Entering Gaussian System, Link 0=g16 Input=charges.com Output=charges.log Initial command: /home/ros/g16/l1.exe "/home/ros/tmp/Gau-1700661.inp" -scrdir="/home/ros/tmp/" Entering Link 1 = /home/ros/g16/l1.exe PID= 1700663. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2016, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision A.03, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2016. ****************************************** Gaussian 16: ES64L-G16RevA.03 25-Dec-2016 1-May-2024 ****************************************** %chk=gau.chk %mem=16GB %nprocshared=12 Will use up to 12 processors via shared memory. ------------------------------------------------------------ #HF/6-31G* SCF=tight Test Pop=MK iop(6/33=2) iop(6/42=6) opt ------------------------------------------------------------ 1/18=20,19=15,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=9,25=1,30=1,71=1/1,2,3; 4//1; 5/5=2,32=2,38=5/2; 6/7=2,8=2,9=2,10=2,15=8,20=1,28=1,33=2,42=6/1,2; 7//1,2,3,16; 1/18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=9,25=1,30=1,71=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,32=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,15=8,19=2,20=1,28=1,33=2,42=6/1,2; 99/9=1/99; --------------------- remark line goes here --------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 7.068 -4.915 2.427 C 6.656 -6.304 2.976 O 8.001 -5.106 1.316 N 5.114 -2.02 1.058 C 3.588 -3.61 1.93 C 4.577 -4.443 2.272 N 5.935 -4.084 2.013 C 6.198 -2.855 1.405 H 7.594 -4.36 3.203 H 7.557 -6.854 3.291 H 5.987 -6.178 3.841 H 6.138 -6.873 2.189 H 8.815 -5.61 1.62 C 3.897 -2.357 1.293 O 7.373 -2.486 1.187 N 2.844 -1.498 0.938 H 4.338 -5.36 2.743 O 2.287 -3.948 2.191 H 3.069 -0.664 0.513 C 1.463 -1.866 1.212 C 1.256 -3.171 1.875 C 0.041 -3.613 2.176 C 0.352 -1.123 0.918 C -1.111 -2.831 1.864 H -0.077 -4.55 2.649 C -0.972 -1.657 1.272 O 0.282 0.158 0.286 H -2.075 -3.19 2.107 H -1.833 -1.09 1.048 C 1.463 0.792 -0.107 C 1.139 2.144 -0.756 H 1.989 0.155 -0.831 H 2.096 0.952 0.776 N 2.392 2.784 -1.156 H 0.612 2.784 -0.033 H 0.505 1.987 -1.641 H 2.888 2.191 -1.837 H 2.988 2.938 -0.331 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5493 estimate D2E/DX2 ! ! R2 R(1,3) 1.4633 estimate D2E/DX2 ! ! R3 R(1,7) 1.4648 estimate D2E/DX2 ! ! R4 R(1,9) 1.0894 estimate D2E/DX2 ! ! R5 R(2,10) 1.1016 estimate D2E/DX2 ! ! R6 R(2,11) 1.1008 estimate D2E/DX2 ! ! R7 R(2,12) 1.1007 estimate D2E/DX2 ! ! R8 R(3,13) 1.0045 estimate D2E/DX2 ! ! R9 R(4,8) 1.4116 estimate D2E/DX2 ! ! R10 R(4,14) 1.2845 estimate D2E/DX2 ! ! R11 R(5,6) 1.3375 estimate D2E/DX2 ! ! R12 R(5,14) 1.4392 estimate D2E/DX2 ! ! R13 R(5,18) 1.3693 estimate D2E/DX2 ! ! R14 R(6,7) 1.4283 estimate D2E/DX2 ! ! R15 R(6,17) 1.0582 estimate D2E/DX2 ! ! R16 R(7,8) 1.3962 estimate D2E/DX2 ! ! R17 R(8,15) 1.2507 estimate D2E/DX2 ! ! R18 R(14,16) 1.4045 estimate D2E/DX2 ! ! R19 R(16,19) 0.9627 estimate D2E/DX2 ! ! R20 R(16,20) 1.4552 estimate D2E/DX2 ! ! R21 R(18,21) 1.3291 estimate D2E/DX2 ! ! R22 R(20,21) 1.4783 estimate D2E/DX2 ! ! R23 R(20,23) 1.3685 estimate D2E/DX2 ! ! R24 R(21,22) 1.3275 estimate D2E/DX2 ! ! R25 R(22,24) 1.4269 estimate D2E/DX2 ! ! R26 R(22,25) 1.0562 estimate D2E/DX2 ! ! R27 R(23,26) 1.4709 estimate D2E/DX2 ! ! R28 R(23,27) 1.4301 estimate D2E/DX2 ! ! R29 R(24,26) 1.3221 estimate D2E/DX2 ! ! R30 R(24,28) 1.057 estimate D2E/DX2 ! ! R31 R(26,29) 1.055 estimate D2E/DX2 ! ! R32 R(27,30) 1.3968 estimate D2E/DX2 ! ! R33 R(30,31) 1.5343 estimate D2E/DX2 ! ! R34 R(30,32) 1.0985 estimate D2E/DX2 ! ! R35 R(30,33) 1.0982 estimate D2E/DX2 ! ! R36 R(31,34) 1.4627 estimate D2E/DX2 ! ! R37 R(31,35) 1.1 estimate D2E/DX2 ! ! R38 R(31,36) 1.0999 estimate D2E/DX2 ! ! R39 R(34,37) 1.0303 estimate D2E/DX2 ! ! R40 R(34,38) 1.0293 estimate D2E/DX2 ! ! A1 A(2,1,3) 108.7574 estimate D2E/DX2 ! ! A2 A(2,1,7) 113.7699 estimate D2E/DX2 ! ! A3 A(2,1,9) 109.4332 estimate D2E/DX2 ! ! A4 A(3,1,7) 110.6484 estimate D2E/DX2 ! ! A5 A(3,1,9) 107.4247 estimate D2E/DX2 ! ! A6 A(7,1,9) 106.6042 estimate D2E/DX2 ! ! A7 A(1,2,10) 109.3557 estimate D2E/DX2 ! ! A8 A(1,2,11) 109.7214 estimate D2E/DX2 ! ! A9 A(1,2,12) 109.5874 estimate D2E/DX2 ! ! A10 A(10,2,11) 109.2407 estimate D2E/DX2 ! ! A11 A(10,2,12) 109.3465 estimate D2E/DX2 ! ! A12 A(11,2,12) 109.5743 estimate D2E/DX2 ! ! A13 A(1,3,13) 110.6336 estimate D2E/DX2 ! ! A14 A(8,4,14) 121.8301 estimate D2E/DX2 ! ! A15 A(6,5,14) 119.7778 estimate D2E/DX2 ! ! A16 A(6,5,18) 120.0051 estimate D2E/DX2 ! ! A17 A(14,5,18) 120.2166 estimate D2E/DX2 ! ! A18 A(5,6,7) 120.0077 estimate D2E/DX2 ! ! A19 A(5,6,17) 119.1096 estimate D2E/DX2 ! ! A20 A(7,6,17) 120.8795 estimate D2E/DX2 ! ! A21 A(1,7,6) 122.7898 estimate D2E/DX2 ! ! A22 A(1,7,8) 118.4743 estimate D2E/DX2 ! ! A23 A(6,7,8) 118.6405 estimate D2E/DX2 ! ! A24 A(4,8,7) 118.8872 estimate D2E/DX2 ! ! A25 A(4,8,15) 120.2687 estimate D2E/DX2 ! ! A26 A(7,8,15) 120.8356 estimate D2E/DX2 ! ! A27 A(4,14,5) 120.8521 estimate D2E/DX2 ! ! A28 A(4,14,16) 120.2404 estimate D2E/DX2 ! ! A29 A(5,14,16) 118.906 estimate D2E/DX2 ! ! A30 A(14,16,19) 117.787 estimate D2E/DX2 ! ! A31 A(14,16,20) 120.6124 estimate D2E/DX2 ! ! A32 A(19,16,20) 121.6004 estimate D2E/DX2 ! ! A33 A(5,18,21) 123.1884 estimate D2E/DX2 ! ! A34 A(16,20,21) 116.1396 estimate D2E/DX2 ! ! A35 A(16,20,23) 126.3476 estimate D2E/DX2 ! ! A36 A(21,20,23) 117.5127 estimate D2E/DX2 ! ! A37 A(18,21,20) 120.9353 estimate D2E/DX2 ! ! A38 A(18,21,22) 117.4788 estimate D2E/DX2 ! ! A39 A(20,21,22) 121.5859 estimate D2E/DX2 ! ! A40 A(21,22,24) 120.457 estimate D2E/DX2 ! ! A41 A(21,22,25) 119.9452 estimate D2E/DX2 ! ! A42 A(24,22,25) 119.5978 estimate D2E/DX2 ! ! A43 A(20,23,26) 118.8133 estimate D2E/DX2 ! ! A44 A(20,23,27) 128.3882 estimate D2E/DX2 ! ! A45 A(26,23,27) 112.7985 estimate D2E/DX2 ! ! A46 A(22,24,26) 119.9782 estimate D2E/DX2 ! ! A47 A(22,24,28) 119.9947 estimate D2E/DX2 ! ! A48 A(26,24,28) 120.0271 estimate D2E/DX2 ! ! A49 A(23,26,24) 121.6528 estimate D2E/DX2 ! ! A50 A(23,26,29) 119.2364 estimate D2E/DX2 ! ! A51 A(24,26,29) 119.1108 estimate D2E/DX2 ! ! A52 A(23,27,30) 119.3077 estimate D2E/DX2 ! ! A53 A(27,30,31) 109.9025 estimate D2E/DX2 ! ! A54 A(27,30,32) 109.0922 estimate D2E/DX2 ! ! A55 A(27,30,33) 109.102 estimate D2E/DX2 ! ! A56 A(31,30,32) 109.4705 estimate D2E/DX2 ! ! A57 A(31,30,33) 109.4783 estimate D2E/DX2 ! ! A58 A(32,30,33) 109.7816 estimate D2E/DX2 ! ! A59 A(30,31,34) 108.6828 estimate D2E/DX2 ! ! A60 A(30,31,35) 109.6229 estimate D2E/DX2 ! ! A61 A(30,31,36) 109.6506 estimate D2E/DX2 ! ! A62 A(34,31,35) 109.6065 estimate D2E/DX2 ! ! A63 A(34,31,36) 109.6444 estimate D2E/DX2 ! ! A64 A(35,31,36) 109.6171 estimate D2E/DX2 ! ! A65 A(31,34,37) 109.9573 estimate D2E/DX2 ! ! A66 A(31,34,38) 110.0154 estimate D2E/DX2 ! ! A67 A(37,34,38) 109.7026 estimate D2E/DX2 ! ! D1 D(3,1,2,10) 57.7944 estimate D2E/DX2 ! ! D2 D(3,1,2,11) 177.594 estimate D2E/DX2 ! ! D3 D(3,1,2,12) -62.0531 estimate D2E/DX2 ! ! D4 D(7,1,2,10) -178.3916 estimate D2E/DX2 ! ! D5 D(7,1,2,11) -58.592 estimate D2E/DX2 ! ! D6 D(7,1,2,12) 61.7609 estimate D2E/DX2 ! ! D7 D(9,1,2,10) -59.2812 estimate D2E/DX2 ! ! D8 D(9,1,2,11) 60.5185 estimate D2E/DX2 ! ! D9 D(9,1,2,12) -179.1287 estimate D2E/DX2 ! ! D10 D(2,1,3,13) -59.1146 estimate D2E/DX2 ! ! D11 D(7,1,3,13) 175.2328 estimate D2E/DX2 ! ! D12 D(9,1,3,13) 59.2351 estimate D2E/DX2 ! ! D13 D(2,1,7,6) 8.6041 estimate D2E/DX2 ! ! D14 D(2,1,7,8) -175.0 estimate D2E/DX2 ! ! D15 D(3,1,7,6) 131.387 estimate D2E/DX2 ! ! D16 D(3,1,7,8) -52.2171 estimate D2E/DX2 ! ! D17 D(9,1,7,6) -112.1063 estimate D2E/DX2 ! ! D18 D(9,1,7,8) 64.2896 estimate D2E/DX2 ! ! D19 D(14,4,8,7) 0.3949 estimate D2E/DX2 ! ! D20 D(14,4,8,15) -178.5599 estimate D2E/DX2 ! ! D21 D(8,4,14,5) 0.2164 estimate D2E/DX2 ! ! D22 D(8,4,14,16) 179.7654 estimate D2E/DX2 ! ! D23 D(14,5,6,7) 0.4194 estimate D2E/DX2 ! ! D24 D(14,5,6,17) 179.7814 estimate D2E/DX2 ! ! D25 D(18,5,6,7) -179.3164 estimate D2E/DX2 ! ! D26 D(18,5,6,17) 0.0455 estimate D2E/DX2 ! ! D27 D(6,5,14,4) -0.6365 estimate D2E/DX2 ! ! D28 D(6,5,14,16) 179.8086 estimate D2E/DX2 ! ! D29 D(18,5,14,4) 179.0988 estimate D2E/DX2 ! ! D30 D(18,5,14,16) -0.4561 estimate D2E/DX2 ! ! D31 D(6,5,18,21) -179.7798 estimate D2E/DX2 ! ! D32 D(14,5,18,21) 0.4855 estimate D2E/DX2 ! ! D33 D(5,6,7,1) 176.5712 estimate D2E/DX2 ! ! D34 D(5,6,7,8) 0.181 estimate D2E/DX2 ! ! D35 D(17,6,7,1) -2.7793 estimate D2E/DX2 ! ! D36 D(17,6,7,8) -179.1695 estimate D2E/DX2 ! ! D37 D(1,7,8,4) -177.1377 estimate D2E/DX2 ! ! D38 D(1,7,8,15) 1.811 estimate D2E/DX2 ! ! D39 D(6,7,8,4) -0.5897 estimate D2E/DX2 ! ! D40 D(6,7,8,15) 178.359 estimate D2E/DX2 ! ! D41 D(4,14,16,19) 0.428 estimate D2E/DX2 ! ! D42 D(4,14,16,20) -179.4112 estimate D2E/DX2 ! ! D43 D(5,14,16,19) 179.9857 estimate D2E/DX2 ! ! D44 D(5,14,16,20) 0.1465 estimate D2E/DX2 ! ! D45 D(14,16,20,21) 0.1334 estimate D2E/DX2 ! ! D46 D(14,16,20,23) -179.9878 estimate D2E/DX2 ! ! D47 D(19,16,20,21) -179.6995 estimate D2E/DX2 ! ! D48 D(19,16,20,23) 0.1792 estimate D2E/DX2 ! ! D49 D(5,18,21,20) -0.1865 estimate D2E/DX2 ! ! D50 D(5,18,21,22) 179.7409 estimate D2E/DX2 ! ! D51 D(16,20,21,18) -0.1255 estimate D2E/DX2 ! ! D52 D(16,20,21,22) 179.9501 estimate D2E/DX2 ! ! D53 D(23,20,21,18) 179.9847 estimate D2E/DX2 ! ! D54 D(23,20,21,22) 0.0603 estimate D2E/DX2 ! ! D55 D(16,20,23,26) -179.9362 estimate D2E/DX2 ! ! D56 D(16,20,23,27) 0.1114 estimate D2E/DX2 ! ! D57 D(21,20,23,26) -0.059 estimate D2E/DX2 ! ! D58 D(21,20,23,27) 179.9887 estimate D2E/DX2 ! ! D59 D(18,21,22,24) -179.9307 estimate D2E/DX2 ! ! D60 D(18,21,22,25) 0.0175 estimate D2E/DX2 ! ! D61 D(20,21,22,24) -0.0038 estimate D2E/DX2 ! ! D62 D(20,21,22,25) 179.9444 estimate D2E/DX2 ! ! D63 D(21,22,24,26) -0.054 estimate D2E/DX2 ! ! D64 D(21,22,24,28) -179.9973 estimate D2E/DX2 ! ! D65 D(25,22,24,26) 179.9976 estimate D2E/DX2 ! ! D66 D(25,22,24,28) 0.0544 estimate D2E/DX2 ! ! D67 D(20,23,26,24) 0.0039 estimate D2E/DX2 ! ! D68 D(20,23,26,29) -179.9706 estimate D2E/DX2 ! ! D69 D(27,23,26,24) 179.9634 estimate D2E/DX2 ! ! D70 D(27,23,26,29) -0.0111 estimate D2E/DX2 ! ! D71 D(20,23,27,30) -0.0929 estimate D2E/DX2 ! ! D72 D(26,23,27,30) 179.9523 estimate D2E/DX2 ! ! D73 D(22,24,26,23) 0.0542 estimate D2E/DX2 ! ! D74 D(22,24,26,29) -179.9712 estimate D2E/DX2 ! ! D75 D(28,24,26,23) 179.9975 estimate D2E/DX2 ! ! D76 D(28,24,26,29) -0.0279 estimate D2E/DX2 ! ! D77 D(23,27,30,31) -179.9458 estimate D2E/DX2 ! ! D78 D(23,27,30,32) 60.0248 estimate D2E/DX2 ! ! D79 D(23,27,30,33) -59.9008 estimate D2E/DX2 ! ! D80 D(27,30,31,34) 179.9717 estimate D2E/DX2 ! ! D81 D(27,30,31,35) 60.1948 estimate D2E/DX2 ! ! D82 D(27,30,31,36) -60.1888 estimate D2E/DX2 ! ! D83 D(32,30,31,34) -60.2289 estimate D2E/DX2 ! ! D84 D(32,30,31,35) 179.9941 estimate D2E/DX2 ! ! D85 D(32,30,31,36) 59.6106 estimate D2E/DX2 ! ! D86 D(33,30,31,34) 60.1555 estimate D2E/DX2 ! ! D87 D(33,30,31,35) -59.6215 estimate D2E/DX2 ! ! D88 D(33,30,31,36) 179.995 estimate D2E/DX2 ! ! D89 D(30,31,34,37) 60.4902 estimate D2E/DX2 ! ! D90 D(30,31,34,38) -60.4412 estimate D2E/DX2 ! ! D91 D(35,31,34,37) -179.7227 estimate D2E/DX2 ! ! D92 D(35,31,34,38) 59.346 estimate D2E/DX2 ! ! D93 D(36,31,34,37) -59.3533 estimate D2E/DX2 ! ! D94 D(36,31,34,38) 179.7154 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 211 maximum allowed number of steps= 228. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 7.068000 -4.915000 2.427000 2 6 0 6.656000 -6.304000 2.976000 3 8 0 8.001000 -5.106000 1.316000 4 7 0 5.114000 -2.020000 1.058000 5 6 0 3.588000 -3.610000 1.930000 6 6 0 4.577000 -4.443000 2.272000 7 7 0 5.935000 -4.084000 2.013000 8 6 0 6.198000 -2.855000 1.405000 9 1 0 7.594000 -4.360000 3.203000 10 1 0 7.557000 -6.854000 3.291000 11 1 0 5.987000 -6.178000 3.841000 12 1 0 6.138000 -6.873000 2.189000 13 1 0 8.815000 -5.610000 1.620000 14 6 0 3.897000 -2.357000 1.293000 15 8 0 7.373000 -2.486000 1.187000 16 7 0 2.844000 -1.498000 0.938000 17 1 0 4.338000 -5.360000 2.743000 18 8 0 2.287000 -3.948000 2.191000 19 1 0 3.069000 -0.664000 0.513000 20 6 0 1.463000 -1.866000 1.212000 21 6 0 1.256000 -3.171000 1.875000 22 6 0 0.041000 -3.613000 2.176000 23 6 0 0.352000 -1.123000 0.918000 24 6 0 -1.111000 -2.831000 1.864000 25 1 0 -0.077000 -4.550000 2.649000 26 6 0 -0.972000 -1.657000 1.272000 27 8 0 0.282000 0.158000 0.286000 28 1 0 -2.075000 -3.190000 2.107000 29 1 0 -1.833000 -1.090000 1.048000 30 6 0 1.463000 0.792000 -0.107000 31 6 0 1.139000 2.144000 -0.756000 32 1 0 1.989000 0.155000 -0.831000 33 1 0 2.096000 0.952000 0.776000 34 7 0 2.392000 2.784000 -1.156000 35 1 0 0.612000 2.784000 -0.033000 36 1 0 0.505000 1.987000 -1.641000 37 1 0 2.888000 2.191000 -1.837000 38 1 0 2.988000 2.938000 -0.331000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.549344 0.000000 3 O 1.463315 2.449455 0.000000 4 N 3.751440 4.940561 4.233761 0.000000 5 C 3.749725 4.214781 4.699955 2.370055 0.000000 6 C 2.540057 2.877704 3.616252 2.762805 1.337525 7 N 1.464802 2.524997 2.408038 2.417884 2.395824 8 C 2.458655 3.817513 2.885434 1.411627 2.767264 9 H 1.089439 2.170371 2.069525 4.028278 4.269785 10 H 2.178380 1.101602 2.674559 5.858506 5.303661 11 H 2.182459 1.100755 3.403088 5.078994 4.000218 12 H 2.180667 1.100661 2.712045 5.087175 4.149307 13 H 2.046041 2.642282 1.004504 5.186651 5.605143 14 C 4.229014 5.101311 4.939671 1.284478 1.439187 15 O 2.744206 4.276884 2.697300 2.310168 4.017667 16 N 5.633399 6.463933 6.305172 2.332334 2.449111 17 H 2.784022 2.513672 3.939342 3.820602 2.070258 18 O 4.883518 5.025447 5.895455 3.604553 1.369294 19 H 6.142182 7.123380 6.685865 2.513521 3.310010 20 C 6.495279 7.055125 7.297524 3.657490 2.841247 21 C 6.093077 6.339392 7.039299 4.108096 2.373599 22 C 7.151009 7.186077 8.144338 5.433498 3.555522 23 C 7.858817 8.415375 8.633070 4.847768 4.204879 24 C 8.459082 8.580476 9.407682 6.329138 4.763591 25 H 7.157760 6.965395 8.206102 5.989880 3.851336 26 C 8.751582 9.093108 9.613130 6.100571 5.004076 27 O 8.738936 9.466859 9.399657 5.356108 5.275433 28 H 9.309805 9.310345 10.287007 7.358738 5.681311 29 H 9.785707 10.147221 10.625800 7.008981 6.042811 30 C 8.390890 9.318012 8.919461 4.753354 5.295526 31 C 9.752641 10.757965 10.195231 6.035737 6.805932 32 H 7.881352 8.831354 8.272356 4.250244 4.935093 33 H 7.865639 8.847776 8.477027 4.245071 4.936560 34 N 9.694198 10.855730 9.991184 5.948907 7.199795 35 H 10.344377 11.321473 10.893540 6.673582 7.320736 36 H 10.356602 11.308942 10.735200 6.677090 7.320064 37 H 9.281666 10.465554 9.451475 5.573923 6.952114 38 H 9.269443 10.478790 9.620224 5.570544 6.953303 6 7 8 9 10 6 C 0.000000 7 N 1.428330 0.000000 8 C 2.429213 1.396164 0.000000 9 H 3.158471 2.060232 2.728854 0.000000 10 H 3.966318 3.455006 4.625568 2.495826 0.000000 11 H 2.731316 2.780130 4.125645 2.508908 1.795655 12 H 2.889379 2.801911 4.094213 3.076248 1.796754 13 H 4.443831 3.282914 3.805908 2.357802 2.433586 14 C 2.402548 2.766654 2.356936 4.618216 6.132749 15 O 3.581158 2.302982 1.250724 2.761335 4.851814 16 N 3.668224 4.171007 3.648130 5.990306 7.512371 17 H 1.058230 2.170596 3.394830 3.437024 3.590864 18 O 2.344288 3.654871 4.136226 5.418315 6.117821 19 H 4.432718 4.707479 3.922599 6.432118 8.134834 20 C 4.178699 5.055681 4.841032 6.911822 8.144889 21 C 3.578356 4.769240 4.974346 6.583886 7.434524 22 C 4.612311 5.915036 6.251212 7.659017 8.260603 23 C 5.541330 6.413769 6.116593 8.255057 9.507235 24 C 5.926074 7.158095 7.323438 8.939116 9.662043 25 H 4.670470 6.063481 6.617869 7.693325 7.999908 26 C 6.289133 7.358401 7.270612 9.187564 10.189652 27 O 6.600032 7.275541 6.732710 9.076704 10.541527 28 H 6.770992 8.060284 8.309486 9.801004 10.373147 29 H 7.336817 8.380757 8.230409 10.208097 11.243969 30 C 6.539255 6.947558 6.164980 8.665354 10.351065 31 C 8.023540 8.334084 7.433263 9.982120 11.770002 32 H 6.121107 6.452005 5.636974 8.250722 9.854927 33 H 6.123676 6.452084 5.631633 8.020952 9.852988 34 N 8.291860 8.352535 7.269297 9.853853 11.804409 35 H 8.559426 8.926918 8.066571 10.500322 12.335844 36 H 8.557900 8.927130 8.070522 10.677203 12.337691 37 H 7.984144 7.967580 6.850458 9.511237 11.397718 38 H 7.986219 7.967912 6.846652 9.325513 11.396399 11 12 13 14 15 11 H 0.000000 12 H 1.798591 0.000000 13 H 3.640474 3.014176 0.000000 14 C 5.045834 5.120464 5.905562 0.000000 15 O 4.753480 4.666369 3.467885 3.480008 0.000000 16 N 6.340998 6.426979 7.281930 1.404534 4.642196 17 H 2.143345 2.415799 4.622462 3.363776 4.460071 18 O 4.624435 4.835890 6.760404 2.435115 5.386358 19 H 7.070679 7.125968 7.661911 2.039665 4.722116 20 C 6.780233 6.919552 8.260503 2.484351 5.942485 21 C 5.940502 6.134927 7.946838 2.824217 6.193566 22 C 6.686282 6.913840 9.015554 4.150417 7.483747 23 C 8.114812 8.255649 9.604600 3.772321 7.157134 24 C 8.092746 8.306106 10.310570 5.062685 8.517958 25 H 6.390880 6.650876 9.013884 4.737157 7.867658 26 C 8.687168 8.865644 10.560903 4.919106 8.386506 27 O 9.237421 9.346074 10.385638 4.517466 7.621340 28 H 8.771017 9.001366 11.166274 6.084511 9.518756 29 H 9.738634 9.913718 11.581774 5.873518 9.312281 30 C 9.199684 9.267117 9.900507 4.219071 6.880975 31 C 10.671982 10.722375 11.166507 5.662505 8.004680 32 H 8.827144 8.702148 9.264821 3.802892 6.327295 33 H 8.681648 8.919919 9.429589 3.802679 6.311537 34 N 10.872510 10.884815 10.927961 5.890035 7.620558 35 H 11.145221 11.345995 11.852462 6.243347 8.658662 36 H 11.259302 11.175831 11.721972 6.243745 8.670337 37 H 10.577507 10.436823 10.389215 5.612422 7.150813 38 H 10.464275 10.607951 10.527518 5.612547 7.138090 16 17 18 19 20 16 N 0.000000 17 H 4.517201 0.000000 18 O 2.807625 2.550500 0.000000 19 H 0.962708 5.351231 3.769863 0.000000 20 C 1.455219 4.776779 2.443796 2.124298 0.000000 21 C 2.489707 3.878643 1.329115 3.380394 1.478324 22 C 3.723262 4.673083 2.270895 4.542131 2.450181 23 C 2.520137 6.096802 3.653133 2.785102 1.368505 24 C 4.275089 6.071251 3.591799 4.898315 2.825209 25 H 4.557901 4.489673 2.482068 5.436985 3.411807 26 C 3.833887 6.638686 4.088315 4.229871 2.444689 27 O 3.119501 7.275734 4.950584 2.914547 2.519685 28 H 5.331603 6.799997 4.428167 5.948298 3.882196 29 H 4.696051 7.693320 5.142860 4.949475 3.390087 30 C 2.871112 7.364457 5.331733 2.254678 2.967276 31 C 4.363579 8.876183 6.864050 3.635949 4.478627 32 H 2.567644 6.979004 5.104498 1.908795 2.921466 33 H 2.566758 6.981189 5.103793 1.904561 2.920943 34 N 4.787971 9.236550 7.518860 3.890063 5.300280 35 H 4.925463 9.376246 7.285027 4.268919 4.888428 36 H 4.926194 9.374954 7.285875 4.271020 4.889068 37 H 4.616414 8.949665 7.367042 3.702200 5.271269 38 H 4.616188 8.951468 7.366742 3.700446 5.271137 21 22 23 24 25 21 C 0.000000 22 C 1.327475 0.000000 23 C 2.434619 2.807024 0.000000 24 C 2.391320 1.426875 2.439785 0.000000 25 H 2.068237 1.056230 3.863254 2.154145 0.000000 26 C 2.760397 2.381034 1.470866 1.322143 3.326650 27 O 3.815211 4.225000 1.430135 3.655770 5.279954 28 H 3.339124 2.158969 3.402431 1.056989 2.476968 29 H 3.815286 3.339130 2.189113 2.053831 4.197420 30 C 4.435825 5.161221 2.439707 4.861733 6.205167 31 C 5.931701 6.553265 3.754322 6.056197 7.608043 32 H 4.349943 5.199479 2.715153 5.078309 6.206108 33 H 4.348854 5.198293 2.714282 5.077370 6.205003 34 N 6.777867 7.586240 4.871111 7.274588 8.623314 35 H 6.286273 6.791710 4.029473 6.172160 7.839350 36 H 6.287386 6.792995 4.030383 6.173298 7.840612 37 H 6.722605 7.608942 5.000392 7.410121 8.623022 38 H 6.722064 7.608249 5.000022 7.409534 8.622341 26 27 28 29 30 26 C 0.000000 27 O 2.416389 0.000000 28 H 2.064927 4.481138 0.000000 29 H 1.054982 2.571259 2.364328 0.000000 30 C 3.718665 1.396841 5.768498 3.967312 0.000000 31 C 4.797573 2.400918 6.854059 4.748258 1.534301 32 H 4.058753 2.039987 6.028015 4.437156 1.098463 33 H 4.057773 2.039885 6.027020 4.436304 1.098170 34 N 6.077348 3.664334 8.141863 6.141345 2.435468 35 H 4.892296 2.665809 6.891172 4.706853 2.167427 36 H 4.893448 2.666139 6.892404 4.707961 2.167705 37 H 6.274758 3.928289 8.315147 6.432420 2.642106 38 H 6.274172 3.928298 8.314457 6.431832 2.642180 31 32 33 34 35 31 C 0.000000 32 H 2.164312 0.000000 33 H 2.164194 1.796972 0.000000 34 N 1.462740 2.679492 2.678892 0.000000 35 H 1.100026 3.073203 2.492581 2.104645 0.000000 36 H 1.099923 2.492906 3.073173 2.105042 1.797866 37 H 2.056641 2.442444 2.998359 1.030255 2.964159 38 H 2.056663 2.998848 2.442398 1.029348 2.399562 36 37 38 36 H 0.000000 37 H 2.399734 0.000000 38 H 2.964083 1.684056 0.000000 Stoichiometry C14H16N4O4 Framework group C1[X(C14H16N4O4)] Deg. of freedom 108 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.728550 -0.274613 -0.228053 2 6 0 5.377706 1.124032 -0.076876 3 8 0 5.308737 -1.173089 0.770654 4 7 0 1.177126 -1.476664 -0.102483 5 6 0 1.169309 0.892955 -0.057704 6 6 0 2.505539 0.945744 -0.083693 7 7 0 3.267471 -0.261700 -0.124474 8 6 0 2.588242 -1.481403 -0.140161 9 1 0 4.967437 -0.680840 -1.210290 10 1 0 6.469300 1.034599 -0.194993 11 1 0 4.983589 1.801924 -0.849402 12 1 0 5.150952 1.530204 0.920651 13 1 0 6.303567 -1.241674 0.649670 14 6 0 0.504202 -0.383319 -0.061843 15 8 0 3.213505 -2.562590 -0.206441 16 7 0 -0.899559 -0.417453 -0.030141 17 1 0 2.983546 1.889863 -0.083880 18 8 0 0.438639 2.050740 -0.032751 19 1 0 -1.327719 -1.279702 -0.033637 20 6 0 -1.670258 0.816475 0.003107 21 6 0 -0.889948 2.072076 -0.001967 22 6 0 -1.483015 3.259390 0.025347 23 6 0 -3.034442 0.920085 0.035879 24 6 0 -2.906153 3.356368 0.060664 25 1 0 -0.900033 4.140152 0.021817 26 6 0 -3.643205 2.258738 0.065269 27 8 0 -4.004857 -0.130367 0.047281 28 1 0 -3.370735 4.305539 0.082227 29 1 0 -4.694224 2.346370 0.091079 30 6 0 -3.574584 -1.459033 0.021236 31 6 0 -4.785792 -2.400713 0.038424 32 1 0 -2.948717 -1.651375 0.903232 33 1 0 -2.990853 -1.629894 -0.893117 34 7 0 -4.305725 -3.782137 0.009892 35 1 0 -5.414463 -2.210112 -0.843904 36 1 0 -5.372550 -2.231978 0.953340 37 1 0 -3.719817 -3.967948 0.836700 38 1 0 -3.759570 -3.947702 -0.846765 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4582752 0.1529305 0.1157201 Standard basis: 6-31G(d) (6D, 7F) There are 362 symmetry adapted cartesian basis functions of A symmetry. There are 362 symmetry adapted basis functions of A symmetry. 362 basis functions, 680 primitive gaussians, 362 cartesian basis functions 80 alpha electrons 80 beta electrons nuclear repulsion energy 1779.2993224930 Hartrees. NAtoms= 38 NActive= 38 NUniq= 38 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 362 RedAO= T EigKep= 3.18D-04 NBF= 362 NBsUse= 362 1.00D-06 EigRej= -1.00D+00 NBFU= 362 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1056.62186469 A.U. after 15 cycles NFock= 15 Conv=0.80D-08 -V/T= 2.0027 SCF density gives NOpUse= 1 NOpAll= 1. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: BldTbl: Degeneracy threshold= 1.00D-02 Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -20.63501 -20.60267 -20.56747 -20.50487 -15.63901 Alpha occ. eigenvalues -- -15.62249 -15.56244 -15.55614 -11.37966 -11.36801 Alpha occ. eigenvalues -- -11.34922 -11.32986 -11.32937 -11.32809 -11.32355 Alpha occ. eigenvalues -- -11.31597 -11.29793 -11.26466 -11.25465 -11.24411 Alpha occ. eigenvalues -- -11.24036 -11.23427 -1.47959 -1.40765 -1.37989 Alpha occ. eigenvalues -- -1.33887 -1.30211 -1.26504 -1.20929 -1.18791 Alpha occ. eigenvalues -- -1.16049 -1.09444 -1.03991 -1.03335 -1.01274 Alpha occ. eigenvalues -- -0.97969 -0.93630 -0.89558 -0.88105 -0.85822 Alpha occ. eigenvalues -- -0.84158 -0.81096 -0.77945 -0.75943 -0.72594 Alpha occ. eigenvalues -- -0.71412 -0.70888 -0.70696 -0.70234 -0.67909 Alpha occ. eigenvalues -- -0.67414 -0.66089 -0.64915 -0.64835 -0.63737 Alpha occ. eigenvalues -- -0.61577 -0.61273 -0.60045 -0.58358 -0.57843 Alpha occ. eigenvalues -- -0.57232 -0.57126 -0.56532 -0.55838 -0.54273 Alpha occ. eigenvalues -- -0.53898 -0.52867 -0.51417 -0.50897 -0.50442 Alpha occ. eigenvalues -- -0.47890 -0.46508 -0.45153 -0.43760 -0.42146 Alpha occ. eigenvalues -- -0.40966 -0.39573 -0.35265 -0.31703 -0.30509 Alpha virt. eigenvalues -- 0.09023 0.13385 0.14216 0.18817 0.20014 Alpha virt. eigenvalues -- 0.20264 0.22209 0.24271 0.25693 0.26179 Alpha virt. eigenvalues -- 0.26292 0.26971 0.27879 0.28648 0.29258 Alpha virt. eigenvalues -- 0.29858 0.31295 0.32125 0.32409 0.33492 Alpha virt. eigenvalues -- 0.33651 0.33764 0.33980 0.36422 0.37482 Alpha virt. eigenvalues -- 0.38517 0.39035 0.39921 0.41571 0.41868 Alpha virt. eigenvalues -- 0.43454 0.43779 0.44930 0.47557 0.49066 Alpha virt. eigenvalues -- 0.49375 0.51636 0.52230 0.54825 0.56238 Alpha virt. eigenvalues -- 0.56688 0.59688 0.61438 0.66269 0.67551 Alpha virt. eigenvalues -- 0.68646 0.68929 0.71637 0.72418 0.72946 Alpha virt. eigenvalues -- 0.73207 0.75121 0.75458 0.75931 0.76700 Alpha virt. eigenvalues -- 0.77860 0.78566 0.79125 0.80273 0.80685 Alpha virt. eigenvalues -- 0.80896 0.81732 0.82319 0.83037 0.83640 Alpha virt. eigenvalues -- 0.85277 0.85822 0.86678 0.87778 0.89058 Alpha virt. eigenvalues -- 0.89725 0.91256 0.91607 0.92557 0.93307 Alpha virt. eigenvalues -- 0.94702 0.97233 0.97908 0.98025 1.00414 Alpha virt. eigenvalues -- 1.01061 1.01620 1.02779 1.04695 1.05305 Alpha virt. eigenvalues -- 1.06477 1.07611 1.07764 1.09244 1.10190 Alpha virt. eigenvalues -- 1.10277 1.11773 1.12357 1.13305 1.14076 Alpha virt. eigenvalues -- 1.14895 1.15122 1.15363 1.15931 1.16692 Alpha virt. eigenvalues -- 1.16911 1.17656 1.18102 1.19330 1.20284 Alpha virt. eigenvalues -- 1.21121 1.21320 1.22271 1.23302 1.24322 Alpha virt. eigenvalues -- 1.25275 1.25620 1.26312 1.26534 1.28294 Alpha virt. eigenvalues -- 1.30578 1.31660 1.34126 1.35628 1.37637 Alpha virt. eigenvalues -- 1.38275 1.38651 1.40540 1.41926 1.42517 Alpha virt. eigenvalues -- 1.43590 1.44423 1.46480 1.46868 1.49128 Alpha virt. eigenvalues -- 1.51502 1.51640 1.52494 1.54443 1.57673 Alpha virt. eigenvalues -- 1.60858 1.61136 1.63196 1.64432 1.65809 Alpha virt. eigenvalues -- 1.66369 1.66675 1.68468 1.69285 1.70545 Alpha virt. eigenvalues -- 1.70862 1.71229 1.71824 1.73064 1.74248 Alpha virt. eigenvalues -- 1.75462 1.77067 1.78134 1.80164 1.83631 Alpha virt. eigenvalues -- 1.84927 1.88069 1.90044 1.93448 1.95506 Alpha virt. eigenvalues -- 1.95866 1.99886 2.00748 2.02570 2.04119 Alpha virt. eigenvalues -- 2.05173 2.05794 2.06520 2.10703 2.10848 Alpha virt. eigenvalues -- 2.11461 2.13074 2.13623 2.14503 2.15476 Alpha virt. eigenvalues -- 2.16033 2.17211 2.18006 2.18860 2.19886 Alpha virt. eigenvalues -- 2.22127 2.22280 2.24031 2.24417 2.26480 Alpha virt. eigenvalues -- 2.27491 2.28289 2.29095 2.30327 2.31824 Alpha virt. eigenvalues -- 2.33395 2.33483 2.33885 2.35349 2.37851 Alpha virt. eigenvalues -- 2.38907 2.40068 2.41581 2.42034 2.45964 Alpha virt. eigenvalues -- 2.47400 2.47683 2.48884 2.50542 2.51144 Alpha virt. eigenvalues -- 2.52042 2.54952 2.55864 2.57284 2.58850 Alpha virt. 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-0.000057 33 H -0.000059 0.003542 34 N 0.330079 0.330099 35 H 0.004405 -0.002914 36 H -0.002919 0.004395 37 H 0.395057 -0.024350 38 H -0.024350 0.395125 Mulliken charges: 1 1 C 0.433588 2 C -0.543081 3 O -0.732443 4 N -0.716035 5 C 0.286181 6 C 0.116753 7 N -0.801715 8 C 0.989375 9 H 0.187476 10 H 0.185519 11 H 0.165733 12 H 0.192829 13 H 0.438077 14 C 0.725937 15 O -0.623380 16 N -0.972013 17 H 0.265961 18 O -0.716898 19 H 0.420215 20 C 0.274325 21 C 0.442179 22 C -0.300713 23 C 0.368413 24 C -0.177571 25 H 0.221151 26 C -0.224938 27 O -0.693086 28 H 0.216466 29 H 0.223717 30 C -0.028443 31 C -0.143970 32 H 0.154262 33 H 0.153215 34 N -0.834471 35 H 0.186409 36 H 0.186836 37 H 0.337131 38 H 0.337010 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.621063 2 C 0.001000 3 O -0.294366 4 N -0.716035 5 C 0.286181 6 C 0.382714 7 N -0.801715 8 C 0.989375 14 C 0.725937 15 O -0.623380 16 N -0.551798 18 O -0.716898 20 C 0.274325 21 C 0.442179 22 C -0.079563 23 C 0.368413 24 C 0.038895 26 C -0.001220 27 O -0.693086 30 C 0.279034 31 C 0.229275 34 N -0.160330 DipInt: DoE/N= T F RetVal/Mat= T F Init=T NMatP= 1 IDeriv=0 Min/MaxMlt= 0 4 Entering OneElI... OneElI was handed 2147146771 working-precision words. Multipole integrals L=0 to 4 MinM= 0 MaxM= 0. Requested accuracy = 0.1000D-12 PrtBox: NBox= 1 Levels= 1 BoxLen= 35.86 SMaxX= 22.46 Shift= 10.231852 7.498335 2.287116 Box 1 Number 0 centers from 1 to 120: ShPair: Thresh= 1.00D-13 NBox= 1 BxSize= 3.59D+01 RnKept= 2.14D+01 NSMCal= 7260 NSMKep= 5045 PrmmSu-InSpLW: IPartL= 0 NPrtUS= 1 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 0 NThAct= 1. PrsmSu: NPrtUS= 1 ThrOK=F IAlg=1 NPAlg=1 LenDen= 0 ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 0. Prism: IPart= 0 DynPar=F LinDyn=F Incr= 50. PRISM was handed 2146684403 working-precision words and 5045 shell-pairs IPart= 0 NShTot= 5045 NBatch= 61 AvBLen= 82.7 PrsmSu-ThDecC: IPartSL= 0 0 NPrtUSL= 1 1 IThBeg= 0 IThEnd= 0 CPU= -1 GPU= -1 NThAct= 1. PrSmSu: NxtVal= 51. Electronic moments (au): -160.00000000 0.43104892 2.58286051 -0.40306874 -6489.05266062 -2220.10734678 -146.61815233 9.63743870 -3.81319633 0.30960290 -7334.40135579 111.72672492 -16.41915959 6503.34570403 6483.78935522 -795.39742382 -188.20270078 86.97117491 -24.93265544 205.48507137 -470886.89674620 -74532.19183093 -610.47061046 -33624.97447383 -6007.44162634 -8239.71528154 -523.46343977 -133.87637568 46.19775049 -90937.58727598 -7995.52231562 -1999.40216527 2240.64706155 628.75125330 -111.81712476 Electronic spatial extent (au): = 8855.7782 DipInt: DoE/N= F T RetVal/Mat= T F Init=T NMatP= 1 IDeriv=0 Min/MaxMlt= 0 4 Nuclear moments (au): 160.00000000 -0.00000000 0.00000000 0.00000000 6405.38353867 2115.59169262 50.34545491 -0.00000000 -0.00000000 0.00000000 7719.05184662 18.88446514 16.25349306 -6531.39236792 -6330.37748530 764.63364931 187.79128951 -116.74865580 29.62177042 -203.62614141 451692.59378251 66446.87589352 128.31414503 32819.31673812 5835.89352326 7673.14747172 508.00296849 143.22629683 -47.09257119 85025.38419824 4148.69200304 641.58264731 -2196.96435049 -609.29334851 252.49798122 Total moments (au): -0.00000000 0.43104892 2.58286051 -0.40306874 -83.66912195 -104.51565417 -96.27269742 9.63743870 -3.81319633 0.30960290 384.65049082 130.61119006 -0.16566653 -28.04666389 153.41186993 -30.76377452 -0.41141127 -29.77748089 4.68911498 1.85892996 -19194.30296369 -8085.31593741 -482.15646542 -805.65773570 -171.54810309 -566.56780981 -15.46047128 9.34992116 -0.89482070 -5912.20307774 -3846.83031259 -1357.81951797 43.68271106 19.45790479 140.68085646 Traceless Quadrup. (au): 11.15003590 -9.69649632 -1.45353957 9.63743870 -3.81319633 0.30960290 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.0956 Y= 6.5650 Z= -1.0245 Tot= 6.7342 Quadrupole moment (field-independent basis, Debye-Ang): XX= -112.5378 YY= -140.5771 ZZ= -129.4901 XY= 12.9627 XZ= -5.1289 YZ= 0.4164 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 14.9972 YY= -13.0421 ZZ= -1.9551 XY= 12.9627 XZ= -5.1289 YZ= 0.4164 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 273.7794 YYY= 92.9640 ZZZ= -0.1179 XYY= -19.9625 XXY= 109.1927 XXZ= -21.8965 XZZ= -0.2928 YZZ= -21.1945 YYZ= 3.3375 XYZ= 1.3231 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7229.4949 YYYY= -3045.3177 ZZZZ= -181.6032 XXXY= -303.4493 XXXZ= -64.6132 YYYX= -213.3966 YYYZ= -5.8232 ZZZX= 3.5216 ZZZY= -0.3370 XXYY= -2226.8192 XXZZ= -1448.9008 YYZZ= -511.4199 XXYZ= 16.4530 YYXZ= 7.3288 ZZXY= 52.9872 N-N= 1.779299322493D+03 E-N=-6.032575982481D+03 KE= 1.053816632829D+03 Entering OneElI... OneElI was handed 2147211124 working-precision words. Calculate electrostatic properties NBasis = 362 MinDer = 0 MaxDer = 0 NGrid = 38 NMatD = 1 Requested accuracy = 0.1000D-12 PrtBox: NBox= 1 Levels= 1 BoxLen= 29.89 SMaxX= 22.46 Shift= 10.231852 7.498335 2.287116 Box 1 Number 0 centers from 1 to 120: ShPair: Thresh= 1.00D-13 NBox= 1 BxSize= 2.99D+01 RnKept= 1.84D+01 NSMCal= 7260 NSMKep= 4395 PrmmSu-InSpLW: IPartL= 0 NPrtUS= 12 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 11 NThAct= 12. PrsmSu: NPrtUS= 12 ThrOK=T IAlg=1 NPAlg=1 LenDen= 0 ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 11. Prism: IPart= 0 DynPar=F LinDyn=F Incr= 139. PRISM was handed 178777659 working-precision words and 4395 shell-pairs PRISM was handed 178777659 working-precision words and 4395 shell-pairs PRISM was handed 178777659 working-precision words and 4395 shell-pairs PRISM was handed 178777659 working-precision words and 4395 shell-pairs PRISM was handed 178777659 working-precision words and 4395 shell-pairs PRISM was handed 178777659 working-precision words and 4395 shell-pairs PRISM was handed 178777659 working-precision words and 4395 shell-pairs PRISM was handed 178777659 working-precision words and 4395 shell-pairs PRISM was handed 178777659 working-precision words and 4395 shell-pairs PRISM was handed 178777659 working-precision words and 4395 shell-pairs PRISM was handed 178777659 working-precision words and 4395 shell-pairs PRISM was handed 178777659 working-precision words and 4395 shell-pairs IPart= 0 NShTot= 14706 NBatch= 387 AvBLen= 38.0 PrsmSu-ThDecC: IPartSL= 0 0 NPrtUSL= 12 1 IThBeg= 0 IThEnd= 11 CPU= -1 GPU= -1 NThAct= 12. IPart= 8 NShTot= 13680 NBatch= 360 AvBLen= 38.0 PrsmSu-ThDecC: IPartSL= 8 0 NPrtUSL= 12 1 IThBeg= 0 IThEnd= 11 CPU= -1 GPU= -1 NThAct= 11. IPart= 10 NShTot= 13338 NBatch= 351 AvBLen= 38.0 PrsmSu-ThDecC: IPartSL= 10 0 NPrtUSL= 12 1 IThBeg= 0 IThEnd= 11 CPU= -1 GPU= -1 NThAct= 10. IPart= 11 NShTot= 13110 NBatch= 345 AvBLen= 38.0 PrsmSu-ThDecC: IPartSL= 11 0 NPrtUSL= 12 1 IThBeg= 0 IThEnd= 11 CPU= -1 GPU= -1 NThAct= 9. IPart= 5 NShTot= 14060 NBatch= 370 AvBLen= 38.0 PrsmSu-ThDecC: IPartSL= 5 0 NPrtUSL= 12 1 IThBeg= 0 IThEnd= 11 CPU= -1 GPU= -1 NThAct= 8. IPart= 9 NShTot= 13566 NBatch= 357 AvBLen= 38.0 PrsmSu-ThDecC: IPartSL= 9 0 NPrtUSL= 12 1 IThBeg= 0 IThEnd= 11 CPU= -1 GPU= -1 NThAct= 7. IPart= 4 NShTot= 14060 NBatch= 370 AvBLen= 38.0 PrsmSu-ThDecC: IPartSL= 4 0 NPrtUSL= 12 1 IThBeg= 0 IThEnd= 11 CPU= -1 GPU= -1 NThAct= 6. IPart= 7 NShTot= 13718 NBatch= 361 AvBLen= 38.0 IPart= 2 NShTot= 14288 NBatch= 376 AvBLen= 38.0 PrsmSu-ThDecC: IPartSL= 7 0 NPrtUSL= 12 1 IThBeg= 0 IThEnd= 11 CPU= -1 GPU= -1 NThAct= 5. PrsmSu-ThDecC: IPartSL= 2 0 NPrtUSL= 12 1 IThBeg= 0 IThEnd= 11 CPU= -1 GPU= -1 NThAct= 4. IPart= 6 NShTot= 13870 NBatch= 365 AvBLen= 38.0 PrsmSu-ThDecC: IPartSL= 6 0 NPrtUSL= 12 1 IThBeg= 0 IThEnd= 11 CPU= -1 GPU= -1 NThAct= 3. IPart= 1 NShTot= 14478 NBatch= 381 AvBLen= 38.0 PrsmSu-ThDecC: IPartSL= 1 0 NPrtUSL= 12 1 IThBeg= 0 IThEnd= 11 CPU= -1 GPU= -1 NThAct= 2. IPart= 3 NShTot= 14136 NBatch= 372 AvBLen= 38.0 PrsmSu-ThDecC: IPartSL= 3 0 NPrtUSL= 12 1 IThBeg= 0 IThEnd= 11 CPU= -1 GPU= -1 NThAct= 1. PrSmSu: NxtVal= 1669. -------------------------------------------------------- Center ---- EFG at Nuclei ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.217764 0.116048 0.101716 2 Atom -0.003805 -0.027258 0.031064 3 Atom -1.364429 0.919172 0.445258 4 Atom -0.356601 0.603061 -0.246460 5 Atom 0.134043 -0.188002 0.053959 6 Atom 0.214656 0.045782 -0.260438 7 Atom -0.475507 -0.504186 0.979694 8 Atom 0.190780 0.236280 -0.427060 9 Atom 0.112519 0.095221 -0.207740 10 Atom -0.275161 0.131565 0.143597 11 Atom 0.083503 -0.021035 -0.062468 12 Atom 0.120566 0.083451 -0.204017 13 Atom -0.342123 0.180201 0.161922 14 Atom 0.105500 0.351429 -0.456930 15 Atom 1.106030 -0.491267 -0.614763 16 Atom -0.621810 -0.477912 1.099723 17 Atom 0.049640 -0.239774 0.190134 18 Atom -1.357017 -0.202081 1.559098 19 Atom 0.064526 -0.378531 0.314005 20 Atom 0.138679 -0.116490 -0.022190 21 Atom -0.209352 0.348947 -0.139595 22 Atom 0.111475 0.094862 -0.206337 23 Atom 0.114911 0.010428 -0.125340 24 Atom 0.147429 0.198861 -0.346289 25 Atom 0.005981 -0.204367 0.198386 26 Atom 0.152331 0.090240 -0.242571 27 Atom -0.083952 -1.738297 1.822250 28 Atom 0.068046 -0.261444 0.193397 29 Atom -0.364749 0.167240 0.197509 30 Atom 0.145129 -0.306590 0.161461 31 Atom 0.018223 -0.155002 0.136779 32 Atom 0.001615 0.118407 -0.120022 33 Atom 0.019004 0.121640 -0.140644 34 Atom 0.456794 0.065047 -0.521841 35 Atom 0.004475 0.124737 -0.129212 36 Atom 0.022251 0.127500 -0.149751 37 Atom 0.012722 0.158417 -0.171139 38 Atom 0.035123 0.162353 -0.197476 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.092439 -0.084700 0.253857 2 Atom -0.028708 -0.014296 -0.005334 3 Atom 0.898641 -0.371943 1.356126 4 Atom 0.554968 0.014378 0.004177 5 Atom 0.219719 0.000815 -0.006942 6 Atom 0.166725 -0.005630 -0.002440 7 Atom 0.080972 0.064134 -0.036604 8 Atom -0.154726 -0.027548 0.023433 9 Atom 0.038375 0.086218 -0.142074 10 Atom 0.036408 0.046054 -0.004644 11 Atom 0.091936 -0.107659 0.185509 12 Atom 0.030772 0.080162 -0.145645 13 Atom 0.035318 0.069785 0.022673 14 Atom -0.052566 -0.014296 0.015484 15 Atom 1.231984 0.050412 -0.023683 16 Atom 0.116226 0.039358 -0.024650 17 Atom -0.209899 0.002037 -0.000048 18 Atom 1.006475 0.073255 -0.032743 19 Atom -0.304316 0.000886 -0.003709 20 Atom 0.146745 -0.002228 -0.004269 21 Atom -0.074381 0.000976 0.007459 22 Atom -0.004514 -0.007170 0.003032 23 Atom -0.265794 -0.008607 0.007836 24 Atom 0.045458 -0.011216 0.005100 25 Atom -0.246160 0.001730 0.001149 26 Atom 0.104001 -0.008119 0.001219 27 Atom -0.645130 0.039262 -0.025999 28 Atom 0.210096 0.005317 -0.010043 29 Atom 0.042314 0.013748 -0.001355 30 Atom 0.190062 0.003133 -0.010146 31 Atom 0.039193 0.003096 -0.004445 32 Atom 0.041449 -0.189376 0.062747 33 Atom 0.034166 0.184134 -0.058659 34 Atom 0.845208 -0.013247 -0.012860 35 Atom 0.042745 -0.193557 0.058025 36 Atom 0.035511 0.187475 -0.053395 37 Atom 0.080477 -0.241772 0.062450 38 Atom 0.072282 0.235401 -0.058155 -------------------------------------------------------- --------------------------------------------------------------------------------- Nuclear Quadrupole Coupling Constant in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.6108 2.933 1.047 0.978 0.9091 -0.4155 -0.0311 4 N(14) Bbb -0.2462 1.182 0.422 0.394 0.0246 -0.0210 0.9995 Bcc 0.8570 -4.116 -1.469 -1.373 0.4160 0.9093 0.0089 Baa -0.5752 2.762 0.986 0.921 -0.6471 0.7611 0.0446 7 N(14) Bbb -0.4081 1.960 0.699 0.654 0.7612 0.6482 -0.0181 Bcc 0.9832 -4.722 -1.685 -1.575 0.0427 -0.0223 0.9988 Baa -0.6878 3.303 1.179 1.102 0.8732 -0.4867 -0.0259 16 N(14) Bbb -0.4132 1.984 0.708 0.662 0.4869 0.8735 0.0016 Bcc 1.1009 -5.287 -1.887 -1.764 0.0219 -0.0140 0.9997 Baa -0.6067 2.914 1.040 0.972 -0.6219 0.7828 0.0216 34 N(14) Bbb -0.5220 2.507 0.895 0.836 0.0221 -0.0100 0.9997 Bcc 1.1287 -5.421 -1.934 -1.808 0.7828 0.6222 -0.0111 --------------------------------------------------------------------------------- No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Wed May 1 02:18:32 2024, MaxMem= 2147483648 cpu: 2.3 elap: 0.2 FitSet: NAtFit= 38 NAtPot= 38 NAtFrz= 0 MDM= 42 TotChg= 0.00000 Merz-Kollman atomic radii used. Atom Element Radius 1 6 1.50 2 6 1.50 3 8 1.40 4 7 1.50 5 6 1.50 6 6 1.50 7 7 1.50 8 6 1.50 9 1 1.20 10 1 1.20 11 1 1.20 12 1 1.20 13 1 1.20 14 6 1.50 15 8 1.40 16 7 1.50 17 1 1.20 18 8 1.40 19 1 1.20 20 6 1.50 21 6 1.50 22 6 1.50 23 6 1.50 24 6 1.50 25 1 1.20 26 6 1.50 27 8 1.40 28 1 1.20 29 1 1.20 30 6 1.50 31 6 1.50 32 1 1.20 33 1 1.20 34 7 1.50 35 1 1.20 36 1 1.20 37 1 1.20 38 1 1.20 Generate VDW surfaces: Layer= 4 Dens= 6 Start= 1.400 Inc= 0.200 ********************************************************************** Electrostatic Properties Using The SCF Density ********************************************************************** Atomic Center 1 is at 4.728550 -0.274613 -0.228053 Atomic Center 2 is at 5.377706 1.124032 -0.076876 Atomic Center 3 is at 5.308737 -1.173089 0.770654 Atomic Center 4 is at 1.177126 -1.476664 -0.102483 Atomic Center 5 is at 1.169309 0.892955 -0.057704 Atomic Center 6 is at 2.505539 0.945744 -0.083693 Atomic Center 7 is at 3.267471 -0.261700 -0.124474 Atomic Center 8 is at 2.588242 -1.481403 -0.140161 Atomic Center 9 is at 4.967437 -0.680840 -1.210290 Atomic Center 10 is at 6.469300 1.034599 -0.194993 Atomic Center 11 is at 4.983589 1.801924 -0.849402 Atomic Center 12 is at 5.150952 1.530204 0.920651 Atomic Center 13 is at 6.303567 -1.241674 0.649670 Atomic Center 14 is at 0.504202 -0.383319 -0.061843 Atomic Center 15 is at 3.213505 -2.562590 -0.206441 Atomic Center 16 is at -0.899559 -0.417453 -0.030141 Atomic Center 17 is at 2.983546 1.889863 -0.083880 Atomic Center 18 is at 0.438639 2.050740 -0.032751 Atomic Center 19 is at -1.327719 -1.279702 -0.033637 Atomic Center 20 is at -1.670258 0.816475 0.003107 Atomic Center 21 is at -0.889948 2.072076 -0.001967 Atomic Center 22 is at -1.483015 3.259390 0.025347 Atomic Center 23 is at -3.034442 0.920085 0.035879 Atomic Center 24 is at -2.906153 3.356368 0.060664 Atomic Center 25 is at -0.900033 4.140152 0.021817 Atomic Center 26 is at -3.643205 2.258738 0.065269 Atomic Center 27 is at -4.004857 -0.130367 0.047281 Atomic Center 28 is at -3.370735 4.305539 0.082227 Atomic Center 29 is at -4.694224 2.346370 0.091079 Atomic Center 30 is at -3.574584 -1.459033 0.021236 Atomic Center 31 is at -4.785792 -2.400713 0.038424 Atomic Center 32 is at -2.948717 -1.651375 0.903232 Atomic Center 33 is at -2.990853 -1.629894 -0.893117 Atomic Center 34 is at -4.305725 -3.782137 0.009892 Atomic Center 35 is at -5.414463 -2.210112 -0.843904 Atomic Center 36 is at -5.372550 -2.231978 0.953340 Atomic Center 37 is at -3.719817 -3.967948 0.836700 Atomic Center 38 is at -3.759570 -3.947702 -0.846765 ESP Fit Center 39 is at 4.025458 0.656432 -1.974139 ESP Fit Center 40 is at 6.239906 0.338033 1.669210 ESP Fit Center 41 is at 6.465619 0.702572 1.669210 ESP Fit Center 42 is at 6.802481 1.542383 1.408048 ESP Fit Center 43 is at 6.626904 0.321221 1.408048 ESP Fit Center 44 is at 6.684671 2.281901 1.089821 ESP Fit Center 45 is at 6.633731 2.602738 0.726759 ESP Fit Center 46 is at 6.286488 2.838175 0.726759 ESP Fit Center 47 is at 6.796736 2.616851 0.332813 ESP Fit Center 48 is at 6.467187 2.871941 0.332813 ESP Fit Center 49 is at 6.093033 3.055472 0.332813 ESP Fit Center 50 is at 5.689594 3.159930 0.332813 ESP Fit Center 51 is at 5.273387 3.181037 0.332813 ESP Fit Center 52 is at 4.861450 3.117931 0.332813 ESP Fit Center 53 is at 4.470649 2.973194 0.332813 ESP Fit Center 54 is at 6.544404 2.870118 -0.076876 ESP Fit Center 55 is at 6.181342 3.064179 -0.076876 ESP Fit Center 56 is at 5.787396 3.183681 -0.076876 ESP Fit Center 57 is at 6.467187 2.871941 -0.486566 ESP Fit Center 58 is at 6.093033 3.055472 -0.486566 ESP Fit Center 59 is at 6.633731 2.602738 -0.880512 ESP Fit Center 60 is at 6.465619 1.545492 -1.822963 ESP Fit Center 61 is at 6.239906 0.338033 -1.822963 ESP Fit Center 62 is at 6.181342 1.124032 -2.017023 ESP Fit Center 63 is at 6.073675 0.722214 -2.017023 ESP Fit Center 64 is at 5.582551 0.769230 -2.136525 ESP Fit Center 65 is at 5.308737 -1.173089 2.730654 ESP Fit Center 66 is at 5.716244 -1.173089 2.687824 ESP Fit Center 67 is at 5.512490 -0.820178 2.687824 ESP Fit Center 68 is at 5.104983 -0.820178 2.687824 ESP Fit Center 69 is at 4.901230 -1.173089 2.687824 ESP Fit Center 70 is at 5.104983 -1.526000 2.687824 ESP Fit Center 71 is at 5.512490 -1.526000 2.687824 ESP Fit Center 72 is at 6.105940 -1.173089 2.561203 ESP Fit Center 73 is at 5.999135 -0.774487 2.561203 ESP Fit Center 74 is at 5.707339 -0.482690 2.561203 ESP Fit Center 75 is at 5.308737 -0.375885 2.561203 ESP Fit Center 76 is at 4.910135 -0.482690 2.561203 ESP Fit Center 77 is at 4.618338 -0.774487 2.561203 ESP Fit Center 78 is at 4.511533 -1.173089 2.561203 ESP Fit Center 79 is at 4.618338 -1.571691 2.561203 ESP Fit Center 80 is at 4.910135 -1.863488 2.561203 ESP Fit Center 81 is at 5.308737 -1.970293 2.561203 ESP Fit Center 82 is at 5.707339 -1.863488 2.561203 ESP Fit Center 83 is at 5.999135 -1.571691 2.561203 ESP Fit Center 84 is at 6.460796 -1.173089 2.356328 ESP Fit Center 85 is at 6.383000 -0.756917 2.356328 ESP Fit Center 86 is at 6.160119 -0.396952 2.356328 ESP Fit Center 87 is at 5.822254 -0.141808 2.356328 ESP Fit Center 88 is at 5.415035 -0.025944 2.356328 ESP Fit Center 89 is at 4.993461 -0.065009 2.356328 ESP Fit Center 90 is at 4.614466 -0.253726 2.356328 ESP Fit Center 91 is at 4.329236 -0.566608 2.356328 ESP Fit Center 92 is at 4.176294 -0.961399 2.356328 ESP Fit Center 93 is at 4.176294 -1.384779 2.356328 ESP Fit Center 94 is at 4.329236 -1.779570 2.356328 ESP Fit Center 95 is at 4.614466 -2.092452 2.356328 ESP Fit Center 96 is at 4.993461 -2.281169 2.356328 ESP Fit Center 97 is at 5.415035 -2.320234 2.356328 ESP Fit Center 98 is at 5.822254 -2.204370 2.356328 ESP Fit Center 99 is at 6.160119 -1.949226 2.356328 ESP Fit Center 100 is at 6.383000 -1.589261 2.356328 ESP Fit Center 101 is at 6.534076 -0.385611 2.082150 ESP Fit Center 102 is at 6.262583 -0.072291 2.082150 ESP Fit Center 103 is at 5.913815 0.151848 2.082150 ESP Fit Center 104 is at 5.516027 0.268649 2.082150 ESP Fit Center 105 is at 5.101446 0.268649 2.082150 ESP Fit Center 106 is at 4.703658 0.151848 2.082150 ESP Fit Center 107 is at 4.354890 -0.072291 2.082150 ESP Fit Center 108 is at 4.083397 -0.385611 2.082150 ESP Fit Center 109 is at 3.911174 -0.762728 2.082150 ESP Fit Center 110 is at 3.852173 -1.173089 2.082150 ESP Fit Center 111 is at 3.911174 -1.583450 2.082150 ESP Fit Center 112 is at 4.083397 -1.960567 2.082150 ESP Fit Center 113 is at 4.354890 -2.273886 2.082150 ESP Fit Center 114 is at 4.703658 -2.498026 2.082150 ESP Fit Center 115 is at 5.101446 -2.614827 2.082150 ESP Fit Center 116 is at 5.516027 -2.614827 2.082150 ESP Fit Center 117 is at 5.913815 -2.498026 2.082150 ESP Fit Center 118 is at 6.262583 -2.273886 2.082150 ESP Fit Center 119 is at 6.218254 0.260082 1.750654 ESP Fit Center 120 is at 3.624711 -1.385831 1.750654 ESP Fit Center 121 is at 3.730525 -1.797947 1.750654 ESP Fit Center 122 is at 3.935503 -2.170801 1.750654 ESP Fit Center 123 is at 4.226767 -2.480966 1.750654 ESP Fit Center 124 is at 4.586015 -2.708951 1.750654 ESP Fit Center 125 is at 4.990674 -2.840433 1.750654 ESP Fit Center 126 is at 5.415318 -2.867149 1.750654 ESP Fit Center 127 is at 5.833265 -2.787422 1.750654 ESP Fit Center 128 is at 6.218254 -2.606259 1.750654 ESP Fit Center 129 is at 4.499947 -2.852559 1.376328 ESP Fit Center 130 is at 4.893942 -2.990424 1.376328 ESP Fit Center 131 is at 5.308737 -3.037160 1.376328 ESP Fit Center 132 is at 5.723531 -2.990424 1.376328 ESP Fit Center 133 is at 6.117527 -2.852559 1.376328 ESP Fit Center 134 is at 4.993381 -3.096673 0.975530 ESP Fit Center 135 is at 5.414268 -3.119493 0.975530 ESP Fit Center 136 is at 5.830220 -3.051301 0.975530 ESP Fit Center 137 is at 6.221788 -2.895286 0.975530 ESP Fit Center 138 is at 4.993381 -3.096673 0.565778 ESP Fit Center 139 is at 5.414268 -3.119493 0.565778 ESP Fit Center 140 is at 5.830220 -3.051301 0.565778 ESP Fit Center 141 is at 5.308737 -3.037160 0.164981 ESP Fit Center 142 is at 5.723531 -2.990424 0.164981 ESP Fit Center 143 is at 6.117527 -2.852559 0.164981 ESP Fit Center 144 is at 5.415318 -2.867149 -0.209346 ESP Fit Center 145 is at 5.833265 -2.787422 -0.209346 ESP Fit Center 146 is at 5.516027 -2.614827 -0.540842 ESP Fit Center 147 is at 5.913815 -2.498026 -0.540842 ESP Fit Center 148 is at 5.415035 -2.320234 -0.815019 ESP Fit Center 149 is at 5.822254 -2.204370 -0.815019 ESP Fit Center 150 is at 1.177126 -1.476664 1.997517 ESP Fit Center 151 is at 1.586816 -1.476664 1.957166 ESP Fit Center 152 is at 1.381971 -1.121862 1.957166 ESP Fit Center 153 is at 0.972282 -1.121862 1.957166 ESP Fit Center 154 is at 0.767437 -1.476664 1.957166 ESP Fit Center 155 is at 0.972282 -1.831465 1.957166 ESP Fit Center 156 is at 1.381971 -1.831465 1.957166 ESP Fit Center 157 is at 1.873095 -1.074846 1.837664 ESP Fit Center 158 is at 1.578944 -0.780695 1.837664 ESP Fit Center 159 is at 0.373491 -1.476664 1.837664 ESP Fit Center 160 is at 0.481158 -1.878481 1.837664 ESP Fit Center 161 is at 0.775309 -2.172632 1.837664 ESP Fit Center 162 is at 1.177126 -2.280299 1.837664 ESP Fit Center 163 is at 1.578944 -2.172632 1.837664 ESP Fit Center 164 is at 1.873095 -1.878481 1.837664 ESP Fit Center 165 is at 0.030294 -1.691044 1.643603 ESP Fit Center 166 is at 0.185180 -2.090851 1.643603 ESP Fit Center 167 is at 0.474034 -2.407708 1.643603 ESP Fit Center 168 is at 0.857845 -2.598823 1.643603 ESP Fit Center 169 is at 1.284776 -2.638384 1.643603 ESP Fit Center 170 is at 1.697168 -2.521048 1.643603 ESP Fit Center 171 is at -0.247648 -1.895015 1.382441 ESP Fit Center 172 is at -0.072071 -2.279474 1.382441 ESP Fit Center 173 is at 0.204708 -2.598895 1.382441 ESP Fit Center 174 is at 0.560267 -2.827398 1.382441 ESP Fit Center 175 is at 0.965800 -2.946473 1.382441 ESP Fit Center 176 is at 1.388453 -2.946473 1.382441 ESP Fit Center 177 is at 1.793986 -2.827398 1.382441 ESP Fit Center 178 is at -0.368956 -2.288110 1.064214 ESP Fit Center 179 is at 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Center 198 is at 0.373491 -3.416811 -0.102483 ESP Fit Center 199 is at 0.767437 -3.536313 -0.102483 ESP Fit Center 200 is at 1.177126 -3.576664 -0.102483 ESP Fit Center 201 is at -0.385649 -2.818262 -0.512173 ESP Fit Center 202 is at -0.083597 -3.105384 -0.512173 ESP Fit Center 203 is at 0.270069 -3.325826 -0.512173 ESP Fit Center 204 is at 0.660870 -3.470563 -0.512173 ESP Fit Center 205 is at 1.072807 -3.533669 -0.512173 ESP Fit Center 206 is at 1.489015 -3.512562 -0.512173 ESP Fit Center 207 is at -0.485302 -2.476914 -0.906118 ESP Fit Center 208 is at -0.231412 -2.810902 -0.906118 ESP Fit Center 209 is at 0.088341 -3.082502 -0.906118 ESP Fit Center 210 is at 0.459004 -3.279015 -0.906118 ESP Fit Center 211 is at 0.863246 -3.391252 -0.906118 ESP Fit Center 212 is at 1.282164 -3.413965 -0.906118 ESP Fit Center 213 is at -0.368956 -2.288110 -1.269181 ESP Fit Center 214 is at -0.129838 -2.634533 -1.269181 ESP Fit Center 215 is at 0.185236 -2.913664 -1.269181 ESP Fit Center 216 is at 0.557956 -3.109283 -1.269181 ESP Fit Center 217 is at 0.966659 -3.210019 -1.269181 ESP Fit Center 218 is at 1.387594 -3.210019 -1.269181 ESP Fit Center 219 is at -0.247648 -1.895015 -1.587407 ESP Fit Center 220 is at -0.072071 -2.279474 -1.587407 ESP Fit Center 221 is at 0.204708 -2.598895 -1.587407 ESP Fit Center 222 is at 0.560267 -2.827398 -1.587407 ESP Fit Center 223 is at 0.965800 -2.946473 -1.587407 ESP Fit Center 224 is at 1.388453 -2.946473 -1.587407 ESP Fit Center 225 is at 1.793986 -2.827398 -1.587407 ESP Fit Center 226 is at 1.697168 -0.432279 -1.848569 ESP Fit Center 227 is at 0.030294 -1.691044 -1.848569 ESP Fit Center 228 is at 0.185180 -2.090851 -1.848569 ESP Fit Center 229 is at 0.474034 -2.407708 -1.848569 ESP Fit Center 230 is at 0.857845 -2.598823 -1.848569 ESP Fit Center 231 is at 1.284776 -2.638384 -1.848569 ESP Fit Center 232 is at 1.697168 -2.521048 -1.848569 ESP Fit Center 233 is at 1.578944 -0.780695 -2.042630 ESP Fit Center 234 is at 1.177126 -0.673028 -2.042630 ESP Fit Center 235 is at 0.373491 -1.476664 -2.042630 ESP Fit Center 236 is at 0.481158 -1.878481 -2.042630 ESP Fit Center 237 is at 0.775309 -2.172632 -2.042630 ESP Fit Center 238 is at 1.177126 -2.280299 -2.042630 ESP Fit Center 239 is at 1.578944 -2.172632 -2.042630 ESP Fit Center 240 is at 1.586816 -1.476664 -2.162132 ESP Fit Center 241 is at 1.381971 -1.121862 -2.162132 ESP Fit Center 242 is at 0.972282 -1.121862 -2.162132 ESP Fit Center 243 is at 0.767437 -1.476664 -2.162132 ESP Fit Center 244 is at 0.972282 -1.831465 -2.162132 ESP Fit Center 245 is at 1.381971 -1.831465 -2.162132 ESP Fit Center 246 is at 1.177126 -1.476664 -2.202483 ESP Fit Center 247 is at 1.169309 0.892955 2.042296 ESP Fit Center 248 is at 1.578998 0.892955 2.001945 ESP Fit Center 249 is at 1.374153 1.247757 2.001945 ESP Fit Center 250 is at 0.964464 1.247757 2.001945 ESP Fit Center 251 is at 0.759619 0.892955 2.001945 ESP Fit Center 252 is at 0.964464 0.538154 2.001945 ESP Fit Center 253 is at 1.374153 0.538154 2.001945 ESP Fit Center 254 is at 1.571126 1.588924 1.882443 ESP Fit Center 255 is at 1.169309 1.696590 1.882443 ESP Fit Center 256 is at 0.767491 1.588924 1.882443 ESP Fit Center 257 is at 0.473340 1.294773 1.882443 ESP Fit Center 258 is at 0.365673 0.892955 1.882443 ESP Fit Center 259 is at 0.473340 0.491138 1.882443 ESP Fit Center 260 is at 1.169309 0.089320 1.882443 ESP Fit Center 261 is at 1.571126 0.196987 1.882443 ESP Fit Center 262 is at 1.865277 0.491138 1.882443 ESP Fit Center 263 is at 1.689350 1.937340 1.688382 ESP Fit Center 264 is at 0.022476 1.107335 1.688382 ESP Fit Center 265 is at 0.022476 0.678575 1.688382 ESP Fit Center 266 is at 1.689350 -0.151430 1.688382 ESP Fit Center 267 is at 1.786168 2.243690 1.427220 ESP Fit Center 268 is at 1.689350 1.937340 -1.803790 ESP Fit Center 269 is at 0.022476 1.107335 -1.803790 ESP Fit Center 270 is at 1.689350 -0.151430 -1.803790 ESP Fit Center 271 is at 1.571126 1.588924 -1.997851 ESP Fit Center 272 is at 1.169309 1.696590 -1.997851 ESP Fit Center 273 is at 0.767491 1.588924 -1.997851 ESP Fit Center 274 is at 0.473340 1.294773 -1.997851 ESP Fit Center 275 is at 0.365673 0.892955 -1.997851 ESP Fit Center 276 is at 0.473340 0.491138 -1.997851 ESP Fit Center 277 is at 1.169309 0.089320 -1.997851 ESP Fit Center 278 is at 1.571126 0.196987 -1.997851 ESP Fit Center 279 is at 1.578998 0.892955 -2.117353 ESP Fit Center 280 is at 1.374153 1.247757 -2.117353 ESP Fit Center 281 is at 0.964464 1.247757 -2.117353 ESP Fit Center 282 is at 0.759619 0.892955 -2.117353 ESP Fit Center 283 is at 0.964464 0.538154 -2.117353 ESP Fit Center 284 is at 1.374153 0.538154 -2.117353 ESP Fit Center 285 is at 1.169309 0.892955 -2.157704 ESP Fit Center 286 is at 2.505539 0.945744 2.016307 ESP Fit Center 287 is at 2.915229 0.945744 1.975956 ESP Fit Center 288 is at 2.710384 1.300546 1.975956 ESP Fit Center 289 is at 2.300694 1.300546 1.975956 ESP Fit Center 290 is at 2.095849 0.945744 1.975956 ESP Fit Center 291 is at 2.300694 0.590943 1.975956 ESP Fit Center 292 is at 2.710384 0.590943 1.975956 ESP Fit Center 293 is at 3.309174 0.945744 1.856454 ESP Fit Center 294 is at 3.201508 1.347562 1.856454 ESP Fit Center 295 is at 2.907357 1.641713 1.856454 ESP Fit Center 296 is at 2.505539 1.749380 1.856454 ESP Fit Center 297 is at 2.103721 1.641713 1.856454 ESP Fit Center 298 is at 2.103721 0.249776 1.856454 ESP Fit Center 299 is at 2.505539 0.142109 1.856454 ESP Fit Center 300 is at 3.201508 0.543927 1.856454 ESP Fit Center 301 is at 3.672237 0.945744 1.662393 ESP Fit Center 302 is at 3.593452 1.367204 1.662393 ESP Fit Center 303 is at 3.367739 1.731743 1.662393 ESP Fit Center 304 is at 3.025581 1.990129 1.662393 ESP Fit Center 305 is at 2.613188 2.107465 1.662393 ESP Fit Center 306 is at 2.186257 2.067904 1.662393 ESP Fit Center 307 is at 2.294212 2.415554 1.401231 ESP Fit Center 308 is at 1.888679 2.296479 1.401231 ESP Fit Center 309 is at 1.886368 2.578363 -1.250390 ESP Fit Center 310 is at 2.294212 2.415554 -1.568617 ESP Fit Center 311 is at 1.888679 2.296479 -1.568617 ESP Fit Center 312 is at 3.672237 0.945744 -1.829779 ESP Fit Center 313 is at 3.593452 1.367204 -1.829779 ESP Fit Center 314 is at 3.367739 1.731743 -1.829779 ESP Fit Center 315 is at 3.025581 1.990129 -1.829779 ESP Fit Center 316 is at 2.613188 2.107465 -1.829779 ESP Fit Center 317 is at 2.186257 2.067904 -1.829779 ESP Fit Center 318 is at 1.802447 1.876789 -1.829779 ESP Fit Center 319 is at 3.309174 0.945744 -2.023840 ESP Fit Center 320 is at 3.201508 1.347562 -2.023840 ESP Fit Center 321 is at 2.907357 1.641713 -2.023840 ESP Fit Center 322 is at 2.505539 1.749380 -2.023840 ESP Fit Center 323 is at 2.103721 1.641713 -2.023840 ESP Fit Center 324 is at 1.809571 1.347562 -2.023840 ESP Fit Center 325 is at 2.103721 0.249776 -2.023840 ESP Fit Center 326 is at 2.915229 0.945744 -2.143342 ESP Fit Center 327 is at 2.710384 1.300546 -2.143342 ESP Fit Center 328 is at 2.300694 1.300546 -2.143342 ESP Fit Center 329 is at 2.095849 0.945744 -2.143342 ESP Fit Center 330 is at 2.300694 0.590943 -2.143342 ESP Fit Center 331 is at 2.710384 0.590943 -2.143342 ESP Fit Center 332 is at 2.505539 0.945744 -2.183693 ESP Fit Center 333 is at 3.267471 -0.261700 1.975526 ESP Fit Center 334 is at 3.677161 -0.261700 1.935175 ESP Fit Center 335 is at 3.472316 0.093102 1.935175 ESP Fit Center 336 is at 3.062627 0.093102 1.935175 ESP Fit Center 337 is at 2.857782 -0.261700 1.935175 ESP Fit Center 338 is at 3.062627 -0.616502 1.935175 ESP Fit Center 339 is at 3.472316 -0.616502 1.935175 ESP Fit Center 340 is at 3.963440 0.140118 1.815673 ESP Fit Center 341 is at 3.669289 0.434269 1.815673 ESP Fit Center 342 is at 2.463836 -0.261700 1.815673 ESP Fit Center 343 is at 2.571503 -0.663518 1.815673 ESP Fit Center 344 is at 3.267471 -1.065335 1.815673 ESP Fit Center 345 is at 3.787513 0.782685 1.621612 ESP Fit Center 346 is at 3.787513 0.782685 -1.870560 ESP Fit Center 347 is at 3.669289 0.434269 -2.064621 ESP Fit Center 348 is at 3.267471 0.541935 -2.064621 ESP Fit Center 349 is at 2.571503 0.140118 -2.064621 ESP Fit Center 350 is at 2.463836 -0.261700 -2.064621 ESP Fit Center 351 is at 3.472316 0.093102 -2.184123 ESP Fit Center 352 is at 3.062627 0.093102 -2.184123 ESP Fit Center 353 is at 2.857782 -0.261700 -2.184123 ESP Fit Center 354 is at 3.062627 -0.616502 -2.184123 ESP Fit Center 355 is at 3.472316 -0.616502 -2.184123 ESP Fit Center 356 is at 3.267471 -0.261700 -2.224474 ESP Fit Center 357 is at 2.588242 -1.481403 1.959839 ESP Fit Center 358 is at 2.997932 -1.481403 1.919488 ESP Fit Center 359 is at 2.793087 -1.126601 1.919488 ESP Fit Center 360 is at 2.383397 -1.126601 1.919488 ESP Fit Center 361 is at 2.178553 -1.481403 1.919488 ESP Fit Center 362 is at 2.383397 -1.836205 1.919488 ESP Fit Center 363 is at 2.793087 -1.836205 1.919488 ESP Fit Center 364 is at 3.391878 -1.481403 1.799986 ESP Fit Center 365 is at 2.186425 -0.785435 1.799986 ESP Fit Center 366 is at 2.186425 -2.177372 1.799986 ESP Fit Center 367 is at 2.588242 -2.285038 1.799986 ESP Fit Center 368 is at 2.990060 -2.177372 1.799986 ESP Fit Center 369 is at 3.284211 -1.883221 1.799986 ESP Fit Center 370 is at 2.268960 -2.603563 1.605925 ESP Fit Center 371 is at 3.676155 -1.902863 1.605925 ESP Fit Center 372 is at 1.971383 -2.832138 1.344763 ESP Fit Center 373 is at 1.885150 -0.550358 -1.886247 ESP Fit Center 374 is at 1.885150 -2.412448 -1.886247 ESP Fit Center 375 is at 3.391878 -1.481403 -2.080308 ESP Fit Center 376 is at 3.284211 -1.079586 -2.080308 ESP Fit Center 377 is at 2.588242 -0.677768 -2.080308 ESP Fit Center 378 is at 2.186425 -0.785435 -2.080308 ESP Fit Center 379 is at 1.892274 -1.079586 -2.080308 ESP Fit Center 380 is at 1.892274 -1.883221 -2.080308 ESP Fit Center 381 is at 2.186425 -2.177372 -2.080308 ESP Fit Center 382 is at 2.588242 -2.285038 -2.080308 ESP Fit Center 383 is at 3.284211 -1.883221 -2.080308 ESP Fit Center 384 is at 2.997932 -1.481403 -2.199810 ESP Fit Center 385 is at 2.793087 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Center 404 is at 5.778815 -2.086187 -1.645106 ESP Fit Center 405 is at 6.114898 -1.828301 -1.645106 ESP Fit Center 406 is at 6.372784 -1.492218 -1.645106 ESP Fit Center 407 is at 6.534898 -1.100840 -1.645106 ESP Fit Center 408 is at 6.422360 -0.680840 -2.050290 ESP Fit Center 409 is at 6.357722 -0.251994 -2.050290 ESP Fit Center 410 is at 6.169551 0.138747 -2.050290 ESP Fit Center 411 is at 5.874566 0.456664 -2.050290 ESP Fit Center 412 is at 3.656597 -1.312107 -2.050290 ESP Fit Center 413 is at 3.900903 -1.670439 -2.050290 ESP Fit Center 414 is at 4.239976 -1.940840 -2.050290 ESP Fit Center 415 is at 4.643686 -2.099285 -2.050290 ESP Fit Center 416 is at 5.076164 -2.131694 -2.050290 ESP Fit Center 417 is at 5.498980 -2.035189 -2.050290 ESP Fit Center 418 is at 5.874566 -1.818344 -2.050290 ESP Fit Center 419 is at 6.169551 -1.500427 -2.050290 ESP Fit Center 420 is at 6.357722 -1.109686 -2.050290 ESP Fit Center 421 is at 6.155376 -0.680840 -2.398229 ESP Fit Center 422 is at 6.075158 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441 is at 4.967437 0.159160 -2.665213 ESP Fit Center 442 is at 4.547437 0.046621 -2.665213 ESP Fit Center 443 is at 4.239976 -0.260840 -2.665213 ESP Fit Center 444 is at 4.127437 -0.680840 -2.665213 ESP Fit Center 445 is at 4.239976 -1.100840 -2.665213 ESP Fit Center 446 is at 4.547437 -1.408301 -2.665213 ESP Fit Center 447 is at 4.967437 -1.520840 -2.665213 ESP Fit Center 448 is at 5.387437 -1.408301 -2.665213 ESP Fit Center 449 is at 5.694898 -1.100840 -2.665213 ESP Fit Center 450 is at 5.402253 -0.680840 -2.833045 ESP Fit Center 451 is at 5.184845 -0.304278 -2.833045 ESP Fit Center 452 is at 4.750029 -0.304278 -2.833045 ESP Fit Center 453 is at 4.532621 -0.680840 -2.833045 ESP Fit Center 454 is at 4.750029 -1.057402 -2.833045 ESP Fit Center 455 is at 5.184845 -1.057402 -2.833045 ESP Fit Center 456 is at 4.967437 -0.680840 -2.890290 ESP Fit Center 457 is at 6.904116 1.034599 1.427763 ESP Fit Center 458 is at 7.309300 1.034599 1.259930 ESP Fit Center 459 is at 7.196761 1.454599 1.259930 ESP Fit Center 460 is at 6.889300 1.762060 1.259930 ESP Fit Center 461 is at 6.889300 0.307137 1.259930 ESP Fit Center 462 is at 7.196761 0.614599 1.259930 ESP Fit Center 463 is at 7.657239 1.034599 0.992947 ESP Fit Center 464 is at 7.577020 1.463732 0.992947 ESP Fit Center 465 is at 7.347198 1.834908 0.992947 ESP Fit Center 466 is at 6.998810 2.097998 0.992947 ESP Fit Center 467 is at 7.347198 0.234289 0.992947 ESP Fit Center 468 is at 7.577020 0.605465 0.992947 ESP Fit Center 469 is at 7.924222 1.034599 0.645007 ESP Fit Center 470 is at 7.859584 1.463445 0.645007 ESP Fit Center 471 is at 7.671413 1.854186 0.645007 ESP Fit Center 472 is at 7.376429 2.172103 0.645007 ESP Fit Center 473 is at 7.000843 2.388948 0.645007 ESP Fit Center 474 is at 7.671413 0.215011 0.645007 ESP Fit Center 475 is at 7.859584 0.605753 0.645007 ESP Fit Center 476 is at 8.092055 1.034599 0.239823 ESP Fit Center 477 is at 8.036761 1.454599 0.239823 ESP Fit Center 478 is at 7.874647 1.845976 0.239823 ESP Fit Center 479 is at 7.616761 2.182060 0.239823 ESP Fit Center 480 is at 7.280677 2.439946 0.239823 ESP Fit Center 481 is at 6.889300 2.602060 0.239823 ESP Fit Center 482 is at 7.616761 -0.112863 0.239823 ESP Fit Center 483 is at 7.874647 0.223221 0.239823 ESP Fit Center 484 is at 8.036761 0.614599 0.239823 ESP Fit Center 485 is at 8.149300 1.034599 -0.194993 ESP Fit Center 486 is at 8.096519 1.452398 -0.194993 ESP Fit Center 487 is at 7.941495 1.843945 -0.194993 ESP Fit Center 488 is at 7.693967 2.184638 -0.194993 ESP Fit Center 489 is at 7.369489 2.453069 -0.194993 ESP Fit Center 490 is at 6.988448 2.632374 -0.194993 ESP Fit Center 491 is at 7.693967 -0.115441 -0.194993 ESP Fit Center 492 is at 7.941495 0.225252 -0.194993 ESP Fit Center 493 is at 8.096519 0.616800 -0.194993 ESP Fit Center 494 is at 8.092055 1.034599 -0.629809 ESP Fit Center 495 is at 8.036761 1.454599 -0.629809 ESP Fit Center 496 is at 7.874647 1.845976 -0.629809 ESP Fit Center 497 is at 7.616761 2.182060 -0.629809 ESP Fit Center 498 is at 7.280677 2.439946 -0.629809 ESP Fit Center 499 is at 6.889300 2.602060 -0.629809 ESP Fit Center 500 is at 7.280677 -0.370749 -0.629809 ESP Fit Center 501 is at 7.616761 -0.112863 -0.629809 ESP Fit Center 502 is at 7.874647 0.223221 -0.629809 ESP Fit Center 503 is at 8.036761 0.614599 -0.629809 ESP Fit Center 504 is at 7.924222 1.034599 -1.034993 ESP Fit Center 505 is at 7.859584 1.463445 -1.034993 ESP Fit Center 506 is at 7.671413 1.854186 -1.034993 ESP Fit Center 507 is at 7.376429 2.172103 -1.034993 ESP Fit Center 508 is at 7.000843 2.388948 -1.034993 ESP Fit Center 509 is at 7.000843 -0.319751 -1.034993 ESP Fit Center 510 is at 7.376429 -0.102906 -1.034993 ESP Fit Center 511 is at 7.671413 0.215011 -1.034993 ESP Fit Center 512 is at 7.859584 0.605753 -1.034993 ESP Fit Center 513 is at 7.657239 1.034599 -1.382932 ESP Fit Center 514 is at 7.577020 1.463732 -1.382932 ESP Fit Center 515 is at 7.347198 1.834908 -1.382932 ESP Fit Center 516 is at 6.998810 2.097998 -1.382932 ESP Fit Center 517 is at 6.578909 -0.148273 -1.382932 ESP Fit Center 518 is at 6.998810 -0.028801 -1.382932 ESP Fit Center 519 is at 7.347198 0.234289 -1.382932 ESP Fit Center 520 is at 7.577020 0.605465 -1.382932 ESP Fit Center 521 is at 7.309300 1.034599 -1.649915 ESP Fit Center 522 is at 7.196761 1.454599 -1.649915 ESP Fit Center 523 is at 6.889300 1.762060 -1.649915 ESP Fit Center 524 is at 6.469300 0.194599 -1.649915 ESP Fit Center 525 is at 6.889300 0.307137 -1.649915 ESP Fit Center 526 is at 7.196761 0.614599 -1.649915 ESP Fit Center 527 is at 6.904116 1.034599 -1.817748 ESP Fit Center 528 is at 6.686708 1.411160 -1.817748 ESP Fit Center 529 is at 6.686708 0.658037 -1.817748 ESP Fit Center 530 is at 6.469300 1.034599 -1.874993 ESP Fit Center 531 is at 5.092316 3.252778 -0.009402 ESP Fit Center 532 is at 4.659838 3.220369 -0.009402 ESP Fit Center 533 is at 4.256128 3.061924 -0.009402 ESP Fit Center 534 is at 5.794967 3.207271 -0.414586 ESP Fit Center 535 is at 5.403589 3.369385 -0.414586 ESP Fit Center 536 is at 4.983589 3.424679 -0.414586 ESP Fit Center 537 is at 4.563589 3.369385 -0.414586 ESP Fit Center 538 is at 4.172211 3.207271 -0.414586 ESP Fit Center 539 is at 6.208256 2.951963 -0.849402 ESP Fit Center 540 is at 5.883778 3.220395 -0.849402 ESP Fit Center 541 is at 5.502738 3.399699 -0.849402 ESP Fit Center 542 is at 5.089077 3.478609 -0.849402 ESP Fit Center 543 is at 4.668788 3.452167 -0.849402 ESP Fit Center 544 is at 4.268280 3.322033 -0.849402 ESP Fit Center 545 is at 3.912717 3.096386 -0.849402 ESP Fit Center 546 is at 6.388936 2.613302 -1.284218 ESP Fit Center 547 is at 6.131050 2.949385 -1.284218 ESP Fit Center 548 is at 5.794967 3.207271 -1.284218 ESP Fit Center 549 is at 5.403589 3.369385 -1.284218 ESP Fit Center 550 is at 4.983589 3.424679 -1.284218 ESP Fit Center 551 is at 4.563589 3.369385 -1.284218 ESP Fit Center 552 is at 4.172211 3.207271 -1.284218 ESP Fit Center 553 is at 3.836128 2.949385 -1.284218 ESP Fit Center 554 is at 6.373874 2.230770 -1.689402 ESP Fit Center 555 is at 6.185703 2.621511 -1.689402 ESP Fit Center 556 is at 5.890719 2.939428 -1.689402 ESP Fit Center 557 is at 5.515132 3.156273 -1.689402 ESP Fit Center 558 is at 5.092316 3.252778 -1.689402 ESP Fit Center 559 is at 4.659838 3.220369 -1.689402 ESP Fit Center 560 is at 4.256128 3.061924 -1.689402 ESP Fit Center 561 is at 3.917055 2.791523 -1.689402 ESP Fit Center 562 is at 3.672749 2.433191 -1.689402 ESP Fit Center 563 is at 3.544917 2.018769 -1.689402 ESP Fit Center 564 is at 6.171528 1.801924 -2.037341 ESP Fit Center 565 is at 6.091310 2.231057 -2.037341 ESP Fit Center 566 is at 5.861487 2.602234 -2.037341 ESP Fit Center 567 is at 5.513099 2.865324 -2.037341 ESP Fit Center 568 is at 5.093198 2.984796 -2.037341 ESP Fit Center 569 is at 4.658494 2.944515 -2.037341 ESP Fit Center 570 is at 4.267696 2.749920 -2.037341 ESP Fit Center 571 is at 3.973583 2.427293 -2.037341 ESP Fit Center 572 is at 3.815877 2.020207 -2.037341 ESP Fit Center 573 is at 3.815877 1.583641 -2.037341 ESP Fit Center 574 is at 3.973583 1.176554 -2.037341 ESP Fit Center 575 is at 4.267696 0.853928 -2.037341 ESP Fit Center 576 is at 6.091310 1.372791 -2.037341 ESP Fit Center 577 is at 5.823589 1.801924 -2.304325 ESP Fit Center 578 is at 5.711050 2.221924 -2.304325 ESP Fit Center 579 is at 5.403589 2.529385 -2.304325 ESP Fit Center 580 is at 4.983589 2.641924 -2.304325 ESP Fit Center 581 is at 4.563589 2.529385 -2.304325 ESP Fit Center 582 is at 4.256128 2.221924 -2.304325 ESP Fit Center 583 is at 4.143589 1.801924 -2.304325 ESP Fit Center 584 is at 4.256128 1.381924 -2.304325 ESP Fit Center 585 is at 4.563589 1.074463 -2.304325 ESP Fit Center 586 is at 4.983589 0.961924 -2.304325 ESP Fit Center 587 is at 5.403589 1.074463 -2.304325 ESP Fit Center 588 is at 5.711050 1.381924 -2.304325 ESP Fit Center 589 is at 5.418405 1.801924 -2.472157 ESP Fit Center 590 is at 5.200997 2.178486 -2.472157 ESP Fit Center 591 is at 4.766181 2.178486 -2.472157 ESP Fit Center 592 is at 4.548773 1.801924 -2.472157 ESP Fit Center 593 is at 4.766181 1.425362 -2.472157 ESP Fit Center 594 is at 5.200997 1.425362 -2.472157 ESP Fit Center 595 is at 4.983589 1.801924 -2.529402 ESP Fit Center 596 is at 5.150952 1.530204 2.600651 ESP Fit Center 597 is at 5.585768 1.530204 2.543406 ESP Fit Center 598 is at 5.368360 1.906766 2.543406 ESP Fit Center 599 is at 4.933544 1.906766 2.543406 ESP Fit Center 600 is at 4.716136 1.530204 2.543406 ESP Fit Center 601 is at 4.933544 1.153642 2.543406 ESP Fit Center 602 is at 5.368360 1.153642 2.543406 ESP Fit Center 603 is at 5.990952 1.530204 2.375574 ESP Fit Center 604 is at 5.878413 1.950204 2.375574 ESP Fit Center 605 is at 5.570952 2.257665 2.375574 ESP Fit Center 606 is at 5.150952 2.370204 2.375574 ESP Fit Center 607 is at 4.730952 2.257665 2.375574 ESP Fit Center 608 is at 4.423491 1.950204 2.375574 ESP Fit Center 609 is at 4.310952 1.530204 2.375574 ESP Fit Center 610 is at 4.423491 1.110204 2.375574 ESP Fit Center 611 is at 4.730952 0.802742 2.375574 ESP Fit Center 612 is at 5.150952 0.690204 2.375574 ESP Fit Center 613 is at 5.570952 0.802742 2.375574 ESP Fit Center 614 is at 5.878413 1.110204 2.375574 ESP Fit Center 615 is at 6.338892 1.530204 2.108590 ESP Fit Center 616 is at 6.258673 1.959337 2.108590 ESP Fit Center 617 is at 6.028850 2.330513 2.108590 ESP Fit Center 618 is at 5.680462 2.593604 2.108590 ESP Fit Center 619 is at 5.260561 2.713076 2.108590 ESP Fit Center 620 is at 4.825857 2.672794 2.108590 ESP Fit Center 621 is at 4.435059 2.478200 2.108590 ESP Fit Center 622 is at 4.140946 2.155573 2.108590 ESP Fit Center 623 is at 3.983240 1.748487 2.108590 ESP Fit Center 624 is at 3.983240 1.311921 2.108590 ESP Fit Center 625 is at 4.140946 0.904834 2.108590 ESP Fit Center 626 is at 4.435059 0.582208 2.108590 ESP Fit Center 627 is at 4.825857 0.387613 2.108590 ESP Fit Center 628 is at 5.260561 0.347332 2.108590 ESP Fit Center 629 is at 5.680462 0.466804 2.108590 ESP Fit Center 630 is at 6.028850 0.729894 2.108590 ESP Fit Center 631 is at 6.258673 1.101071 2.108590 ESP Fit Center 632 is at 6.605875 1.530204 1.760651 ESP Fit Center 633 is at 6.541237 1.959050 1.760651 ESP Fit Center 634 is at 6.353066 2.349791 1.760651 ESP Fit Center 635 is at 6.058082 2.667708 1.760651 ESP Fit Center 636 is at 5.682495 2.884553 1.760651 ESP Fit Center 637 is at 5.259679 2.981058 1.760651 ESP Fit Center 638 is at 4.827201 2.948649 1.760651 ESP Fit Center 639 is at 4.423491 2.790204 1.760651 ESP Fit Center 640 is at 4.084418 2.519803 1.760651 ESP Fit Center 641 is at 3.840112 2.161471 1.760651 ESP Fit Center 642 is at 3.712280 1.747049 1.760651 ESP Fit Center 643 is at 3.712280 1.313359 1.760651 ESP Fit Center 644 is at 3.840112 0.898937 1.760651 ESP Fit Center 645 is at 4.084418 0.540605 1.760651 ESP Fit Center 646 is at 6.353066 0.710617 1.760651 ESP Fit Center 647 is at 6.541237 1.101358 1.760651 ESP Fit Center 648 is at 6.718413 1.950204 1.355467 ESP Fit Center 649 is at 6.556300 2.341582 1.355467 ESP Fit Center 650 is at 6.298413 2.677665 1.355467 ESP Fit Center 651 is at 5.962330 2.935551 1.355467 ESP Fit Center 652 is at 5.570952 3.097665 1.355467 ESP Fit Center 653 is at 5.150952 3.152959 1.355467 ESP Fit Center 654 is at 4.730952 3.097665 1.355467 ESP Fit Center 655 is at 4.339574 2.935551 1.355467 ESP Fit Center 656 is at 4.003491 2.677665 1.355467 ESP Fit Center 657 is at 3.745605 2.341582 1.355467 ESP Fit Center 658 is at 6.375619 2.680243 0.920651 ESP Fit Center 659 is at 6.051141 2.948675 0.920651 ESP Fit Center 660 is at 5.670101 3.127979 0.920651 ESP Fit Center 661 is at 5.256440 3.206889 0.920651 ESP Fit Center 662 is at 4.836152 3.180446 0.920651 ESP Fit Center 663 is at 4.435643 3.050313 0.920651 ESP Fit Center 664 is at 4.080080 2.824666 0.920651 ESP Fit Center 665 is at 5.150952 3.152959 0.485835 ESP Fit Center 666 is at 4.730952 3.097665 0.485835 ESP Fit Center 667 is at 4.339574 2.935551 0.485835 ESP Fit Center 668 is at 6.738383 -1.241674 2.272426 ESP Fit Center 669 is at 6.520975 -1.618236 2.272426 ESP Fit Center 670 is at 7.143567 -1.241674 2.104593 ESP Fit Center 671 is at 7.031028 -0.821674 2.104593 ESP Fit Center 672 is at 6.723567 -0.514213 2.104593 ESP Fit Center 673 is at 6.723567 -1.969136 2.104593 ESP Fit Center 674 is at 7.031028 -1.661674 2.104593 ESP Fit Center 675 is at 7.491506 -1.241674 1.837610 ESP Fit Center 676 is at 7.411287 -0.812541 1.837610 ESP Fit Center 677 is at 7.181465 -0.441365 1.837610 ESP Fit Center 678 is at 6.833077 -0.178275 1.837610 ESP Fit Center 679 is at 6.413176 -2.424546 1.837610 ESP Fit Center 680 is at 6.833077 -2.305074 1.837610 ESP Fit Center 681 is at 7.181465 -2.041984 1.837610 ESP Fit Center 682 is at 7.411287 -1.670807 1.837610 ESP Fit Center 683 is at 7.758489 -1.241674 1.489670 ESP Fit Center 684 is at 7.693851 -0.812828 1.489670 ESP Fit Center 685 is at 7.505680 -0.422087 1.489670 ESP Fit Center 686 is at 7.210696 -0.104170 1.489670 ESP Fit Center 687 is at 6.835110 0.112675 1.489670 ESP Fit Center 688 is at 6.412293 -2.692529 1.489670 ESP Fit Center 689 is at 6.835110 -2.596024 1.489670 ESP Fit Center 690 is at 7.210696 -2.379179 1.489670 ESP Fit Center 691 is at 7.505680 -2.061261 1.489670 ESP Fit Center 692 is at 7.693851 -1.670520 1.489670 ESP Fit Center 693 is at 7.926322 -1.241674 1.084486 ESP Fit Center 694 is at 7.871028 -0.821674 1.084486 ESP Fit Center 695 is at 7.708914 -0.430297 1.084486 ESP Fit Center 696 is at 7.451028 -0.094213 1.084486 ESP Fit Center 697 is at 6.303567 -2.864430 1.084486 ESP Fit Center 698 is at 6.723567 -2.809136 1.084486 ESP Fit Center 699 is at 7.114944 -2.647022 1.084486 ESP Fit Center 700 is at 7.451028 -2.389136 1.084486 ESP Fit Center 701 is at 7.708914 -2.053052 1.084486 ESP Fit Center 702 is at 7.871028 -1.661674 1.084486 ESP Fit Center 703 is at 7.983567 -1.241674 0.649670 ESP Fit Center 704 is at 7.930786 -0.823875 0.649670 ESP Fit Center 705 is at 7.775762 -0.432328 0.649670 ESP Fit Center 706 is at 7.528234 -0.091635 0.649670 ESP Fit Center 707 is at 6.409055 -2.918359 0.649670 ESP Fit Center 708 is at 6.822715 -2.839449 0.649670 ESP Fit Center 709 is at 7.203756 -2.660145 0.649670 ESP Fit Center 710 is at 7.528234 -2.391713 0.649670 ESP Fit Center 711 is at 7.775762 -2.051020 0.649670 ESP Fit Center 712 is at 7.930786 -1.659473 0.649670 ESP Fit Center 713 is at 7.926322 -1.241674 0.214854 ESP Fit Center 714 is at 7.871028 -0.821674 0.214854 ESP Fit Center 715 is at 7.708914 -0.430297 0.214854 ESP Fit Center 716 is at 6.303567 -2.864430 0.214854 ESP Fit Center 717 is at 6.723567 -2.809136 0.214854 ESP Fit Center 718 is at 7.114944 -2.647022 0.214854 ESP Fit Center 719 is at 7.451028 -2.389136 0.214854 ESP Fit Center 720 is at 7.708914 -2.053052 0.214854 ESP Fit Center 721 is at 7.871028 -1.661674 0.214854 ESP Fit Center 722 is at 7.758489 -1.241674 -0.190330 ESP Fit Center 723 is at 7.693851 -0.812828 -0.190330 ESP Fit Center 724 is at 7.505680 -0.422087 -0.190330 ESP Fit Center 725 is at 6.412293 -2.692529 -0.190330 ESP Fit Center 726 is at 6.835110 -2.596024 -0.190330 ESP Fit Center 727 is at 7.210696 -2.379179 -0.190330 ESP Fit Center 728 is at 7.505680 -2.061261 -0.190330 ESP Fit Center 729 is at 7.693851 -1.670520 -0.190330 ESP Fit Center 730 is at 7.491506 -1.241674 -0.538269 ESP Fit Center 731 is at 7.411287 -0.812541 -0.538269 ESP Fit Center 732 is at 6.413176 -2.424546 -0.538269 ESP Fit Center 733 is at 6.833077 -2.305074 -0.538269 ESP Fit Center 734 is at 7.181465 -2.041984 -0.538269 ESP Fit Center 735 is at 7.411287 -1.670807 -0.538269 ESP Fit Center 736 is at 7.143567 -1.241674 -0.805252 ESP Fit Center 737 is at 7.031028 -0.821674 -0.805252 ESP Fit Center 738 is at 6.303567 -2.081674 -0.805252 ESP Fit Center 739 is at 6.723567 -1.969136 -0.805252 ESP Fit Center 740 is at 7.031028 -1.661674 -0.805252 ESP Fit Center 741 is at 6.738383 -1.241674 -0.973085 ESP Fit Center 742 is at 6.520975 -1.618236 -0.973085 ESP Fit Center 743 is at 0.504202 -0.383319 2.038157 ESP Fit Center 744 is at 0.913891 -0.383319 1.997806 ESP Fit Center 745 is at 0.709047 -0.028517 1.997806 ESP Fit Center 746 is at 0.299357 -0.028517 1.997806 ESP Fit Center 747 is at 0.094512 -0.383319 1.997806 ESP Fit Center 748 is at 0.299357 -0.738120 1.997806 ESP Fit Center 749 is at 0.709047 -0.738120 1.997806 ESP Fit Center 750 is at 1.307837 -0.383319 1.878304 ESP Fit Center 751 is at 1.200170 0.018499 1.878304 ESP Fit Center 752 is at 0.504202 0.420317 1.878304 ESP Fit Center 753 is at 0.102384 0.312650 1.878304 ESP Fit Center 754 is at 0.102384 -1.079287 1.878304 ESP Fit Center 755 is at 0.504202 -1.186954 1.878304 ESP Fit Center 756 is at 1.670899 -0.383319 1.684243 ESP Fit Center 757 is at -0.198891 0.547726 -1.807930 ESP Fit Center 758 is at -0.198891 -1.314363 -1.807930 ESP Fit Center 759 is at 1.307837 -0.383319 -2.001990 ESP Fit Center 760 is at 1.200170 0.018499 -2.001990 ESP Fit Center 761 is at 0.504202 0.420317 -2.001990 ESP Fit Center 762 is at 0.102384 0.312650 -2.001990 ESP Fit Center 763 is at -0.191767 0.018499 -2.001990 ESP Fit Center 764 is at -0.191767 -0.785136 -2.001990 ESP Fit Center 765 is at 0.102384 -1.079287 -2.001990 ESP Fit Center 766 is at 0.913891 -0.383319 -2.121492 ESP Fit Center 767 is at 0.709047 -0.028517 -2.121492 ESP Fit Center 768 is at 0.299357 -0.028517 -2.121492 ESP Fit Center 769 is at 0.094512 -0.383319 -2.121492 ESP Fit Center 770 is at 0.299357 -0.738120 -2.121492 ESP Fit Center 771 is at 0.709047 -0.738120 -2.121492 ESP Fit Center 772 is at 0.504202 -0.383319 -2.161843 ESP Fit Center 773 is at 3.213505 -2.562590 1.753559 ESP Fit Center 774 is at 3.621011 -2.562590 1.710728 ESP Fit Center 775 is at 3.417258 -2.209678 1.710728 ESP Fit Center 776 is at 2.805998 -2.562590 1.710728 ESP Fit Center 777 is at 3.009751 -2.915501 1.710728 ESP Fit Center 778 is at 3.417258 -2.915501 1.710728 ESP Fit Center 779 is at 4.010708 -2.562590 1.584108 ESP Fit Center 780 is at 2.523106 -2.961191 1.584108 ESP Fit Center 781 is at 2.814903 -3.252988 1.584108 ESP Fit Center 782 is at 3.213505 -3.359793 1.584108 ESP Fit Center 783 is at 3.612106 -3.252988 1.584108 ESP Fit Center 784 is at 3.903903 -2.961191 1.584108 ESP Fit Center 785 is at 2.234004 -3.169071 1.379232 ESP Fit Center 786 is at 2.519234 -3.481953 1.379232 ESP Fit Center 787 is at 2.898229 -3.670670 1.379232 ESP Fit Center 788 is at 3.319803 -3.709734 1.379232 ESP Fit Center 789 is at 3.727021 -3.593871 1.379232 ESP Fit Center 790 is at 4.064886 -3.338727 1.379232 ESP Fit Center 791 is at 4.287768 -2.978761 1.379232 ESP Fit Center 792 is at 1.988165 -3.350067 1.105055 ESP Fit Center 793 is at 2.259658 -3.663387 1.105055 ESP Fit Center 794 is at 2.608426 -3.887527 1.105055 ESP Fit Center 795 is at 3.006214 -4.004328 1.105055 ESP Fit Center 796 is at 3.420795 -4.004328 1.105055 ESP Fit Center 797 is at 3.818583 -3.887527 1.105055 ESP Fit Center 798 is at 4.167351 -3.663387 1.105055 ESP Fit Center 799 is at 4.438844 -3.350067 1.105055 ESP Fit Center 800 is at 1.840271 -3.560302 0.773559 ESP Fit Center 801 is at 2.131535 -3.870466 0.773559 ESP Fit Center 802 is at 2.490783 -4.098452 0.773559 ESP Fit Center 803 is at 2.895442 -4.229934 0.773559 ESP Fit Center 804 is at 3.320086 -4.256650 0.773559 ESP Fit Center 805 is at 3.738033 -4.176922 0.773559 ESP Fit Center 806 is at 4.123022 -3.995760 0.773559 ESP Fit Center 807 is at 4.450863 -3.724547 0.773559 ESP Fit Center 808 is at 4.700956 -3.380323 0.773559 ESP Fit Center 809 is at 1.756115 -3.724819 0.399232 ESP Fit Center 810 is at 2.051275 -4.019979 0.399232 ESP Fit Center 811 is at 2.404715 -4.242059 0.399232 ESP Fit Center 812 is at 2.798710 -4.379924 0.399232 ESP Fit Center 813 is at 3.213505 -4.426660 0.399232 ESP Fit Center 814 is at 3.628299 -4.379924 0.399232 ESP Fit Center 815 is at 4.022295 -4.242059 0.399232 ESP Fit Center 816 is at 4.375734 -4.019979 0.399232 ESP Fit Center 817 is at 4.670894 -3.724819 0.399232 ESP Fit Center 818 is at 4.892974 -3.371380 0.399232 ESP Fit Center 819 is at 1.543265 -3.567540 -0.001565 ESP Fit Center 820 is at 1.798348 -3.903097 -0.001565 ESP Fit Center 821 is at 2.119603 -4.175973 -0.001565 ESP Fit Center 822 is at 2.492008 -4.373409 -0.001565 ESP Fit Center 823 is at 2.898149 -4.486174 -0.001565 ESP Fit Center 824 is at 3.319036 -4.508994 -0.001565 ESP Fit Center 825 is at 3.734988 -4.440802 -0.001565 ESP Fit Center 826 is at 4.126556 -4.284787 -0.001565 ESP Fit Center 827 is at 4.475431 -4.048244 -0.001565 ESP Fit Center 828 is at 4.765299 -3.742233 -0.001565 ESP Fit Center 829 is at 4.982608 -3.381064 -0.001565 ESP Fit Center 830 is at 5.117195 -2.981623 -0.001565 ESP Fit Center 831 is at 1.543265 -3.567540 -0.411317 ESP Fit Center 832 is at 1.798348 -3.903097 -0.411317 ESP Fit Center 833 is at 2.119603 -4.175973 -0.411317 ESP Fit Center 834 is at 2.492008 -4.373409 -0.411317 ESP Fit Center 835 is at 2.898149 -4.486174 -0.411317 ESP Fit Center 836 is at 3.319036 -4.508994 -0.411317 ESP Fit Center 837 is at 3.734988 -4.440802 -0.411317 ESP Fit Center 838 is at 4.126556 -4.284787 -0.411317 ESP Fit Center 839 is at 4.475431 -4.048244 -0.411317 ESP Fit Center 840 is at 4.765299 -3.742233 -0.411317 ESP Fit Center 841 is at 4.982608 -3.381064 -0.411317 ESP Fit Center 842 is at 5.117195 -2.981623 -0.411317 ESP Fit Center 843 is at 5.077575 -2.562590 -0.812115 ESP Fit Center 844 is at 1.756115 -3.724819 -0.812115 ESP Fit Center 845 is at 2.051275 -4.019979 -0.812115 ESP Fit Center 846 is at 2.404715 -4.242059 -0.812115 ESP Fit Center 847 is at 2.798710 -4.379924 -0.812115 ESP Fit Center 848 is at 3.213505 -4.426660 -0.812115 ESP Fit Center 849 is at 3.628299 -4.379924 -0.812115 ESP Fit Center 850 is at 4.022295 -4.242059 -0.812115 ESP Fit Center 851 is at 4.375734 -4.019979 -0.812115 ESP Fit Center 852 is at 4.670894 -3.724819 -0.812115 ESP Fit Center 853 is at 4.892974 -3.371380 -0.812115 ESP Fit Center 854 is at 5.030839 -2.977384 -0.812115 ESP Fit Center 855 is at 4.910914 -2.562590 -1.186441 ESP Fit Center 856 is at 1.840271 -3.560302 -1.186441 ESP Fit Center 857 is at 2.131535 -3.870466 -1.186441 ESP Fit Center 858 is at 2.490783 -4.098452 -1.186441 ESP Fit Center 859 is at 2.895442 -4.229934 -1.186441 ESP Fit Center 860 is at 3.320086 -4.256650 -1.186441 ESP Fit Center 861 is at 3.738033 -4.176922 -1.186441 ESP Fit Center 862 is at 4.123022 -3.995760 -1.186441 ESP Fit Center 863 is at 4.450863 -3.724547 -1.186441 ESP Fit Center 864 is at 4.700956 -3.380323 -1.186441 ESP Fit Center 865 is at 4.857587 -2.984718 -1.186441 ESP Fit Center 866 is at 4.670068 -2.562590 -1.517937 ESP Fit Center 867 is at 1.815942 -2.972951 -1.517937 ESP Fit Center 868 is at 1.988165 -3.350067 -1.517937 ESP Fit Center 869 is at 2.259658 -3.663387 -1.517937 ESP Fit Center 870 is at 2.608426 -3.887527 -1.517937 ESP Fit Center 871 is at 3.006214 -4.004328 -1.517937 ESP Fit Center 872 is at 3.420795 -4.004328 -1.517937 ESP Fit Center 873 is at 3.818583 -3.887527 -1.517937 ESP Fit Center 874 is at 4.167351 -3.663387 -1.517937 ESP Fit Center 875 is at 4.438844 -3.350067 -1.517937 ESP Fit Center 876 is at 4.611067 -2.972951 -1.517937 ESP Fit Center 877 is at 4.365564 -2.562590 -1.792115 ESP Fit Center 878 is at 4.287768 -2.146418 -1.792115 ESP Fit Center 879 is at 2.081061 -2.774280 -1.792115 ESP Fit Center 880 is at 2.234004 -3.169071 -1.792115 ESP Fit Center 881 is at 2.519234 -3.481953 -1.792115 ESP Fit Center 882 is at 2.898229 -3.670670 -1.792115 ESP Fit Center 883 is at 3.319803 -3.709734 -1.792115 ESP Fit Center 884 is at 3.727021 -3.593871 -1.792115 ESP Fit Center 885 is at 4.064886 -3.338727 -1.792115 ESP Fit Center 886 is at 4.287768 -2.978761 -1.792115 ESP Fit Center 887 is at 4.010708 -2.562590 -1.996990 ESP Fit Center 888 is at 3.903903 -2.163988 -1.996990 ESP Fit Center 889 is at 3.612106 -1.872191 -1.996990 ESP Fit Center 890 is at 2.416301 -2.562590 -1.996990 ESP Fit Center 891 is at 2.523106 -2.961191 -1.996990 ESP Fit Center 892 is at 2.814903 -3.252988 -1.996990 ESP Fit Center 893 is at 3.213505 -3.359793 -1.996990 ESP Fit Center 894 is at 3.612106 -3.252988 -1.996990 ESP Fit Center 895 is at 3.903903 -2.961191 -1.996990 ESP Fit Center 896 is at 3.621011 -2.562590 -2.123611 ESP Fit Center 897 is at 3.417258 -2.209678 -2.123611 ESP Fit Center 898 is at 3.009751 -2.209678 -2.123611 ESP Fit Center 899 is at 2.805998 -2.562590 -2.123611 ESP Fit Center 900 is at 3.009751 -2.915501 -2.123611 ESP Fit Center 901 is at 3.417258 -2.915501 -2.123611 ESP Fit Center 902 is at 3.213505 -2.562590 -2.166441 ESP Fit Center 903 is at -0.899559 -0.417453 2.069859 ESP Fit Center 904 is at -0.489870 -0.417453 2.029508 ESP Fit Center 905 is at -0.694714 -0.062651 2.029508 ESP Fit Center 906 is at -1.104404 -0.062651 2.029508 ESP Fit Center 907 is at -1.309249 -0.417453 2.029508 ESP Fit Center 908 is at -1.104404 -0.772255 2.029508 ESP Fit Center 909 is at -0.694714 -0.772255 2.029508 ESP Fit Center 910 is at -0.203591 -0.015636 1.910006 ESP Fit Center 911 is at -0.497742 0.278515 1.910006 ESP Fit Center 912 is at -0.899559 0.386182 1.910006 ESP Fit Center 913 is at -1.703194 -0.417453 1.910006 ESP Fit Center 914 is at -1.595528 -0.819271 1.910006 ESP Fit Center 915 is at -1.301377 -1.113422 1.910006 ESP Fit Center 916 is at -0.899559 -1.221088 1.910006 ESP Fit Center 917 is at -0.497742 -1.113422 1.910006 ESP Fit Center 918 is at -0.203591 -0.819271 1.910006 ESP Fit Center 919 is at -0.379517 0.626932 1.715945 ESP Fit Center 920 is at -1.218841 -1.539613 1.715945 ESP Fit Center 921 is at -0.791910 -1.579174 1.715945 ESP Fit Center 922 is at -0.379517 -1.461838 1.715945 ESP Fit Center 923 is at -0.688233 -1.887263 1.454783 ESP Fit Center 924 is at -0.282699 -1.768188 1.454783 ESP Fit Center 925 is at -0.688233 -1.887263 -1.515065 ESP Fit Center 926 is at -0.379517 0.626932 -1.776227 ESP Fit Center 927 is at -1.218841 -1.539613 -1.776227 ESP Fit Center 928 is at -0.791910 -1.579174 -1.776227 ESP Fit Center 929 is at -0.379517 -1.461838 -1.776227 ESP Fit Center 930 is at -0.497742 0.278515 -1.970288 ESP Fit Center 931 is at -0.899559 0.386182 -1.970288 ESP Fit Center 932 is at -1.595528 -0.015636 -1.970288 ESP Fit Center 933 is at -1.703194 -0.417453 -1.970288 ESP Fit Center 934 is at -1.595528 -0.819271 -1.970288 ESP Fit Center 935 is at -1.301377 -1.113422 -1.970288 ESP Fit Center 936 is at -0.899559 -1.221088 -1.970288 ESP Fit Center 937 is at -0.497742 -1.113422 -1.970288 ESP Fit Center 938 is at -0.489870 -0.417453 -2.089790 ESP Fit Center 939 is at -0.694714 -0.062651 -2.089790 ESP Fit Center 940 is at -1.104404 -0.062651 -2.089790 ESP Fit Center 941 is at -1.309249 -0.417453 -2.089790 ESP Fit Center 942 is at -1.104404 -0.772255 -2.089790 ESP Fit Center 943 is at -0.694714 -0.772255 -2.089790 ESP Fit Center 944 is at -0.899559 -0.417453 -2.130141 ESP Fit Center 945 is at 3.200954 2.266425 1.538876 ESP Fit Center 946 is at 2.766138 2.266425 1.538876 ESP Fit Center 947 is at 3.711008 2.309863 1.371043 ESP Fit Center 948 is at 3.403546 2.617324 1.371043 ESP Fit Center 949 is at 2.983546 2.729863 1.371043 ESP Fit Center 950 is at 2.563546 2.617324 1.371043 ESP Fit Center 951 is at 3.861444 2.690173 1.104060 ESP Fit Center 952 is at 3.513056 2.953263 1.104060 ESP Fit Center 953 is at 3.093155 3.072735 1.104060 ESP Fit Center 954 is at 2.658451 3.032454 1.104060 ESP Fit Center 955 is at 2.267653 2.837859 1.104060 ESP Fit Center 956 is at 3.890676 3.027367 0.756120 ESP Fit Center 957 is at 3.515089 3.244212 0.756120 ESP Fit Center 958 is at 3.092273 3.340718 0.756120 ESP Fit Center 959 is at 2.659796 3.308308 0.756120 ESP Fit Center 960 is at 2.256085 3.149863 0.756120 ESP Fit Center 961 is at 4.131008 3.037324 0.350936 ESP Fit Center 962 is at 3.794924 3.295211 0.350936 ESP Fit Center 963 is at 3.403546 3.457324 0.350936 ESP Fit Center 964 is at 2.983546 3.512619 0.350936 ESP Fit Center 965 is at 2.563546 3.457324 0.350936 ESP Fit Center 966 is at 2.172169 3.295211 0.350936 ESP Fit Center 967 is at 3.883735 3.308334 -0.083880 ESP Fit Center 968 is at 3.502695 3.487638 -0.083880 ESP Fit Center 969 is at 3.089034 3.566548 -0.083880 ESP Fit Center 970 is at 2.668746 3.540106 -0.083880 ESP Fit Center 971 is at 2.268237 3.409973 -0.083880 ESP Fit Center 972 is at 3.794924 3.295211 -0.518696 ESP Fit Center 973 is at 3.403546 3.457324 -0.518696 ESP Fit Center 974 is at 2.983546 3.512619 -0.518696 ESP Fit Center 975 is at 2.563546 3.457324 -0.518696 ESP Fit Center 976 is at 2.172169 3.295211 -0.518696 ESP Fit Center 977 is at 3.515089 3.244212 -0.923880 ESP Fit Center 978 is at 3.092273 3.340718 -0.923880 ESP Fit Center 979 is at 2.659796 3.308308 -0.923880 ESP Fit Center 980 is at 2.256085 3.149863 -0.923880 ESP Fit Center 981 is at 3.513056 2.953263 -1.271819 ESP Fit Center 982 is at 3.093155 3.072735 -1.271819 ESP Fit Center 983 is at 2.658451 3.032454 -1.271819 ESP Fit Center 984 is at 2.267653 2.837859 -1.271819 ESP Fit Center 985 is at 3.403546 2.617324 -1.538802 ESP Fit Center 986 is at 2.983546 2.729863 -1.538802 ESP Fit Center 987 is at 2.563546 2.617324 -1.538802 ESP Fit Center 988 is at 3.200954 2.266425 -1.706635 ESP Fit Center 989 is at 2.766138 2.266425 -1.706635 ESP Fit Center 990 is at 0.438639 2.050740 1.927249 ESP Fit Center 991 is at 0.846146 2.050740 1.884418 ESP Fit Center 992 is at 0.642392 2.403651 1.884418 ESP Fit Center 993 is at 0.234885 2.403651 1.884418 ESP Fit Center 994 is at 0.234885 1.697829 1.884418 ESP Fit Center 995 is at 0.642392 1.697829 1.884418 ESP Fit Center 996 is at 1.235843 2.050740 1.757798 ESP Fit Center 997 is at 1.129038 2.449342 1.757798 ESP Fit Center 998 is at 0.837241 2.741139 1.757798 ESP Fit Center 999 is at 0.438639 2.847944 1.757798 ESP Fit Center 1000 is at 0.040037 1.360341 1.757798 ESP Fit Center 1001 is at 1.512902 2.466912 1.552922 ESP Fit Center 1002 is at 1.290021 2.826877 1.552922 ESP Fit Center 1003 is at 0.952156 3.082021 1.552922 ESP Fit Center 1004 is at 0.544938 3.197884 1.552922 ESP Fit Center 1005 is at 0.123363 3.158820 1.552922 ESP Fit Center 1006 is at 1.836202 2.461101 1.278745 ESP Fit Center 1007 is at 1.663978 2.838218 1.278745 ESP Fit Center 1008 is at 1.392485 3.151537 1.278745 ESP Fit Center 1009 is at 1.043717 3.375677 1.278745 ESP Fit Center 1010 is at 0.645930 3.492478 1.278745 ESP Fit Center 1011 is at 0.231348 3.492478 1.278745 ESP Fit Center 1012 is at 1.926090 2.868473 0.947249 ESP Fit Center 1013 is at 1.675997 3.212697 0.947249 ESP Fit Center 1014 is at 1.348157 3.483910 0.947249 ESP Fit Center 1015 is at 0.963167 3.665073 0.947249 ESP Fit Center 1016 is at 0.545220 3.744800 0.947249 ESP Fit Center 1017 is at 1.896028 3.212969 0.572922 ESP Fit Center 1018 is at 1.600868 3.508129 0.572922 ESP Fit Center 1019 is at 1.247429 3.730210 0.572922 ESP Fit Center 1020 is at 0.853434 3.868074 0.572922 ESP Fit Center 1021 is at 1.990434 3.230384 0.172124 ESP Fit Center 1022 is at 1.700565 3.536394 0.172124 ESP Fit Center 1023 is at 1.351690 3.772937 0.172124 ESP Fit Center 1024 is at 0.960122 3.928952 0.172124 ESP Fit Center 1025 is at 1.700565 3.536394 -0.237627 ESP Fit Center 1026 is at 1.351690 3.772937 -0.237627 ESP Fit Center 1027 is at 0.960122 3.928952 -0.237627 ESP Fit Center 1028 is at 1.896028 3.212969 -0.638425 ESP Fit Center 1029 is at 1.600868 3.508129 -0.638425 ESP Fit Center 1030 is at 1.247429 3.730210 -0.638425 ESP Fit Center 1031 is at 0.853434 3.868074 -0.638425 ESP Fit Center 1032 is at 1.926090 2.868473 -1.012751 ESP Fit Center 1033 is at 1.675997 3.212697 -1.012751 ESP Fit Center 1034 is at 1.348157 3.483910 -1.012751 ESP Fit Center 1035 is at 0.963167 3.665073 -1.012751 ESP Fit Center 1036 is at 0.545220 3.744800 -1.012751 ESP Fit Center 1037 is at 1.663978 2.838218 -1.344247 ESP Fit Center 1038 is at 1.392485 3.151537 -1.344247 ESP Fit Center 1039 is at 1.043717 3.375677 -1.344247 ESP Fit Center 1040 is at 0.645930 3.492478 -1.344247 ESP Fit Center 1041 is at 0.231348 3.492478 -1.344247 ESP Fit Center 1042 is at 1.512902 2.466912 -1.618425 ESP Fit Center 1043 is at 1.290021 2.826877 -1.618425 ESP Fit Center 1044 is at 0.952156 3.082021 -1.618425 ESP Fit Center 1045 is at 0.544938 3.197884 -1.618425 ESP Fit Center 1046 is at 0.123363 3.158820 -1.618425 ESP Fit Center 1047 is at 1.235843 2.050740 -1.823300 ESP Fit Center 1048 is at 1.129038 2.449342 -1.823300 ESP Fit Center 1049 is at 0.837241 2.741139 -1.823300 ESP Fit Center 1050 is at 0.438639 2.847944 -1.823300 ESP Fit Center 1051 is at 0.040037 2.741139 -1.823300 ESP Fit Center 1052 is at 0.040037 1.360341 -1.823300 ESP Fit Center 1053 is at 0.846146 2.050740 -1.949921 ESP Fit Center 1054 is at 0.642392 2.403651 -1.949921 ESP Fit Center 1055 is at 0.234885 2.403651 -1.949921 ESP Fit Center 1056 is at 0.031132 2.050740 -1.949921 ESP Fit Center 1057 is at 0.234885 1.697829 -1.949921 ESP Fit Center 1058 is at 0.642392 1.697829 -1.949921 ESP Fit Center 1059 is at 0.438639 2.050740 -1.992751 ESP Fit Center 1060 is at -1.327719 -2.119702 1.421286 ESP Fit Center 1061 is at -0.907719 -2.007163 1.421286 ESP Fit Center 1062 is at -1.218110 -2.462574 1.154303 ESP Fit Center 1063 is at -0.798209 -2.343102 1.154303 ESP Fit Center 1064 is at -1.218993 -2.730556 0.806363 ESP Fit Center 1065 is at -0.796176 -2.634051 0.806363 ESP Fit Center 1066 is at -1.747719 -2.847163 0.401179 ESP Fit Center 1067 is at -1.327719 -2.902457 0.401179 ESP Fit Center 1068 is at -0.907719 -2.847163 0.401179 ESP Fit Center 1069 is at -0.516342 -2.685049 0.401179 ESP Fit Center 1070 is at -1.642520 -2.929944 -0.033637 ESP Fit Center 1071 is at -1.222231 -2.956387 -0.033637 ESP Fit Center 1072 is at -0.808571 -2.877477 -0.033637 ESP Fit Center 1073 is at -1.747719 -2.847163 -0.468453 ESP Fit Center 1074 is at -1.327719 -2.902457 -0.468453 ESP Fit Center 1075 is at -0.907719 -2.847163 -0.468453 ESP Fit Center 1076 is at -0.516342 -2.685049 -0.468453 ESP Fit Center 1077 is at -1.651470 -2.698147 -0.873637 ESP Fit Center 1078 is at -1.218993 -2.730556 -0.873637 ESP Fit Center 1079 is at -0.796176 -2.634051 -0.873637 ESP Fit Center 1080 is at -1.218110 -2.462574 -1.221576 ESP Fit Center 1081 is at -0.798209 -2.343102 -1.221576 ESP Fit Center 1082 is at -1.327719 -2.119702 -1.488559 ESP Fit Center 1083 is at -0.907719 -2.007163 -1.488559 ESP Fit Center 1084 is at -1.670258 0.816475 2.103107 ESP Fit Center 1085 is at -1.260568 0.816475 2.062756 ESP Fit Center 1086 is at -1.465413 1.171277 2.062756 ESP Fit Center 1087 is at -1.875103 1.171277 2.062756 ESP Fit Center 1088 is at -2.079948 0.816475 2.062756 ESP Fit Center 1089 is at -1.875103 0.461674 2.062756 ESP Fit Center 1090 is at -1.465413 0.461674 2.062756 ESP Fit Center 1091 is at -0.866623 0.816475 1.943254 ESP Fit Center 1092 is at -0.974289 1.218293 1.943254 ESP Fit Center 1093 is at -1.670258 1.620110 1.943254 ESP Fit Center 1094 is at -2.072076 1.512444 1.943254 ESP Fit Center 1095 is at -2.072076 0.120507 1.943254 ESP Fit Center 1096 is at -1.670258 0.012840 1.943254 ESP Fit Center 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is at -1.320033 4.867613 1.476740 ESP Fit Center 1299 is at 0.287906 4.140152 1.209757 ESP Fit Center 1300 is at 0.207687 4.569285 1.209757 ESP Fit Center 1301 is at -0.022135 4.940462 1.209757 ESP Fit Center 1302 is at -0.370523 5.203552 1.209757 ESP Fit Center 1303 is at -0.790424 5.323024 1.209757 ESP Fit Center 1304 is at -1.225128 5.282743 1.209757 ESP Fit Center 1305 is at -1.615926 5.088148 1.209757 ESP Fit Center 1306 is at 0.207687 3.711019 1.209757 ESP Fit Center 1307 is at 0.554890 4.140152 0.861817 ESP Fit Center 1308 is at 0.490251 4.568998 0.861817 ESP Fit Center 1309 is at 0.302080 4.959739 0.861817 ESP Fit Center 1310 is at 0.007096 5.277657 0.861817 ESP Fit Center 1311 is at -0.368490 5.494501 0.861817 ESP Fit Center 1312 is at -0.791307 5.591007 0.861817 ESP Fit Center 1313 is at -1.223784 5.558597 0.861817 ESP Fit Center 1314 is at -1.627494 5.400152 0.861817 ESP Fit Center 1315 is at -1.966567 5.129751 0.861817 ESP Fit Center 1316 is at 0.722722 4.140152 0.456633 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2.044357 1.811355 ESP Fit Center 1391 is at -4.635151 1.644550 1.811355 ESP Fit Center 1392 is at -4.346298 1.327693 1.811355 ESP Fit Center 1393 is at -4.615624 3.380968 1.550193 ESP Fit Center 1394 is at -4.892403 1.455927 1.550193 ESP Fit Center 1395 is at -4.615624 1.136507 1.550193 ESP Fit Center 1396 is at -4.635095 3.695738 1.231966 ESP Fit Center 1397 is at -4.635095 3.695738 -1.101429 ESP Fit Center 1398 is at -4.615624 3.380968 -1.419655 ESP Fit Center 1399 is at -4.892403 3.061548 -1.419655 ESP Fit Center 1400 is at -4.892403 1.455927 -1.419655 ESP Fit Center 1401 is at -4.615624 1.136507 -1.419655 ESP Fit Center 1402 is at -2.476508 2.258738 -1.680817 ESP Fit Center 1403 is at -4.346298 3.189782 -1.680817 ESP Fit Center 1404 is at -4.635151 2.872925 -1.680817 ESP Fit Center 1405 is at -4.790038 2.473118 -1.680817 ESP Fit Center 1406 is at -4.790038 2.044357 -1.680817 ESP Fit Center 1407 is at -4.635151 1.644550 -1.680817 ESP Fit Center 1408 is at -4.346298 1.327693 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ESP Fit Center 1427 is at -4.412364 -0.130367 1.964450 ESP Fit Center 1428 is at -4.208610 -0.483279 1.964450 ESP Fit Center 1429 is at -3.801103 -0.483279 1.964450 ESP Fit Center 1430 is at -4.403459 0.560031 1.837830 ESP Fit Center 1431 is at -4.695255 0.268235 1.837830 ESP Fit Center 1432 is at -4.802060 -0.130367 1.837830 ESP Fit Center 1433 is at -4.695255 -0.528969 1.837830 ESP Fit Center 1434 is at -4.699127 0.788996 1.632954 ESP Fit Center 1435 is at -4.984357 0.476114 1.632954 ESP Fit Center 1436 is at -5.137300 0.081323 1.632954 ESP Fit Center 1437 is at -5.137300 -0.342058 1.632954 ESP Fit Center 1438 is at -4.984357 -0.736848 1.632954 ESP Fit Center 1439 is at -4.958703 0.970430 1.358777 ESP Fit Center 1440 is at -5.230196 0.657111 1.358777 ESP Fit Center 1441 is at -5.402419 0.279994 1.358777 ESP Fit Center 1442 is at -5.461420 -0.130367 1.358777 ESP Fit Center 1443 is at -5.402419 -0.540729 1.358777 ESP Fit Center 1444 is at -5.378090 0.867345 1.027281 ESP Fit Center 1445 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ESP Fit Center 1555 is at -2.492837 5.105848 -1.105712 ESP Fit Center 1556 is at -2.841224 5.368938 -1.105712 ESP Fit Center 1557 is at -3.261125 5.488411 -1.105712 ESP Fit Center 1558 is at -3.695830 5.448129 -1.105712 ESP Fit Center 1559 is at -4.086628 5.253535 -1.105712 ESP Fit Center 1560 is at -4.380741 4.930908 -1.105712 ESP Fit Center 1561 is at -4.538447 4.523822 -1.105712 ESP Fit Center 1562 is at -4.538447 4.087255 -1.105712 ESP Fit Center 1563 is at -2.950735 5.033000 -1.372695 ESP Fit Center 1564 is at -3.370735 5.145539 -1.372695 ESP Fit Center 1565 is at -3.790735 5.033000 -1.372695 ESP Fit Center 1566 is at -4.098196 4.725539 -1.372695 ESP Fit Center 1567 is at -4.210735 4.305539 -1.372695 ESP Fit Center 1568 is at -3.588143 4.682100 -1.540528 ESP Fit Center 1569 is at -4.911632 2.722932 1.713834 ESP Fit Center 1570 is at -5.129040 2.346370 1.713834 ESP Fit Center 1571 is at -4.911632 1.969808 1.713834 ESP Fit Center 1572 is at -5.114224 3.073831 1.546002 ESP Fit Center 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1.715103 0.931079 ESP Fit Center 1592 is at -5.760758 1.356771 0.931079 ESP Fit Center 1593 is at -5.421685 1.086370 0.931079 ESP Fit Center 1594 is at -5.114224 3.913831 0.525895 ESP Fit Center 1595 is at -5.505602 3.751717 0.525895 ESP Fit Center 1596 is at -5.841685 3.493831 0.525895 ESP Fit Center 1597 is at -6.099571 3.157748 0.525895 ESP Fit Center 1598 is at -6.261685 2.766370 0.525895 ESP Fit Center 1599 is at -6.316979 2.346370 0.525895 ESP Fit Center 1600 is at -6.261685 1.926370 0.525895 ESP Fit Center 1601 is at -6.099571 1.534992 0.525895 ESP Fit Center 1602 is at -5.841685 1.198909 0.525895 ESP Fit Center 1603 is at -5.409533 3.866479 0.091079 ESP Fit Center 1604 is at -5.765096 3.640832 0.091079 ESP Fit Center 1605 is at -6.053373 3.333849 0.091079 ESP Fit Center 1606 is at -6.256249 2.964819 0.091079 ESP Fit Center 1607 is at -6.360977 2.556930 0.091079 ESP Fit Center 1608 is at -6.360977 2.135810 0.091079 ESP Fit Center 1609 is at -6.256249 1.727921 0.091079 ESP Fit Center 1610 is at -6.053373 1.358891 0.091079 ESP Fit Center 1611 is at -5.765096 1.051908 0.091079 ESP Fit Center 1612 is at -5.114224 3.913831 -0.343737 ESP Fit Center 1613 is at -5.505602 3.751717 -0.343737 ESP Fit Center 1614 is at -5.841685 3.493831 -0.343737 ESP Fit Center 1615 is at -6.099571 3.157748 -0.343737 ESP Fit Center 1616 is at -6.261685 2.766370 -0.343737 ESP Fit Center 1617 is at -6.316979 2.346370 -0.343737 ESP Fit Center 1618 is at -6.261685 1.926370 -0.343737 ESP Fit Center 1619 is at -6.099571 1.534992 -0.343737 ESP Fit Center 1620 is at -5.841685 1.198909 -0.343737 ESP Fit Center 1621 is at -5.017975 3.764815 -0.748921 ESP Fit Center 1622 is at -5.421685 3.606370 -0.748921 ESP Fit Center 1623 is at -5.760758 3.335969 -0.748921 ESP Fit Center 1624 is at -6.005064 2.977637 -0.748921 ESP Fit Center 1625 is at -6.132896 2.563215 -0.748921 ESP Fit Center 1626 is at -6.132896 2.129525 -0.748921 ESP Fit Center 1627 is at -6.005064 1.715103 -0.748921 ESP Fit Center 1628 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1862 is at -7.081216 -1.999552 -0.843904 ESP Fit Center 1863 is at -7.081216 -2.420672 -0.843904 ESP Fit Center 1864 is at -6.976487 -2.828561 -0.843904 ESP Fit Center 1865 is at -6.773611 -3.197591 -0.843904 ESP Fit Center 1866 is at -6.485335 -3.504574 -0.843904 ESP Fit Center 1867 is at -5.414463 -0.587356 -1.278720 ESP Fit Center 1868 is at -5.834463 -0.642650 -1.278720 ESP Fit Center 1869 is at -6.225841 -0.804764 -1.278720 ESP Fit Center 1870 is at -6.561924 -1.062650 -1.278720 ESP Fit Center 1871 is at -6.819810 -1.398734 -1.278720 ESP Fit Center 1872 is at -6.981924 -1.790112 -1.278720 ESP Fit Center 1873 is at -7.037218 -2.210112 -1.278720 ESP Fit Center 1874 is at -6.981924 -2.630112 -1.278720 ESP Fit Center 1875 is at -6.819810 -3.021489 -1.278720 ESP Fit Center 1876 is at -6.561924 -3.357573 -1.278720 ESP Fit Center 1877 is at -6.225841 -3.615459 -1.278720 ESP Fit Center 1878 is at -4.882920 -0.855762 -1.683904 ESP Fit Center 1879 is at -5.305736 -0.759257 -1.683904 ESP Fit Center 1880 is at -5.738214 -0.791667 -1.683904 ESP Fit Center 1881 is at -6.141924 -0.950112 -1.683904 ESP Fit Center 1882 is at -6.480997 -1.220513 -1.683904 ESP Fit Center 1883 is at -6.725303 -1.578844 -1.683904 ESP Fit Center 1884 is at -6.853135 -1.993267 -1.683904 ESP Fit Center 1885 is at -6.853135 -2.426957 -1.683904 ESP Fit Center 1886 is at -6.725303 -2.841379 -1.683904 ESP Fit Center 1887 is at -6.480997 -3.199710 -1.683904 ESP Fit Center 1888 is at -6.141924 -3.470112 -1.683904 ESP Fit Center 1889 is at -5.738214 -3.628556 -1.683904 ESP Fit Center 1890 is at -4.226523 -2.210112 -2.031843 ESP Fit Center 1891 is at -4.306742 -1.780978 -2.031843 ESP Fit Center 1892 is at -4.536565 -1.409802 -2.031843 ESP Fit Center 1893 is at -4.884953 -1.146712 -2.031843 ESP Fit Center 1894 is at -5.304854 -1.027240 -2.031843 ESP Fit Center 1895 is at -5.739558 -1.067521 -2.031843 ESP Fit Center 1896 is at -6.130356 -1.262116 -2.031843 ESP Fit Center 1897 is at -6.424469 -1.584742 -2.031843 ESP Fit Center 1898 is at -6.582175 -1.991828 -2.031843 ESP Fit Center 1899 is at -6.582175 -2.428395 -2.031843 ESP Fit Center 1900 is at -6.424469 -2.835481 -2.031843 ESP Fit Center 1901 is at -6.130356 -3.158108 -2.031843 ESP Fit Center 1902 is at -5.739558 -3.352702 -2.031843 ESP Fit Center 1903 is at -5.304854 -3.392984 -2.031843 ESP Fit Center 1904 is at -4.884953 -3.273511 -2.031843 ESP Fit Center 1905 is at -4.536565 -3.010421 -2.031843 ESP Fit Center 1906 is at -4.306742 -2.639245 -2.031843 ESP Fit Center 1907 is at -4.574463 -2.210112 -2.298827 ESP Fit Center 1908 is at -4.687002 -1.790112 -2.298827 ESP Fit Center 1909 is at -4.994463 -1.482650 -2.298827 ESP Fit Center 1910 is at -5.414463 -1.370112 -2.298827 ESP Fit Center 1911 is at -5.834463 -1.482650 -2.298827 ESP Fit Center 1912 is at -6.141924 -1.790112 -2.298827 ESP Fit Center 1913 is at -6.254463 -2.210112 -2.298827 ESP Fit Center 1914 is at -6.141924 -2.630112 -2.298827 ESP Fit Center 1915 is at -5.834463 -2.937573 -2.298827 ESP Fit Center 1916 is at -5.414463 -3.050112 -2.298827 ESP Fit Center 1917 is at -4.994463 -2.937573 -2.298827 ESP Fit Center 1918 is at -4.687002 -2.630112 -2.298827 ESP Fit Center 1919 is at -4.979647 -2.210112 -2.466659 ESP Fit Center 1920 is at -5.197055 -1.833550 -2.466659 ESP Fit Center 1921 is at -5.631871 -1.833550 -2.466659 ESP Fit Center 1922 is at -5.849279 -2.210112 -2.466659 ESP Fit Center 1923 is at -5.631871 -2.586673 -2.466659 ESP Fit Center 1924 is at -5.197055 -2.586673 -2.466659 ESP Fit Center 1925 is at -5.414463 -2.210112 -2.523904 ESP Fit Center 1926 is at -5.372550 -2.231978 2.633340 ESP Fit Center 1927 is at -4.937734 -2.231978 2.576096 ESP Fit Center 1928 is at -5.155142 -1.855417 2.576096 ESP Fit Center 1929 is at -5.589958 -1.855417 2.576096 ESP Fit Center 1930 is at -5.807366 -2.231978 2.576096 ESP Fit Center 1931 is at -5.589958 -2.608540 2.576096 ESP Fit Center 1932 is at -5.155142 -2.608540 2.576096 ESP Fit Center 1933 is at -4.532550 -2.231978 2.408263 ESP Fit Center 1934 is at -4.645089 -1.811978 2.408263 ESP Fit Center 1935 is at -4.952550 -1.504517 2.408263 ESP Fit Center 1936 is at -5.372550 -1.391978 2.408263 ESP Fit Center 1937 is at -5.792550 -1.504517 2.408263 ESP Fit Center 1938 is at -6.100012 -1.811978 2.408263 ESP Fit Center 1939 is at -6.212550 -2.231978 2.408263 ESP Fit Center 1940 is at -6.100012 -2.651978 2.408263 ESP Fit Center 1941 is at -5.792550 -2.959440 2.408263 ESP Fit Center 1942 is at -5.372550 -3.071978 2.408263 ESP Fit Center 1943 is at -4.952550 -2.959440 2.408263 ESP Fit Center 1944 is at -4.645089 -2.651978 2.408263 ESP Fit Center 1945 is at -4.184611 -2.231978 2.141280 ESP Fit Center 1946 is at -4.264830 -1.802845 2.141280 ESP Fit Center 1947 is at -4.494653 -1.431669 2.141280 ESP Fit Center 1948 is at -4.843040 -1.168579 2.141280 ESP Fit Center 1949 is at -5.262941 -1.049106 2.141280 ESP Fit Center 1950 is at -5.697645 -1.089388 2.141280 ESP Fit Center 1951 is at -6.088444 -1.283982 2.141280 ESP Fit Center 1952 is at -6.382557 -1.606609 2.141280 ESP Fit Center 1953 is at -6.540263 -2.013695 2.141280 ESP Fit Center 1954 is at -6.540263 -2.450262 2.141280 ESP Fit Center 1955 is at -6.382557 -2.857348 2.141280 ESP Fit Center 1956 is at -6.088444 -3.179974 2.141280 ESP Fit Center 1957 is at -5.697645 -3.374569 2.141280 ESP Fit Center 1958 is at -5.262941 -3.414850 2.141280 ESP Fit Center 1959 is at -4.843040 -3.295378 2.141280 ESP Fit Center 1960 is at -4.494653 -3.032288 2.141280 ESP Fit Center 1961 is at -4.264830 -2.661111 2.141280 ESP Fit Center 1962 is at -4.841007 -0.877629 1.793340 ESP Fit Center 1963 is at -5.263824 -0.781124 1.793340 ESP Fit Center 1964 is at -5.696301 -0.813534 1.793340 ESP Fit Center 1965 is at -6.100012 -0.971978 1.793340 ESP Fit Center 1966 is at -6.439084 -1.242380 1.793340 ESP Fit Center 1967 is at -6.683390 -1.600711 1.793340 ESP Fit Center 1968 is at -6.811223 -2.015133 1.793340 ESP Fit Center 1969 is at -6.811223 -2.448823 1.793340 ESP Fit Center 1970 is at -6.683390 -2.863246 1.793340 ESP Fit Center 1971 is at -6.439084 -3.221577 1.793340 ESP Fit Center 1972 is at -6.100012 -3.491978 1.793340 ESP Fit Center 1973 is at -5.696301 -3.650423 1.793340 ESP Fit Center 1974 is at -5.372550 -0.609223 1.388156 ESP Fit Center 1975 is at -5.792550 -0.664517 1.388156 ESP Fit Center 1976 is at -6.183928 -0.826631 1.388156 ESP Fit Center 1977 is at -6.520012 -1.084517 1.388156 ESP Fit Center 1978 is at -6.777898 -1.420601 1.388156 ESP Fit Center 1979 is at -6.940012 -1.811978 1.388156 ESP Fit Center 1980 is at -6.995306 -2.231978 1.388156 ESP Fit Center 1981 is at -6.940012 -2.651978 1.388156 ESP Fit Center 1982 is at -6.777898 -3.043356 1.388156 ESP Fit Center 1983 is at -6.520012 -3.379440 1.388156 ESP Fit Center 1984 is at -6.183928 -3.637326 1.388156 ESP Fit Center 1985 is at -5.687351 -0.581736 0.953340 ESP Fit Center 1986 is at -6.087860 -0.711869 0.953340 ESP Fit Center 1987 is at -6.443423 -0.937516 0.953340 ESP Fit Center 1988 is at -6.731699 -1.244499 0.953340 ESP Fit Center 1989 is at -6.934575 -1.613529 0.953340 ESP Fit Center 1990 is at -7.039303 -2.021418 0.953340 ESP Fit Center 1991 is at -7.039303 -2.442538 0.953340 ESP Fit Center 1992 is at -6.934575 -2.850428 0.953340 ESP Fit Center 1993 is at -6.731699 -3.219458 0.953340 ESP Fit Center 1994 is at -6.443423 -3.526441 0.953340 ESP Fit Center 1995 is at -6.183928 -0.826631 0.518524 ESP Fit Center 1996 is at -6.520012 -1.084517 0.518524 ESP Fit Center 1997 is at -6.777898 -1.420601 0.518524 ESP Fit Center 1998 is at -6.940012 -1.811978 0.518524 ESP Fit Center 1999 is at -6.995306 -2.231978 0.518524 ESP Fit Center 2000 is at -6.940012 -2.651978 0.518524 ESP Fit Center 2001 is at -6.777898 -3.043356 0.518524 ESP Fit Center 2002 is at -3.719817 -3.967948 2.516700 ESP Fit Center 2003 is at -3.285001 -3.967948 2.459456 ESP Fit Center 2004 is at -3.502409 -3.591386 2.459456 ESP Fit Center 2005 is at -3.937225 -3.591386 2.459456 ESP Fit Center 2006 is at -4.154633 -3.967948 2.459456 ESP Fit Center 2007 is at -3.937225 -4.344509 2.459456 ESP Fit Center 2008 is at -3.502409 -4.344509 2.459456 ESP Fit Center 2009 is at -2.879817 -3.967948 2.291623 ESP Fit Center 2010 is at -2.992356 -3.547948 2.291623 ESP Fit Center 2011 is at -3.299817 -3.240486 2.291623 ESP Fit Center 2012 is at -3.719817 -3.127948 2.291623 ESP Fit Center 2013 is at -4.139817 -3.240486 2.291623 ESP Fit Center 2014 is at -4.447279 -3.547948 2.291623 ESP Fit Center 2015 is at -4.559817 -3.967948 2.291623 ESP Fit Center 2016 is at -4.447279 -4.387948 2.291623 ESP Fit Center 2017 is at -4.139817 -4.695409 2.291623 ESP Fit Center 2018 is at -3.719817 -4.807948 2.291623 ESP Fit Center 2019 is at -3.299817 -4.695409 2.291623 ESP Fit Center 2020 is at -2.992356 -4.387948 2.291623 ESP Fit Center 2021 is at -2.531878 -3.967948 2.024640 ESP Fit Center 2022 is at -2.612097 -3.538815 2.024640 ESP Fit Center 2023 is at -2.841920 -3.167638 2.024640 ESP Fit Center 2024 is at -3.190307 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ESP Fit Center 2188 is at 4.904146 -0.472317 2.859392 ESP Fit Center 2189 is at 4.607965 -0.768498 2.859392 ESP Fit Center 2190 is at 4.499555 -1.173089 2.859392 ESP Fit Center 2191 is at 4.607965 -1.577680 2.859392 ESP Fit Center 2192 is at 4.904146 -1.873861 2.859392 ESP Fit Center 2193 is at 5.308737 -1.982270 2.859392 ESP Fit Center 2194 is at 5.713327 -1.873861 2.859392 ESP Fit Center 2195 is at 6.009508 -1.577680 2.859392 ESP Fit Center 2196 is at 6.487945 -1.173089 2.675141 ESP Fit Center 2197 is at 6.408315 -0.747110 2.675141 ESP Fit Center 2198 is at 6.180182 -0.378662 2.675141 ESP Fit Center 2199 is at 5.834355 -0.117505 2.675141 ESP Fit Center 2200 is at 5.417540 0.001089 2.675141 ESP Fit Center 2201 is at 4.986031 -0.038896 2.675141 ESP Fit Center 2202 is at 4.598105 -0.232061 2.675141 ESP Fit Center 2203 is at 4.306154 -0.552316 2.675141 ESP Fit Center 2204 is at 4.149607 -0.956410 2.675141 ESP Fit Center 2205 is at 4.149607 -1.389768 2.675141 ESP Fit Center 2206 is at 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Fit Center 2225 is at 4.320501 -2.313574 2.426034 ESP Fit Center 2226 is at 4.681843 -2.545795 2.426034 ESP Fit Center 2227 is at 5.093972 -2.666807 2.426034 ESP Fit Center 2228 is at 5.523501 -2.666807 2.426034 ESP Fit Center 2229 is at 5.935630 -2.545795 2.426034 ESP Fit Center 2230 is at 6.296973 -2.313574 2.426034 ESP Fit Center 2231 is at 6.578254 -1.988958 2.426034 ESP Fit Center 2232 is at 6.678086 -0.024068 2.120556 ESP Fit Center 2233 is at 6.376193 0.260753 2.120556 ESP Fit Center 2234 is at 4.082040 0.127134 2.120556 ESP Fit Center 2235 is at 3.533265 -1.380612 2.120556 ESP Fit Center 2236 is at 3.628981 -1.784470 2.120556 ESP Fit Center 2237 is at 3.815253 -2.155368 2.120556 ESP Fit Center 2238 is at 4.082040 -2.473312 2.120556 ESP Fit Center 2239 is at 4.414957 -2.721160 2.120556 ESP Fit Center 2240 is at 4.796059 -2.885551 2.120556 ESP Fit Center 2241 is at 5.204799 -2.957623 2.120556 ESP Fit Center 2242 is at 5.619143 -2.933491 2.120556 ESP Fit Center 2243 is at 6.016752 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Center 2262 is at 5.308737 -3.327578 0.157649 ESP Fit Center 2263 is at 5.729057 -3.286181 0.157649 ESP Fit Center 2264 is at 6.133224 -3.163578 0.157649 ESP Fit Center 2265 is at 5.518334 -3.167270 -0.227800 ESP Fit Center 2266 is at 5.928367 -3.080115 -0.227800 ESP Fit Center 2267 is at 5.619143 -2.933491 -0.579247 ESP Fit Center 2268 is at 6.016752 -2.814454 -0.579247 ESP Fit Center 2269 is at 5.523501 -2.666807 -0.884726 ESP Fit Center 2270 is at 5.935630 -2.545795 -0.884726 ESP Fit Center 2271 is at 1.177126 -1.476664 2.297517 ESP Fit Center 2272 is at 1.593882 -1.476664 2.261055 ESP Fit Center 2273 is at 1.385504 -1.115743 2.261055 ESP Fit Center 2274 is at 0.968749 -1.115743 2.261055 ESP Fit Center 2275 is at 0.760371 -1.476664 2.261055 ESP Fit Center 2276 is at 0.968749 -1.837585 2.261055 ESP Fit Center 2277 is at 1.385504 -1.837585 2.261055 ESP Fit Center 2278 is at 1.888002 -1.066239 2.152779 ESP Fit Center 2279 is at 1.587551 -0.765788 2.152779 ESP Fit Center 2280 is at 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1.736024 ESP Fit Center 2299 is at 1.886864 -2.846396 1.736024 ESP Fit Center 2300 is at -0.358923 -2.486940 1.440207 ESP Fit Center 2301 is at -0.084533 -2.813945 1.440207 ESP Fit Center 2302 is at 0.257873 -3.068857 1.440207 ESP Fit Center 2303 is at 0.649837 -3.237934 1.440207 ESP Fit Center 2304 is at 1.070227 -3.312060 1.440207 ESP Fit Center 2305 is at 1.496380 -3.287239 1.440207 ESP Fit Center 2306 is at -0.399923 -2.830516 1.097517 ESP Fit Center 2307 is at -0.095112 -3.120260 1.097517 ESP Fit Center 2308 is at 0.261784 -3.342715 1.097517 ESP Fit Center 2309 is at 0.656155 -3.488774 1.097517 ESP Fit Center 2310 is at 1.071854 -3.552457 1.097517 ESP Fit Center 2311 is at 1.491863 -3.531156 1.097517 ESP Fit Center 2312 is at -0.299756 -3.181077 0.718365 ESP Fit Center 2313 is at 0.049495 -3.429778 0.718365 ESP Fit Center 2314 is at 0.439502 -3.607888 0.718365 ESP Fit Center 2315 is at 0.856169 -3.708971 0.718365 ESP Fit Center 2316 is at 1.284436 -3.729371 0.718365 ESP Fit Center 2317 is at -0.456227 -3.185017 0.314272 ESP Fit Center 2318 is at -0.124940 -3.449210 0.314272 ESP Fit Center 2319 is at 0.248197 -3.650003 0.314272 ESP Fit Center 2320 is at 0.651190 -3.780943 0.314272 ESP Fit Center 2321 is at 1.071087 -3.837822 0.314272 ESP Fit Center 2322 is at -0.365564 -3.315170 -0.102483 ESP Fit Center 2323 is at -0.022874 -3.555125 -0.102483 ESP Fit Center 2324 is at 0.356278 -3.731926 -0.102483 ESP Fit Center 2325 is at 0.760371 -3.840202 -0.102483 ESP Fit Center 2326 is at 1.177126 -3.876664 -0.102483 ESP Fit Center 2327 is at -0.456227 -3.185017 -0.519239 ESP Fit Center 2328 is at -0.124940 -3.449210 -0.519239 ESP Fit Center 2329 is at 0.248197 -3.650003 -0.519239 ESP Fit Center 2330 is at 0.651190 -3.780943 -0.519239 ESP Fit Center 2331 is at 1.071087 -3.837822 -0.519239 ESP Fit Center 2332 is at -0.595629 -2.870774 -0.923332 ESP Fit Center 2333 is at -0.299756 -3.181077 -0.923332 ESP Fit Center 2334 is at 0.049495 -3.429778 -0.923332 ESP Fit Center 2335 is at 0.439502 -3.607888 -0.923332 ESP Fit Center 2336 is at 0.856169 -3.708971 -0.923332 ESP Fit Center 2337 is at 1.284436 -3.729371 -0.923332 ESP Fit Center 2338 is at -0.399923 -2.830516 -1.302483 ESP Fit Center 2339 is at -0.095112 -3.120260 -1.302483 ESP Fit Center 2340 is at 0.261784 -3.342715 -1.302483 ESP Fit Center 2341 is at 0.656155 -3.488774 -1.302483 ESP Fit Center 2342 is at 1.071854 -3.552457 -1.302483 ESP Fit Center 2343 is at 1.491863 -3.531156 -1.302483 ESP Fit Center 2344 is at -0.358923 -2.486940 -1.645173 ESP Fit Center 2345 is at -0.084533 -2.813945 -1.645173 ESP Fit Center 2346 is at 0.257873 -3.068857 -1.645173 ESP Fit Center 2347 is at 0.649837 -3.237934 -1.645173 ESP Fit Center 2348 is at 1.070227 -3.312060 -1.645173 ESP Fit Center 2349 is at 1.496380 -3.287239 -1.645173 ESP Fit Center 2350 is at -0.237846 -2.091273 -1.940990 ESP Fit Center 2351 is at -0.019556 -2.450237 -1.940990 ESP Fit Center 2352 is at 0.287487 -2.736995 -1.940990 ESP Fit Center 2353 is at 0.660511 -2.930280 -1.940990 ESP Fit Center 2354 is at 1.071850 -3.015758 -1.940990 ESP Fit Center 2355 is at 1.490996 -2.987087 -1.940990 ESP Fit Center 2356 is at 1.777126 -0.437433 -2.180944 ESP Fit Center 2357 is at -0.022874 -1.476664 -2.180944 ESP Fit Center 2358 is at 0.049495 -1.887088 -2.180944 ESP Fit Center 2359 is at 0.257873 -2.248009 -2.180944 ESP Fit Center 2360 is at 0.577126 -2.515894 -2.180944 ESP Fit Center 2361 is at 0.968749 -2.658433 -2.180944 ESP Fit Center 2362 is at 1.385504 -2.658433 -2.180944 ESP Fit Center 2363 is at 1.777126 -2.515894 -2.180944 ESP Fit Center 2364 is at 1.587551 -0.765788 -2.357745 ESP Fit Center 2365 is at 1.177126 -0.655815 -2.357745 ESP Fit Center 2366 is at 0.356278 -1.476664 -2.357745 ESP Fit Center 2367 is at 0.466251 -1.887088 -2.357745 ESP Fit Center 2368 is at 0.766702 -2.187539 -2.357745 ESP Fit Center 2369 is at 1.177126 -2.297512 -2.357745 ESP Fit Center 2370 is at 1.587551 -2.187539 -2.357745 ESP Fit Center 2371 is at 1.593882 -1.476664 -2.466022 ESP Fit Center 2372 is at 1.385504 -1.115743 -2.466022 ESP Fit Center 2373 is at 0.968749 -1.115743 -2.466022 ESP Fit Center 2374 is at 0.760371 -1.476664 -2.466022 ESP Fit Center 2375 is at 0.968749 -1.837585 -2.466022 ESP Fit Center 2376 is at 1.385504 -1.837585 -2.466022 ESP Fit Center 2377 is at 1.177126 -1.476664 -2.502483 ESP Fit Center 2378 is at 1.169309 0.892955 2.342296 ESP Fit Center 2379 is at 1.586064 0.892955 2.305835 ESP Fit Center 2380 is at 1.377686 1.253876 2.305835 ESP Fit Center 2381 is at 0.960931 1.253876 2.305835 ESP Fit Center 2382 is at 0.752553 0.892955 2.305835 ESP Fit Center 2383 is at 0.960931 0.532034 2.305835 ESP Fit Center 2384 is at 1.377686 0.532034 2.305835 ESP Fit Center 2385 is at 1.579733 1.603831 2.197558 ESP Fit Center 2386 is at 1.169309 1.713804 2.197558 ESP Fit Center 2387 is at 0.758884 1.603831 2.197558 ESP Fit Center 2388 is at 0.458433 1.303379 2.197558 ESP Fit Center 2389 is at 0.348460 0.892955 2.197558 ESP Fit Center 2390 is at 0.458433 0.482531 2.197558 ESP Fit Center 2391 is at 1.579733 0.182080 2.197558 ESP Fit Center 2392 is at 1.880184 0.482531 2.197558 ESP Fit Center 2393 is at 1.769309 1.932186 2.020757 ESP Fit Center 2394 is at 1.377686 2.074725 2.020757 ESP Fit Center 2395 is at -0.030691 0.892955 2.020757 ESP Fit Center 2396 is at 1.769309 -0.146275 2.020757 ESP Fit Center 2397 is at 1.377686 2.074725 -2.136165 ESP Fit Center 2398 is at 0.041677 1.303379 -2.136165 ESP Fit Center 2399 is at -0.030691 0.892955 -2.136165 ESP Fit Center 2400 is at 1.769309 -0.146275 -2.136165 ESP Fit Center 2401 is at 1.579733 1.603831 -2.312966 ESP Fit Center 2402 is at 1.169309 1.713804 -2.312966 ESP Fit Center 2403 is at 0.758884 1.603831 -2.312966 ESP Fit Center 2404 is at 0.458433 1.303379 -2.312966 ESP Fit Center 2405 is at 0.348460 0.892955 -2.312966 ESP Fit Center 2406 is at 0.458433 0.482531 -2.312966 ESP Fit Center 2407 is at 1.579733 0.182080 -2.312966 ESP Fit Center 2408 is at 1.586064 0.892955 -2.421243 ESP Fit Center 2409 is at 1.377686 1.253876 -2.421243 ESP Fit Center 2410 is at 0.960931 1.253876 -2.421243 ESP Fit Center 2411 is at 0.752553 0.892955 -2.421243 ESP Fit Center 2412 is at 0.960931 0.532034 -2.421243 ESP Fit Center 2413 is at 1.377686 0.532034 -2.421243 ESP Fit Center 2414 is at 1.169309 0.892955 -2.457704 ESP Fit Center 2415 is at 2.505539 0.945744 2.316307 ESP Fit Center 2416 is at 2.922295 0.945744 2.279846 ESP Fit Center 2417 is at 2.713917 1.306665 2.279846 ESP Fit Center 2418 is at 2.297161 1.306665 2.279846 ESP Fit Center 2419 is at 2.088783 0.945744 2.279846 ESP Fit Center 2420 is at 2.297161 0.584824 2.279846 ESP Fit Center 2421 is at 2.713917 0.584824 2.279846 ESP Fit Center 2422 is at 3.326387 0.945744 2.171569 ESP Fit Center 2423 is at 3.216415 1.356169 2.171569 ESP Fit Center 2424 is at 2.915963 1.656620 2.171569 ESP Fit Center 2425 is at 2.505539 1.766593 2.171569 ESP Fit Center 2426 is at 2.095115 1.656620 2.171569 ESP Fit Center 2427 is at 2.095115 0.234869 2.171569 ESP Fit Center 2428 is at 2.505539 0.124896 2.171569 ESP Fit Center 2429 is at 3.216415 0.535320 2.171569 ESP Fit Center 2430 is at 3.424792 1.717090 1.994768 ESP Fit Center 2431 is at 3.105539 1.984975 1.994768 ESP Fit Center 2432 is at 2.713917 2.127514 1.994768 ESP Fit Center 2433 is at 2.297161 2.127514 1.994768 ESP Fit Center 2434 is at 1.905539 1.984975 1.994768 ESP Fit Center 2435 is at 2.819409 2.456168 1.754814 ESP Fit Center 2436 is at 2.400262 2.484838 1.754814 ESP Fit Center 2437 is at 1.988924 2.399361 1.754814 ESP Fit Center 2438 is at 1.978249 2.707015 1.458997 ESP Fit Center 2439 is at 1.978249 2.707015 -1.626383 ESP Fit Center 2440 is at 2.819409 2.456168 -1.922200 ESP Fit Center 2441 is at 2.400262 2.484838 -1.922200 ESP Fit Center 2442 is at 1.988924 2.399361 -1.922200 ESP Fit Center 2443 is at 3.705539 0.945744 -2.162154 ESP Fit Center 2444 is at 3.633170 1.356169 -2.162154 ESP Fit Center 2445 is at 3.424792 1.717090 -2.162154 ESP Fit Center 2446 is at 3.105539 1.984975 -2.162154 ESP Fit Center 2447 is at 2.713917 2.127514 -2.162154 ESP Fit Center 2448 is at 2.297161 2.127514 -2.162154 ESP Fit Center 2449 is at 1.905539 1.984975 -2.162154 ESP Fit Center 2450 is at 1.905539 -0.093486 -2.162154 ESP Fit Center 2451 is at 3.326387 0.945744 -2.338955 ESP Fit Center 2452 is at 3.216415 1.356169 -2.338955 ESP Fit Center 2453 is at 2.915963 1.656620 -2.338955 ESP Fit Center 2454 is at 2.505539 1.766593 -2.338955 ESP Fit Center 2455 is at 2.095115 1.656620 -2.338955 ESP Fit Center 2456 is at 1.794664 1.356169 -2.338955 ESP Fit Center 2457 is at 2.095115 0.234869 -2.338955 ESP Fit Center 2458 is at 2.922295 0.945744 -2.447231 ESP Fit Center 2459 is at 2.713917 1.306665 -2.447231 ESP Fit Center 2460 is at 2.297161 1.306665 -2.447231 ESP Fit Center 2461 is at 2.088783 0.945744 -2.447231 ESP Fit Center 2462 is at 2.297161 0.584824 -2.447231 ESP Fit Center 2463 is at 2.713917 0.584824 -2.447231 ESP Fit Center 2464 is at 2.505539 0.945744 -2.483693 ESP Fit Center 2465 is at 3.267471 -0.261700 2.275526 ESP Fit Center 2466 is at 3.684227 -0.261700 2.239064 ESP Fit Center 2467 is at 3.475849 0.099221 2.239064 ESP Fit Center 2468 is at 3.059094 0.099221 2.239064 ESP Fit Center 2469 is at 2.850716 -0.261700 2.239064 ESP Fit Center 2470 is at 3.059094 -0.622621 2.239064 ESP Fit Center 2471 is at 3.475849 -0.622621 2.239064 ESP Fit Center 2472 is at 3.978347 0.148724 2.130788 ESP Fit Center 2473 is at 3.677896 0.449176 2.130788 ESP Fit Center 2474 is at 2.446623 -0.261700 2.130788 ESP Fit Center 2475 is at 2.556596 -0.672124 2.130788 ESP Fit Center 2476 is at 3.267471 -1.082548 2.130788 ESP Fit Center 2477 is at 2.067471 -0.261700 1.953987 ESP Fit Center 2478 is at 2.067471 -0.261700 -2.202935 ESP Fit Center 2479 is at 3.677896 0.449176 -2.379737 ESP Fit Center 2480 is at 3.267471 0.559148 -2.379737 ESP Fit Center 2481 is at 2.556596 0.148724 -2.379737 ESP Fit Center 2482 is at 2.446623 -0.261700 -2.379737 ESP Fit Center 2483 is at 3.475849 0.099221 -2.488013 ESP Fit Center 2484 is at 3.059094 0.099221 -2.488013 ESP Fit Center 2485 is at 2.850716 -0.261700 -2.488013 ESP Fit Center 2486 is at 3.059094 -0.622621 -2.488013 ESP Fit Center 2487 is at 3.475849 -0.622621 -2.488013 ESP Fit Center 2488 is at 3.267471 -0.261700 -2.524474 ESP Fit Center 2489 is at 2.588242 -1.481403 2.259839 ESP Fit Center 2490 is at 3.004998 -1.481403 2.223378 ESP Fit Center 2491 is at 2.796620 -1.120482 2.223378 ESP Fit Center 2492 is at 2.379865 -1.120482 2.223378 ESP Fit Center 2493 is at 2.171487 -1.481403 2.223378 ESP Fit Center 2494 is at 2.379865 -1.842324 2.223378 ESP Fit Center 2495 is at 2.796620 -1.842324 2.223378 ESP Fit Center 2496 is at 3.409091 -1.481403 2.115101 ESP Fit Center 2497 is at 2.177818 -0.770528 2.115101 ESP Fit Center 2498 is at 2.177818 -2.192279 2.115101 ESP Fit Center 2499 is at 2.588242 -2.302251 2.115101 ESP Fit Center 2500 is at 2.998667 -2.192279 2.115101 ESP Fit Center 2501 is at 3.299118 -1.891827 2.115101 ESP Fit Center 2502 is at 1.988242 -0.442173 1.938300 ESP Fit Center 2503 is at 1.988242 -2.520634 1.938300 ESP Fit Center 2504 is at 2.379865 -2.663172 1.938300 ESP Fit Center 2505 is at 2.071627 -2.935020 1.698346 ESP Fit Center 2506 is at 1.988242 -0.442173 -2.218622 ESP Fit Center 2507 is at 1.988242 -2.520634 -2.218622 ESP Fit Center 2508 is at 3.409091 -1.481403 -2.395423 ESP Fit Center 2509 is at 3.299118 -1.070979 -2.395423 ESP Fit Center 2510 is at 2.588242 -0.660555 -2.395423 ESP Fit Center 2511 is at 2.177818 -0.770528 -2.395423 ESP Fit Center 2512 is at 1.877367 -1.070979 -2.395423 ESP Fit Center 2513 is at 1.877367 -1.891827 -2.395423 ESP Fit Center 2514 is at 2.177818 -2.192279 -2.395423 ESP Fit Center 2515 is at 2.588242 -2.302251 -2.395423 ESP Fit Center 2516 is at 3.299118 -1.891827 -2.395423 ESP Fit Center 2517 is at 3.004998 -1.481403 -2.503699 ESP Fit Center 2518 is at 2.796620 -1.120482 -2.503699 ESP Fit Center 2519 is at 2.379865 -1.120482 -2.503699 ESP Fit Center 2520 is at 2.171487 -1.481403 -2.503699 ESP Fit Center 2521 is at 2.379865 -1.842324 -2.503699 ESP Fit Center 2522 is at 2.796620 -1.842324 -2.503699 ESP Fit Center 2523 is at 2.588242 -1.481403 -2.540161 ESP Fit Center 2524 is at 6.887437 -0.680840 -1.210290 ESP Fit Center 2525 is at 5.481091 -2.530856 -1.210290 ESP Fit Center 2526 is at 5.866781 -2.377183 -1.210290 ESP Fit Center 2527 is at 6.210419 -2.144191 -1.210290 ESP Fit Center 2528 is at 6.495936 -1.842774 -1.210290 ESP Fit Center 2529 is at 6.842548 -1.093583 -1.210290 ESP Fit Center 2530 is at 6.839299 -0.680840 -1.637530 ESP Fit Center 2531 is at 6.792367 -0.264311 -1.637530 ESP Fit Center 2532 is at 4.967437 -2.552701 -1.637530 ESP Fit Center 2533 is at 5.383965 -2.505770 -1.637530 ESP Fit Center 2534 is at 5.779607 -2.367329 -1.637530 ESP Fit Center 2535 is at 6.134524 -2.144320 -1.637530 ESP Fit Center 2536 is at 6.430917 -1.847926 -1.637530 ESP Fit Center 2537 is at 6.653926 -1.493010 -1.637530 ESP Fit Center 2538 is at 6.792367 -1.097368 -1.637530 ESP Fit Center 2539 is at 6.697297 -0.680840 -2.043347 ESP Fit Center 2540 is at 6.647031 -0.266857 -2.043347 ESP Fit Center 2541 is at 6.499152 0.123066 -2.043347 ESP Fit Center 2542 is at 4.758925 -2.398087 -2.043347 ESP Fit Center 2543 is at 5.175949 -2.398087 -2.043347 ESP Fit Center 2544 is at 5.580854 -2.298287 -2.043347 ESP Fit Center 2545 is at 5.950110 -2.104487 -2.043347 ESP Fit Center 2546 is at 6.262256 -1.827949 -2.043347 ESP Fit Center 2547 is at 6.499152 -1.484746 -2.043347 ESP Fit Center 2548 is at 6.647031 -1.094823 -2.043347 ESP Fit Center 2549 is at 6.468553 -0.680840 -2.407390 ESP Fit Center 2550 is at 6.407748 -0.257926 -2.407390 ESP Fit Center 2551 is at 6.230257 0.130725 -2.407390 ESP Fit Center 2552 is at 5.950459 0.453628 -2.407390 ESP Fit Center 2553 is at 4.343851 0.684624 -2.407390 ESP Fit Center 2554 is at 3.984415 0.453628 -2.407390 ESP Fit Center 2555 is at 3.527126 -1.103753 -2.407390 ESP Fit Center 2556 is at 3.704617 -1.492405 -2.407390 ESP Fit Center 2557 is at 3.984415 -1.815308 -2.407390 ESP Fit Center 2558 is at 4.343851 -2.046303 -2.407390 ESP Fit Center 2559 is at 4.753806 -2.166677 -2.407390 ESP Fit Center 2560 is at 5.181068 -2.166677 -2.407390 ESP Fit Center 2561 is at 5.591023 -2.046303 -2.407390 ESP Fit Center 2562 is at 5.950459 -1.815308 -2.407390 ESP Fit Center 2563 is at 6.230257 -1.492405 -2.407390 ESP Fit Center 2564 is at 6.407748 -1.103753 -2.407390 ESP Fit Center 2565 is at 6.164537 -0.680840 -2.711406 ESP Fit Center 2566 is at 6.092343 -0.271407 -2.711406 ESP Fit Center 2567 is at 5.884469 0.088641 -2.711406 ESP Fit Center 2568 is at 5.565987 0.355880 -2.711406 ESP Fit Center 2569 is at 5.175311 0.498074 -2.711406 ESP Fit Center 2570 is at 4.759563 0.498074 -2.711406 ESP Fit Center 2571 is at 4.368887 0.355880 -2.711406 ESP Fit Center 2572 is at 4.050405 0.088641 -2.711406 ESP Fit Center 2573 is at 3.842531 -0.271407 -2.711406 ESP Fit Center 2574 is at 3.770337 -0.680840 -2.711406 ESP Fit Center 2575 is at 3.842531 -1.090272 -2.711406 ESP Fit Center 2576 is at 4.050405 -1.450321 -2.711406 ESP Fit Center 2577 is at 4.368887 -1.717559 -2.711406 ESP Fit Center 2578 is at 4.759563 -1.859754 -2.711406 ESP Fit Center 2579 is at 5.175311 -1.859754 -2.711406 ESP Fit Center 2580 is at 5.565987 -1.717559 -2.711406 ESP Fit Center 2581 is at 5.884469 -1.450321 -2.711406 ESP Fit Center 2582 is at 6.092343 -1.090272 -2.711406 ESP Fit Center 2583 is at 5.800494 -0.680840 -2.940150 ESP Fit Center 2584 is at 5.688885 -0.264311 -2.940150 ESP Fit Center 2585 is at 5.383965 0.040608 -2.940150 ESP Fit Center 2586 is at 4.967437 0.152217 -2.940150 ESP Fit Center 2587 is at 4.550909 0.040608 -2.940150 ESP Fit Center 2588 is at 4.245989 -0.264311 -2.940150 ESP Fit Center 2589 is at 4.134380 -0.680840 -2.940150 ESP Fit Center 2590 is at 4.245989 -1.097368 -2.940150 ESP Fit Center 2591 is at 4.550909 -1.402288 -2.940150 ESP Fit Center 2592 is at 4.967437 -1.513897 -2.940150 ESP Fit Center 2593 is at 5.383965 -1.402288 -2.940150 ESP Fit Center 2594 is at 5.688885 -1.097368 -2.940150 ESP Fit Center 2595 is at 5.394677 -0.680840 -3.082151 ESP Fit Center 2596 is at 5.181057 -0.310839 -3.082151 ESP Fit Center 2597 is at 4.753817 -0.310839 -3.082151 ESP Fit Center 2598 is at 4.540197 -0.680840 -3.082151 ESP Fit Center 2599 is at 4.753817 -1.050841 -3.082151 ESP Fit Center 2600 is at 5.181057 -1.050841 -3.082151 ESP Fit Center 2601 is at 4.967437 -0.680840 -3.130290 ESP Fit Center 2602 is at 7.302357 1.034599 1.534868 ESP Fit Center 2603 is at 7.190748 1.451127 1.534868 ESP Fit Center 2604 is at 7.190748 0.618070 1.534868 ESP Fit Center 2605 is at 7.666400 1.034599 1.306124 ESP Fit Center 2606 is at 7.594206 1.444031 1.306124 ESP Fit Center 2607 is at 7.386332 1.804080 1.306124 ESP Fit Center 2608 is at 7.386332 0.265117 1.306124 ESP Fit Center 2609 is at 7.594206 0.625166 1.306124 ESP Fit Center 2610 is at 7.970416 1.034599 1.002108 ESP Fit Center 2611 is at 7.909610 1.457512 1.002108 ESP Fit Center 2612 is at 7.732119 1.846163 1.002108 ESP Fit Center 2613 is at 7.452322 2.169067 1.002108 ESP Fit Center 2614 is at 7.732119 0.223034 1.002108 ESP Fit Center 2615 is at 7.909610 0.611685 1.002108 ESP Fit Center 2616 is at 8.199160 1.034599 0.638064 ESP Fit Center 2617 is at 8.148893 1.448581 0.638064 ESP Fit Center 2618 is at 8.001015 1.838505 0.638064 ESP Fit Center 2619 is at 7.764119 2.181708 0.638064 ESP Fit Center 2620 is at 7.451972 2.458246 0.638064 ESP Fit Center 2621 is at 8.001015 0.230692 0.638064 ESP Fit Center 2622 is at 8.148893 0.620616 0.638064 ESP Fit Center 2623 is at 8.341161 1.034599 0.232248 ESP Fit Center 2624 is at 8.294230 1.451127 0.232248 ESP Fit Center 2625 is at 8.155789 1.846769 0.232248 ESP Fit Center 2626 is at 7.932780 2.201685 0.232248 ESP Fit Center 2627 is at 7.636386 2.498079 0.232248 ESP Fit Center 2628 is at 7.281470 2.721088 0.232248 ESP Fit Center 2629 is at 7.932780 -0.132488 0.232248 ESP Fit Center 2630 is at 8.155789 0.222428 0.232248 ESP Fit Center 2631 is at 8.294230 0.618070 0.232248 ESP Fit Center 2632 is at 8.389300 1.034599 -0.194993 ESP Fit Center 2633 is at 8.344411 1.447342 -0.194993 ESP Fit Center 2634 is at 8.211845 1.840786 -0.194993 ESP Fit Center 2635 is at 7.997798 2.196533 -0.194993 ESP Fit Center 2636 is at 7.712281 2.497950 -0.194993 ESP Fit Center 2637 is at 7.368644 2.730942 -0.194993 ESP Fit Center 2638 is at 7.997798 -0.127336 -0.194993 ESP Fit Center 2639 is at 8.211845 0.228411 -0.194993 ESP Fit Center 2640 is at 8.344411 0.621855 -0.194993 ESP Fit Center 2641 is at 8.341161 1.034599 -0.622233 ESP Fit Center 2642 is at 8.294230 1.451127 -0.622233 ESP Fit Center 2643 is at 8.155789 1.846769 -0.622233 ESP Fit Center 2644 is at 7.932780 2.201685 -0.622233 ESP Fit Center 2645 is at 7.636386 2.498079 -0.622233 ESP Fit Center 2646 is at 7.281470 2.721088 -0.622233 ESP Fit Center 2647 is at 7.636386 -0.428882 -0.622233 ESP Fit Center 2648 is at 7.932780 -0.132488 -0.622233 ESP Fit Center 2649 is at 8.155789 0.222428 -0.622233 ESP Fit Center 2650 is at 8.294230 0.618070 -0.622233 ESP Fit Center 2651 is at 8.199160 1.034599 -1.028049 ESP Fit Center 2652 is at 8.148893 1.448581 -1.028049 ESP Fit Center 2653 is at 8.001015 1.838505 -1.028049 ESP Fit Center 2654 is at 7.764119 2.181708 -1.028049 ESP Fit Center 2655 is at 7.451972 2.458246 -1.028049 ESP Fit Center 2656 is at 7.082717 2.652046 -1.028049 ESP Fit Center 2657 is at 7.082717 -0.582849 -1.028049 ESP Fit Center 2658 is at 7.451972 -0.389049 -1.028049 ESP Fit Center 2659 is at 7.764119 -0.112511 -1.028049 ESP Fit Center 2660 is at 8.001015 0.230692 -1.028049 ESP Fit Center 2661 is at 8.148893 0.620616 -1.028049 ESP Fit Center 2662 is at 7.970416 1.034599 -1.392093 ESP Fit Center 2663 is at 7.909610 1.457512 -1.392093 ESP Fit Center 2664 is at 7.732119 1.846163 -1.392093 ESP Fit Center 2665 is at 7.452322 2.169067 -1.392093 ESP Fit Center 2666 is at 7.092886 2.400062 -1.392093 ESP Fit Center 2667 is at 7.092886 -0.330865 -1.392093 ESP Fit Center 2668 is at 7.452322 -0.099870 -1.392093 ESP Fit Center 2669 is at 7.732119 0.223034 -1.392093 ESP Fit Center 2670 is at 7.909610 0.611685 -1.392093 ESP Fit Center 2671 is at 7.666400 1.034599 -1.696109 ESP Fit Center 2672 is at 7.594206 1.444031 -1.696109 ESP Fit Center 2673 is at 7.386332 1.804080 -1.696109 ESP Fit Center 2674 is at 7.067850 2.071318 -1.696109 ESP Fit Center 2675 is at 7.067850 -0.002121 -1.696109 ESP Fit Center 2676 is at 7.386332 0.265117 -1.696109 ESP Fit Center 2677 is at 7.594206 0.625166 -1.696109 ESP Fit Center 2678 is at 7.302357 1.034599 -1.924853 ESP Fit Center 2679 is at 7.190748 1.451127 -1.924853 ESP Fit Center 2680 is at 6.885828 1.756047 -1.924853 ESP Fit Center 2681 is at 6.885828 0.313150 -1.924853 ESP Fit Center 2682 is at 7.190748 0.618070 -1.924853 ESP Fit Center 2683 is at 6.896540 1.034599 -2.066854 ESP Fit Center 2684 is at 6.682920 0.664598 -2.066854 ESP Fit Center 2685 is at 5.192101 3.519172 -0.016345 ESP Fit Center 2686 is at 4.775077 3.519172 -0.016345 ESP Fit Center 2687 is at 4.370172 3.419371 -0.016345 ESP Fit Center 2688 is at 5.795759 3.488413 -0.422162 ESP Fit Center 2689 is at 5.400117 3.626854 -0.422162 ESP Fit Center 2690 is at 4.983589 3.673786 -0.422162 ESP Fit Center 2691 is at 4.567061 3.626854 -0.422162 ESP Fit Center 2692 is at 4.171419 3.488413 -0.422162 ESP Fit Center 2693 is at 6.226571 3.265275 -0.849402 ESP Fit Center 2694 is at 5.882933 3.498267 -0.849402 ESP Fit Center 2695 is at 5.497244 3.651940 -0.849402 ESP Fit Center 2696 is at 5.087536 3.719108 -0.849402 ESP Fit Center 2697 is at 4.672968 3.696631 -0.849402 ESP Fit Center 2698 is at 4.272924 3.585559 -0.849402 ESP Fit Center 2699 is at 3.906110 3.391087 -0.849402 ESP Fit Center 2700 is at 6.447069 2.969011 -1.276642 ESP Fit Center 2701 is at 6.150676 3.265404 -1.276642 ESP Fit Center 2702 is at 5.795759 3.488413 -1.276642 ESP Fit Center 2703 is at 5.400117 3.626854 -1.276642 ESP Fit Center 2704 is at 4.983589 3.673786 -1.276642 ESP Fit Center 2705 is at 4.567061 3.626854 -1.276642 ESP Fit Center 2706 is at 4.171419 3.488413 -1.276642 ESP Fit Center 2707 is at 3.816502 3.265404 -1.276642 ESP Fit Center 2708 is at 6.515304 2.605830 -1.682459 ESP Fit Center 2709 is at 6.278408 2.949033 -1.682459 ESP Fit Center 2710 is at 5.966262 3.225571 -1.682459 ESP Fit Center 2711 is at 5.597006 3.419371 -1.682459 ESP Fit Center 2712 is at 5.192101 3.519172 -1.682459 ESP Fit Center 2713 is at 4.775077 3.519172 -1.682459 ESP Fit Center 2714 is at 4.370172 3.419371 -1.682459 ESP Fit Center 2715 is at 4.000916 3.225571 -1.682459 ESP Fit Center 2716 is at 3.688770 2.949033 -1.682459 ESP Fit Center 2717 is at 6.423900 2.224837 -2.046502 ESP Fit Center 2718 is at 6.246409 2.613489 -2.046502 ESP Fit Center 2719 is at 5.966611 2.936392 -2.046502 ESP Fit Center 2720 is at 5.607175 3.167387 -2.046502 ESP Fit Center 2721 is at 5.197220 3.287761 -2.046502 ESP Fit Center 2722 is at 4.769958 3.287761 -2.046502 ESP Fit Center 2723 is at 4.360003 3.167387 -2.046502 ESP Fit Center 2724 is at 4.000567 2.936392 -2.046502 ESP Fit Center 2725 is at 3.720770 2.613489 -2.046502 ESP Fit Center 2726 is at 3.543278 2.224837 -2.046502 ESP Fit Center 2727 is at 6.180690 1.801924 -2.350518 ESP Fit Center 2728 is at 6.108496 2.211356 -2.350518 ESP Fit Center 2729 is at 5.900621 2.571405 -2.350518 ESP Fit Center 2730 is at 5.582139 2.838643 -2.350518 ESP Fit Center 2731 is at 5.191463 2.980838 -2.350518 ESP Fit Center 2732 is at 4.775715 2.980838 -2.350518 ESP Fit Center 2733 is at 4.385039 2.838643 -2.350518 ESP Fit Center 2734 is at 4.066557 2.571405 -2.350518 ESP Fit Center 2735 is at 3.858683 2.211356 -2.350518 ESP Fit Center 2736 is at 3.786489 1.801924 -2.350518 ESP Fit Center 2737 is at 3.858683 1.392491 -2.350518 ESP Fit Center 2738 is at 4.066557 1.032443 -2.350518 ESP Fit Center 2739 is at 6.108496 1.392491 -2.350518 ESP Fit Center 2740 is at 5.816646 1.801924 -2.579262 ESP Fit Center 2741 is at 5.705037 2.218452 -2.579262 ESP Fit Center 2742 is at 5.400117 2.523372 -2.579262 ESP Fit Center 2743 is at 4.983589 2.634981 -2.579262 ESP Fit Center 2744 is at 4.567061 2.523372 -2.579262 ESP Fit Center 2745 is at 4.262141 2.218452 -2.579262 ESP Fit Center 2746 is at 4.150532 1.801924 -2.579262 ESP Fit Center 2747 is at 4.262141 1.385396 -2.579262 ESP Fit Center 2748 is at 4.567061 1.080476 -2.579262 ESP Fit Center 2749 is at 4.983589 0.968867 -2.579262 ESP Fit Center 2750 is at 5.400117 1.080476 -2.579262 ESP Fit Center 2751 is at 5.705037 1.385396 -2.579262 ESP Fit Center 2752 is at 5.410829 1.801924 -2.721264 ESP Fit Center 2753 is at 5.197209 2.171925 -2.721264 ESP Fit Center 2754 is at 4.769969 2.171925 -2.721264 ESP Fit Center 2755 is at 4.556349 1.801924 -2.721264 ESP Fit Center 2756 is at 4.769969 1.431923 -2.721264 ESP Fit Center 2757 is at 5.197209 1.431923 -2.721264 ESP Fit Center 2758 is at 4.983589 1.801924 -2.769402 ESP Fit Center 2759 is at 5.150952 1.530204 2.840651 ESP Fit Center 2760 is at 5.578192 1.530204 2.792513 ESP Fit Center 2761 is at 5.364572 1.900205 2.792513 ESP Fit Center 2762 is at 4.937332 1.900205 2.792513 ESP Fit Center 2763 is at 4.723712 1.530204 2.792513 ESP Fit Center 2764 is at 4.937332 1.160203 2.792513 ESP Fit Center 2765 is at 5.364572 1.160203 2.792513 ESP Fit Center 2766 is at 5.984009 1.530204 2.650511 ESP Fit Center 2767 is at 5.872400 1.946732 2.650511 ESP Fit Center 2768 is at 5.567481 2.251652 2.650511 ESP Fit Center 2769 is at 5.150952 2.363261 2.650511 ESP Fit Center 2770 is at 4.734424 2.251652 2.650511 ESP Fit Center 2771 is at 4.429504 1.946732 2.650511 ESP Fit Center 2772 is at 4.317895 1.530204 2.650511 ESP Fit Center 2773 is at 4.429504 1.113675 2.650511 ESP Fit Center 2774 is at 4.734424 0.808755 2.650511 ESP Fit Center 2775 is at 5.150952 0.697147 2.650511 ESP Fit Center 2776 is at 5.567481 0.808755 2.650511 ESP Fit Center 2777 is at 5.872400 1.113675 2.650511 ESP Fit Center 2778 is at 6.348053 1.530204 2.421767 ESP Fit Center 2779 is at 6.275859 1.939636 2.421767 ESP Fit Center 2780 is at 6.067984 2.299685 2.421767 ESP Fit Center 2781 is at 5.749502 2.566923 2.421767 ESP Fit Center 2782 is at 5.358826 2.709118 2.421767 ESP Fit Center 2783 is at 4.943078 2.709118 2.421767 ESP Fit Center 2784 is at 4.552402 2.566923 2.421767 ESP Fit Center 2785 is at 4.233920 2.299685 2.421767 ESP Fit Center 2786 is at 4.026046 1.939636 2.421767 ESP Fit Center 2787 is at 3.953852 1.530204 2.421767 ESP Fit Center 2788 is at 4.026046 1.120771 2.421767 ESP Fit Center 2789 is at 4.233920 0.760723 2.421767 ESP Fit Center 2790 is at 4.552402 0.493484 2.421767 ESP Fit Center 2791 is at 4.943078 0.351290 2.421767 ESP Fit Center 2792 is at 5.358826 0.351290 2.421767 ESP Fit Center 2793 is at 5.749502 0.493484 2.421767 ESP Fit Center 2794 is at 6.067984 0.760723 2.421767 ESP Fit Center 2795 is at 6.275859 1.120771 2.421767 ESP Fit Center 2796 is at 6.652069 1.530204 2.117751 ESP Fit Center 2797 is at 6.591263 1.953117 2.117751 ESP Fit Center 2798 is at 6.413772 2.341769 2.117751 ESP Fit Center 2799 is at 6.133974 2.664672 2.117751 ESP Fit Center 2800 is at 5.774538 2.895667 2.117751 ESP Fit Center 2801 is at 5.364583 3.016041 2.117751 ESP Fit Center 2802 is at 4.937321 3.016041 2.117751 ESP Fit Center 2803 is at 4.527366 2.895667 2.117751 ESP Fit Center 2804 is at 4.167930 2.664672 2.117751 ESP Fit Center 2805 is at 3.888133 2.341769 2.117751 ESP Fit Center 2806 is at 3.710641 1.953117 2.117751 ESP Fit Center 2807 is at 3.649836 1.530204 2.117751 ESP Fit Center 2808 is at 3.710641 1.107290 2.117751 ESP Fit Center 2809 is at 3.888133 0.718639 2.117751 ESP Fit Center 2810 is at 4.167930 0.395736 2.117751 ESP Fit Center 2811 is at 6.413772 0.718639 2.117751 ESP Fit Center 2812 is at 6.591263 1.107290 2.117751 ESP Fit Center 2813 is at 6.880812 1.530204 1.753708 ESP Fit Center 2814 is at 6.830546 1.944186 1.753708 ESP Fit Center 2815 is at 6.682667 2.334110 1.753708 ESP Fit Center 2816 is at 6.445771 2.677313 1.753708 ESP Fit Center 2817 is at 6.133625 2.953851 1.753708 ESP Fit Center 2818 is at 5.764369 3.147651 1.753708 ESP Fit Center 2819 is at 5.359464 3.247451 1.753708 ESP Fit Center 2820 is at 4.942441 3.247451 1.753708 ESP Fit Center 2821 is at 4.537535 3.147651 1.753708 ESP Fit Center 2822 is at 4.168280 2.953851 1.753708 ESP Fit Center 2823 is at 3.856133 2.677313 1.753708 ESP Fit Center 2824 is at 3.619237 2.334110 1.753708 ESP Fit Center 2825 is at 6.614432 2.697290 1.347891 ESP Fit Center 2826 is at 6.318039 2.993684 1.347891 ESP Fit Center 2827 is at 5.963122 3.216693 1.347891 ESP Fit Center 2828 is at 5.567481 3.355134 1.347891 ESP Fit Center 2829 is at 5.150952 3.402065 1.347891 ESP Fit Center 2830 is at 4.734424 3.355134 1.347891 ESP Fit Center 2831 is at 4.338782 3.216693 1.347891 ESP Fit Center 2832 is at 3.983866 2.993684 1.347891 ESP Fit Center 2833 is at 6.050296 3.226547 0.920651 ESP Fit Center 2834 is at 5.664607 3.380220 0.920651 ESP Fit Center 2835 is at 5.254899 3.447388 0.920651 ESP Fit Center 2836 is at 4.840331 3.424911 0.920651 ESP Fit Center 2837 is at 4.440287 3.313839 0.920651 ESP Fit Center 2838 is at 4.073473 3.119367 0.920651 ESP Fit Center 2839 is at 4.338782 3.216693 0.493411 ESP Fit Center 2840 is at 6.730807 -1.241674 2.521532 ESP Fit Center 2841 is at 7.136624 -1.241674 2.379531 ESP Fit Center 2842 is at 7.025015 -0.825146 2.379531 ESP Fit Center 2843 is at 6.720095 -1.963123 2.379531 ESP Fit Center 2844 is at 7.025015 -1.658203 2.379531 ESP Fit Center 2845 is at 7.500667 -1.241674 2.150787 ESP Fit Center 2846 is at 7.428473 -0.832242 2.150787 ESP Fit Center 2847 is at 7.220599 -0.472193 2.150787 ESP Fit Center 2848 is at 6.902117 -0.204955 2.150787 ESP Fit Center 2849 is at 6.902117 -2.278394 2.150787 ESP Fit Center 2850 is at 7.220599 -2.011156 2.150787 ESP Fit Center 2851 is at 7.428473 -1.651107 2.150787 ESP Fit Center 2852 is at 7.804683 -1.241674 1.846771 ESP Fit Center 2853 is at 7.743877 -0.818761 1.846771 ESP Fit Center 2854 is at 7.566386 -0.430109 1.846771 ESP Fit Center 2855 is at 7.286589 -0.107206 1.846771 ESP Fit Center 2856 is at 6.927153 0.123789 1.846771 ESP Fit Center 2857 is at 6.517198 -2.727511 1.846771 ESP Fit Center 2858 is at 6.927153 -2.607138 1.846771 ESP Fit Center 2859 is at 7.286589 -2.376142 1.846771 ESP Fit Center 2860 is at 7.566386 -2.053239 1.846771 ESP Fit Center 2861 is at 7.743877 -1.664588 1.846771 ESP Fit Center 2862 is at 8.033427 -1.241674 1.482727 ESP Fit Center 2863 is at 7.983160 -0.827692 1.482727 ESP Fit Center 2864 is at 7.835282 -0.437768 1.482727 ESP Fit Center 2865 is at 7.598386 -0.094565 1.482727 ESP Fit Center 2866 is at 7.286239 0.181973 1.482727 ESP Fit Center 2867 is at 6.512078 -2.958922 1.482727 ESP Fit Center 2868 is at 6.916984 -2.859122 1.482727 ESP Fit Center 2869 is at 7.286239 -2.665321 1.482727 ESP Fit Center 2870 is at 7.598386 -2.388784 1.482727 ESP Fit Center 2871 is at 7.835282 -2.045580 1.482727 ESP Fit Center 2872 is at 7.983160 -1.655657 1.482727 ESP Fit Center 2873 is at 8.175428 -1.241674 1.076911 ESP Fit Center 2874 is at 8.128497 -0.825146 1.076911 ESP Fit Center 2875 is at 7.990056 -0.429504 1.076911 ESP Fit Center 2876 is at 7.767047 -0.074588 1.076911 ESP Fit Center 2877 is at 6.720095 -3.066604 1.076911 ESP Fit Center 2878 is at 7.115737 -2.928163 1.076911 ESP Fit Center 2879 is at 7.470653 -2.705155 1.076911 ESP Fit Center 2880 is at 7.767047 -2.408761 1.076911 ESP Fit Center 2881 is at 7.990056 -2.053845 1.076911 ESP Fit Center 2882 is at 8.128497 -1.658203 1.076911 ESP Fit Center 2883 is at 8.223567 -1.241674 0.649670 ESP Fit Center 2884 is at 8.178678 -0.828931 0.649670 ESP Fit Center 2885 is at 8.046112 -0.435487 0.649670 ESP Fit Center 2886 is at 7.832065 -0.079740 0.649670 ESP Fit Center 2887 is at 6.407513 -3.158858 0.649670 ESP Fit Center 2888 is at 6.817221 -3.091690 0.649670 ESP Fit Center 2889 is at 7.202911 -2.938017 0.649670 ESP Fit Center 2890 is at 7.546548 -2.705025 0.649670 ESP Fit Center 2891 is at 7.832065 -2.403609 0.649670 ESP Fit Center 2892 is at 8.046112 -2.047861 0.649670 ESP Fit Center 2893 is at 8.178678 -1.654417 0.649670 ESP Fit Center 2894 is at 8.175428 -1.241674 0.222430 ESP Fit Center 2895 is at 8.128497 -0.825146 0.222430 ESP Fit Center 2896 is at 7.990056 -0.429504 0.222430 ESP Fit Center 2897 is at 6.303567 -3.113536 0.222430 ESP Fit Center 2898 is at 6.720095 -3.066604 0.222430 ESP Fit Center 2899 is at 7.115737 -2.928163 0.222430 ESP Fit Center 2900 is at 7.470653 -2.705155 0.222430 ESP Fit Center 2901 is at 7.767047 -2.408761 0.222430 ESP Fit Center 2902 is at 7.990056 -2.053845 0.222430 ESP Fit Center 2903 is at 8.128497 -1.658203 0.222430 ESP Fit Center 2904 is at 8.033427 -1.241674 -0.183386 ESP Fit Center 2905 is at 7.983160 -0.827692 -0.183386 ESP Fit Center 2906 is at 7.835282 -0.437768 -0.183386 ESP Fit Center 2907 is at 6.512078 -2.958922 -0.183386 ESP Fit Center 2908 is at 6.916984 -2.859122 -0.183386 ESP Fit Center 2909 is at 7.286239 -2.665321 -0.183386 ESP Fit Center 2910 is at 7.598386 -2.388784 -0.183386 ESP Fit Center 2911 is at 7.835282 -2.045580 -0.183386 ESP Fit Center 2912 is at 7.983160 -1.655657 -0.183386 ESP Fit Center 2913 is at 7.804683 -1.241674 -0.547430 ESP Fit Center 2914 is at 7.743877 -0.818761 -0.547430 ESP Fit Center 2915 is at 6.517198 -2.727511 -0.547430 ESP Fit Center 2916 is at 6.927153 -2.607138 -0.547430 ESP Fit Center 2917 is at 7.286589 -2.376142 -0.547430 ESP Fit Center 2918 is at 7.566386 -2.053239 -0.547430 ESP Fit Center 2919 is at 7.743877 -1.664588 -0.547430 ESP Fit Center 2920 is at 7.500667 -1.241674 -0.851446 ESP Fit Center 2921 is at 7.428473 -0.832242 -0.851446 ESP Fit Center 2922 is at 6.511441 -2.420588 -0.851446 ESP Fit Center 2923 is at 6.902117 -2.278394 -0.851446 ESP Fit Center 2924 is at 7.220599 -2.011156 -0.851446 ESP Fit Center 2925 is at 7.428473 -1.651107 -0.851446 ESP Fit Center 2926 is at 7.136624 -1.241674 -1.080190 ESP Fit Center 2927 is at 7.025015 -0.825146 -1.080190 ESP Fit Center 2928 is at 6.303567 -2.074731 -1.080190 ESP Fit Center 2929 is at 6.720095 -1.963123 -1.080190 ESP Fit Center 2930 is at 7.025015 -1.658203 -1.080190 ESP Fit Center 2931 is at 0.504202 -0.383319 2.338157 ESP Fit Center 2932 is at 0.920957 -0.383319 2.301695 ESP Fit Center 2933 is at 0.712579 -0.022398 2.301695 ESP Fit Center 2934 is at 0.295824 -0.022398 2.301695 ESP Fit Center 2935 is at 0.087446 -0.383319 2.301695 ESP Fit Center 2936 is at 0.295824 -0.744239 2.301695 ESP Fit Center 2937 is at 0.712579 -0.744239 2.301695 ESP Fit Center 2938 is at 1.325050 -0.383319 2.193419 ESP Fit Center 2939 is at 1.215077 0.027106 2.193419 ESP Fit Center 2940 is at 0.093777 0.327557 2.193419 ESP Fit Center 2941 is at 0.093777 -1.094194 2.193419 ESP Fit Center 2942 is at 0.504202 -1.204167 2.193419 ESP Fit Center 2943 is at 1.704202 -0.383319 2.016618 ESP Fit Center 2944 is at -0.095798 0.655912 2.016618 ESP Fit Center 2945 is at -0.095798 -1.422549 2.016618 ESP Fit Center 2946 is at -0.095798 0.655912 -2.140304 ESP Fit Center 2947 is at -0.095798 -1.422549 -2.140304 ESP Fit Center 2948 is at 1.325050 -0.383319 -2.317106 ESP Fit Center 2949 is at 1.215077 0.027106 -2.317106 ESP Fit Center 2950 is at 0.093777 0.327557 -2.317106 ESP Fit Center 2951 is at -0.206674 0.027106 -2.317106 ESP Fit Center 2952 is at -0.206674 -0.793743 -2.317106 ESP Fit Center 2953 is at 0.093777 -1.094194 -2.317106 ESP Fit Center 2954 is at 0.920957 -0.383319 -2.425382 ESP Fit Center 2955 is at 0.712579 -0.022398 -2.425382 ESP Fit Center 2956 is at 0.295824 -0.022398 -2.425382 ESP Fit Center 2957 is at 0.087446 -0.383319 -2.425382 ESP Fit Center 2958 is at 0.295824 -0.744239 -2.425382 ESP Fit Center 2959 is at 0.712579 -0.744239 -2.425382 ESP Fit Center 2960 is at 0.504202 -0.383319 -2.461843 ESP Fit Center 2961 is at 3.213505 -2.562590 2.033559 ESP Fit Center 2962 is at 3.625103 -2.562590 1.995418 ESP Fit Center 2963 is at 3.419304 -2.206134 1.995418 ESP Fit Center 2964 is at 2.801906 -2.562590 1.995418 ESP Fit Center 2965 is at 3.007705 -2.919045 1.995418 ESP Fit Center 2966 is at 3.419304 -2.919045 1.995418 ESP Fit Center 2967 is at 2.512733 -2.967180 1.882297 ESP Fit Center 2968 is at 2.808914 -3.263361 1.882297 ESP Fit Center 2969 is at 3.213505 -3.371771 1.882297 ESP Fit Center 2970 is at 3.618095 -3.263361 1.882297 ESP Fit Center 2971 is at 3.914276 -2.967180 1.882297 ESP Fit Center 2972 is at 2.210922 -3.183363 1.698045 ESP Fit Center 2973 is at 2.502873 -3.503618 1.698045 ESP Fit Center 2974 is at 2.890799 -3.696782 1.698045 ESP Fit Center 2975 is at 3.322308 -3.736767 1.698045 ESP Fit Center 2976 is at 3.739123 -3.618173 1.698045 ESP Fit Center 2977 is at 4.084950 -3.357017 1.698045 ESP Fit Center 2978 is at 4.313083 -2.988569 1.698045 ESP Fit Center 2979 is at 1.943987 -3.378459 1.448939 ESP Fit Center 2980 is at 2.225268 -3.703075 1.448939 ESP Fit Center 2981 is at 2.586611 -3.935295 1.448939 ESP Fit Center 2982 is at 2.998740 -4.056308 1.448939 ESP Fit Center 2983 is at 3.428269 -4.056308 1.448939 ESP Fit Center 2984 is at 3.840398 -3.935295 1.448939 ESP Fit Center 2985 is at 4.201741 -3.703075 1.448939 ESP Fit Center 2986 is at 4.483022 -3.378459 1.448939 ESP Fit Center 2987 is at 1.720021 -3.544869 1.143460 ESP Fit Center 2988 is at 1.986807 -3.862813 1.143460 ESP Fit Center 2989 is at 2.319725 -4.110661 1.143460 ESP Fit Center 2990 is at 2.700827 -4.275052 1.143460 ESP Fit Center 2991 is at 3.109567 -4.347124 1.143460 ESP Fit Center 2992 is at 3.523911 -4.322991 1.143460 ESP Fit Center 2993 is at 3.921520 -4.203955 1.143460 ESP Fit Center 2994 is at 4.280961 -3.996432 1.143460 ESP Fit Center 2995 is at 4.582854 -3.711610 1.143460 ESP Fit Center 2996 is at 4.810925 -3.364844 1.143460 ESP Fit Center 2997 is at 1.591291 -3.741196 0.792013 ESP Fit Center 2998 is at 1.871787 -4.052718 0.792013 ESP Fit Center 2999 is at 2.210922 -4.299114 0.792013 ESP Fit Center 3000 is at 2.593874 -4.469616 0.792013 ESP Fit Center 3001 is at 3.003908 -4.556771 0.792013 ESP Fit Center 3002 is at 3.423101 -4.556771 0.792013 ESP Fit Center 3003 is at 3.833135 -4.469616 0.792013 ESP Fit Center 3004 is at 4.216087 -4.299114 0.792013 ESP Fit Center 3005 is at 4.555222 -4.052718 0.792013 ESP Fit Center 3006 is at 4.835718 -3.741196 0.792013 ESP Fit Center 3007 is at 1.690050 -4.086044 0.406564 ESP Fit Center 3008 is at 2.016534 -4.353982 0.406564 ESP Fit Center 3009 is at 2.389017 -4.553078 0.406564 ESP Fit Center 3010 is at 2.793185 -4.675681 0.406564 ESP Fit Center 3011 is at 3.213505 -4.717079 0.406564 ESP Fit Center 3012 is at 3.633825 -4.675681 0.406564 ESP Fit Center 3013 is at 4.037992 -4.553078 0.406564 ESP Fit Center 3014 is at 4.410475 -4.353982 0.406564 ESP Fit Center 3015 is at 4.736959 -4.086044 0.406564 ESP Fit Center 3016 is at 5.004897 -3.759560 0.406564 ESP Fit Center 3017 is at 5.203993 -3.387077 0.406564 ESP Fit Center 3018 is at 1.460257 -3.941359 0.000240 ESP Fit Center 3019 is at 1.752874 -4.248247 0.000240 ESP Fit Center 3020 is at 2.098282 -4.494211 0.000240 ESP Fit Center 3021 is at 2.483998 -4.670361 0.000240 ESP Fit Center 3022 is at 2.896079 -4.770331 0.000240 ESP Fit Center 3023 is at 3.319633 -4.790508 0.000240 ESP Fit Center 3024 is at 3.739352 -4.730161 0.000240 ESP Fit Center 3025 is at 4.140065 -4.591473 0.000240 ESP Fit Center 3026 is at 4.507289 -4.379456 0.000240 ESP Fit Center 3027 is at 4.827753 -4.101773 0.000240 ESP Fit Center 3028 is at 5.089874 -3.768459 0.000240 ESP Fit Center 3029 is at 5.284178 -3.391562 0.000240 ESP Fit Center 3030 is at 1.460257 -3.941359 -0.413122 ESP Fit Center 3031 is at 1.752874 -4.248247 -0.413122 ESP Fit Center 3032 is at 2.098282 -4.494211 -0.413122 ESP Fit Center 3033 is at 2.483998 -4.670361 -0.413122 ESP Fit Center 3034 is at 2.896079 -4.770331 -0.413122 ESP Fit Center 3035 is at 3.319633 -4.790508 -0.413122 ESP Fit Center 3036 is at 3.739352 -4.730161 -0.413122 ESP Fit Center 3037 is at 4.140065 -4.591473 -0.413122 ESP Fit Center 3038 is at 4.507289 -4.379456 -0.413122 ESP Fit Center 3039 is at 4.827753 -4.101773 -0.413122 ESP Fit Center 3040 is at 5.089874 -3.768459 -0.413122 ESP Fit Center 3041 is at 5.284178 -3.391562 -0.413122 ESP Fit Center 3042 is at 1.422112 -3.759560 -0.819446 ESP Fit Center 3043 is at 1.690050 -4.086044 -0.819446 ESP Fit Center 3044 is at 2.016534 -4.353982 -0.819446 ESP Fit Center 3045 is at 2.389017 -4.553078 -0.819446 ESP Fit Center 3046 is at 2.793185 -4.675681 -0.819446 ESP Fit Center 3047 is at 3.213505 -4.717079 -0.819446 ESP Fit Center 3048 is at 3.633825 -4.675681 -0.819446 ESP Fit Center 3049 is at 4.037992 -4.553078 -0.819446 ESP Fit Center 3050 is at 4.410475 -4.353982 -0.819446 ESP Fit Center 3051 is at 4.736959 -4.086044 -0.819446 ESP Fit Center 3052 is at 5.004897 -3.759560 -0.819446 ESP Fit Center 3053 is at 5.203993 -3.387077 -0.819446 ESP Fit Center 3054 is at 5.326596 -2.982910 -0.819446 ESP Fit Center 3055 is at 1.591291 -3.741196 -1.204895 ESP Fit Center 3056 is at 1.871787 -4.052718 -1.204895 ESP Fit Center 3057 is at 2.210922 -4.299114 -1.204895 ESP Fit Center 3058 is at 2.593874 -4.469616 -1.204895 ESP Fit Center 3059 is at 3.003908 -4.556771 -1.204895 ESP Fit Center 3060 is at 3.423101 -4.556771 -1.204895 ESP Fit Center 3061 is at 3.833135 -4.469616 -1.204895 ESP Fit Center 3062 is at 4.216087 -4.299114 -1.204895 ESP Fit Center 3063 is at 4.555222 -4.052718 -1.204895 ESP Fit Center 3064 is at 4.835718 -3.741196 -1.204895 ESP Fit Center 3065 is at 5.045315 -3.378164 -1.204895 ESP Fit Center 3066 is at 5.174853 -2.979487 -1.204895 ESP Fit Center 3067 is at 1.720021 -3.544869 -1.556343 ESP Fit Center 3068 is at 1.986807 -3.862813 -1.556343 ESP Fit Center 3069 is at 2.319725 -4.110661 -1.556343 ESP Fit Center 3070 is at 2.700827 -4.275052 -1.556343 ESP Fit Center 3071 is at 3.109567 -4.347124 -1.556343 ESP Fit Center 3072 is at 3.523911 -4.322991 -1.556343 ESP Fit Center 3073 is at 3.921520 -4.203955 -1.556343 ESP Fit Center 3074 is at 4.280961 -3.996432 -1.556343 ESP Fit Center 3075 is at 4.582854 -3.711610 -1.556343 ESP Fit Center 3076 is at 4.810925 -3.364844 -1.556343 ESP Fit Center 3077 is at 4.952879 -2.974829 -1.556343 ESP Fit Center 3078 is at 4.722583 -2.562590 -1.861821 ESP Fit Center 3079 is at 1.943987 -3.378459 -1.861821 ESP Fit Center 3080 is at 2.225268 -3.703075 -1.861821 ESP Fit Center 3081 is at 2.586611 -3.935295 -1.861821 ESP Fit Center 3082 is at 2.998740 -4.056308 -1.861821 ESP Fit Center 3083 is at 3.428269 -4.056308 -1.861821 ESP Fit Center 3084 is at 3.840398 -3.935295 -1.861821 ESP Fit Center 3085 is at 4.201741 -3.703075 -1.861821 ESP Fit Center 3086 is at 4.483022 -3.378459 -1.861821 ESP Fit Center 3087 is at 4.661455 -2.987746 -1.861821 ESP Fit Center 3088 is at 4.392713 -2.562590 -2.110928 ESP Fit Center 3089 is at 2.054375 -2.779268 -2.110928 ESP Fit Center 3090 is at 2.210922 -3.183363 -2.110928 ESP Fit Center 3091 is at 2.502873 -3.503618 -2.110928 ESP Fit Center 3092 is at 2.890799 -3.696782 -2.110928 ESP Fit Center 3093 is at 3.322308 -3.736767 -2.110928 ESP Fit Center 3094 is at 3.739123 -3.618173 -2.110928 ESP Fit Center 3095 is at 4.084950 -3.357017 -2.110928 ESP Fit Center 3096 is at 4.313083 -2.988569 -2.110928 ESP Fit Center 3097 is at 4.022686 -2.562590 -2.295179 ESP Fit Center 3098 is at 3.914276 -2.157999 -2.295179 ESP Fit Center 3099 is at 3.618095 -1.861818 -2.295179 ESP Fit Center 3100 is at 2.404323 -2.562590 -2.295179 ESP Fit Center 3101 is at 2.512733 -2.967180 -2.295179 ESP Fit Center 3102 is at 2.808914 -3.263361 -2.295179 ESP Fit Center 3103 is at 3.213505 -3.371771 -2.295179 ESP Fit Center 3104 is at 3.618095 -3.263361 -2.295179 ESP Fit Center 3105 is at 3.914276 -2.967180 -2.295179 ESP Fit Center 3106 is at 3.625103 -2.562590 -2.408301 ESP Fit Center 3107 is at 3.419304 -2.206134 -2.408301 ESP Fit Center 3108 is at 3.007705 -2.206134 -2.408301 ESP Fit Center 3109 is at 2.801906 -2.562590 -2.408301 ESP Fit Center 3110 is at 3.007705 -2.919045 -2.408301 ESP Fit Center 3111 is at 3.419304 -2.919045 -2.408301 ESP Fit Center 3112 is at 3.213505 -2.562590 -2.446441 ESP Fit Center 3113 is at -0.899559 -0.417453 2.369859 ESP Fit Center 3114 is at -0.482804 -0.417453 2.333397 ESP Fit Center 3115 is at -0.691181 -0.056532 2.333397 ESP Fit Center 3116 is at -1.107937 -0.056532 2.333397 ESP Fit Center 3117 is at -1.316315 -0.417453 2.333397 ESP Fit Center 3118 is at -1.107937 -0.778374 2.333397 ESP Fit Center 3119 is at -0.691181 -0.778374 2.333397 ESP Fit Center 3120 is at -0.188684 -0.007029 2.225121 ESP Fit Center 3121 is at -0.489135 0.293422 2.225121 ESP Fit Center 3122 is at -1.720408 -0.417453 2.225121 ESP Fit Center 3123 is at -1.610435 -0.827877 2.225121 ESP Fit Center 3124 is at -1.309983 -1.128329 2.225121 ESP Fit Center 3125 is at -0.899559 -1.238301 2.225121 ESP Fit Center 3126 is at -0.489135 -1.128329 2.225121 ESP Fit Center 3127 is at -0.188684 -0.827877 2.225121 ESP Fit Center 3128 is at -0.299559 0.621777 2.048320 ESP Fit Center 3129 is at -1.107937 -1.599222 2.048320 ESP Fit Center 3130 is at -0.691181 -1.599222 2.048320 ESP Fit Center 3131 is at -0.299559 -1.456684 2.048320 ESP Fit Center 3132 is at -1.004836 -1.956547 1.808366 ESP Fit Center 3133 is at -0.585690 -1.927877 1.808366 ESP Fit Center 3134 is at -0.580306 -2.228029 1.512549 ESP Fit Center 3135 is at -0.580306 -2.228029 -1.572831 ESP Fit Center 3136 is at -1.004836 -1.956547 -1.868648 ESP Fit Center 3137 is at -0.585690 -1.927877 -1.868648 ESP Fit Center 3138 is at -0.299559 0.621777 -2.108602 ESP Fit Center 3139 is at -2.099559 -0.417453 -2.108602 ESP Fit Center 3140 is at -1.499559 -1.456684 -2.108602 ESP Fit Center 3141 is at -1.107937 -1.599222 -2.108602 ESP Fit Center 3142 is at -0.691181 -1.599222 -2.108602 ESP Fit Center 3143 is at -0.299559 -1.456684 -2.108602 ESP Fit Center 3144 is at -0.489135 0.293422 -2.285403 ESP Fit Center 3145 is at -0.899559 0.403395 -2.285403 ESP Fit Center 3146 is 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2.775672 3.068777 1.417237 ESP Fit Center 3165 is at 2.384996 2.926582 1.417237 ESP Fit Center 3166 is at 3.607133 3.255327 1.113221 ESP Fit Center 3167 is at 3.197177 3.375700 1.113221 ESP Fit Center 3168 is at 2.769915 3.375700 1.113221 ESP Fit Center 3169 is at 2.359960 3.255327 1.113221 ESP Fit Center 3170 is at 3.966219 3.313510 0.749177 ESP Fit Center 3171 is at 3.596963 3.507311 0.749177 ESP Fit Center 3172 is at 3.192058 3.607111 0.749177 ESP Fit Center 3173 is at 2.775035 3.607111 0.749177 ESP Fit Center 3174 is at 2.370129 3.507311 0.749177 ESP Fit Center 3175 is at 4.150633 3.353343 0.343361 ESP Fit Center 3176 is at 3.795717 3.576352 0.343361 ESP Fit Center 3177 is at 3.400075 3.714793 0.343361 ESP Fit Center 3178 is at 2.983546 3.761725 0.343361 ESP Fit Center 3179 is at 2.567018 3.714793 0.343361 ESP Fit Center 3180 is at 2.171376 3.576352 0.343361 ESP Fit Center 3181 is at 3.882890 3.586206 -0.083880 ESP Fit Center 3182 is at 3.497201 3.739879 -0.083880 ESP Fit Center 3183 is at 3.087493 3.807047 -0.083880 ESP Fit Center 3184 is at 2.672925 3.784570 -0.083880 ESP Fit Center 3185 is at 2.272881 3.673498 -0.083880 ESP Fit Center 3186 is at 3.795717 3.576352 -0.511120 ESP Fit Center 3187 is at 3.400075 3.714793 -0.511120 ESP Fit Center 3188 is at 2.983546 3.761725 -0.511120 ESP Fit Center 3189 is at 2.567018 3.714793 -0.511120 ESP Fit Center 3190 is at 2.171376 3.576352 -0.511120 ESP Fit Center 3191 is at 3.596963 3.507311 -0.916936 ESP Fit Center 3192 is at 3.192058 3.607111 -0.916936 ESP Fit Center 3193 is at 2.775035 3.607111 -0.916936 ESP Fit Center 3194 is at 2.370129 3.507311 -0.916936 ESP Fit Center 3195 is at 3.607133 3.255327 -1.280980 ESP Fit Center 3196 is at 3.197177 3.375700 -1.280980 ESP Fit Center 3197 is at 2.769915 3.375700 -1.280980 ESP Fit Center 3198 is at 2.359960 3.255327 -1.280980 ESP Fit Center 3199 is at 3.582096 2.926582 -1.584996 ESP Fit Center 3200 is at 3.191421 3.068777 -1.584996 ESP Fit Center 3201 is at 2.775672 3.068777 -1.584996 ESP Fit Center 3202 is at 2.384996 2.926582 -1.584996 ESP Fit Center 3203 is at 3.400075 2.611311 -1.813740 ESP Fit Center 3204 is at 2.983546 2.722920 -1.813740 ESP Fit Center 3205 is at 2.567018 2.611311 -1.813740 ESP Fit Center 3206 is at 0.438639 2.050740 2.207249 ESP Fit Center 3207 is at 0.850238 2.050740 2.169108 ESP Fit Center 3208 is at 0.644438 2.407195 2.169108 ESP Fit Center 3209 is at 0.232839 2.407195 2.169108 ESP Fit Center 3210 is at 0.232839 1.694285 2.169108 ESP Fit Center 3211 is at 0.644438 1.694285 2.169108 ESP Fit Center 3212 is at 1.247820 2.050740 2.055986 ESP Fit Center 3213 is at 1.139410 2.455331 2.055986 ESP Fit Center 3214 is at 0.843230 2.751511 2.055986 ESP Fit Center 3215 is at 0.438639 2.859921 2.055986 ESP Fit Center 3216 is at 1.538218 2.476719 1.871735 ESP Fit Center 3217 is at 1.310084 2.845167 1.871735 ESP Fit Center 3218 is at 0.964257 3.106324 1.871735 ESP Fit Center 3219 is at 0.547442 3.224918 1.871735 ESP Fit Center 3220 is at 0.115933 3.184932 1.871735 ESP Fit Center 3221 is at 1.708156 2.866609 1.622629 ESP Fit Center 3222 is at 1.426875 3.191225 1.622629 ESP Fit Center 3223 is at 1.065533 3.423446 1.622629 ESP Fit Center 3224 is at 0.653403 3.544458 1.622629 ESP Fit Center 3225 is at 2.036060 2.852995 1.317150 ESP Fit Center 3226 is at 1.807988 3.199760 1.317150 ESP Fit Center 3227 is at 1.506095 3.484582 1.317150 ESP Fit Center 3228 is at 1.146655 3.692105 1.317150 ESP Fit Center 3229 is at 0.749045 3.811141 1.317150 ESP Fit Center 3230 is at 2.060852 3.229347 0.965703 ESP Fit Center 3231 is at 1.780357 3.540868 0.965703 ESP Fit Center 3232 is at 1.441222 3.787264 0.965703 ESP Fit Center 3233 is at 1.058269 3.957766 0.965703 ESP Fit Center 3234 is at 1.962093 3.574194 0.580254 ESP Fit Center 3235 is at 1.635609 3.842132 0.580254 ESP Fit Center 3236 is at 1.263126 4.041229 0.580254 ESP Fit Center 3237 is at 2.052888 3.589923 0.173930 ESP Fit Center 3238 is at 1.732424 3.867606 0.173930 ESP Fit Center 3239 is at 1.365199 4.079624 0.173930 ESP Fit Center 3240 is at 2.052888 3.589923 -0.239432 ESP Fit Center 3241 is at 1.732424 3.867606 -0.239432 ESP Fit Center 3242 is at 1.365199 4.079624 -0.239432 ESP Fit Center 3243 is at 1.962093 3.574194 -0.645756 ESP Fit Center 3244 is at 1.635609 3.842132 -0.645756 ESP Fit Center 3245 is at 1.263126 4.041229 -0.645756 ESP Fit Center 3246 is at 1.780357 3.540868 -1.031205 ESP Fit Center 3247 is at 1.441222 3.787264 -1.031205 ESP Fit Center 3248 is at 1.058269 3.957766 -1.031205 ESP Fit Center 3249 is at 1.807988 3.199760 -1.382653 ESP Fit Center 3250 is at 1.506095 3.484582 -1.382653 ESP Fit Center 3251 is at 1.146655 3.692105 -1.382653 ESP Fit Center 3252 is at 0.749045 3.811141 -1.382653 ESP Fit Center 3253 is at 1.708156 2.866609 -1.688131 ESP Fit Center 3254 is at 1.426875 3.191225 -1.688131 ESP Fit Center 3255 is at 1.065533 3.423446 -1.688131 ESP Fit Center 3256 is at 0.653403 3.544458 -1.688131 ESP Fit Center 3257 is at 0.223875 3.544458 -1.688131 ESP Fit Center 3258 is at 1.538218 2.476719 -1.937238 ESP Fit Center 3259 is at 1.310084 2.845167 -1.937238 ESP Fit Center 3260 is at 0.964257 3.106324 -1.937238 ESP Fit Center 3261 is at 0.547442 3.224918 -1.937238 ESP Fit Center 3262 is at 0.115933 3.184932 -1.937238 ESP Fit Center 3263 is at 1.139410 2.455331 -2.121489 ESP Fit Center 3264 is at 0.843230 2.751511 -2.121489 ESP Fit Center 3265 is at 0.438639 2.859921 -2.121489 ESP Fit Center 3266 is at 0.034048 2.751511 -2.121489 ESP Fit Center 3267 is at 0.850238 2.050740 -2.234611 ESP Fit Center 3268 is at 0.644438 2.407195 -2.234611 ESP Fit Center 3269 is at 0.232839 2.407195 -2.234611 ESP Fit Center 3270 is at 0.027040 2.050740 -2.234611 ESP Fit Center 3271 is at 0.232839 1.694285 -2.234611 ESP Fit Center 3272 is at 0.438639 2.050740 -2.272751 ESP Fit Center 3273 is at -1.119845 -2.458616 1.467480 ESP Fit Center 3274 is at -0.729169 -2.316421 1.467480 ESP Fit Center 3275 is at -1.114088 -2.765539 1.163464 ESP Fit Center 3276 is at -0.704133 -2.645165 1.163464 ESP Fit Center 3277 is at -1.536231 -2.996949 0.799420 ESP Fit Center 3278 is at -1.119208 -2.996949 0.799420 ESP Fit Center 3279 is at -0.714302 -2.897149 0.799420 ESP Fit Center 3280 is at -1.744248 -3.104632 0.393604 ESP Fit Center 3281 is at -1.327719 -3.151563 0.393604 ESP Fit Center 3282 is at -0.911191 -3.104632 0.393604 ESP Fit Center 3283 is at -1.638341 -3.174409 -0.033637 ESP Fit Center 3284 is at -1.223773 -3.196886 -0.033637 ESP Fit Center 3285 is at -0.814065 -3.129718 -0.033637 ESP Fit Center 3286 is at -1.744248 -3.104632 -0.460877 ESP Fit Center 3287 is at -1.327719 -3.151563 -0.460877 ESP Fit Center 3288 is at -0.911191 -3.104632 -0.460877 ESP Fit Center 3289 is at -1.536231 -2.996949 -0.866693 ESP Fit Center 3290 is at -1.119208 -2.996949 -0.866693 ESP Fit Center 3291 is at -0.714302 -2.897149 -0.866693 ESP Fit Center 3292 is at -1.114088 -2.765539 -1.230737 ESP Fit Center 3293 is at -0.704133 -2.645165 -1.230737 ESP Fit Center 3294 is at -1.119845 -2.458616 -1.534753 ESP Fit Center 3295 is at -0.729169 -2.316421 -1.534753 ESP Fit Center 3296 is at -1.327719 -2.112759 -1.763497 ESP Fit Center 3297 is at -1.670258 0.816475 2.403107 ESP Fit Center 3298 is at -1.253502 0.816475 2.366645 ESP Fit Center 3299 is at -1.461880 1.177396 2.366645 ESP Fit Center 3300 is at -1.878636 1.177396 2.366645 ESP Fit Center 3301 is at -2.087014 0.816475 2.366645 ESP Fit Center 3302 is at -1.878636 0.455554 2.366645 ESP Fit Center 3303 is at -1.461880 0.455554 2.366645 ESP Fit Center 3304 is at -0.849410 0.816475 2.258369 ESP Fit Center 3305 is at -0.959382 1.226899 2.258369 ESP Fit Center 3306 is at -1.670258 1.637324 2.258369 ESP Fit Center 3307 is at -2.080682 1.527351 2.258369 ESP Fit Center 3308 is at -2.080682 0.105600 2.258369 ESP Fit Center 3309 is at -1.670258 -0.004373 2.258369 ESP Fit Center 3310 is at -0.959382 0.406051 2.258369 ESP Fit Center 3311 is at -0.470258 0.816475 2.081568 ESP Fit Center 3312 is at -2.270258 -0.222755 2.081568 ESP Fit Center 3313 is at -0.470258 0.816475 -2.075354 ESP Fit Center 3314 is at -2.270258 1.855706 -2.075354 ESP Fit Center 3315 is at -2.270258 -0.222755 -2.075354 ESP Fit Center 3316 is at -0.849410 0.816475 -2.252155 ESP Fit Center 3317 is at -0.959382 1.226899 -2.252155 ESP Fit Center 3318 is at -1.670258 1.637324 -2.252155 ESP Fit Center 3319 is at -2.080682 1.527351 -2.252155 ESP Fit Center 3320 is at -2.381133 0.406051 -2.252155 ESP Fit Center 3321 is at -2.080682 0.105600 -2.252155 ESP Fit Center 3322 is at -1.253502 0.816475 -2.360432 ESP Fit Center 3323 is at -1.461880 1.177396 -2.360432 ESP Fit Center 3324 is at -1.878636 1.177396 -2.360432 ESP Fit Center 3325 is at -2.087014 0.816475 -2.360432 ESP Fit Center 3326 is at -1.878636 0.455554 -2.360432 ESP Fit Center 3327 is at -1.461880 0.455554 -2.360432 ESP Fit Center 3328 is at -1.670258 0.816475 -2.396893 ESP Fit Center 3329 is at -0.889948 2.072076 2.398033 ESP Fit Center 3330 is at -0.473192 2.072076 2.361572 ESP Fit Center 3331 is at -0.681570 2.432997 2.361572 ESP Fit Center 3332 is at -1.098326 2.432997 2.361572 ESP Fit Center 3333 is at -1.306704 2.072076 2.361572 ESP Fit Center 3334 is at -1.098326 1.711155 2.361572 ESP Fit Center 3335 is at -0.681570 1.711155 2.361572 ESP Fit Center 3336 is at -0.069100 2.072076 2.253295 ESP Fit Center 3337 is at -0.179072 2.482500 2.253295 ESP Fit Center 3338 is at -0.479524 2.782952 2.253295 ESP Fit Center 3339 is at -1.710796 2.072076 2.253295 ESP Fit Center 3340 is at -1.600823 1.661652 2.253295 ESP Fit Center 3341 is at -0.889948 1.251228 2.253295 ESP Fit Center 3342 is at -0.479524 1.361201 2.253295 ESP Fit Center 3343 is at -0.179072 1.661652 2.253295 ESP Fit Center 3344 is at 0.029305 2.843421 2.076494 ESP Fit Center 3345 is at -2.089948 2.072076 2.076494 ESP Fit Center 3346 is at -0.289948 1.032846 2.076494 ESP Fit Center 3347 is at 0.029305 1.300731 2.076494 ESP Fit Center 3348 is at -0.289948 3.111307 -2.080428 ESP Fit Center 3349 is at -2.089948 2.072076 -2.080428 ESP Fit Center 3350 is at -0.289948 1.032846 -2.080428 ESP Fit Center 3351 is at -0.069100 2.072076 -2.257229 ESP Fit Center 3352 is at -0.179072 2.482500 -2.257229 ESP Fit Center 3353 is at -0.479524 2.782952 -2.257229 ESP Fit Center 3354 is at -1.600823 2.482500 -2.257229 ESP Fit Center 3355 is at -1.710796 2.072076 -2.257229 ESP Fit Center 3356 is at -1.600823 1.661652 -2.257229 ESP Fit Center 3357 is at -0.889948 1.251228 -2.257229 ESP Fit Center 3358 is at -0.479524 1.361201 -2.257229 ESP Fit Center 3359 is at -0.179072 1.661652 -2.257229 ESP Fit Center 3360 is at -0.473192 2.072076 -2.365506 ESP Fit Center 3361 is at -0.681570 2.432997 -2.365506 ESP Fit Center 3362 is at -1.098326 2.432997 -2.365506 ESP Fit Center 3363 is at -1.306704 2.072076 -2.365506 ESP Fit Center 3364 is at -1.098326 1.711155 -2.365506 ESP Fit Center 3365 is at -0.681570 1.711155 -2.365506 ESP Fit Center 3366 is at -0.889948 2.072076 -2.401967 ESP Fit Center 3367 is at 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ESP Fit Center 3386 is at -1.691393 4.441160 2.103808 ESP Fit Center 3387 is at -2.083015 2.220160 2.103808 ESP Fit Center 3388 is at 0.059675 3.259390 1.863854 ESP Fit Center 3389 is at 0.002468 3.675603 1.863854 ESP Fit Center 3390 is at -0.164911 4.060947 1.863854 ESP Fit Center 3391 is at -1.169146 4.769814 1.863854 ESP Fit Center 3392 is at -1.588292 4.798484 1.863854 ESP Fit Center 3393 is at -1.999631 4.713007 1.863854 ESP Fit Center 3394 is at 0.305934 3.683379 1.568037 ESP Fit Center 3395 is at -1.589915 5.094787 1.568037 ESP Fit Center 3396 is at -2.010305 5.020660 1.568037 ESP Fit Center 3397 is at -2.003987 5.271501 1.225347 ESP Fit Center 3398 is at -2.003987 5.271501 -1.174653 ESP Fit Center 3399 is at -1.589915 5.094787 -1.517343 ESP Fit Center 3400 is at -2.010305 5.020660 -1.517343 ESP Fit Center 3401 is at 0.002468 3.675603 -1.813159 ESP Fit Center 3402 is at -0.164911 4.060947 -1.813159 ESP Fit Center 3403 is at -1.169146 4.769814 -1.813159 ESP Fit Center 3404 is at 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3.620311 -2.338191 ESP Fit Center 3423 is at -1.691393 3.620311 -2.338191 ESP Fit Center 3424 is at -1.899771 3.259390 -2.338191 ESP Fit Center 3425 is at -1.691393 2.898469 -2.338191 ESP Fit Center 3426 is at -1.274637 2.898469 -2.338191 ESP Fit Center 3427 is at -1.483015 3.259390 -2.374653 ESP Fit Center 3428 is at -3.034442 0.920085 2.435879 ESP Fit Center 3429 is at -2.617686 0.920085 2.399418 ESP Fit Center 3430 is at -2.826064 1.281006 2.399418 ESP Fit Center 3431 is at -3.242819 1.281006 2.399418 ESP Fit Center 3432 is at -3.451197 0.920085 2.399418 ESP Fit Center 3433 is at -3.242819 0.559164 2.399418 ESP Fit Center 3434 is at -2.826064 0.559164 2.399418 ESP Fit Center 3435 is at -2.323566 1.330509 2.291141 ESP Fit Center 3436 is at -2.624017 1.630960 2.291141 ESP Fit Center 3437 is at -3.745317 1.330509 2.291141 ESP Fit Center 3438 is at -3.855290 0.920085 2.291141 ESP Fit Center 3439 is at -3.745317 0.509661 2.291141 ESP Fit Center 3440 is at -3.444866 0.209209 2.291141 ESP Fit Center 3441 is at -3.034442 0.099236 2.291141 ESP Fit Center 3442 is at -2.624017 0.209209 2.291141 ESP Fit Center 3443 is at -4.234442 0.920085 2.114340 ESP Fit Center 3444 is at -2.434442 -0.119146 2.114340 ESP Fit Center 3445 is at -2.434442 1.959315 -2.042582 ESP Fit Center 3446 is at -4.234442 0.920085 -2.042582 ESP Fit Center 3447 is at -2.624017 1.630960 -2.219383 ESP Fit Center 3448 is at -3.034442 1.740933 -2.219383 ESP Fit Center 3449 is at -3.745317 1.330509 -2.219383 ESP Fit Center 3450 is at -3.855290 0.920085 -2.219383 ESP Fit Center 3451 is at -3.745317 0.509661 -2.219383 ESP Fit Center 3452 is at -3.444866 0.209209 -2.219383 ESP Fit Center 3453 is at -3.034442 0.099236 -2.219383 ESP Fit Center 3454 is at -2.624017 0.209209 -2.219383 ESP Fit Center 3455 is at -2.617686 0.920085 -2.327659 ESP Fit Center 3456 is at -2.826064 1.281006 -2.327659 ESP Fit Center 3457 is at -3.242819 1.281006 -2.327659 ESP Fit Center 3458 is at -3.451197 0.920085 -2.327659 ESP Fit Center 3459 is at -3.242819 0.559164 -2.327659 ESP Fit Center 3460 is at -2.826064 0.559164 -2.327659 ESP Fit Center 3461 is at -3.034442 0.920085 -2.364121 ESP Fit Center 3462 is at -2.906153 3.356368 2.460664 ESP Fit Center 3463 is at -2.489397 3.356368 2.424203 ESP Fit Center 3464 is at -2.697775 3.717289 2.424203 ESP Fit Center 3465 is at -3.114530 3.717289 2.424203 ESP Fit Center 3466 is at -3.322908 3.356368 2.424203 ESP Fit Center 3467 is at -3.114530 2.995447 2.424203 ESP Fit Center 3468 is at -2.697775 2.995447 2.424203 ESP Fit Center 3469 is at -2.195277 3.766792 2.315927 ESP Fit Center 3470 is at -2.495728 4.067244 2.315927 ESP Fit Center 3471 is at -2.906153 4.177217 2.315927 ESP Fit Center 3472 is at -3.316577 4.067244 2.315927 ESP Fit Center 3473 is at -3.617028 3.766792 2.315927 ESP Fit Center 3474 is at -3.727001 3.356368 2.315927 ESP Fit Center 3475 is at -2.495728 2.645493 2.315927 ESP Fit Center 3476 is at -2.195277 2.945944 2.315927 ESP Fit Center 3477 is at -2.306153 4.395599 2.139125 ESP Fit Center 3478 is at -2.697775 4.538138 2.139125 ESP Fit Center 3479 is at -3.114530 4.538138 2.139125 ESP Fit Center 3480 is at -3.506153 4.395599 2.139125 ESP Fit Center 3481 is at -3.825406 4.127713 2.139125 ESP Fit Center 3482 is at -4.033784 3.766792 2.139125 ESP Fit Center 3483 is at -2.306153 2.317138 2.139125 ESP Fit Center 3484 is at -2.196415 4.726100 1.899171 ESP Fit Center 3485 is at -2.592283 4.866792 1.899171 ESP Fit Center 3486 is at -3.011429 4.895462 1.899171 ESP Fit Center 3487 is at -4.102835 4.329941 1.899171 ESP Fit Center 3488 is at -4.321126 3.970978 1.899171 ESP Fit Center 3489 is at -2.177957 5.044515 1.603355 ESP Fit Center 3490 is at -4.633784 3.985175 1.603355 ESP Fit Center 3491 is at -2.184292 5.305449 1.260664 ESP Fit Center 3492 is at -4.889294 3.978583 1.260664 ESP Fit Center 3493 is at -2.184292 5.305449 -1.139336 ESP Fit Center 3494 is at -4.889294 3.978583 -1.139336 ESP Fit Center 3495 is at -2.177957 5.044515 -1.482026 ESP Fit Center 3496 is at -2.586899 5.166944 -1.482026 ESP Fit Center 3497 is at -4.633784 3.985175 -1.482026 ESP Fit Center 3498 is at -2.196415 4.726100 -1.777842 ESP Fit Center 3499 is at -2.592283 4.866792 -1.777842 ESP Fit Center 3500 is at -3.011429 4.895462 -1.777842 ESP Fit Center 3501 is at -3.422768 4.809985 -1.777842 ESP Fit Center 3502 is at -3.795792 4.616700 -1.777842 ESP Fit Center 3503 is at -4.102835 4.329941 -1.777842 ESP Fit Center 3504 is at -4.321126 3.970978 -1.777842 ESP Fit Center 3505 is at -2.306153 4.395599 -2.017796 ESP Fit Center 3506 is at -2.697775 4.538138 -2.017796 ESP Fit Center 3507 is at -3.114530 4.538138 -2.017796 ESP Fit Center 3508 is at -3.506153 4.395599 -2.017796 ESP Fit Center 3509 is at -3.825406 4.127713 -2.017796 ESP Fit Center 3510 is at -4.033784 3.766792 -2.017796 ESP Fit Center 3511 is at -2.495728 4.067244 -2.194598 ESP Fit Center 3512 is at -2.906153 4.177217 -2.194598 ESP Fit Center 3513 is at -3.316577 4.067244 -2.194598 ESP Fit Center 3514 is at -3.617028 3.766792 -2.194598 ESP Fit Center 3515 is at -3.727001 3.356368 -2.194598 ESP Fit Center 3516 is at -2.495728 2.645493 -2.194598 ESP Fit Center 3517 is at -2.489397 3.356368 -2.302874 ESP Fit Center 3518 is at -2.697775 3.717289 -2.302874 ESP Fit Center 3519 is at -3.114530 3.717289 -2.302874 ESP Fit Center 3520 is at -3.322908 3.356368 -2.302874 ESP Fit Center 3521 is at -3.114530 2.995447 -2.302874 ESP Fit Center 3522 is at -2.697775 2.995447 -2.302874 ESP Fit Center 3523 is at -2.906153 3.356368 -2.339336 ESP Fit Center 3524 is at -0.066976 4.140152 1.751678 ESP Fit Center 3525 is at -0.178585 4.556681 1.751678 ESP Fit Center 3526 is at -0.483505 4.861600 1.751678 ESP Fit Center 3527 is at -0.900033 4.973209 1.751678 ESP Fit Center 3528 is at 0.297067 4.140152 1.522934 ESP Fit Center 3529 is at 0.224873 4.549585 1.522934 ESP Fit Center 3530 is at 0.016999 4.909633 1.522934 ESP Fit Center 3531 is at -0.301483 5.176872 1.522934 ESP Fit Center 3532 is at -0.692159 5.319066 1.522934 ESP Fit Center 3533 is at -1.107907 5.319066 1.522934 ESP Fit Center 3534 is at -1.498583 5.176872 1.522934 ESP Fit Center 3535 is at 0.601083 4.140152 1.218918 ESP Fit Center 3536 is at 0.540278 4.563066 1.218918 ESP Fit Center 3537 is at 0.362786 4.951717 1.218918 ESP Fit Center 3538 is at 0.082989 5.274620 1.218918 ESP Fit Center 3539 is at -0.276447 5.505616 1.218918 ESP Fit Center 3540 is at -0.686402 5.625989 1.218918 ESP Fit Center 3541 is at -1.113664 5.625989 1.218918 ESP Fit Center 3542 is at -1.523619 5.505616 1.218918 ESP Fit Center 3543 is at 0.829827 4.140152 0.854874 ESP Fit Center 3544 is at 0.779561 4.554135 0.854874 ESP Fit Center 3545 is at 0.631682 4.944058 0.854874 ESP Fit Center 3546 is at 0.394786 5.287262 0.854874 ESP Fit Center 3547 is at 0.082640 5.563799 0.854874 ESP Fit Center 3548 is at -0.286616 5.757600 0.854874 ESP Fit Center 3549 is at -0.691521 5.857400 0.854874 ESP Fit Center 3550 is at -1.108545 5.857400 0.854874 ESP Fit Center 3551 is at -1.513450 5.757600 0.854874 ESP Fit Center 3552 is at -1.882706 5.563799 0.854874 ESP Fit Center 3553 is at 0.924897 4.556681 0.449058 ESP Fit Center 3554 is at 0.786456 4.952322 0.449058 ESP Fit Center 3555 is at 0.563447 5.307239 0.449058 ESP Fit Center 3556 is at 0.267054 5.603632 0.449058 ESP Fit Center 3557 is at -0.087863 5.826641 0.449058 ESP Fit Center 3558 is at -0.483505 5.965082 0.449058 ESP Fit Center 3559 is at -0.900033 6.012014 0.449058 ESP Fit Center 3560 is at -1.316561 5.965082 0.449058 ESP Fit Center 3561 is at -1.712203 5.826641 0.449058 ESP Fit Center 3562 is at 0.975078 4.552895 0.021817 ESP Fit Center 3563 is at 0.842512 4.946339 0.021817 ESP Fit Center 3564 is at 0.628466 5.302087 0.021817 ESP Fit Center 3565 is at 0.342949 5.603503 0.021817 ESP Fit Center 3566 is at -0.000689 5.836495 0.021817 ESP Fit Center 3567 is at -0.386379 5.990168 0.021817 ESP Fit Center 3568 is at -0.796086 6.057336 0.021817 ESP Fit Center 3569 is at -1.210654 6.034859 0.021817 ESP Fit Center 3570 is at -1.610698 5.923787 0.021817 ESP Fit Center 3571 is at -1.977512 5.729315 0.021817 ESP Fit Center 3572 is at 0.924897 4.556681 -0.405423 ESP Fit Center 3573 is at 0.786456 4.952322 -0.405423 ESP Fit Center 3574 is at 0.563447 5.307239 -0.405423 ESP Fit Center 3575 is at 0.267054 5.603632 -0.405423 ESP Fit Center 3576 is at -0.087863 5.826641 -0.405423 ESP Fit Center 3577 is at -0.483505 5.965082 -0.405423 ESP Fit Center 3578 is at -0.900033 6.012014 -0.405423 ESP Fit Center 3579 is at -1.316561 5.965082 -0.405423 ESP Fit Center 3580 is at -1.712203 5.826641 -0.405423 ESP Fit Center 3581 is at 0.829827 4.140152 -0.811239 ESP Fit Center 3582 is at 0.779561 4.554135 -0.811239 ESP Fit Center 3583 is at 0.631682 4.944058 -0.811239 ESP Fit Center 3584 is at 0.394786 5.287262 -0.811239 ESP Fit Center 3585 is at 0.082640 5.563799 -0.811239 ESP Fit Center 3586 is at -0.286616 5.757600 -0.811239 ESP Fit Center 3587 is at -0.691521 5.857400 -0.811239 ESP Fit Center 3588 is at -1.108545 5.857400 -0.811239 ESP Fit Center 3589 is at -1.513450 5.757600 -0.811239 ESP Fit Center 3590 is at -1.882706 5.563799 -0.811239 ESP Fit Center 3591 is at 0.601083 4.140152 -1.175283 ESP Fit Center 3592 is at 0.540278 4.563066 -1.175283 ESP Fit Center 3593 is at 0.362786 4.951717 -1.175283 ESP Fit Center 3594 is at 0.082989 5.274620 -1.175283 ESP Fit Center 3595 is at -0.276447 5.505616 -1.175283 ESP Fit Center 3596 is at -0.686402 5.625989 -1.175283 ESP Fit Center 3597 is at -1.113664 5.625989 -1.175283 ESP Fit Center 3598 is at -1.523619 5.505616 -1.175283 ESP Fit Center 3599 is at 0.297067 4.140152 -1.479299 ESP Fit Center 3600 is at 0.224873 4.549585 -1.479299 ESP Fit Center 3601 is at 0.016999 4.909633 -1.479299 ESP Fit Center 3602 is at -0.301483 5.176872 -1.479299 ESP Fit Center 3603 is at -0.692159 5.319066 -1.479299 ESP Fit Center 3604 is at -1.107907 5.319066 -1.479299 ESP Fit Center 3605 is at -1.498583 5.176872 -1.479299 ESP Fit Center 3606 is at -0.066976 4.140152 -1.708043 ESP Fit Center 3607 is at -0.178585 4.556681 -1.708043 ESP Fit Center 3608 is at -0.483505 4.861600 -1.708043 ESP Fit Center 3609 is at -0.900033 4.973209 -1.708043 ESP Fit Center 3610 is at -3.643205 2.258738 2.465269 ESP Fit Center 3611 is at -3.226450 2.258738 2.428808 ESP Fit Center 3612 is at -3.434827 2.619658 2.428808 ESP Fit Center 3613 is at -3.851583 2.619658 2.428808 ESP Fit Center 3614 is at -4.059961 2.258738 2.428808 ESP Fit Center 3615 is at -3.851583 1.897817 2.428808 ESP Fit Center 3616 is at -3.434827 1.897817 2.428808 ESP Fit Center 3617 is at -2.822357 2.258738 2.320531 ESP Fit Center 3618 is at -4.053629 2.969613 2.320531 ESP Fit Center 3619 is at -4.354081 2.669162 2.320531 ESP Fit Center 3620 is at -4.464054 2.258738 2.320531 ESP Fit Center 3621 is at -4.354081 1.848313 2.320531 ESP Fit Center 3622 is at -4.053629 1.547862 2.320531 ESP Fit Center 3623 is at -3.643205 1.437889 2.320531 ESP Fit Center 3624 is at -2.932330 1.848313 2.320531 ESP Fit Center 3625 is at -4.243205 3.297968 2.143730 ESP Fit Center 3626 is at -4.562459 3.030083 2.143730 ESP Fit Center 3627 is at -4.770836 2.669162 2.143730 ESP Fit Center 3628 is at -4.843205 2.258738 2.143730 ESP Fit Center 3629 is at -4.770836 1.848313 2.143730 ESP Fit Center 3630 is at -4.562459 1.487392 2.143730 ESP Fit Center 3631 is at -4.243205 1.219507 2.143730 ESP Fit Center 3632 is at -4.532844 3.519069 1.903776 ESP Fit Center 3633 is at -4.839888 3.232311 1.903776 ESP Fit Center 3634 is at -5.058178 2.873347 1.903776 ESP Fit Center 3635 is at -5.058178 1.644128 1.903776 ESP Fit Center 3636 is at -4.839888 1.285164 1.903776 ESP Fit Center 3637 is at -4.904865 3.596019 1.607959 ESP Fit Center 3638 is at -5.179255 1.248462 1.607959 ESP Fit Center 3639 is at -4.915444 3.902334 1.265269 ESP Fit Center 3640 is at -4.915444 3.902334 -1.134731 ESP Fit Center 3641 is at -4.904865 3.596019 -1.477421 ESP Fit Center 3642 is at -5.179255 1.248462 -1.477421 ESP Fit Center 3643 is at 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1.547862 -2.189993 ESP Fit Center 3662 is at -2.932330 1.848313 -2.189993 ESP Fit Center 3663 is at -3.226450 2.258738 -2.298270 ESP Fit Center 3664 is at -3.434827 2.619658 -2.298270 ESP Fit Center 3665 is at -3.851583 2.619658 -2.298270 ESP Fit Center 3666 is at -4.059961 2.258738 -2.298270 ESP Fit Center 3667 is at -3.851583 1.897817 -2.298270 ESP Fit Center 3668 is at -3.434827 1.897817 -2.298270 ESP Fit Center 3669 is at -3.643205 2.258738 -2.334731 ESP Fit Center 3670 is at -4.004857 -0.130367 2.287281 ESP Fit Center 3671 is at -3.593258 -0.130367 2.249141 ESP Fit Center 3672 is at -3.799057 0.226088 2.249141 ESP Fit Center 3673 is at -4.210656 0.226088 2.249141 ESP Fit Center 3674 is at -4.416456 -0.130367 2.249141 ESP Fit Center 3675 is at -4.210656 -0.486822 2.249141 ESP Fit Center 3676 is at -3.799057 -0.486822 2.249141 ESP Fit Center 3677 is at -4.409447 0.570404 2.136019 ESP Fit Center 3678 is at -4.705628 0.274223 2.136019 ESP Fit Center 3679 is at -4.814038 -0.130367 2.136019 ESP Fit Center 3680 is at -4.705628 -0.534958 2.136019 ESP Fit Center 3681 is at -4.715488 0.810661 1.951767 ESP Fit Center 3682 is at -5.007440 0.490406 1.951767 ESP Fit Center 3683 is at -5.163986 0.086312 1.951767 ESP Fit Center 3684 is at -5.163986 -0.347046 1.951767 ESP Fit Center 3685 is at -4.993093 1.010118 1.702661 ESP Fit Center 3686 is at -5.274374 0.685502 1.702661 ESP Fit Center 3687 is at -5.452807 0.294789 1.702661 ESP Fit Center 3688 is at -5.513935 -0.130367 1.702661 ESP Fit Center 3689 is at -5.498340 0.851912 1.397182 ESP Fit Center 3690 is at -5.684612 0.481014 1.397182 ESP Fit Center 3691 is at -5.780328 0.077156 1.397182 ESP Fit Center 3692 is at -5.780328 -0.337890 1.397182 ESP Fit Center 3693 is at -5.836667 0.685207 1.045735 ESP Fit Center 3694 is at -5.966205 0.286530 1.045735 ESP Fit Center 3695 is at -6.010022 -0.130367 1.045735 ESP Fit Center 3696 is at -5.995345 0.694120 0.660286 ESP Fit Center 3697 is at -6.117948 0.289953 0.660286 ESP Fit Center 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ESP Fit Center 3808 is at -5.050328 4.719521 -0.750829 ESP Fit Center 3809 is at -5.100595 4.305539 -0.750829 ESP Fit Center 3810 is at -2.387712 5.440007 -1.114873 ESP Fit Center 3811 is at -2.747148 5.671002 -1.114873 ESP Fit Center 3812 is at -3.157103 5.791376 -1.114873 ESP Fit Center 3813 is at -3.584366 5.791376 -1.114873 ESP Fit Center 3814 is at -3.994321 5.671002 -1.114873 ESP Fit Center 3815 is at -4.353757 5.440007 -1.114873 ESP Fit Center 3816 is at -4.633554 5.117104 -1.114873 ESP Fit Center 3817 is at -4.811045 4.728452 -1.114873 ESP Fit Center 3818 is at -4.871851 4.305539 -1.114873 ESP Fit Center 3819 is at -2.772184 5.342258 -1.418889 ESP Fit Center 3820 is at -3.162860 5.484452 -1.418889 ESP Fit Center 3821 is at -3.578609 5.484452 -1.418889 ESP Fit Center 3822 is at -3.969285 5.342258 -1.418889 ESP Fit Center 3823 is at -4.287767 5.075020 -1.418889 ESP Fit Center 3824 is at -4.495641 4.714971 -1.418889 ESP Fit Center 3825 is at -4.567835 4.305539 -1.418889 ESP Fit Center 3826 is at -3.370735 5.138595 -1.647633 ESP Fit Center 3827 is at -3.787263 5.026987 -1.647633 ESP Fit Center 3828 is at -4.092183 4.722067 -1.647633 ESP Fit Center 3829 is at -5.121464 2.346370 1.962941 ESP Fit Center 3830 is at -5.110752 3.067818 1.820939 ESP Fit Center 3831 is at -5.415672 2.762898 1.820939 ESP Fit Center 3832 is at -5.527281 2.346370 1.820939 ESP Fit Center 3833 is at -5.415672 1.929842 1.820939 ESP Fit Center 3834 is at -5.292774 3.383089 1.592195 ESP Fit Center 3835 is at -5.611256 3.115851 1.592195 ESP Fit Center 3836 is at -5.819130 2.755802 1.592195 ESP Fit Center 3837 is at -5.891324 2.346370 1.592195 ESP Fit Center 3838 is at -5.819130 1.936937 1.592195 ESP Fit Center 3839 is at -5.611256 1.576889 1.592195 ESP Fit Center 3840 is at -5.292774 1.309651 1.592195 ESP Fit Center 3841 is at -5.317810 3.711833 1.288179 ESP Fit Center 3842 is at -5.677246 3.480838 1.288179 ESP Fit Center 3843 is at -5.957044 3.157935 1.288179 ESP Fit Center 3844 is at 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ESP Fit Center 3863 is at -6.566086 2.346370 0.518319 ESP Fit Center 3864 is at -6.519154 1.929842 0.518319 ESP Fit Center 3865 is at -6.380713 1.534200 0.518319 ESP Fit Center 3866 is at -6.157704 1.179283 0.518319 ESP Fit Center 3867 is at -5.404889 4.130005 0.091079 ESP Fit Center 3868 is at -5.771703 3.935533 0.091079 ESP Fit Center 3869 is at -6.088135 3.666753 0.091079 ESP Fit Center 3870 is at -6.339390 3.336233 0.091079 ESP Fit Center 3871 is at -6.513718 2.959429 0.091079 ESP Fit Center 3872 is at -6.602969 2.553958 0.091079 ESP Fit Center 3873 is at -6.602969 2.138781 0.091079 ESP Fit Center 3874 is at -6.513718 1.733311 0.091079 ESP Fit Center 3875 is at -6.339390 1.356507 0.091079 ESP Fit Center 3876 is at -6.088135 1.025987 0.091079 ESP Fit Center 3877 is at -5.506394 4.032859 -0.336161 ESP Fit Center 3878 is at -5.861311 3.809850 -0.336161 ESP Fit Center 3879 is at -6.157704 3.513457 -0.336161 ESP Fit Center 3880 is at -6.380713 3.158540 -0.336161 ESP Fit Center 3881 is 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2.404348 ESP Fit Center 3954 is at -2.350167 -0.614655 2.404348 ESP Fit Center 3955 is at -2.740843 -0.472461 2.404348 ESP Fit Center 3956 is at -3.156591 -0.472461 2.404348 ESP Fit Center 3957 is at -3.547267 -0.614655 2.404348 ESP Fit Center 3958 is at -3.865749 -0.881893 2.404348 ESP Fit Center 3959 is at -4.073623 -1.241942 2.404348 ESP Fit Center 3960 is at -4.145817 -1.651375 2.404348 ESP Fit Center 3961 is at -4.073623 -2.060807 2.404348 ESP Fit Center 3962 is at -3.865749 -2.420856 2.404348 ESP Fit Center 3963 is at -3.547267 -2.688094 2.404348 ESP Fit Center 3964 is at -3.156591 -2.830288 2.404348 ESP Fit Center 3965 is at -2.740843 -2.830288 2.404348 ESP Fit Center 3966 is at -2.350167 -2.688094 2.404348 ESP Fit Center 3967 is at -2.031685 -2.420856 2.404348 ESP Fit Center 3968 is at -1.823811 -2.060807 2.404348 ESP Fit Center 3969 is at -1.447601 -1.651375 2.100332 ESP Fit Center 3970 is at -2.325131 -0.285911 2.100332 ESP Fit Center 3971 is at -2.325131 -3.016838 2.100332 ESP Fit Center 3972 is at -1.965695 -2.785843 2.100332 ESP Fit Center 3973 is at -1.685897 -2.462940 2.100332 ESP Fit Center 3974 is at -1.508406 -2.074288 2.100332 ESP Fit Center 3975 is at -1.966044 -3.075022 1.736289 ESP Fit Center 3976 is at -1.653898 -2.798484 1.736289 ESP Fit Center 3977 is at -1.417002 -2.455281 1.736289 ESP Fit Center 3978 is at -1.269123 -2.065357 1.736289 ESP Fit Center 3979 is at -1.781630 -3.114855 1.330472 ESP Fit Center 3980 is at -1.485237 -2.818461 1.330472 ESP Fit Center 3981 is at -1.705735 -3.114726 0.903232 ESP Fit Center 3982 is at -1.781630 -3.114855 0.475992 ESP Fit Center 3983 is at -1.823766 -3.093374 -0.465877 ESP Fit Center 3984 is at -1.747871 -3.093245 -0.893117 ESP Fit Center 3985 is at -1.823766 -3.093374 -1.320357 ESP Fit Center 3986 is at -1.527372 -2.796980 -1.320357 ESP Fit Center 3987 is at -2.008180 -3.053541 -1.726174 ESP Fit Center 3988 is at -1.696034 -2.777003 -1.726174 ESP Fit Center 3989 is at -1.459138 -2.433800 -1.726174 ESP Fit Center 3990 is at -1.489736 -1.629894 -2.090218 ESP Fit Center 3991 is at -2.367266 -0.264430 -2.090218 ESP Fit Center 3992 is at -2.367266 -2.995357 -2.090218 ESP Fit Center 3993 is at -2.007830 -2.764362 -2.090218 ESP Fit Center 3994 is at -1.728033 -2.441459 -2.090218 ESP Fit Center 3995 is at -1.550542 -2.052807 -2.090218 ESP Fit Center 3996 is at -1.793752 -1.629894 -2.394234 ESP Fit Center 3997 is at -1.865946 -1.220461 -2.394234 ESP Fit Center 3998 is at -2.073821 -0.860412 -2.394234 ESP Fit Center 3999 is at -2.392302 -0.593174 -2.394234 ESP Fit Center 4000 is at -2.782978 -0.450980 -2.394234 ESP Fit Center 4001 is at -3.198727 -0.450980 -2.394234 ESP Fit Center 4002 is at -3.589403 -0.593174 -2.394234 ESP Fit Center 4003 is at -3.907885 -0.860412 -2.394234 ESP Fit Center 4004 is at -4.115759 -1.220461 -2.394234 ESP Fit Center 4005 is at -4.187953 -1.629894 -2.394234 ESP Fit Center 4006 is at -4.115759 -2.039326 -2.394234 ESP Fit Center 4007 is at -3.907885 -2.399375 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Center 4205 is at -4.217362 -2.210112 -2.345020 ESP Fit Center 4206 is at -4.289556 -1.800679 -2.345020 ESP Fit Center 4207 is at -4.497431 -1.440630 -2.345020 ESP Fit Center 4208 is at -4.815913 -1.173392 -2.345020 ESP Fit Center 4209 is at -5.206589 -1.031198 -2.345020 ESP Fit Center 4210 is at -5.622337 -1.031198 -2.345020 ESP Fit Center 4211 is at -6.013013 -1.173392 -2.345020 ESP Fit Center 4212 is at -6.331495 -1.440630 -2.345020 ESP Fit Center 4213 is at -6.539369 -1.800679 -2.345020 ESP Fit Center 4214 is at -6.611563 -2.210112 -2.345020 ESP Fit Center 4215 is at -6.539369 -2.619544 -2.345020 ESP Fit Center 4216 is at -6.331495 -2.979593 -2.345020 ESP Fit Center 4217 is at -6.013013 -3.246831 -2.345020 ESP Fit Center 4218 is at -5.622337 -3.389025 -2.345020 ESP Fit Center 4219 is at -5.206589 -3.389025 -2.345020 ESP Fit Center 4220 is at -4.815913 -3.246831 -2.345020 ESP Fit Center 4221 is at -4.497431 -2.979593 -2.345020 ESP Fit Center 4222 is at -4.289556 -2.619544 -2.345020 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Center 4277 is at -4.455518 -3.001460 2.454457 ESP Fit Center 4278 is at -4.247644 -2.641411 2.454457 ESP Fit Center 4279 is at -4.748964 -0.866515 2.150441 ESP Fit Center 4280 is at -5.158919 -0.746141 2.150441 ESP Fit Center 4281 is at -5.586182 -0.746141 2.150441 ESP Fit Center 4282 is at -5.996137 -0.866515 2.150441 ESP Fit Center 4283 is at -6.355573 -1.097510 2.150441 ESP Fit Center 4284 is at -6.635370 -1.420413 2.150441 ESP Fit Center 4285 is at -6.812861 -1.809065 2.150441 ESP Fit Center 4286 is at -6.873667 -2.231978 2.150441 ESP Fit Center 4287 is at -6.812861 -2.654892 2.150441 ESP Fit Center 4288 is at -6.635370 -3.043543 2.150441 ESP Fit Center 4289 is at -6.355573 -3.366446 2.150441 ESP Fit Center 4290 is at -5.996137 -3.597442 2.150441 ESP Fit Center 4291 is at -5.586182 -3.717816 2.150441 ESP Fit Center 4292 is at -5.581062 -0.514731 1.786397 ESP Fit Center 4293 is at -5.985967 -0.614531 1.786397 ESP Fit Center 4294 is at -6.355223 -0.808331 1.786397 ESP Fit Center 4295 is at -6.667369 -1.084869 1.786397 ESP Fit Center 4296 is at -6.904266 -1.428072 1.786397 ESP Fit Center 4297 is at -7.052144 -1.817996 1.786397 ESP Fit Center 4298 is at -7.102411 -2.231978 1.786397 ESP Fit Center 4299 is at -7.052144 -2.645961 1.786397 ESP Fit Center 4300 is at -6.904266 -3.035884 1.786397 ESP Fit Center 4301 is at -6.667369 -3.379088 1.786397 ESP Fit Center 4302 is at -6.355223 -3.655625 1.786397 ESP Fit Center 4303 is at -5.985967 -3.849426 1.786397 ESP Fit Center 4304 is at -5.789079 -0.407048 1.380581 ESP Fit Center 4305 is at -6.184721 -0.545489 1.380581 ESP Fit Center 4306 is at -6.539637 -0.768498 1.380581 ESP Fit Center 4307 is at -6.836031 -1.064892 1.380581 ESP Fit Center 4308 is at -7.059039 -1.419808 1.380581 ESP Fit Center 4309 is at -7.197481 -1.815450 1.380581 ESP Fit Center 4310 is at -7.244412 -2.231978 1.380581 ESP Fit Center 4311 is at -7.197481 -2.648507 1.380581 ESP Fit Center 4312 is at -7.059039 -3.044149 1.380581 ESP Fit Center 4313 is at -6.836031 -3.399065 1.380581 ESP Fit Center 4314 is at -6.539637 -3.695459 1.380581 ESP Fit Center 4315 is at -6.083216 -0.448343 0.953340 ESP Fit Center 4316 is at -6.450030 -0.642815 0.953340 ESP Fit Center 4317 is at -6.766462 -0.911595 0.953340 ESP Fit Center 4318 is at -7.017716 -1.242115 0.953340 ESP Fit Center 4319 is at -7.192044 -1.618919 0.953340 ESP Fit Center 4320 is at -7.281295 -2.024390 0.953340 ESP Fit Center 4321 is at -7.281295 -2.439567 0.953340 ESP Fit Center 4322 is at -7.192044 -2.845037 0.953340 ESP Fit Center 4323 is at -7.017716 -3.221842 0.953340 ESP Fit Center 4324 is at -6.766462 -3.552361 0.953340 ESP Fit Center 4325 is at -6.539637 -0.768498 0.526100 ESP Fit Center 4326 is at -6.836031 -1.064892 0.526100 ESP Fit Center 4327 is at -7.059039 -1.419808 0.526100 ESP Fit Center 4328 is at -7.197481 -1.815450 0.526100 ESP Fit Center 4329 is at -7.244412 -2.231978 0.526100 ESP Fit Center 4330 is at -7.197481 -2.648507 0.526100 ESP Fit Center 4331 is at -7.059039 -3.044149 0.526100 ESP Fit Center 4332 is at -3.719817 -3.967948 2.756700 ESP Fit Center 4333 is at -3.292577 -3.967948 2.708562 ESP Fit Center 4334 is at -3.506197 -3.597947 2.708562 ESP Fit Center 4335 is at -3.933438 -3.597947 2.708562 ESP Fit Center 4336 is at -4.147058 -3.967948 2.708562 ESP Fit Center 4337 is at -3.933438 -4.337949 2.708562 ESP Fit Center 4338 is at -3.506197 -4.337949 2.708562 ESP Fit Center 4339 is at -2.886761 -3.967948 2.566560 ESP Fit Center 4340 is at -2.998369 -3.551419 2.566560 ESP Fit Center 4341 is at -3.303289 -3.246499 2.566560 ESP Fit Center 4342 is at -3.719817 -3.134891 2.566560 ESP Fit Center 4343 is at -4.136346 -3.246499 2.566560 ESP Fit Center 4344 is at -4.441266 -3.551419 2.566560 ESP Fit Center 4345 is at -4.552874 -3.967948 2.566560 ESP Fit Center 4346 is at -4.441266 -4.384476 2.566560 ESP Fit Center 4347 is at -4.136346 -4.689396 2.566560 ESP Fit Center 4348 is at -3.719817 -4.801005 2.566560 ESP Fit Center 4349 is at -3.303289 -4.689396 2.566560 ESP Fit Center 4350 is at -2.998369 -4.384476 2.566560 ESP Fit Center 4351 is at -2.522717 -3.967948 2.337817 ESP Fit Center 4352 is at -2.594911 -3.558515 2.337817 ESP Fit Center 4353 is at -2.802785 -3.198466 2.337817 ESP Fit Center 4354 is at -3.121267 -2.931228 2.337817 ESP Fit Center 4355 is at -3.927692 -2.789034 2.337817 ESP Fit Center 4356 is at -4.916918 -3.967948 2.337817 ESP Fit Center 4357 is at -4.844724 -4.377380 2.337817 ESP Fit Center 4358 is at -4.636850 -4.737429 2.337817 ESP Fit Center 4359 is at -4.318368 -5.004667 2.337817 ESP Fit Center 4360 is at -3.927692 -5.146862 2.337817 ESP Fit Center 4361 is at -3.511943 -5.146862 2.337817 ESP Fit Center 4362 is at -3.121267 -5.004667 2.337817 ESP Fit Center 4363 is at -2.802785 -4.737429 2.337817 ESP Fit Center 4364 is at -2.594911 -4.377380 2.337817 ESP Fit Center 4365 is at -2.218701 -3.967948 2.033801 ESP Fit Center 4366 is at -2.279507 -3.545034 2.033801 ESP Fit Center 4367 is at -2.456998 -3.156383 2.033801 ESP Fit Center 4368 is at -4.702840 -5.102416 2.033801 ESP Fit Center 4369 is at -4.343404 -5.333411 2.033801 ESP Fit Center 4370 is at -3.933449 -5.453785 2.033801 ESP Fit Center 4371 is at -3.506186 -5.453785 2.033801 ESP Fit Center 4372 is at -3.096231 -5.333411 2.033801 ESP Fit Center 4373 is at -2.736795 -5.102416 2.033801 ESP Fit Center 4374 is at -2.456998 -4.779513 2.033801 ESP Fit Center 4375 is at -2.279507 -4.390861 2.033801 ESP Fit Center 4376 is at -1.989957 -3.967948 1.669757 ESP Fit Center 4377 is at -2.040224 -3.553965 1.669757 ESP Fit Center 4378 is at -4.333234 -5.585395 1.669757 ESP Fit Center 4379 is at -3.928329 -5.685195 1.669757 ESP Fit Center 4380 is at -3.511306 -5.685195 1.669757 ESP Fit Center 4381 is at -3.106401 -5.585395 1.669757 ESP Fit Center 4382 is at -2.737145 -5.391595 1.669757 ESP Fit Center 4383 is at -2.424998 -5.115057 1.669757 ESP Fit Center 4384 is at -2.188102 -4.771854 1.669757 ESP Fit Center 4385 is at -2.040224 -4.381930 1.669757 ESP Fit Center 4386 is at -1.847956 -3.967948 1.263940 ESP Fit Center 4387 is at -1.894887 -3.551419 1.263940 ESP Fit Center 4388 is at -3.719817 -5.839809 1.263940 ESP Fit Center 4389 is at -3.303289 -5.792878 1.263940 ESP Fit Center 4390 is at -2.907647 -5.654437 1.263940 ESP Fit Center 4391 is at -2.552731 -5.431428 1.263940 ESP Fit Center 4392 is at -2.256337 -5.135034 1.263940 ESP Fit Center 4393 is at -2.033328 -4.780118 1.263940 ESP Fit Center 4394 is at -1.894887 -4.384476 1.263940 ESP Fit Center 4395 is at -1.799817 -3.967948 0.836700 ESP Fit Center 4396 is at -1.844706 -3.555204 0.836700 ESP Fit Center 4397 is at -3.206163 -5.817964 0.836700 ESP Fit Center 4398 is at -2.820473 -5.664291 0.836700 ESP Fit Center 4399 is at -2.476836 -5.431299 0.836700 ESP Fit Center 4400 is at -2.191319 -5.129882 0.836700 ESP Fit Center 4401 is at -1.977273 -4.774135 0.836700 ESP Fit Center 4402 is at -1.844706 -4.380691 0.836700 ESP Fit Center 4403 is at -1.847956 -3.967948 0.409460 ESP Fit Center 4404 is at -1.894887 -3.551419 0.409460 ESP Fit Center 4405 is at -2.552731 -5.431428 0.409460 ESP Fit Center 4406 is at -2.256337 -5.135034 0.409460 ESP Fit Center 4407 is at -2.033328 -4.780118 0.409460 ESP Fit Center 4408 is at -1.894887 -4.384476 0.409460 ESP Fit Center 4409 is at -1.887709 -3.947702 -0.419525 ESP Fit Center 4410 is at -1.934640 -3.531173 -0.419525 ESP Fit Center 4411 is at -2.592484 -5.411182 -0.419525 ESP Fit Center 4412 is at -2.296090 -5.114788 -0.419525 ESP Fit Center 4413 is at -2.073081 -4.759872 -0.419525 ESP Fit Center 4414 is at -1.934640 -4.364230 -0.419525 ESP Fit Center 4415 is at -1.839570 -3.947702 -0.846765 ESP Fit Center 4416 is at -1.884459 -3.534958 -0.846765 ESP Fit Center 4417 is at -3.245916 -5.797718 -0.846765 ESP Fit Center 4418 is at -2.860226 -5.644045 -0.846765 ESP Fit Center 4419 is at -2.516589 -5.411053 -0.846765 ESP Fit Center 4420 is at -2.231072 -5.109636 -0.846765 ESP Fit Center 4421 is at -2.017026 -4.753889 -0.846765 ESP Fit Center 4422 is at -1.884459 -4.360445 -0.846765 ESP Fit Center 4423 is at -1.887709 -3.947702 -1.274005 ESP Fit Center 4424 is at -1.934640 -3.531173 -1.274005 ESP Fit Center 4425 is at -3.759570 -5.819563 -1.274005 ESP Fit Center 4426 is at -3.343042 -5.772632 -1.274005 ESP Fit Center 4427 is at -2.947400 -5.634191 -1.274005 ESP Fit Center 4428 is at -2.592484 -5.411182 -1.274005 ESP Fit Center 4429 is at -2.296090 -5.114788 -1.274005 ESP Fit Center 4430 is at -2.073081 -4.759872 -1.274005 ESP Fit Center 4431 is at -1.934640 -4.364230 -1.274005 ESP Fit Center 4432 is at -2.029710 -3.947702 -1.679822 ESP Fit Center 4433 is at -2.079977 -3.533719 -1.679822 ESP Fit Center 4434 is at -4.372987 -5.565149 -1.679822 ESP Fit Center 4435 is at -3.968082 -5.664949 -1.679822 ESP Fit Center 4436 is at -3.551059 -5.664949 -1.679822 ESP Fit Center 4437 is at -3.146154 -5.565149 -1.679822 ESP Fit Center 4438 is at -2.776898 -5.371349 -1.679822 ESP Fit Center 4439 is at -2.464751 -5.094811 -1.679822 ESP Fit Center 4440 is at -2.227855 -4.751608 -1.679822 ESP Fit Center 4441 is at -2.079977 -4.361684 -1.679822 ESP Fit Center 4442 is at -2.258454 -3.947702 -2.043865 ESP Fit Center 4443 is at -2.319260 -3.524788 -2.043865 ESP Fit Center 4444 is at -2.496751 -3.136137 -2.043865 ESP Fit Center 4445 is at -4.742593 -5.082170 -2.043865 ESP Fit Center 4446 is at -4.383157 -5.313165 -2.043865 ESP Fit Center 4447 is at -3.973202 -5.433539 -2.043865 ESP Fit Center 4448 is at -3.545939 -5.433539 -2.043865 ESP Fit Center 4449 is at -3.135984 -5.313165 -2.043865 ESP Fit Center 4450 is at -2.776548 -5.082170 -2.043865 ESP Fit Center 4451 is at -2.496751 -4.759267 -2.043865 ESP Fit Center 4452 is at -2.319260 -4.370615 -2.043865 ESP Fit Center 4453 is at -2.562470 -3.947702 -2.347881 ESP Fit Center 4454 is at -2.634664 -3.538269 -2.347881 ESP Fit Center 4455 is at -2.842538 -3.178220 -2.347881 ESP Fit Center 4456 is at -3.161020 -2.910982 -2.347881 ESP Fit Center 4457 is at -3.551696 -2.768788 -2.347881 ESP Fit Center 4458 is at -3.967445 -2.768788 -2.347881 ESP Fit Center 4459 is at -4.358121 -2.910982 -2.347881 ESP Fit Center 4460 is at -4.676603 -3.178220 -2.347881 ESP Fit Center 4461 is at -4.884477 -3.538269 -2.347881 ESP Fit Center 4462 is at -4.956671 -3.947702 -2.347881 ESP Fit Center 4463 is at -4.884477 -4.357134 -2.347881 ESP Fit Center 4464 is at -4.676603 -4.717183 -2.347881 ESP Fit Center 4465 is at -4.358121 -4.984421 -2.347881 ESP Fit Center 4466 is at -3.967445 -5.126615 -2.347881 ESP Fit Center 4467 is at -3.551696 -5.126615 -2.347881 ESP Fit Center 4468 is at -3.161020 -4.984421 -2.347881 ESP Fit Center 4469 is at -2.842538 -4.717183 -2.347881 ESP Fit Center 4470 is at -2.634664 -4.357134 -2.347881 ESP Fit Center 4471 is at -2.926514 -3.947702 -2.576625 ESP Fit Center 4472 is at -3.038122 -3.531173 -2.576625 ESP Fit Center 4473 is at -3.343042 -3.226253 -2.576625 ESP Fit Center 4474 is at -3.759570 -3.114645 -2.576625 ESP Fit Center 4475 is at -4.176099 -3.226253 -2.576625 ESP Fit Center 4476 is at -4.481019 -3.531173 -2.576625 ESP Fit Center 4477 is at -4.592627 -3.947702 -2.576625 ESP Fit Center 4478 is at -4.481019 -4.364230 -2.576625 ESP Fit Center 4479 is at -4.176099 -4.669150 -2.576625 ESP Fit Center 4480 is at -3.759570 -4.780758 -2.576625 ESP Fit Center 4481 is at -3.343042 -4.669150 -2.576625 ESP Fit Center 4482 is at -3.038122 -4.364230 -2.576625 ESP Fit Center 4483 is at -3.332330 -3.947702 -2.718626 ESP Fit Center 4484 is at -3.545950 -3.577701 -2.718626 ESP Fit Center 4485 is at -3.973191 -3.577701 -2.718626 ESP Fit Center 4486 is at -4.186811 -3.947702 -2.718626 ESP Fit Center 4487 is at -3.973191 -4.317703 -2.718626 ESP Fit Center 4488 is at -3.545950 -4.317703 -2.718626 ESP Fit Center 4489 is at -3.759570 -3.947702 -2.766765 ESP Fit Center 4490 is at 4.115663 0.786939 -2.633770 ESP Fit Center 4491 is at 6.964727 1.124032 2.107470 ESP Fit Center 4492 is at 6.910650 0.713281 2.107470 ESP Fit Center 4493 is at 7.286895 1.124032 1.832312 ESP Fit Center 4494 is at 7.239027 1.548866 1.832312 ESP Fit Center 4495 is at 7.097826 1.952398 1.832312 ESP Fit Center 4496 is at 7.239027 0.699197 1.832312 ESP Fit Center 4497 is at 7.215295 2.304978 1.510144 ESP Fit Center 4498 is at 6.958592 2.631403 1.510144 ESP Fit Center 4499 is at 7.220593 2.670397 1.148898 ESP Fit Center 4500 is at 6.924072 2.966918 1.148898 ESP Fit Center 4501 is at 6.580565 3.207444 1.148898 ESP Fit Center 4502 is at 7.116866 3.013262 0.757470 ESP Fit Center 4503 is at 6.782189 3.273752 0.757470 ESP Fit Center 4504 is at 6.409201 3.475603 0.757470 ESP Fit Center 4505 is at 6.008077 3.613309 0.757470 ESP Fit Center 4506 is at 5.589758 3.683114 0.757470 ESP Fit Center 4507 is at 7.263389 3.009715 0.345497 ESP Fit Center 4508 is at 6.945188 3.281485 0.345497 ESP Fit Center 4509 is at 6.588389 3.500131 0.345497 ESP Fit Center 4510 is at 6.201780 3.660270 0.345497 ESP Fit Center 4511 is at 5.794879 3.757958 0.345497 ESP Fit Center 4512 is at 5.377706 3.790790 0.345497 ESP Fit Center 4513 is at 4.960533 3.757958 0.345497 ESP Fit Center 4514 is at 4.553633 3.660270 0.345497 ESP Fit Center 4515 is at 7.014515 3.271323 -0.076876 ESP Fit Center 4516 is at 6.667550 3.496015 -0.076876 ESP Fit Center 4517 is at 6.290352 3.665110 -0.076876 ESP Fit Center 4518 is at 5.891762 3.774644 -0.076876 ESP Fit Center 4519 is at 5.481124 3.822051 -0.076876 ESP Fit Center 4520 is at 6.945188 3.281485 -0.499249 ESP Fit Center 4521 is at 6.588389 3.500131 -0.499249 ESP Fit Center 4522 is at 6.201780 3.660270 -0.499249 ESP Fit Center 4523 is at 7.116866 3.013262 -0.911222 ESP Fit Center 4524 is at 6.782189 3.273752 -0.911222 ESP Fit Center 4525 is at 6.409201 3.475603 -0.911222 ESP Fit Center 4526 is at 6.924072 2.966918 -1.302651 ESP Fit Center 4527 is at 6.580565 3.207444 -1.302651 ESP Fit Center 4528 is at 6.958592 2.631403 -1.663897 ESP Fit Center 4529 is at 6.870370 2.314391 -1.986065 ESP Fit Center 4530 is at 6.910650 1.534783 -2.261222 ESP Fit Center 4531 is at 6.752106 1.917542 -2.261222 ESP Fit Center 4532 is at 6.752106 0.330522 -2.261222 ESP Fit Center 4533 is at 6.603481 1.124032 -2.482594 ESP Fit Center 4534 is at 6.529557 1.543271 -2.482594 ESP Fit Center 4535 is at 6.529557 0.704792 -2.482594 ESP Fit Center 4536 is at 6.212052 1.124032 -2.644729 ESP Fit Center 4537 is at 6.100271 0.706859 -2.644729 ESP Fit Center 4538 is at 5.800079 1.124032 -2.743635 ESP Fit Center 4539 is at 5.588893 0.758246 -2.743635 ESP Fit Center 4540 is at 5.308737 -1.173089 3.290654 ESP Fit Center 4541 is at 5.723515 -1.173089 3.256285 ESP Fit Center 4542 is at 5.516126 -0.813880 3.256285 ESP Fit Center 4543 is at 5.101347 -0.813880 3.256285 ESP Fit Center 4544 is at 4.893958 -1.173089 3.256285 ESP Fit Center 4545 is at 5.101347 -1.532298 3.256285 ESP Fit Center 4546 is at 5.516126 -1.532298 3.256285 ESP Fit Center 4547 is at 6.126979 -1.173089 3.154114 ESP Fit Center 4548 is at 6.017356 -0.763968 3.154114 ESP Fit Center 4549 is at 5.717858 -0.464470 3.154114 ESP Fit Center 4550 is at 5.308737 -0.354846 3.154114 ESP Fit Center 4551 is at 4.899615 -0.464470 3.154114 ESP Fit Center 4552 is at 4.600118 -0.763968 3.154114 ESP Fit Center 4553 is at 4.490494 -1.173089 3.154114 ESP Fit Center 4554 is at 4.600118 -1.582210 3.154114 ESP Fit Center 4555 is at 4.899615 -1.881708 3.154114 ESP Fit Center 4556 is at 5.308737 -1.991332 3.154114 ESP Fit Center 4557 is at 5.717858 -1.881708 3.154114 ESP Fit Center 4558 is at 6.017356 -1.582210 3.154114 ESP Fit Center 4559 is at 6.508124 -1.173089 2.986928 ESP Fit Center 4560 is at 6.435792 -0.762874 2.986928 ESP Fit Center 4561 is at 6.227521 -0.402138 2.986928 ESP Fit Center 4562 is at 5.908430 -0.134389 2.986928 ESP Fit Center 4563 is at 5.517008 0.008077 2.986928 ESP Fit Center 4564 is at 5.100465 0.008077 2.986928 ESP Fit Center 4565 is at 4.709043 -0.134389 2.986928 ESP Fit Center 4566 is at 4.389953 -0.402138 2.986928 ESP Fit Center 4567 is at 4.181681 -0.762874 2.986928 ESP Fit Center 4568 is at 4.109349 -1.173089 2.986928 ESP Fit Center 4569 is at 4.181681 -1.583304 2.986928 ESP Fit Center 4570 is at 4.389953 -1.944040 2.986928 ESP Fit Center 4571 is at 4.709043 -2.211789 2.986928 ESP Fit Center 4572 is at 5.100465 -2.354255 2.986928 ESP Fit Center 4573 is at 5.517008 -2.354255 2.986928 ESP Fit Center 4574 is at 5.908430 -2.211789 2.986928 ESP Fit Center 4575 is at 6.227521 -1.944040 2.986928 ESP Fit Center 4576 is at 6.435792 -1.583304 2.986928 ESP Fit Center 4577 is at 6.856553 -1.173089 2.759288 ESP Fit Center 4578 is at 6.799155 -0.755493 2.759288 ESP Fit Center 4579 is at 6.631221 -0.368869 2.759288 ESP Fit Center 4580 is at 6.365203 -0.041889 2.759288 ESP Fit Center 4581 is at 6.020833 0.201194 2.759288 ESP Fit Center 4582 is at 5.623649 0.342353 2.759288 ESP Fit Center 4583 is at 5.203110 0.371119 2.759288 ESP Fit Center 4584 is at 4.790405 0.285358 2.759288 ESP Fit Center 4585 is at 4.416142 0.091430 2.759288 ESP Fit Center 4586 is at 4.108078 -0.196281 2.759288 ESP Fit Center 4587 is at 3.889062 -0.556437 2.759288 ESP Fit Center 4588 is at 3.775337 -0.962328 2.759288 ESP Fit Center 4589 is at 3.775337 -1.383850 2.759288 ESP Fit Center 4590 is at 3.889062 -1.789741 2.759288 ESP Fit Center 4591 is at 4.108078 -2.149897 2.759288 ESP Fit Center 4592 is at 4.416142 -2.437608 2.759288 ESP Fit Center 4593 is at 4.790405 -2.631536 2.759288 ESP Fit Center 4594 is at 5.203110 -2.717297 2.759288 ESP Fit Center 4595 is at 5.623649 -2.688531 2.759288 ESP Fit Center 4596 is at 6.020833 -2.547372 2.759288 ESP Fit Center 4597 is at 6.365203 -2.304289 2.759288 ESP Fit Center 4598 is at 6.631221 -1.977309 2.759288 ESP Fit Center 4599 is at 6.799155 -1.590685 2.759288 ESP Fit Center 4600 is at 6.729002 0.018655 2.477404 ESP Fit Center 4601 is at 6.415883 0.314067 2.477404 ESP Fit Center 4602 is at 4.036428 0.175479 2.477404 ESP Fit Center 4603 is at 3.467249 -0.957850 2.477404 ESP Fit Center 4604 is at 3.467249 -1.388328 2.477404 ESP Fit Center 4605 is at 3.566524 -1.807203 2.477404 ESP Fit Center 4606 is at 3.759722 -2.191892 2.477404 ESP Fit Center 4607 is at 4.036428 -2.521657 2.477404 ESP Fit Center 4608 is at 4.381725 -2.778721 2.477404 ESP Fit Center 4609 is at 4.776996 -2.949225 2.477404 ESP Fit Center 4610 is at 5.200935 -3.023977 2.477404 ESP Fit Center 4611 is at 5.630685 -2.998946 2.477404 ESP Fit Center 4612 is at 6.043078 -2.875484 2.477404 ESP Fit Center 4613 is at 6.415883 -2.660245 2.477404 ESP Fit Center 4614 is at 6.729002 -2.364833 2.477404 ESP Fit Center 4615 is at 6.762222 0.355977 2.148964 ESP Fit Center 4616 is at 4.379655 -3.067151 2.148964 ESP Fit Center 4617 is at 4.779945 -3.215402 2.148964 ESP Fit Center 4618 is at 5.201884 -3.280041 2.148964 ESP Fit Center 4619 is at 5.628198 -3.258421 2.148964 ESP Fit Center 4620 is at 6.041432 -3.151427 2.148964 ESP Fit Center 4621 is at 6.424671 -2.963439 2.148964 ESP Fit Center 4622 is at 4.677191 -3.392741 1.782927 ESP Fit Center 4623 is at 5.095804 -3.470993 1.782927 ESP Fit Center 4624 is at 5.521669 -3.470993 1.782927 ESP Fit Center 4625 is at 5.940282 -3.392741 1.782927 ESP Fit Center 4626 is at 6.337389 -3.238901 1.782927 ESP Fit Center 4627 is at 4.884533 -3.578865 1.389278 ESP Fit Center 4628 is at 5.308737 -3.615978 1.389278 ESP Fit Center 4629 is at 5.732940 -3.578865 1.389278 ESP Fit Center 4630 is at 6.144254 -3.468653 1.389278 ESP Fit Center 4631 is at 6.530181 -3.288693 1.389278 ESP Fit Center 4632 is at 5.415323 -3.682219 0.978754 ESP Fit Center 4633 is at 5.837835 -3.628114 0.978754 ESP Fit Center 4634 is at 6.245126 -3.503383 0.978754 ESP Fit Center 4635 is at 5.415323 -3.682219 0.562554 ESP Fit Center 4636 is at 5.837835 -3.628114 0.562554 ESP Fit Center 4637 is at 6.245126 -3.503383 0.562554 ESP Fit Center 4638 is at 5.732940 -3.578865 0.152031 ESP Fit Center 4639 is at 6.144254 -3.468653 0.152031 ESP Fit Center 4640 is at 5.940282 -3.392741 -0.241618 ESP Fit Center 4641 is at 6.337389 -3.238901 -0.241618 ESP Fit Center 4642 is at 5.628198 -3.258421 -0.607655 ESP Fit Center 4643 is at 6.041432 -3.151427 -0.607655 ESP Fit Center 4644 is at 5.630685 -2.998946 -0.936095 ESP Fit Center 4645 is at 6.043078 -2.875484 -0.936095 ESP Fit Center 4646 is at 1.177126 -1.476664 2.597517 ESP Fit Center 4647 is at 1.599500 -1.476664 2.564275 ESP Fit Center 4648 is at 1.388313 -1.110878 2.564275 ESP Fit Center 4649 is at 0.965940 -1.110878 2.564275 ESP Fit Center 4650 is at 0.754753 -1.476664 2.564275 ESP Fit Center 4651 is at 0.965940 -1.842449 2.564275 ESP Fit Center 4652 is at 1.388313 -1.842449 2.564275 ESP Fit Center 4653 is at 1.899691 -1.059491 2.465369 ESP Fit Center 4654 is at 1.594299 -0.754099 2.465369 ESP Fit Center 4655 is at 0.342781 -1.476664 2.465369 ESP Fit Center 4656 is at 0.454562 -1.893837 2.465369 ESP Fit Center 4657 is at 0.759954 -2.199228 2.465369 ESP Fit Center 4658 is at 1.177126 -2.311010 2.465369 ESP Fit Center 4659 is at 1.594299 -2.199228 2.465369 ESP Fit Center 4660 is at 1.899691 -1.893837 2.465369 ESP Fit Center 4661 is at 0.025275 -1.895903 2.303234 ESP Fit Center 4662 is at 0.238129 -2.264576 2.303234 ESP Fit Center 4663 is at 0.564239 -2.538215 2.303234 ESP Fit Center 4664 is at 0.964273 -2.683816 2.303234 ESP Fit Center 4665 is at 1.389980 -2.683816 2.303234 ESP Fit Center 4666 is at 1.790014 -2.538215 2.303234 ESP Fit Center 4667 is at -0.197273 -2.270174 2.081863 ESP Fit Center 4668 is at 0.054934 -2.598856 2.081863 ESP Fit Center 4669 is at 0.383616 -2.851063 2.081863 ESP Fit Center 4670 is at 0.766375 -3.009607 2.081863 ESP Fit Center 4671 is at 1.177126 -3.063684 2.081863 ESP Fit Center 4672 is at 1.587878 -3.009607 2.081863 ESP Fit Center 4673 is at -0.315537 -2.667023 1.806705 ESP Fit Center 4674 is at -0.013233 -2.969327 1.806705 ESP Fit Center 4675 is at 0.348761 -3.196783 1.806705 ESP Fit Center 4676 is at 0.752292 -3.337985 1.806705 ESP Fit Center 4677 is at 1.177126 -3.385852 1.806705 ESP Fit Center 4678 is at 1.601961 -3.337985 1.806705 ESP Fit Center 4679 is at -0.539885 -2.826937 1.484537 ESP Fit Center 4680 is at -0.253316 -3.127482 1.484537 ESP Fit Center 4681 is at 0.084954 -3.368363 1.484537 ESP Fit Center 4682 is at 0.462697 -3.540872 1.484537 ESP Fit Center 4683 is at 0.866262 -3.638776 1.484537 ESP Fit Center 4684 is at 1.281062 -3.658535 1.484537 ESP Fit Center 4685 is at -0.665760 -3.023029 1.123291 ESP Fit Center 4686 is at -0.369239 -3.319550 1.123291 ESP Fit Center 4687 is at -0.025732 -3.560076 1.123291 ESP Fit Center 4688 is at 0.354323 -3.737299 1.123291 ESP Fit Center 4689 is at 0.759378 -3.845833 1.123291 ESP Fit Center 4690 is at 1.177126 -3.882381 1.123291 ESP Fit Center 4691 is at -0.562033 -3.365894 0.731863 ESP Fit Center 4692 is at -0.227356 -3.626384 0.731863 ESP Fit Center 4693 is at 0.145632 -3.828235 0.731863 ESP Fit Center 4694 is at 0.546756 -3.965941 0.731863 ESP Fit Center 4695 is at 0.965075 -4.035746 0.731863 ESP Fit Center 4696 is at 1.389178 -4.035746 0.731863 ESP Fit Center 4697 is at -0.708557 -3.362347 0.319890 ESP Fit Center 4698 is at -0.390355 -3.634117 0.319890 ESP Fit Center 4699 is at -0.033557 -3.852763 0.319890 ESP Fit Center 4700 is at 0.353053 -4.012902 0.319890 ESP Fit Center 4701 is at 0.759954 -4.110590 0.319890 ESP Fit Center 4702 is at 1.177126 -4.143422 0.319890 ESP Fit Center 4703 is at -0.619253 -3.492357 -0.102483 ESP Fit Center 4704 is at -0.290506 -3.742950 -0.102483 ESP Fit Center 4705 is at 0.072641 -3.940423 -0.102483 ESP Fit Center 4706 is at 0.461676 -4.080148 -0.102483 ESP Fit Center 4707 is at 0.867481 -4.158849 -0.102483 ESP Fit Center 4708 is at -0.708557 -3.362347 -0.524856 ESP Fit Center 4709 is at -0.390355 -3.634117 -0.524856 ESP Fit Center 4710 is at -0.033557 -3.852763 -0.524856 ESP Fit Center 4711 is at 0.353053 -4.012902 -0.524856 ESP Fit Center 4712 is at 0.759954 -4.110590 -0.524856 ESP Fit Center 4713 is at 1.177126 -4.143422 -0.524856 ESP Fit Center 4714 is at -0.562033 -3.365894 -0.936829 ESP Fit Center 4715 is at -0.227356 -3.626384 -0.936829 ESP Fit Center 4716 is at 0.145632 -3.828235 -0.936829 ESP Fit Center 4717 is at 0.546756 -3.965941 -0.936829 ESP Fit Center 4718 is at 0.965075 -4.035746 -0.936829 ESP Fit Center 4719 is at -0.665760 -3.023029 -1.328258 ESP Fit Center 4720 is at -0.369239 -3.319550 -1.328258 ESP Fit Center 4721 is at -0.025732 -3.560076 -1.328258 ESP Fit Center 4722 is at 0.354323 -3.737299 -1.328258 ESP Fit Center 4723 is at 0.759378 -3.845833 -1.328258 ESP Fit Center 4724 is at 1.177126 -3.882381 -1.328258 ESP Fit Center 4725 is at -0.539885 -2.826937 -1.689503 ESP Fit Center 4726 is at -0.253316 -3.127482 -1.689503 ESP Fit Center 4727 is at 0.084954 -3.368363 -1.689503 ESP Fit Center 4728 is at 0.462697 -3.540872 -1.689503 ESP Fit Center 4729 is at 0.866262 -3.638776 -1.689503 ESP Fit Center 4730 is at 1.281062 -3.658535 -1.689503 ESP Fit Center 4731 is at -0.542993 -2.305029 -2.011671 ESP Fit Center 4732 is at -0.315537 -2.667023 -2.011671 ESP Fit Center 4733 is at -0.013233 -2.969327 -2.011671 ESP Fit Center 4734 is at 0.348761 -3.196783 -2.011671 ESP Fit Center 4735 is at 0.752292 -3.337985 -2.011671 ESP Fit Center 4736 is at 1.177126 -3.385852 -2.011671 ESP Fit Center 4737 is at 1.601961 -3.337985 -2.011671 ESP Fit Center 4738 is at -0.355817 -1.887415 -2.286829 ESP Fit Center 4739 is at -0.197273 -2.270174 -2.286829 ESP Fit Center 4740 is at 0.054934 -2.598856 -2.286829 ESP Fit Center 4741 is at 0.383616 -2.851063 -2.286829 ESP Fit Center 4742 is at 0.766375 -3.009607 -2.286829 ESP Fit Center 4743 is at 1.177126 -3.063684 -2.286829 ESP Fit Center 4744 is at 1.587878 -3.009607 -2.286829 ESP Fit Center 4745 is at 1.790014 -0.415112 -2.508201 ESP Fit Center 4746 is at -0.048648 -1.476664 -2.508201 ESP Fit Center 4747 is at 0.025275 -1.895903 -2.508201 ESP Fit Center 4748 is at 0.238129 -2.264576 -2.508201 ESP Fit Center 4749 is at 0.564239 -2.538215 -2.508201 ESP Fit Center 4750 is at 0.964273 -2.683816 -2.508201 ESP Fit Center 4751 is at 1.389980 -2.683816 -2.508201 ESP Fit Center 4752 is at 1.790014 -2.538215 -2.508201 ESP Fit Center 4753 is at 1.594299 -0.754099 -2.670336 ESP Fit Center 4754 is at 1.177126 -0.642318 -2.670336 ESP Fit Center 4755 is at 0.342781 -1.476664 -2.670336 ESP Fit Center 4756 is at 0.454562 -1.893837 -2.670336 ESP Fit Center 4757 is at 0.759954 -2.199228 -2.670336 ESP Fit Center 4758 is at 1.177126 -2.311010 -2.670336 ESP Fit Center 4759 is at 1.594299 -2.199228 -2.670336 ESP Fit Center 4760 is at 1.599500 -1.476664 -2.769242 ESP Fit Center 4761 is at 1.388313 -1.110878 -2.769242 ESP Fit Center 4762 is at 0.965940 -1.110878 -2.769242 ESP Fit Center 4763 is at 0.754753 -1.476664 -2.769242 ESP Fit Center 4764 is at 0.965940 -1.842449 -2.769242 ESP Fit Center 4765 is at 1.388313 -1.842449 -2.769242 ESP Fit Center 4766 is at 1.177126 -1.476664 -2.802483 ESP Fit Center 4767 is at 1.169309 0.892955 2.642296 ESP Fit Center 4768 is at 1.591682 0.892955 2.609055 ESP Fit Center 4769 is at 1.380495 1.258741 2.609055 ESP Fit Center 4770 is at 0.958122 1.258741 2.609055 ESP Fit Center 4771 is at 0.746935 0.892955 2.609055 ESP Fit Center 4772 is at 0.958122 0.527169 2.609055 ESP Fit Center 4773 is at 1.380495 0.527169 2.609055 ESP Fit Center 4774 is at 1.586481 1.615520 2.510149 ESP Fit Center 4775 is at 1.169309 1.727301 2.510149 ESP Fit Center 4776 is at 0.752136 1.615520 2.510149 ESP Fit Center 4777 is at 0.446744 1.310128 2.510149 ESP Fit Center 4778 is at 0.334963 0.892955 2.510149 ESP Fit Center 4779 is at 0.446744 0.475782 2.510149 ESP Fit Center 4780 is at 1.586481 0.170391 2.510149 ESP Fit Center 4781 is at 1.891873 0.475782 2.510149 ESP Fit Center 4782 is at 1.782196 1.954507 2.348014 ESP Fit Center 4783 is at 1.382162 2.100107 2.348014 ESP Fit Center 4784 is at -0.056466 0.892955 2.348014 ESP Fit Center 4785 is at 1.782196 -0.168596 2.348014 ESP Fit Center 4786 is at 1.382162 2.100107 -2.463422 ESP Fit Center 4787 is at 0.017457 1.312195 -2.463422 ESP Fit Center 4788 is at -0.056466 0.892955 -2.463422 ESP Fit Center 4789 is at 1.782196 -0.168596 -2.463422 ESP Fit Center 4790 is at 1.586481 1.615520 -2.625557 ESP Fit Center 4791 is at 1.169309 1.727301 -2.625557 ESP Fit Center 4792 is at 0.752136 1.615520 -2.625557 ESP Fit Center 4793 is at 0.446744 1.310128 -2.625557 ESP Fit Center 4794 is at 0.334963 0.892955 -2.625557 ESP Fit Center 4795 is at 0.446744 0.475782 -2.625557 ESP Fit Center 4796 is at 1.586481 0.170391 -2.625557 ESP Fit Center 4797 is at 1.591682 0.892955 -2.724462 ESP Fit Center 4798 is at 1.380495 1.258741 -2.724462 ESP Fit Center 4799 is at 0.958122 1.258741 -2.724462 ESP Fit Center 4800 is at 0.746935 0.892955 -2.724462 ESP Fit Center 4801 is at 0.958122 0.527169 -2.724462 ESP Fit Center 4802 is at 1.380495 0.527169 -2.724462 ESP Fit Center 4803 is at 1.169309 0.892955 -2.757704 ESP Fit Center 4804 is at 2.505539 0.945744 2.616307 ESP Fit Center 4805 is at 2.927912 0.945744 2.583066 ESP Fit Center 4806 is at 2.716726 1.311530 2.583066 ESP Fit Center 4807 is at 2.294352 1.311530 2.583066 ESP Fit Center 4808 is at 2.083166 0.945744 2.583066 ESP Fit Center 4809 is at 2.294352 0.579959 2.583066 ESP Fit Center 4810 is at 2.716726 0.579959 2.583066 ESP Fit Center 4811 is at 3.339885 0.945744 2.484160 ESP Fit Center 4812 is at 3.228104 1.362917 2.484160 ESP Fit Center 4813 is at 2.922712 1.668309 2.484160 ESP Fit Center 4814 is at 2.505539 1.780090 2.484160 ESP Fit Center 4815 is at 2.088366 1.668309 2.484160 ESP Fit Center 4816 is at 2.088366 0.223180 2.484160 ESP Fit Center 4817 is at 2.505539 0.111399 2.484160 ESP Fit Center 4818 is at 3.228104 0.528572 2.484160 ESP Fit Center 4819 is at 3.444537 1.733657 2.322025 ESP Fit Center 4820 is at 3.118426 2.007296 2.322025 ESP Fit Center 4821 is at 2.718393 2.152897 2.322025 ESP Fit Center 4822 is at 2.292686 2.152897 2.322025 ESP Fit Center 4823 is at 1.892652 2.007296 2.322025 ESP Fit Center 4824 is at 3.299049 2.320144 2.100653 ESP Fit Center 4825 is at 2.916290 2.478688 2.100653 ESP Fit Center 4826 is at 2.505539 2.532765 2.100653 ESP Fit Center 4827 is at 2.094788 2.478688 2.100653 ESP Fit Center 4828 is at 2.505539 2.854933 1.825495 ESP Fit Center 4829 is at 2.080705 2.807065 1.825495 ESP Fit Center 4830 is at 2.505539 2.854933 -1.992881 ESP Fit Center 4831 is at 2.080705 2.807065 -1.992881 ESP Fit Center 4832 is at 3.299049 2.320144 -2.268039 ESP Fit Center 4833 is at 2.916290 2.478688 -2.268039 ESP Fit Center 4834 is at 2.505539 2.532765 -2.268039 ESP Fit Center 4835 is at 2.094788 2.478688 -2.268039 ESP Fit Center 4836 is at 3.444537 1.733657 -2.489410 ESP Fit Center 4837 is at 3.118426 2.007296 -2.489410 ESP Fit Center 4838 is at 2.718393 2.152897 -2.489410 ESP Fit Center 4839 is at 2.292686 2.152897 -2.489410 ESP Fit Center 4840 is at 1.892652 2.007296 -2.489410 ESP Fit Center 4841 is at 1.892652 -0.115807 -2.489410 ESP Fit Center 4842 is at 3.339885 0.945744 -2.651545 ESP Fit Center 4843 is at 3.228104 1.362917 -2.651545 ESP Fit Center 4844 is at 2.922712 1.668309 -2.651545 ESP Fit Center 4845 is at 2.505539 1.780090 -2.651545 ESP Fit Center 4846 is at 2.088366 1.668309 -2.651545 ESP Fit Center 4847 is at 1.782974 1.362917 -2.651545 ESP Fit Center 4848 is at 2.088366 0.223180 -2.651545 ESP Fit Center 4849 is at 2.927912 0.945744 -2.750451 ESP Fit Center 4850 is at 2.716726 1.311530 -2.750451 ESP Fit Center 4851 is at 2.294352 1.311530 -2.750451 ESP Fit Center 4852 is at 2.083166 0.945744 -2.750451 ESP Fit Center 4853 is at 2.294352 0.579959 -2.750451 ESP Fit Center 4854 is at 2.716726 0.579959 -2.750451 ESP Fit Center 4855 is at 2.505539 0.945744 -2.783693 ESP Fit Center 4856 is at 3.267471 -0.261700 2.575526 ESP Fit Center 4857 is at 3.689844 -0.261700 2.542284 ESP Fit Center 4858 is at 3.478658 0.104086 2.542284 ESP Fit Center 4859 is at 3.056285 0.104086 2.542284 ESP Fit Center 4860 is at 2.845098 -0.261700 2.542284 ESP Fit Center 4861 is at 3.056285 -0.627486 2.542284 ESP Fit Center 4862 is at 3.478658 -0.627486 2.542284 ESP Fit Center 4863 is at 3.684644 0.460865 2.443378 ESP Fit Center 4864 is at 2.433125 -0.261700 2.443378 ESP Fit Center 4865 is at 2.544907 -0.678873 2.443378 ESP Fit Center 4866 is at 2.041697 -0.261700 -2.530192 ESP Fit Center 4867 is at 3.684644 0.460865 -2.692327 ESP Fit Center 4868 is at 3.267471 0.572646 -2.692327 ESP Fit Center 4869 is at 2.544907 0.155473 -2.692327 ESP Fit Center 4870 is at 2.433125 -0.261700 -2.692327 ESP Fit Center 4871 is at 3.478658 0.104086 -2.791233 ESP Fit Center 4872 is at 3.056285 0.104086 -2.791233 ESP Fit Center 4873 is at 2.845098 -0.261700 -2.791233 ESP Fit Center 4874 is at 3.056285 -0.627486 -2.791233 ESP Fit Center 4875 is at 3.478658 -0.627486 -2.791233 ESP Fit Center 4876 is at 3.267471 -0.261700 -2.824474 ESP Fit Center 4877 is at 2.588242 -1.481403 2.559839 ESP Fit Center 4878 is at 3.010615 -1.481403 2.526598 ESP Fit Center 4879 is at 2.799429 -1.115617 2.526598 ESP Fit Center 4880 is at 2.377056 -1.115617 2.526598 ESP Fit Center 4881 is at 2.165869 -1.481403 2.526598 ESP Fit Center 4882 is at 2.377056 -1.847189 2.526598 ESP Fit Center 4883 is at 2.799429 -1.847189 2.526598 ESP Fit Center 4884 is at 3.422588 -1.481403 2.427692 ESP Fit Center 4885 is at 2.171069 -0.758838 2.427692 ESP Fit Center 4886 is at 2.171069 -2.203968 2.427692 ESP Fit Center 4887 is at 2.588242 -2.315749 2.427692 ESP Fit Center 4888 is at 3.005415 -2.203968 2.427692 ESP Fit Center 4889 is at 3.310807 -1.898576 2.427692 ESP Fit Center 4890 is at 1.975355 -0.419851 2.265557 ESP Fit Center 4891 is at 1.975355 -2.542955 2.265557 ESP Fit Center 4892 is at 2.375389 -2.688555 2.265557 ESP Fit Center 4893 is at 1.975355 -0.419851 -2.545878 ESP Fit Center 4894 is at 1.975355 -2.542955 -2.545878 ESP Fit Center 4895 is at 3.422588 -1.481403 -2.708013 ESP Fit Center 4896 is at 3.310807 -1.064230 -2.708013 ESP Fit Center 4897 is at 2.171069 -0.758838 -2.708013 ESP Fit Center 4898 is at 1.865678 -1.064230 -2.708013 ESP Fit Center 4899 is at 1.865678 -1.898576 -2.708013 ESP Fit Center 4900 is at 2.171069 -2.203968 -2.708013 ESP Fit Center 4901 is at 2.588242 -2.315749 -2.708013 ESP Fit Center 4902 is at 3.005415 -2.203968 -2.708013 ESP Fit Center 4903 is at 3.310807 -1.898576 -2.708013 ESP Fit Center 4904 is at 3.010615 -1.481403 -2.806919 ESP Fit Center 4905 is at 2.799429 -1.115617 -2.806919 ESP Fit Center 4906 is at 2.377056 -1.115617 -2.806919 ESP Fit Center 4907 is at 2.165869 -1.481403 -2.806919 ESP Fit Center 4908 is at 2.377056 -1.847189 -2.806919 ESP Fit Center 4909 is at 2.799429 -1.847189 -2.806919 ESP Fit Center 4910 is at 2.588242 -1.481403 -2.840161 ESP Fit Center 4911 is at 5.864733 -2.645645 -1.210290 ESP Fit Center 4912 is at 6.220360 -2.440324 -1.210290 ESP Fit Center 4913 is at 7.085933 -0.680840 -1.631685 ESP Fit Center 4914 is at 5.380735 -2.758630 -1.631685 ESP Fit Center 4915 is at 5.778150 -2.638075 -1.631685 ESP Fit Center 4916 is at 6.144410 -2.442305 -1.631685 ESP Fit Center 4917 is at 6.465440 -2.178843 -1.631685 ESP Fit Center 4918 is at 6.728902 -1.857813 -1.631685 ESP Fit Center 4919 is at 6.924672 -1.491553 -1.631685 ESP Fit Center 4920 is at 7.045227 -1.094138 -1.631685 ESP Fit Center 4921 is at 6.963017 -0.680840 -2.036886 ESP Fit Center 4922 is at 6.919409 -0.265935 -2.036886 ESP Fit Center 4923 is at 5.176032 -2.665488 -2.036886 ESP Fit Center 4924 is at 5.584105 -2.578749 -2.036886 ESP Fit Center 4925 is at 5.965227 -2.409063 -2.036886 ESP Fit Center 4926 is at 6.302741 -2.163845 -2.036886 ESP Fit Center 4927 is at 6.581895 -1.853812 -2.036886 ESP Fit Center 4928 is at 6.790490 -1.492515 -2.036886 ESP Fit Center 4929 is at 6.919409 -1.095744 -2.036886 ESP Fit Center 4930 is at 6.763411 -0.680840 -2.410322 ESP Fit Center 4931 is at 6.715001 -0.266660 -2.410322 ESP Fit Center 4932 is at 6.572378 0.125192 -2.410322 ESP Fit Center 4933 is at 4.452346 -2.401364 -2.410322 ESP Fit Center 4934 is at 4.863010 -2.473776 -2.410322 ESP Fit Center 4935 is at 5.279305 -2.449529 -2.410322 ESP Fit Center 4936 is at 5.678786 -2.329932 -2.410322 ESP Fit Center 4937 is at 6.039919 -2.121433 -2.410322 ESP Fit Center 4938 is at 6.343233 -1.835270 -2.410322 ESP Fit Center 4939 is at 6.572378 -1.486872 -2.410322 ESP Fit Center 4940 is at 6.715001 -1.095020 -2.410322 ESP Fit Center 4941 is at 6.494788 -0.680840 -2.737640 ESP Fit Center 4942 is at 6.438149 -0.268766 -2.737640 ESP Fit Center 4943 is at 6.272435 0.112747 -2.737640 ESP Fit Center 4944 is at 6.009935 0.435403 -2.737640 ESP Fit Center 4945 is at 5.670118 0.675272 -2.737640 ESP Fit Center 4946 is at 4.455958 0.758323 -2.737640 ESP Fit Center 4947 is at 4.086644 0.566960 -2.737640 ESP Fit Center 4948 is at 3.782654 0.283053 -2.737640 ESP Fit Center 4949 is at 3.566534 -1.289338 -2.737640 ESP Fit Center 4950 is at 3.782654 -1.644732 -2.737640 ESP Fit Center 4951 is at 4.086644 -1.928639 -2.737640 ESP Fit Center 4952 is at 4.455958 -2.120003 -2.737640 ESP Fit Center 4953 is at 4.863207 -2.204630 -2.737640 ESP Fit Center 4954 is at 5.278186 -2.176245 -2.737640 ESP Fit Center 4955 is at 5.670118 -2.036952 -2.737640 ESP Fit Center 4956 is at 6.009935 -1.797083 -2.737640 ESP Fit Center 4957 is at 6.272435 -1.474427 -2.737640 ESP Fit Center 4958 is at 6.438149 -1.092914 -2.737640 ESP Fit Center 4959 is at 6.167469 -0.680840 -3.006264 ESP Fit Center 4960 is at 6.095098 -0.270405 -3.006264 ESP Fit Center 4961 is at 5.886715 0.090526 -3.006264 ESP Fit Center 4962 is at 5.567453 0.358418 -3.006264 ESP Fit Center 4963 is at 5.175820 0.500961 -3.006264 ESP Fit Center 4964 is at 4.759054 0.500961 -3.006264 ESP Fit Center 4965 is at 4.367421 0.358418 -3.006264 ESP Fit Center 4966 is at 4.048159 0.090526 -3.006264 ESP Fit Center 4967 is at 3.839776 -0.270405 -3.006264 ESP Fit Center 4968 is at 3.767405 -0.680840 -3.006264 ESP Fit Center 4969 is at 3.839776 -1.091275 -3.006264 ESP Fit Center 4970 is at 4.048159 -1.452205 -3.006264 ESP Fit Center 4971 is at 4.367421 -1.720098 -3.006264 ESP Fit Center 4972 is at 4.759054 -1.862640 -3.006264 ESP Fit Center 4973 is at 5.175820 -1.862640 -3.006264 ESP Fit Center 4974 is at 5.567453 -1.720098 -3.006264 ESP Fit Center 4975 is at 5.886715 -1.452205 -3.006264 ESP Fit Center 4976 is at 6.095098 -1.091275 -3.006264 ESP Fit Center 4977 is at 5.794033 -0.680840 -3.205870 ESP Fit Center 4978 is at 5.683290 -0.267542 -3.205870 ESP Fit Center 4979 is at 5.380735 0.035013 -3.205870 ESP Fit Center 4980 is at 4.967437 0.145756 -3.205870 ESP Fit Center 4981 is at 4.554139 0.035013 -3.205870 ESP Fit Center 4982 is at 4.251584 -0.267542 -3.205870 ESP Fit Center 4983 is at 4.140841 -0.680840 -3.205870 ESP Fit Center 4984 is at 4.251584 -1.094138 -3.205870 ESP Fit Center 4985 is at 4.554139 -1.396693 -3.205870 ESP Fit Center 4986 is at 4.967437 -1.507436 -3.205870 ESP Fit Center 4987 is at 5.380735 -1.396693 -3.205870 ESP Fit Center 4988 is at 5.683290 -1.094138 -3.205870 ESP Fit Center 4989 is at 5.388832 -0.680840 -3.328786 ESP Fit Center 4990 is at 5.178135 -0.315901 -3.328786 ESP Fit Center 4991 is at 4.756739 -0.315901 -3.328786 ESP Fit Center 4992 is at 4.546042 -0.680840 -3.328786 ESP Fit Center 4993 is at 4.756739 -1.045779 -3.328786 ESP Fit Center 4994 is at 5.178135 -1.045779 -3.328786 ESP Fit Center 4995 is at 4.967437 -0.680840 -3.370290 ESP Fit Center 4996 is at 7.669331 1.034599 1.600982 ESP Fit Center 4997 is at 7.596961 1.445034 1.600982 ESP Fit Center 4998 is at 7.388577 1.805964 1.600982 ESP Fit Center 4999 is at 7.596961 0.624164 1.600982 ESP Fit Center 5000 is at 7.996650 1.034599 1.332358 ESP Fit Center 5001 is at 7.940012 1.446673 1.332358 ESP Fit Center 5002 is at 7.774298 1.828185 1.332358 ESP Fit Center 5003 is at 7.511798 2.150841 1.332358 ESP Fit Center 5004 is at 7.774298 0.241012 1.332358 ESP Fit Center 5005 is at 7.940012 0.622524 1.332358 ESP Fit Center 5006 is at 8.265274 1.034599 1.005039 ESP Fit Center 5007 is at 8.216863 1.448779 1.005039 ESP Fit Center 5008 is at 8.074241 1.840630 1.005039 ESP Fit Center 5009 is at 7.845096 2.189029 1.005039 ESP Fit Center 5010 is at 7.541781 2.475191 1.005039 ESP Fit Center 5011 is at 8.074241 0.228567 1.005039 ESP Fit Center 5012 is at 8.216863 0.620418 1.005039 ESP Fit Center 5013 is at 8.464880 1.034599 0.631604 ESP Fit Center 5014 is at 8.421271 1.449503 0.631604 ESP Fit Center 5015 is at 8.292353 1.846274 0.631604 ESP Fit Center 5016 is at 8.083758 2.207571 0.631604 ESP Fit Center 5017 is at 7.804603 2.517603 0.631604 ESP Fit Center 5018 is at 7.467090 2.762821 0.631604 ESP Fit Center 5019 is at 8.292353 0.222923 0.631604 ESP Fit Center 5020 is at 8.421271 0.619694 0.631604 ESP Fit Center 5021 is at 8.587796 1.034599 0.226402 ESP Fit Center 5022 is at 8.547090 1.447897 0.226402 ESP Fit Center 5023 is at 8.426535 1.845312 0.226402 ESP Fit Center 5024 is at 8.230765 2.211572 0.226402 ESP Fit Center 5025 is at 7.967303 2.532602 0.226402 ESP Fit Center 5026 is at 7.646273 2.796064 0.226402 ESP Fit Center 5027 is at 8.230765 -0.142375 0.226402 ESP Fit Center 5028 is at 8.426535 0.223885 0.226402 ESP Fit Center 5029 is at 8.547090 0.621300 0.226402 ESP Fit Center 5030 is at 8.629300 1.034599 -0.194993 ESP Fit Center 5031 is at 8.590266 1.443381 -0.194993 ESP Fit Center 5032 is at 8.474575 1.837389 -0.194993 ESP Fit Center 5033 is at 8.286407 2.202383 -0.194993 ESP Fit Center 5034 is at 8.032565 2.525169 -0.194993 ESP Fit Center 5035 is at 7.722223 2.794083 -0.194993 ESP Fit Center 5036 is at 7.366596 2.999404 -0.194993 ESP Fit Center 5037 is at 8.286407 -0.133186 -0.194993 ESP Fit Center 5038 is at 8.474575 0.231808 -0.194993 ESP Fit Center 5039 is at 8.590266 0.625816 -0.194993 ESP Fit Center 5040 is at 8.587796 1.034599 -0.616388 ESP Fit Center 5041 is at 8.547090 1.447897 -0.616388 ESP Fit Center 5042 is at 8.426535 1.845312 -0.616388 ESP Fit Center 5043 is at 8.230765 2.211572 -0.616388 ESP Fit Center 5044 is at 7.967303 2.532602 -0.616388 ESP Fit Center 5045 is at 7.646273 2.796064 -0.616388 ESP Fit Center 5046 is at 7.280013 2.991834 -0.616388 ESP Fit Center 5047 is at 7.967303 -0.463404 -0.616388 ESP Fit Center 5048 is at 8.230765 -0.142375 -0.616388 ESP Fit Center 5049 is at 8.426535 0.223885 -0.616388 ESP Fit Center 5050 is at 8.547090 0.621300 -0.616388 ESP Fit Center 5051 is at 8.464880 1.034599 -1.021589 ESP Fit Center 5052 is at 8.421271 1.449503 -1.021589 ESP Fit Center 5053 is at 8.292353 1.846274 -1.021589 ESP Fit Center 5054 is at 8.083758 2.207571 -1.021589 ESP Fit Center 5055 is at 7.804603 2.517603 -1.021589 ESP Fit Center 5056 is at 7.467090 2.762821 -1.021589 ESP Fit Center 5057 is at 7.804603 -0.448406 -1.021589 ESP Fit Center 5058 is at 8.083758 -0.138374 -1.021589 ESP Fit Center 5059 is at 8.292353 0.222923 -1.021589 ESP Fit Center 5060 is at 8.421271 0.619694 -1.021589 ESP Fit Center 5061 is at 8.265274 1.034599 -1.395024 ESP Fit Center 5062 is at 8.216863 1.448779 -1.395024 ESP Fit Center 5063 is at 8.074241 1.840630 -1.395024 ESP Fit Center 5064 is at 7.845096 2.189029 -1.395024 ESP Fit Center 5065 is at 7.541781 2.475191 -1.395024 ESP Fit Center 5066 is at 7.180649 2.683691 -1.395024 ESP Fit Center 5067 is at 7.180649 -0.614494 -1.395024 ESP Fit Center 5068 is at 7.541781 -0.405994 -1.395024 ESP Fit Center 5069 is at 7.845096 -0.119832 -1.395024 ESP Fit Center 5070 is at 8.074241 0.228567 -1.395024 ESP Fit Center 5071 is at 8.216863 0.620418 -1.395024 ESP Fit Center 5072 is at 7.996650 1.034599 -1.722343 ESP Fit Center 5073 is at 7.940012 1.446673 -1.722343 ESP Fit Center 5074 is at 7.774298 1.828185 -1.722343 ESP Fit Center 5075 is at 7.511798 2.150841 -1.722343 ESP Fit Center 5076 is at 7.171980 2.390711 -1.722343 ESP Fit Center 5077 is at 7.171980 -0.321514 -1.722343 ESP Fit Center 5078 is at 7.511798 -0.081644 -1.722343 ESP Fit Center 5079 is at 7.774298 0.241012 -1.722343 ESP Fit Center 5080 is at 7.940012 0.622524 -1.722343 ESP Fit Center 5081 is at 7.669331 1.034599 -1.990967 ESP Fit Center 5082 is at 7.596961 1.445034 -1.990967 ESP Fit Center 5083 is at 7.388577 1.805964 -1.990967 ESP Fit Center 5084 is at 7.069316 2.073856 -1.990967 ESP Fit Center 5085 is at 7.069316 -0.004659 -1.990967 ESP Fit Center 5086 is at 7.388577 0.263233 -1.990967 ESP Fit Center 5087 is at 7.596961 0.624164 -1.990967 ESP Fit Center 5088 is at 7.295896 1.034599 -2.190572 ESP Fit Center 5089 is at 7.185153 1.447897 -2.190572 ESP Fit Center 5090 is at 6.882598 0.318745 -2.190572 ESP Fit Center 5091 is at 7.185153 0.621300 -2.190572 ESP Fit Center 5092 is at 6.890695 1.034599 -2.313489 ESP Fit Center 5093 is at 4.774994 3.786572 -0.022806 ESP Fit Center 5094 is at 4.366921 3.699833 -0.022806 ESP Fit Center 5095 is at 5.396887 3.879714 -0.428007 ESP Fit Center 5096 is at 4.983589 3.920420 -0.428007 ESP Fit Center 5097 is at 4.570291 3.879714 -0.428007 ESP Fit Center 5098 is at 4.172876 3.759159 -0.428007 ESP Fit Center 5099 is at 5.880886 3.766729 -0.849402 ESP Fit Center 5100 is at 5.492828 3.901037 -0.849402 ESP Fit Center 5101 is at 5.086366 3.959477 -0.849402 ESP Fit Center 5102 is at 4.676189 3.939938 -0.849402 ESP Fit Center 5103 is at 4.277122 3.843126 -0.849402 ESP Fit Center 5104 is at 6.481592 3.299927 -1.270797 ESP Fit Center 5105 is at 6.160563 3.563389 -1.270797 ESP Fit Center 5106 is at 5.794303 3.759159 -1.270797 ESP Fit Center 5107 is at 5.396887 3.879714 -1.270797 ESP Fit Center 5108 is at 4.983589 3.920420 -1.270797 ESP Fit Center 5109 is at 4.570291 3.879714 -1.270797 ESP Fit Center 5110 is at 4.172876 3.759159 -1.270797 ESP Fit Center 5111 is at 3.806616 3.563389 -1.270797 ESP Fit Center 5112 is at 6.598047 2.974896 -1.675998 ESP Fit Center 5113 is at 6.318893 3.284929 -1.675998 ESP Fit Center 5114 is at 5.981379 3.530147 -1.675998 ESP Fit Center 5115 is at 5.600257 3.699833 -1.675998 ESP Fit Center 5116 is at 5.192184 3.786572 -1.675998 ESP Fit Center 5117 is at 4.774994 3.786572 -1.675998 ESP Fit Center 5118 is at 4.366921 3.699833 -1.675998 ESP Fit Center 5119 is at 3.985799 3.530147 -1.675998 ESP Fit Center 5120 is at 3.648286 3.284929 -1.675998 ESP Fit Center 5121 is at 6.588530 2.607956 -2.049434 ESP Fit Center 5122 is at 6.359385 2.956354 -2.049434 ESP Fit Center 5123 is at 6.056071 3.242517 -2.049434 ESP Fit Center 5124 is at 5.694938 3.451017 -2.049434 ESP Fit Center 5125 is at 5.295457 3.570613 -2.049434 ESP Fit Center 5126 is at 4.879162 3.594860 -2.049434 ESP Fit Center 5127 is at 4.468498 3.522449 -2.049434 ESP Fit Center 5128 is at 4.085602 3.357283 -2.049434 ESP Fit Center 5129 is at 3.751117 3.108268 -2.049434 ESP Fit Center 5130 is at 3.483074 2.788828 -2.049434 ESP Fit Center 5131 is at 6.454301 2.213998 -2.376753 ESP Fit Center 5132 is at 6.288587 2.595511 -2.376753 ESP Fit Center 5133 is at 6.026087 2.918167 -2.376753 ESP Fit Center 5134 is at 5.686270 3.158036 -2.376753 ESP Fit Center 5135 is at 5.294338 3.297329 -2.376753 ESP Fit Center 5136 is at 4.879359 3.325714 -2.376753 ESP Fit Center 5137 is at 4.472111 3.241087 -2.376753 ESP Fit Center 5138 is at 4.102796 3.049723 -2.376753 ESP Fit Center 5139 is at 3.798806 2.765817 -2.376753 ESP Fit Center 5140 is at 3.582686 2.410422 -2.376753 ESP Fit Center 5141 is at 3.470464 2.009898 -2.376753 ESP Fit Center 5142 is at 6.183621 1.801924 -2.645376 ESP Fit Center 5143 is at 6.111250 2.212359 -2.645376 ESP Fit Center 5144 is at 5.902867 2.573289 -2.645376 ESP Fit Center 5145 is at 5.583605 2.841182 -2.645376 ESP Fit Center 5146 is at 5.191972 2.983724 -2.645376 ESP Fit Center 5147 is at 4.775206 2.983724 -2.645376 ESP Fit Center 5148 is at 4.383573 2.841182 -2.645376 ESP Fit Center 5149 is at 4.064311 2.573289 -2.645376 ESP Fit Center 5150 is at 3.855928 2.212359 -2.645376 ESP Fit Center 5151 is at 3.783557 1.801924 -2.645376 ESP Fit Center 5152 is at 3.855928 1.391489 -2.645376 ESP Fit Center 5153 is at 4.064311 1.030558 -2.645376 ESP Fit Center 5154 is at 5.810185 1.801924 -2.844982 ESP Fit Center 5155 is at 5.699442 2.215222 -2.844982 ESP Fit Center 5156 is at 5.396887 2.517777 -2.844982 ESP Fit Center 5157 is at 4.983589 2.628520 -2.844982 ESP Fit Center 5158 is at 4.570291 2.517777 -2.844982 ESP Fit Center 5159 is at 4.267736 2.215222 -2.844982 ESP Fit Center 5160 is at 4.156993 1.801924 -2.844982 ESP Fit Center 5161 is at 4.267736 1.388626 -2.844982 ESP Fit Center 5162 is at 4.570291 1.086071 -2.844982 ESP Fit Center 5163 is at 4.983589 0.975328 -2.844982 ESP Fit Center 5164 is at 5.396887 1.086071 -2.844982 ESP Fit Center 5165 is at 5.699442 1.388626 -2.844982 ESP Fit Center 5166 is at 5.404984 1.801924 -2.967898 ESP Fit Center 5167 is at 5.194287 2.166863 -2.967898 ESP Fit Center 5168 is at 4.772892 2.166863 -2.967898 ESP Fit Center 5169 is at 4.562194 1.801924 -2.967898 ESP Fit Center 5170 is at 4.772892 1.436985 -2.967898 ESP Fit Center 5171 is at 5.194287 1.436985 -2.967898 ESP Fit Center 5172 is at 4.983589 1.801924 -3.009402 ESP Fit Center 5173 is at 5.150952 1.530204 3.080651 ESP Fit Center 5174 is at 5.572347 1.530204 3.039147 ESP Fit Center 5175 is at 5.361650 1.895143 3.039147 ESP Fit Center 5176 is at 4.940255 1.895143 3.039147 ESP Fit Center 5177 is at 4.729557 1.530204 3.039147 ESP Fit Center 5178 is at 4.940255 1.165265 3.039147 ESP Fit Center 5179 is at 5.361650 1.165265 3.039147 ESP Fit Center 5180 is at 5.977548 1.530204 2.916231 ESP Fit Center 5181 is at 5.866805 1.943502 2.916231 ESP Fit Center 5182 is at 5.564250 2.246057 2.916231 ESP Fit Center 5183 is at 5.150952 2.356800 2.916231 ESP Fit Center 5184 is at 4.737654 2.246057 2.916231 ESP Fit Center 5185 is at 4.435099 1.943502 2.916231 ESP Fit Center 5186 is at 4.324356 1.530204 2.916231 ESP Fit Center 5187 is at 4.435099 1.116906 2.916231 ESP Fit Center 5188 is at 4.737654 0.814351 2.916231 ESP Fit Center 5189 is at 5.150952 0.703608 2.916231 ESP Fit Center 5190 is at 5.564250 0.814351 2.916231 ESP Fit Center 5191 is at 5.866805 1.116906 2.916231 ESP Fit Center 5192 is at 6.350984 1.530204 2.716625 ESP Fit Center 5193 is at 6.278613 1.940639 2.716625 ESP Fit Center 5194 is at 6.070230 2.301569 2.716625 ESP Fit Center 5195 is at 5.750968 2.569462 2.716625 ESP Fit Center 5196 is at 5.359335 2.712004 2.716625 ESP Fit Center 5197 is at 4.942569 2.712004 2.716625 ESP Fit Center 5198 is at 4.550936 2.569462 2.716625 ESP Fit Center 5199 is at 4.231675 2.301569 2.716625 ESP Fit Center 5200 is at 4.023291 1.940639 2.716625 ESP Fit Center 5201 is at 3.950920 1.530204 2.716625 ESP Fit Center 5202 is at 4.023291 1.119769 2.716625 ESP Fit Center 5203 is at 4.231675 0.758838 2.716625 ESP Fit Center 5204 is at 4.550936 0.490946 2.716625 ESP Fit Center 5205 is at 5.750968 0.490946 2.716625 ESP Fit Center 5206 is at 6.070230 0.758838 2.716625 ESP Fit Center 5207 is at 6.278613 1.119769 2.716625 ESP Fit Center 5208 is at 6.678303 1.530204 2.448002 ESP Fit Center 5209 is at 6.621664 1.942278 2.448002 ESP Fit Center 5210 is at 6.455950 2.323791 2.448002 ESP Fit Center 5211 is at 6.193450 2.646447 2.448002 ESP Fit Center 5212 is at 5.853633 2.886316 2.448002 ESP Fit Center 5213 is at 5.461701 3.025609 2.448002 ESP Fit Center 5214 is at 5.046722 3.053994 2.448002 ESP Fit Center 5215 is at 4.639474 2.969367 2.448002 ESP Fit Center 5216 is at 4.270159 2.778003 2.448002 ESP Fit Center 5217 is at 3.966169 2.494096 2.448002 ESP Fit Center 5218 is at 3.750049 2.138702 2.448002 ESP Fit Center 5219 is at 3.637827 1.738178 2.448002 ESP Fit Center 5220 is at 3.637827 1.322230 2.448002 ESP Fit Center 5221 is at 3.750049 0.921706 2.448002 ESP Fit Center 5222 is at 3.966169 0.566311 2.448002 ESP Fit Center 5223 is at 6.455950 0.736617 2.448002 ESP Fit Center 5224 is at 6.621664 1.118130 2.448002 ESP Fit Center 5225 is at 6.946927 1.530204 2.120683 ESP Fit Center 5226 is at 6.898516 1.944384 2.120683 ESP Fit Center 5227 is at 6.755893 2.336236 2.120683 ESP Fit Center 5228 is at 6.526748 2.684634 2.120683 ESP Fit Center 5229 is at 6.223434 2.970797 2.120683 ESP Fit Center 5230 is at 5.862301 3.179296 2.120683 ESP Fit Center 5231 is at 5.462820 3.298893 2.120683 ESP Fit Center 5232 is at 5.046526 3.323140 2.120683 ESP Fit Center 5233 is at 4.635861 3.250728 2.120683 ESP Fit Center 5234 is at 4.252965 3.085563 2.120683 ESP Fit Center 5235 is at 3.918480 2.836548 2.120683 ESP Fit Center 5236 is at 3.650437 2.517108 2.120683 ESP Fit Center 5237 is at 6.974005 2.341879 1.747247 ESP Fit Center 5238 is at 6.765410 2.703176 1.747247 ESP Fit Center 5239 is at 6.486256 3.013209 1.747247 ESP Fit Center 5240 is at 6.148742 3.258427 1.747247 ESP Fit Center 5241 is at 5.767620 3.428113 1.747247 ESP Fit Center 5242 is at 5.359547 3.514852 1.747247 ESP Fit Center 5243 is at 4.942357 3.514852 1.747247 ESP Fit Center 5244 is at 4.534284 3.428113 1.747247 ESP Fit Center 5245 is at 4.153162 3.258427 1.747247 ESP Fit Center 5246 is at 3.815649 3.013209 1.747247 ESP Fit Center 5247 is at 6.327926 3.291669 1.342046 ESP Fit Center 5248 is at 5.961666 3.487439 1.342046 ESP Fit Center 5249 is at 5.564250 3.607994 1.342046 ESP Fit Center 5250 is at 5.150952 3.648700 1.342046 ESP Fit Center 5251 is at 4.737654 3.607994 1.342046 ESP Fit Center 5252 is at 4.340239 3.487439 1.342046 ESP Fit Center 5253 is at 3.973979 3.291669 1.342046 ESP Fit Center 5254 is at 5.660191 3.629317 0.920651 ESP Fit Center 5255 is at 5.253729 3.687757 0.920651 ESP Fit Center 5256 is at 4.843552 3.668218 0.920651 ESP Fit Center 5257 is at 4.444485 3.571406 0.920651 ESP Fit Center 5258 is at 7.130163 -1.241674 2.645250 ESP Fit Center 5259 is at 7.019420 -0.828376 2.645250 ESP Fit Center 5260 is at 7.019420 -1.654972 2.645250 ESP Fit Center 5261 is at 7.503598 -1.241674 2.445645 ESP Fit Center 5262 is at 7.431228 -0.831239 2.445645 ESP Fit Center 5263 is at 7.222844 -0.470309 2.445645 ESP Fit Center 5264 is at 6.903583 -2.280932 2.445645 ESP Fit Center 5265 is at 7.222844 -2.013040 2.445645 ESP Fit Center 5266 is at 7.431228 -1.652109 2.445645 ESP Fit Center 5267 is at 7.830917 -1.241674 2.177021 ESP Fit Center 5268 is at 7.774279 -0.829600 2.177021 ESP Fit Center 5269 is at 7.608565 -0.448087 2.177021 ESP Fit Center 5270 is at 7.346065 -0.125431 2.177021 ESP Fit Center 5271 is at 7.006247 0.114438 2.177021 ESP Fit Center 5272 is at 7.006247 -2.597786 2.177021 ESP Fit Center 5273 is at 7.346065 -2.357917 2.177021 ESP Fit Center 5274 is at 7.608565 -2.035261 2.177021 ESP Fit Center 5275 is at 7.774279 -1.653749 2.177021 ESP Fit Center 5276 is at 8.099541 -1.241674 1.849702 ESP Fit Center 5277 is at 8.051130 -0.827494 1.849702 ESP Fit Center 5278 is at 7.908508 -0.435642 1.849702 ESP Fit Center 5279 is at 7.679363 -0.087244 1.849702 ESP Fit Center 5280 is at 7.376048 0.198918 1.849702 ESP Fit Center 5281 is at 7.014916 -2.890767 1.849702 ESP Fit Center 5282 is at 7.376048 -2.682267 1.849702 ESP Fit Center 5283 is at 7.679363 -2.396104 1.849702 ESP Fit Center 5284 is at 7.908508 -2.047706 1.849702 ESP Fit Center 5285 is at 8.051130 -1.655854 1.849702 ESP Fit Center 5286 is at 8.299147 -1.241674 1.476267 ESP Fit Center 5287 is at 8.255538 -0.826770 1.476267 ESP Fit Center 5288 is at 8.126620 -0.429999 1.476267 ESP Fit Center 5289 is at 7.918025 -0.068702 1.476267 ESP Fit Center 5290 is at 7.638870 0.241331 1.476267 ESP Fit Center 5291 is at 6.920235 -3.139583 1.476267 ESP Fit Center 5292 is at 7.301357 -2.969897 1.476267 ESP Fit Center 5293 is at 7.638870 -2.724679 1.476267 ESP Fit Center 5294 is at 7.918025 -2.414647 1.476267 ESP Fit Center 5295 is at 8.126620 -2.053350 1.476267 ESP Fit Center 5296 is at 8.255538 -1.656579 1.476267 ESP Fit Center 5297 is at 8.422063 -1.241674 1.071065 ESP Fit Center 5298 is at 8.381357 -0.828376 1.071065 ESP Fit Center 5299 is at 8.260802 -0.430961 1.071065 ESP Fit Center 5300 is at 8.065032 -0.064701 1.071065 ESP Fit Center 5301 is at 6.716865 -3.319464 1.071065 ESP Fit Center 5302 is at 7.114280 -3.198910 1.071065 ESP Fit Center 5303 is at 7.480540 -3.003139 1.071065 ESP Fit Center 5304 is at 7.801570 -2.739677 1.071065 ESP Fit Center 5305 is at 8.065032 -2.418648 1.071065 ESP Fit Center 5306 is at 8.260802 -2.052388 1.071065 ESP Fit Center 5307 is at 8.381357 -1.654972 1.071065 ESP Fit Center 5308 is at 8.463567 -1.241674 0.649670 ESP Fit Center 5309 is at 8.424533 -0.832892 0.649670 ESP Fit Center 5310 is at 8.308842 -0.438883 0.649670 ESP Fit Center 5311 is at 8.120674 -0.073890 0.649670 ESP Fit Center 5312 is at 6.812806 -3.340787 0.649670 ESP Fit Center 5313 is at 7.200863 -3.206479 0.649670 ESP Fit Center 5314 is at 7.556490 -3.001158 0.649670 ESP Fit Center 5315 is at 7.866832 -2.732245 0.649670 ESP Fit Center 5316 is at 8.120674 -2.409458 0.649670 ESP Fit Center 5317 is at 8.308842 -2.044465 0.649670 ESP Fit Center 5318 is at 8.424533 -1.650457 0.649670 ESP Fit Center 5319 is at 8.422063 -1.241674 0.228275 ESP Fit Center 5320 is at 8.381357 -0.828376 0.228275 ESP Fit Center 5321 is at 8.260802 -0.430961 0.228275 ESP Fit Center 5322 is at 6.716865 -3.319464 0.228275 ESP Fit Center 5323 is at 7.114280 -3.198910 0.228275 ESP Fit Center 5324 is at 7.480540 -3.003139 0.228275 ESP Fit Center 5325 is at 7.801570 -2.739677 0.228275 ESP Fit Center 5326 is at 8.065032 -2.418648 0.228275 ESP Fit Center 5327 is at 8.260802 -2.052388 0.228275 ESP Fit Center 5328 is at 8.381357 -1.654972 0.228275 ESP Fit Center 5329 is at 8.299147 -1.241674 -0.176926 ESP Fit Center 5330 is at 8.255538 -0.826770 -0.176926 ESP Fit Center 5331 is at 8.126620 -0.429999 -0.176926 ESP Fit Center 5332 is at 6.512162 -3.226322 -0.176926 ESP Fit Center 5333 is at 6.920235 -3.139583 -0.176926 ESP Fit Center 5334 is at 7.301357 -2.969897 -0.176926 ESP Fit Center 5335 is at 7.638870 -2.724679 -0.176926 ESP Fit Center 5336 is at 7.918025 -2.414647 -0.176926 ESP Fit Center 5337 is at 8.126620 -2.053350 -0.176926 ESP Fit Center 5338 is at 8.255538 -1.656579 -0.176926 ESP Fit Center 5339 is at 8.099541 -1.241674 -0.550361 ESP Fit Center 5340 is at 8.051130 -0.827494 -0.550361 ESP Fit Center 5341 is at 6.615434 -3.010364 -0.550361 ESP Fit Center 5342 is at 7.014916 -2.890767 -0.550361 ESP Fit Center 5343 is at 7.376048 -2.682267 -0.550361 ESP Fit Center 5344 is at 7.679363 -2.396104 -0.550361 ESP Fit Center 5345 is at 7.908508 -2.047706 -0.550361 ESP Fit Center 5346 is at 8.051130 -1.655854 -0.550361 ESP Fit Center 5347 is at 7.830917 -1.241674 -0.877680 ESP Fit Center 5348 is at 7.774279 -0.829600 -0.877680 ESP Fit Center 5349 is at 6.614315 -2.737079 -0.877680 ESP Fit Center 5350 is at 7.006247 -2.597786 -0.877680 ESP Fit Center 5351 is at 7.346065 -2.357917 -0.877680 ESP Fit Center 5352 is at 7.608565 -2.035261 -0.877680 ESP Fit Center 5353 is at 7.774279 -1.653749 -0.877680 ESP Fit Center 5354 is at 7.503598 -1.241674 -1.146304 ESP Fit Center 5355 is at 7.431228 -0.831239 -1.146304 ESP Fit Center 5356 is at 6.511950 -2.423475 -1.146304 ESP Fit Center 5357 is at 6.903583 -2.280932 -1.146304 ESP Fit Center 5358 is at 7.222844 -2.013040 -1.146304 ESP Fit Center 5359 is at 7.431228 -1.652109 -1.146304 ESP Fit Center 5360 is at 7.130163 -1.241674 -1.345909 ESP Fit Center 5361 is at 6.716865 -1.957528 -1.345909 ESP Fit Center 5362 is at 7.019420 -1.654972 -1.345909 ESP Fit Center 5363 is at 0.504202 -0.383319 2.638157 ESP Fit Center 5364 is at 0.926575 -0.383319 2.604915 ESP Fit Center 5365 is at 0.715388 -0.017533 2.604915 ESP Fit Center 5366 is at 0.293015 -0.017533 2.604915 ESP Fit Center 5367 is at 0.081829 -0.383319 2.604915 ESP Fit Center 5368 is at 0.293015 -0.749104 2.604915 ESP Fit Center 5369 is at 0.715388 -0.749104 2.604915 ESP Fit Center 5370 is at 1.338548 -0.383319 2.506009 ESP Fit Center 5371 is at 1.226766 0.033854 2.506009 ESP Fit Center 5372 is at 0.087029 0.339246 2.506009 ESP Fit Center 5373 is at 0.087029 -1.105883 2.506009 ESP Fit Center 5374 is at 0.504202 -1.217664 2.506009 ESP Fit Center 5375 is at 1.729976 -0.383319 2.343874 ESP Fit Center 5376 is at -0.108686 0.678233 2.343874 ESP Fit Center 5377 is at -0.108686 -1.444870 2.343874 ESP Fit Center 5378 is at -0.108686 0.678233 -2.467561 ESP Fit Center 5379 is at 1.338548 -0.383319 -2.629696 ESP Fit Center 5380 is at 1.226766 0.033854 -2.629696 ESP Fit Center 5381 is at 0.087029 0.339246 -2.629696 ESP Fit Center 5382 is at -0.218363 0.033854 -2.629696 ESP Fit Center 5383 is at -0.218363 -0.800491 -2.629696 ESP Fit Center 5384 is at 0.087029 -1.105883 -2.629696 ESP Fit Center 5385 is at 0.926575 -0.383319 -2.728602 ESP Fit Center 5386 is at 0.715388 -0.017533 -2.728602 ESP Fit Center 5387 is at 0.293015 -0.017533 -2.728602 ESP Fit Center 5388 is at 0.081829 -0.383319 -2.728602 ESP Fit Center 5389 is at 0.293015 -0.749104 -2.728602 ESP Fit Center 5390 is at 0.715388 -0.749104 -2.728602 ESP Fit Center 5391 is at 0.504202 -0.383319 -2.761843 ESP Fit Center 5392 is at 3.213505 -2.562590 2.313559 ESP Fit Center 5393 is at 3.628283 -2.562590 2.279189 ESP Fit Center 5394 is at 3.006115 -2.921798 2.279189 ESP Fit Center 5395 is at 3.420894 -2.921798 2.279189 ESP Fit Center 5396 is at 2.504886 -2.971711 2.177018 ESP Fit Center 5397 is at 2.804383 -3.271208 2.177018 ESP Fit Center 5398 is at 3.213505 -3.380832 2.177018 ESP Fit Center 5399 is at 3.622626 -3.271208 2.177018 ESP Fit Center 5400 is at 3.922123 -2.971711 2.177018 ESP Fit Center 5401 is at 2.294720 -3.333541 2.009833 ESP Fit Center 5402 is at 2.613811 -3.601290 2.009833 ESP Fit Center 5403 is at 3.005233 -3.743756 2.009833 ESP Fit Center 5404 is at 3.421776 -3.743756 2.009833 ESP Fit Center 5405 is at 3.813198 -3.601290 2.009833 ESP Fit Center 5406 is at 4.132289 -3.333541 2.009833 ESP Fit Center 5407 is at 2.012846 -3.539398 1.782193 ESP Fit Center 5408 is at 2.320909 -3.827109 1.782193 ESP Fit Center 5409 is at 2.695173 -4.021036 1.782193 ESP Fit Center 5410 is at 3.107878 -4.106797 1.782193 ESP Fit Center 5411 is at 3.528417 -4.078032 1.782193 ESP Fit Center 5412 is at 3.925601 -3.936873 1.782193 ESP Fit Center 5413 is at 4.269971 -3.693789 1.782193 ESP Fit Center 5414 is at 4.535989 -3.366810 1.782193 ESP Fit Center 5415 is at 1.941196 -3.911158 1.500308 ESP Fit Center 5416 is at 2.286492 -4.168222 1.500308 ESP Fit Center 5417 is at 2.681764 -4.338725 1.500308 ESP Fit Center 5418 is at 3.105703 -4.413477 1.500308 ESP Fit Center 5419 is at 3.535452 -4.388447 1.500308 ESP Fit Center 5420 is at 3.947846 -4.264984 1.500308 ESP Fit Center 5421 is at 4.320651 -4.049745 1.500308 ESP Fit Center 5422 is at 4.633770 -3.754333 1.500308 ESP Fit Center 5423 is at 1.612783 -3.936764 1.171868 ESP Fit Center 5424 is at 1.922169 -4.230857 1.171868 ESP Fit Center 5425 is at 2.284423 -4.456651 1.171868 ESP Fit Center 5426 is at 2.684713 -4.604903 1.171868 ESP Fit Center 5427 is at 3.106652 -4.669541 1.171868 ESP Fit Center 5428 is at 3.532966 -4.647921 1.171868 ESP Fit Center 5429 is at 3.946200 -4.540927 1.171868 ESP Fit Center 5430 is at 4.329439 -4.352940 1.171868 ESP Fit Center 5431 is at 4.666990 -4.091656 1.171868 ESP Fit Center 5432 is at 4.945036 -3.767771 1.171868 ESP Fit Center 5433 is at 1.508058 -4.117310 0.805831 ESP Fit Center 5434 is at 1.822775 -4.404213 0.805831 ESP Fit Center 5435 is at 2.184852 -4.628402 0.805831 ESP Fit Center 5436 is at 2.581959 -4.782242 0.805831 ESP Fit Center 5437 is at 3.000572 -4.860494 0.805831 ESP Fit Center 5438 is at 3.426437 -4.860494 0.805831 ESP Fit Center 5439 is at 3.845050 -4.782242 0.805831 ESP Fit Center 5440 is at 4.242157 -4.628402 0.805831 ESP Fit Center 5441 is at 4.604234 -4.404213 0.805831 ESP Fit Center 5442 is at 4.918951 -4.117310 0.805831 ESP Fit Center 5443 is at 5.175592 -3.777463 0.805831 ESP Fit Center 5444 is at 1.342143 -4.132848 0.412182 ESP Fit Center 5445 is at 1.643246 -4.433951 0.412182 ESP Fit Center 5446 is at 1.992060 -4.678193 0.412182 ESP Fit Center 5447 is at 2.377987 -4.858154 0.412182 ESP Fit Center 5448 is at 2.789301 -4.968365 0.412182 ESP Fit Center 5449 is at 3.213505 -5.005478 0.412182 ESP Fit Center 5450 is at 3.637708 -4.968365 0.412182 ESP Fit Center 5451 is at 4.049022 -4.858154 0.412182 ESP Fit Center 5452 is at 4.434949 -4.678193 0.412182 ESP Fit Center 5453 is at 4.783763 -4.433951 0.412182 ESP Fit Center 5454 is at 5.084866 -4.132848 0.412182 ESP Fit Center 5455 is at 5.329108 -3.784034 0.412182 ESP Fit Center 5456 is at 1.400389 -4.300320 0.001659 ESP Fit Center 5457 is at 1.720147 -4.581742 0.001659 ESP Fit Center 5458 is at 2.082866 -4.805077 0.001659 ESP Fit Center 5459 is at 2.478112 -4.963900 0.001659 ESP Fit Center 5460 is at 2.894513 -5.053641 0.001659 ESP Fit Center 5461 is at 3.320091 -5.071720 0.001659 ESP Fit Center 5462 is at 3.742603 -5.017615 0.001659 ESP Fit Center 5463 is at 4.149894 -4.892883 0.001659 ESP Fit Center 5464 is at 4.530246 -4.701114 0.001659 ESP Fit Center 5465 is at 4.872718 -4.447823 0.001659 ESP Fit Center 5466 is at 5.167458 -4.140297 0.001659 ESP Fit Center 5467 is at 5.405986 -3.787383 0.001659 ESP Fit Center 5468 is at 1.400389 -4.300320 -0.414541 ESP Fit Center 5469 is at 1.720147 -4.581742 -0.414541 ESP Fit Center 5470 is at 2.082866 -4.805077 -0.414541 ESP Fit Center 5471 is at 2.478112 -4.963900 -0.414541 ESP Fit Center 5472 is at 2.894513 -5.053641 -0.414541 ESP Fit Center 5473 is at 3.320091 -5.071720 -0.414541 ESP Fit Center 5474 is at 3.742603 -5.017615 -0.414541 ESP Fit Center 5475 is at 4.149894 -4.892883 -0.414541 ESP Fit Center 5476 is at 4.530246 -4.701114 -0.414541 ESP Fit Center 5477 is at 4.872718 -4.447823 -0.414541 ESP Fit Center 5478 is at 5.167458 -4.140297 -0.414541 ESP Fit Center 5479 is at 5.405986 -3.787383 -0.414541 ESP Fit Center 5480 is at 5.581440 -3.399234 -0.414541 ESP Fit Center 5481 is at 1.342143 -4.132848 -0.825065 ESP Fit Center 5482 is at 1.643246 -4.433951 -0.825065 ESP Fit Center 5483 is at 1.992060 -4.678193 -0.825065 ESP Fit Center 5484 is at 2.377987 -4.858154 -0.825065 ESP Fit Center 5485 is at 2.789301 -4.968365 -0.825065 ESP Fit Center 5486 is at 3.213505 -5.005478 -0.825065 ESP Fit Center 5487 is at 3.637708 -4.968365 -0.825065 ESP Fit Center 5488 is at 4.049022 -4.858154 -0.825065 ESP Fit Center 5489 is at 4.434949 -4.678193 -0.825065 ESP Fit Center 5490 is at 4.783763 -4.433951 -0.825065 ESP Fit Center 5491 is at 5.084866 -4.132848 -0.825065 ESP Fit Center 5492 is at 5.329108 -3.784034 -0.825065 ESP Fit Center 5493 is at 5.509069 -3.398107 -0.825065 ESP Fit Center 5494 is at 1.508058 -4.117310 -1.218714 ESP Fit Center 5495 is at 1.822775 -4.404213 -1.218714 ESP Fit Center 5496 is at 2.184852 -4.628402 -1.218714 ESP Fit Center 5497 is at 2.581959 -4.782242 -1.218714 ESP Fit Center 5498 is at 3.000572 -4.860494 -1.218714 ESP Fit Center 5499 is at 3.426437 -4.860494 -1.218714 ESP Fit Center 5500 is at 3.845050 -4.782242 -1.218714 ESP Fit Center 5501 is at 4.242157 -4.628402 -1.218714 ESP Fit Center 5502 is at 4.604234 -4.404213 -1.218714 ESP Fit Center 5503 is at 4.918951 -4.117310 -1.218714 ESP Fit Center 5504 is at 5.175592 -3.777463 -1.218714 ESP Fit Center 5505 is at 5.365416 -3.396245 -1.218714 ESP Fit Center 5506 is at 5.481960 -2.986637 -1.218714 ESP Fit Center 5507 is at 1.612783 -3.936764 -1.584751 ESP Fit Center 5508 is at 1.922169 -4.230857 -1.584751 ESP Fit Center 5509 is at 2.284423 -4.456651 -1.584751 ESP Fit Center 5510 is at 2.684713 -4.604903 -1.584751 ESP Fit Center 5511 is at 3.106652 -4.669541 -1.584751 ESP Fit Center 5512 is at 3.532966 -4.647921 -1.584751 ESP Fit Center 5513 is at 3.946200 -4.540927 -1.584751 ESP Fit Center 5514 is at 4.329439 -4.352940 -1.584751 ESP Fit Center 5515 is at 4.666990 -4.091656 -1.584751 ESP Fit Center 5516 is at 4.945036 -3.767771 -1.584751 ESP Fit Center 5517 is at 5.152193 -3.394546 -1.584751 ESP Fit Center 5518 is at 5.279979 -2.987261 -1.584751 ESP Fit Center 5519 is at 1.664490 -3.581393 -1.913191 ESP Fit Center 5520 is at 1.941196 -3.911158 -1.913191 ESP Fit Center 5521 is at 2.286492 -4.168222 -1.913191 ESP Fit Center 5522 is at 2.681764 -4.338725 -1.913191 ESP Fit Center 5523 is at 3.105703 -4.413477 -1.913191 ESP Fit Center 5524 is at 3.535452 -4.388447 -1.913191 ESP Fit Center 5525 is at 3.947846 -4.264984 -1.913191 ESP Fit Center 5526 is at 4.320651 -4.049745 -1.913191 ESP Fit Center 5527 is at 4.633770 -3.754333 -1.913191 ESP Fit Center 5528 is at 4.870321 -3.394674 -1.913191 ESP Fit Center 5529 is at 5.017553 -2.990157 -1.913191 ESP Fit Center 5530 is at 1.793830 -3.179241 -2.195075 ESP Fit Center 5531 is at 2.012846 -3.539398 -2.195075 ESP Fit Center 5532 is at 2.320909 -3.827109 -2.195075 ESP Fit Center 5533 is at 2.695173 -4.021036 -2.195075 ESP Fit Center 5534 is at 3.107878 -4.106797 -2.195075 ESP Fit Center 5535 is at 3.528417 -4.078032 -2.195075 ESP Fit Center 5536 is at 3.925601 -3.936873 -2.195075 ESP Fit Center 5537 is at 4.269971 -3.693789 -2.195075 ESP Fit Center 5538 is at 4.535989 -3.366810 -2.195075 ESP Fit Center 5539 is at 4.703923 -2.980185 -2.195075 ESP Fit Center 5540 is at 4.412892 -2.562590 -2.422715 ESP Fit Center 5541 is at 2.086449 -2.972804 -2.422715 ESP Fit Center 5542 is at 2.294720 -3.333541 -2.422715 ESP Fit Center 5543 is at 2.613811 -3.601290 -2.422715 ESP Fit Center 5544 is at 3.005233 -3.743756 -2.422715 ESP Fit Center 5545 is at 3.421776 -3.743756 -2.422715 ESP Fit Center 5546 is at 3.813198 -3.601290 -2.422715 ESP Fit Center 5547 is at 4.132289 -3.333541 -2.422715 ESP Fit Center 5548 is at 4.340560 -2.972804 -2.422715 ESP Fit Center 5549 is at 4.031747 -2.562590 -2.589901 ESP Fit Center 5550 is at 3.922123 -2.153468 -2.589901 ESP Fit Center 5551 is at 2.504886 -2.971711 -2.589901 ESP Fit Center 5552 is at 2.804383 -3.271208 -2.589901 ESP Fit Center 5553 is at 3.213505 -3.380832 -2.589901 ESP Fit Center 5554 is at 3.622626 -3.271208 -2.589901 ESP Fit Center 5555 is at 3.922123 -2.971711 -2.589901 ESP Fit Center 5556 is at 3.628283 -2.562590 -2.692072 ESP Fit Center 5557 is at 3.420894 -2.203381 -2.692072 ESP Fit Center 5558 is at 2.798726 -2.562590 -2.692072 ESP Fit Center 5559 is at 3.006115 -2.921798 -2.692072 ESP Fit Center 5560 is at 3.420894 -2.921798 -2.692072 ESP Fit Center 5561 is at 3.213505 -2.562590 -2.726441 ESP Fit Center 5562 is at -0.899559 -0.417453 2.669859 ESP Fit Center 5563 is at -0.477186 -0.417453 2.636617 ESP Fit Center 5564 is at -0.688373 -0.051667 2.636617 ESP Fit Center 5565 is at -1.110746 -0.051667 2.636617 ESP Fit Center 5566 is at -1.321932 -0.417453 2.636617 ESP Fit Center 5567 is at -1.110746 -0.783239 2.636617 ESP Fit Center 5568 is at -0.688373 -0.783239 2.636617 ESP Fit Center 5569 is at -0.176995 -0.000280 2.537711 ESP Fit Center 5570 is at -0.482386 0.305112 2.537711 ESP Fit Center 5571 is at -1.733905 -0.417453 2.537711 ESP Fit Center 5572 is at -1.622124 -0.834626 2.537711 ESP Fit Center 5573 is at -1.316732 -1.140018 2.537711 ESP Fit Center 5574 is at -0.899559 -1.251799 2.537711 ESP Fit Center 5575 is at -0.482386 -1.140018 2.537711 ESP Fit Center 5576 is at -0.176995 -0.834626 2.537711 ESP Fit Center 5577 is at -0.286672 0.644099 2.375576 ESP Fit Center 5578 is at -1.112413 -1.624605 2.375576 ESP Fit Center 5579 is at -0.686706 -1.624605 2.375576 ESP Fit Center 5580 is at -0.286672 -1.479005 2.375576 ESP Fit Center 5581 is at -0.899559 -2.004473 2.154205 ESP Fit Center 5582 is at -0.488808 -1.950397 2.154205 ESP Fit Center 5583 is at -0.899559 -2.326641 1.879047 ESP Fit Center 5584 is at -0.474725 -2.278774 1.879047 ESP Fit Center 5585 is at -0.899559 -2.326641 -1.939329 ESP Fit Center 5586 is at -1.310310 -1.950397 -2.214487 ESP Fit Center 5587 is at -0.899559 -2.004473 -2.214487 ESP Fit Center 5588 is at -0.488808 -1.950397 -2.214487 ESP Fit Center 5589 is at -0.286672 0.644099 -2.435859 ESP Fit Center 5590 is at -1.112413 -1.624605 -2.435859 ESP Fit Center 5591 is at -0.686706 -1.624605 -2.435859 ESP Fit Center 5592 is at -0.286672 -1.479005 -2.435859 ESP Fit Center 5593 is at -0.482386 0.305112 -2.597994 ESP Fit Center 5594 is at -0.899559 0.416893 -2.597994 ESP Fit Center 5595 is at -1.622124 -0.000280 -2.597994 ESP Fit Center 5596 is at -1.733905 -0.417453 -2.597994 ESP Fit Center 5597 is at -1.622124 -0.834626 -2.597994 ESP Fit Center 5598 is at -1.316732 -1.140018 -2.597994 ESP Fit Center 5599 is at -0.899559 -1.251799 -2.597994 ESP Fit Center 5600 is at -0.482386 -1.140018 -2.597994 ESP Fit Center 5601 is at -0.477186 -0.417453 -2.696900 ESP Fit Center 5602 is at -0.688373 -0.051667 -2.696900 ESP Fit Center 5603 is at -1.110746 -0.051667 -2.696900 ESP Fit Center 5604 is at -1.321932 -0.417453 -2.696900 ESP Fit Center 5605 is at -1.110746 -0.783239 -2.696900 ESP Fit Center 5606 is at -0.688373 -0.783239 -2.696900 ESP Fit Center 5607 is at -0.899559 -0.417453 -2.730141 ESP Fit Center 5608 is at 3.396844 2.605716 1.911700 ESP Fit Center 5609 is at 2.983546 2.716459 1.911700 ESP Fit Center 5610 is at 3.583562 2.929121 1.712095 ESP Fit Center 5611 is at 3.191930 3.071664 1.712095 ESP Fit Center 5612 is at 2.775163 3.071664 1.712095 ESP Fit Center 5613 is at 3.686227 3.245975 1.443471 ESP Fit Center 5614 is at 3.294295 3.385268 1.443471 ESP Fit Center 5615 is at 2.879316 3.413653 1.443471 ESP Fit Center 5616 is at 2.472068 3.329026 1.443471 ESP Fit Center 5617 is at 3.694895 3.538956 1.116152 ESP Fit Center 5618 is at 3.295414 3.658553 1.116152 ESP Fit Center 5619 is at 2.879120 3.682799 1.116152 ESP Fit Center 5620 is at 2.468455 3.610388 1.116152 ESP Fit Center 5621 is at 3.981336 3.618086 0.742717 ESP Fit Center 5622 is at 3.600214 3.787772 0.742717 ESP Fit Center 5623 is at 3.192141 3.874511 0.742717 ESP Fit Center 5624 is at 2.774951 3.874511 0.742717 ESP Fit Center 5625 is at 2.366878 3.787772 0.742717 ESP Fit Center 5626 is at 4.160520 3.651328 0.337515 ESP Fit Center 5627 is at 3.794260 3.847098 0.337515 ESP Fit Center 5628 is at 3.396844 3.967653 0.337515 ESP Fit Center 5629 is at 2.983546 4.008359 0.337515 ESP Fit Center 5630 is at 2.570248 3.967653 0.337515 ESP Fit Center 5631 is at 2.172833 3.847098 0.337515 ESP Fit Center 5632 is at 3.880843 3.854668 -0.083880 ESP Fit Center 5633 is at 3.492786 3.988976 -0.083880 ESP Fit Center 5634 is at 3.086323 4.047417 -0.083880 ESP Fit Center 5635 is at 2.676146 4.027877 -0.083880 ESP Fit Center 5636 is at 2.277079 3.931065 -0.083880 ESP Fit Center 5637 is at 3.794260 3.847098 -0.505275 ESP Fit Center 5638 is at 3.396844 3.967653 -0.505275 ESP Fit Center 5639 is at 2.983546 4.008359 -0.505275 ESP Fit Center 5640 is at 2.570248 3.967653 -0.505275 ESP Fit Center 5641 is at 2.172833 3.847098 -0.505275 ESP Fit Center 5642 is at 3.600214 3.787772 -0.910476 ESP Fit Center 5643 is at 3.192141 3.874511 -0.910476 ESP Fit Center 5644 is at 2.774951 3.874511 -0.910476 ESP Fit Center 5645 is at 2.366878 3.787772 -0.910476 ESP Fit Center 5646 is at 3.694895 3.538956 -1.283911 ESP Fit Center 5647 is at 3.295414 3.658553 -1.283911 ESP Fit Center 5648 is at 2.879120 3.682799 -1.283911 ESP Fit Center 5649 is at 2.468455 3.610388 -1.283911 ESP Fit Center 5650 is at 3.294295 3.385268 -1.611230 ESP Fit Center 5651 is at 2.879316 3.413653 -1.611230 ESP Fit Center 5652 is at 2.472068 3.329026 -1.611230 ESP Fit Center 5653 is at 2.102753 3.137663 -1.611230 ESP Fit Center 5654 is at 3.191930 3.071664 -1.879854 ESP Fit Center 5655 is at 2.775163 3.071664 -1.879854 ESP Fit Center 5656 is at 3.396844 2.605716 -2.079459 ESP Fit Center 5657 is at 2.983546 2.716459 -2.079459 ESP Fit Center 5658 is at 0.438639 2.050740 2.487249 ESP Fit Center 5659 is at 0.853417 2.050740 2.452879 ESP Fit Center 5660 is at 0.646028 2.409948 2.452879 ESP Fit Center 5661 is at 0.231250 2.409948 2.452879 ESP Fit Center 5662 is at 0.231250 1.691531 2.452879 ESP Fit Center 5663 is at 1.147258 2.459861 2.350708 ESP Fit Center 5664 is at 0.847760 2.759359 2.350708 ESP Fit Center 5665 is at 0.438639 2.868983 2.350708 ESP Fit Center 5666 is at 1.565694 2.460955 2.183523 ESP Fit Center 5667 is at 1.357423 2.821691 2.183523 ESP Fit Center 5668 is at 1.038333 3.089440 2.183523 ESP Fit Center 5669 is at 0.646910 3.231906 2.183523 ESP Fit Center 5670 is at 0.230367 3.231906 2.183523 ESP Fit Center 5671 is at 1.761123 2.854960 1.955883 ESP Fit Center 5672 is at 1.495106 3.181939 1.955883 ESP Fit Center 5673 is at 1.150735 3.425023 1.955883 ESP Fit Center 5674 is at 0.753551 3.566182 1.955883 ESP Fit Center 5675 is at 1.858904 3.242484 1.673998 ESP Fit Center 5676 is at 1.545785 3.537896 1.673998 ESP Fit Center 5677 is at 1.172980 3.753135 1.673998 ESP Fit Center 5678 is at 0.760587 3.876597 1.673998 ESP Fit Center 5679 is at 1.892125 3.579806 1.345558 ESP Fit Center 5680 is at 1.554573 3.841090 1.345558 ESP Fit Center 5681 is at 1.171335 4.029078 1.345558 ESP Fit Center 5682 is at 2.144086 3.605460 0.979521 ESP Fit Center 5683 is at 1.829368 3.892363 0.979521 ESP Fit Center 5684 is at 1.467291 4.116552 0.979521 ESP Fit Center 5685 is at 1.070184 4.270392 0.979521 ESP Fit Center 5686 is at 2.008897 3.922101 0.585872 ESP Fit Center 5687 is at 1.660083 4.166344 0.585872 ESP Fit Center 5688 is at 1.274156 4.346304 0.585872 ESP Fit Center 5689 is at 2.097853 3.935973 0.175349 ESP Fit Center 5690 is at 1.755381 4.189264 0.175349 ESP Fit Center 5691 is at 1.375028 4.381034 0.175349 ESP Fit Center 5692 is at 2.097853 3.935973 -0.240851 ESP Fit Center 5693 is at 1.755381 4.189264 -0.240851 ESP Fit Center 5694 is at 1.375028 4.381034 -0.240851 ESP Fit Center 5695 is at 2.008897 3.922101 -0.651375 ESP Fit Center 5696 is at 1.660083 4.166344 -0.651375 ESP Fit Center 5697 is at 1.274156 4.346304 -0.651375 ESP Fit Center 5698 is at 1.829368 3.892363 -1.045024 ESP Fit Center 5699 is at 1.467291 4.116552 -1.045024 ESP Fit Center 5700 is at 1.070184 4.270392 -1.045024 ESP Fit Center 5701 is at 1.892125 3.579806 -1.411061 ESP Fit Center 5702 is at 1.554573 3.841090 -1.411061 ESP Fit Center 5703 is at 1.171335 4.029078 -1.411061 ESP Fit Center 5704 is at 0.758100 4.136071 -1.411061 ESP Fit Center 5705 is at 1.858904 3.242484 -1.739501 ESP Fit Center 5706 is at 1.545785 3.537896 -1.739501 ESP Fit Center 5707 is at 1.172980 3.753135 -1.739501 ESP Fit Center 5708 is at 0.760587 3.876597 -1.739501 ESP Fit Center 5709 is at 1.761123 2.854960 -2.021385 ESP Fit Center 5710 is at 1.495106 3.181939 -2.021385 ESP Fit Center 5711 is at 1.150735 3.425023 -2.021385 ESP Fit Center 5712 is at 0.753551 3.566182 -2.021385 ESP Fit Center 5713 is at 0.333012 3.594948 -2.021385 ESP Fit Center 5714 is at 1.565694 2.460955 -2.249025 ESP Fit Center 5715 is at 1.357423 2.821691 -2.249025 ESP Fit Center 5716 is at 1.038333 3.089440 -2.249025 ESP Fit Center 5717 is at 0.646910 3.231906 -2.249025 ESP Fit Center 5718 is at 0.230367 3.231906 -2.249025 ESP Fit Center 5719 is at 1.147258 2.459861 -2.416211 ESP Fit Center 5720 is at 0.847760 2.759359 -2.416211 ESP Fit Center 5721 is at 0.438639 2.868983 -2.416211 ESP Fit Center 5722 is at 0.853417 2.050740 -2.518382 ESP Fit Center 5723 is at 0.646028 2.409948 -2.518382 ESP Fit Center 5724 is at 0.231250 2.409948 -2.518382 ESP Fit Center 5725 is at 0.231250 1.691531 -2.518382 ESP Fit Center 5726 is at 0.438639 2.050740 -2.552751 ESP Fit Center 5727 is at -1.119336 -2.461502 1.762338 ESP Fit Center 5728 is at -1.016971 -2.775107 1.493714 ESP Fit Center 5729 is at -1.015852 -3.048391 1.166395 ESP Fit Center 5730 is at -1.119124 -3.264350 0.792960 ESP Fit Center 5731 is at -1.327719 -3.398198 0.387759 ESP Fit Center 5732 is at -0.914421 -3.357492 0.387759 ESP Fit Center 5733 is at -1.224942 -3.437255 -0.033637 ESP Fit Center 5734 is at -0.818480 -3.378815 -0.033637 ESP Fit Center 5735 is at -1.327719 -3.398198 -0.455032 ESP Fit Center 5736 is at -0.914421 -3.357492 -0.455032 ESP Fit Center 5737 is at -1.536314 -3.264350 -0.860233 ESP Fit Center 5738 is at -1.119124 -3.264350 -0.860233 ESP Fit Center 5739 is at -1.015852 -3.048391 -1.233668 ESP Fit Center 5740 is at -1.016971 -2.775107 -1.560987 ESP Fit Center 5741 is at -1.119336 -2.461502 -1.829611 ESP Fit Center 5742 is at -1.670258 0.816475 2.703107 ESP Fit Center 5743 is at -1.247885 0.816475 2.669865 ESP Fit Center 5744 is at -1.459071 1.182261 2.669865 ESP Fit Center 5745 is at -1.881444 1.182261 2.669865 ESP Fit Center 5746 is at -2.092631 0.816475 2.669865 ESP Fit Center 5747 is at -1.881444 0.450689 2.669865 ESP Fit Center 5748 is at -1.459071 0.450689 2.669865 ESP Fit Center 5749 is at -0.835912 0.816475 2.570959 ESP Fit Center 5750 is at -0.947693 1.233648 2.570959 ESP Fit Center 5751 is at -1.670258 1.650821 2.570959 ESP Fit Center 5752 is at -2.087431 1.539040 2.570959 ESP Fit Center 5753 is at -2.087431 0.093910 2.570959 ESP Fit Center 5754 is at -1.670258 -0.017871 2.570959 ESP Fit Center 5755 is at -0.947693 0.399302 2.570959 ESP Fit Center 5756 is at -0.444484 0.816475 2.408824 ESP Fit Center 5757 is at -2.283145 -0.245077 2.408824 ESP Fit Center 5758 is at -0.444484 0.816475 -2.402611 ESP Fit Center 5759 is at -2.283145 1.878027 -2.402611 ESP Fit Center 5760 is at -2.283145 -0.245077 -2.402611 ESP Fit Center 5761 is at -0.835912 0.816475 -2.564746 ESP Fit Center 5762 is at -1.670258 1.650821 -2.564746 ESP Fit Center 5763 is at -2.087431 1.539040 -2.564746 ESP Fit Center 5764 is at -2.392823 0.399302 -2.564746 ESP Fit Center 5765 is at -2.087431 0.093910 -2.564746 ESP Fit Center 5766 is at -1.247885 0.816475 -2.663652 ESP Fit Center 5767 is at -1.459071 1.182261 -2.663652 ESP Fit Center 5768 is at -1.881444 1.182261 -2.663652 ESP Fit Center 5769 is at -2.092631 0.816475 -2.663652 ESP Fit Center 5770 is at -1.881444 0.450689 -2.663652 ESP Fit Center 5771 is at -1.459071 0.450689 -2.663652 ESP Fit Center 5772 is at -1.670258 0.816475 -2.696893 ESP Fit Center 5773 is at -0.889948 2.072076 2.698033 ESP Fit Center 5774 is at -0.467575 2.072076 2.664791 ESP Fit Center 5775 is at -0.678761 2.437862 2.664791 ESP Fit Center 5776 is at -1.101135 2.437862 2.664791 ESP Fit Center 5777 is at -1.312321 2.072076 2.664791 ESP Fit Center 5778 is at -1.101135 1.706290 2.664791 ESP Fit Center 5779 is at -0.678761 1.706290 2.664791 ESP Fit Center 5780 is at -0.055602 2.072076 2.565886 ESP Fit Center 5781 is at -0.167383 2.489249 2.565886 ESP Fit Center 5782 is at -0.472775 2.794641 2.565886 ESP Fit Center 5783 is at -1.724294 2.072076 2.565886 ESP Fit Center 5784 is at -0.889948 1.237730 2.565886 ESP Fit Center 5785 is at -0.472775 1.349511 2.565886 ESP Fit Center 5786 is at -0.167383 1.654903 2.565886 ESP Fit Center 5787 is at 0.049050 2.859989 2.403751 ESP Fit Center 5788 is at -2.115722 2.072076 2.403751 ESP Fit Center 5789 is at -0.277061 1.010524 2.403751 ESP Fit Center 5790 is at 0.049050 1.284164 2.403751 ESP Fit Center 5791 is at 0.049050 2.859989 -2.407685 ESP Fit Center 5792 is at -0.277061 3.133628 -2.407685 ESP Fit Center 5793 is at -2.115722 2.072076 -2.407685 ESP Fit Center 5794 is at -0.277061 1.010524 -2.407685 ESP Fit Center 5795 is at -0.055602 2.072076 -2.569820 ESP Fit Center 5796 is at -0.167383 2.489249 -2.569820 ESP Fit Center 5797 is at -0.472775 2.794641 -2.569820 ESP Fit Center 5798 is at -1.612513 2.489249 -2.569820 ESP Fit Center 5799 is at -1.724294 2.072076 -2.569820 ESP Fit Center 5800 is at -1.612513 1.654903 -2.569820 ESP Fit Center 5801 is at -0.889948 1.237730 -2.569820 ESP Fit Center 5802 is at -0.472775 1.349511 -2.569820 ESP Fit Center 5803 is at -0.167383 1.654903 -2.569820 ESP Fit Center 5804 is at -0.467575 2.072076 -2.668726 ESP Fit Center 5805 is at -0.678761 2.437862 -2.668726 ESP Fit Center 5806 is at -1.101135 2.437862 -2.668726 ESP Fit Center 5807 is at -1.312321 2.072076 -2.668726 ESP Fit Center 5808 is at -1.101135 1.706290 -2.668726 ESP Fit Center 5809 is at -0.678761 1.706290 -2.668726 ESP Fit Center 5810 is at -0.889948 2.072076 -2.701967 ESP Fit Center 5811 is at -1.483015 3.259390 2.725347 ESP Fit Center 5812 is at -1.060642 3.259390 2.692106 ESP Fit Center 5813 is at -1.271829 3.625176 2.692106 ESP Fit Center 5814 is at -1.694202 3.625176 2.692106 ESP Fit Center 5815 is at -1.905388 3.259390 2.692106 ESP Fit Center 5816 is at -1.694202 2.893605 2.692106 ESP Fit Center 5817 is at -1.271829 2.893605 2.692106 ESP Fit Center 5818 is at -0.648669 3.259390 2.593200 ESP Fit Center 5819 is at -0.760450 3.676563 2.593200 ESP Fit Center 5820 is at -1.065842 3.981955 2.593200 ESP Fit Center 5821 is at -1.483015 4.093736 2.593200 ESP Fit Center 5822 is at -1.900188 3.981955 2.593200 ESP Fit Center 5823 is at -1.900188 2.536826 2.593200 ESP Fit Center 5824 is at -0.760450 2.842217 2.593200 ESP Fit Center 5825 is at -0.257241 3.259390 2.431065 ESP Fit Center 5826 is at -0.331164 3.678630 2.431065 ESP Fit Center 5827 is at -0.544018 4.047303 2.431065 ESP Fit Center 5828 is at -0.870128 4.320942 2.431065 ESP Fit Center 5829 is at -1.270162 4.466542 2.431065 ESP Fit Center 5830 is at -1.695869 4.466542 2.431065 ESP Fit Center 5831 is at -2.095902 2.197839 2.431065 ESP Fit Center 5832 is at 0.049929 3.670141 2.209693 ESP Fit Center 5833 is at -0.108615 4.052900 2.209693 ESP Fit Center 5834 is at -0.360822 4.381583 2.209693 ESP Fit Center 5835 is at -0.689505 4.633790 2.209693 ESP Fit Center 5836 is at -1.072264 4.792334 2.209693 ESP Fit Center 5837 is at -1.483015 4.846411 2.209693 ESP Fit Center 5838 is at -1.893766 4.792334 2.209693 ESP Fit Center 5839 is at 0.378306 3.684225 1.934536 ESP Fit Center 5840 is at 0.237104 4.087756 1.934536 ESP Fit Center 5841 is at -1.483015 5.168579 1.934536 ESP Fit Center 5842 is at -1.907850 5.120711 1.934536 ESP Fit Center 5843 is at -1.793880 5.421503 1.612367 ESP Fit Center 5844 is at -1.900764 5.628560 1.251122 ESP Fit Center 5845 is at -1.900764 5.628560 -1.200427 ESP Fit Center 5846 is at -1.793880 5.421503 -1.561673 ESP Fit Center 5847 is at 0.237104 4.087756 -1.883841 ESP Fit Center 5848 is at -1.483015 5.168579 -1.883841 ESP Fit Center 5849 is at -1.907850 5.120711 -1.883841 ESP Fit Center 5850 is at 0.049929 3.670141 -2.158999 ESP Fit Center 5851 is at -0.108615 4.052900 -2.158999 ESP Fit Center 5852 is at -0.360822 4.381583 -2.158999 ESP Fit Center 5853 is at -0.689505 4.633790 -2.158999 ESP Fit Center 5854 is at -1.072264 4.792334 -2.158999 ESP Fit Center 5855 is at -1.483015 4.846411 -2.158999 ESP Fit Center 5856 is at -1.893766 4.792334 -2.158999 ESP Fit Center 5857 is at -0.257241 3.259390 -2.380370 ESP Fit Center 5858 is at -0.331164 3.678630 -2.380370 ESP Fit Center 5859 is at -0.544018 4.047303 -2.380370 ESP Fit Center 5860 is at -0.870128 4.320942 -2.380370 ESP Fit Center 5861 is at -1.270162 4.466542 -2.380370 ESP Fit Center 5862 is at -1.695869 4.466542 -2.380370 ESP Fit Center 5863 is at -2.095902 4.320942 -2.380370 ESP Fit Center 5864 is at -0.648669 3.259390 -2.542505 ESP Fit Center 5865 is at -0.760450 3.676563 -2.542505 ESP Fit Center 5866 is at -1.065842 3.981955 -2.542505 ESP Fit Center 5867 is at -1.483015 4.093736 -2.542505 ESP Fit Center 5868 is at -1.900188 3.981955 -2.542505 ESP Fit Center 5869 is at -2.205580 3.676563 -2.542505 ESP Fit Center 5870 is at -2.205580 2.842217 -2.542505 ESP Fit Center 5871 is at -1.900188 2.536826 -2.542505 ESP Fit Center 5872 is at -1.060642 3.259390 -2.641411 ESP Fit Center 5873 is at -1.271829 3.625176 -2.641411 ESP Fit Center 5874 is at -1.694202 3.625176 -2.641411 ESP Fit Center 5875 is at -1.905388 3.259390 -2.641411 ESP Fit Center 5876 is at -1.694202 2.893605 -2.641411 ESP Fit Center 5877 is at -1.271829 2.893605 -2.641411 ESP Fit Center 5878 is at -1.483015 3.259390 -2.674653 ESP Fit Center 5879 is at -3.034442 0.920085 2.735879 ESP Fit Center 5880 is at -2.612069 0.920085 2.702638 ESP Fit Center 5881 is at -2.823255 1.285871 2.702638 ESP Fit Center 5882 is at -3.245628 1.285871 2.702638 ESP Fit Center 5883 is at -3.456815 0.920085 2.702638 ESP Fit Center 5884 is at -3.245628 0.554299 2.702638 ESP Fit Center 5885 is at -2.823255 0.554299 2.702638 ESP Fit Center 5886 is at -2.311877 1.337258 2.603732 ESP Fit Center 5887 is at -2.617269 1.642650 2.603732 ESP Fit Center 5888 is at -3.757006 1.337258 2.603732 ESP Fit Center 5889 is at -3.868787 0.920085 2.603732 ESP Fit Center 5890 is at -3.757006 0.502912 2.603732 ESP Fit Center 5891 is at -3.451615 0.197520 2.603732 ESP Fit Center 5892 is at -3.034442 0.085739 2.603732 ESP Fit Center 5893 is at -2.617269 0.197520 2.603732 ESP Fit Center 5894 is at -4.260216 0.920085 2.441597 ESP Fit Center 5895 is at -2.421554 -0.141467 2.441597 ESP Fit Center 5896 is at -2.421554 1.981637 -2.369838 ESP Fit Center 5897 is at -4.260216 0.920085 -2.369838 ESP Fit Center 5898 is at -2.617269 1.642650 -2.531973 ESP Fit Center 5899 is at -3.034442 1.754431 -2.531973 ESP Fit Center 5900 is at -3.757006 1.337258 -2.531973 ESP Fit Center 5901 is at -3.868787 0.920085 -2.531973 ESP Fit Center 5902 is at -3.757006 0.502912 -2.531973 ESP Fit Center 5903 is at -3.451615 0.197520 -2.531973 ESP Fit Center 5904 is at -3.034442 0.085739 -2.531973 ESP Fit Center 5905 is at -2.617269 0.197520 -2.531973 ESP Fit Center 5906 is at -2.612069 0.920085 -2.630879 ESP Fit Center 5907 is at -2.823255 1.285871 -2.630879 ESP Fit Center 5908 is at -3.245628 1.285871 -2.630879 ESP Fit Center 5909 is at -3.456815 0.920085 -2.630879 ESP Fit Center 5910 is at -3.245628 0.554299 -2.630879 ESP Fit Center 5911 is at -2.823255 0.554299 -2.630879 ESP Fit Center 5912 is at -3.034442 0.920085 -2.664121 ESP Fit Center 5913 is at -2.906153 3.356368 2.760664 ESP Fit Center 5914 is at -2.483780 3.356368 2.727423 ESP Fit Center 5915 is at -2.694966 3.722154 2.727423 ESP Fit Center 5916 is at -3.117339 3.722154 2.727423 ESP Fit Center 5917 is at -3.328526 3.356368 2.727423 ESP Fit Center 5918 is at -3.117339 2.990582 2.727423 ESP Fit Center 5919 is at -2.694966 2.990582 2.727423 ESP Fit Center 5920 is at -2.183588 3.773541 2.628517 ESP Fit Center 5921 is at -2.488980 4.078933 2.628517 ESP Fit Center 5922 is at -2.906153 4.190714 2.628517 ESP Fit Center 5923 is at -3.323326 4.078933 2.628517 ESP Fit Center 5924 is at -3.628717 3.773541 2.628517 ESP Fit Center 5925 is at -3.740498 3.356368 2.628517 ESP Fit Center 5926 is at -2.488980 2.633803 2.628517 ESP Fit Center 5927 is at -2.183588 2.939195 2.628517 ESP Fit Center 5928 is at -2.293265 4.417920 2.466382 ESP Fit Center 5929 is at -2.693299 4.563520 2.466382 ESP Fit Center 5930 is at -3.119006 4.563520 2.466382 ESP Fit Center 5931 is at -3.519040 4.417920 2.466382 ESP Fit Center 5932 is at -3.845150 4.144281 2.466382 ESP Fit Center 5933 is at -4.058004 3.775608 2.466382 ESP Fit Center 5934 is at -2.293265 2.294816 2.466382 ESP Fit Center 5935 is at -2.112643 4.730768 2.245010 ESP Fit Center 5936 is at -2.495402 4.889312 2.245010 ESP Fit Center 5937 is at -2.906153 4.943388 2.245010 ESP Fit Center 5938 is at -3.316904 4.889312 2.245010 ESP Fit Center 5939 is at -3.699663 4.730768 2.245010 ESP Fit Center 5940 is at -4.028345 4.478561 2.245010 ESP Fit Center 5941 is at -4.280552 4.149878 2.245010 ESP Fit Center 5942 is at -4.439096 3.767119 2.245010 ESP Fit Center 5943 is at -2.077787 5.076487 1.969853 ESP Fit Center 5944 is at -2.481318 5.217689 1.969853 ESP Fit Center 5945 is at -2.906153 5.265557 1.969853 ESP Fit Center 5946 is at -4.398816 4.546728 1.969853 ESP Fit Center 5947 is at -4.626272 4.184734 1.969853 ESP Fit Center 5948 is at -2.391174 5.479141 1.647685 ESP Fit Center 5949 is at -2.083349 5.617003 1.286439 ESP Fit Center 5950 is at -5.166788 4.179172 1.286439 ESP Fit Center 5951 is at -2.083349 5.617003 -1.165110 ESP Fit Center 5952 is at -5.166788 4.179172 -1.165110 ESP Fit Center 5953 is at -2.391174 5.479141 -1.526356 ESP Fit Center 5954 is at -4.847677 4.357293 -1.526356 ESP Fit Center 5955 is at -5.002017 3.971770 -1.526356 ESP Fit Center 5956 is at -2.481318 5.217689 -1.848524 ESP Fit Center 5957 is at -2.906153 5.265557 -1.848524 ESP Fit Center 5958 is at -4.398816 4.546728 -1.848524 ESP Fit Center 5959 is at -4.626272 4.184734 -1.848524 ESP Fit Center 5960 is at -2.495402 4.889312 -2.123681 ESP Fit Center 5961 is at -2.906153 4.943388 -2.123681 ESP Fit Center 5962 is at -3.316904 4.889312 -2.123681 ESP Fit Center 5963 is at -3.699663 4.730768 -2.123681 ESP Fit Center 5964 is at -4.028345 4.478561 -2.123681 ESP Fit Center 5965 is at -4.280552 4.149878 -2.123681 ESP Fit Center 5966 is at -4.439096 3.767119 -2.123681 ESP Fit Center 5967 is at -2.293265 4.417920 -2.345053 ESP Fit Center 5968 is at -2.693299 4.563520 -2.345053 ESP Fit Center 5969 is at -3.119006 4.563520 -2.345053 ESP Fit Center 5970 is at -3.519040 4.417920 -2.345053 ESP Fit Center 5971 is at -3.845150 4.144281 -2.345053 ESP Fit Center 5972 is at -4.058004 3.775608 -2.345053 ESP Fit Center 5973 is at -2.488980 4.078933 -2.507188 ESP Fit Center 5974 is at -2.906153 4.190714 -2.507188 ESP Fit Center 5975 is at -3.323326 4.078933 -2.507188 ESP Fit Center 5976 is at -3.628717 3.773541 -2.507188 ESP Fit Center 5977 is at -3.740498 3.356368 -2.507188 ESP Fit Center 5978 is at -2.488980 2.633803 -2.507188 ESP Fit Center 5979 is at -2.483780 3.356368 -2.606094 ESP Fit Center 5980 is at -2.694966 3.722154 -2.606094 ESP Fit Center 5981 is at -3.117339 3.722154 -2.606094 ESP Fit Center 5982 is at -3.328526 3.356368 -2.606094 ESP Fit Center 5983 is at -3.117339 2.990582 -2.606094 ESP Fit Center 5984 is at -2.694966 2.990582 -2.606094 ESP Fit Center 5985 is at 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Center 6004 is at 0.172448 5.580745 1.221849 ESP Fit Center 6005 is at -0.188684 5.789245 1.221849 ESP Fit Center 6006 is at -0.588165 5.908842 1.221849 ESP Fit Center 6007 is at -1.004460 5.933088 1.221849 ESP Fit Center 6008 is at -1.415124 5.860677 1.221849 ESP Fit Center 6009 is at -1.798020 5.695512 1.221849 ESP Fit Center 6010 is at 1.051939 4.555057 0.848414 ESP Fit Center 6011 is at 0.923020 4.951828 0.848414 ESP Fit Center 6012 is at 0.714425 5.313125 0.848414 ESP Fit Center 6013 is at 0.435270 5.623157 0.848414 ESP Fit Center 6014 is at 0.097757 5.868375 0.848414 ESP Fit Center 6015 is at -0.283365 6.038061 0.848414 ESP Fit Center 6016 is at -0.691438 6.124800 0.848414 ESP Fit Center 6017 is at -1.108628 6.124800 0.848414 ESP Fit Center 6018 is at -1.516701 6.038061 0.848414 ESP Fit Center 6019 is at -1.897823 5.868375 0.848414 ESP Fit Center 6020 is at 1.177757 4.553450 0.443212 ESP Fit Center 6021 is at 1.057202 4.950866 0.443212 ESP Fit Center 6022 is at 0.861432 5.317126 0.443212 ESP Fit Center 6023 is at 0.597970 5.638155 0.443212 ESP Fit Center 6024 is at 0.276940 5.901617 0.443212 ESP Fit Center 6025 is at -0.089320 6.097387 0.443212 ESP Fit Center 6026 is at -0.486735 6.217942 0.443212 ESP Fit Center 6027 is at -0.900033 6.258648 0.443212 ESP Fit Center 6028 is at -1.313331 6.217942 0.443212 ESP Fit Center 6029 is at -1.710746 6.097387 0.443212 ESP Fit Center 6030 is at 1.220933 4.548935 0.021817 ESP Fit Center 6031 is at 1.105242 4.942943 0.021817 ESP Fit Center 6032 is at 0.917075 5.307936 0.021817 ESP Fit Center 6033 is at 0.663232 5.630723 0.021817 ESP Fit Center 6034 is at 0.352890 5.899636 0.021817 ESP Fit Center 6035 is at -0.002737 6.104957 0.021817 ESP Fit Center 6036 is at -0.390794 6.239265 0.021817 ESP Fit Center 6037 is at -0.797256 6.297706 0.021817 ESP Fit Center 6038 is at -1.207433 6.278166 0.021817 ESP Fit Center 6039 is at -1.606500 6.181354 0.021817 ESP Fit Center 6040 is at -1.980033 6.010767 0.021817 ESP Fit Center 6041 is at 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Center 6078 is at 0.227628 4.550587 -1.774157 ESP Fit Center 6079 is at 0.019245 4.911518 -1.774157 ESP Fit Center 6080 is at -0.300017 5.179410 -1.774157 ESP Fit Center 6081 is at -0.691650 5.321953 -1.774157 ESP Fit Center 6082 is at -1.108416 5.321953 -1.774157 ESP Fit Center 6083 is at -0.184180 4.553450 -1.973762 ESP Fit Center 6084 is at -0.486735 4.856005 -1.973762 ESP Fit Center 6085 is at -3.643205 2.258738 2.765269 ESP Fit Center 6086 is at -3.220832 2.258738 2.732027 ESP Fit Center 6087 is at -3.432019 2.624523 2.732027 ESP Fit Center 6088 is at -3.854392 2.624523 2.732027 ESP Fit Center 6089 is at -4.065578 2.258738 2.732027 ESP Fit Center 6090 is at -3.854392 1.892952 2.732027 ESP Fit Center 6091 is at -3.432019 1.892952 2.732027 ESP Fit Center 6092 is at -2.808859 2.258738 2.633121 ESP Fit Center 6093 is at -4.060378 2.981302 2.633121 ESP Fit Center 6094 is at -4.365770 2.675910 2.633121 ESP Fit Center 6095 is at -4.477551 2.258738 2.633121 ESP Fit Center 6096 is at 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ESP Fit Center 6115 is at -5.135869 3.449097 1.974457 ESP Fit Center 6116 is at -5.363325 1.430372 1.974457 ESP Fit Center 6117 is at -5.135869 1.068378 1.974457 ESP Fit Center 6118 is at -5.073648 3.909556 1.652289 ESP Fit Center 6119 is at -5.073648 3.909556 -1.521751 ESP Fit Center 6120 is at -4.833565 3.751401 -1.843919 ESP Fit Center 6121 is at -5.135869 3.449097 -1.843919 ESP Fit Center 6122 is at -5.363325 3.087103 -1.843919 ESP Fit Center 6123 is at -5.363325 1.430372 -1.843919 ESP Fit Center 6124 is at -4.765398 3.380930 -2.119077 ESP Fit Center 6125 is at -5.017605 3.052248 -2.119077 ESP Fit Center 6126 is at -5.176149 2.669489 -2.119077 ESP Fit Center 6127 is at -5.230225 2.258738 -2.119077 ESP Fit Center 6128 is at -5.176149 1.847986 -2.119077 ESP Fit Center 6129 is at -5.017605 1.465227 -2.119077 ESP Fit Center 6130 is at -4.765398 1.136545 -2.119077 ESP Fit Center 6131 is at -4.256092 3.320289 -2.340449 ESP Fit Center 6132 is at -4.582203 3.046650 -2.340449 ESP Fit Center 6133 is at -4.795056 2.677977 -2.340449 ESP Fit Center 6134 is at -4.868980 2.258738 -2.340449 ESP Fit Center 6135 is at -4.795056 1.839498 -2.340449 ESP Fit Center 6136 is at -4.582203 1.470825 -2.340449 ESP Fit Center 6137 is at -2.808859 2.258738 -2.502584 ESP Fit Center 6138 is at -4.060378 2.981302 -2.502584 ESP Fit Center 6139 is at -4.365770 2.675910 -2.502584 ESP Fit Center 6140 is at -4.477551 2.258738 -2.502584 ESP Fit Center 6141 is at -4.365770 1.841565 -2.502584 ESP Fit Center 6142 is at -4.060378 1.536173 -2.502584 ESP Fit Center 6143 is at -2.920641 1.841565 -2.502584 ESP Fit Center 6144 is at -3.220832 2.258738 -2.601490 ESP Fit Center 6145 is at -3.432019 2.624523 -2.601490 ESP Fit Center 6146 is at -3.854392 2.624523 -2.601490 ESP Fit Center 6147 is at -4.065578 2.258738 -2.601490 ESP Fit Center 6148 is at -3.854392 1.892952 -2.601490 ESP Fit Center 6149 is at -3.432019 1.892952 -2.601490 ESP Fit Center 6150 is at -3.643205 2.258738 -2.634731 ESP Fit Center 6151 is at 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2.035915 ESP Fit Center 6170 is at -5.553871 0.888436 1.754030 ESP Fit Center 6171 is at -5.747070 0.503746 1.754030 ESP Fit Center 6172 is at -5.846345 0.084872 1.754030 ESP Fit Center 6173 is at -5.849430 0.893455 1.425590 ESP Fit Center 6174 is at -6.017766 0.501187 1.425590 ESP Fit Center 6175 is at -6.103692 0.083063 1.425590 ESP Fit Center 6176 is at -6.156768 0.703288 1.059553 ESP Fit Center 6177 is at -6.273312 0.293680 1.059553 ESP Fit Center 6178 is at -6.312605 -0.130367 1.059553 ESP Fit Center 6179 is at -6.300421 0.705150 0.665904 ESP Fit Center 6180 is at -6.410632 0.293836 0.665904 ESP Fit Center 6181 is at -6.447745 -0.130367 0.665904 ESP Fit Center 6182 is at -6.435214 0.502449 0.255381 ESP Fit Center 6183 is at -6.507202 0.082614 0.255381 ESP Fit Center 6184 is at -6.293309 0.904079 -0.160819 ESP Fit Center 6185 is at -6.435214 0.502449 -0.160819 ESP Fit Center 6186 is at -6.507202 0.082614 -0.160819 ESP Fit Center 6187 is at -6.300421 0.705150 -0.571343 ESP Fit Center 6188 is at -6.410632 0.293836 -0.571343 ESP Fit Center 6189 is at -6.447745 -0.130367 -0.571343 ESP Fit Center 6190 is at -6.156768 0.703288 -0.964992 ESP Fit Center 6191 is at -6.273312 0.293680 -0.964992 ESP Fit Center 6192 is at -6.312605 -0.130367 -0.964992 ESP Fit Center 6193 is at -5.849430 0.893455 -1.331028 ESP Fit Center 6194 is at -6.017766 0.501187 -1.331028 ESP Fit Center 6195 is at -6.103692 0.083063 -1.331028 ESP Fit Center 6196 is at -5.553871 0.888436 -1.659469 ESP Fit Center 6197 is at -5.747070 0.503746 -1.659469 ESP Fit Center 6198 is at -5.846345 0.084872 -1.659469 ESP Fit Center 6199 is at -5.205515 0.846441 -1.941353 ESP Fit Center 6200 is at -5.424531 0.486284 -1.941353 ESP Fit Center 6201 is at -5.538256 0.080394 -1.941353 ESP Fit Center 6202 is at -5.538256 -0.341128 -1.941353 ESP Fit Center 6203 is at -4.604550 0.908333 -2.168993 ESP Fit Center 6204 is at -4.923641 0.640584 -2.168993 ESP Fit Center 6205 is at -5.131912 0.279847 -2.168993 ESP Fit Center 6206 is at -5.204244 -0.130367 -2.168993 ESP Fit Center 6207 is at -4.413978 0.578252 -2.336179 ESP Fit Center 6208 is at -4.713476 0.278754 -2.336179 ESP Fit Center 6209 is at -4.823099 -0.130367 -2.336179 ESP Fit Center 6210 is at -4.713476 -0.539489 -2.336179 ESP Fit Center 6211 is at -3.590078 -0.130367 -2.438350 ESP Fit Center 6212 is at -4.212246 0.228841 -2.438350 ESP Fit Center 6213 is at -4.419635 -0.130367 -2.438350 ESP Fit Center 6214 is at -4.212246 -0.489576 -2.438350 ESP Fit Center 6215 is at -4.004857 -0.130367 -2.472719 ESP Fit Center 6216 is at -3.370735 5.132135 2.077807 ESP Fit Center 6217 is at -3.784033 5.021392 2.077807 ESP Fit Center 6218 is at -4.086588 4.718837 2.077807 ESP Fit Center 6219 is at -3.162351 5.487339 1.878202 ESP Fit Center 6220 is at -3.579118 5.487339 1.878202 ESP Fit Center 6221 is at -3.970750 5.344797 1.878202 ESP Fit Center 6222 is at -4.290012 5.076904 1.878202 ESP Fit Center 6223 is at -4.498395 4.715974 1.878202 ESP Fit Center 6224 is at 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ESP Fit Center 6353 is at -6.646196 2.761274 0.917675 ESP Fit Center 6354 is at -6.689804 2.346370 0.917675 ESP Fit Center 6355 is at -6.646196 1.931466 0.917675 ESP Fit Center 6356 is at -6.517277 1.534695 0.917675 ESP Fit Center 6357 is at -6.308682 1.173398 0.917675 ESP Fit Center 6358 is at -5.504937 4.303605 0.512474 ESP Fit Center 6359 is at -5.871197 4.107835 0.512474 ESP Fit Center 6360 is at -6.192227 3.844373 0.512474 ESP Fit Center 6361 is at -6.455689 3.523343 0.512474 ESP Fit Center 6362 is at -6.651459 3.157083 0.512474 ESP Fit Center 6363 is at -6.772014 2.759668 0.512474 ESP Fit Center 6364 is at -6.812720 2.346370 0.512474 ESP Fit Center 6365 is at -6.772014 1.933072 0.512474 ESP Fit Center 6366 is at -6.651459 1.535657 0.512474 ESP Fit Center 6367 is at -6.455689 1.169397 0.512474 ESP Fit Center 6368 is at -5.774224 4.216985 0.091079 ESP Fit Center 6369 is at -6.108723 3.978789 0.091079 ESP Fit Center 6370 is at -6.392099 3.681593 0.091079 ESP Fit Center 6371 is at 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ESP Fit Center 6444 is at -3.159414 -1.286436 3.021728 ESP Fit Center 6445 is at -3.370112 -1.651375 3.021728 ESP Fit Center 6446 is at -3.159414 -2.016314 3.021728 ESP Fit Center 6447 is at -2.738019 -2.016314 3.021728 ESP Fit Center 6448 is at -2.122121 -1.651375 2.898812 ESP Fit Center 6449 is at -2.232864 -1.238077 2.898812 ESP Fit Center 6450 is at -2.535419 -0.935521 2.898812 ESP Fit Center 6451 is at -2.948717 -0.824779 2.898812 ESP Fit Center 6452 is at -3.362015 -0.935521 2.898812 ESP Fit Center 6453 is at -3.664570 -1.238077 2.898812 ESP Fit Center 6454 is at -3.775313 -1.651375 2.898812 ESP Fit Center 6455 is at -3.664570 -2.064673 2.898812 ESP Fit Center 6456 is at -3.362015 -2.367228 2.898812 ESP Fit Center 6457 is at -2.948717 -2.477971 2.898812 ESP Fit Center 6458 is at -2.535419 -2.367228 2.898812 ESP Fit Center 6459 is at -2.232864 -2.064673 2.898812 ESP Fit Center 6460 is at -1.748685 -1.651375 2.699206 ESP Fit Center 6461 is at -1.821056 -1.240940 2.699206 ESP Fit Center 6462 is at -2.029439 -0.880009 2.699206 ESP Fit Center 6463 is at -2.348701 -0.612117 2.699206 ESP Fit Center 6464 is at -2.740334 -0.469574 2.699206 ESP Fit Center 6465 is at -3.157100 -0.469574 2.699206 ESP Fit Center 6466 is at -3.548733 -0.612117 2.699206 ESP Fit Center 6467 is at -3.867995 -0.880009 2.699206 ESP Fit Center 6468 is at -4.076378 -1.240940 2.699206 ESP Fit Center 6469 is at -4.148749 -1.651375 2.699206 ESP Fit Center 6470 is at -4.076378 -2.061810 2.699206 ESP Fit Center 6471 is at -3.867995 -2.422740 2.699206 ESP Fit Center 6472 is at -3.548733 -2.690633 2.699206 ESP Fit Center 6473 is at -3.157100 -2.833175 2.699206 ESP Fit Center 6474 is at -2.740334 -2.833175 2.699206 ESP Fit Center 6475 is at -2.348701 -2.690633 2.699206 ESP Fit Center 6476 is at -2.029439 -2.422740 2.699206 ESP Fit Center 6477 is at -1.821056 -2.061810 2.699206 ESP Fit Center 6478 is at -1.421366 -1.651375 2.430583 ESP Fit Center 6479 is at -2.246036 -0.295263 2.430583 ESP Fit Center 6480 is at -2.246036 -3.007487 2.430583 ESP Fit Center 6481 is at -1.906219 -2.767618 2.430583 ESP Fit Center 6482 is at -1.643719 -2.444962 2.430583 ESP Fit Center 6483 is at -1.478005 -2.063449 2.430583 ESP Fit Center 6484 is at -1.876235 -3.091967 2.103264 ESP Fit Center 6485 is at -1.572921 -2.805805 2.103264 ESP Fit Center 6486 is at -1.343776 -2.457407 2.103264 ESP Fit Center 6487 is at -1.201153 -2.065555 2.103264 ESP Fit Center 6488 is at -1.613413 -3.134380 1.729828 ESP Fit Center 6489 is at -1.334259 -2.824347 1.729828 ESP Fit Center 6490 is at -1.450714 -3.149378 1.324627 ESP Fit Center 6491 is at -1.492850 -3.127897 -1.314512 ESP Fit Center 6492 is at -1.655549 -3.112899 -1.719713 ESP Fit Center 6493 is at -1.376395 -2.802866 -1.719713 ESP Fit Center 6494 is at -1.918371 -3.070486 -2.093149 ESP Fit Center 6495 is at -1.615057 -2.784324 -2.093149 ESP Fit Center 6496 is at -1.385911 -2.435926 -2.093149 ESP Fit Center 6497 is at -1.463502 -1.629894 -2.420468 ESP Fit Center 6498 is at -2.288172 -0.273782 -2.420468 ESP Fit Center 6499 is at -2.288172 -2.986006 -2.420468 ESP Fit Center 6500 is at -1.948355 -2.746137 -2.420468 ESP Fit Center 6501 is at -1.685855 -2.423481 -2.420468 ESP Fit Center 6502 is at -1.520140 -2.041968 -2.420468 ESP Fit Center 6503 is at -1.790821 -1.629894 -2.689091 ESP Fit Center 6504 is at -1.863192 -1.219459 -2.689091 ESP Fit Center 6505 is at -2.071575 -0.858528 -2.689091 ESP Fit Center 6506 is at -2.390837 -0.590636 -2.689091 ESP Fit Center 6507 is at -2.782469 -0.448093 -2.689091 ESP Fit Center 6508 is at -3.199236 -0.448093 -2.689091 ESP Fit Center 6509 is at -3.590869 -0.590636 -2.689091 ESP Fit Center 6510 is at -3.910130 -0.858528 -2.689091 ESP Fit Center 6511 is at -4.118514 -1.219459 -2.689091 ESP Fit Center 6512 is at -4.190884 -1.629894 -2.689091 ESP Fit Center 6513 is at -4.118514 -2.040329 -2.689091 ESP Fit Center 6514 is at -3.910130 -2.401259 -2.689091 ESP Fit Center 6515 is at -3.590869 -2.669152 -2.689091 ESP Fit 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1.779937 ESP Fit Center 6858 is at -6.987008 -3.404951 1.779937 ESP Fit Center 6859 is at -6.707854 -3.714983 1.779937 ESP Fit Center 6860 is at -6.370340 -3.960201 1.779937 ESP Fit Center 6861 is at -6.183264 -0.274743 1.374735 ESP Fit Center 6862 is at -6.549524 -0.470513 1.374735 ESP Fit Center 6863 is at -6.870553 -0.733975 1.374735 ESP Fit Center 6864 is at -7.134016 -1.055005 1.374735 ESP Fit Center 6865 is at -7.329786 -1.421265 1.374735 ESP Fit Center 6866 is at -7.450340 -1.818680 1.374735 ESP Fit Center 6867 is at -7.491047 -2.231978 1.374735 ESP Fit Center 6868 is at -7.450340 -2.645276 1.374735 ESP Fit Center 6869 is at -7.329786 -3.042692 1.374735 ESP Fit Center 6870 is at -7.134016 -3.408952 1.374735 ESP Fit Center 6871 is at -6.870553 -3.729981 1.374735 ESP Fit Center 6872 is at -6.452550 -0.361363 0.953340 ESP Fit Center 6873 is at -6.787050 -0.599559 0.953340 ESP Fit Center 6874 is at -7.070425 -0.896755 0.953340 ESP Fit Center 6875 is at -7.292435 -1.242209 0.953340 ESP Fit Center 6876 is at -7.445055 -1.623436 0.953340 ESP Fit Center 6877 is at -7.522770 -2.026657 0.953340 ESP Fit Center 6878 is at -7.522770 -2.437299 0.953340 ESP Fit Center 6879 is at -7.445055 -2.840521 0.953340 ESP Fit Center 6880 is at -7.292435 -3.221748 0.953340 ESP Fit Center 6881 is at -7.070425 -3.567202 0.953340 ESP Fit Center 6882 is at -6.870553 -0.733975 0.531945 ESP Fit Center 6883 is at -7.134016 -1.055005 0.531945 ESP Fit Center 6884 is at -7.329786 -1.421265 0.531945 ESP Fit Center 6885 is at -7.450340 -1.818680 0.531945 ESP Fit Center 6886 is at -7.491047 -2.231978 0.531945 ESP Fit Center 6887 is at -7.450340 -2.645276 0.531945 ESP Fit Center 6888 is at -3.719817 -3.967948 2.996700 ESP Fit Center 6889 is at -3.298422 -3.967948 2.955196 ESP Fit Center 6890 is at -3.509120 -3.603009 2.955196 ESP Fit Center 6891 is at -3.930515 -3.603009 2.955196 ESP Fit Center 6892 is at -4.141213 -3.967948 2.955196 ESP Fit Center 6893 is at -3.930515 -4.332887 2.955196 ESP Fit Center 6894 is at -3.509120 -4.332887 2.955196 ESP Fit Center 6895 is at -2.893221 -3.967948 2.832280 ESP Fit Center 6896 is at -3.003964 -3.554650 2.832280 ESP Fit Center 6897 is at -3.306519 -3.252094 2.832280 ESP Fit Center 6898 is at -3.719817 -3.141352 2.832280 ESP Fit Center 6899 is at -4.133116 -3.252094 2.832280 ESP Fit Center 6900 is at -4.435671 -3.554650 2.832280 ESP Fit Center 6901 is at -4.546414 -3.967948 2.832280 ESP Fit Center 6902 is at -4.435671 -4.381246 2.832280 ESP Fit Center 6903 is at -4.133116 -4.683801 2.832280 ESP Fit Center 6904 is at -3.719817 -4.794544 2.832280 ESP Fit Center 6905 is at -3.306519 -4.683801 2.832280 ESP Fit Center 6906 is at -3.003964 -4.381246 2.832280 ESP Fit Center 6907 is at -2.519786 -3.967948 2.632675 ESP Fit Center 6908 is at -2.592157 -3.557513 2.632675 ESP Fit Center 6909 is at -2.800540 -3.196582 2.632675 ESP Fit Center 6910 is at -3.928201 -2.786147 2.632675 ESP Fit Center 6911 is at -4.919849 -3.967948 2.632675 ESP Fit Center 6912 is at -4.847478 -4.378383 2.632675 ESP Fit Center 6913 is at -4.639095 -4.739313 2.632675 ESP Fit Center 6914 is at -4.319833 -5.007206 2.632675 ESP Fit Center 6915 is at -3.928201 -5.149748 2.632675 ESP Fit Center 6916 is at -3.511434 -5.149748 2.632675 ESP Fit Center 6917 is at -3.119802 -5.007206 2.632675 ESP Fit Center 6918 is at -2.800540 -4.739313 2.632675 ESP Fit Center 6919 is at -2.592157 -4.378383 2.632675 ESP Fit Center 6920 is at -2.192467 -3.967948 2.364051 ESP Fit Center 6921 is at -2.249105 -3.555873 2.364051 ESP Fit Center 6922 is at -2.414819 -3.174361 2.364051 ESP Fit Center 6923 is at -4.600611 -5.215747 2.364051 ESP Fit Center 6924 is at -4.231296 -5.407111 2.364051 ESP Fit Center 6925 is at -3.824048 -5.491738 2.364051 ESP Fit Center 6926 is at -3.409069 -5.463352 2.364051 ESP Fit Center 6927 is at -3.017137 -5.324060 2.364051 ESP Fit Center 6928 is at -2.677319 -5.084191 2.364051 ESP Fit Center 6929 is at -2.414819 -4.761535 2.364051 ESP Fit Center 6930 is at -2.249105 -4.380022 2.364051 ESP Fit Center 6931 is at -1.923843 -3.967948 2.036732 ESP Fit Center 6932 is at -1.972254 -3.553768 2.036732 ESP Fit Center 6933 is at -4.234909 -5.688472 2.036732 ESP Fit Center 6934 is at -3.824244 -5.760884 2.036732 ESP Fit Center 6935 is at -3.407950 -5.736637 2.036732 ESP Fit Center 6936 is at -3.008468 -5.617040 2.036732 ESP Fit Center 6937 is at -2.647336 -5.408540 2.036732 ESP Fit Center 6938 is at -2.344021 -5.122378 2.036732 ESP Fit Center 6939 is at -2.114876 -4.773980 2.036732 ESP Fit Center 6940 is at -1.972254 -4.382128 2.036732 ESP Fit Center 6941 is at -1.724238 -3.967948 1.663296 ESP Fit Center 6942 is at -1.767846 -3.553043 1.663296 ESP Fit Center 6943 is at -3.928412 -5.952596 1.663296 ESP Fit Center 6944 is at -3.511223 -5.952596 1.663296 ESP Fit Center 6945 is at -3.103149 -5.865857 1.663296 ESP Fit Center 6946 is at -2.722028 -5.696171 1.663296 ESP Fit Center 6947 is at -2.384514 -5.450953 1.663296 ESP Fit Center 6948 is at -2.105360 -5.140920 1.663296 ESP Fit Center 6949 is at -1.896765 -4.779623 1.663296 ESP Fit Center 6950 is at -1.767846 -4.382852 1.663296 ESP Fit Center 6951 is at -1.601321 -3.967948 1.258095 ESP Fit Center 6952 is at -1.642028 -3.554650 1.258095 ESP Fit Center 6953 is at -3.306519 -6.045738 1.258095 ESP Fit Center 6954 is at -2.909104 -5.925183 1.258095 ESP Fit Center 6955 is at -2.542844 -5.729413 1.258095 ESP Fit Center 6956 is at -2.221814 -5.465951 1.258095 ESP Fit Center 6957 is at -1.958352 -5.144921 1.258095 ESP Fit Center 6958 is at -1.762582 -4.778661 1.258095 ESP Fit Center 6959 is at -1.642028 -4.381246 1.258095 ESP Fit Center 6960 is at -1.559817 -3.967948 0.836700 ESP Fit Center 6961 is at -1.598851 -3.559165 0.836700 ESP Fit Center 6962 is at -2.822521 -5.932753 0.836700 ESP Fit Center 6963 is at -2.466895 -5.727432 0.836700 ESP Fit Center 6964 is at -2.156552 -5.458518 0.836700 ESP Fit Center 6965 is at -1.902710 -5.135732 0.836700 ESP Fit Center 6966 is at -1.714543 -4.770739 0.836700 ESP Fit Center 6967 is at -1.598851 -4.376730 0.836700 ESP Fit Center 6968 is at -1.601321 -3.967948 0.415305 ESP Fit Center 6969 is at -1.642028 -3.554650 0.415305 ESP Fit Center 6970 is at -2.221814 -5.465951 0.415305 ESP Fit Center 6971 is at -1.958352 -5.144921 0.415305 ESP Fit Center 6972 is at -1.762582 -4.778661 0.415305 ESP Fit Center 6973 is at -1.642028 -4.381246 0.415305 ESP Fit Center 6974 is at -1.641074 -3.947702 -0.425370 ESP Fit Center 6975 is at -1.998105 -5.124675 -0.425370 ESP Fit Center 6976 is at -1.802335 -4.758415 -0.425370 ESP Fit Center 6977 is at -1.681781 -4.361000 -0.425370 ESP Fit Center 6978 is at -1.599570 -3.947702 -0.846765 ESP Fit Center 6979 is at -1.638604 -3.538919 -0.846765 ESP Fit Center 6980 is at -2.862274 -5.912507 -0.846765 ESP Fit Center 6981 is at -2.506648 -5.707186 -0.846765 ESP Fit Center 6982 is at -2.196305 -5.438272 -0.846765 ESP Fit Center 6983 is at -1.942463 -5.115486 -0.846765 ESP Fit Center 6984 is at -1.754296 -4.750493 -0.846765 ESP Fit Center 6985 is at -1.638604 -4.356484 -0.846765 ESP Fit Center 6986 is at -1.641074 -3.947702 -1.268160 ESP Fit Center 6987 is at -1.681781 -3.534404 -1.268160 ESP Fit Center 6988 is at -3.346272 -6.025492 -1.268160 ESP Fit Center 6989 is at -2.948857 -5.904937 -1.268160 ESP Fit Center 6990 is at -2.582597 -5.709167 -1.268160 ESP Fit Center 6991 is at -2.261567 -5.445705 -1.268160 ESP Fit Center 6992 is at -1.998105 -5.124675 -1.268160 ESP Fit Center 6993 is at -1.802335 -4.758415 -1.268160 ESP Fit Center 6994 is at -1.681781 -4.361000 -1.268160 ESP Fit Center 6995 is at -1.763991 -3.947702 -1.673361 ESP Fit Center 6996 is at -1.807599 -3.532797 -1.673361 ESP Fit Center 6997 is at -3.968165 -5.932349 -1.673361 ESP Fit Center 6998 is at -3.550976 -5.932349 -1.673361 ESP Fit Center 6999 is at -3.142902 -5.845611 -1.673361 ESP Fit Center 7000 is at -2.761781 -5.675924 -1.673361 ESP Fit Center 7001 is at -2.424267 -5.430706 -1.673361 ESP Fit Center 7002 is at -2.145112 -5.120674 -1.673361 ESP Fit Center 7003 is at -1.936518 -4.759377 -1.673361 ESP Fit Center 7004 is at -1.807599 -4.362606 -1.673361 ESP Fit Center 7005 is at -1.963596 -3.947702 -2.046797 ESP Fit Center 7006 is at -2.012007 -3.533521 -2.046797 ESP Fit Center 7007 is at -4.657558 -5.503061 -2.046797 ESP Fit Center 7008 is at -4.274662 -5.668226 -2.046797 ESP Fit Center 7009 is at -3.863997 -5.740638 -2.046797 ESP Fit Center 7010 is at -3.447703 -5.716391 -2.046797 ESP Fit Center 7011 is at -3.048221 -5.596794 -2.046797 ESP Fit Center 7012 is at -2.687089 -5.388294 -2.046797 ESP Fit Center 7013 is at -2.383774 -5.102132 -2.046797 ESP Fit Center 7014 is at -2.154629 -4.753734 -2.046797 ESP Fit Center 7015 is at -2.012007 -4.361882 -2.046797 ESP Fit Center 7016 is at -2.232220 -3.947702 -2.374116 ESP Fit Center 7017 is at -2.288858 -3.535627 -2.374116 ESP Fit Center 7018 is at -2.454572 -3.154115 -2.374116 ESP Fit Center 7019 is at -4.944354 -4.911594 -2.374116 ESP Fit Center 7020 is at -4.640364 -5.195501 -2.374116 ESP Fit Center 7021 is at -4.271049 -5.386865 -2.374116 ESP Fit Center 7022 is at -3.863801 -5.471492 -2.374116 ESP Fit Center 7023 is at -3.448822 -5.443106 -2.374116 ESP Fit Center 7024 is at -3.056890 -5.303814 -2.374116 ESP Fit Center 7025 is at -2.717072 -5.063944 -2.374116 ESP Fit Center 7026 is at -2.454572 -4.741289 -2.374116 ESP Fit Center 7027 is at -2.288858 -4.359776 -2.374116 ESP Fit Center 7028 is at -2.559539 -3.947702 -2.642739 ESP Fit Center 7029 is at -2.631910 -3.537267 -2.642739 ESP Fit Center 7030 is at -2.840293 -3.176336 -2.642739 ESP Fit Center 7031 is at -3.159555 -2.908444 -2.642739 ESP Fit Center 7032 is at -3.551187 -2.765901 -2.642739 ESP Fit Center 7033 is at -3.967954 -2.765901 -2.642739 ESP Fit Center 7034 is at -4.359586 -2.908444 -2.642739 ESP Fit Center 7035 is at -4.678848 -3.176336 -2.642739 ESP Fit Center 7036 is at -4.887231 -3.537267 -2.642739 ESP Fit Center 7037 is at -4.959602 -3.947702 -2.642739 ESP Fit Center 7038 is at -4.887231 -4.358137 -2.642739 ESP Fit Center 7039 is at -4.678848 -4.719067 -2.642739 ESP Fit Center 7040 is at -4.359586 -4.986960 -2.642739 ESP Fit Center 7041 is at -3.967954 -5.129502 -2.642739 ESP Fit Center 7042 is at -3.551187 -5.129502 -2.642739 ESP Fit Center 7043 is at -3.159555 -4.986960 -2.642739 ESP Fit Center 7044 is at -2.840293 -4.719067 -2.642739 ESP Fit Center 7045 is at -2.631910 -4.358137 -2.642739 ESP Fit Center 7046 is at -2.932974 -3.947702 -2.842345 ESP Fit Center 7047 is at -3.043717 -3.534404 -2.842345 ESP Fit Center 7048 is at -3.346272 -3.231848 -2.842345 ESP Fit Center 7049 is at -3.759570 -3.121105 -2.842345 ESP Fit Center 7050 is at -4.172869 -3.231848 -2.842345 ESP Fit Center 7051 is at -4.475424 -3.534404 -2.842345 ESP Fit Center 7052 is at -4.586167 -3.947702 -2.842345 ESP Fit Center 7053 is at -4.475424 -4.361000 -2.842345 ESP Fit Center 7054 is at -4.172869 -4.663555 -2.842345 ESP Fit Center 7055 is at -3.759570 -4.774298 -2.842345 ESP Fit Center 7056 is at -3.346272 -4.663555 -2.842345 ESP Fit Center 7057 is at -3.043717 -4.361000 -2.842345 ESP Fit Center 7058 is at -3.338175 -3.947702 -2.965261 ESP Fit Center 7059 is at -3.548873 -3.582763 -2.965261 ESP Fit Center 7060 is at -3.970268 -3.582763 -2.965261 ESP Fit Center 7061 is at -4.180966 -3.947702 -2.965261 ESP Fit Center 7062 is at -3.970268 -4.312641 -2.965261 ESP Fit Center 7063 is at -3.548873 -4.312641 -2.965261 ESP Fit Center 7064 is at -3.759570 -3.947702 -3.006765 ESP Fit Center 7065 is at 7.359412 -0.691301 -1.608248 ESP Fit Center 7066 is at 4.130948 0.760463 -2.979687 ESP Fit Center 7067 is at 3.812971 0.493649 -2.979687 ESP Fit Center 7068 is at 6.936458 1.124032 2.486382 ESP Fit Center 7069 is at 6.878655 0.703486 2.486382 ESP Fit Center 7070 is at 7.270970 1.124032 2.250258 ESP Fit Center 7071 is at 7.226707 1.531028 2.250258 ESP Fit Center 7072 is at 7.226707 0.717036 2.250258 ESP Fit Center 7073 is at 7.570214 1.124032 1.970783 ESP Fit Center 7074 is at 7.530593 1.538967 1.970783 ESP Fit Center 7075 is at 7.413160 1.938905 1.970783 ESP Fit Center 7076 is at 7.222161 2.309391 1.970783 ESP Fit Center 7077 is at 7.530593 0.709097 1.970783 ESP Fit Center 7078 is at 7.517385 2.319328 1.653165 ESP Fit Center 7079 is at 7.284602 2.663742 1.653165 ESP Fit Center 7080 is at 6.996960 2.963862 1.653165 ESP Fit Center 7081 is at 7.532649 2.689689 1.303319 ESP Fit Center 7082 is at 7.261195 3.007521 1.303319 ESP Fit Center 7083 is at 6.943364 3.278975 1.303319 ESP Fit Center 7084 is at 6.586981 3.497366 1.303319 ESP Fit Center 7085 is at 6.200821 3.657319 1.303319 ESP Fit Center 7086 is at 7.483016 3.010397 0.927763 ESP Fit Center 7087 is at 7.185923 3.296830 0.927763 ESP Fit Center 7088 is at 6.850292 3.536954 0.927763 ESP Fit Center 7089 is at 6.483274 3.725651 0.927763 ESP Fit Center 7090 is at 6.092694 3.858898 0.927763 ESP Fit Center 7091 is at 5.686875 3.933857 0.927763 ESP Fit Center 7092 is at 5.274467 3.948929 0.927763 ESP Fit Center 7093 is at 7.627772 3.012061 0.533492 ESP Fit Center 7094 is at 7.343112 3.306836 0.533492 ESP Fit Center 7095 is at 7.020197 3.559124 0.533492 ESP Fit Center 7096 is at 6.665313 3.764017 0.533492 ESP Fit Center 7097 is at 6.285367 3.917525 0.533492 ESP Fit Center 7098 is at 5.887755 4.016661 0.533492 ESP Fit Center 7099 is at 5.480215 4.059495 0.533492 ESP Fit Center 7100 is at 5.070680 4.045194 0.533492 ESP Fit Center 7101 is at 4.667121 3.974035 0.533492 ESP Fit Center 7102 is at 4.277392 3.847405 0.533492 ESP Fit Center 7103 is at 7.380418 3.348269 0.127851 ESP Fit Center 7104 is at 7.051374 3.605347 0.127851 ESP Fit Center 7105 is at 6.689754 3.814128 0.127851 ESP Fit Center 7106 is at 6.302596 3.970550 0.127851 ESP Fit Center 7107 is at 5.897436 4.071568 0.127851 ESP Fit Center 7108 is at 5.482161 4.115215 0.127851 ESP Fit Center 7109 is at 5.064852 4.100642 0.127851 ESP Fit Center 7110 is at 4.653633 4.028133 0.127851 ESP Fit Center 7111 is at 7.380418 3.348269 -0.281604 ESP Fit Center 7112 is at 7.051374 3.605347 -0.281604 ESP Fit Center 7113 is at 6.689754 3.814128 -0.281604 ESP Fit Center 7114 is at 6.302596 3.970550 -0.281604 ESP Fit Center 7115 is at 5.897436 4.071568 -0.281604 ESP Fit Center 7116 is at 5.482161 4.115215 -0.281604 ESP Fit Center 7117 is at 7.343112 3.306836 -0.687244 ESP Fit Center 7118 is at 7.020197 3.559124 -0.687244 ESP Fit Center 7119 is at 6.665313 3.764017 -0.687244 ESP Fit Center 7120 is at 6.285367 3.917525 -0.687244 ESP Fit Center 7121 is at 7.185923 3.296830 -1.081515 ESP Fit Center 7122 is at 6.850292 3.536954 -1.081515 ESP Fit Center 7123 is at 6.483274 3.725651 -1.081515 ESP Fit Center 7124 is at 7.261195 3.007521 -1.457071 ESP Fit Center 7125 is at 6.943364 3.278975 -1.457071 ESP Fit Center 7126 is at 6.586981 3.497366 -1.457071 ESP Fit Center 7127 is at 7.284602 2.663742 -1.806917 ESP Fit Center 7128 is at 6.996960 2.963862 -1.806917 ESP Fit Center 7129 is at 7.222161 2.309391 -2.124536 ESP Fit Center 7130 is at 6.964499 2.637036 -2.124536 ESP Fit Center 7131 is at 7.095986 1.918993 -2.404010 ESP Fit Center 7132 is at 6.884921 2.269786 -2.404010 ESP Fit Center 7133 is at 7.095986 0.329071 -2.404010 ESP Fit Center 7134 is at 6.936458 1.124032 -2.640135 ESP Fit Center 7135 is at 6.878655 1.544578 -2.640135 ESP Fit Center 7136 is at 6.709534 1.933934 -2.640135 ESP Fit Center 7137 is at 6.709534 0.314129 -2.640135 ESP Fit Center 7138 is at 6.878655 0.703486 -2.640135 ESP Fit Center 7139 is at 6.572910 1.124032 -2.828510 ESP Fit Center 7140 is at 6.500830 1.532815 -2.828510 ESP Fit Center 7141 is at 6.500830 0.715248 -2.828510 ESP Fit Center 7142 is at 6.187097 1.124032 -2.965628 ESP Fit Center 7143 is at 6.078659 0.719337 -2.965628 ESP Fit Center 7144 is at 5.786206 1.124032 -3.048934 ESP Fit Center 7145 is at 5.581956 0.770261 -3.048934 ESP Fit Center 7146 is at 5.308737 -1.173089 3.570654 ESP Fit Center 7147 is at 5.726055 -1.173089 3.539381 ESP Fit Center 7148 is at 5.517396 -0.811681 3.539381 ESP Fit Center 7149 is at 5.100077 -0.811681 3.539381 ESP Fit Center 7150 is at 4.891418 -1.173089 3.539381 ESP Fit Center 7151 is at 5.100077 -1.534497 3.539381 ESP Fit Center 7152 is at 5.517396 -1.534497 3.539381 ESP Fit Center 7153 is at 6.134051 -1.173089 3.446258 ESP Fit Center 7154 is at 6.023480 -0.760432 3.446258 ESP Fit Center 7155 is at 5.721394 -0.458346 3.446258 ESP Fit Center 7156 is at 5.308737 -0.347774 3.446258 ESP Fit Center 7157 is at 4.896079 -0.458346 3.446258 ESP Fit Center 7158 is at 4.593993 -0.760432 3.446258 ESP Fit Center 7159 is at 4.483422 -1.173089 3.446258 ESP Fit Center 7160 is at 4.593993 -1.585746 3.446258 ESP Fit Center 7161 is at 4.896079 -1.887832 3.446258 ESP Fit Center 7162 is at 5.308737 -1.998403 3.446258 ESP Fit Center 7163 is at 5.721394 -1.887832 3.446258 ESP Fit Center 7164 is at 6.023480 -1.585746 3.446258 ESP Fit Center 7165 is at 6.523611 -1.173089 3.293367 ESP Fit Center 7166 is at 6.450345 -0.757577 3.293367 ESP Fit Center 7167 is at 6.239384 -0.392183 3.293367 ESP Fit Center 7168 is at 5.916174 -0.120977 3.293367 ESP Fit Center 7169 is at 5.519697 0.023329 3.293367 ESP Fit Center 7170 is at 5.097776 0.023329 3.293367 ESP Fit Center 7171 is at 4.701299 -0.120977 3.293367 ESP Fit Center 7172 is at 4.378089 -0.392183 3.293367 ESP Fit Center 7173 is at 4.167128 -0.757577 3.293367 ESP Fit Center 7174 is at 4.093862 -1.173089 3.293367 ESP Fit Center 7175 is at 4.167128 -1.588601 3.293367 ESP Fit Center 7176 is at 4.378089 -1.953995 3.293367 ESP Fit Center 7177 is at 4.701299 -2.225201 3.293367 ESP Fit Center 7178 is at 5.097776 -2.369507 3.293367 ESP Fit Center 7179 is at 5.519697 -2.369507 3.293367 ESP Fit Center 7180 is at 5.916174 -2.225201 3.293367 ESP Fit Center 7181 is at 6.239384 -1.953995 3.293367 ESP Fit Center 7182 is at 6.450345 -1.588601 3.293367 ESP Fit Center 7183 is at 6.886033 -1.173089 3.084123 ESP Fit Center 7184 is at 6.832288 -0.764855 3.084123 ESP Fit Center 7185 is at 6.674715 -0.384441 3.084123 ESP Fit Center 7186 is at 6.424053 -0.057772 3.084123 ESP Fit Center 7187 is at 6.097385 0.192890 3.084123 ESP Fit Center 7188 is at 5.716971 0.350462 3.084123 ESP Fit Center 7189 is at 5.308737 0.404207 3.084123 ESP Fit Center 7190 is at 4.900502 0.350462 3.084123 ESP Fit Center 7191 is at 4.520089 0.192890 3.084123 ESP Fit Center 7192 is at 4.193420 -0.057772 3.084123 ESP Fit Center 7193 is at 3.942758 -0.384441 3.084123 ESP Fit Center 7194 is at 3.785186 -0.764855 3.084123 ESP Fit Center 7195 is at 3.731440 -1.173089 3.084123 ESP Fit Center 7196 is at 3.785186 -1.581323 3.084123 ESP Fit Center 7197 is at 3.942758 -1.961737 3.084123 ESP Fit Center 7198 is at 4.193420 -2.288406 3.084123 ESP Fit Center 7199 is at 4.520089 -2.539068 3.084123 ESP Fit Center 7200 is at 4.900502 -2.696640 3.084123 ESP Fit Center 7201 is at 5.308737 -2.750385 3.084123 ESP Fit Center 7202 is at 5.716971 -2.696640 3.084123 ESP Fit Center 7203 is at 6.097385 -2.539068 3.084123 ESP Fit Center 7204 is at 6.424053 -2.288406 3.084123 ESP Fit Center 7205 is at 6.674715 -1.961737 3.084123 ESP Fit Center 7206 is at 6.832288 -1.581323 3.084123 ESP Fit Center 7207 is at 7.037199 -0.373417 2.823199 ESP Fit Center 7208 is at 6.824883 -0.020545 2.823199 ESP Fit Center 7209 is at 6.541673 0.278436 2.823199 ESP Fit Center 7210 is at 6.200813 0.509545 2.823199 ESP Fit Center 7211 is at 3.926090 0.136623 2.823199 ESP Fit Center 7212 is at 3.415417 -0.967178 2.823199 ESP Fit Center 7213 is at 3.415417 -1.379000 2.823199 ESP Fit Center 7214 is at 3.503947 -1.781194 2.823199 ESP Fit Center 7215 is at 3.676866 -2.154953 2.823199 ESP Fit Center 7216 is at 3.926090 -2.482801 2.823199 ESP Fit Center 7217 is at 4.239965 -2.749409 2.823199 ESP Fit Center 7218 is at 4.603815 -2.942310 2.823199 ESP Fit Center 7219 is at 5.000625 -3.052484 2.823199 ESP Fit Center 7220 is at 5.411843 -3.074780 2.823199 ESP Fit Center 7221 is at 5.818240 -3.008154 2.823199 ESP Fit Center 7222 is at 6.200813 -2.855723 2.823199 ESP Fit Center 7223 is at 6.541673 -2.624614 2.823199 ESP Fit Center 7224 is at 6.824883 -2.325633 2.823199 ESP Fit Center 7225 is at 7.037199 -1.972761 2.823199 ESP Fit Center 7226 is at 7.150348 0.010443 2.516426 ESP Fit Center 7227 is at 6.893083 0.337582 2.516426 ESP Fit Center 7228 is at 3.875163 -2.827522 2.516426 ESP Fit Center 7229 is at 4.214173 -3.068930 2.516426 ESP Fit Center 7230 is at 4.592743 -3.241817 2.516426 ESP Fit Center 7231 is at 4.997191 -3.339935 2.516426 ESP Fit Center 7232 is at 5.412900 -3.359738 2.516426 ESP Fit Center 7233 is at 5.824843 -3.300509 2.516426 ESP Fit Center 7234 is at 6.218133 -3.164390 2.516426 ESP Fit Center 7235 is at 6.578556 -2.956300 2.516426 ESP Fit Center 7236 is at 6.893083 -2.683760 2.516426 ESP Fit Center 7237 is at 4.598679 -3.491670 2.170654 ESP Fit Center 7238 is at 5.000735 -3.578320 2.170654 ESP Fit Center 7239 is at 5.411651 -3.595775 2.170654 ESP Fit Center 7240 is at 5.819607 -3.543534 2.170654 ESP Fit Center 7241 is at 6.212866 -3.423100 2.170654 ESP Fit Center 7242 is at 6.580114 -3.237937 2.170654 ESP Fit Center 7243 is at 4.900999 -3.747446 1.793609 ESP Fit Center 7244 is at 5.308737 -3.779535 1.793609 ESP Fit Center 7245 is at 5.716475 -3.747446 1.793609 ESP Fit Center 7246 is at 6.114173 -3.651967 1.793609 ESP Fit Center 7247 is at 6.492039 -3.495450 1.793609 ESP Fit Center 7248 is at 5.413295 -3.900884 1.393713 ESP Fit Center 7249 is at 5.828466 -3.852955 1.393713 ESP Fit Center 7250 is at 6.231454 -3.742211 1.393713 ESP Fit Center 7251 is at 6.612815 -3.571250 1.393713 ESP Fit Center 7252 is at 5.517396 -3.957452 0.979898 ESP Fit Center 7253 is at 5.930053 -3.895254 0.979898 ESP Fit Center 7254 is at 6.328831 -3.772247 0.979898 ESP Fit Center 7255 is at 6.704822 -3.591180 0.979898 ESP Fit Center 7256 is at 5.517396 -3.957452 0.561410 ESP Fit Center 7257 is at 5.930053 -3.895254 0.561410 ESP Fit Center 7258 is at 6.328831 -3.772247 0.561410 ESP Fit Center 7259 is at 5.828466 -3.852955 0.147596 ESP Fit Center 7260 is at 6.231454 -3.742211 0.147596 ESP Fit Center 7261 is at 6.612815 -3.571250 0.147596 ESP Fit Center 7262 is at 6.114173 -3.651967 -0.252301 ESP Fit Center 7263 is at 6.492039 -3.495450 -0.252301 ESP Fit Center 7264 is at 5.819607 -3.543534 -0.629346 ESP Fit Center 7265 is at 6.212866 -3.423100 -0.629346 ESP Fit Center 7266 is at 5.824843 -3.300509 -0.975117 ESP Fit Center 7267 is at 6.218133 -3.164390 -0.975117 ESP Fit Center 7268 is at 5.818240 -3.008154 -1.281891 ESP Fit Center 7269 is at 6.200813 -2.855723 -1.281891 ESP Fit Center 7270 is at 1.177126 -1.476664 2.897517 ESP Fit Center 7271 is at 1.585626 -1.476664 2.869575 ESP Fit Center 7272 is at 1.381376 -1.122892 2.869575 ESP Fit Center 7273 is at 0.972877 -1.122892 2.869575 ESP Fit Center 7274 is at 0.768627 -1.476664 2.869575 ESP Fit Center 7275 is at 0.972877 -1.830435 2.869575 ESP Fit Center 7276 is at 1.381376 -1.830435 2.869575 ESP Fit Center 7277 is at 1.878079 -1.071968 2.786269 ESP Fit Center 7278 is at 1.581822 -0.775711 2.786269 ESP Fit Center 7279 is at 0.367736 -1.476664 2.786269 ESP Fit Center 7280 is at 0.476174 -1.881359 2.786269 ESP Fit Center 7281 is at 0.772431 -2.177616 2.786269 ESP Fit Center 7282 is at 1.177126 -2.286054 2.786269 ESP Fit Center 7283 is at 1.581822 -2.177616 2.786269 ESP Fit Center 7284 is at 1.878079 -1.881359 2.786269 ESP Fit Center 7285 is at 0.054003 -1.885447 2.649151 ESP Fit Center 7286 is at 0.261548 -2.244925 2.649151 ESP Fit Center 7287 is at 0.579525 -2.511740 2.649151 ESP Fit Center 7288 is at 0.969582 -2.653709 2.649151 ESP Fit Center 7289 is at 1.384671 -2.653709 2.649151 ESP Fit Center 7290 is at 1.774728 -2.511740 2.649151 ESP Fit Center 7291 is at -0.252578 -2.097672 2.460775 ESP Fit Center 7292 is at -0.032015 -2.460373 2.460775 ESP Fit Center 7293 is at 0.278225 -2.750117 2.460775 ESP Fit Center 7294 is at 0.655132 -2.945415 2.460775 ESP Fit Center 7295 is at 1.070753 -3.031782 2.460775 ESP Fit Center 7296 is at 1.494264 -3.002813 2.460775 ESP Fit Center 7297 is at 1.894254 -2.860656 2.460775 ESP Fit Center 7298 is at -0.445130 -2.452743 2.224651 ESP Fit Center 7299 is at -0.197375 -2.778660 2.224651 ESP Fit Center 7300 is at 0.114651 -3.043697 2.224651 ESP Fit Center 7301 is at 0.476357 -3.235462 2.224651 ESP Fit Center 7302 is at 0.870830 -3.344987 2.224651 ESP Fit Center 7303 is at 1.279626 -3.367151 2.224651 ESP Fit Center 7304 is at 1.683628 -3.300918 2.224651 ESP Fit Center 7305 is at -0.546301 -2.831982 1.945176 ESP Fit Center 7306 is at -0.258661 -3.133651 1.945176 ESP Fit Center 7307 is at 0.080873 -3.375431 1.945176 ESP Fit Center 7308 is at 0.460027 -3.548585 1.945176 ESP Fit Center 7309 is at 0.865100 -3.646855 1.945176 ESP Fit Center 7310 is at 1.281450 -3.666688 1.945176 ESP Fit Center 7311 is at 1.694030 -3.607368 1.945176 ESP Fit Center 7312 is at -0.592323 -3.172543 1.627558 ESP Fit Center 7313 is at -0.280266 -3.447188 1.627558 ESP Fit Center 7314 is at 0.073718 -3.665144 1.627558 ESP Fit Center 7315 is at 0.459444 -3.820142 1.627558 ESP Fit Center 7316 is at 0.865817 -3.907722 1.627558 ESP Fit Center 7317 is at 1.281146 -3.925365 1.627558 ESP Fit Center 7318 is at -0.706362 -3.360153 1.277712 ESP Fit Center 7319 is at -0.388531 -3.631606 1.277712 ESP Fit Center 7320 is at -0.032148 -3.849998 1.277712 ESP Fit Center 7321 is at 0.354012 -4.009951 1.277712 ESP Fit Center 7322 is at 0.760439 -4.107525 1.277712 ESP Fit Center 7323 is at 1.177126 -4.140319 1.277712 ESP Fit Center 7324 is at -0.784870 -3.511674 0.902156 ESP Fit Center 7325 is at -0.467662 -3.775657 0.902156 ESP Fit Center 7326 is at -0.115398 -3.990641 0.902156 ESP Fit Center 7327 is at 0.264414 -4.152043 0.902156 ESP Fit Center 7328 is at 0.663679 -4.256425 0.902156 ESP Fit Center 7329 is at 1.073887 -4.301561 0.902156 ESP Fit Center 7330 is at -0.631227 -3.791250 0.507885 ESP Fit Center 7331 is at -0.291500 -4.020399 0.507885 ESP Fit Center 7332 is at 0.076812 -4.200037 0.507885 ESP Fit Center 7333 is at 0.466541 -4.326667 0.507885 ESP Fit Center 7334 is at 0.870100 -4.397825 0.507885 ESP Fit Center 7335 is at -0.665552 -3.835185 0.102244 ESP Fit Center 7336 is at -0.319377 -4.068683 0.102244 ESP Fit Center 7337 is at 0.055927 -4.251731 0.102244 ESP Fit Center 7338 is at 0.453053 -4.380765 0.102244 ESP Fit Center 7339 is at 0.864272 -4.453274 0.102244 ESP Fit Center 7340 is at -0.665552 -3.835185 -0.307210 ESP Fit Center 7341 is at -0.319377 -4.068683 -0.307210 ESP Fit Center 7342 is at 0.055927 -4.251731 -0.307210 ESP Fit Center 7343 is at 0.453053 -4.380765 -0.307210 ESP Fit Center 7344 is at 0.864272 -4.453274 -0.307210 ESP Fit Center 7345 is at -0.631227 -3.791250 -0.712851 ESP Fit Center 7346 is at -0.291500 -4.020399 -0.712851 ESP Fit Center 7347 is at 0.076812 -4.200037 -0.712851 ESP Fit Center 7348 is at 0.466541 -4.326667 -0.712851 ESP Fit Center 7349 is at 0.870100 -4.397825 -0.712851 ESP Fit Center 7350 is at -0.784870 -3.511674 -1.107122 ESP Fit Center 7351 is at -0.467662 -3.775657 -1.107122 ESP Fit Center 7352 is at -0.115398 -3.990641 -1.107122 ESP Fit Center 7353 is at 0.264414 -4.152043 -1.107122 ESP Fit Center 7354 is at 0.663679 -4.256425 -1.107122 ESP Fit Center 7355 is at 1.073887 -4.301561 -1.107122 ESP Fit Center 7356 is at -0.706362 -3.360153 -1.482678 ESP Fit Center 7357 is at -0.388531 -3.631606 -1.482678 ESP Fit Center 7358 is at -0.032148 -3.849998 -1.482678 ESP Fit Center 7359 is at 0.354012 -4.009951 -1.482678 ESP Fit Center 7360 is at 0.760439 -4.107525 -1.482678 ESP Fit Center 7361 is at 1.177126 -4.140319 -1.482678 ESP Fit Center 7362 is at -0.853476 -2.849111 -1.832524 ESP Fit Center 7363 is at -0.592323 -3.172543 -1.832524 ESP Fit Center 7364 is at -0.280266 -3.447188 -1.832524 ESP Fit Center 7365 is at 0.073718 -3.665144 -1.832524 ESP Fit Center 7366 is at 0.459444 -3.820142 -1.832524 ESP Fit Center 7367 is at 0.865817 -3.907722 -1.832524 ESP Fit Center 7368 is at 1.281146 -3.925365 -1.832524 ESP Fit Center 7369 is at -0.546301 -2.831982 -2.150143 ESP Fit Center 7370 is at -0.258661 -3.133651 -2.150143 ESP Fit Center 7371 is at 0.080873 -3.375431 -2.150143 ESP Fit Center 7372 is at 0.460027 -3.548585 -2.150143 ESP Fit Center 7373 is at 0.865100 -3.646855 -2.150143 ESP Fit Center 7374 is at 1.281450 -3.666688 -2.150143 ESP Fit Center 7375 is at -0.445130 -2.452743 -2.429617 ESP Fit Center 7376 is at -0.197375 -2.778660 -2.429617 ESP Fit Center 7377 is at 0.114651 -3.043697 -2.429617 ESP Fit Center 7378 is at 0.476357 -3.235462 -2.429617 ESP Fit Center 7379 is at 0.870830 -3.344987 -2.429617 ESP Fit Center 7380 is at 1.279626 -3.367151 -2.429617 ESP Fit Center 7381 is at -0.252578 -2.097672 -2.665741 ESP Fit Center 7382 is at -0.032015 -2.460373 -2.665741 ESP Fit Center 7383 is at 0.278225 -2.750117 -2.665741 ESP Fit Center 7384 is at 0.655132 -2.945415 -2.665741 ESP Fit Center 7385 is at 1.070753 -3.031782 -2.665741 ESP Fit Center 7386 is at 1.494264 -3.002813 -2.665741 ESP Fit Center 7387 is at 1.774728 -0.441587 -2.854117 ESP Fit Center 7388 is at -0.018077 -1.476664 -2.854117 ESP Fit Center 7389 is at 0.054003 -1.885447 -2.854117 ESP Fit Center 7390 is at 0.261548 -2.244925 -2.854117 ESP Fit Center 7391 is at 0.579525 -2.511740 -2.854117 ESP Fit Center 7392 is at 0.969582 -2.653709 -2.854117 ESP Fit Center 7393 is at 1.384671 -2.653709 -2.854117 ESP Fit Center 7394 is at 1.774728 -2.511740 -2.854117 ESP Fit Center 7395 is at 1.581822 -0.775711 -2.991235 ESP Fit Center 7396 is at 1.177126 -0.667273 -2.991235 ESP Fit Center 7397 is at 0.476174 -1.071968 -2.991235 ESP Fit Center 7398 is at 0.367736 -1.476664 -2.991235 ESP Fit Center 7399 is at 0.476174 -1.881359 -2.991235 ESP Fit Center 7400 is at 0.772431 -2.177616 -2.991235 ESP Fit Center 7401 is at 1.177126 -2.286054 -2.991235 ESP Fit Center 7402 is at 1.581822 -2.177616 -2.991235 ESP Fit Center 7403 is at 1.585626 -1.476664 -3.074541 ESP Fit Center 7404 is at 1.381376 -1.122892 -3.074541 ESP Fit Center 7405 is at 0.972877 -1.122892 -3.074541 ESP Fit Center 7406 is at 0.768627 -1.476664 -3.074541 ESP Fit Center 7407 is at 0.972877 -1.830435 -3.074541 ESP Fit Center 7408 is at 1.381376 -1.830435 -3.074541 ESP Fit Center 7409 is at 1.177126 -1.476664 -3.102483 ESP Fit Center 7410 is at 1.169309 0.892955 2.942296 ESP Fit Center 7411 is at 1.577808 0.892955 2.914354 ESP Fit Center 7412 is at 1.373559 1.246727 2.914354 ESP Fit Center 7413 is at 0.965059 1.246727 2.914354 ESP Fit Center 7414 is at 0.760809 0.892955 2.914354 ESP Fit Center 7415 is at 0.965059 0.539184 2.914354 ESP Fit Center 7416 is at 1.373559 0.539184 2.914354 ESP Fit Center 7417 is at 1.870261 1.297650 2.831048 ESP Fit Center 7418 is at 1.574004 1.593908 2.831048 ESP Fit Center 7419 is at 1.169309 1.702346 2.831048 ESP Fit Center 7420 is at 0.764613 1.593908 2.831048 ESP Fit Center 7421 is at 0.468356 1.297650 2.831048 ESP Fit Center 7422 is at 0.359918 0.892955 2.831048 ESP Fit Center 7423 is at 0.468356 0.488260 2.831048 ESP Fit Center 7424 is at 1.169309 0.083565 2.831048 ESP Fit Center 7425 is at 1.574004 0.192003 2.831048 ESP Fit Center 7426 is at 1.870261 0.488260 2.831048 ESP Fit Center 7427 is at 1.766910 1.928032 2.693930 ESP Fit Center 7428 is at 1.376853 2.070001 2.693930 ESP Fit Center 7429 is at -0.025895 0.892955 2.693930 ESP Fit Center 7430 is at 1.766910 -0.142121 2.693930 ESP Fit Center 7431 is at 1.486446 2.419104 -2.620962 ESP Fit Center 7432 is at 1.376853 2.070001 -2.809338 ESP Fit Center 7433 is at 0.961764 2.070001 -2.809338 ESP Fit Center 7434 is at 0.253730 1.661217 -2.809338 ESP Fit Center 7435 is at 0.046185 1.301739 -2.809338 ESP Fit Center 7436 is at -0.025895 0.892955 -2.809338 ESP Fit Center 7437 is at 1.766910 -0.142121 -2.809338 ESP Fit Center 7438 is at 1.574004 1.593908 -2.946456 ESP Fit Center 7439 is at 1.169309 1.702346 -2.946456 ESP Fit Center 7440 is at 0.764613 1.593908 -2.946456 ESP Fit Center 7441 is at 0.468356 1.297650 -2.946456 ESP Fit Center 7442 is at 0.359918 0.892955 -2.946456 ESP Fit Center 7443 is at 0.468356 0.488260 -2.946456 ESP Fit Center 7444 is at 1.574004 0.192003 -2.946456 ESP Fit Center 7445 is at 1.577808 0.892955 -3.029762 ESP Fit Center 7446 is at 1.373559 1.246727 -3.029762 ESP Fit Center 7447 is at 0.965059 1.246727 -3.029762 ESP Fit Center 7448 is at 0.760809 0.892955 -3.029762 ESP Fit Center 7449 is at 0.965059 0.539184 -3.029762 ESP Fit Center 7450 is at 1.373559 0.539184 -3.029762 ESP Fit Center 7451 is at 1.169309 0.892955 -3.057704 ESP Fit Center 7452 is at 2.505539 0.945744 2.916307 ESP Fit Center 7453 is at 2.914039 0.945744 2.888365 ESP Fit Center 7454 is at 2.709789 1.299516 2.888365 ESP Fit Center 7455 is at 2.301289 1.299516 2.888365 ESP Fit Center 7456 is at 2.097039 0.945744 2.888365 ESP Fit Center 7457 is at 2.301289 0.591973 2.888365 ESP Fit Center 7458 is at 2.709789 0.591973 2.888365 ESP Fit Center 7459 is at 3.314929 0.945744 2.805059 ESP Fit Center 7460 is at 3.206492 1.350440 2.805059 ESP Fit Center 7461 is at 2.910234 1.646697 2.805059 ESP Fit Center 7462 is at 2.505539 1.755135 2.805059 ESP Fit Center 7463 is at 2.100844 1.646697 2.805059 ESP Fit Center 7464 is at 2.100844 0.244792 2.805059 ESP Fit Center 7465 is at 2.505539 0.136354 2.805059 ESP Fit Center 7466 is at 3.206492 0.541049 2.805059 ESP Fit Center 7467 is at 3.421118 1.714006 2.667941 ESP Fit Center 7468 is at 3.103141 1.980821 2.667941 ESP Fit Center 7469 is at 2.713084 2.122790 2.667941 ESP Fit Center 7470 is at 2.297994 2.122790 2.667941 ESP Fit Center 7471 is at 1.907937 1.980821 2.667941 ESP Fit Center 7472 is at 3.222666 2.329737 2.479565 ESP Fit Center 7473 is at 2.822676 2.471894 2.479565 ESP Fit Center 7474 is at 2.399166 2.500863 2.479565 ESP Fit Center 7475 is at 1.983545 2.414495 2.479565 ESP Fit Center 7476 is at 3.392360 2.618466 2.243441 ESP Fit Center 7477 is at 3.012041 2.769999 2.243441 ESP Fit Center 7478 is at 2.608038 2.836232 2.243441 ESP Fit Center 7479 is at 2.199243 2.814067 2.243441 ESP Fit Center 7480 is at 2.609863 3.135769 1.963967 ESP Fit Center 7481 is at 2.193513 3.115936 1.963967 ESP Fit Center 7482 is at 2.194230 3.376803 -1.813734 ESP Fit Center 7483 is at 2.609863 3.135769 -2.131352 ESP Fit Center 7484 is at 2.193513 3.115936 -2.131352 ESP Fit Center 7485 is at 3.012041 2.769999 -2.410827 ESP Fit Center 7486 is at 2.608038 2.836232 -2.410827 ESP Fit Center 7487 is at 2.199243 2.814067 -2.410827 ESP Fit Center 7488 is at 1.804770 2.704542 -2.410827 ESP Fit Center 7489 is at 3.222666 2.329737 -2.646951 ESP Fit Center 7490 is at 2.822676 2.471894 -2.646951 ESP Fit Center 7491 is at 2.399166 2.500863 -2.646951 ESP Fit Center 7492 is at 1.983545 2.414495 -2.646951 ESP Fit Center 7493 is at 3.628663 1.354528 -2.835327 ESP Fit Center 7494 is at 3.421118 1.714006 -2.835327 ESP Fit Center 7495 is at 3.103141 1.980821 -2.835327 ESP Fit Center 7496 is at 2.713084 2.122790 -2.835327 ESP Fit Center 7497 is at 2.297994 2.122790 -2.835327 ESP Fit Center 7498 is at 1.907937 1.980821 -2.835327 ESP Fit Center 7499 is at 1.907937 -0.089332 -2.835327 ESP Fit Center 7500 is at 3.314929 0.945744 -2.972445 ESP Fit Center 7501 is at 3.206492 1.350440 -2.972445 ESP Fit Center 7502 is at 2.910234 1.646697 -2.972445 ESP Fit Center 7503 is at 2.505539 1.755135 -2.972445 ESP Fit Center 7504 is at 2.100844 1.646697 -2.972445 ESP Fit Center 7505 is at 1.804586 1.350440 -2.972445 ESP Fit Center 7506 is at 1.804586 0.541049 -2.972445 ESP Fit Center 7507 is at 2.100844 0.244792 -2.972445 ESP Fit Center 7508 is at 2.914039 0.945744 -3.055751 ESP Fit Center 7509 is at 2.709789 1.299516 -3.055751 ESP Fit Center 7510 is at 2.301289 1.299516 -3.055751 ESP Fit Center 7511 is at 2.097039 0.945744 -3.055751 ESP Fit Center 7512 is at 2.301289 0.591973 -3.055751 ESP Fit Center 7513 is at 2.709789 0.591973 -3.055751 ESP Fit Center 7514 is at 2.505539 0.945744 -3.083693 ESP Fit Center 7515 is at 3.267471 -0.261700 2.875526 ESP Fit Center 7516 is at 3.471721 0.092071 2.847584 ESP Fit Center 7517 is at 3.063221 0.092071 2.847584 ESP Fit Center 7518 is at 2.858971 -0.261700 2.847584 ESP Fit Center 7519 is at 3.063221 -0.615471 2.847584 ESP Fit Center 7520 is at 3.471721 -0.615471 2.847584 ESP Fit Center 7521 is at 3.672166 0.439253 2.764278 ESP Fit Center 7522 is at 2.458081 -0.261700 2.764278 ESP Fit Center 7523 is at 2.566519 -0.666395 2.764278 ESP Fit Center 7524 is at 3.267471 -1.071090 2.764278 ESP Fit Center 7525 is at 2.072268 -0.261700 -2.876108 ESP Fit Center 7526 is at 3.672166 0.439253 -3.013226 ESP Fit Center 7527 is at 3.267471 0.547690 -3.013226 ESP Fit Center 7528 is at 2.566519 0.142995 -3.013226 ESP Fit Center 7529 is at 2.458081 -0.261700 -3.013226 ESP Fit Center 7530 is at 3.471721 0.092071 -3.096532 ESP Fit Center 7531 is at 3.063221 0.092071 -3.096532 ESP Fit Center 7532 is at 2.858971 -0.261700 -3.096532 ESP Fit Center 7533 is at 3.063221 -0.615471 -3.096532 ESP Fit Center 7534 is at 3.471721 -0.615471 -3.096532 ESP Fit Center 7535 is at 3.267471 -0.261700 -3.124474 ESP Fit Center 7536 is at 2.588242 -1.481403 2.859839 ESP Fit Center 7537 is at 2.996742 -1.481403 2.831897 ESP Fit Center 7538 is at 2.792492 -1.127632 2.831897 ESP Fit Center 7539 is at 2.383992 -1.127632 2.831897 ESP Fit Center 7540 is at 2.179742 -1.481403 2.831897 ESP Fit Center 7541 is at 2.383992 -1.835174 2.831897 ESP Fit Center 7542 is at 2.792492 -1.835174 2.831897 ESP Fit Center 7543 is at 2.183547 -0.780451 2.748591 ESP Fit Center 7544 is at 2.183547 -2.182356 2.748591 ESP Fit Center 7545 is at 2.588242 -2.290793 2.748591 ESP Fit Center 7546 is at 2.992937 -2.182356 2.748591 ESP Fit Center 7547 is at 3.289195 -1.886098 2.748591 ESP Fit Center 7548 is at 1.990641 -0.446327 2.611473 ESP Fit Center 7549 is at 1.990641 -2.516480 2.611473 ESP Fit Center 7550 is at 2.380697 -2.658449 2.611473 ESP Fit Center 7551 is at 2.795787 -2.658449 2.611473 ESP Fit Center 7552 is at 3.185844 -2.516480 2.611473 ESP Fit Center 7553 is at 2.066248 -2.950154 2.423097 ESP Fit Center 7554 is at 1.990641 -0.446327 -2.891795 ESP Fit Center 7555 is at 1.990641 -2.516480 -2.891795 ESP Fit Center 7556 is at 2.380697 -2.658449 -2.891795 ESP Fit Center 7557 is at 3.711366 -1.890187 -2.891795 ESP Fit Center 7558 is at 3.397633 -1.481403 -3.028913 ESP Fit Center 7559 is at 3.289195 -1.076708 -3.028913 ESP Fit Center 7560 is at 2.588242 -0.672013 -3.028913 ESP Fit Center 7561 is at 2.183547 -0.780451 -3.028913 ESP Fit Center 7562 is at 1.887290 -1.076708 -3.028913 ESP Fit Center 7563 is at 1.887290 -1.886098 -3.028913 ESP Fit Center 7564 is at 2.183547 -2.182356 -3.028913 ESP Fit Center 7565 is at 2.588242 -2.290793 -3.028913 ESP Fit Center 7566 is at 2.992937 -2.182356 -3.028913 ESP Fit Center 7567 is at 3.289195 -1.886098 -3.028913 ESP Fit Center 7568 is at 2.996742 -1.481403 -3.112219 ESP Fit Center 7569 is at 2.792492 -1.127632 -3.112219 ESP Fit Center 7570 is at 2.383992 -1.127632 -3.112219 ESP Fit Center 7571 is at 2.179742 -1.481403 -3.112219 ESP Fit Center 7572 is at 2.383992 -1.835174 -3.112219 ESP Fit Center 7573 is at 2.792492 -1.835174 -3.112219 ESP Fit Center 7574 is at 2.588242 -1.481403 -3.140161 ESP Fit Center 7575 is at 5.697811 -2.928699 -1.627045 ESP Fit Center 7576 is at 6.087444 -2.762161 -1.627045 ESP Fit Center 7577 is at 6.441079 -2.528729 -1.627045 ESP Fit Center 7578 is at 6.747350 -2.235903 -1.627045 ESP Fit Center 7579 is at 6.996414 -1.893097 -1.627045 ESP Fit Center 7580 is at 7.180264 -1.511328 -1.627045 ESP Fit Center 7581 is at 7.292993 -1.102866 -1.627045 ESP Fit Center 7582 is at 7.222699 -0.680840 -2.031138 ESP Fit Center 7583 is at 5.499135 -2.872530 -2.031138 ESP Fit Center 7584 is at 5.904307 -2.732299 -2.031138 ESP Fit Center 7585 is at 6.275617 -2.517922 -2.031138 ESP Fit Center 7586 is at 6.599647 -2.237149 -2.031138 ESP Fit Center 7587 is at 6.864684 -1.900127 -2.031138 ESP Fit Center 7588 is at 7.061150 -1.519036 -2.031138 ESP Fit Center 7589 is at 7.181944 -1.107651 -2.031138 ESP Fit Center 7590 is at 7.045898 -0.680840 -2.410290 ESP Fit Center 7591 is at 7.003352 -0.262449 -2.410290 ESP Fit Center 7592 is at 5.282174 -2.735333 -2.410290 ESP Fit Center 7593 is at 5.689297 -2.629921 -2.410290 ESP Fit Center 7594 is at 6.066868 -2.444714 -2.410290 ESP Fit Center 7595 is at 6.399428 -2.187293 -2.410290 ESP Fit Center 7596 is at 6.673362 -1.868199 -2.410290 ESP Fit Center 7597 is at 6.877455 -1.500493 -2.410290 ESP Fit Center 7598 is at 7.003352 -1.099231 -2.410290 ESP Fit Center 7599 is at 6.805944 -0.680840 -2.752980 ESP Fit Center 7600 is at 6.756386 -0.256851 -2.752980 ESP Fit Center 7601 is at 6.610387 0.144280 -2.752980 ESP Fit Center 7602 is at 4.440147 -2.442110 -2.752980 ESP Fit Center 7603 is at 4.860537 -2.516236 -2.752980 ESP Fit Center 7604 is at 5.286690 -2.491415 -2.752980 ESP Fit Center 7605 is at 5.695632 -2.368986 -2.752980 ESP Fit Center 7606 is at 6.065317 -2.155549 -2.752980 ESP Fit Center 7607 is at 6.375815 -1.862609 -2.752980 ESP Fit Center 7608 is at 6.610387 -1.505960 -2.752980 ESP Fit Center 7609 is at 6.756386 -1.104829 -2.752980 ESP Fit Center 7610 is at 6.510127 -0.680840 -3.048796 ESP Fit Center 7611 is at 6.452920 -0.264627 -3.048796 ESP Fit Center 7612 is at 6.285542 0.120717 -3.048796 ESP Fit Center 7613 is at 6.020405 0.446614 -3.048796 ESP Fit Center 7614 is at 5.677175 0.688892 -3.048796 ESP Fit Center 7615 is at 4.450821 0.772777 -3.048796 ESP Fit Center 7616 is at 4.077798 0.579492 -3.048796 ESP Fit Center 7617 is at 3.770755 0.292733 -3.048796 ESP Fit Center 7618 is at 3.552464 -1.295449 -3.048796 ESP Fit Center 7619 is at 3.770755 -1.654413 -3.048796 ESP Fit Center 7620 is at 4.077798 -1.941171 -3.048796 ESP Fit Center 7621 is at 4.450821 -2.134457 -3.048796 ESP Fit Center 7622 is at 4.862160 -2.219934 -3.048796 ESP Fit Center 7623 is at 5.281307 -2.191263 -3.048796 ESP Fit Center 7624 is at 5.677175 -2.050572 -3.048796 ESP Fit Center 7625 is at 6.020405 -1.808293 -3.048796 ESP Fit Center 7626 is at 6.285542 -1.482397 -3.048796 ESP Fit Center 7627 is at 6.452920 -1.097053 -3.048796 ESP Fit Center 7628 is at 6.167437 -0.680840 -3.288751 ESP Fit Center 7629 is at 6.095068 -0.270416 -3.288751 ESP Fit Center 7630 is at 5.886690 0.090505 -3.288751 ESP Fit Center 7631 is at 5.567437 0.358391 -3.288751 ESP Fit Center 7632 is at 5.175815 0.500929 -3.288751 ESP Fit Center 7633 is at 4.759059 0.500929 -3.288751 ESP Fit Center 7634 is at 4.367437 0.358391 -3.288751 ESP Fit Center 7635 is at 4.048184 0.090505 -3.288751 ESP Fit Center 7636 is at 3.839806 -0.270416 -3.288751 ESP Fit Center 7637 is at 3.767437 -0.680840 -3.288751 ESP Fit Center 7638 is at 3.839806 -1.091264 -3.288751 ESP Fit Center 7639 is at 4.048184 -1.452185 -3.288751 ESP Fit Center 7640 is at 4.367437 -1.720070 -3.288751 ESP Fit Center 7641 is at 4.759059 -1.862609 -3.288751 ESP Fit Center 7642 is at 5.175815 -1.862609 -3.288751 ESP Fit Center 7643 is at 5.567437 -1.720070 -3.288751 ESP Fit Center 7644 is at 5.886690 -1.452185 -3.288751 ESP Fit Center 7645 is at 6.095068 -1.091264 -3.288751 ESP Fit Center 7646 is at 5.788285 -0.680840 -3.465552 ESP Fit Center 7647 is at 5.678313 -0.270416 -3.465552 ESP Fit Center 7648 is at 5.377861 0.030036 -3.465552 ESP Fit Center 7649 is at 4.967437 0.140008 -3.465552 ESP Fit Center 7650 is at 4.557013 0.030036 -3.465552 ESP Fit Center 7651 is at 4.256561 -0.270416 -3.465552 ESP Fit Center 7652 is at 4.146589 -0.680840 -3.465552 ESP Fit Center 7653 is at 4.256561 -1.091264 -3.465552 ESP Fit Center 7654 is at 4.557013 -1.391715 -3.465552 ESP Fit Center 7655 is at 4.967437 -1.501688 -3.465552 ESP Fit Center 7656 is at 5.377861 -1.391715 -3.465552 ESP Fit Center 7657 is at 5.678313 -1.091264 -3.465552 ESP Fit Center 7658 is at 5.384193 -0.680840 -3.573828 ESP Fit Center 7659 is at 5.175815 -0.319919 -3.573828 ESP Fit Center 7660 is at 4.759059 -0.319919 -3.573828 ESP Fit Center 7661 is at 4.550681 -0.680840 -3.573828 ESP Fit Center 7662 is at 4.759059 -1.041761 -3.573828 ESP Fit Center 7663 is at 5.175815 -1.041761 -3.573828 ESP Fit Center 7664 is at 4.967437 -0.680840 -3.610290 ESP Fit Center 7665 is at 7.669300 1.034599 1.883468 ESP Fit Center 7666 is at 7.596931 0.624174 1.883468 ESP Fit Center 7667 is at 8.011990 1.034599 1.643514 ESP Fit Center 7668 is at 7.954783 1.450811 1.643514 ESP Fit Center 7669 is at 7.787404 1.836156 1.643514 ESP Fit Center 7670 is at 7.954783 0.618386 1.643514 ESP Fit Center 7671 is at 8.307806 1.034599 1.347698 ESP Fit Center 7672 is at 8.258249 1.458587 1.347698 ESP Fit Center 7673 is at 8.112249 1.859719 1.347698 ESP Fit Center 7674 is at 7.877678 2.216368 1.347698 ESP Fit Center 7675 is at 8.112249 0.209478 1.347698 ESP Fit Center 7676 is at 8.258249 0.610610 1.347698 ESP Fit Center 7677 is at 8.547761 1.034599 1.005007 ESP Fit Center 7678 is at 8.505215 1.452990 1.005007 ESP Fit Center 7679 is at 8.379318 1.854252 1.005007 ESP Fit Center 7680 is at 8.175225 2.221957 1.005007 ESP Fit Center 7681 is at 7.901291 2.541052 1.005007 ESP Fit Center 7682 is at 8.379318 0.214945 1.005007 ESP Fit Center 7683 is at 8.505215 0.616207 1.005007 ESP Fit Center 7684 is at 8.724562 1.034599 0.625856 ESP Fit Center 7685 is at 8.683807 1.461410 0.625856 ESP Fit Center 7686 is at 8.563013 1.872795 0.625856 ESP Fit Center 7687 is at 8.366547 2.253885 0.625856 ESP Fit Center 7688 is at 8.101510 2.590908 0.625856 ESP Fit Center 7689 is at 7.777480 2.871681 0.625856 ESP Fit Center 7690 is at 8.563013 0.196402 0.625856 ESP Fit Center 7691 is at 8.683807 0.607787 0.625856 ESP Fit Center 7692 is at 8.832838 1.034599 0.221763 ESP Fit Center 7693 is at 8.794855 1.456625 0.221763 ESP Fit Center 7694 is at 8.682127 1.865087 0.221763 ESP Fit Center 7695 is at 8.498277 2.246856 0.221763 ESP Fit Center 7696 is at 8.249213 2.589662 0.221763 ESP Fit Center 7697 is at 7.942942 2.882487 0.221763 ESP Fit Center 7698 is at 8.498277 -0.177659 0.221763 ESP Fit Center 7699 is at 8.682127 0.204111 0.221763 ESP Fit Center 7700 is at 8.794855 0.612572 0.221763 ESP Fit Center 7701 is at 8.869300 1.034599 -0.194993 ESP Fit Center 7702 is at 8.832838 1.451354 -0.194993 ESP Fit Center 7703 is at 8.724562 1.855447 -0.194993 ESP Fit Center 7704 is at 8.547761 2.234599 -0.194993 ESP Fit Center 7705 is at 8.307806 2.577289 -0.194993 ESP Fit Center 7706 is at 8.011990 2.873105 -0.194993 ESP Fit Center 7707 is at 7.669300 3.113060 -0.194993 ESP Fit Center 7708 is at 8.547761 -0.165401 -0.194993 ESP Fit Center 7709 is at 8.724562 0.213750 -0.194993 ESP Fit Center 7710 is at 8.832838 0.617843 -0.194993 ESP Fit Center 7711 is at 8.832838 1.034599 -0.611748 ESP Fit Center 7712 is at 8.794855 1.456625 -0.611748 ESP Fit Center 7713 is at 8.682127 1.865087 -0.611748 ESP Fit Center 7714 is at 8.498277 2.246856 -0.611748 ESP Fit Center 7715 is at 8.249213 2.589662 -0.611748 ESP Fit Center 7716 is at 7.942942 2.882487 -0.611748 ESP Fit Center 7717 is at 7.589307 3.115920 -0.611748 ESP Fit Center 7718 is at 8.249213 -0.520465 -0.611748 ESP Fit Center 7719 is at 8.498277 -0.177659 -0.611748 ESP Fit Center 7720 is at 8.682127 0.204111 -0.611748 ESP Fit Center 7721 is at 8.794855 0.612572 -0.611748 ESP Fit Center 7722 is at 8.724562 1.034599 -1.015841 ESP Fit Center 7723 is at 8.683807 1.461410 -1.015841 ESP Fit Center 7724 is at 8.563013 1.872795 -1.015841 ESP Fit Center 7725 is at 8.366547 2.253885 -1.015841 ESP Fit Center 7726 is at 8.101510 2.590908 -1.015841 ESP Fit Center 7727 is at 7.777480 2.871681 -1.015841 ESP Fit Center 7728 is at 8.101510 -0.521711 -1.015841 ESP Fit Center 7729 is at 8.366547 -0.184688 -1.015841 ESP Fit Center 7730 is at 8.563013 0.196402 -1.015841 ESP Fit Center 7731 is at 8.683807 0.607787 -1.015841 ESP Fit Center 7732 is at 8.547761 1.034599 -1.394993 ESP Fit Center 7733 is at 8.505215 1.452990 -1.394993 ESP Fit Center 7734 is at 8.379318 1.854252 -1.394993 ESP Fit Center 7735 is at 8.175225 2.221957 -1.394993 ESP Fit Center 7736 is at 7.901291 2.541052 -1.394993 ESP Fit Center 7737 is at 7.568731 2.798473 -1.394993 ESP Fit Center 7738 is at 7.568731 -0.729275 -1.394993 ESP Fit Center 7739 is at 7.901291 -0.471855 -1.394993 ESP Fit Center 7740 is at 8.175225 -0.152760 -1.394993 ESP Fit Center 7741 is at 8.379318 0.214945 -1.394993 ESP Fit Center 7742 is at 8.505215 0.616207 -1.394993 ESP Fit Center 7743 is at 8.307806 1.034599 -1.737683 ESP Fit Center 7744 is at 8.258249 1.458587 -1.737683 ESP Fit Center 7745 is at 8.112249 1.859719 -1.737683 ESP Fit Center 7746 is at 7.877678 2.216368 -1.737683 ESP Fit Center 7747 is at 7.567180 2.509307 -1.737683 ESP Fit Center 7748 is at 7.567180 -0.440110 -1.737683 ESP Fit Center 7749 is at 7.877678 -0.147171 -1.737683 ESP Fit Center 7750 is at 8.112249 0.209478 -1.737683 ESP Fit Center 7751 is at 8.258249 0.610610 -1.737683 ESP Fit Center 7752 is at 8.011990 1.034599 -2.033499 ESP Fit Center 7753 is at 7.954783 1.450811 -2.033499 ESP Fit Center 7754 is at 7.787404 1.836156 -2.033499 ESP Fit Center 7755 is at 7.522268 2.162052 -2.033499 ESP Fit Center 7756 is at 7.522268 -0.092855 -2.033499 ESP Fit Center 7757 is at 7.787404 0.233041 -2.033499 ESP Fit Center 7758 is at 7.954783 0.618386 -2.033499 ESP Fit Center 7759 is at 7.669300 1.034599 -2.273454 ESP Fit Center 7760 is at 7.596931 1.445023 -2.273454 ESP Fit Center 7761 is at 7.388553 1.805944 -2.273454 ESP Fit Center 7762 is at 7.388553 0.263253 -2.273454 ESP Fit Center 7763 is at 7.596931 0.624174 -2.273454 ESP Fit Center 7764 is at 7.290148 1.034599 -2.450255 ESP Fit Center 7765 is at 7.180175 0.624174 -2.450255 ESP Fit Center 7766 is at 4.245965 3.933149 -0.028554 ESP Fit Center 7767 is at 5.300855 4.144072 -0.432646 ESP Fit Center 7768 is at 4.877549 4.163083 -0.432646 ESP Fit Center 7769 is at 4.457652 4.106204 -0.432646 ESP Fit Center 7770 is at 5.804437 4.057186 -0.849402 ESP Fit Center 7771 is at 5.400345 4.165463 -0.849402 ESP Fit Center 7772 is at 4.983589 4.201924 -0.849402 ESP Fit Center 7773 is at 4.566833 4.165463 -0.849402 ESP Fit Center 7774 is at 4.162741 4.057186 -0.849402 ESP Fit Center 7775 is at 6.103596 3.883245 -1.266158 ESP Fit Center 7776 is at 5.713963 4.049783 -1.266158 ESP Fit Center 7777 is at 5.300855 4.144072 -1.266158 ESP Fit Center 7778 is at 4.877549 4.163083 -1.266158 ESP Fit Center 7779 is at 4.457652 4.106204 -1.266158 ESP Fit Center 7780 is at 4.054659 3.975263 -1.266158 ESP Fit Center 7781 is at 6.615799 3.358233 -1.670250 ESP Fit Center 7782 is at 6.291770 3.639006 -1.670250 ESP Fit Center 7783 is at 5.920459 3.853383 -1.670250 ESP Fit Center 7784 is at 5.515287 3.993614 -1.670250 ESP Fit Center 7785 is at 5.090899 4.054632 -1.670250 ESP Fit Center 7786 is at 4.662632 4.034231 -1.670250 ESP Fit Center 7787 is at 4.245965 3.933149 -1.670250 ESP Fit Center 7788 is at 3.855958 3.755038 -1.670250 ESP Fit Center 7789 is at 6.689514 2.989283 -2.049402 ESP Fit Center 7790 is at 6.415580 3.308377 -2.049402 ESP Fit Center 7791 is at 6.083020 3.565798 -2.049402 ESP Fit Center 7792 is at 5.705450 3.751005 -2.049402 ESP Fit Center 7793 is at 5.298326 3.856417 -2.049402 ESP Fit Center 7794 is at 4.878317 3.877717 -2.049402 ESP Fit Center 7795 is at 4.462618 3.814034 -2.049402 ESP Fit Center 7796 is at 4.068247 3.667976 -2.049402 ESP Fit Center 7797 is at 3.711351 3.445520 -2.049402 ESP Fit Center 7798 is at 6.626539 2.627044 -2.392092 ESP Fit Center 7799 is at 6.391967 2.983693 -2.392092 ESP Fit Center 7800 is at 6.081469 3.276633 -2.392092 ESP Fit Center 7801 is at 5.711784 3.490070 -2.392092 ESP Fit Center 7802 is at 5.302842 3.612500 -2.392092 ESP Fit Center 7803 is at 4.876689 3.637320 -2.392092 ESP Fit Center 7804 is at 4.456299 3.563194 -2.392092 ESP Fit Center 7805 is at 4.064336 3.394117 -2.392092 ESP Fit Center 7806 is at 3.721929 3.139205 -2.392092 ESP Fit Center 7807 is at 3.447539 2.812200 -2.392092 ESP Fit Center 7808 is at 6.469072 2.218137 -2.687909 ESP Fit Center 7809 is at 6.301694 2.603481 -2.687909 ESP Fit Center 7810 is at 6.036557 2.929377 -2.687909 ESP Fit Center 7811 is at 5.693327 3.171656 -2.687909 ESP Fit Center 7812 is at 5.297459 3.312347 -2.687909 ESP Fit Center 7813 is at 4.878312 3.341018 -2.687909 ESP Fit Center 7814 is at 4.466974 3.255541 -2.687909 ESP Fit Center 7815 is at 4.093950 3.062255 -2.687909 ESP Fit Center 7816 is at 3.786907 2.775497 -2.687909 ESP Fit Center 7817 is at 3.568616 2.416533 -2.687909 ESP Fit Center 7818 is at 6.183589 1.801924 -2.927863 ESP Fit Center 7819 is at 6.111220 2.212348 -2.927863 ESP Fit Center 7820 is at 5.902842 2.573269 -2.927863 ESP Fit Center 7821 is at 5.583589 2.841154 -2.927863 ESP Fit Center 7822 is at 5.191967 2.983693 -2.927863 ESP Fit Center 7823 is at 4.775211 2.983693 -2.927863 ESP Fit Center 7824 is at 4.383589 2.841154 -2.927863 ESP Fit Center 7825 is at 4.064336 2.573269 -2.927863 ESP Fit Center 7826 is at 3.855958 2.212348 -2.927863 ESP Fit Center 7827 is at 3.783589 1.801924 -2.927863 ESP Fit Center 7828 is at 3.855958 1.391500 -2.927863 ESP Fit Center 7829 is at 4.064336 1.030579 -2.927863 ESP Fit Center 7830 is at 5.804437 1.801924 -3.104664 ESP Fit Center 7831 is at 5.694465 2.212348 -3.104664 ESP Fit Center 7832 is at 5.394013 2.512799 -3.104664 ESP Fit Center 7833 is at 4.983589 2.622772 -3.104664 ESP Fit Center 7834 is at 4.573165 2.512799 -3.104664 ESP Fit Center 7835 is at 4.272714 2.212348 -3.104664 ESP Fit Center 7836 is at 4.162741 1.801924 -3.104664 ESP Fit Center 7837 is at 4.272714 1.391500 -3.104664 ESP Fit Center 7838 is at 4.573165 1.091048 -3.104664 ESP Fit Center 7839 is at 4.983589 0.981076 -3.104664 ESP Fit Center 7840 is at 5.394013 1.091048 -3.104664 ESP Fit Center 7841 is at 5.694465 1.391500 -3.104664 ESP Fit Center 7842 is at 5.400345 1.801924 -3.212941 ESP Fit Center 7843 is at 5.191967 2.162845 -3.212941 ESP Fit Center 7844 is at 4.775211 2.162845 -3.212941 ESP Fit Center 7845 is at 4.566833 1.801924 -3.212941 ESP Fit Center 7846 is at 4.775211 1.441003 -3.212941 ESP Fit Center 7847 is at 5.191967 1.441003 -3.212941 ESP Fit Center 7848 is at 4.983589 1.801924 -3.249402 ESP Fit Center 7849 is at 5.150952 1.530204 3.320651 ESP Fit Center 7850 is at 5.567708 1.530204 3.284190 ESP Fit Center 7851 is at 5.359330 1.891125 3.284190 ESP Fit Center 7852 is at 4.942574 1.891125 3.284190 ESP Fit Center 7853 is at 4.734197 1.530204 3.284190 ESP Fit Center 7854 is at 4.942574 1.169283 3.284190 ESP Fit Center 7855 is at 5.359330 1.169283 3.284190 ESP Fit Center 7856 is at 5.971800 1.530204 3.175913 ESP Fit Center 7857 is at 5.861828 1.940628 3.175913 ESP Fit Center 7858 is at 5.561376 2.241079 3.175913 ESP Fit Center 7859 is at 5.150952 2.351052 3.175913 ESP Fit Center 7860 is at 4.740528 2.241079 3.175913 ESP Fit Center 7861 is at 4.440077 1.940628 3.175913 ESP Fit Center 7862 is at 4.330104 1.530204 3.175913 ESP Fit Center 7863 is at 4.440077 1.119780 3.175913 ESP Fit Center 7864 is at 4.740528 0.819328 3.175913 ESP Fit Center 7865 is at 5.150952 0.709355 3.175913 ESP Fit Center 7866 is at 5.561376 0.819328 3.175913 ESP Fit Center 7867 is at 5.861828 1.119780 3.175913 ESP Fit Center 7868 is at 6.350952 1.530204 2.999112 ESP Fit Center 7869 is at 6.278583 1.940628 2.999112 ESP Fit Center 7870 is at 6.070205 2.301549 2.999112 ESP Fit Center 7871 is at 5.750952 2.569434 2.999112 ESP Fit Center 7872 is at 5.359330 2.711973 2.999112 ESP Fit Center 7873 is at 4.942574 2.711973 2.999112 ESP Fit Center 7874 is at 4.550952 2.569434 2.999112 ESP Fit Center 7875 is at 4.231699 2.301549 2.999112 ESP Fit Center 7876 is at 4.023321 1.940628 2.999112 ESP Fit Center 7877 is at 3.950952 1.530204 2.999112 ESP Fit Center 7878 is at 4.023321 1.119780 2.999112 ESP Fit Center 7879 is at 4.231699 0.758859 2.999112 ESP Fit Center 7880 is at 4.550952 0.490973 2.999112 ESP Fit Center 7881 is at 5.750952 0.490973 2.999112 ESP Fit Center 7882 is at 6.070205 0.758859 2.999112 ESP Fit Center 7883 is at 6.278583 1.119780 2.999112 ESP Fit Center 7884 is at 6.693642 1.530204 2.759158 ESP Fit Center 7885 is at 6.636435 1.946417 2.759158 ESP Fit Center 7886 is at 6.469057 2.331761 2.759158 ESP Fit Center 7887 is at 6.203920 2.657657 2.759158 ESP Fit Center 7888 is at 5.860690 2.899936 2.759158 ESP Fit Center 7889 is at 5.464822 3.040627 2.759158 ESP Fit Center 7890 is at 5.045675 3.069298 2.759158 ESP Fit Center 7891 is at 4.634337 2.983821 2.759158 ESP Fit Center 7892 is at 4.261313 2.790535 2.759158 ESP Fit Center 7893 is at 3.954270 2.503777 2.759158 ESP Fit Center 7894 is at 3.735979 2.144813 2.759158 ESP Fit Center 7895 is at 3.622631 1.740267 2.759158 ESP Fit Center 7896 is at 3.622631 1.320141 2.759158 ESP Fit Center 7897 is at 3.735979 0.915594 2.759158 ESP Fit Center 7898 is at 3.954270 0.556631 2.759158 ESP Fit Center 7899 is at 6.469057 0.728647 2.759158 ESP Fit Center 7900 is at 6.636435 1.113991 2.759158 ESP Fit Center 7901 is at 6.989459 1.530204 2.463341 ESP Fit Center 7902 is at 6.939902 1.954193 2.463341 ESP Fit Center 7903 is at 6.793902 2.355324 2.463341 ESP Fit Center 7904 is at 6.559330 2.711973 2.463341 ESP Fit Center 7905 is at 6.248832 3.004913 2.463341 ESP Fit Center 7906 is at 5.879147 3.218350 2.463341 ESP Fit Center 7907 is at 5.470205 3.340779 2.463341 ESP Fit Center 7908 is at 5.044052 3.365600 2.463341 ESP Fit Center 7909 is at 4.623662 3.291474 2.463341 ESP Fit Center 7910 is at 4.231699 3.122397 2.463341 ESP Fit Center 7911 is at 3.889292 2.867485 2.463341 ESP Fit Center 7912 is at 3.614902 2.540480 2.463341 ESP Fit Center 7913 is at 7.060970 2.349857 2.120651 ESP Fit Center 7914 is at 6.856877 2.717563 2.120651 ESP Fit Center 7915 is at 6.582943 3.036657 2.120651 ESP Fit Center 7916 is at 6.250383 3.294078 2.120651 ESP Fit Center 7917 is at 5.872813 3.479285 2.120651 ESP Fit Center 7918 is at 5.465689 3.584697 2.120651 ESP Fit Center 7919 is at 5.045680 3.605997 2.120651 ESP Fit Center 7920 is at 4.629981 3.542314 2.120651 ESP Fit Center 7921 is at 4.235610 3.396256 2.120651 ESP Fit Center 7922 is at 3.878714 3.173800 2.120651 ESP Fit Center 7923 is at 3.573903 2.884056 2.120651 ESP Fit Center 7924 is at 6.783162 3.086513 1.741499 ESP Fit Center 7925 is at 6.459133 3.367286 1.741499 ESP Fit Center 7926 is at 6.087822 3.581663 1.741499 ESP Fit Center 7927 is at 5.682650 3.721894 1.741499 ESP Fit Center 7928 is at 5.258262 3.782912 1.741499 ESP Fit Center 7929 is at 4.829995 3.762511 1.741499 ESP Fit Center 7930 is at 4.413328 3.661429 1.741499 ESP Fit Center 7931 is at 4.023321 3.483318 1.741499 ESP Fit Center 7932 is at 5.881326 3.778063 1.337407 ESP Fit Center 7933 is at 5.468218 3.872352 1.337407 ESP Fit Center 7934 is at 5.044912 3.891363 1.337407 ESP Fit Center 7935 is at 4.625015 3.834484 1.337407 ESP Fit Center 7936 is at 4.222022 3.703543 1.337407 ESP Fit Center 7937 is at 4.734197 3.893742 0.920651 ESP Fit Center 7938 is at 4.330104 3.785466 0.920651 ESP Fit Center 7939 is at 7.124415 -1.241674 2.904933 ESP Fit Center 7940 is at 7.503567 -1.241674 2.728131 ESP Fit Center 7941 is at 7.431198 -0.831250 2.728131 ESP Fit Center 7942 is at 7.222820 -0.470329 2.728131 ESP Fit Center 7943 is at 7.222820 -2.013019 2.728131 ESP Fit Center 7944 is at 7.431198 -1.652098 2.728131 ESP Fit Center 7945 is at 7.846257 -1.241674 2.488177 ESP Fit Center 7946 is at 7.789050 -0.825461 2.488177 ESP Fit Center 7947 is at 7.621671 -0.440117 2.488177 ESP Fit Center 7948 is at 7.356535 -0.114221 2.488177 ESP Fit Center 7949 is at 7.013305 -2.611406 2.488177 ESP Fit Center 7950 is at 7.356535 -2.369128 2.488177 ESP Fit Center 7951 is at 7.621671 -2.043231 2.488177 ESP Fit Center 7952 is at 7.789050 -1.657887 2.488177 ESP Fit Center 7953 is at 8.142073 -1.241674 2.192361 ESP Fit Center 7954 is at 8.092516 -0.817685 2.192361 ESP Fit Center 7955 is at 7.946516 -0.416554 2.192361 ESP Fit Center 7956 is at 7.711945 -0.059905 2.192361 ESP Fit Center 7957 is at 7.401447 0.233035 2.192361 ESP Fit Center 7958 is at 7.031762 -2.929821 2.192361 ESP Fit Center 7959 is at 7.401447 -2.716383 2.192361 ESP Fit Center 7960 is at 7.711945 -2.423444 2.192361 ESP Fit Center 7961 is at 7.946516 -2.066795 2.192361 ESP Fit Center 7962 is at 8.092516 -1.665663 2.192361 ESP Fit Center 7963 is at 8.382028 -1.241674 1.849670 ESP Fit Center 7964 is at 8.339482 -0.823283 1.849670 ESP Fit Center 7965 is at 8.213585 -0.422021 1.849670 ESP Fit Center 7966 is at 8.009492 -0.054316 1.849670 ESP Fit Center 7967 is at 7.735558 0.264779 1.849670 ESP Fit Center 7968 is at 7.025427 -3.190755 1.849670 ESP Fit Center 7969 is at 7.402998 -3.005548 1.849670 ESP Fit Center 7970 is at 7.735558 -2.748128 1.849670 ESP Fit Center 7971 is at 8.009492 -2.429033 1.849670 ESP Fit Center 7972 is at 8.213585 -2.061327 1.849670 ESP Fit Center 7973 is at 8.339482 -1.660065 1.849670 ESP Fit Center 7974 is at 8.558829 -1.241674 1.470519 ESP Fit Center 7975 is at 8.518074 -0.814863 1.470519 ESP Fit Center 7976 is at 8.397280 -0.403478 1.470519 ESP Fit Center 7977 is at 8.200814 -0.022387 1.470519 ESP Fit Center 7978 is at 6.835265 -3.433364 1.470519 ESP Fit Center 7979 is at 7.240437 -3.293133 1.470519 ESP Fit Center 7980 is at 7.611747 -3.078757 1.470519 ESP Fit Center 7981 is at 7.935777 -2.797983 1.470519 ESP Fit Center 7982 is at 8.200814 -2.460961 1.470519 ESP Fit Center 7983 is at 8.397280 -2.079871 1.470519 ESP Fit Center 7984 is at 8.518074 -1.668485 1.470519 ESP Fit Center 7985 is at 8.667105 -1.241674 1.066426 ESP Fit Center 7986 is at 8.629122 -0.819648 1.066426 ESP Fit Center 7987 is at 8.516394 -0.411186 1.066426 ESP Fit Center 7988 is at 8.332544 -0.029417 1.066426 ESP Fit Center 7989 is at 7.033940 -3.489533 1.066426 ESP Fit Center 7990 is at 7.423574 -3.322996 1.066426 ESP Fit Center 7991 is at 7.777209 -3.089563 1.066426 ESP Fit Center 7992 is at 8.083480 -2.796738 1.066426 ESP Fit Center 7993 is at 8.332544 -2.453931 1.066426 ESP Fit Center 7994 is at 8.516394 -2.072162 1.066426 ESP Fit Center 7995 is at 8.629122 -1.663700 1.066426 ESP Fit Center 7996 is at 8.703567 -1.241674 0.649670 ESP Fit Center 7997 is at 8.667105 -0.824919 0.649670 ESP Fit Center 7998 is at 8.558829 -0.420826 0.649670 ESP Fit Center 7999 is at 6.720322 -3.605213 0.649670 ESP Fit Center 8000 is at 7.124415 -3.496937 0.649670 ESP Fit Center 8001 is at 7.503567 -3.320135 0.649670 ESP Fit Center 8002 is at 7.846257 -3.080181 0.649670 ESP Fit Center 8003 is at 8.142073 -2.784365 0.649670 ESP Fit Center 8004 is at 8.382028 -2.441674 0.649670 ESP Fit Center 8005 is at 8.558829 -2.062523 0.649670 ESP Fit Center 8006 is at 8.667105 -1.658430 0.649670 ESP Fit Center 8007 is at 8.667105 -1.241674 0.232915 ESP Fit Center 8008 is at 8.629122 -0.819648 0.232915 ESP Fit Center 8009 is at 8.516394 -0.411186 0.232915 ESP Fit Center 8010 is at 7.033940 -3.489533 0.232915 ESP Fit Center 8011 is at 7.423574 -3.322996 0.232915 ESP Fit Center 8012 is at 7.777209 -3.089563 0.232915 ESP Fit Center 8013 is at 8.083480 -2.796738 0.232915 ESP Fit Center 8014 is at 8.332544 -2.453931 0.232915 ESP Fit Center 8015 is at 8.516394 -2.072162 0.232915 ESP Fit Center 8016 is at 8.629122 -1.663700 0.232915 ESP Fit Center 8017 is at 8.558829 -1.241674 -0.171178 ESP Fit Center 8018 is at 8.518074 -0.814863 -0.171178 ESP Fit Center 8019 is at 8.397280 -0.403478 -0.171178 ESP Fit Center 8020 is at 6.835265 -3.433364 -0.171178 ESP Fit Center 8021 is at 7.240437 -3.293133 -0.171178 ESP Fit Center 8022 is at 7.611747 -3.078757 -0.171178 ESP Fit Center 8023 is at 7.935777 -2.797983 -0.171178 ESP Fit Center 8024 is at 8.200814 -2.460961 -0.171178 ESP Fit Center 8025 is at 8.397280 -2.079871 -0.171178 ESP Fit Center 8026 is at 8.518074 -1.668485 -0.171178 ESP Fit Center 8027 is at 8.382028 -1.241674 -0.550330 ESP Fit Center 8028 is at 8.339482 -0.823283 -0.550330 ESP Fit Center 8029 is at 6.618303 -3.296167 -0.550330 ESP Fit Center 8030 is at 7.025427 -3.190755 -0.550330 ESP Fit Center 8031 is at 7.402998 -3.005548 -0.550330 ESP Fit Center 8032 is at 7.735558 -2.748128 -0.550330 ESP Fit Center 8033 is at 8.009492 -2.429033 -0.550330 ESP Fit Center 8034 is at 8.213585 -2.061327 -0.550330 ESP Fit Center 8035 is at 8.339482 -1.660065 -0.550330 ESP Fit Center 8036 is at 8.142073 -1.241674 -0.893020 ESP Fit Center 8037 is at 8.092516 -0.817685 -0.893020 ESP Fit Center 8038 is at 6.622820 -3.052250 -0.893020 ESP Fit Center 8039 is at 7.031762 -2.929821 -0.893020 ESP Fit Center 8040 is at 7.401447 -2.716383 -0.893020 ESP Fit Center 8041 is at 7.711945 -2.423444 -0.893020 ESP Fit Center 8042 is at 7.946516 -2.066795 -0.893020 ESP Fit Center 8043 is at 8.092516 -1.665663 -0.893020 ESP Fit Center 8044 is at 7.846257 -1.241674 -1.188836 ESP Fit Center 8045 is at 7.789050 -0.825461 -1.188836 ESP Fit Center 8046 is at 6.617436 -2.752098 -1.188836 ESP Fit Center 8047 is at 7.013305 -2.611406 -1.188836 ESP Fit Center 8048 is at 7.356535 -2.369128 -1.188836 ESP Fit Center 8049 is at 7.621671 -2.043231 -1.188836 ESP Fit Center 8050 is at 7.789050 -1.657887 -1.188836 ESP Fit Center 8051 is at 7.503567 -1.241674 -1.428791 ESP Fit Center 8052 is at 7.431198 -0.831250 -1.428791 ESP Fit Center 8053 is at 6.903567 -2.280905 -1.428791 ESP Fit Center 8054 is at 7.222820 -2.013019 -1.428791 ESP Fit Center 8055 is at 7.431198 -1.652098 -1.428791 ESP Fit Center 8056 is at 0.504202 -0.383319 2.938157 ESP Fit Center 8057 is at 0.912702 -0.383319 2.910214 ESP Fit Center 8058 is at 0.708452 -0.029547 2.910214 ESP Fit Center 8059 is at 0.299952 -0.029547 2.910214 ESP Fit Center 8060 is at 0.095702 -0.383319 2.910214 ESP Fit Center 8061 is at 0.299952 -0.737090 2.910214 ESP Fit Center 8062 is at 0.708452 -0.737090 2.910214 ESP Fit Center 8063 is at 1.313592 -0.383319 2.826909 ESP Fit Center 8064 is at 1.205154 0.021377 2.826909 ESP Fit Center 8065 is at 0.099507 0.317634 2.826909 ESP Fit Center 8066 is at 0.099507 -1.084271 2.826909 ESP Fit Center 8067 is at 0.504202 -1.192709 2.826909 ESP Fit Center 8068 is at 1.205154 -0.788014 2.826909 ESP Fit Center 8069 is at 1.699405 -0.383319 2.689791 ESP Fit Center 8070 is at -0.093400 0.651758 2.689791 ESP Fit Center 8071 is at -0.093400 -1.418395 2.689791 ESP Fit Center 8072 is at -0.093400 0.651758 -2.813477 ESP Fit Center 8073 is at 1.313592 -0.383319 -2.950595 ESP Fit Center 8074 is at 1.205154 0.021377 -2.950595 ESP Fit Center 8075 is at 0.504202 0.426072 -2.950595 ESP Fit Center 8076 is at 0.099507 0.317634 -2.950595 ESP Fit Center 8077 is at -0.196751 0.021377 -2.950595 ESP Fit Center 8078 is at -0.196751 -0.788014 -2.950595 ESP Fit Center 8079 is at 0.099507 -1.084271 -2.950595 ESP Fit Center 8080 is at 0.912702 -0.383319 -3.033901 ESP Fit Center 8081 is at 0.708452 -0.029547 -3.033901 ESP Fit Center 8082 is at 0.299952 -0.029547 -3.033901 ESP Fit Center 8083 is at 0.095702 -0.383319 -3.033901 ESP Fit Center 8084 is at 0.299952 -0.737090 -3.033901 ESP Fit Center 8085 is at 0.708452 -0.737090 -3.033901 ESP Fit Center 8086 is at 0.504202 -0.383319 -3.061843 ESP Fit Center 8087 is at 3.213505 -2.562590 2.593559 ESP Fit Center 8088 is at 3.630823 -2.562590 2.562285 ESP Fit Center 8089 is at 3.004845 -2.923998 2.562285 ESP Fit Center 8090 is at 3.422164 -2.923998 2.562285 ESP Fit Center 8091 is at 2.498761 -2.975247 2.469163 ESP Fit Center 8092 is at 2.800847 -3.277333 2.469163 ESP Fit Center 8093 is at 3.213505 -3.387904 2.469163 ESP Fit Center 8094 is at 3.626162 -3.277333 2.469163 ESP Fit Center 8095 is at 3.928248 -2.975247 2.469163 ESP Fit Center 8096 is at 2.282857 -3.343496 2.316272 ESP Fit Center 8097 is at 2.606067 -3.614702 2.316272 ESP Fit Center 8098 is at 3.002544 -3.759007 2.316272 ESP Fit Center 8099 is at 3.424465 -3.759007 2.316272 ESP Fit Center 8100 is at 3.820942 -3.614702 2.316272 ESP Fit Center 8101 is at 4.144152 -3.343496 2.316272 ESP Fit Center 8102 is at 2.098188 -3.677906 2.107027 ESP Fit Center 8103 is at 2.424856 -3.928568 2.107027 ESP Fit Center 8104 is at 2.805270 -4.086141 2.107027 ESP Fit Center 8105 is at 3.213505 -4.139886 2.107027 ESP Fit Center 8106 is at 3.621739 -4.086141 2.107027 ESP Fit Center 8107 is at 4.002153 -3.928568 2.107027 ESP Fit Center 8108 is at 4.328821 -3.677906 2.107027 ESP Fit Center 8109 is at 1.830858 -3.872302 1.846104 ESP Fit Center 8110 is at 2.144733 -4.138910 1.846104 ESP Fit Center 8111 is at 2.508582 -4.331811 1.846104 ESP Fit Center 8112 is at 2.905393 -4.441985 1.846104 ESP Fit Center 8113 is at 3.316611 -4.464280 1.846104 ESP Fit Center 8114 is at 3.723008 -4.397655 1.846104 ESP Fit Center 8115 is at 4.105581 -4.245224 1.846104 ESP Fit Center 8116 is at 4.446441 -4.014115 1.846104 ESP Fit Center 8117 is at 4.729651 -3.715134 1.846104 ESP Fit Center 8118 is at 1.779930 -4.217022 1.539330 ESP Fit Center 8119 is at 2.118940 -4.458430 1.539330 ESP Fit Center 8120 is at 2.497511 -4.631317 1.539330 ESP Fit Center 8121 is at 2.901959 -4.729436 1.539330 ESP Fit Center 8122 is at 3.317667 -4.749238 1.539330 ESP Fit Center 8123 is at 3.729611 -4.690010 1.539330 ESP Fit Center 8124 is at 4.122901 -4.553891 1.539330 ESP Fit Center 8125 is at 4.483323 -4.345801 1.539330 ESP Fit Center 8126 is at 4.797851 -4.073261 1.539330 ESP Fit Center 8127 is at 1.462854 -4.240452 1.193559 ESP Fit Center 8128 is at 1.771596 -4.512179 1.193559 ESP Fit Center 8129 is at 2.121818 -4.727820 1.193559 ESP Fit Center 8130 is at 2.503447 -4.881171 1.193559 ESP Fit Center 8131 is at 2.905503 -4.967820 1.193559 ESP Fit Center 8132 is at 3.316419 -4.985276 1.193559 ESP Fit Center 8133 is at 3.724375 -4.933035 1.193559 ESP Fit Center 8134 is at 4.117633 -4.812601 1.193559 ESP Fit Center 8135 is at 4.484882 -4.627438 1.193559 ESP Fit Center 8136 is at 4.815556 -4.382873 1.193559 ESP Fit Center 8137 is at 5.100141 -4.085942 1.193559 ESP Fit Center 8138 is at 1.370469 -4.405626 0.816514 ESP Fit Center 8139 is at 1.681474 -4.671249 0.816514 ESP Fit Center 8140 is at 2.030203 -4.884950 0.816514 ESP Fit Center 8141 is at 2.408068 -5.041467 0.816514 ESP Fit Center 8142 is at 2.805766 -5.136946 0.816514 ESP Fit Center 8143 is at 3.213505 -5.169036 0.816514 ESP Fit Center 8144 is at 3.621243 -5.136946 0.816514 ESP Fit Center 8145 is at 4.018941 -5.041467 0.816514 ESP Fit Center 8146 is at 4.396806 -4.884950 0.816514 ESP Fit Center 8147 is at 4.745535 -4.671249 0.816514 ESP Fit Center 8148 is at 5.056541 -4.405626 0.816514 ESP Fit Center 8149 is at 5.322164 -4.094620 0.816514 ESP Fit Center 8150 is at 1.397300 -4.600529 0.416617 ESP Fit Center 8151 is at 1.729675 -4.853888 0.416617 ESP Fit Center 8152 is at 2.096830 -5.053540 0.416617 ESP Fit Center 8153 is at 2.490159 -5.194807 0.416617 ESP Fit Center 8154 is at 2.900442 -5.274377 0.416617 ESP Fit Center 8155 is at 3.318063 -5.290385 0.416617 ESP Fit Center 8156 is at 3.733234 -5.242455 0.416617 ESP Fit Center 8157 is at 4.136222 -5.131712 0.416617 ESP Fit Center 8158 is at 4.517583 -4.960751 0.416617 ESP Fit Center 8159 is at 4.868378 -4.733579 0.416617 ESP Fit Center 8160 is at 5.180383 -4.455520 0.416617 ESP Fit Center 8161 is at 5.446287 -4.133093 0.416617 ESP Fit Center 8162 is at 1.472615 -4.745596 0.002803 ESP Fit Center 8163 is at 1.817419 -4.980680 0.002803 ESP Fit Center 8164 is at 2.193410 -5.161748 0.002803 ESP Fit Center 8165 is at 2.592188 -5.284755 0.002803 ESP Fit Center 8166 is at 3.004845 -5.346953 0.002803 ESP Fit Center 8167 is at 3.422164 -5.346953 0.002803 ESP Fit Center 8168 is at 3.834821 -5.284755 0.002803 ESP Fit Center 8169 is at 4.233599 -5.161748 0.002803 ESP Fit Center 8170 is at 4.609590 -4.980680 0.002803 ESP Fit Center 8171 is at 4.954394 -4.745596 0.002803 ESP Fit Center 8172 is at 5.260310 -4.461748 0.002803 ESP Fit Center 8173 is at 5.520504 -4.135475 0.002803 ESP Fit Center 8174 is at 1.166699 -4.461748 -0.415686 ESP Fit Center 8175 is at 1.472615 -4.745596 -0.415686 ESP Fit Center 8176 is at 1.817419 -4.980680 -0.415686 ESP Fit Center 8177 is at 2.193410 -5.161748 -0.415686 ESP Fit Center 8178 is at 2.592188 -5.284755 -0.415686 ESP Fit Center 8179 is at 3.004845 -5.346953 -0.415686 ESP Fit Center 8180 is at 3.422164 -5.346953 -0.415686 ESP Fit Center 8181 is at 3.834821 -5.284755 -0.415686 ESP Fit Center 8182 is at 4.233599 -5.161748 -0.415686 ESP Fit Center 8183 is at 4.609590 -4.980680 -0.415686 ESP Fit Center 8184 is at 4.954394 -4.745596 -0.415686 ESP Fit Center 8185 is at 5.260310 -4.461748 -0.415686 ESP Fit Center 8186 is at 5.520504 -4.135475 -0.415686 ESP Fit Center 8187 is at 5.729163 -3.774067 -0.415686 ESP Fit Center 8188 is at 1.397300 -4.600529 -0.829500 ESP Fit Center 8189 is at 1.729675 -4.853888 -0.829500 ESP Fit Center 8190 is at 2.096830 -5.053540 -0.829500 ESP Fit Center 8191 is at 2.490159 -5.194807 -0.829500 ESP Fit Center 8192 is at 2.900442 -5.274377 -0.829500 ESP Fit Center 8193 is at 3.318063 -5.290385 -0.829500 ESP Fit Center 8194 is at 3.733234 -5.242455 -0.829500 ESP Fit Center 8195 is at 4.136222 -5.131712 -0.829500 ESP Fit Center 8196 is at 4.517583 -4.960751 -0.829500 ESP Fit Center 8197 is at 4.868378 -4.733579 -0.829500 ESP Fit Center 8198 is at 5.180383 -4.455520 -0.829500 ESP Fit Center 8199 is at 5.446287 -4.133093 -0.829500 ESP Fit Center 8200 is at 5.659856 -3.773855 -0.829500 ESP Fit Center 8201 is at 1.370469 -4.405626 -1.229396 ESP Fit Center 8202 is at 1.681474 -4.671249 -1.229396 ESP Fit Center 8203 is at 2.030203 -4.884950 -1.229396 ESP Fit Center 8204 is at 2.408068 -5.041467 -1.229396 ESP Fit Center 8205 is at 2.805766 -5.136946 -1.229396 ESP Fit Center 8206 is at 3.213505 -5.169036 -1.229396 ESP Fit Center 8207 is at 3.621243 -5.136946 -1.229396 ESP Fit Center 8208 is at 4.018941 -5.041467 -1.229396 ESP Fit Center 8209 is at 4.396806 -4.884950 -1.229396 ESP Fit Center 8210 is at 4.745535 -4.671249 -1.229396 ESP Fit Center 8211 is at 5.056541 -4.405626 -1.229396 ESP Fit Center 8212 is at 5.322164 -4.094620 -1.229396 ESP Fit Center 8213 is at 5.535865 -3.745892 -1.229396 ESP Fit Center 8214 is at 5.692382 -3.368026 -1.229396 ESP Fit Center 8215 is at 1.462854 -4.240452 -1.606441 ESP Fit Center 8216 is at 1.771596 -4.512179 -1.606441 ESP Fit Center 8217 is at 2.121818 -4.727820 -1.606441 ESP Fit Center 8218 is at 2.503447 -4.881171 -1.606441 ESP Fit Center 8219 is at 2.905503 -4.967820 -1.606441 ESP Fit Center 8220 is at 3.316419 -4.985276 -1.606441 ESP Fit Center 8221 is at 3.724375 -4.933035 -1.606441 ESP Fit Center 8222 is at 4.117633 -4.812601 -1.606441 ESP Fit Center 8223 is at 4.484882 -4.627438 -1.606441 ESP Fit Center 8224 is at 4.815556 -4.382873 -1.606441 ESP Fit Center 8225 is at 5.100141 -4.085942 -1.606441 ESP Fit Center 8226 is at 5.330451 -3.745187 -1.606441 ESP Fit Center 8227 is at 5.499861 -3.370411 -1.606441 ESP Fit Center 8228 is at 5.603496 -2.972395 -1.606441 ESP Fit Center 8229 is at 1.492734 -3.915819 -1.952213 ESP Fit Center 8230 is at 1.779930 -4.217022 -1.952213 ESP Fit Center 8231 is at 2.118940 -4.458430 -1.952213 ESP Fit Center 8232 is at 2.497511 -4.631317 -1.952213 ESP Fit Center 8233 is at 2.901959 -4.729436 -1.952213 ESP Fit Center 8234 is at 3.317667 -4.749238 -1.952213 ESP Fit Center 8235 is at 3.729611 -4.690010 -1.952213 ESP Fit Center 8236 is at 4.122901 -4.553891 -1.952213 ESP Fit Center 8237 is at 4.483323 -4.345801 -1.952213 ESP Fit Center 8238 is at 4.797851 -4.073261 -1.952213 ESP Fit Center 8239 is at 5.055116 -3.746122 -1.952213 ESP Fit Center 8240 is at 5.245821 -3.376206 -1.952213 ESP Fit Center 8241 is at 5.363072 -2.976885 -1.952213 ESP Fit Center 8242 is at 1.581634 -3.544453 -2.258986 ESP Fit Center 8243 is at 1.830858 -3.872302 -2.258986 ESP Fit Center 8244 is at 2.144733 -4.138910 -2.258986 ESP Fit Center 8245 is at 2.508582 -4.331811 -2.258986 ESP Fit Center 8246 is at 2.905393 -4.441985 -2.258986 ESP Fit Center 8247 is at 3.316611 -4.464280 -2.258986 ESP Fit Center 8248 is at 3.723008 -4.397655 -2.258986 ESP Fit Center 8249 is at 4.105581 -4.245224 -2.258986 ESP Fit Center 8250 is at 4.446441 -4.014115 -2.258986 ESP Fit Center 8251 is at 4.729651 -3.715134 -2.258986 ESP Fit Center 8252 is at 4.941967 -3.362261 -2.258986 ESP Fit Center 8253 is at 5.073462 -2.971997 -2.258986 ESP Fit Center 8254 is at 1.847526 -3.351238 -2.519910 ESP Fit Center 8255 is at 2.098188 -3.677906 -2.519910 ESP Fit Center 8256 is at 2.424856 -3.928568 -2.519910 ESP Fit Center 8257 is at 2.805270 -4.086141 -2.519910 ESP Fit Center 8258 is at 3.213505 -4.139886 -2.519910 ESP Fit Center 8259 is at 3.621739 -4.086141 -2.519910 ESP Fit Center 8260 is at 4.002153 -3.928568 -2.519910 ESP Fit Center 8261 is at 4.328821 -3.677906 -2.519910 ESP Fit Center 8262 is at 4.579483 -3.351238 -2.519910 ESP Fit Center 8263 is at 4.737056 -2.970824 -2.519910 ESP Fit Center 8264 is at 4.428379 -2.562590 -2.729154 ESP Fit Center 8265 is at 2.071896 -2.978101 -2.729154 ESP Fit Center 8266 is at 2.282857 -3.343496 -2.729154 ESP Fit Center 8267 is at 2.606067 -3.614702 -2.729154 ESP Fit Center 8268 is at 3.002544 -3.759007 -2.729154 ESP Fit Center 8269 is at 3.424465 -3.759007 -2.729154 ESP Fit Center 8270 is at 3.820942 -3.614702 -2.729154 ESP Fit Center 8271 is at 4.144152 -3.343496 -2.729154 ESP Fit Center 8272 is at 4.355113 -2.978101 -2.729154 ESP Fit Center 8273 is at 4.038819 -2.562590 -2.882045 ESP Fit Center 8274 is at 3.928248 -2.149932 -2.882045 ESP Fit Center 8275 is at 2.498761 -2.975247 -2.882045 ESP Fit Center 8276 is at 2.800847 -3.277333 -2.882045 ESP Fit Center 8277 is at 3.213505 -3.387904 -2.882045 ESP Fit Center 8278 is at 3.626162 -3.277333 -2.882045 ESP Fit Center 8279 is at 3.928248 -2.975247 -2.882045 ESP Fit Center 8280 is at 3.630823 -2.562590 -2.975168 ESP Fit Center 8281 is at 3.422164 -2.201181 -2.975168 ESP Fit Center 8282 is at 2.796186 -2.562590 -2.975168 ESP Fit Center 8283 is at 3.004845 -2.923998 -2.975168 ESP Fit Center 8284 is at 3.422164 -2.923998 -2.975168 ESP Fit Center 8285 is at 3.213505 -2.562590 -3.006441 ESP Fit Center 8286 is at -0.899559 -0.417453 2.969859 ESP Fit Center 8287 is at -0.491059 -0.417453 2.941917 ESP Fit Center 8288 is at -0.695309 -0.063682 2.941917 ESP Fit Center 8289 is at -1.103809 -0.063682 2.941917 ESP Fit Center 8290 is at -1.308059 -0.417453 2.941917 ESP Fit Center 8291 is at -1.103809 -0.771224 2.941917 ESP Fit Center 8292 is at -0.695309 -0.771224 2.941917 ESP Fit Center 8293 is at -0.198607 -0.012758 2.858611 ESP Fit Center 8294 is at -0.494864 0.283499 2.858611 ESP Fit Center 8295 is at -1.708950 -0.417453 2.858611 ESP Fit Center 8296 is at -1.600512 -0.822148 2.858611 ESP Fit Center 8297 is at -1.304254 -1.118406 2.858611 ESP Fit Center 8298 is at -0.899559 -1.226843 2.858611 ESP Fit Center 8299 is at -0.494864 -1.118406 2.858611 ESP Fit Center 8300 is at -0.198607 -0.822148 2.858611 ESP Fit Center 8301 is at -0.301958 0.617623 2.721493 ESP Fit Center 8302 is at -1.107104 -1.594499 2.721493 ESP Fit Center 8303 is at -0.692014 -1.594499 2.721493 ESP Fit Center 8304 is at -0.301958 -1.452530 2.721493 ESP Fit Center 8305 is at -1.005932 -1.972571 2.533117 ESP Fit Center 8306 is at -0.582422 -1.943602 2.533117 ESP Fit Center 8307 is at -0.797060 -2.307940 2.296993 ESP Fit Center 8308 is at -0.795236 -2.607478 2.017518 ESP Fit Center 8309 is at -0.795540 -2.866154 1.699900 ESP Fit Center 8310 is at -0.795236 -2.607478 -2.077801 ESP Fit Center 8311 is at -1.205855 -2.285776 -2.357275 ESP Fit Center 8312 is at -0.797060 -2.307940 -2.357275 ESP Fit Center 8313 is at -1.005932 -1.972571 -2.593399 ESP Fit Center 8314 is at -0.582422 -1.943602 -2.593399 ESP Fit Center 8315 is at -0.301958 0.617623 -2.781775 ESP Fit Center 8316 is at -2.094763 -0.417453 -2.781775 ESP Fit Center 8317 is at -1.497161 -1.452530 -2.781775 ESP Fit Center 8318 is at -1.107104 -1.594499 -2.781775 ESP Fit Center 8319 is at -0.692014 -1.594499 -2.781775 ESP Fit Center 8320 is at -0.301958 -1.452530 -2.781775 ESP Fit Center 8321 is at -0.494864 0.283499 -2.918893 ESP Fit Center 8322 is at -0.899559 0.391937 -2.918893 ESP Fit Center 8323 is at -1.600512 -0.012758 -2.918893 ESP Fit Center 8324 is at -1.708950 -0.417453 -2.918893 ESP Fit Center 8325 is at -1.600512 -0.822148 -2.918893 ESP Fit Center 8326 is at -1.304254 -1.118406 -2.918893 ESP Fit Center 8327 is at -0.899559 -1.226843 -2.918893 ESP Fit Center 8328 is at -0.494864 -1.118406 -2.918893 ESP Fit Center 8329 is at -0.491059 -0.417453 -3.002199 ESP Fit Center 8330 is at -0.695309 -0.063682 -3.002199 ESP Fit Center 8331 is at -1.103809 -0.063682 -3.002199 ESP Fit Center 8332 is at -1.308059 -0.417453 -3.002199 ESP Fit Center 8333 is at -1.103809 -0.771224 -3.002199 ESP Fit Center 8334 is at -0.695309 -0.771224 -3.002199 ESP Fit Center 8335 is at -0.899559 -0.417453 -3.030141 ESP Fit Center 8336 is at 3.191924 3.071632 1.994581 ESP Fit Center 8337 is at 3.693284 3.259595 1.754627 ESP Fit Center 8338 is at 3.297416 3.400287 1.754627 ESP Fit Center 8339 is at 2.878269 3.428957 1.754627 ESP Fit Center 8340 is at 2.466931 3.343480 1.754627 ESP Fit Center 8341 is at 3.711742 3.578010 1.458811 ESP Fit Center 8342 is at 3.302800 3.700439 1.458811 ESP Fit Center 8343 is at 2.876647 3.725259 1.458811 ESP Fit Center 8344 is at 2.456257 3.651133 1.458811 ESP Fit Center 8345 is at 3.705407 3.838944 1.116120 ESP Fit Center 8346 is at 3.298283 3.944356 1.116120 ESP Fit Center 8347 is at 2.878274 3.965656 1.116120 ESP Fit Center 8348 is at 2.462575 3.901974 1.116120 ESP Fit Center 8349 is at 3.920416 3.941322 0.736969 ESP Fit Center 8350 is at 3.515245 4.081553 0.736969 ESP Fit Center 8351 is at 3.090856 4.142571 0.736969 ESP Fit Center 8352 is at 2.662589 4.122170 0.736969 ESP Fit Center 8353 is at 4.103553 3.971185 0.332876 ESP Fit Center 8354 is at 3.713920 4.137722 0.332876 ESP Fit Center 8355 is at 3.300812 4.232011 0.332876 ESP Fit Center 8356 is at 2.877507 4.251022 0.332876 ESP Fit Center 8357 is at 2.457609 4.194143 0.332876 ESP Fit Center 8358 is at 4.183546 3.968324 -0.083880 ESP Fit Center 8359 is at 3.804395 4.145125 -0.083880 ESP Fit Center 8360 is at 3.400302 4.253402 -0.083880 ESP Fit Center 8361 is at 2.983546 4.289863 -0.083880 ESP Fit Center 8362 is at 2.566791 4.253402 -0.083880 ESP Fit Center 8363 is at 3.713920 4.137722 -0.500635 ESP Fit Center 8364 is at 3.300812 4.232011 -0.500635 ESP Fit Center 8365 is at 2.877507 4.251022 -0.500635 ESP Fit Center 8366 is at 2.457609 4.194143 -0.500635 ESP Fit Center 8367 is at 3.515245 4.081553 -0.904728 ESP Fit Center 8368 is at 3.090856 4.142571 -0.904728 ESP Fit Center 8369 is at 2.662589 4.122170 -0.904728 ESP Fit Center 8370 is at 2.245922 4.021088 -0.904728 ESP Fit Center 8371 is at 3.705407 3.838944 -1.283880 ESP Fit Center 8372 is at 3.298283 3.944356 -1.283880 ESP Fit Center 8373 is at 2.878274 3.965656 -1.283880 ESP Fit Center 8374 is at 2.462575 3.901974 -1.283880 ESP Fit Center 8375 is at 3.302800 3.700439 -1.626570 ESP Fit Center 8376 is at 2.876647 3.725259 -1.626570 ESP Fit Center 8377 is at 2.456257 3.651133 -1.626570 ESP Fit Center 8378 is at 3.297416 3.400287 -1.922386 ESP Fit Center 8379 is at 2.878269 3.428957 -1.922386 ESP Fit Center 8380 is at 2.466931 3.343480 -1.922386 ESP Fit Center 8381 is at 3.191924 3.071632 -2.162341 ESP Fit Center 8382 is at 0.438639 2.050740 2.767249 ESP Fit Center 8383 is at 0.855957 2.050740 2.735975 ESP Fit Center 8384 is at 0.647298 2.412148 2.735975 ESP Fit Center 8385 is at 1.153382 2.463397 2.642853 ESP Fit Center 8386 is at 0.851296 2.765483 2.642853 ESP Fit Center 8387 is at 0.438639 2.876054 2.642853 ESP Fit Center 8388 is at 1.580247 2.466251 2.489961 ESP Fit Center 8389 is at 1.369287 2.831646 2.489961 ESP Fit Center 8390 is at 1.046076 3.102852 2.489961 ESP Fit Center 8391 is at 0.649600 3.247158 2.489961 ESP Fit Center 8392 is at 1.804617 2.839388 2.280717 ESP Fit Center 8393 is at 1.553956 3.166057 2.280717 ESP Fit Center 8394 is at 1.227287 3.416718 2.280717 ESP Fit Center 8395 is at 0.846873 3.574291 2.280717 ESP Fit Center 8396 is at 1.954785 3.203284 2.019794 ESP Fit Center 8397 is at 1.671576 3.502265 2.019794 ESP Fit Center 8398 is at 1.330715 3.733374 2.019794 ESP Fit Center 8399 is at 0.948142 3.885805 2.019794 ESP Fit Center 8400 is at 2.022985 3.561411 1.713020 ESP Fit Center 8401 is at 1.708458 3.833951 1.713020 ESP Fit Center 8402 is at 1.348036 4.042041 1.713020 ESP Fit Center 8403 is at 0.954745 4.178160 1.713020 ESP Fit Center 8404 is at 2.040690 3.871023 1.367249 ESP Fit Center 8405 is at 1.710016 4.115588 1.367249 ESP Fit Center 8406 is at 1.342768 4.300751 1.367249 ESP Fit Center 8407 is at 1.970670 4.159399 0.990204 ESP Fit Center 8408 is at 1.621941 4.373101 0.990204 ESP Fit Center 8409 is at 2.093512 4.221729 0.590307 ESP Fit Center 8410 is at 1.742718 4.448901 0.590307 ESP Fit Center 8411 is at 2.179529 4.233747 0.176493 ESP Fit Center 8412 is at 1.834724 4.468831 0.176493 ESP Fit Center 8413 is at 1.458733 4.649898 0.176493 ESP Fit Center 8414 is at 2.179529 4.233747 -0.241996 ESP Fit Center 8415 is at 1.834724 4.468831 -0.241996 ESP Fit Center 8416 is at 1.458733 4.649898 -0.241996 ESP Fit Center 8417 is at 2.093512 4.221729 -0.655810 ESP Fit Center 8418 is at 1.742718 4.448901 -0.655810 ESP Fit Center 8419 is at 1.361357 4.619862 -0.655810 ESP Fit Center 8420 is at 1.970670 4.159399 -1.055706 ESP Fit Center 8421 is at 1.621941 4.373101 -1.055706 ESP Fit Center 8422 is at 1.244075 4.529618 -1.055706 ESP Fit Center 8423 is at 2.040690 3.871023 -1.432751 ESP Fit Center 8424 is at 1.710016 4.115588 -1.432751 ESP Fit Center 8425 is at 1.342768 4.300751 -1.432751 ESP Fit Center 8426 is at 2.022985 3.561411 -1.778523 ESP Fit Center 8427 is at 1.708458 3.833951 -1.778523 ESP Fit Center 8428 is at 1.348036 4.042041 -1.778523 ESP Fit Center 8429 is at 0.954745 4.178160 -1.778523 ESP Fit Center 8430 is at 1.954785 3.203284 -2.085297 ESP Fit Center 8431 is at 1.671576 3.502265 -2.085297 ESP Fit Center 8432 is at 1.330715 3.733374 -2.085297 ESP Fit Center 8433 is at 0.948142 3.885805 -2.085297 ESP Fit Center 8434 is at 0.541746 3.952430 -2.085297 ESP Fit Center 8435 is at 1.804617 2.839388 -2.346220 ESP Fit Center 8436 is at 1.553956 3.166057 -2.346220 ESP Fit Center 8437 is at 1.227287 3.416718 -2.346220 ESP Fit Center 8438 is at 0.846873 3.574291 -2.346220 ESP Fit Center 8439 is at 0.438639 3.628036 -2.346220 ESP Fit Center 8440 is at 1.369287 2.831646 -2.555464 ESP Fit Center 8441 is at 1.046076 3.102852 -2.555464 ESP Fit Center 8442 is at 0.649600 3.247158 -2.555464 ESP Fit Center 8443 is at 0.227678 3.247158 -2.555464 ESP Fit Center 8444 is at 1.153382 2.463397 -2.708355 ESP Fit Center 8445 is at 0.851296 2.765483 -2.708355 ESP Fit Center 8446 is at 0.438639 2.876054 -2.708355 ESP Fit Center 8447 is at 0.647298 2.412148 -2.801478 ESP Fit Center 8448 is at 0.229980 2.412148 -2.801478 ESP Fit Center 8449 is at 0.229980 1.689332 -2.801478 ESP Fit Center 8450 is at 0.438639 2.050740 -2.832751 ESP Fit Center 8451 is at -1.013850 -2.790125 1.804870 ESP Fit Center 8452 is at -1.008466 -3.090277 1.509054 ESP Fit Center 8453 is at -1.012983 -3.334195 1.166363 ESP Fit Center 8454 is at -1.220410 -3.532410 0.787212 ESP Fit Center 8455 is at -1.010454 -3.621850 0.383119 ESP Fit Center 8456 is at -0.910964 -3.643240 -0.033637 ESP Fit Center 8457 is at -1.010454 -3.621850 -0.450392 ESP Fit Center 8458 is at -1.220410 -3.532410 -0.854485 ESP Fit Center 8459 is at -1.012983 -3.334195 -1.233637 ESP Fit Center 8460 is at -1.008466 -3.090277 -1.576327 ESP Fit Center 8461 is at -1.013850 -2.790125 -1.872143 ESP Fit Center 8462 is at -1.670258 0.816475 3.003107 ESP Fit Center 8463 is at -1.261758 0.816475 2.975165 ESP Fit Center 8464 is at -1.466008 1.170247 2.975165 ESP Fit Center 8465 is at -1.874508 1.170247 2.975165 ESP Fit Center 8466 is at -2.078758 0.816475 2.975165 ESP Fit Center 8467 is at -1.874508 0.462704 2.975165 ESP Fit Center 8468 is at -1.466008 0.462704 2.975165 ESP Fit Center 8469 is at -0.860868 0.816475 2.891859 ESP Fit Center 8470 is at -0.969305 1.221170 2.891859 ESP Fit Center 8471 is at -1.670258 1.625866 2.891859 ESP Fit Center 8472 is at -2.074953 1.517428 2.891859 ESP Fit Center 8473 is at -2.074953 0.115523 2.891859 ESP Fit Center 8474 is at -1.670258 0.007085 2.891859 ESP Fit Center 8475 is at 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Center 8512 is at -2.085151 2.072076 2.749667 ESP Fit Center 8513 is at -0.292346 1.037000 2.749667 ESP Fit Center 8514 is at 0.025631 1.303814 2.749667 ESP Fit Center 8515 is at 0.233176 1.663292 2.749667 ESP Fit Center 8516 is at 0.173983 3.211268 2.561291 ESP Fit Center 8517 is at 0.025631 2.840338 -2.753601 ESP Fit Center 8518 is at -0.292346 3.107152 -2.753601 ESP Fit Center 8519 is at -2.085151 2.072076 -2.753601 ESP Fit Center 8520 is at -0.292346 1.037000 -2.753601 ESP Fit Center 8521 is at -0.080558 2.072076 -2.890719 ESP Fit Center 8522 is at -0.188995 2.476771 -2.890719 ESP Fit Center 8523 is at -0.485253 2.773029 -2.890719 ESP Fit Center 8524 is at -1.590901 2.476771 -2.890719 ESP Fit Center 8525 is at -1.699338 2.072076 -2.890719 ESP Fit Center 8526 is at -1.590901 1.667381 -2.890719 ESP Fit Center 8527 is at -0.889948 1.262686 -2.890719 ESP Fit Center 8528 is at -0.485253 1.371124 -2.890719 ESP Fit Center 8529 is at -0.188995 1.667381 -2.890719 ESP Fit Center 8530 is at 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Fit Center 8604 is at -0.567436 4.027652 -2.726287 ESP Fit Center 8605 is at -0.885414 4.294467 -2.726287 ESP Fit Center 8606 is at -1.275470 4.436436 -2.726287 ESP Fit Center 8607 is at -1.690560 4.436436 -2.726287 ESP Fit Center 8608 is at -2.080617 4.294467 -2.726287 ESP Fit Center 8609 is at -0.673625 3.259390 -2.863405 ESP Fit Center 8610 is at -0.782063 3.664086 -2.863405 ESP Fit Center 8611 is at -1.078320 3.960343 -2.863405 ESP Fit Center 8612 is at -1.483015 4.068781 -2.863405 ESP Fit Center 8613 is at -1.887710 3.960343 -2.863405 ESP Fit Center 8614 is at -2.183968 3.664086 -2.863405 ESP Fit Center 8615 is at -2.183968 2.854695 -2.863405 ESP Fit Center 8616 is at -1.887710 2.558438 -2.863405 ESP Fit Center 8617 is at -1.074515 3.259390 -2.946711 ESP Fit Center 8618 is at -1.278765 3.613162 -2.946711 ESP Fit Center 8619 is at -1.687265 3.613162 -2.946711 ESP Fit Center 8620 is at -1.891515 3.259390 -2.946711 ESP Fit Center 8621 is at -1.687265 2.905619 -2.946711 ESP Fit Center 8622 is at -1.278765 2.905619 -2.946711 ESP Fit Center 8623 is at -1.483015 3.259390 -2.974653 ESP Fit Center 8624 is at -3.034442 0.920085 3.035879 ESP Fit Center 8625 is at -2.625942 0.920085 3.007937 ESP Fit Center 8626 is at -2.830192 1.273856 3.007937 ESP Fit Center 8627 is at -3.238692 1.273856 3.007937 ESP Fit Center 8628 is at -3.442942 0.920085 3.007937 ESP Fit Center 8629 is at -3.238692 0.566314 3.007937 ESP Fit Center 8630 is at -2.830192 0.566314 3.007937 ESP Fit Center 8631 is at -2.333489 1.324780 2.924631 ESP Fit Center 8632 is at -2.629746 1.621037 2.924631 ESP Fit Center 8633 is at -3.735394 1.324780 2.924631 ESP Fit Center 8634 is at -3.843832 0.920085 2.924631 ESP Fit Center 8635 is at -3.735394 0.515390 2.924631 ESP Fit Center 8636 is at -3.439137 0.219132 2.924631 ESP Fit Center 8637 is at -3.034442 0.110695 2.924631 ESP Fit Center 8638 is at -2.629746 0.219132 2.924631 ESP Fit Center 8639 is at -2.333489 0.515390 2.924631 ESP Fit Center 8640 is at -4.229645 0.920085 2.787513 ESP Fit Center 8641 is at -4.157565 0.511301 2.787513 ESP Fit Center 8642 is at -2.436840 -0.114992 2.787513 ESP Fit Center 8643 is at -2.436840 1.955161 -2.715755 ESP Fit Center 8644 is at -4.229645 0.920085 -2.715755 ESP Fit Center 8645 is at -4.157565 0.511301 -2.715755 ESP Fit Center 8646 is at -2.629746 1.621037 -2.852873 ESP Fit Center 8647 is at -3.034442 1.729475 -2.852873 ESP Fit Center 8648 is at -3.735394 1.324780 -2.852873 ESP Fit Center 8649 is at -3.843832 0.920085 -2.852873 ESP Fit Center 8650 is at -3.735394 0.515390 -2.852873 ESP Fit Center 8651 is at -3.439137 0.219132 -2.852873 ESP Fit Center 8652 is at -3.034442 0.110695 -2.852873 ESP Fit Center 8653 is at -2.629746 0.219132 -2.852873 ESP Fit Center 8654 is at -2.625942 0.920085 -2.936179 ESP Fit Center 8655 is at -2.830192 1.273856 -2.936179 ESP Fit Center 8656 is at -3.238692 1.273856 -2.936179 ESP Fit Center 8657 is at -3.442942 0.920085 -2.936179 ESP Fit Center 8658 is at -3.238692 0.566314 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8677 is at -2.698608 4.533414 2.812298 ESP Fit Center 8678 is at -3.113697 4.533414 2.812298 ESP Fit Center 8679 is at -3.503754 4.391445 2.812298 ESP Fit Center 8680 is at -3.821731 4.124630 2.812298 ESP Fit Center 8681 is at -4.029276 3.765152 2.812298 ESP Fit Center 8682 is at -2.308551 2.321292 2.812298 ESP Fit Center 8683 is at -2.189025 4.740361 2.623923 ESP Fit Center 8684 is at -2.589015 4.882517 2.623923 ESP Fit Center 8685 is at -3.012526 4.911486 2.623923 ESP Fit Center 8686 is at -3.428147 4.825119 2.623923 ESP Fit Center 8687 is at -3.805054 4.629822 2.623923 ESP Fit Center 8688 is at -4.115294 4.340078 2.623923 ESP Fit Center 8689 is at -4.335857 3.977377 2.623923 ESP Fit Center 8690 is at -2.019332 5.029090 2.387798 ESP Fit Center 8691 is at -2.399651 5.180623 2.387798 ESP Fit Center 8692 is at -2.803653 5.246855 2.387798 ESP Fit Center 8693 is at -3.212449 5.224691 2.387798 ESP Fit Center 8694 is at -3.606922 5.115166 2.387798 ESP Fit Center 8695 is at -3.968628 4.923402 2.387798 ESP Fit Center 8696 is at -4.280654 4.658365 2.387798 ESP Fit Center 8697 is at -4.528409 4.332448 2.387798 ESP Fit Center 8698 is at -4.700310 3.960890 2.387798 ESP Fit Center 8699 is at -2.389249 5.487073 2.108324 ESP Fit Center 8700 is at -2.801829 5.546393 2.108324 ESP Fit Center 8701 is at -4.629580 4.711687 2.108324 ESP Fit Center 8702 is at -4.854931 4.361033 2.108324 ESP Fit Center 8703 is at -2.389797 5.752268 1.790705 ESP Fit Center 8704 is at -5.139491 4.365901 1.790705 ESP Fit Center 8705 is at -2.083038 5.889655 1.440860 ESP Fit Center 8706 is at -5.546413 4.366182 -0.943974 ESP Fit Center 8707 is at -2.083038 5.889655 -1.319531 ESP Fit Center 8708 is at -2.389797 5.752268 -1.669376 ESP Fit Center 8709 is at -5.139491 4.365901 -1.669376 ESP Fit Center 8710 is at -2.389249 5.487073 -1.986995 ESP Fit Center 8711 is at -2.801829 5.546393 -1.986995 ESP Fit Center 8712 is at -3.218179 5.526560 -1.986995 ESP Fit Center 8713 is at -4.629580 4.711687 -1.986995 ESP Fit Center 8714 is at -4.854931 4.361033 -1.986995 ESP Fit Center 8715 is at -5.009849 3.974069 -1.986995 ESP Fit Center 8716 is at -2.399651 5.180623 -2.266469 ESP Fit Center 8717 is at -2.803653 5.246855 -2.266469 ESP Fit Center 8718 is at -3.212449 5.224691 -2.266469 ESP Fit Center 8719 is at -3.606922 5.115166 -2.266469 ESP Fit Center 8720 is at -3.968628 4.923402 -2.266469 ESP Fit Center 8721 is at -4.280654 4.658365 -2.266469 ESP Fit Center 8722 is at -4.528409 4.332448 -2.266469 ESP Fit Center 8723 is at -4.700310 3.960890 -2.266469 ESP Fit Center 8724 is at -2.189025 4.740361 -2.502594 ESP Fit Center 8725 is at -2.589015 4.882517 -2.502594 ESP Fit Center 8726 is at -3.012526 4.911486 -2.502594 ESP Fit Center 8727 is at -3.428147 4.825119 -2.502594 ESP Fit Center 8728 is at -3.805054 4.629822 -2.502594 ESP Fit Center 8729 is at -4.115294 4.340078 -2.502594 ESP Fit Center 8730 is at -4.335857 3.977377 -2.502594 ESP Fit Center 8731 is at -2.308551 4.391445 -2.690969 ESP Fit Center 8732 is at -2.698608 4.533414 -2.690969 ESP Fit Center 8733 is at -3.113697 4.533414 -2.690969 ESP Fit Center 8734 is at -3.503754 4.391445 -2.690969 ESP Fit Center 8735 is at -3.821731 4.124630 -2.690969 ESP Fit Center 8736 is at -4.029276 3.765152 -2.690969 ESP Fit Center 8737 is at -4.101356 3.356368 -2.690969 ESP Fit Center 8738 is at -2.501457 4.057321 -2.828087 ESP Fit Center 8739 is at -2.906153 4.165759 -2.828087 ESP Fit Center 8740 is at -3.310848 4.057321 -2.828087 ESP Fit Center 8741 is at -3.607105 3.761063 -2.828087 ESP Fit Center 8742 is at -3.715543 3.356368 -2.828087 ESP Fit Center 8743 is at -2.501457 2.655416 -2.828087 ESP Fit Center 8744 is at -2.497653 3.356368 -2.911393 ESP Fit Center 8745 is at -2.701903 3.710140 -2.911393 ESP Fit Center 8746 is at -3.110403 3.710140 -2.911393 ESP Fit Center 8747 is at -3.314653 3.356368 -2.911393 ESP Fit Center 8748 is at -3.110403 3.002597 -2.911393 ESP Fit Center 8749 is at -2.701903 3.002597 -2.911393 ESP Fit Center 8750 is at -2.906153 3.356368 -2.939336 ESP Fit Center 8751 is at 0.019220 4.911497 2.100278 ESP Fit Center 8752 is at -0.300033 5.179383 2.100278 ESP Fit Center 8753 is at -0.691655 5.321921 2.100278 ESP Fit Center 8754 is at 0.585450 4.556365 1.860324 ESP Fit Center 8755 is at 0.418071 4.941709 1.860324 ESP Fit Center 8756 is at 0.152935 5.267606 1.860324 ESP Fit Center 8757 is at -0.190295 5.509884 1.860324 ESP Fit Center 8758 is at -0.586163 5.650576 1.860324 ESP Fit Center 8759 is at -1.005310 5.679246 1.860324 ESP Fit Center 8760 is at 0.888916 4.564141 1.564508 ESP Fit Center 8761 is at 0.742917 4.965272 1.564508 ESP Fit Center 8762 is at 0.508345 5.321921 1.564508 ESP Fit Center 8763 is at 0.197847 5.614861 1.564508 ESP Fit Center 8764 is at -0.171838 5.828299 1.564508 ESP Fit Center 8765 is at -0.580780 5.950728 1.564508 ESP Fit Center 8766 is at -1.006933 5.975548 1.564508 ESP Fit Center 8767 is at -1.427323 5.901422 1.564508 ESP Fit Center 8768 is at 1.135882 4.558543 1.221817 ESP Fit Center 8769 is at 1.009985 4.959805 1.221817 ESP Fit Center 8770 is at 0.805892 5.327511 1.221817 ESP Fit Center 8771 is at 0.531958 5.646606 1.221817 ESP Fit Center 8772 is at 0.199398 5.904026 1.221817 ESP Fit Center 8773 is at -0.178173 6.089233 1.221817 ESP Fit Center 8774 is at -0.585296 6.194645 1.221817 ESP Fit Center 8775 is at -1.005305 6.215945 1.221817 ESP Fit Center 8776 is at -1.421005 6.152263 1.221817 ESP Fit Center 8777 is at -1.815375 6.006204 1.221817 ESP Fit Center 8778 is at 1.314474 4.566963 0.842666 ESP Fit Center 8779 is at 1.193680 4.978348 0.842666 ESP Fit Center 8780 is at 0.997214 5.359439 0.842666 ESP Fit Center 8781 is at 0.732177 5.696461 0.842666 ESP Fit Center 8782 is at 0.408147 5.977235 0.842666 ESP Fit Center 8783 is at 0.036837 6.191611 0.842666 ESP Fit Center 8784 is at -0.368335 6.331842 0.842666 ESP Fit Center 8785 is at -0.792723 6.392860 0.842666 ESP Fit Center 8786 is at -1.220990 6.372459 0.842666 ESP Fit Center 8787 is at -1.637657 6.271377 0.842666 ESP Fit Center 8788 is at 1.312794 4.970640 0.438573 ESP Fit Center 8789 is at 1.128944 5.352409 0.438573 ESP Fit Center 8790 is at 0.879880 5.695216 0.438573 ESP Fit Center 8791 is at 0.573609 5.988041 0.438573 ESP Fit Center 8792 is at 0.219974 6.221474 0.438573 ESP Fit Center 8793 is at -0.169659 6.388011 0.438573 ESP Fit Center 8794 is at -0.582768 6.482300 0.438573 ESP Fit Center 8795 is at -1.006073 6.501311 0.438573 ESP Fit Center 8796 is at -1.425970 6.444432 0.438573 ESP Fit Center 8797 is at -1.828963 6.313492 0.438573 ESP Fit Center 8798 is at 1.355229 4.961000 0.021817 ESP Fit Center 8799 is at 1.178428 5.340152 0.021817 ESP Fit Center 8800 is at 0.938474 5.682842 0.021817 ESP Fit Center 8801 is at 0.642657 5.978659 0.021817 ESP Fit Center 8802 is at 0.299967 6.218613 0.021817 ESP Fit Center 8803 is at -0.079185 6.395414 0.021817 ESP Fit Center 8804 is at -0.483277 6.503691 0.021817 ESP Fit Center 8805 is at -0.900033 6.540152 0.021817 ESP Fit 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Center 8971 is at -6.672979 0.692639 -0.161963 ESP Fit Center 8972 is at -6.765841 0.285784 -0.161963 ESP Fit Center 8973 is at -6.797027 -0.130367 -0.161963 ESP Fit Center 8974 is at -6.536751 0.890078 -0.575778 ESP Fit Center 8975 is at -6.662849 0.491627 -0.575778 ESP Fit Center 8976 is at -6.726645 0.078597 -0.575778 ESP Fit Center 8977 is at -6.483735 0.675069 -0.975674 ESP Fit Center 8978 is at -6.579213 0.277371 -0.975674 ESP Fit Center 8979 is at -6.611303 -0.130367 -0.975674 ESP Fit Center 8980 is at -6.214468 0.868440 -1.352719 ESP Fit Center 8981 is at -6.351484 0.480647 -1.352719 ESP Fit Center 8982 is at -6.420992 0.075276 -1.352719 ESP Fit Center 8983 is at -5.950631 0.872749 -1.698491 ESP Fit Center 8984 is at -6.105310 0.486381 -1.698491 ESP Fit Center 8985 is at -6.184072 0.077723 -1.698491 ESP Fit Center 8986 is at -5.636727 0.851497 -2.005264 ESP Fit Center 8987 is at -5.809647 0.477737 -2.005264 ESP Fit Center 8988 is at -5.898176 0.075544 -2.005264 ESP Fit Center 8989 is at -5.120173 0.984950 -2.266188 ESP Fit Center 8990 is at -5.370835 0.658281 -2.266188 ESP Fit Center 8991 is at -5.528408 0.277867 -2.266188 ESP Fit Center 8992 is at -5.582153 -0.130367 -2.266188 ESP Fit Center 8993 is at -4.935504 0.650539 -2.475432 ESP Fit Center 8994 is at -5.146465 0.285144 -2.475432 ESP Fit Center 8995 is at -5.219731 -0.130367 -2.475432 ESP Fit Center 8996 is at -4.417514 0.584376 -2.628323 ESP Fit Center 8997 is at -4.719600 0.282290 -2.628323 ESP Fit Center 8998 is at -4.830171 -0.130367 -2.628323 ESP Fit Center 8999 is at -4.719600 -0.543025 -2.628323 ESP Fit Center 9000 is at -3.587538 -0.130367 -2.721445 ESP Fit Center 9001 is at -4.213516 0.231041 -2.721445 ESP Fit Center 9002 is at -4.422175 -0.130367 -2.721445 ESP Fit Center 9003 is at -4.004857 -0.130367 -2.752719 ESP Fit Center 9004 is at -3.162357 5.487308 2.160688 ESP Fit Center 9005 is at -3.579112 5.487308 2.160688 ESP Fit Center 9006 is at -3.970735 5.344769 2.160688 ESP Fit Center 9007 is at -4.289988 5.076884 2.160688 ESP Fit Center 9008 is at -3.056865 5.815962 1.920734 ESP Fit Center 9009 is at -3.476011 5.844633 1.920734 ESP Fit Center 9010 is at -3.887350 5.759155 1.920734 ESP Fit Center 9011 is at -4.260374 5.565870 1.920734 ESP Fit Center 9012 is at -4.567417 5.279112 1.920734 ESP Fit Center 9013 is at -4.785707 4.920148 1.920734 ESP Fit Center 9014 is at -2.642539 5.993685 1.624918 ESP Fit Center 9015 is at -3.051481 6.116114 1.624918 ESP Fit Center 9016 is at -3.477634 6.140935 1.624918 ESP Fit Center 9017 is at -3.898024 6.066809 1.624918 ESP Fit Center 9018 is at -4.289988 5.897732 1.624918 ESP Fit Center 9019 is at -4.632394 5.642820 1.624918 ESP Fit Center 9020 is at -4.906784 5.315815 1.624918 ESP Fit Center 9021 is at -5.098366 4.934345 1.624918 ESP Fit Center 9022 is at -5.196810 4.518976 1.624918 ESP Fit Center 9023 is at -2.271303 6.069413 1.282227 ESP Fit Center 9024 is at -2.648874 6.254620 1.282227 ESP Fit Center 9025 is at -3.055998 6.360032 1.282227 ESP Fit Center 9026 is at -3.476007 6.381332 1.282227 ESP Fit Center 9027 is at -3.891706 6.317649 1.282227 ESP Fit Center 9028 is at -4.286077 6.171590 1.282227 ESP Fit Center 9029 is at -4.642973 5.949135 1.282227 ESP Fit Center 9030 is at -4.947784 5.659391 1.282227 ESP Fit Center 9031 is at -5.188030 5.314220 1.282227 ESP Fit Center 9032 is at -5.353876 4.927753 1.282227 ESP Fit Center 9033 is at -5.438532 4.515813 1.282227 ESP Fit Center 9034 is at -2.062554 6.142621 0.903076 ESP Fit Center 9035 is at -2.433865 6.356997 0.903076 ESP Fit Center 9036 is at -2.839036 6.497229 0.903076 ESP Fit Center 9037 is at -3.263425 6.558247 0.903076 ESP Fit Center 9038 is at -3.691692 6.537846 0.903076 ESP Fit Center 9039 is at -4.108359 6.436763 0.903076 ESP Fit Center 9040 is at -4.498366 6.258653 0.903076 ESP Fit Center 9041 is at -4.847617 6.009952 0.903076 ESP Fit Center 9042 is at -5.143490 5.699649 0.903076 ESP Fit Center 9043 is at -5.375292 5.338960 0.903076 ESP Fit Center 9044 is at -5.534643 4.940920 0.903076 ESP Fit Center 9045 is at -5.615785 4.519915 0.903076 ESP Fit Center 9046 is at -2.250728 6.386860 0.498983 ESP Fit Center 9047 is at -2.640361 6.553398 0.498983 ESP Fit Center 9048 is at -3.053469 6.647687 0.498983 ESP Fit Center 9049 is at -3.476774 6.666697 0.498983 ESP Fit Center 9050 is at -3.896671 6.609818 0.498983 ESP Fit Center 9051 is at -4.299664 6.478878 0.498983 ESP Fit Center 9052 is at -4.672801 6.278085 0.498983 ESP Fit Center 9053 is at -5.004088 6.013892 0.498983 ESP Fit Center 9054 is at -5.282877 5.694792 0.498983 ESP Fit Center 9055 is at -5.500209 5.331040 0.498983 ESP Fit Center 9056 is at -5.649098 4.934327 0.498983 ESP Fit Center 9057 is at -5.724758 4.517405 0.498983 ESP Fit Center 9058 is at -2.170735 6.384000 0.082227 ESP Fit Center 9059 is at -2.549886 6.560801 0.082227 ESP Fit Center 9060 is at -2.953979 6.669077 0.082227 ESP Fit Center 9061 is at -3.370735 6.705539 0.082227 ESP Fit Center 9062 is at -3.787490 6.669077 0.082227 ESP Fit Center 9063 is at -4.191583 6.560801 0.082227 ESP Fit Center 9064 is at -4.570735 6.384000 0.082227 ESP Fit Center 9065 is at -4.913425 6.144045 0.082227 ESP Fit Center 9066 is at -5.209241 5.848229 0.082227 ESP Fit Center 9067 is at -5.449196 5.505539 0.082227 ESP Fit Center 9068 is at -5.625997 5.126387 0.082227 ESP Fit Center 9069 is at -5.734273 4.722294 0.082227 ESP Fit Center 9070 is at -2.250728 6.386860 -0.334528 ESP Fit Center 9071 is at -2.640361 6.553398 -0.334528 ESP Fit Center 9072 is at -3.053469 6.647687 -0.334528 ESP Fit Center 9073 is at -3.476774 6.666697 -0.334528 ESP Fit Center 9074 is at -3.896671 6.609818 -0.334528 ESP Fit Center 9075 is at -4.299664 6.478878 -0.334528 ESP Fit Center 9076 is at -4.672801 6.278085 -0.334528 ESP Fit Center 9077 is at -5.004088 6.013892 -0.334528 ESP Fit Center 9078 is at -5.282877 5.694792 -0.334528 ESP Fit Center 9079 is at -5.500209 5.331040 -0.334528 ESP Fit Center 9080 is at -5.649098 4.934327 -0.334528 ESP Fit 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9694 is at -5.972550 -3.271209 3.031801 ESP Fit Center 9695 is at -5.580928 -3.413748 3.031801 ESP Fit Center 9696 is at -5.164173 -3.413748 3.031801 ESP Fit Center 9697 is at -4.772550 -3.271209 3.031801 ESP Fit Center 9698 is at -4.453297 -3.003323 3.031801 ESP Fit Center 9699 is at -4.244919 -2.642402 3.031801 ESP Fit Center 9700 is at -4.662813 -0.862246 2.791847 ESP Fit Center 9701 is at -5.058681 -0.721555 2.791847 ESP Fit Center 9702 is at -5.477827 -0.692884 2.791847 ESP Fit Center 9703 is at -5.889166 -0.778362 2.791847 ESP Fit Center 9704 is at -6.262190 -0.971647 2.791847 ESP Fit Center 9705 is at -6.569233 -1.258405 2.791847 ESP Fit Center 9706 is at -6.787523 -1.617369 2.791847 ESP Fit Center 9707 is at -6.900872 -2.021915 2.791847 ESP Fit Center 9708 is at -6.900872 -2.442041 2.791847 ESP Fit Center 9709 is at -6.787523 -2.846588 2.791847 ESP Fit Center 9710 is at -6.569233 -3.205552 2.791847 ESP Fit Center 9711 is at -6.262190 -3.492310 2.791847 ESP Fit Center 9712 is at -5.889166 -3.685595 2.791847 ESP Fit Center 9713 is at -5.477827 -3.771072 2.791847 ESP Fit Center 9714 is at -5.479450 -0.396582 2.496031 ESP Fit Center 9715 is at -5.899840 -0.470708 2.496031 ESP Fit Center 9716 is at -6.291804 -0.639785 2.496031 ESP Fit Center 9717 is at -6.634210 -0.894697 2.496031 ESP Fit Center 9718 is at -6.908600 -1.221702 2.496031 ESP Fit Center 9719 is at -7.100182 -1.603172 2.496031 ESP Fit Center 9720 is at -7.198626 -2.018541 2.496031 ESP Fit Center 9721 is at -7.198626 -2.445416 2.496031 ESP Fit Center 9722 is at -7.100182 -2.860785 2.496031 ESP Fit Center 9723 is at -6.908600 -3.242254 2.496031 ESP Fit Center 9724 is at -6.634210 -3.569260 2.496031 ESP Fit Center 9725 is at -6.291804 -3.824172 2.496031 ESP Fit Center 9726 is at -5.893522 -0.219868 2.153340 ESP Fit Center 9727 is at -6.287892 -0.365927 2.153340 ESP Fit Center 9728 is at -6.644789 -0.588382 2.153340 ESP Fit Center 9729 is at -6.949600 -0.878126 2.153340 ESP Fit Center 9730 is at -7.189846 -1.223297 2.153340 ESP Fit Center 9731 is at -7.355692 -1.609764 2.153340 ESP Fit Center 9732 is at -7.440347 -2.021704 2.153340 ESP Fit Center 9733 is at -7.440347 -2.442253 2.153340 ESP Fit Center 9734 is at -7.355692 -2.854193 2.153340 ESP Fit Center 9735 is at -7.189846 -3.240659 2.153340 ESP Fit Center 9736 is at -6.949600 -3.585831 2.153340 ESP Fit Center 9737 is at -6.644789 -3.875575 2.153340 ESP Fit Center 9738 is at -6.500182 -0.278864 1.774189 ESP Fit Center 9739 is at -6.849433 -0.527565 1.774189 ESP Fit Center 9740 is at -7.145306 -0.837868 1.774189 ESP Fit Center 9741 is at -7.377107 -1.198557 1.774189 ESP Fit Center 9742 is at -7.536459 -1.596597 1.774189 ESP Fit Center 9743 is at -7.617601 -2.017602 1.774189 ESP Fit Center 9744 is at -7.617601 -2.446355 1.774189 ESP Fit Center 9745 is at -7.536459 -2.867359 1.774189 ESP Fit Center 9746 is at -7.377107 -3.265399 1.774189 ESP Fit Center 9747 is at -7.145306 -3.626089 1.774189 ESP Fit Center 9748 is at -6.849433 -3.936392 1.774189 ESP Fit Center 9749 is at -6.674617 -0.259432 1.370096 ESP Fit Center 9750 is at -7.005904 -0.523625 1.370096 ESP Fit Center 9751 is at -7.284693 -0.842725 1.370096 ESP Fit Center 9752 is at -7.502025 -1.206477 1.370096 ESP Fit Center 9753 is at -7.650914 -1.603190 1.370096 ESP Fit Center 9754 is at -7.726574 -2.020112 1.370096 ESP Fit Center 9755 is at -7.726574 -2.443844 1.370096 ESP Fit Center 9756 is at -7.650914 -2.860767 1.370096 ESP Fit Center 9757 is at -7.502025 -3.257479 1.370096 ESP Fit Center 9758 is at -7.284693 -3.621231 1.370096 ESP Fit Center 9759 is at -7.005904 -3.940332 1.370096 ESP Fit Center 9760 is at -6.915241 -0.393472 0.953340 ESP Fit Center 9761 is at -7.211057 -0.689288 0.953340 ESP Fit Center 9762 is at -7.451011 -1.031978 0.953340 ESP Fit Center 9763 is at -7.627813 -1.411130 0.953340 ESP Fit Center 9764 is at -7.736089 -1.815223 0.953340 ESP Fit Center 9765 is at -7.772550 -2.231978 0.953340 ESP Fit Center 9766 is at -7.736089 -2.648734 0.953340 ESP Fit Center 9767 is at -7.627813 -3.052827 0.953340 ESP Fit Center 9768 is at -7.451011 -3.431978 0.953340 ESP Fit Center 9769 is at -7.502025 -1.206477 0.536585 ESP Fit Center 9770 is at -7.650914 -1.603190 0.536585 ESP Fit Center 9771 is at -7.726574 -2.020112 0.536585 ESP Fit Center 9772 is at -3.719817 -3.967948 3.236700 ESP Fit Center 9773 is at -3.303062 -3.967948 3.200239 ESP Fit Center 9774 is at -3.511440 -3.607027 3.200239 ESP Fit Center 9775 is at -3.928195 -3.607027 3.200239 ESP Fit Center 9776 is at -4.136573 -3.967948 3.200239 ESP Fit Center 9777 is at -3.928195 -4.328869 3.200239 ESP Fit Center 9778 is at -3.511440 -4.328869 3.200239 ESP Fit Center 9779 is at -2.898969 -3.967948 3.091963 ESP Fit Center 9780 is at -3.008942 -3.557524 3.091963 ESP Fit Center 9781 is at -3.309393 -3.257072 3.091963 ESP Fit Center 9782 is at -3.719817 -3.147099 3.091963 ESP Fit Center 9783 is at -4.130242 -3.257072 3.091963 ESP Fit Center 9784 is at -4.430693 -3.557524 3.091963 ESP Fit Center 9785 is at -4.540666 -3.967948 3.091963 ESP Fit Center 9786 is at -4.430693 -4.378372 3.091963 ESP Fit Center 9787 is at -4.130242 -4.678823 3.091963 ESP Fit Center 9788 is at -3.719817 -4.788796 3.091963 ESP Fit Center 9789 is at -3.309393 -4.678823 3.091963 ESP Fit Center 9790 is at -3.008942 -4.378372 3.091963 ESP Fit Center 9791 is at -2.519817 -3.967948 2.915161 ESP Fit Center 9792 is at -2.592186 -3.557524 2.915161 ESP Fit Center 9793 is at -2.800564 -3.196603 2.915161 ESP Fit Center 9794 is at -3.928195 -2.786178 2.915161 ESP Fit Center 9795 is at -4.847449 -4.378372 2.915161 ESP Fit Center 9796 is at -4.639071 -4.739293 2.915161 ESP Fit Center 9797 is at -4.319817 -5.007178 2.915161 ESP Fit Center 9798 is at -3.928195 -5.149717 2.915161 ESP Fit Center 9799 is at -3.511440 -5.149717 2.915161 ESP Fit Center 9800 is at -3.119817 -5.007178 2.915161 ESP Fit Center 9801 is at -2.800564 -4.739293 2.915161 ESP Fit Center 9802 is at -2.592186 -4.378372 2.915161 ESP Fit Center 9803 is at -2.177127 -3.967948 2.675207 ESP Fit Center 9804 is at -2.234334 -3.551735 2.675207 ESP Fit Center 9805 is at -4.609457 -5.228279 2.675207 ESP Fit Center 9806 is at -4.236433 -5.421564 2.675207 ESP Fit Center 9807 is at -3.825094 -5.507042 2.675207 ESP Fit Center 9808 is at -3.405948 -5.478371 2.675207 ESP Fit Center 9809 is at -3.010080 -5.337680 2.675207 ESP Fit Center 9810 is at -2.666849 -5.095401 2.675207 ESP Fit Center 9811 is at -2.401713 -4.769505 2.675207 ESP Fit Center 9812 is at -2.234334 -4.384161 2.675207 ESP Fit Center 9813 is at -1.881311 -3.967948 2.379391 ESP Fit Center 9814 is at -1.930868 -3.543959 2.379391 ESP Fit Center 9815 is at -4.247107 -5.729218 2.379391 ESP Fit Center 9816 is at -3.826717 -5.803344 2.379391 ESP Fit Center 9817 is at -3.400564 -5.778523 2.379391 ESP Fit Center 9818 is at -2.991622 -5.656094 2.379391 ESP Fit Center 9819 is at -2.621937 -5.442657 2.379391 ESP Fit Center 9820 is at -2.311440 -5.149717 2.379391 ESP Fit Center 9821 is at -2.076868 -4.793068 2.379391 ESP Fit Center 9822 is at -1.930868 -4.391937 2.379391 ESP Fit Center 9823 is at -1.641357 -3.967948 2.036700 ESP Fit Center 9824 is at -1.683903 -3.549557 2.036700 ESP Fit Center 9825 is at -3.825090 -6.043741 2.036700 ESP Fit Center 9826 is at -3.405081 -6.022441 2.036700 ESP Fit Center 9827 is at -2.997957 -5.917029 2.036700 ESP Fit Center 9828 is at -2.620386 -5.731822 2.036700 ESP Fit Center 9829 is at -2.287827 -5.474401 2.036700 ESP Fit Center 9830 is at -2.013893 -5.155306 2.036700 ESP Fit Center 9831 is at -1.809800 -4.787601 2.036700 ESP Fit Center 9832 is at -1.683903 -4.386339 2.036700 ESP Fit Center 9833 is at -1.464555 -3.967948 1.657549 ESP Fit Center 9834 is at -1.505311 -3.541137 1.657549 ESP Fit Center 9835 is at -3.612508 -6.220656 1.657549 ESP Fit Center 9836 is at -3.188119 -6.159638 1.657549 ESP Fit Center 9837 is at -2.782948 -6.019406 1.657549 ESP Fit Center 9838 is at -2.411637 -5.805030 1.657549 ESP Fit Center 9839 is at -2.087607 -5.524257 1.657549 ESP Fit Center 9840 is at -1.822570 -5.187235 1.657549 ESP Fit Center 9841 is at -1.626104 -4.806144 1.657549 ESP Fit Center 9842 is at -1.505311 -4.394759 1.657549 ESP Fit Center 9843 is at -1.356279 -3.967948 1.253456 ESP Fit Center 9844 is at -1.394262 -3.545922 1.253456 ESP Fit Center 9845 is at -2.989444 -6.215807 1.253456 ESP Fit Center 9846 is at -2.599811 -6.049269 1.253456 ESP Fit Center 9847 is at -2.246175 -5.815837 1.253456 ESP Fit Center 9848 is at -1.939904 -5.523011 1.253456 ESP Fit Center 9849 is at -1.690841 -5.180205 1.253456 ESP Fit Center 9850 is at -1.506990 -4.798436 1.253456 ESP Fit Center 9851 is at -1.394262 -4.389974 1.253456 ESP Fit Center 9852 is at -1.319817 -3.967948 0.836700 ESP Fit Center 9853 is at -1.356279 -3.551192 0.836700 ESP Fit Center 9854 is at -2.519817 -6.046409 0.836700 ESP Fit Center 9855 is at -2.177127 -5.806454 0.836700 ESP Fit Center 9856 is at -1.881311 -5.510638 0.836700 ESP Fit Center 9857 is at -1.641357 -5.167948 0.836700 ESP Fit Center 9858 is at -1.464555 -4.788796 0.836700 ESP Fit Center 9859 is at -1.356279 -4.384703 0.836700 ESP Fit Center 9860 is at -1.506990 -4.798436 0.419945 ESP Fit Center 9861 is at -1.394262 -4.389974 0.419945 ESP Fit Center 9862 is at -1.359570 -3.947702 -0.846765 ESP Fit Center 9863 is at -2.216880 -5.786208 -0.846765 ESP Fit Center 9864 is at -1.921064 -5.490392 -0.846765 ESP Fit Center 9865 is at -1.681109 -5.147702 -0.846765 ESP Fit Center 9866 is at -1.504308 -4.768550 -0.846765 ESP Fit Center 9867 is at -1.396032 -4.364457 -0.846765 ESP Fit Center 9868 is at -1.396032 -3.947702 -1.263520 ESP Fit Center 9869 is at -1.434015 -3.525676 -1.263520 ESP Fit Center 9870 is at -3.029197 -6.195560 -1.263520 ESP Fit Center 9871 is at -2.639564 -6.029023 -1.263520 ESP Fit Center 9872 is at -2.285928 -5.795591 -1.263520 ESP Fit Center 9873 is at -1.979657 -5.502765 -1.263520 ESP Fit Center 9874 is at -1.730594 -5.159959 -1.263520 ESP Fit Center 9875 is at -1.546743 -4.778190 -1.263520 ESP Fit Center 9876 is at -1.434015 -4.369728 -1.263520 ESP Fit Center 9877 is at -1.504308 -3.947702 -1.667613 ESP Fit Center 9878 is at -1.545064 -3.520890 -1.667613 ESP Fit Center 9879 is at -3.652261 -6.200410 -1.667613 ESP Fit Center 9880 is at -3.227872 -6.139392 -1.667613 ESP Fit Center 9881 is at -2.822701 -5.999160 -1.667613 ESP Fit Center 9882 is at -2.451390 -5.784784 -1.667613 ESP Fit Center 9883 is at -2.127360 -5.504011 -1.667613 ESP Fit Center 9884 is at -1.862323 -5.166989 -1.667613 ESP Fit Center 9885 is at -1.665857 -4.785898 -1.667613 ESP Fit Center 9886 is at -1.545064 -4.374513 -1.667613 ESP Fit Center 9887 is at -1.681109 -3.947702 -2.046765 ESP Fit Center 9888 is at -1.723656 -3.529311 -2.046765 ESP Fit Center 9889 is at -3.864843 -6.023495 -2.046765 ESP Fit Center 9890 is at -3.444834 -6.002195 -2.046765 ESP Fit Center 9891 is at -3.037710 -5.896783 -2.046765 ESP Fit Center 9892 is at -2.660139 -5.711576 -2.046765 ESP Fit Center 9893 is at -2.327580 -5.454155 -2.046765 ESP Fit Center 9894 is at -2.053646 -5.135060 -2.046765 ESP Fit Center 9895 is at -1.849553 -4.767355 -2.046765 ESP Fit Center 9896 is at -1.723656 -4.366093 -2.046765 ESP Fit Center 9897 is at -1.921064 -3.947702 -2.389455 ESP Fit Center 9898 is at -1.970621 -3.523713 -2.389455 ESP Fit Center 9899 is at -4.286860 -5.708972 -2.389455 ESP Fit Center 9900 is at -3.866470 -5.783098 -2.389455 ESP Fit Center 9901 is at -3.440317 -5.758277 -2.389455 ESP Fit Center 9902 is at -3.031375 -5.635848 -2.389455 ESP Fit Center 9903 is at -2.661690 -5.422411 -2.389455 ESP Fit Center 9904 is at -2.351193 -5.129471 -2.389455 ESP Fit Center 9905 is at -2.116621 -4.772822 -2.389455 ESP Fit Center 9906 is at -1.970621 -4.371690 -2.389455 ESP Fit Center 9907 is at -2.216880 -3.947702 -2.685272 ESP Fit Center 9908 is at -2.274087 -3.531489 -2.685272 ESP Fit Center 9909 is at -2.441466 -3.146145 -2.685272 ESP Fit Center 9910 is at -4.649210 -5.208033 -2.685272 ESP Fit Center 9911 is at -4.276186 -5.401318 -2.685272 ESP Fit Center 9912 is at -3.864847 -5.486796 -2.685272 ESP Fit Center 9913 is at -3.445701 -5.458125 -2.685272 ESP Fit Center 9914 is at -3.049833 -5.317434 -2.685272 ESP Fit Center 9915 is at -2.706602 -5.075155 -2.685272 ESP Fit Center 9916 is at -2.441466 -4.749259 -2.685272 ESP Fit Center 9917 is at -2.274087 -4.363915 -2.685272 ESP Fit Center 9918 is at -2.559570 -3.947702 -2.925226 ESP Fit Center 9919 is at -2.631939 -3.537278 -2.925226 ESP Fit Center 9920 is at -2.840317 -3.176357 -2.925226 ESP Fit Center 9921 is at -3.159570 -2.908471 -2.925226 ESP Fit Center 9922 is at -3.967948 -2.765932 -2.925226 ESP Fit Center 9923 is at -4.359570 -2.908471 -2.925226 ESP Fit Center 9924 is at -4.678824 -3.176357 -2.925226 ESP Fit Center 9925 is at -4.887202 -3.537278 -2.925226 ESP Fit Center 9926 is at -4.959570 -3.947702 -2.925226 ESP Fit Center 9927 is at -4.887202 -4.358126 -2.925226 ESP Fit Center 9928 is at -4.678824 -4.719047 -2.925226 ESP Fit Center 9929 is at -4.359570 -4.986932 -2.925226 ESP Fit Center 9930 is at -3.967948 -5.129471 -2.925226 ESP Fit Center 9931 is at -3.551193 -5.129471 -2.925226 ESP Fit Center 9932 is at -3.159570 -4.986932 -2.925226 ESP Fit Center 9933 is at -2.840317 -4.719047 -2.925226 ESP Fit Center 9934 is at -2.631939 -4.358126 -2.925226 ESP Fit Center 9935 is at -2.938722 -3.947702 -3.102027 ESP Fit Center 9936 is at -3.048695 -3.537278 -3.102027 ESP Fit Center 9937 is at -3.349146 -3.236826 -3.102027 ESP Fit Center 9938 is at -3.759570 -3.126853 -3.102027 ESP Fit Center 9939 is at -4.169995 -3.236826 -3.102027 ESP Fit Center 9940 is at -4.470446 -3.537278 -3.102027 ESP Fit Center 9941 is at -4.580419 -3.947702 -3.102027 ESP Fit Center 9942 is at -4.470446 -4.358126 -3.102027 ESP Fit Center 9943 is at -4.169995 -4.658577 -3.102027 ESP Fit Center 9944 is at -3.759570 -4.768550 -3.102027 ESP Fit Center 9945 is at -3.349146 -4.658577 -3.102027 ESP Fit Center 9946 is at -3.048695 -4.358126 -3.102027 ESP Fit Center 9947 is at -3.342815 -3.947702 -3.210303 ESP Fit Center 9948 is at -3.551193 -3.586781 -3.210303 ESP Fit Center 9949 is at -3.967948 -3.586781 -3.210303 ESP Fit Center 9950 is at -4.176326 -3.947702 -3.210303 ESP Fit Center 9951 is at -3.967948 -4.308623 -3.210303 ESP Fit Center 9952 is at -3.551193 -4.308623 -3.210303 ESP Fit Center 9953 is at -3.759570 -3.947702 -3.246765 Entering OneElI... OneElI was handed 2147263601 working-precision words. Calculate electrostatic properties NBasis = 362 MinDer = 0 MaxDer = 0 NGrid = 9953 NMatD = 1 Requested accuracy = 0.1000D-05 PrtBox: NBox= 1 Levels= 1 BoxLen= 22.46 SMaxX= 22.46 Shift= 10.231852 7.498335 2.287116 Box 1 Number 0 centers from 1 to 120: ShPair: Thresh= 1.00D-06 NBox= 1 BxSize= 2.25D+01 RnKept= 1.29D+01 NSMCal= 7260 NSMKep= 2823 PrmmSu-InSpLW: IPartL= 0 NPrtUS= 12 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 11 NThAct= 12. PrsmSu: NPrtUS= 12 ThrOK=T IAlg=1 NPAlg=1 LenDen= 0 ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 11. Prism: IPart= 0 DynPar=F LinDyn=F Incr= 512. PRISM was handed 178694626 working-precision words and 2823 shell-pairs PRISM was handed 178694626 working-precision words and 2823 shell-pairs PRISM was handed 178694626 working-precision words and 2823 shell-pairs PRISM was handed 178694626 working-precision words and 2823 shell-pairs PRISM was handed 178694626 working-precision words and 2823 shell-pairs PRISM was handed 178694626 working-precision words and 2823 shell-pairs PRISM was handed 178694626 working-precision words and 2823 shell-pairs PRISM was handed 178694626 working-precision words and 2823 shell-pairs PRISM was handed 178694626 working-precision words and 2823 shell-pairs PRISM was handed 178694626 working-precision words and 2823 shell-pairs PRISM was handed 178694626 working-precision words and 2823 shell-pairs PRISM was handed 178694626 working-precision words and 2823 shell-pairs IPart= 11 NShTot= 2139895 NBatch= 2141 AvBLen= 999.5 PrsmSu-ThDecC: IPartSL= 11 0 NPrtUSL= 12 1 IThBeg= 0 IThEnd= 11 CPU= -1 GPU= -1 NThAct= 12. IPart= 10 NShTot= 2189660 NBatch= 2192 AvBLen= 998.9 PrsmSu-ThDecC: IPartSL= 10 0 NPrtUSL= 12 1 IThBeg= 0 IThEnd= 11 CPU= -1 GPU= -1 NThAct= 11. IPart= 7 NShTot= 2299143 NBatch= 2347 AvBLen= 979.6 PrsmSu-ThDecC: IPartSL= 7 0 NPrtUSL= 12 1 IThBeg= 0 IThEnd= 11 CPU= -1 GPU= -1 NThAct= 10. IPart= 9 NShTot= 2249378 NBatch= 2290 AvBLen= 982.3 PrsmSu-ThDecC: IPartSL= 9 0 NPrtUSL= 12 1 IThBeg= 0 IThEnd= 11 CPU= -1 GPU= -1 NThAct= 9. IPart= 8 NShTot= 2269284 NBatch= 2305 AvBLen= 984.5 PrsmSu-ThDecC: IPartSL= 8 0 NPrtUSL= 12 1 IThBeg= 0 IThEnd= 11 CPU= -1 GPU= -1 NThAct= 8. IPart= 6 NShTot= 2338955 NBatch= 2391 AvBLen= 978.2 PrsmSu-ThDecC: IPartSL= 6 0 NPrtUSL= 12 1 IThBeg= 0 IThEnd= 11 CPU= -1 GPU= -1 NThAct= 7. IPart= 5 NShTot= 2388720 NBatch= 2437 AvBLen= 980.2 PrsmSu-ThDecC: IPartSL= 5 0 NPrtUSL= 12 1 IThBeg= 0 IThEnd= 11 CPU= -1 GPU= -1 NThAct= 6. IPart= 4 NShTot= 2398673 NBatch= 2444 AvBLen= 981.5 PrsmSu-ThDecC: IPartSL= 4 0 NPrtUSL= 12 1 IThBeg= 0 IThEnd= 11 CPU= -1 GPU= -1 NThAct= 5. IPart= 2 NShTot= 2438485 NBatch= 2504 AvBLen= 973.8 PrsmSu-ThDecC: IPartSL= 2 0 NPrtUSL= 12 1 IThBeg= 0 IThEnd= 11 CPU= -1 GPU= -1 NThAct= 4. IPart= 3 NShTot= 2418579 NBatch= 2476 AvBLen= 976.8 PrsmSu-ThDecC: IPartSL= 3 0 NPrtUSL= 12 1 IThBeg= 0 IThEnd= 11 CPU= -1 GPU= -1 NThAct= 3. IPart= 0 NShTot= 2498203 NBatch= 2574 AvBLen= 970.6 PrsmSu-ThDecC: IPartSL= 0 0 NPrtUSL= 12 1 IThBeg= 0 IThEnd= 11 CPU= -1 GPU= -1 NThAct= 2. IPart= 1 NShTot= 2468344 NBatch= 2543 AvBLen= 970.6 PrsmSu-ThDecC: IPartSL= 1 0 NPrtUSL= 12 1 IThBeg= 0 IThEnd= 11 CPU= -1 GPU= -1 NThAct= 1. PrSmSu: NxtVal= 6145. 9915 points will be used for fitting atomic charges Fitting point charges to electrostatic potential Charges from ESP fit, RMS= 0.00187 RRMS= 0.08118: ESP charges: 1 1 C 0.701089 2 C -0.495369 3 O -0.701204 4 N -0.791658 5 C 0.220953 6 C -0.253730 7 N -0.312493 8 C 0.929238 9 H -0.063653 10 H 0.133393 11 H 0.107981 12 H 0.137583 13 H 0.414317 14 C 0.580227 15 O -0.634803 16 N -0.257201 17 H 0.256058 18 O -0.444221 19 H 0.213244 20 C -0.434224 21 C 0.609977 22 C -0.522392 23 C 0.658959 24 C 0.048887 25 H 0.226964 26 C -0.523613 27 O -0.610354 28 H 0.146331 29 H 0.239678 30 C 0.306253 31 C 0.268573 32 H 0.029250 33 H 0.018384 34 N -1.014584 35 H 0.039567 36 H 0.036663 37 H 0.367080 38 H 0.368851 Sum of ESP charges = -0.00000 ESP charges with hydrogens summed into heavy atoms: 1 1 C 0.637437 2 C -0.116412 3 O -0.286888 4 N -0.791658 5 C 0.220953 6 C 0.002328 7 N -0.312493 8 C 0.929238 14 C 0.580227 15 O -0.634803 16 N -0.043957 18 O -0.444221 20 C -0.434224 21 C 0.609977 22 C -0.295428 23 C 0.658959 24 C 0.195218 26 C -0.283935 27 O -0.610354 30 C 0.353887 31 C 0.344803 34 N -0.278653 Charge= -0.00000 Dipole= 0.9961 6.6286 -1.0577 Tot= 6.7860 ----------------------------------------------------------------- Electrostatic Properties (Atomic Units) ----------------------------------------------------------------- Center Electric -------- Electric Field -------- Potential X Y Z ----------------------------------------------------------------- 1 Atom -14.597863 2 Atom -14.700152 3 Atom -22.305754 4 Atom -18.349787 5 Atom -14.628733 6 Atom -14.634323 7 Atom -18.257842 8 Atom -14.572760 9 Atom -1.107953 10 Atom -1.081247 11 Atom -1.084137 12 Atom -1.087995 13 Atom -0.981123 14 Atom -14.589972 15 Atom -22.375363 16 Atom -18.273839 17 Atom -1.035373 18 Atom -22.235911 19 Atom -0.983581 20 Atom -14.636942 21 Atom -14.628543 22 Atom -14.727226 23 Atom -14.624178 24 Atom -14.718403 25 Atom -1.090825 26 Atom -14.720475 27 Atom -22.270548 28 Atom -1.091344 29 Atom -1.096358 30 Atom -14.656672 31 Atom -14.687948 32 Atom -1.096545 33 Atom -1.096398 34 Atom -18.343675 35 Atom -1.111544 36 Atom -1.111506 37 Atom -1.049817 38 Atom -1.049848 39 Fit 0.034415 40 Fit 0.002939 41 Fit 0.011787 42 Fit 0.018393 43 Fit 0.017994 44 Fit 0.019285 45 Fit 0.019760 46 Fit 0.020092 47 Fit 0.021098 48 Fit 0.020190 49 Fit 0.020677 50 Fit 0.022162 51 Fit 0.024787 52 Fit 0.029097 53 Fit 0.036252 54 Fit 0.020871 55 Fit 0.021042 56 Fit 0.022434 57 Fit 0.021396 58 Fit 0.022255 59 Fit 0.022242 60 Fit 0.024131 61 Fit 0.031844 62 Fit 0.025593 63 Fit 0.028124 64 Fit 0.029786 65 Fit -0.045927 66 Fit -0.037572 67 Fit -0.039607 68 Fit -0.045386 69 Fit -0.051120 70 Fit -0.051712 71 Fit -0.044032 72 Fit -0.025908 73 Fit -0.027534 74 Fit -0.032251 75 Fit -0.037008 76 Fit -0.041715 77 Fit -0.047232 78 Fit -0.053232 79 Fit -0.057786 80 Fit -0.057555 81 Fit -0.051006 82 Fit -0.040450 83 Fit -0.030564 84 Fit -0.010547 85 Fit -0.012905 86 Fit -0.018716 87 Fit -0.024337 88 Fit -0.028260 89 Fit -0.031566 90 Fit -0.035928 91 Fit -0.041759 92 Fit -0.048610 93 Fit -0.056141 94 Fit -0.062679 95 Fit -0.064817 96 Fit -0.060659 97 Fit -0.051035 98 Fit -0.038192 99 Fit -0.024957 100 Fit -0.014702 101 Fit -0.001705 102 Fit -0.009423 103 Fit -0.014655 104 Fit -0.016827 105 Fit -0.018072 106 Fit -0.021023 107 Fit -0.026252 108 Fit -0.033114 109 Fit -0.040321 110 Fit -0.048330 111 Fit -0.058332 112 Fit -0.067977 113 Fit -0.072823 114 Fit -0.070896 115 Fit -0.063055 116 Fit -0.051022 117 Fit -0.036368 118 Fit -0.020591 119 Fit -0.000772 120 Fit -0.046031 121 Fit -0.062332 122 Fit -0.077509 123 Fit -0.084047 124 Fit -0.081218 125 Fit -0.071816 126 Fit -0.058275 127 Fit -0.041937 128 Fit -0.023531 129 Fit -0.094794 130 Fit -0.082501 131 Fit -0.067115 132 Fit -0.049640 133 Fit -0.030123 134 Fit -0.086809 135 Fit -0.067366 136 Fit -0.047002 137 Fit -0.024714 138 Fit -0.093919 139 Fit -0.070646 140 Fit -0.048029 141 Fit -0.077543 142 Fit -0.053002 143 Fit -0.028357 144 Fit -0.067152 145 Fit -0.041426 146 Fit -0.051127 147 Fit -0.026708 148 Fit -0.040481 149 Fit -0.017725 150 Fit -0.018705 151 Fit -0.017296 152 Fit -0.009423 153 Fit -0.009260 154 Fit -0.017576 155 Fit -0.026688 156 Fit -0.026810 157 Fit -0.004163 158 Fit 0.000872 159 Fit -0.014107 160 Fit -0.024438 161 Fit -0.033279 162 Fit -0.037421 163 Fit -0.034861 164 Fit -0.025321 165 Fit -0.013421 166 Fit -0.024497 167 Fit -0.035442 168 Fit -0.043301 169 Fit -0.046776 170 Fit -0.045175 171 Fit -0.008632 172 Fit -0.021702 173 Fit -0.035033 174 Fit -0.045589 175 Fit -0.052664 176 Fit -0.056667 177 Fit -0.057658 178 Fit -0.008404 179 Fit -0.026480 180 Fit -0.041263 181 Fit -0.052162 182 Fit -0.059954 183 Fit -0.066058 184 Fit -0.071741 185 Fit -0.025933 186 Fit -0.042760 187 Fit -0.054903 188 Fit -0.063996 189 Fit -0.072165 190 Fit -0.017949 191 Fit -0.038384 192 Fit -0.052745 193 Fit -0.063373 194 Fit -0.072602 195 Fit -0.083740 196 Fit -0.026173 197 Fit -0.044304 198 Fit -0.057250 199 Fit -0.067328 200 Fit -0.077208 201 Fit -0.019384 202 Fit -0.039138 203 Fit -0.053223 204 Fit -0.063834 205 Fit -0.073398 206 Fit -0.085612 207 Fit -0.006660 208 Fit -0.027836 209 Fit -0.043823 210 Fit -0.055636 211 Fit -0.064874 212 Fit -0.073984 213 Fit -0.012015 214 Fit -0.028567 215 Fit -0.042427 216 Fit -0.052910 217 Fit -0.060860 218 Fit -0.068073 219 Fit -0.011443 220 Fit -0.023757 221 Fit -0.036178 222 Fit -0.046116 223 Fit -0.053044 224 Fit -0.057604 225 Fit -0.059993 226 Fit 0.017419 227 Fit -0.014852 228 Fit -0.025523 229 Fit -0.035746 230 Fit -0.043010 231 Fit -0.046217 232 Fit -0.044484 233 Fit 0.006001 234 Fit 0.005873 235 Fit -0.014438 236 Fit -0.024358 237 Fit -0.032472 238 Fit -0.035776 239 Fit -0.032049 240 Fit -0.012100 241 Fit -0.005240 242 Fit -0.007426 243 Fit -0.016390 244 Fit -0.024809 245 Fit -0.023361 246 Fit -0.015661 247 Fit 0.008366 248 Fit 0.005243 249 Fit 0.006176 250 Fit 0.009088 251 Fit 0.013162 252 Fit 0.012249 253 Fit 0.007713 254 Fit 0.006103 255 Fit 0.005537 256 Fit 0.007956 257 Fit 0.014391 258 Fit 0.019314 259 Fit 0.020182 260 Fit 0.013004 261 Fit 0.008623 262 Fit 0.005530 263 Fit 0.007918 264 Fit 0.025412 265 Fit 0.027845 266 Fit 0.012880 267 Fit 0.010988 268 Fit 0.011911 269 Fit 0.025352 270 Fit 0.020444 271 Fit 0.010011 272 Fit 0.008641 273 Fit 0.010266 274 Fit 0.015856 275 Fit 0.020552 276 Fit 0.021857 277 Fit 0.017052 278 Fit 0.014767 279 Fit 0.010133 280 Fit 0.009857 281 Fit 0.011733 282 Fit 0.015417 283 Fit 0.015305 284 Fit 0.012335 285 Fit 0.011790 286 Fit 0.006714 287 Fit 0.009362 288 Fit 0.011543 289 Fit 0.007968 290 Fit 0.004899 291 Fit 0.004286 292 Fit 0.004525 293 Fit 0.013028 294 Fit 0.018045 295 Fit 0.017927 296 Fit 0.014241 297 Fit 0.009320 298 Fit 0.005544 299 Fit 0.002549 300 Fit 0.004610 301 Fit 0.019222 302 Fit 0.026011 303 Fit 0.027160 304 Fit 0.025085 305 Fit 0.020534 306 Fit 0.014516 307 Fit 0.021016 308 Fit 0.013196 309 Fit 0.018018 310 Fit 0.024911 311 Fit 0.016626 312 Fit 0.036439 313 Fit 0.038485 314 Fit 0.036818 315 Fit 0.032460 316 Fit 0.026197 317 Fit 0.019054 318 Fit 0.013120 319 Fit 0.027547 320 Fit 0.029117 321 Fit 0.026333 322 Fit 0.020786 323 Fit 0.014691 324 Fit 0.010770 325 Fit 0.014161 326 Fit 0.021165 327 Fit 0.020605 328 Fit 0.015190 329 Fit 0.012128 330 Fit 0.013560 331 Fit 0.016535 332 Fit 0.016122 333 Fit -0.014171 334 Fit -0.020633 335 Fit -0.008630 336 Fit -0.004842 337 Fit -0.007096 338 Fit -0.015042 339 Fit -0.024784 340 Fit -0.009391 341 Fit 0.001548 342 Fit 0.001268 343 Fit -0.002673 344 Fit -0.025029 345 Fit 0.016779 346 Fit 0.035142 347 Fit 0.025360 348 Fit 0.021578 349 Fit 0.013788 350 Fit 0.012738 351 Fit 0.017232 352 Fit 0.013561 353 Fit 0.010347 354 Fit 0.008064 355 Fit 0.010084 356 Fit 0.011410 357 Fit -0.017407 358 Fit -0.025562 359 Fit -0.013763 360 Fit -0.007272 361 Fit -0.013700 362 Fit -0.024138 363 Fit -0.030204 364 Fit -0.038148 365 Fit 0.001889 366 Fit -0.033501 367 Fit -0.041569 368 Fit -0.046773 369 Fit -0.045875 370 Fit -0.050586 371 Fit -0.065530 372 Fit -0.060216 373 Fit 0.016284 374 Fit -0.040336 375 Fit -0.008334 376 Fit 0.003598 377 Fit 0.010657 378 Fit 0.010307 379 Fit 0.002960 380 Fit -0.020133 381 Fit -0.029266 382 Fit -0.036449 383 Fit -0.025255 384 Fit -0.006964 385 Fit 0.002820 386 Fit 0.003394 387 Fit -0.005788 388 Fit -0.016482 389 Fit -0.018382 390 Fit -0.005559 391 Fit 0.038619 392 Fit -0.042344 393 Fit -0.023817 394 Fit -0.006389 395 Fit 0.009836 396 Fit 0.023503 397 Fit 0.033104 398 Fit 0.030164 399 Fit 0.033074 400 Fit 0.034719 401 Fit -0.041322 402 Fit -0.029837 403 Fit -0.016695 404 Fit -0.003918 405 Fit 0.007800 406 Fit 0.017733 407 Fit 0.025221 408 Fit 0.025142 409 Fit 0.027983 410 Fit 0.029487 411 Fit 0.030546 412 Fit -0.001645 413 Fit -0.014763 414 Fit -0.022206 415 Fit -0.020575 416 Fit -0.013231 417 Fit -0.003868 418 Fit 0.005524 419 Fit 0.013872 420 Fit 0.020497 421 Fit 0.021944 422 Fit 0.024811 423 Fit 0.026460 424 Fit 0.027631 425 Fit 0.028626 426 Fit 0.028411 427 Fit 0.025622 428 Fit 0.020339 429 Fit 0.014297 430 Fit 0.007897 431 Fit 0.000187 432 Fit -0.006086 433 Fit -0.006977 434 Fit -0.002706 435 Fit 0.004111 436 Fit 0.011264 437 Fit 0.017419 438 Fit 0.019647 439 Fit 0.022550 440 Fit 0.023991 441 Fit 0.024155 442 Fit 0.022320 443 Fit 0.018104 444 Fit 0.012502 445 Fit 0.006686 446 Fit 0.003158 447 Fit 0.004406 448 Fit 0.009284 449 Fit 0.015013 450 Fit 0.017727 451 Fit 0.020273 452 Fit 0.018945 453 Fit 0.014142 454 Fit 0.010442 455 Fit 0.012778 456 Fit 0.015916 457 Fit 0.019014 458 Fit 0.022771 459 Fit 0.020567 460 Fit 0.019298 461 Fit 0.026519 462 Fit 0.025313 463 Fit 0.026182 464 Fit 0.023558 465 Fit 0.021460 466 Fit 0.020103 467 Fit 0.035795 468 Fit 0.029856 469 Fit 0.028634 470 Fit 0.025999 471 Fit 0.023814 472 Fit 0.021972 473 Fit 0.020809 474 Fit 0.038599 475 Fit 0.032334 476 Fit 0.030081 477 Fit 0.027647 478 Fit 0.025560 479 Fit 0.023685 480 Fit 0.022153 481 Fit 0.021420 482 Fit 0.047773 483 Fit 0.038473 484 Fit 0.033335 485 Fit 0.030632 486 Fit 0.028416 487 Fit 0.026437 488 Fit 0.024599 489 Fit 0.023008 490 Fit 0.022019 491 Fit 0.044119 492 Fit 0.037494 493 Fit 0.033426 494 Fit 0.030432 495 Fit 0.028399 496 Fit 0.026502 497 Fit 0.024702 498 Fit 0.023153 499 Fit 0.022284 500 Fit 0.047224 501 Fit 0.040664 502 Fit 0.036028 503 Fit 0.032827 504 Fit 0.029637 505 Fit 0.027709 506 Fit 0.025833 507 Fit 0.024070 508 Fit 0.022759 509 Fit 0.041399 510 Fit 0.037555 511 Fit 0.034307 512 Fit 0.031747 513 Fit 0.028444 514 Fit 0.026580 515 Fit 0.024740 516 Fit 0.023230 517 Fit 0.038189 518 Fit 0.034757 519 Fit 0.032383 520 Fit 0.030331 521 Fit 0.027131 522 Fit 0.025269 523 Fit 0.023697 524 Fit 0.033586 525 Fit 0.030850 526 Fit 0.028944 527 Fit 0.026151 528 Fit 0.024474 529 Fit 0.028242 530 Fit 0.026342 531 Fit 0.027013 532 Fit 0.032121 533 Fit 0.041381 534 Fit 0.023200 535 Fit 0.025064 536 Fit 0.028212 537 Fit 0.033066 538 Fit 0.041020 539 Fit 0.022361 540 Fit 0.023254 541 Fit 0.025097 542 Fit 0.027765 543 Fit 0.031439 544 Fit 0.036694 545 Fit 0.044878 546 Fit 0.022363 547 Fit 0.022782 548 Fit 0.024168 549 Fit 0.026203 550 Fit 0.028827 551 Fit 0.032154 552 Fit 0.036474 553 Fit 0.042205 554 Fit 0.022694 555 Fit 0.022887 556 Fit 0.024083 557 Fit 0.025922 558 Fit 0.028234 559 Fit 0.030976 560 Fit 0.034149 561 Fit 0.037623 562 Fit 0.040762 563 Fit 0.042555 564 Fit 0.023530 565 Fit 0.023365 566 Fit 0.024304 567 Fit 0.025986 568 Fit 0.028129 569 Fit 0.030524 570 Fit 0.032939 571 Fit 0.034926 572 Fit 0.035906 573 Fit 0.035874 574 Fit 0.035481 575 Fit 0.035805 576 Fit 0.025088 577 Fit 0.024492 578 Fit 0.024848 579 Fit 0.026321 580 Fit 0.028360 581 Fit 0.030417 582 Fit 0.031880 583 Fit 0.032278 584 Fit 0.031860 585 Fit 0.031275 586 Fit 0.030231 587 Fit 0.028012 588 Fit 0.025646 589 Fit 0.025973 590 Fit 0.026948 591 Fit 0.028902 592 Fit 0.029738 593 Fit 0.028950 594 Fit 0.027191 595 Fit 0.027716 596 Fit 0.013835 597 Fit 0.013361 598 Fit 0.016946 599 Fit 0.017940 600 Fit 0.014975 601 Fit 0.009336 602 Fit 0.008750 603 Fit 0.013490 604 Fit 0.016605 605 Fit 0.018896 606 Fit 0.020558 607 Fit 0.021289 608 Fit 0.020364 609 Fit 0.016952 610 Fit 0.010820 611 Fit 0.003384 612 Fit -0.000726 613 Fit 0.002551 614 Fit 0.008799 615 Fit 0.014237 616 Fit 0.016542 617 Fit 0.018443 618 Fit 0.020228 619 Fit 0.021927 620 Fit 0.023426 621 Fit 0.024404 622 Fit 0.024235 623 Fit 0.022140 624 Fit 0.017562 625 Fit 0.010222 626 Fit 0.000378 627 Fit -0.010124 628 Fit -0.013931 629 Fit -0.006309 630 Fit 0.004047 631 Fit 0.010655 632 Fit 0.015790 633 Fit 0.016968 634 Fit 0.018168 635 Fit 0.019560 636 Fit 0.021156 637 Fit 0.022946 638 Fit 0.024912 639 Fit 0.026938 640 Fit 0.028624 641 Fit 0.029120 642 Fit 0.027555 643 Fit 0.023521 644 Fit 0.016350 645 Fit 0.006409 646 Fit 0.009612 647 Fit 0.013955 648 Fit 0.018465 649 Fit 0.018522 650 Fit 0.019235 651 Fit 0.020429 652 Fit 0.022037 653 Fit 0.024100 654 Fit 0.026724 655 Fit 0.030015 656 Fit 0.033857 657 Fit 0.037409 658 Fit 0.019926 659 Fit 0.020537 660 Fit 0.021885 661 Fit 0.024001 662 Fit 0.027129 663 Fit 0.031734 664 Fit 0.038574 665 Fit 0.025715 666 Fit 0.030227 667 Fit 0.037971 668 Fit 0.001367 669 Fit -0.007792 670 Fit 0.015293 671 Fit 0.013657 672 Fit 0.004845 673 Fit -0.000226 674 Fit 0.010625 675 Fit 0.025598 676 Fit 0.025733 677 Fit 0.022044 678 Fit 0.013726 679 Fit -0.013075 680 Fit 0.003138 681 Fit 0.014580 682 Fit 0.021922 683 Fit 0.033165 684 Fit 0.034210 685 Fit 0.032865 686 Fit 0.028764 687 Fit 0.021259 688 Fit -0.014092 689 Fit 0.002680 690 Fit 0.015031 691 Fit 0.023859 692 Fit 0.029776 693 Fit 0.038523 694 Fit 0.040211 695 Fit 0.040345 696 Fit 0.038894 697 Fit -0.020172 698 Fit -0.001711 699 Fit 0.012093 700 Fit 0.022373 701 Fit 0.029893 702 Fit 0.035161 703 Fit 0.041991 704 Fit 0.044286 705 Fit 0.045567 706 Fit 0.046357 707 Fit -0.014931 708 Fit 0.002688 709 Fit 0.015865 710 Fit 0.025739 711 Fit 0.033065 712 Fit 0.038356 713 Fit 0.043754 714 Fit 0.046733 715 Fit 0.049172 716 Fit -0.018230 717 Fit 0.000907 718 Fit 0.015168 719 Fit 0.025831 720 Fit 0.033767 721 Fit 0.039584 722 Fit 0.043917 723 Fit 0.047735 724 Fit 0.051445 725 Fit -0.008211 726 Fit 0.009243 727 Fit 0.022244 728 Fit 0.031843 729 Fit 0.038848 730 Fit 0.042576 731 Fit 0.047292 732 Fit -0.000706 733 Fit 0.015362 734 Fit 0.027479 735 Fit 0.036283 736 Fit 0.039925 737 Fit 0.045713 738 Fit 0.005818 739 Fit 0.020177 740 Fit 0.031738 741 Fit 0.036555 742 Fit 0.025034 743 Fit 0.009061 744 Fit 0.008215 745 Fit 0.013623 746 Fit 0.014258 747 Fit 0.008564 748 Fit 0.003373 749 Fit 0.002113 750 Fit 0.008234 751 Fit 0.012616 752 Fit 0.020191 753 Fit 0.019472 754 Fit -0.002108 755 Fit -0.007775 756 Fit 0.011692 757 Fit 0.025085 758 Fit -0.003605 759 Fit 0.012815 760 Fit 0.016644 761 Fit 0.021694 762 Fit 0.020746 763 Fit 0.014316 764 Fit 0.003157 765 Fit -0.002030 766 Fit 0.010942 767 Fit 0.016004 768 Fit 0.016060 769 Fit 0.010270 770 Fit 0.004399 771 Fit 0.003534 772 Fit 0.010875 773 Fit -0.064861 774 Fit -0.075181 775 Fit -0.062558 776 Fit -0.056979 777 Fit -0.068223 778 Fit -0.074349 779 Fit -0.088251 780 Fit -0.064624 781 Fit -0.072059 782 Fit -0.076338 783 Fit -0.079770 784 Fit -0.084091 785 Fit -0.069086 786 Fit -0.074667 787 Fit -0.077742 788 Fit -0.079683 789 Fit -0.081856 790 Fit -0.085698 791 Fit -0.092868 792 Fit -0.074710 793 Fit -0.078002 794 Fit -0.079852 795 Fit -0.080730 796 Fit -0.081305 797 Fit -0.082384 798 Fit -0.084863 799 Fit -0.090032 800 Fit -0.080618 801 Fit -0.081687 802 Fit -0.082266 803 Fit -0.082206 804 Fit -0.081869 805 Fit -0.081835 806 Fit -0.082729 807 Fit -0.085273 808 Fit -0.090776 809 Fit -0.084494 810 Fit -0.084124 811 Fit -0.083845 812 Fit -0.083160 813 Fit -0.082213 814 Fit -0.081407 815 Fit -0.081178 816 Fit -0.081922 817 Fit -0.084102 818 Fit -0.088704 819 Fit -0.087945 820 Fit -0.085670 821 Fit -0.084888 822 Fit -0.084080 823 Fit -0.082899 824 Fit -0.081545 825 Fit -0.080392 826 Fit -0.079786 827 Fit -0.079970 828 Fit -0.081128 829 Fit -0.083656 830 Fit -0.088722 831 Fit -0.087142 832 Fit -0.085093 833 Fit -0.084327 834 Fit -0.083443 835 Fit -0.082129 836 Fit -0.080584 837 Fit -0.079156 838 Fit -0.078137 839 Fit -0.077661 840 Fit -0.077678 841 Fit -0.078030 842 Fit -0.078568 843 Fit -0.065119 844 Fit -0.082707 845 Fit -0.082468 846 Fit -0.082004 847 Fit -0.080950 848 Fit -0.079464 849 Fit -0.077884 850 Fit -0.076497 851 Fit -0.075402 852 Fit -0.074431 853 Fit -0.073115 854 Fit -0.070606 855 Fit -0.057570 856 Fit -0.077820 857 Fit -0.078924 858 Fit -0.079086 859 Fit -0.078299 860 Fit -0.076888 861 Fit -0.075255 862 Fit -0.073630 863 Fit -0.071907 864 Fit -0.069539 865 Fit -0.065427 866 Fit -0.053644 867 Fit -0.065451 868 Fit -0.071121 869 Fit -0.074066 870 Fit -0.075139 871 Fit -0.074806 872 Fit -0.073577 873 Fit -0.071861 874 Fit -0.069738 875 Fit -0.066784 876 Fit -0.061984 877 Fit -0.051652 878 Fit -0.038520 879 Fit -0.055478 880 Fit -0.064506 881 Fit -0.069005 882 Fit -0.070493 883 Fit -0.069978 884 Fit -0.068154 885 Fit -0.065108 886 Fit -0.060092 887 Fit -0.050482 888 Fit -0.038871 889 Fit -0.027244 890 Fit 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0.008842 9906 Fit 0.010146 9907 Fit 0.012873 9908 Fit 0.015165 9909 Fit 0.017763 9910 Fit -0.000154 9911 Fit 0.001356 9912 Fit 0.003237 9913 Fit 0.005139 9914 Fit 0.006856 9915 Fit 0.008332 9916 Fit 0.009667 9917 Fit 0.011088 9918 Fit 0.013315 9919 Fit 0.015308 9920 Fit 0.017180 9921 Fit 0.018285 9922 Fit 0.016966 9923 Fit 0.015013 9924 Fit 0.012370 9925 Fit 0.009198 9926 Fit 0.006168 9927 Fit 0.004079 9928 Fit 0.003335 9929 Fit 0.003827 9930 Fit 0.005133 9931 Fit 0.006779 9932 Fit 0.008434 9933 Fit 0.009991 9934 Fit 0.011554 9935 Fit 0.013294 9936 Fit 0.015045 9937 Fit 0.016033 9938 Fit 0.015629 9939 Fit 0.013891 9940 Fit 0.011265 9941 Fit 0.008580 9942 Fit 0.006951 9943 Fit 0.006888 9944 Fit 0.008017 9945 Fit 0.009666 9946 Fit 0.011442 9947 Fit 0.012808 9948 Fit 0.013978 9949 Fit 0.012875 9950 Fit 0.010462 9951 Fit 0.009538 9952 Fit 0.010806 9953 Fit 0.011865 ----------------------------------------------------------------- Leave Link 602 at Wed May 1 02:18:33 2024, MaxMem= 2147483648 cpu: 5.8 elap: 0.5 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.039074437 -0.015914185 -0.009471788 2 6 -0.007044027 0.012105503 -0.004031116 3 8 0.001398809 -0.023483770 0.034434823 4 7 0.007059887 -0.013006445 0.004369177 5 6 -0.009646247 -0.004724151 0.002661068 6 6 0.024217637 0.029543342 -0.017552441 7 7 -0.031839216 -0.009314285 -0.005309452 8 6 0.067082774 0.041378236 -0.019577512 9 1 -0.002289477 -0.002078654 -0.004708146 10 1 -0.011218606 0.007485031 -0.003478271 11 1 0.009482040 -0.006633096 -0.006561481 12 1 0.006736558 0.003843372 0.009463103 13 1 -0.046413943 0.028773499 -0.009263406 14 6 -0.005343568 0.025072285 -0.011379820 15 8 -0.089487229 -0.025576968 0.021321178 16 7 -0.005893894 -0.075889949 0.037718571 17 1 0.003979546 -0.007932588 0.002785477 18 8 0.029251114 -0.018815525 0.007355714 19 1 0.012525170 0.022020815 -0.011612137 20 6 0.020571412 -0.015362793 0.006465405 21 6 0.012727548 0.055783291 -0.028877298 22 6 -0.040030476 0.005402445 -0.000058926 23 6 -0.034949741 0.024133028 -0.009774397 24 6 0.025826187 -0.029887891 0.013315872 25 1 0.001311232 -0.012872635 0.006292774 26 6 0.041245217 0.040031254 -0.022698852 27 8 -0.000291378 -0.052675019 0.026272567 28 1 -0.011689957 -0.006304973 0.003881963 29 1 -0.007256039 0.014318183 -0.006634319 30 6 -0.002768795 0.001515883 -0.000902561 31 6 0.008270112 -0.006470926 0.002930318 32 1 -0.002648730 0.009164777 0.003592420 33 1 -0.003430004 0.002958520 -0.008964770 34 7 0.009963450 -0.005022197 0.001011319 35 1 0.004136832 -0.006550289 -0.010181958 36 1 0.005580997 0.003859852 0.010801051 37 1 -0.007846177 0.016115462 0.019207943 38 1 -0.010353457 -0.004988441 -0.022842092 ------------------------------------------------------------------- Cartesian Forces: Max 0.089487229 RMS 0.022308196 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.095331529 RMS 0.013931806 Search for a local minimum. Step number 1 out of a maximum of 211 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00312 0.00835 0.00854 0.00862 Eigenvalues --- 0.01239 0.01260 0.01293 0.01370 0.01501 Eigenvalues --- 0.01542 0.01675 0.01734 0.01758 0.01845 Eigenvalues --- 0.01917 0.01984 0.02073 0.02113 0.02121 Eigenvalues --- 0.02218 0.02273 0.02354 0.02538 0.02557 Eigenvalues --- 0.02706 0.04187 0.04641 0.04648 0.05208 Eigenvalues --- 0.05277 0.05562 0.05676 0.05723 0.05862 Eigenvalues --- 0.08116 0.08790 0.11436 0.12385 0.13790 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.18131 0.20094 0.21972 0.22090 Eigenvalues --- 0.22095 0.23472 0.23501 0.23578 0.24911 Eigenvalues --- 0.24948 0.24989 0.24997 0.24999 0.24999 Eigenvalues --- 0.25000 0.25000 0.25000 0.27707 0.29030 Eigenvalues --- 0.32502 0.33506 0.33599 0.33609 0.33679 Eigenvalues --- 0.33691 0.33853 0.33885 0.34860 0.34878 Eigenvalues --- 0.36370 0.36552 0.36554 0.36623 0.37354 Eigenvalues --- 0.38758 0.38924 0.39026 0.39195 0.40098 Eigenvalues --- 0.40217 0.40970 0.42587 0.42741 0.42880 Eigenvalues --- 0.43679 0.45244 0.46148 0.46905 0.49608 Eigenvalues --- 0.49864 0.54895 0.56073 0.57325 0.58091 Eigenvalues --- 0.59999 0.69314 0.82970 RFO step: Lambda=-7.98119438D-02 EMin= 2.30000000D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.731 Iteration 1 RMS(Cart)= 0.13250114 RMS(Int)= 0.00473864 Iteration 2 RMS(Cart)= 0.00966823 RMS(Int)= 0.00008669 Iteration 3 RMS(Cart)= 0.00004667 RMS(Int)= 0.00008515 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00008515 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92784 -0.01615 0.00000 -0.03310 -0.03310 2.89474 R2 2.76526 -0.04850 0.00000 -0.07965 -0.07965 2.68561 R3 2.76808 -0.00847 0.00000 -0.01396 -0.01396 2.75411 R4 2.05874 -0.00552 0.00000 -0.00942 -0.00942 2.04933 R5 2.08173 -0.01391 0.00000 -0.02452 -0.02452 2.05721 R6 2.08013 -0.01168 0.00000 -0.02054 -0.02054 2.05959 R7 2.07995 -0.01192 0.00000 -0.02097 -0.02097 2.05898 R8 1.89824 -0.05485 0.00000 -0.07309 -0.07309 1.82515 R9 2.66759 -0.03037 0.00000 -0.04277 -0.04274 2.62485 R10 2.42731 -0.01537 0.00000 -0.01412 -0.01413 2.41318 R11 2.52756 -0.01971 0.00000 -0.02206 -0.02209 2.50547 R12 2.71967 -0.00864 0.00000 -0.01438 -0.01443 2.70523 R13 2.58759 -0.01341 0.00000 -0.01497 -0.01507 2.57252 R14 2.69915 -0.04107 0.00000 -0.06102 -0.06101 2.63814 R15 1.99977 0.00721 0.00000 0.01129 0.01129 2.01105 R16 2.63837 -0.00386 0.00000 -0.00502 -0.00499 2.63338 R17 2.36353 -0.09533 0.00000 -0.07666 -0.07666 2.28687 R18 2.65418 -0.05038 0.00000 -0.07237 -0.07229 2.58190 R19 1.81925 0.02713 0.00000 0.03156 0.03156 1.85081 R20 2.74996 -0.02778 0.00000 -0.04670 -0.04661 2.70336 R21 2.51166 0.02399 0.00000 0.02801 0.02793 2.53959 R22 2.79363 -0.02858 0.00000 -0.04851 -0.04848 2.74515 R23 2.58610 0.00488 0.00000 0.00450 0.00453 2.59063 R24 2.50856 0.02743 0.00000 0.03021 0.03020 2.53876 R25 2.69640 -0.01572 0.00000 -0.02143 -0.02147 2.67494 R26 1.99599 0.01409 0.00000 0.02192 0.02192 2.01791 R27 2.77953 -0.04134 0.00000 -0.07042 -0.07041 2.70913 R28 2.70256 -0.04698 0.00000 -0.07019 -0.07019 2.63237 R29 2.49849 0.03446 0.00000 0.03690 0.03688 2.53536 R30 1.99742 0.01370 0.00000 0.02135 0.02135 2.01877 R31 1.99363 0.01503 0.00000 0.02329 0.02329 2.01692 R32 2.63965 0.00707 0.00000 0.00956 0.00956 2.64920 R33 2.89941 -0.00514 0.00000 -0.01017 -0.01017 2.88924 R34 2.07579 -0.00895 0.00000 -0.01565 -0.01565 2.06015 R35 2.07524 -0.00875 0.00000 -0.01529 -0.01529 2.05995 R36 2.76418 -0.00367 0.00000 -0.00601 -0.00601 2.75817 R37 2.07875 -0.01249 0.00000 -0.02192 -0.02192 2.05683 R38 2.07855 -0.01246 0.00000 -0.02186 -0.02186 2.05669 R39 1.94690 -0.02575 0.00000 -0.03713 -0.03713 1.90977 R40 1.94519 -0.02505 0.00000 -0.03602 -0.03602 1.90917 A1 1.89817 0.00230 0.00000 0.00048 0.00011 1.89828 A2 1.98566 0.00122 0.00000 -0.00306 -0.00332 1.98234 A3 1.90997 -0.00163 0.00000 0.00124 0.00118 1.91115 A4 1.93118 -0.00937 0.00000 -0.03416 -0.03422 1.89696 A5 1.87491 0.00480 0.00000 0.02420 0.02432 1.89924 A6 1.86059 0.00297 0.00000 0.01360 0.01377 1.87437 A7 1.90862 -0.00322 0.00000 -0.01236 -0.01230 1.89632 A8 1.91500 0.00795 0.00000 0.02552 0.02541 1.94041 A9 1.91266 0.00275 0.00000 0.00966 0.00951 1.92217 A10 1.90661 -0.00372 0.00000 -0.01389 -0.01378 1.89283 A11 1.90846 -0.00115 0.00000 -0.00609 -0.00606 1.90240 A12 1.91243 -0.00265 0.00000 -0.00304 -0.00335 1.90909 A13 1.93092 -0.01417 0.00000 -0.04322 -0.04322 1.88771 A14 2.12634 -0.00794 0.00000 -0.01817 -0.01813 2.10820 A15 2.09052 -0.00866 0.00000 -0.02046 -0.02047 2.07004 A16 2.09448 0.00520 0.00000 0.01203 0.01211 2.10660 A17 2.09818 0.00346 0.00000 0.00844 0.00837 2.10654 A18 2.09453 0.00187 0.00000 0.00360 0.00357 2.09810 A19 2.07886 0.00489 0.00000 0.01599 0.01599 2.09484 A20 2.10975 -0.00674 0.00000 -0.01950 -0.01950 2.09025 A21 2.14309 -0.00905 0.00000 -0.02001 -0.02003 2.12306 A22 2.06777 0.00195 0.00000 0.00442 0.00440 2.07216 A23 2.07067 0.00707 0.00000 0.01536 0.01540 2.08607 A24 2.07497 -0.00167 0.00000 -0.00382 -0.00382 2.07115 A25 2.09909 0.00049 0.00000 0.00102 0.00091 2.09999 A26 2.10898 0.00113 0.00000 0.00244 0.00233 2.11131 A27 2.10927 0.00932 0.00000 0.02343 0.02335 2.13262 A28 2.09859 -0.00581 0.00000 -0.00876 -0.00878 2.08981 A29 2.07530 -0.00351 0.00000 -0.01468 -0.01458 2.06072 A30 2.05577 -0.01503 0.00000 -0.03534 -0.03544 2.02033 A31 2.10508 0.01848 0.00000 0.03535 0.03554 2.14062 A32 2.12233 -0.00345 0.00000 -0.00000 -0.00010 2.12223 A33 2.15004 -0.01443 0.00000 -0.02339 -0.02364 2.12640 A34 2.02702 -0.00295 0.00000 -0.00754 -0.00745 2.01957 A35 2.20518 0.00160 0.00000 0.00687 0.00677 2.21195 A36 2.05098 0.00135 0.00000 0.00068 0.00067 2.05166 A37 2.11072 -0.00106 0.00000 0.00183 0.00176 2.11248 A38 2.05039 -0.00103 0.00000 -0.00504 -0.00502 2.04537 A39 2.12207 0.00209 0.00000 0.00322 0.00326 2.12533 A40 2.10237 -0.00727 0.00000 -0.01257 -0.01261 2.08976 A41 2.09344 0.00073 0.00000 -0.00257 -0.00255 2.09089 A42 2.08738 0.00654 0.00000 0.01514 0.01516 2.10254 A43 2.07368 0.00797 0.00000 0.01364 0.01370 2.08738 A44 2.24080 0.01879 0.00000 0.04369 0.04366 2.28446 A45 1.96870 -0.02677 0.00000 -0.05733 -0.05736 1.91135 A46 2.09401 -0.00231 0.00000 -0.00082 -0.00087 2.09314 A47 2.09430 -0.00082 0.00000 -0.00561 -0.00559 2.08871 A48 2.09487 0.00313 0.00000 0.00643 0.00646 2.10133 A49 2.12324 -0.00182 0.00000 -0.00415 -0.00415 2.11910 A50 2.08107 -0.00777 0.00000 -0.02441 -0.02441 2.05666 A51 2.07887 0.00960 0.00000 0.02856 0.02856 2.10743 A52 2.08231 0.04098 0.00000 0.09087 0.09087 2.17318 A53 1.91816 -0.00773 0.00000 -0.01902 -0.01902 1.89914 A54 1.90402 0.00563 0.00000 0.01850 0.01832 1.92234 A55 1.90419 0.00563 0.00000 0.01844 0.01825 1.92244 A56 1.91062 -0.00220 0.00000 -0.01107 -0.01104 1.89958 A57 1.91076 -0.00226 0.00000 -0.01131 -0.01128 1.89947 A58 1.91605 0.00097 0.00000 0.00465 0.00437 1.92042 A59 1.89687 0.02107 0.00000 0.05487 0.05481 1.95168 A60 1.91328 -0.00462 0.00000 -0.00856 -0.00861 1.90467 A61 1.91376 -0.00465 0.00000 -0.00871 -0.00874 1.90503 A62 1.91299 -0.00634 0.00000 -0.01407 -0.01427 1.89873 A63 1.91366 -0.00642 0.00000 -0.01441 -0.01460 1.89905 A64 1.91318 0.00107 0.00000 -0.00871 -0.00900 1.90418 A65 1.91912 0.00503 0.00000 0.01469 0.01465 1.93376 A66 1.92013 0.00483 0.00000 0.01407 0.01403 1.93416 A67 1.91467 -0.00576 0.00000 -0.01883 -0.01891 1.89576 D1 1.00870 0.00497 0.00000 0.02302 0.02307 1.03177 D2 3.09960 0.00329 0.00000 0.01399 0.01390 3.11350 D3 -1.08303 0.00668 0.00000 0.03215 0.03227 -1.05076 D4 -3.11352 -0.00460 0.00000 -0.02317 -0.02317 -3.13669 D5 -1.02262 -0.00629 0.00000 -0.03221 -0.03234 -1.05496 D6 1.07793 -0.00290 0.00000 -0.01404 -0.01397 1.06396 D7 -1.03465 -0.00118 0.00000 -0.00699 -0.00697 -1.04163 D8 1.05625 -0.00287 0.00000 -0.01603 -0.01615 1.04010 D9 -3.12638 0.00052 0.00000 0.00214 0.00222 -3.12416 D10 -1.03174 -0.00286 0.00000 -0.02328 -0.02322 -1.05496 D11 3.05839 0.00041 0.00000 0.00378 0.00356 3.06195 D12 1.03385 -0.00088 0.00000 -0.00811 -0.00795 1.02590 D13 0.15017 -0.00403 0.00000 -0.03167 -0.03180 0.11837 D14 -3.05433 -0.00432 0.00000 -0.03524 -0.03535 -3.08968 D15 2.29314 -0.00729 0.00000 -0.05946 -0.05930 2.23383 D16 -0.91136 -0.00759 0.00000 -0.06303 -0.06286 -0.97422 D17 -1.95662 -0.00478 0.00000 -0.04074 -0.04079 -1.99741 D18 1.12207 -0.00507 0.00000 -0.04431 -0.04434 1.07772 D19 0.00689 0.00024 0.00000 0.00189 0.00185 0.00875 D20 -3.11646 0.00322 0.00000 0.02430 0.02429 -3.09217 D21 0.00378 0.00059 0.00000 0.00408 0.00404 0.00782 D22 3.13750 0.00035 0.00000 0.00233 0.00229 3.13979 D23 0.00732 -0.00057 0.00000 -0.00414 -0.00414 0.00318 D24 3.13778 0.00063 0.00000 0.00452 0.00462 -3.14079 D25 -3.12966 -0.00083 0.00000 -0.00595 -0.00596 -3.13563 D26 0.00079 0.00036 0.00000 0.00271 0.00279 0.00359 D27 -0.01111 -0.00046 0.00000 -0.00298 -0.00299 -0.01410 D28 3.13825 -0.00021 0.00000 -0.00128 -0.00129 3.13696 D29 3.12586 -0.00019 0.00000 -0.00116 -0.00115 3.12471 D30 -0.00796 0.00005 0.00000 0.00055 0.00055 -0.00741 D31 -3.13775 0.00019 0.00000 0.00163 0.00166 -3.13609 D32 0.00847 -0.00004 0.00000 -0.00011 -0.00013 0.00834 D33 3.08175 0.00086 0.00000 0.00581 0.00580 3.08755 D34 0.00316 0.00133 0.00000 0.00976 0.00977 0.01293 D35 -0.04851 -0.00044 0.00000 -0.00324 -0.00316 -0.05167 D36 -3.12710 0.00003 0.00000 0.00072 0.00081 -3.12629 D37 -3.09164 -0.00039 0.00000 -0.00410 -0.00403 -3.09566 D38 0.03161 -0.00339 0.00000 -0.02665 -0.02662 0.00498 D39 -0.01029 -0.00125 0.00000 -0.00880 -0.00879 -0.01908 D40 3.11295 -0.00426 0.00000 -0.03135 -0.03139 3.08156 D41 0.00747 0.00011 0.00000 0.00093 0.00090 0.00837 D42 -3.13132 0.00007 0.00000 0.00087 0.00083 -3.13048 D43 3.14134 -0.00007 0.00000 -0.00062 -0.00061 3.14074 D44 0.00256 -0.00010 0.00000 -0.00068 -0.00067 0.00188 D45 0.00233 0.00004 0.00000 0.00027 0.00026 0.00259 D46 -3.14138 0.00008 0.00000 0.00045 0.00045 -3.14093 D47 -3.13635 0.00002 0.00000 0.00026 0.00025 -3.13610 D48 0.00313 0.00006 0.00000 0.00044 0.00044 0.00356 D49 -0.00326 -0.00003 0.00000 -0.00029 -0.00027 -0.00353 D50 3.13707 0.00003 0.00000 0.00007 0.00009 3.13716 D51 -0.00219 0.00006 0.00000 0.00027 0.00028 -0.00191 D52 3.14072 -0.00000 0.00000 -0.00010 -0.00009 3.14063 D53 3.14132 0.00003 0.00000 0.00010 0.00010 3.14142 D54 0.00105 -0.00003 0.00000 -0.00027 -0.00027 0.00078 D55 -3.14048 -0.00000 0.00000 0.00006 0.00005 -3.14043 D56 0.00194 0.00001 0.00000 0.00006 0.00006 0.00200 D57 -0.00103 0.00003 0.00000 0.00023 0.00024 -0.00079 D58 3.14139 0.00004 0.00000 0.00024 0.00024 -3.14155 D59 -3.14038 -0.00006 0.00000 -0.00035 -0.00035 -3.14074 D60 0.00030 -0.00004 0.00000 -0.00023 -0.00023 0.00007 D61 -0.00007 -0.00000 0.00000 0.00001 0.00001 -0.00006 D62 3.14062 0.00002 0.00000 0.00013 0.00013 3.14075 D63 -0.00094 0.00004 0.00000 0.00029 0.00029 -0.00065 D64 -3.14155 -0.00001 0.00000 -0.00006 -0.00006 3.14158 D65 3.14155 0.00002 0.00000 0.00018 0.00018 -3.14145 D66 0.00095 -0.00002 0.00000 -0.00017 -0.00017 0.00077 D67 0.00007 0.00001 0.00000 0.00005 0.00005 0.00011 D68 -3.14108 -0.00001 0.00000 -0.00004 -0.00004 -3.14112 D69 3.14095 0.00001 0.00000 0.00008 0.00008 3.14104 D70 -0.00019 0.00000 0.00000 -0.00000 -0.00000 -0.00020 D71 -0.00162 -0.00002 0.00000 -0.00019 -0.00019 -0.00181 D72 3.14076 -0.00003 0.00000 -0.00021 -0.00021 3.14055 D73 0.00095 -0.00004 0.00000 -0.00032 -0.00032 0.00063 D74 -3.14109 -0.00003 0.00000 -0.00024 -0.00024 -3.14133 D75 3.14155 0.00001 0.00000 0.00003 0.00003 3.14158 D76 -0.00049 0.00001 0.00000 0.00011 0.00011 -0.00038 D77 -3.14065 -0.00002 0.00000 -0.00019 -0.00019 -3.14084 D78 1.04763 0.00391 0.00000 0.01353 0.01380 1.06143 D79 -1.04547 -0.00401 0.00000 -0.01424 -0.01451 -1.05998 D80 3.14110 0.00002 0.00000 0.00010 0.00010 3.14120 D81 1.05060 -0.00225 0.00000 -0.01087 -0.01088 1.03971 D82 -1.05049 0.00221 0.00000 0.01061 0.01063 -1.03986 D83 -1.05119 0.00082 0.00000 0.00427 0.00429 -1.04691 D84 3.14149 -0.00146 0.00000 -0.00670 -0.00670 3.13479 D85 1.04040 0.00301 0.00000 0.01479 0.01482 1.05522 D86 1.04991 -0.00074 0.00000 -0.00384 -0.00386 1.04605 D87 -1.04059 -0.00302 0.00000 -0.01481 -0.01484 -1.05543 D88 3.14151 0.00145 0.00000 0.00667 0.00667 -3.13501 D89 1.05575 -0.00043 0.00000 -0.00256 -0.00254 1.05321 D90 -1.05490 0.00040 0.00000 0.00239 0.00237 -1.05253 D91 -3.13675 0.00291 0.00000 0.01182 0.01173 -3.12502 D92 1.03578 0.00374 0.00000 0.01677 0.01663 1.05242 D93 -1.03591 -0.00371 0.00000 -0.01662 -0.01648 -1.05239 D94 3.13663 -0.00289 0.00000 -0.01167 -0.01158 3.12505 Item Value Threshold Converged? Maximum Force 0.095332 0.000450 NO RMS Force 0.013932 0.000300 NO Maximum Displacement 0.618216 0.001800 NO RMS Displacement 0.136171 0.001200 NO Predicted change in Energy=-4.150848D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 7.061218 -4.986711 2.452690 2 6 0 6.619612 -6.336316 3.027193 3 8 0 7.901010 -5.220440 1.330267 4 7 0 5.175207 -2.079904 1.094904 5 6 0 3.639651 -3.669930 1.956130 6 6 0 4.624727 -4.491173 2.292320 7 7 0 5.951190 -4.138786 2.036860 8 6 0 6.232931 -2.911320 1.440317 9 1 0 7.623187 -4.440589 3.202348 10 1 0 7.506011 -6.899145 3.314651 11 1 0 5.994439 -6.202876 3.909917 12 1 0 6.068725 -6.901473 2.276011 13 1 0 8.670596 -5.721562 1.629329 14 6 0 3.968326 -2.426725 1.327045 15 8 0 7.375044 -2.552558 1.263249 16 7 0 2.944435 -1.591211 0.980221 17 1 0 4.406058 -5.421523 2.760469 18 8 0 2.343095 -4.000484 2.206863 19 1 0 3.207589 -0.750117 0.552966 20 6 0 1.571395 -1.910939 1.223171 21 6 0 1.326677 -3.188303 1.870250 22 6 0 0.083532 -3.609546 2.156634 23 6 0 0.482150 -1.139271 0.911002 24 6 0 -1.026993 -2.797028 1.824624 25 1 0 -0.060105 -4.554765 2.632232 26 6 0 -0.834073 -1.611380 1.227076 27 8 0 0.394236 0.109159 0.299347 28 1 0 -2.015099 -3.132936 2.052775 29 1 0 -1.661900 -0.988182 0.971200 30 6 0 1.495184 0.858316 -0.138827 31 6 0 0.990047 2.164575 -0.752118 32 1 0 2.048427 0.304132 -0.897313 33 1 0 2.147825 1.093611 0.701986 34 7 0 2.087464 2.998935 -1.231525 35 1 0 0.430839 2.718696 -0.000510 36 1 0 0.332254 1.935461 -1.588376 37 1 0 2.618969 2.518146 -1.944038 38 1 0 2.710122 3.243163 -0.474338 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531829 0.000000 3 O 1.421165 2.401398 0.000000 4 N 3.721579 4.892554 4.165137 0.000000 5 C 3.699677 4.139682 4.577660 2.372303 0.000000 6 C 2.491539 2.814988 3.491619 2.747917 1.325836 7 N 1.457414 2.501337 2.339026 2.393413 2.359992 8 C 2.453204 3.794508 2.850725 1.389008 2.750755 9 H 1.084456 2.152120 2.046958 4.000845 4.244471 10 H 2.144346 1.088628 2.629040 5.795257 5.217486 11 H 2.177288 1.089886 3.354815 5.059084 3.972169 12 H 2.163925 1.089566 2.660370 5.043899 4.055318 13 H 1.951416 2.557045 0.965828 5.075926 5.443014 14 C 4.169723 5.020430 4.823987 1.277002 1.431549 15 O 2.727336 4.242523 2.720060 2.256331 3.960021 16 N 5.535837 6.341375 6.153168 2.286551 2.399332 17 H 2.708074 2.409940 3.781613 3.812100 2.074227 18 O 4.826362 4.941422 5.757354 3.598046 1.361319 19 H 6.033916 6.997808 6.528107 2.435888 3.268157 20 C 6.411728 6.951471 7.143409 3.610050 2.812287 21 C 6.038085 6.266073 6.902392 4.079324 2.364146 22 C 7.118451 7.135369 8.024389 5.421460 3.562279 23 C 7.775843 8.316007 8.477688 4.789926 4.179274 24 C 8.402877 8.511363 9.264262 6.286019 4.749401 25 H 7.136670 6.924489 8.094293 5.991394 3.863708 26 C 8.673558 9.006823 9.451858 6.028965 4.978287 27 O 8.663338 9.366995 9.263858 5.318137 5.249681 28 H 9.272322 9.261176 10.159179 7.329863 5.681012 29 H 9.709575 10.070406 10.463755 6.924824 6.022316 30 C 8.477089 9.383292 8.952325 4.868038 5.430708 31 C 9.913164 10.873838 10.326480 6.240405 6.956756 32 H 8.021448 8.966216 8.350793 4.407869 5.144637 33 H 8.011038 8.978156 8.565110 4.403478 5.146818 34 N 10.103575 11.217128 10.388370 6.382870 7.552760 35 H 10.457219 11.378099 10.981999 6.836338 7.412115 36 H 10.465450 11.369109 10.817184 6.839396 7.410991 37 H 9.766662 10.914200 9.925056 6.075490 7.385484 38 H 9.758605 10.922969 10.091308 6.072413 7.386612 6 7 8 9 10 6 C 0.000000 7 N 1.396045 0.000000 8 C 2.410013 1.393525 0.000000 9 H 3.133922 2.060345 2.715921 0.000000 10 H 3.891695 3.416109 4.586568 2.463907 0.000000 11 H 2.724455 2.787594 4.121910 2.501825 1.767480 12 H 2.809794 2.775509 4.080033 3.054571 1.773293 13 H 4.280475 3.172763 3.724969 2.283056 2.362894 14 C 2.371615 2.714174 2.318641 4.574977 6.038901 15 O 3.518730 2.267587 1.210159 2.717782 4.808141 16 N 3.599272 4.080098 3.573316 5.911643 7.377784 17 H 1.064204 2.134586 3.373630 3.392257 3.478533 18 O 2.335364 3.614745 4.111532 5.391109 6.023714 19 H 4.362239 4.605688 3.822419 6.335323 7.994616 20 C 4.138058 4.980763 4.772613 6.851311 8.029705 21 C 3.571099 4.724119 4.932838 6.556580 7.351246 22 C 4.627973 5.892695 6.230228 7.657059 8.200955 23 C 5.504928 6.338379 6.040845 8.194106 9.396185 24 C 5.918683 7.109177 7.270987 8.912072 9.584347 25 H 4.697578 6.055013 6.612403 7.705261 7.950341 26 C 6.263102 7.285830 7.188731 9.134077 10.093335 27 O 6.559882 7.207200 6.671991 9.021383 10.430039 28 H 6.781555 8.029555 8.273707 9.794286 10.316405 29 H 7.316965 8.307892 8.139219 10.154308 11.157143 30 C 6.657443 7.039931 6.257004 8.763234 10.403593 31 C 8.171810 8.492567 7.619667 10.161916 11.880548 32 H 6.309202 6.601549 5.771804 8.390325 9.970610 33 H 6.313004 6.604957 5.768249 8.176721 9.970974 34 N 8.657765 8.749730 7.697711 10.278617 12.165540 35 H 8.650316 9.036050 8.212024 10.641594 12.391578 36 H 8.647933 9.033895 8.214758 10.805681 12.391639 37 H 8.432102 8.441918 7.348039 9.997573 11.841552 38 H 8.434456 8.444158 7.345322 9.833426 11.841596 11 12 13 14 15 11 H 0.000000 12 H 1.778540 0.000000 13 H 3.548882 2.929184 0.000000 14 C 5.003566 5.033446 5.749666 0.000000 15 O 4.715479 4.652442 3.443117 3.409638 0.000000 16 N 6.257243 6.295962 7.090138 1.366281 4.542532 17 H 2.110615 2.278028 4.422192 3.348899 4.391754 18 O 4.591648 4.722377 6.582775 2.427379 5.320471 19 H 6.983425 6.999583 7.464467 1.997232 4.595757 20 C 6.723291 6.799991 8.067494 2.453998 5.839146 21 C 5.919112 6.036497 7.772296 2.802388 6.111904 22 C 6.688660 6.831806 8.858686 4.144745 7.421692 23 C 8.063430 8.141010 9.410846 3.739526 7.045101 24 C 8.077670 8.209716 10.130857 5.033679 8.424318 25 H 6.403612 6.572404 8.865233 4.739232 7.820767 26 C 8.654943 8.759792 10.363113 4.872147 8.262973 27 O 9.178250 9.233417 10.210988 4.501221 7.532963 28 H 8.776457 8.921879 11.002925 6.068509 9.441133 29 H 9.718467 9.819985 11.384133 5.821982 9.175997 30 C 9.300325 9.325398 9.894832 4.365399 6.940651 31 C 10.807069 10.823852 11.262916 5.854324 8.190314 32 H 9.001201 8.840449 9.303012 4.011404 6.418844 33 H 8.850196 9.042808 9.479087 4.012193 6.397921 34 N 11.241539 11.232601 11.294652 6.286630 8.062349 35 H 11.217821 11.380508 11.907473 6.383696 8.809381 36 H 11.336846 11.221942 11.769093 6.383523 8.824680 37 H 11.032624 10.882962 10.829770 6.080502 7.656303 38 H 10.919527 11.034413 10.969000 6.080764 7.640098 16 17 18 19 20 16 N 0.000000 17 H 4.469553 0.000000 18 O 2.769630 2.565472 0.000000 19 H 0.979406 5.303907 3.748014 0.000000 20 C 1.430555 4.766843 2.435029 2.115139 0.000000 21 C 2.441309 3.906705 1.343894 3.349301 1.452672 22 C 3.693560 4.725686 2.293683 4.528556 2.443431 23 C 2.504373 6.095511 3.650878 2.776265 1.370903 24 C 4.235475 6.105884 3.598876 4.872232 2.810430 25 H 4.532003 4.551299 2.502706 5.429228 3.411314 26 C 3.786616 6.657886 4.094165 4.187031 2.424051 27 O 3.139803 7.262250 4.932122 2.952563 2.513951 28 H 5.303231 6.853446 4.446374 5.933273 3.878719 29 H 4.645648 7.725031 5.161473 4.893211 3.371819 30 C 3.058231 7.504364 5.461607 2.449074 3.087008 31 C 4.574556 9.030851 6.970958 3.887952 4.566130 32 H 2.814301 7.191725 5.315304 2.135042 3.103313 33 H 2.814298 7.196105 5.315316 2.131816 3.103422 34 N 5.166784 9.602916 7.802546 4.300521 5.513503 35 H 5.084810 9.470403 7.326431 4.477649 4.922579 36 H 5.085135 9.467499 7.326852 4.479422 4.922911 37 H 5.054110 9.400234 7.732956 4.154882 5.544855 38 H 5.053891 9.403029 7.732656 4.153205 5.544637 21 22 23 24 25 21 C 0.000000 22 C 1.343456 0.000000 23 C 2.414935 2.795131 0.000000 24 C 2.386408 1.415515 2.420821 0.000000 25 H 2.090694 1.067831 3.862936 2.162578 0.000000 26 C 2.751217 2.387204 1.433608 1.341656 3.352164 27 O 3.769673 4.168312 1.392993 3.576630 5.234593 28 H 3.347216 2.154576 3.393317 1.068289 2.485834 29 H 3.818431 3.365016 2.150210 2.098419 4.247974 30 C 4.521051 5.217633 2.473607 4.855724 6.276873 31 C 5.970212 6.528636 3.733541 5.943530 7.596458 32 H 4.514136 5.338940 2.794036 5.146294 6.364941 33 H 4.513746 5.338257 2.793550 5.145566 6.364350 34 N 6.962881 7.692034 4.928712 7.254865 8.752088 35 H 6.260583 6.694815 3.964517 5.989958 7.750844 36 H 6.261304 6.695825 3.965266 5.991041 7.751807 37 H 6.984437 7.796958 5.108223 7.466386 8.840008 38 H 6.983893 7.796192 5.107715 7.465598 8.839265 26 27 28 29 30 26 C 0.000000 27 O 2.308610 0.000000 28 H 2.095646 4.403474 0.000000 29 H 1.067308 2.425539 2.427864 0.000000 30 C 3.659307 1.401898 5.749374 3.822158 0.000000 31 C 4.637074 2.384387 6.705367 4.465705 1.528922 32 H 4.060913 2.050940 6.085121 4.350625 1.090183 33 H 4.060099 2.050935 6.084263 4.349752 1.090078 34 N 5.986243 3.682580 8.075735 5.899731 2.475285 35 H 4.675097 2.626963 6.666347 4.366317 2.147784 36 H 4.676235 2.627302 6.667585 4.367581 2.147985 37 H 6.247595 3.973088 8.329695 6.254501 2.697538 38 H 6.246816 3.972895 8.328784 6.253674 2.697431 31 32 33 34 35 31 C 0.000000 32 H 2.145343 0.000000 33 H 2.145188 1.786313 0.000000 34 N 1.459559 2.715729 2.715211 0.000000 35 H 1.088428 3.041539 2.466261 2.082867 0.000000 36 H 1.088353 2.466587 3.041507 2.083046 1.773272 37 H 2.049164 2.514559 3.041828 1.010609 2.933501 38 H 2.049188 3.042146 2.514059 1.010288 2.386359 36 37 38 36 H 0.000000 37 H 2.386437 0.000000 38 H 2.933499 1.641333 0.000000 Stoichiometry C14H16N4O4 Framework group C1[X(C14H16N4O4)] Deg. of freedom 108 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.735452 -0.376600 -0.214728 2 6 0 5.390180 1.003905 -0.105015 3 8 0 5.239622 -1.205487 0.823766 4 7 0 1.191510 -1.507717 -0.108872 5 6 0 1.253121 0.863304 -0.061039 6 6 0 2.578725 0.864234 -0.085787 7 7 0 3.281549 -0.341509 -0.119916 8 6 0 2.579585 -1.545089 -0.143449 9 1 0 4.987306 -0.821740 -1.171005 10 1 0 6.468952 0.885387 -0.190554 11 1 0 5.051450 1.664829 -0.902693 12 1 0 5.158127 1.453388 0.860008 13 1 0 6.195756 -1.281775 0.710580 14 6 0 0.568413 -0.393868 -0.066141 15 8 0 3.160164 -2.602898 -0.235395 16 7 0 -0.797461 -0.382178 -0.034878 17 1 0 3.110757 1.785894 -0.081868 18 8 0 0.557677 2.033284 -0.034658 19 1 0 -1.230825 -1.260474 -0.040223 20 6 0 -1.558290 0.828774 0.000076 21 6 0 -0.785600 2.058894 -0.002995 22 6 0 -1.376094 3.265259 0.026547 23 6 0 -2.924414 0.938156 0.033499 24 6 0 -2.788324 3.354984 0.061708 25 1 0 -0.777296 4.149396 0.024074 26 6 0 -3.530206 2.237109 0.064632 27 8 0 -3.917401 -0.038714 0.044893 28 1 0 -3.256871 4.314751 0.085195 29 1 0 -4.595906 2.289541 0.090722 30 6 0 -3.674009 -1.419102 0.020230 31 6 0 -5.013251 -2.156357 0.042336 32 1 0 -3.095364 -1.713967 0.895857 33 1 0 -3.138350 -1.689718 -0.889774 34 7 0 -4.835675 -3.604865 0.017788 35 1 0 -5.597910 -1.860064 -0.826607 36 1 0 -5.555532 -1.884594 0.945989 37 1 0 -4.308316 -3.915399 0.822022 38 1 0 -4.347655 -3.892675 -0.818683 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4730702 0.1499740 0.1149881 Standard basis: 6-31G(d) (6D, 7F) There are 362 symmetry adapted cartesian basis functions of A symmetry. There are 362 symmetry adapted basis functions of A symmetry. 362 basis functions, 680 primitive gaussians, 362 cartesian basis functions 80 alpha electrons 80 beta electrons nuclear repulsion energy 1787.1749231241 Hartrees. NAtoms= 38 NActive= 38 NUniq= 38 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 362 RedAO= T EigKep= 3.09D-04 NBF= 362 NBsUse= 362 1.00D-06 EigRej= -1.00D+00 NBFU= 362 Initial guess from the checkpoint file: "gau.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999876 0.001061 0.000355 0.015703 Ang= 1.80 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1056.66118333 A.U. after 15 cycles NFock= 15 Conv=0.49D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.020189017 -0.007286544 -0.009321707 2 6 -0.005767700 0.007587592 0.000148731 3 8 -0.003575010 -0.012118812 0.017098991 4 7 0.006090707 -0.007125393 -0.000141511 5 6 -0.009113013 -0.001326158 0.000882368 6 6 0.015377461 0.010719672 -0.008236551 7 7 -0.020631822 -0.011733617 0.000580639 8 6 0.029473614 0.027141109 -0.005896641 9 1 -0.000475952 0.000962766 -0.001600537 10 1 -0.003458052 0.001938209 -0.000789635 11 1 0.004605364 -0.003905989 -0.001328095 12 1 0.003694443 0.000419533 0.003398157 13 1 -0.014716292 0.012457916 -0.006093001 14 6 -0.007155188 0.011697724 -0.004812416 15 8 -0.027601486 -0.011055590 0.008667706 16 7 -0.010444365 -0.024958284 0.012762606 17 1 0.001720221 -0.002178673 0.000375837 18 8 0.009492435 -0.010517290 0.004620790 19 1 0.004315812 0.010911131 -0.005568487 20 6 0.015058331 -0.017531300 0.007912421 21 6 0.007421956 0.034617843 -0.017821263 22 6 -0.025293126 0.002410186 0.000349650 23 6 -0.028697107 0.020196547 -0.008290979 24 6 0.012272591 -0.018777223 0.008652258 25 1 0.001435428 -0.004169440 0.001963016 26 6 0.019373457 0.015271715 -0.008799743 27 8 0.007759370 -0.024305593 0.011587300 28 1 -0.004021746 -0.002040377 0.001235996 29 1 -0.000828554 0.005142426 -0.002492788 30 6 0.000503447 -0.001315651 0.000442395 31 6 0.006955448 -0.000883697 0.000152032 32 1 0.000698192 0.001427388 0.002601134 33 1 0.000402347 -0.001177890 -0.002679477 34 7 0.000368532 -0.003900835 0.001572171 35 1 -0.000150588 -0.002237200 -0.004534669 36 1 0.000426567 0.002210960 0.004480129 37 1 -0.002468926 0.005345859 0.006743765 38 1 -0.003235812 -0.001913018 -0.007820594 ------------------------------------------------------------------- Cartesian Forces: Max 0.034617843 RMS 0.010832934 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.030595243 RMS 0.006045192 Search for a local minimum. Step number 2 out of a maximum of 211 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -3.93D-02 DEPred=-4.15D-02 R= 9.47D-01 TightC=F SS= 1.41D+00 RLast= 3.35D-01 DXNew= 5.0454D-01 1.0052D+00 Trust test= 9.47D-01 RLast= 3.35D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00312 0.00838 0.00854 0.00862 Eigenvalues --- 0.01237 0.01264 0.01293 0.01365 0.01505 Eigenvalues --- 0.01543 0.01685 0.01734 0.01773 0.01853 Eigenvalues --- 0.01923 0.01988 0.02076 0.02120 0.02129 Eigenvalues --- 0.02215 0.02279 0.02354 0.02542 0.02562 Eigenvalues --- 0.02705 0.04071 0.04314 0.04801 0.05343 Eigenvalues --- 0.05353 0.05473 0.05500 0.05752 0.05994 Eigenvalues --- 0.08116 0.09263 0.11289 0.12732 0.13696 Eigenvalues --- 0.15740 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16219 0.17838 0.19650 0.21257 0.22090 Eigenvalues --- 0.22095 0.23261 0.23502 0.23548 0.23915 Eigenvalues --- 0.24912 0.24943 0.24986 0.24993 0.24999 Eigenvalues --- 0.25000 0.25000 0.26896 0.28234 0.29073 Eigenvalues --- 0.31634 0.33525 0.33603 0.33635 0.33685 Eigenvalues --- 0.33779 0.33868 0.33939 0.34846 0.35245 Eigenvalues --- 0.36204 0.36484 0.36603 0.37133 0.37713 Eigenvalues --- 0.38773 0.38956 0.39091 0.39318 0.39643 Eigenvalues --- 0.40288 0.40537 0.42687 0.42832 0.43307 Eigenvalues --- 0.44630 0.45469 0.46186 0.48021 0.49786 Eigenvalues --- 0.51419 0.54619 0.57060 0.57390 0.57853 Eigenvalues --- 0.59202 0.70204 0.83912 RFO step: Lambda=-2.23320225D-02 EMin= 2.30014121D-03 Quartic linear search produced a step of 0.48771. Iteration 1 RMS(Cart)= 0.19804410 RMS(Int)= 0.00598200 Iteration 2 RMS(Cart)= 0.01121207 RMS(Int)= 0.00019817 Iteration 3 RMS(Cart)= 0.00005674 RMS(Int)= 0.00019484 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00019484 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89474 -0.00452 -0.01614 -0.00578 -0.02192 2.87282 R2 2.68561 -0.01956 -0.03885 -0.03748 -0.07633 2.60928 R3 2.75411 0.00078 -0.00681 0.00919 0.00238 2.75649 R4 2.04933 -0.00087 -0.00459 0.00088 -0.00371 2.04561 R5 2.05721 -0.00403 -0.01196 -0.00509 -0.01705 2.04016 R6 2.05959 -0.00420 -0.01002 -0.00756 -0.01758 2.04200 R7 2.05898 -0.00443 -0.01023 -0.00831 -0.01853 2.04045 R8 1.82515 -0.02008 -0.03565 -0.02857 -0.06422 1.76093 R9 2.62485 -0.00871 -0.02085 -0.00895 -0.02981 2.59503 R10 2.41318 0.00255 -0.00689 0.01096 0.00411 2.41730 R11 2.50547 -0.00083 -0.01077 0.00667 -0.00408 2.50138 R12 2.70523 0.00042 -0.00704 0.00934 0.00218 2.70742 R13 2.57252 -0.00015 -0.00735 0.00837 0.00074 2.57327 R14 2.63814 -0.01565 -0.02976 -0.02666 -0.05645 2.58169 R15 2.01105 0.00172 0.00551 0.00110 0.00660 2.01766 R16 2.63338 0.00594 -0.00243 0.01933 0.01684 2.65022 R17 2.28687 -0.03060 -0.03739 -0.02327 -0.06065 2.22622 R18 2.58190 -0.01820 -0.03526 -0.02751 -0.06265 2.51924 R19 1.85081 0.01296 0.01539 0.02011 0.03550 1.88631 R20 2.70336 -0.01611 -0.02273 -0.04143 -0.06389 2.63947 R21 2.53959 0.01270 0.01362 0.02027 0.03379 2.57339 R22 2.74515 -0.02250 -0.02364 -0.06932 -0.09272 2.65244 R23 2.59063 -0.00225 0.00221 -0.01039 -0.00804 2.58259 R24 2.53876 0.01645 0.01473 0.02692 0.04159 2.58036 R25 2.67494 -0.00971 -0.01047 -0.02000 -0.03061 2.64433 R26 2.01791 0.00437 0.01069 0.00573 0.01642 2.03433 R27 2.70913 -0.01825 -0.03434 -0.03915 -0.07343 2.63570 R28 2.63237 -0.03019 -0.03423 -0.07091 -0.10514 2.52724 R29 2.53536 0.01862 0.01798 0.02922 0.04713 2.58249 R30 2.01877 0.00463 0.01041 0.00690 0.01732 2.03609 R31 2.01692 0.00424 0.01136 0.00462 0.01598 2.03290 R32 2.64920 0.00114 0.00466 -0.00060 0.00406 2.65326 R33 2.88924 -0.00204 -0.00496 -0.00460 -0.00956 2.87969 R34 2.06015 -0.00218 -0.00763 -0.00161 -0.00924 2.05091 R35 2.05995 -0.00208 -0.00746 -0.00136 -0.00882 2.05113 R36 2.75817 -0.00444 -0.00293 -0.01390 -0.01683 2.74134 R37 2.05683 -0.00419 -0.01069 -0.00689 -0.01758 2.03925 R38 2.05669 -0.00417 -0.01066 -0.00680 -0.01746 2.03922 R39 1.90977 -0.00860 -0.01811 -0.01178 -0.02988 1.87989 R40 1.90917 -0.00832 -0.01757 -0.01128 -0.02885 1.88032 A1 1.89828 0.00060 0.00005 0.00300 0.00294 1.90122 A2 1.98234 0.00412 -0.00162 0.02285 0.02106 2.00341 A3 1.91115 -0.00197 0.00057 -0.00998 -0.00956 1.90159 A4 1.89696 -0.00596 -0.01669 -0.02837 -0.04497 1.85199 A5 1.89924 0.00343 0.01186 0.02432 0.03617 1.93541 A6 1.87437 -0.00019 0.00672 -0.01135 -0.00434 1.87003 A7 1.89632 -0.00144 -0.00600 -0.01155 -0.01732 1.87900 A8 1.94041 0.00490 0.01239 0.02786 0.03975 1.98016 A9 1.92217 0.00167 0.00464 0.01121 0.01521 1.93738 A10 1.89283 -0.00272 -0.00672 -0.02024 -0.02662 1.86620 A11 1.90240 -0.00130 -0.00296 -0.01460 -0.01747 1.88493 A12 1.90909 -0.00128 -0.00163 0.00589 0.00310 1.91218 A13 1.88771 0.00062 -0.02108 0.03073 0.00965 1.89736 A14 2.10820 -0.00062 -0.00884 0.00783 -0.00126 2.10695 A15 2.07004 -0.00611 -0.00999 -0.02468 -0.03461 2.03544 A16 2.10660 0.00421 0.00591 0.01382 0.01997 2.12657 A17 2.10654 0.00190 0.00408 0.01089 0.01461 2.12115 A18 2.09810 0.00346 0.00174 0.01638 0.01778 2.11588 A19 2.09484 0.00044 0.00780 -0.00152 0.00627 2.10111 A20 2.09025 -0.00389 -0.00951 -0.01481 -0.02431 2.06593 A21 2.12306 0.00272 -0.00977 0.02589 0.01626 2.13931 A22 2.07216 -0.00688 0.00214 -0.03772 -0.03544 2.03672 A23 2.08607 0.00414 0.00751 0.01132 0.01850 2.10457 A24 2.07115 -0.00397 -0.00187 -0.02011 -0.02227 2.04888 A25 2.09999 0.00632 0.00044 0.03383 0.03437 2.13436 A26 2.11131 -0.00237 0.00114 -0.01319 -0.01197 2.09934 A27 2.13262 0.00307 0.01139 0.00847 0.01978 2.15240 A28 2.08981 0.00048 -0.00428 0.00808 0.00385 2.09365 A29 2.06072 -0.00354 -0.00711 -0.01657 -0.02365 2.03707 A30 2.02033 -0.00323 -0.01728 0.00484 -0.01265 2.00769 A31 2.14062 0.00486 0.01733 -0.00135 0.01639 2.15701 A32 2.12223 -0.00163 -0.00005 -0.00350 -0.00375 2.11848 A33 2.12640 -0.00811 -0.01153 -0.02027 -0.03229 2.09411 A34 2.01957 0.00745 -0.00363 0.03965 0.03637 2.05594 A35 2.21195 -0.01087 0.00330 -0.05307 -0.05014 2.16181 A36 2.05166 0.00341 0.00033 0.01342 0.01377 2.06543 A37 2.11248 -0.00256 0.00086 -0.01235 -0.01142 2.10106 A38 2.04537 0.00192 -0.00245 0.01287 0.01033 2.05571 A39 2.12533 0.00064 0.00159 -0.00051 0.00109 2.12642 A40 2.08976 -0.00361 -0.00615 -0.00796 -0.01427 2.07549 A41 2.09089 -0.00026 -0.00124 -0.00716 -0.00833 2.08256 A42 2.10254 0.00387 0.00739 0.01512 0.02259 2.12513 A43 2.08738 0.00407 0.00668 0.00818 0.01512 2.10250 A44 2.28446 -0.01608 0.02129 -0.10439 -0.08322 2.20123 A45 1.91135 0.01201 -0.02798 0.09621 0.06811 1.97945 A46 2.09314 -0.00164 -0.00042 -0.00034 -0.00094 2.09221 A47 2.08871 0.00013 -0.00273 -0.00174 -0.00438 2.08433 A48 2.10133 0.00151 0.00315 0.00209 0.00532 2.10665 A49 2.11910 -0.00287 -0.00202 -0.01278 -0.01478 2.10432 A50 2.05666 -0.00252 -0.01191 -0.00924 -0.02116 2.03549 A51 2.10743 0.00538 0.01393 0.02203 0.03594 2.14337 A52 2.17318 -0.00339 0.04432 -0.06385 -0.01953 2.15365 A53 1.89914 -0.00571 -0.00928 -0.02189 -0.03104 1.86810 A54 1.92234 0.00207 0.00893 0.00262 0.01157 1.93390 A55 1.92244 0.00207 0.00890 0.00260 0.01150 1.93395 A56 1.89958 0.00177 -0.00538 0.01939 0.01406 1.91364 A57 1.89947 0.00175 -0.00550 0.01936 0.01391 1.91338 A58 1.92042 -0.00200 0.00213 -0.02164 -0.01974 1.90068 A59 1.95168 0.00720 0.02673 0.02014 0.04660 1.99828 A60 1.90467 -0.00135 -0.00420 -0.00069 -0.00511 1.89956 A61 1.90503 -0.00137 -0.00426 -0.00091 -0.00538 1.89965 A62 1.89873 -0.00189 -0.00696 0.00043 -0.00687 1.89186 A63 1.89905 -0.00192 -0.00712 0.00017 -0.00728 1.89178 A64 1.90418 -0.00081 -0.00439 -0.02015 -0.02484 1.87934 A65 1.93376 0.00268 0.00714 0.01337 0.02037 1.95413 A66 1.93416 0.00261 0.00684 0.01312 0.01982 1.95397 A67 1.89576 -0.00279 -0.00922 -0.00953 -0.01902 1.87674 D1 1.03177 0.00235 0.01125 0.00775 0.01907 1.05084 D2 3.11350 0.00105 0.00678 -0.00764 -0.00125 3.11225 D3 -1.05076 0.00382 0.01574 0.02594 0.04200 -1.00876 D4 -3.13669 -0.00210 -0.01130 -0.01119 -0.02246 3.12404 D5 -1.05496 -0.00341 -0.01577 -0.02659 -0.04277 -1.09774 D6 1.06396 -0.00063 -0.00681 0.00700 0.00047 1.06443 D7 -1.04163 -0.00101 -0.00340 -0.01764 -0.02094 -1.06256 D8 1.04010 -0.00231 -0.00787 -0.03303 -0.04125 0.99885 D9 -3.12416 0.00046 0.00108 0.00056 0.00199 -3.12217 D10 -1.05496 -0.00082 -0.01132 -0.04403 -0.05535 -1.11031 D11 3.06195 -0.00248 0.00174 -0.05600 -0.05476 3.00720 D12 1.02590 -0.00085 -0.00388 -0.04022 -0.04362 0.98228 D13 0.11837 -0.00435 -0.01551 -0.13047 -0.14599 -0.02762 D14 -3.08968 -0.00460 -0.01724 -0.13907 -0.15633 3.03718 D15 2.23383 -0.00514 -0.02892 -0.13187 -0.16086 2.07297 D16 -0.97422 -0.00538 -0.03066 -0.14047 -0.17120 -1.14542 D17 -1.99741 -0.00434 -0.01989 -0.12436 -0.14417 -2.14158 D18 1.07772 -0.00459 -0.02163 -0.13296 -0.15450 0.92322 D19 0.00875 0.00101 0.00090 0.03601 0.03644 0.04519 D20 -3.09217 0.00168 0.01185 0.02150 0.03309 -3.05909 D21 0.00782 0.00009 0.00197 -0.00414 -0.00258 0.00523 D22 3.13979 -0.00008 0.00112 -0.00666 -0.00592 3.13387 D23 0.00318 -0.00035 -0.00202 -0.00527 -0.00722 -0.00404 D24 -3.14079 0.00071 0.00225 0.01757 0.02018 -3.12061 D25 -3.13563 -0.00070 -0.00291 -0.01486 -0.01780 3.12976 D26 0.00359 0.00036 0.00136 0.00798 0.00961 0.01319 D27 -0.01410 -0.00046 -0.00146 -0.01179 -0.01323 -0.02733 D28 3.13696 -0.00031 -0.00063 -0.00944 -0.01013 3.12683 D29 3.12471 -0.00010 -0.00056 -0.00220 -0.00268 3.12203 D30 -0.00741 0.00004 0.00027 0.00015 0.00042 -0.00700 D31 -3.13609 0.00030 0.00081 0.00916 0.01030 -3.12579 D32 0.00834 -0.00004 -0.00006 -0.00057 -0.00071 0.00763 D33 3.08755 0.00082 0.00283 0.02671 0.02944 3.11699 D34 0.01293 0.00148 0.00477 0.03719 0.04216 0.05509 D35 -0.05167 -0.00025 -0.00154 0.00391 0.00253 -0.04914 D36 -3.12629 0.00041 0.00040 0.01439 0.01525 -3.11103 D37 -3.09566 -0.00153 -0.00196 -0.04433 -0.04611 3.14142 D38 0.00498 -0.00199 -0.01299 -0.02859 -0.04169 -0.03671 D39 -0.01908 -0.00181 -0.00429 -0.05213 -0.05626 -0.07534 D40 3.08156 -0.00227 -0.01531 -0.03638 -0.05184 3.02972 D41 0.00837 0.00008 0.00044 0.00153 0.00188 0.01025 D42 -3.13048 0.00009 0.00041 0.00261 0.00296 -3.12752 D43 3.14074 -0.00004 -0.00030 -0.00075 -0.00101 3.13973 D44 0.00188 -0.00004 -0.00033 0.00032 0.00007 0.00195 D45 0.00259 0.00002 0.00013 -0.00038 -0.00032 0.00227 D46 -3.14093 0.00004 0.00022 0.00006 0.00023 -3.14070 D47 -3.13610 0.00002 0.00012 0.00074 0.00083 -3.13527 D48 0.00356 0.00005 0.00021 0.00119 0.00138 0.00495 D49 -0.00353 0.00000 -0.00013 0.00048 0.00042 -0.00310 D50 3.13716 0.00004 0.00004 0.00066 0.00073 3.13789 D51 -0.00191 0.00002 0.00013 0.00002 0.00014 -0.00178 D52 3.14063 -0.00002 -0.00005 -0.00018 -0.00019 3.14044 D53 3.14142 0.00002 0.00005 -0.00030 -0.00030 3.14112 D54 0.00078 -0.00002 -0.00013 -0.00050 -0.00063 0.00015 D55 -3.14043 -0.00000 0.00003 0.00022 0.00025 -3.14017 D56 0.00200 -0.00002 0.00003 -0.00028 -0.00024 0.00177 D57 -0.00079 0.00003 0.00012 0.00070 0.00083 0.00003 D58 -3.14155 0.00001 0.00012 0.00020 0.00034 -3.14121 D59 -3.14074 -0.00004 -0.00017 -0.00039 -0.00052 -3.14126 D60 0.00007 -0.00002 -0.00011 -0.00008 -0.00016 -0.00009 D61 -0.00006 -0.00001 0.00000 -0.00021 -0.00022 -0.00028 D62 3.14075 0.00001 0.00006 0.00010 0.00014 3.14089 D63 -0.00065 0.00004 0.00014 0.00073 0.00087 0.00022 D64 3.14158 -0.00000 -0.00003 0.00003 0.00000 3.14158 D65 -3.14145 0.00002 0.00009 0.00043 0.00052 -3.14093 D66 0.00077 -0.00002 -0.00009 -0.00027 -0.00035 0.00042 D67 0.00011 -0.00000 0.00002 -0.00022 -0.00020 -0.00008 D68 -3.14112 -0.00001 -0.00002 -0.00028 -0.00030 -3.14142 D69 3.14104 -0.00000 0.00004 0.00010 0.00017 3.14120 D70 -0.00020 -0.00001 -0.00000 0.00004 0.00006 -0.00013 D71 -0.00181 0.00002 -0.00009 0.00115 0.00106 -0.00075 D72 3.14055 0.00001 -0.00010 0.00071 0.00061 3.14117 D73 0.00063 -0.00003 -0.00015 -0.00052 -0.00067 -0.00005 D74 -3.14133 -0.00003 -0.00012 -0.00047 -0.00058 3.14128 D75 3.14158 0.00001 0.00002 0.00018 0.00020 -3.14140 D76 -0.00038 0.00001 0.00005 0.00024 0.00030 -0.00008 D77 -3.14084 -0.00001 -0.00009 -0.00003 -0.00013 -3.14096 D78 1.06143 0.00009 0.00673 -0.01188 -0.00498 1.05644 D79 -1.05998 -0.00012 -0.00708 0.01176 0.00451 -1.05547 D80 3.14120 0.00001 0.00005 0.00021 0.00026 3.14146 D81 1.03971 -0.00131 -0.00531 -0.01271 -0.01804 1.02167 D82 -1.03986 0.00129 0.00518 0.01266 0.01788 -1.02199 D83 -1.04691 0.00019 0.00209 0.00190 0.00395 -1.04295 D84 3.13479 -0.00113 -0.00327 -0.01102 -0.01435 3.12044 D85 1.05522 0.00147 0.00723 0.01436 0.02157 1.07679 D86 1.04605 -0.00015 -0.00188 -0.00143 -0.00328 1.04277 D87 -1.05543 -0.00147 -0.00724 -0.01435 -0.02158 -1.07702 D88 -3.13501 0.00112 0.00325 0.01102 0.01434 -3.12067 D89 1.05321 -0.00001 -0.00124 0.00274 0.00157 1.05478 D90 -1.05253 -0.00001 0.00115 -0.00291 -0.00183 -1.05436 D91 -3.12502 0.00160 0.00572 0.01491 0.02063 -3.10439 D92 1.05242 0.00159 0.00811 0.00925 0.01723 1.06964 D93 -1.05239 -0.00157 -0.00804 -0.00898 -0.01688 -1.06927 D94 3.12505 -0.00158 -0.00565 -0.01464 -0.02028 3.10477 Item Value Threshold Converged? Maximum Force 0.030595 0.000450 NO RMS Force 0.006045 0.000300 NO Maximum Displacement 0.615173 0.001800 NO RMS Displacement 0.202375 0.001200 NO Predicted change in Energy=-1.901572D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 7.008246 -4.830533 2.322365 2 6 0 6.685455 -6.126495 3.048578 3 8 0 7.636736 -5.129792 1.129897 4 7 0 5.021569 -1.979473 1.089098 5 6 0 3.534612 -3.638106 1.949589 6 6 0 4.567540 -4.408780 2.251639 7 7 0 5.847284 -4.018442 1.975384 8 6 0 6.104345 -2.756003 1.421315 9 1 0 7.645362 -4.223532 2.952779 10 1 0 7.617234 -6.640090 3.231781 11 1 0 6.215301 -5.975338 4.009703 12 1 0 6.065415 -6.767281 2.439626 13 1 0 8.447924 -5.548733 1.316438 14 6 0 3.831014 -2.381937 1.327637 15 8 0 7.212855 -2.379613 1.289531 16 7 0 2.791158 -1.611879 1.006805 17 1 0 4.414544 -5.365946 2.699310 18 8 0 2.253312 -4.020608 2.206932 19 1 0 3.026316 -0.742348 0.576677 20 6 0 1.462285 -1.968389 1.247431 21 6 0 1.217781 -3.205649 1.863485 22 6 0 -0.048750 -3.635604 2.138316 23 6 0 0.392153 -1.183943 0.920028 24 6 0 -1.130571 -2.817105 1.795083 25 1 0 -0.189696 -4.592254 2.611444 26 6 0 -0.907227 -1.609878 1.194831 27 8 0 0.444861 0.015880 0.331668 28 1 0 -2.133451 -3.148344 2.008197 29 1 0 -1.703029 -0.944017 0.910932 30 6 0 1.645406 0.644115 -0.036237 31 6 0 1.274601 1.980142 -0.668457 32 1 0 2.192358 0.040435 -0.753369 33 1 0 2.273782 0.813680 0.832390 34 7 0 2.407249 2.770683 -1.111793 35 1 0 0.713529 2.560664 0.047577 36 1 0 0.633435 1.798092 -1.517129 37 1 0 2.944504 2.296660 -1.801921 38 1 0 3.018556 2.998761 -0.360561 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.520229 0.000000 3 O 1.380774 2.362137 0.000000 4 N 3.687327 4.879126 4.094541 0.000000 5 C 3.691474 4.162652 4.441221 2.388001 0.000000 6 C 2.477887 2.840989 3.346361 2.731150 1.323675 7 N 1.458672 2.509614 2.269821 2.371645 2.343880 8 C 2.435694 3.787597 2.840426 1.373233 2.767798 9 H 1.082492 2.133511 2.035751 3.923442 4.271695 10 H 2.114804 1.079608 2.588300 5.748905 5.227210 11 H 2.187796 1.080581 3.320950 5.091352 4.110088 12 H 2.157237 1.079758 2.620269 5.082975 4.054237 13 H 1.897465 2.537797 0.931845 4.952899 5.309615 14 C 4.132785 5.013101 4.698226 1.279179 1.432703 15 O 2.667512 4.172712 2.787228 2.236519 3.943216 16 N 5.465736 6.302075 5.989198 2.261997 2.355241 17 H 2.675078 2.420219 3.591845 3.798612 2.078892 18 O 4.824801 4.978657 5.601031 3.616495 1.361713 19 H 5.967952 6.963378 6.388403 2.402934 3.244790 20 C 6.332854 6.914874 6.937732 3.562821 2.752366 21 C 6.031609 6.311200 6.741177 4.070870 2.358418 22 C 7.159813 7.237584 7.894061 5.436154 3.588329 23 C 7.683545 8.280410 8.252136 4.700314 4.118004 24 C 8.400731 8.579836 9.091572 6.248910 4.739393 25 H 7.207685 7.057810 7.983544 6.025069 3.901144 26 C 8.619668 9.026906 9.240851 5.941246 4.940982 27 O 8.398132 9.168172 8.879086 5.049890 5.051320 28 H 9.300489 9.366156 10.007702 7.307894 5.689485 29 H 9.642794 10.089315 10.237181 6.806184 5.980787 30 C 8.018406 8.986620 8.402018 4.421320 5.084291 31 C 9.391752 10.431263 9.708862 5.727768 6.597463 32 H 7.508612 8.524889 7.740748 3.934355 4.758076 33 H 7.516137 8.517064 8.010908 3.926568 4.759855 34 N 9.525813 10.713147 9.736027 5.851716 7.191354 35 H 9.971355 10.960686 10.404101 6.344826 7.071131 36 H 9.965872 10.966846 10.200419 6.349657 7.070163 37 H 9.182627 10.414970 9.260928 5.563947 7.045815 38 H 9.187686 10.408587 9.466912 5.558452 7.046354 6 7 8 9 10 6 C 0.000000 7 N 1.366171 0.000000 8 C 2.404762 1.402436 0.000000 9 H 3.162104 2.056805 2.621785 0.000000 10 H 3.903851 3.403570 4.544530 2.432773 0.000000 11 H 2.874023 2.846635 4.132334 2.496194 1.735648 12 H 2.800266 2.796286 4.138698 3.038127 1.746948 13 H 4.151081 3.088581 3.647287 2.253415 2.355768 14 C 2.346134 2.676390 2.305804 4.536717 6.007752 15 O 3.469995 2.240746 1.178062 2.520614 4.699736 16 N 3.539464 4.008690 3.529595 5.845583 7.316039 17 H 1.067699 2.095847 3.361621 3.436209 3.487720 18 O 2.346983 3.601424 4.128786 5.447170 6.056704 19 H 4.315507 4.543900 3.773921 6.253006 7.931548 20 C 4.075114 4.894981 4.711612 6.798847 7.977833 21 C 3.580373 4.701643 4.927088 6.598214 7.390576 22 C 4.681963 5.910695 6.256865 7.759404 8.306016 23 C 5.441197 6.237516 5.945737 8.122820 9.344278 24 C 5.933831 7.082808 7.244822 8.962996 9.654191 25 H 4.774350 6.097455 6.663571 7.851152 8.094851 26 C 6.238892 7.213450 7.108237 9.114184 10.105376 27 O 6.345108 6.940009 6.395343 8.757285 10.205661 28 H 6.822847 8.028092 8.267988 9.882987 10.429060 29 H 7.288493 8.221458 8.031119 10.115175 11.166866 30 C 6.269370 6.591042 5.793737 8.284182 9.970070 31 C 7.758140 7.992643 7.079876 9.601329 11.390752 32 H 5.870867 6.105657 5.277589 7.851891 9.483675 33 H 5.877898 6.117659 5.269030 7.663121 9.479886 34 N 8.217313 8.213204 7.115435 9.637303 11.600570 35 H 8.263440 8.564841 7.695128 10.125009 11.935416 36 H 8.258696 8.556514 7.700980 10.266798 11.938530 37 H 8.001783 7.910416 6.775194 9.339066 11.271116 38 H 8.005911 7.918300 6.768640 9.194948 11.267662 11 12 13 14 15 11 H 0.000000 12 H 1.764875 0.000000 13 H 3.524241 2.902199 0.000000 14 C 5.078467 5.045820 5.598623 0.000000 15 O 4.617758 4.678778 3.401389 3.382056 0.000000 16 N 6.307292 6.273109 6.898818 1.333126 4.496749 17 H 2.308943 2.180952 4.267774 3.335611 4.328533 18 O 4.771616 4.704305 6.442155 2.438759 5.303919 19 H 7.024207 7.000465 7.283023 1.974774 4.551472 20 C 6.802716 6.755701 7.850018 2.405896 5.765408 21 C 6.103494 6.042906 7.619991 2.791885 6.078870 22 C 6.943686 6.876132 8.748086 4.157097 7.418143 23 C 8.149394 8.103625 9.170822 3.664301 6.934560 24 C 8.297037 8.234169 9.971884 5.002520 8.370169 25 H 6.700152 6.624702 8.786374 4.764428 7.838431 26 C 8.815393 8.761624 10.151267 4.802567 8.157033 27 O 9.095087 9.057890 9.797127 4.267026 7.243039 28 H 9.038782 8.972415 10.872253 6.051891 9.405363 29 H 9.880108 9.828328 11.153910 5.732966 9.038653 30 C 9.003929 8.977481 9.298137 3.974170 6.472795 31 C 10.468303 10.446506 10.586800 5.435750 7.622600 32 H 8.663743 8.458178 8.640313 3.589382 5.935946 33 H 8.468864 8.627320 8.878887 3.589180 5.899198 34 N 10.826997 10.815152 10.564031 5.876004 7.442160 35 H 10.900975 11.017038 11.277996 5.982188 8.257724 36 H 11.051213 10.887053 11.093745 5.982462 8.283678 37 H 10.625397 10.482644 10.077797 5.698185 7.045809 38 H 10.481071 10.606600 10.264016 5.697545 7.017254 16 17 18 19 20 16 N 0.000000 17 H 4.426395 0.000000 18 O 2.744369 2.592932 0.000000 19 H 0.998195 5.273557 3.741958 0.000000 20 C 1.396748 4.729395 2.399576 2.097446 0.000000 21 C 2.397815 3.947756 1.361777 3.315799 1.403608 22 C 3.666178 4.819729 2.335043 4.501742 2.420023 23 C 2.438418 6.069153 3.628595 2.692900 1.366650 24 C 4.177788 6.169483 3.615066 4.803003 2.782651 25 H 4.510321 4.669620 2.541397 5.413390 3.387365 26 C 3.703163 6.685264 4.101826 4.075228 2.397058 27 O 2.934368 7.094234 4.804200 2.701638 2.410622 28 H 5.255025 6.947779 4.477055 5.870371 3.860101 29 H 4.544552 7.757349 5.176646 4.745430 3.343918 30 C 2.736822 7.160459 5.211621 2.050574 2.916593 31 C 4.243708 8.669839 6.725677 3.468547 4.392806 32 H 2.487350 6.788818 5.025849 1.754211 2.927726 33 H 2.486249 6.801178 5.025945 1.747261 2.927575 34 N 4.882898 9.206436 7.560374 3.946589 5.377518 35 H 4.758862 9.141134 7.095553 4.066794 4.744745 36 H 4.759612 9.132282 7.095766 4.069857 4.745120 37 H 4.815510 9.007643 7.513756 3.860051 5.448502 38 H 4.814499 9.015537 7.513265 3.856731 5.447954 21 22 23 24 25 21 C 0.000000 22 C 1.365465 0.000000 23 C 2.378880 2.772953 0.000000 24 C 2.381261 1.399317 2.398255 0.000000 25 H 2.112608 1.076520 3.849159 2.168605 0.000000 26 C 2.740300 2.393891 1.394750 1.366595 3.378789 27 O 3.649947 4.103775 1.337356 3.556596 5.180245 28 H 3.354845 2.144838 3.379595 1.077453 2.495388 29 H 3.814901 3.389359 2.108895 2.148928 4.300181 30 C 4.314219 5.090662 2.413894 4.799982 6.147957 31 C 5.771168 6.416061 3.648757 5.904867 7.489880 32 H 4.281913 5.186296 2.745924 5.069714 6.201448 33 H 4.281740 5.186109 2.745670 5.069418 6.201442 34 N 6.781124 7.591815 4.881390 7.224228 8.649824 35 H 6.066478 6.583768 3.858307 5.947678 7.652024 36 H 6.066913 6.584277 3.858819 5.948319 7.652397 37 H 6.833168 7.725076 5.102754 7.462927 8.761173 38 H 6.832560 7.724478 5.102246 7.462329 8.760663 26 27 28 29 30 26 C 0.000000 27 O 2.283918 0.000000 28 H 2.128865 4.412568 0.000000 29 H 1.075765 2.422887 2.499663 0.000000 30 C 3.621043 1.404045 5.730813 3.825090 0.000000 31 C 4.595700 2.355216 6.714213 4.462225 1.523866 32 H 4.015775 2.057098 6.042117 4.348918 1.085295 33 H 4.015447 2.057221 6.041842 4.348643 1.085413 34 N 5.957816 3.677429 8.086233 5.897863 2.501902 35 H 4.619141 2.574649 6.673987 4.343722 2.132740 36 H 4.619808 2.574857 6.674639 4.344387 2.132789 37 H 6.251192 4.000297 8.363654 6.281809 2.745215 38 H 6.250646 4.000083 8.363079 6.281366 2.745011 31 32 33 34 35 31 C 0.000000 32 H 2.147546 0.000000 33 H 2.147449 1.766117 0.000000 34 N 1.450653 2.762046 2.761797 0.000000 35 H 1.079125 3.029852 2.470278 2.063233 0.000000 36 H 1.079111 2.470411 3.029859 2.063164 1.742479 37 H 2.042916 2.599181 3.096562 0.994795 2.909912 38 H 2.042980 3.096546 2.598538 0.995021 2.381524 36 37 38 36 H 0.000000 37 H 2.381327 0.000000 38 H 2.909993 1.604976 0.000000 Stoichiometry C14H16N4O4 Framework group C1[X(C14H16N4O4)] Deg. of freedom 108 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.620662 -0.353330 -0.161767 2 6 0 5.319506 0.994834 -0.233649 3 8 0 5.015591 -1.001706 0.991566 4 7 0 1.102582 -1.457019 -0.124824 5 6 0 1.160484 0.929707 -0.072503 6 6 0 2.483654 0.898987 -0.092312 7 7 0 3.164514 -0.285309 -0.109515 8 6 0 2.474149 -1.504399 -0.173078 9 1 0 4.881828 -0.931920 -1.038587 10 1 0 6.383376 0.811826 -0.249225 11 1 0 5.083460 1.554534 -1.127335 12 1 0 5.096613 1.593207 0.637067 13 1 0 5.930784 -1.169798 0.941560 14 6 0 0.488819 -0.335795 -0.075310 15 8 0 3.064799 -2.515617 -0.301156 16 7 0 -0.843474 -0.307269 -0.037807 17 1 0 3.045287 1.806810 -0.072147 18 8 0 0.469469 2.102653 -0.041531 19 1 0 -1.285391 -1.202301 -0.042401 20 6 0 -1.590312 0.872415 0.000685 21 6 0 -0.891711 2.089812 -0.003303 22 6 0 -1.538840 3.291698 0.031191 23 6 0 -2.955921 0.908199 0.040238 24 6 0 -2.937508 3.306183 0.071253 25 1 0 -0.962615 4.201008 0.027306 26 6 0 -3.630604 2.128397 0.075546 27 8 0 -3.772359 -0.150976 0.050089 28 1 0 -3.456502 4.250005 0.098662 29 1 0 -4.705045 2.084502 0.105885 30 6 0 -3.316339 -1.478543 0.019206 31 6 0 -4.548746 -2.374533 0.042453 32 1 0 -2.693506 -1.692349 0.881894 33 1 0 -2.744202 -1.668793 -0.883338 34 7 0 -4.259609 -3.795812 0.014910 35 1 0 -5.168622 -2.136568 -0.808216 36 1 0 -5.118656 -2.160244 0.933386 37 1 0 -3.716527 -4.080274 0.798339 38 1 0 -3.762131 -4.058398 -0.805840 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4624344 0.1626743 0.1219414 Standard basis: 6-31G(d) (6D, 7F) There are 362 symmetry adapted cartesian basis functions of A symmetry. There are 362 symmetry adapted basis functions of A symmetry. 362 basis functions, 680 primitive gaussians, 362 cartesian basis functions 80 alpha electrons 80 beta electrons nuclear repulsion energy 1815.9209411258 Hartrees. NAtoms= 38 NActive= 38 NUniq= 38 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 362 RedAO= T EigKep= 3.00D-04 NBF= 362 NBsUse= 362 1.00D-06 EigRej= -1.00D+00 NBFU= 362 Initial guess from the checkpoint file: "gau.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999856 0.002073 0.000434 -0.016841 Ang= 1.95 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1056.66828202 A.U. after 15 cycles NFock= 15 Conv=0.55D-08 -V/T= 2.0009 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002988789 0.002725623 0.003401394 2 6 -0.004218655 0.002664268 0.002569343 3 8 -0.011322713 0.000641107 -0.011310615 4 7 0.003368471 0.001281834 -0.003406022 5 6 -0.000137794 0.002370592 -0.001412359 6 6 0.000329683 -0.007075053 -0.001562084 7 7 -0.000570290 -0.004027477 0.006749166 8 6 -0.024019725 -0.001147836 0.005705717 9 1 0.000716843 0.002013342 -0.002286511 10 1 0.003218754 -0.002049056 0.000165734 11 1 -0.001856946 0.001621407 0.002462977 12 1 -0.000470938 -0.002537298 -0.001484933 13 1 0.018404107 -0.006082054 0.000666224 14 6 -0.000079683 -0.009264465 0.005576222 15 8 0.031076870 0.009231926 -0.002300774 16 7 0.008501427 0.013143368 -0.007155593 17 1 0.000220282 -0.000392577 0.000804714 18 8 -0.004715686 -0.002882732 0.002016647 19 1 0.001666822 -0.016905501 0.008164547 20 6 0.004496254 -0.014516915 0.006879296 21 6 0.005782221 0.002962379 -0.001865228 22 6 -0.008932230 -0.001122875 0.001016176 23 6 -0.014467165 0.000629221 0.000347862 24 6 0.002300558 -0.007930301 0.003759539 25 1 0.000689909 0.002240648 -0.001121991 26 6 -0.003021382 0.001612813 -0.000626517 27 8 0.006328093 0.013482303 -0.006824158 28 1 0.002007625 0.001355004 -0.000770511 29 1 0.000119126 -0.002514115 0.001222309 30 6 -0.006207499 0.012569786 -0.005868707 31 6 0.005403496 0.001259477 -0.000892027 32 1 -0.003094543 0.002881973 -0.003279764 33 1 -0.003023666 0.004605194 -0.000043182 34 7 -0.006332787 -0.000443687 0.000769670 35 1 -0.002758090 0.000880188 0.001575022 36 1 -0.002914688 -0.000601614 -0.001423697 37 1 0.003041786 -0.002892548 -0.005308093 38 1 0.003460943 0.002213651 0.005090207 ------------------------------------------------------------------- Cartesian Forces: Max 0.031076870 RMS 0.006507693 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.074627817 RMS 0.009808484 Search for a local minimum. Step number 3 out of a maximum of 211 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -7.10D-03 DEPred=-1.90D-02 R= 3.73D-01 Trust test= 3.73D-01 RLast= 5.34D-01 DXMaxT set to 5.05D-01 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00312 0.00814 0.00854 0.00862 Eigenvalues --- 0.01237 0.01267 0.01293 0.01354 0.01508 Eigenvalues --- 0.01544 0.01680 0.01734 0.01740 0.01850 Eigenvalues --- 0.01929 0.01983 0.02077 0.02123 0.02144 Eigenvalues --- 0.02211 0.02287 0.02353 0.02549 0.02571 Eigenvalues --- 0.02704 0.03880 0.03998 0.04747 0.05115 Eigenvalues --- 0.05369 0.05403 0.05473 0.05801 0.05943 Eigenvalues --- 0.08230 0.09701 0.11170 0.13036 0.13585 Eigenvalues --- 0.14924 0.15996 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16041 Eigenvalues --- 0.16343 0.17799 0.19001 0.20320 0.22079 Eigenvalues --- 0.22150 0.22588 0.23491 0.23632 0.23694 Eigenvalues --- 0.24915 0.24931 0.24982 0.24993 0.24999 Eigenvalues --- 0.24999 0.25318 0.27810 0.29032 0.30360 Eigenvalues --- 0.33521 0.33603 0.33630 0.33685 0.33762 Eigenvalues --- 0.33853 0.33883 0.34511 0.34903 0.36005 Eigenvalues --- 0.36378 0.36495 0.36932 0.37205 0.38399 Eigenvalues --- 0.38757 0.38960 0.39065 0.39152 0.39599 Eigenvalues --- 0.40384 0.42673 0.42823 0.43211 0.43645 Eigenvalues --- 0.45343 0.46099 0.47046 0.47866 0.50537 Eigenvalues --- 0.54346 0.56624 0.57300 0.57559 0.58836 Eigenvalues --- 0.70050 0.78699 0.96108 RFO step: Lambda=-1.94938198D-02 EMin= 2.30194210D-03 Quartic linear search produced a step of -0.35264. Iteration 1 RMS(Cart)= 0.22390750 RMS(Int)= 0.00686905 Iteration 2 RMS(Cart)= 0.01811149 RMS(Int)= 0.00005982 Iteration 3 RMS(Cart)= 0.00016262 RMS(Int)= 0.00004634 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00004634 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87282 0.00274 0.00773 -0.00356 0.00417 2.87699 R2 2.60928 0.01360 0.02692 -0.01914 0.00778 2.61706 R3 2.75649 0.00035 -0.00084 0.00596 0.00512 2.76161 R4 2.04561 0.00022 0.00131 -0.00013 0.00118 2.04679 R5 2.04016 0.00378 0.00601 -0.00104 0.00497 2.04514 R6 2.04200 0.00323 0.00620 -0.00336 0.00284 2.04484 R7 2.04045 0.00261 0.00654 -0.00495 0.00159 2.04204 R8 1.76093 0.01889 0.02265 -0.00921 0.01344 1.77437 R9 2.59503 0.00368 0.01051 -0.00737 0.00314 2.59817 R10 2.41730 0.00810 -0.00145 0.01303 0.01160 2.42889 R11 2.50138 0.00641 0.00144 0.00846 0.00992 2.51130 R12 2.70742 -0.00254 -0.00077 0.00120 0.00049 2.70790 R13 2.57327 -0.00203 -0.00026 0.00155 0.00136 2.57462 R14 2.58169 0.00354 0.01991 -0.02350 -0.00361 2.57808 R15 2.01766 0.00066 -0.00233 0.00310 0.00077 2.01843 R16 2.65022 0.00674 -0.00594 0.02211 0.01615 2.66636 R17 2.22622 0.03245 0.02139 -0.00521 0.01618 2.24239 R18 2.51924 0.01402 0.02209 -0.01283 0.00923 2.52847 R19 1.88631 -0.01785 -0.01252 0.00173 -0.01079 1.87553 R20 2.63947 0.01826 0.02253 -0.01078 0.01168 2.65115 R21 2.57339 0.00067 -0.01192 0.01915 0.00727 2.58065 R22 2.65244 0.01119 0.03270 -0.03978 -0.00715 2.64529 R23 2.58259 0.04678 0.00283 0.04348 0.04628 2.62888 R24 2.58036 0.00127 -0.01467 0.02472 0.01005 2.59040 R25 2.64433 -0.01329 0.01079 -0.03775 -0.02692 2.61740 R26 2.03433 -0.00257 -0.00579 0.00358 -0.00221 2.03212 R27 2.63570 0.00781 0.02590 -0.02641 -0.00051 2.63518 R28 2.52724 0.03735 0.03708 -0.01503 0.02205 2.54928 R29 2.58249 -0.00063 -0.01662 0.02494 0.00835 2.59084 R30 2.03609 -0.00244 -0.00611 0.00460 -0.00150 2.03459 R31 2.03290 -0.00197 -0.00564 0.00372 -0.00192 2.03098 R32 2.65326 0.00099 -0.00143 0.00180 0.00037 2.65363 R33 2.87969 0.00047 0.00337 -0.00402 -0.00065 2.87904 R34 2.05091 -0.00100 0.00326 -0.00470 -0.00144 2.04947 R35 2.05113 -0.00107 0.00311 -0.00457 -0.00146 2.04967 R36 2.74134 -0.00065 0.00593 -0.01245 -0.00651 2.73482 R37 2.03925 0.00295 0.00620 -0.00344 0.00276 2.04201 R38 2.03922 0.00295 0.00616 -0.00336 0.00279 2.04202 R39 1.87989 0.00670 0.01054 -0.00519 0.00534 1.88524 R40 1.88032 0.00648 0.01017 -0.00499 0.00519 1.88550 A1 1.90122 0.00197 -0.00104 0.01054 0.00945 1.91066 A2 2.00341 -0.00355 -0.00743 0.00751 0.00009 2.00349 A3 1.90159 0.00126 0.00337 -0.00465 -0.00134 1.90025 A4 1.85199 0.00192 0.01586 -0.02077 -0.00495 1.84704 A5 1.93541 -0.00090 -0.01275 0.02498 0.01219 1.94760 A6 1.87003 -0.00077 0.00153 -0.01670 -0.01525 1.85478 A7 1.87900 0.00004 0.00611 -0.01224 -0.00619 1.87281 A8 1.98016 -0.00175 -0.01402 0.02087 0.00694 1.98710 A9 1.93738 0.00122 -0.00536 0.01407 0.00884 1.94621 A10 1.86620 0.00089 0.00939 -0.01599 -0.00669 1.85951 A11 1.88493 -0.00086 0.00616 -0.01718 -0.01102 1.87391 A12 1.91218 0.00045 -0.00109 0.00688 0.00601 1.91819 A13 1.89736 0.00569 -0.00340 0.03594 0.03253 1.92989 A14 2.10695 0.00173 0.00044 0.00705 0.00741 2.11436 A15 2.03544 0.00266 0.01220 -0.01600 -0.00387 2.03157 A16 2.12657 0.00105 -0.00704 0.01638 0.00930 2.13586 A17 2.12115 -0.00371 -0.00515 -0.00046 -0.00552 2.11564 A18 2.11588 -0.00118 -0.00627 0.00923 0.00291 2.11879 A19 2.10111 0.00087 -0.00221 0.00376 0.00160 2.10271 A20 2.06593 0.00031 0.00857 -0.01347 -0.00486 2.06108 A21 2.13931 0.00210 -0.00573 0.02246 0.01678 2.15610 A22 2.03672 -0.00238 0.01250 -0.03347 -0.02093 2.01580 A23 2.10457 0.00029 -0.00652 0.01053 0.00392 2.10849 A24 2.04888 -0.00179 0.00785 -0.02030 -0.01257 2.03631 A25 2.13436 0.00276 -0.01212 0.03255 0.02045 2.15481 A26 2.09934 -0.00095 0.00422 -0.01175 -0.00751 2.09182 A27 2.15240 -0.00177 -0.00697 0.00566 -0.00131 2.15108 A28 2.09365 -0.00167 -0.00136 0.00213 0.00079 2.09444 A29 2.03707 0.00344 0.00834 -0.00780 0.00052 2.03759 A30 2.00769 -0.00748 0.00446 -0.02441 -0.01988 1.98780 A31 2.15701 0.00355 -0.00578 0.01523 0.00932 2.16633 A32 2.11848 0.00392 0.00132 0.00916 0.01055 2.12903 A33 2.09411 0.00426 0.01139 -0.01309 -0.00157 2.09254 A34 2.05594 -0.01783 -0.01283 -0.00627 -0.01919 2.03675 A35 2.16181 0.02776 0.01768 0.01070 0.02848 2.19029 A36 2.06543 -0.00992 -0.00486 -0.00442 -0.00929 2.05614 A37 2.10106 0.01029 0.00403 0.01237 0.01641 2.11747 A38 2.05571 -0.01773 -0.00364 -0.02841 -0.03202 2.02368 A39 2.12642 0.00744 -0.00038 0.01604 0.01561 2.14204 A40 2.07549 0.00307 0.00503 -0.00732 -0.00227 2.07322 A41 2.08256 -0.00190 0.00294 -0.00756 -0.00463 2.07793 A42 2.12513 -0.00117 -0.00797 0.01487 0.00690 2.13203 A43 2.10250 -0.01470 -0.00533 -0.01619 -0.02156 2.08094 A44 2.20123 0.05425 0.02935 0.03253 0.06190 2.26313 A45 1.97945 -0.03955 -0.02402 -0.01635 -0.04034 1.93911 A46 2.09221 0.00245 0.00033 -0.00284 -0.00245 2.08975 A47 2.08433 -0.00049 0.00155 0.00132 0.00284 2.08717 A48 2.10665 -0.00196 -0.00188 0.00152 -0.00038 2.10627 A49 2.10432 0.01166 0.00521 0.01473 0.01996 2.12428 A50 2.03549 -0.00381 0.00746 -0.01725 -0.00980 2.02570 A51 2.14337 -0.00785 -0.01267 0.00252 -0.01016 2.13321 A52 2.15365 0.07463 0.00689 0.11524 0.12212 2.27578 A53 1.86810 -0.00201 0.01095 -0.02731 -0.01645 1.85164 A54 1.93390 0.00194 -0.00408 0.01070 0.00650 1.94040 A55 1.93395 0.00195 -0.00406 0.01063 0.00644 1.94039 A56 1.91364 -0.00300 -0.00496 0.00098 -0.00398 1.90965 A57 1.91338 -0.00308 -0.00490 0.00061 -0.00431 1.90908 A58 1.90068 0.00395 0.00696 0.00392 0.01088 1.91156 A59 1.99828 -0.00095 -0.01643 0.02218 0.00580 2.00408 A60 1.89956 -0.00008 0.00180 -0.00276 -0.00092 1.89864 A61 1.89965 -0.00010 0.00190 -0.00304 -0.00112 1.89853 A62 1.89186 0.00094 0.00242 0.00281 0.00531 1.89717 A63 1.89178 0.00095 0.00257 0.00255 0.00519 1.89697 A64 1.87934 -0.00076 0.00876 -0.02468 -0.01587 1.86347 A65 1.95413 0.00010 -0.00718 0.01430 0.00712 1.96125 A66 1.95397 0.00014 -0.00699 0.01412 0.00714 1.96111 A67 1.87674 0.00050 0.00671 -0.00635 0.00037 1.87711 D1 1.05084 -0.00011 -0.00673 0.01404 0.00730 1.05815 D2 3.11225 -0.00001 0.00044 -0.00153 -0.00101 3.11124 D3 -1.00876 0.00021 -0.01481 0.03430 0.01944 -0.98933 D4 3.12404 0.00146 0.00792 -0.00009 0.00781 3.13185 D5 -1.09774 0.00156 0.01508 -0.01567 -0.00050 -1.09824 D6 1.06443 0.00179 -0.00017 0.02016 0.01995 1.08438 D7 -1.06256 -0.00097 0.00738 -0.01999 -0.01265 -1.07521 D8 0.99885 -0.00087 0.01455 -0.03557 -0.02096 0.97789 D9 -3.12217 -0.00065 -0.00070 0.00026 -0.00051 -3.12268 D10 -1.11031 -0.00307 0.01952 -0.08617 -0.06670 -1.17701 D11 3.00720 -0.00110 0.01931 -0.08868 -0.06926 2.93794 D12 0.98228 -0.00081 0.01538 -0.06982 -0.05451 0.92777 D13 -0.02762 -0.00413 0.05148 -0.20910 -0.15760 -0.18523 D14 3.03718 -0.00397 0.05513 -0.21599 -0.16087 2.87631 D15 2.07297 -0.00245 0.05673 -0.20594 -0.14917 1.92380 D16 -1.14542 -0.00229 0.06037 -0.21283 -0.15244 -1.29785 D17 -2.14158 -0.00290 0.05084 -0.19586 -0.14504 -2.28663 D18 0.92322 -0.00274 0.05448 -0.20275 -0.14831 0.77491 D19 0.04519 0.00092 -0.01285 0.04705 0.03428 0.07947 D20 -3.05909 0.00042 -0.01167 0.03202 0.02031 -3.03878 D21 0.00523 -0.00036 0.00091 -0.00784 -0.00696 -0.00173 D22 3.13387 -0.00021 0.00209 -0.00874 -0.00667 3.12720 D23 -0.00404 0.00018 0.00255 -0.00383 -0.00126 -0.00530 D24 -3.12061 0.00016 -0.00712 0.01916 0.01203 -3.10858 D25 3.12976 -0.00001 0.00628 -0.01556 -0.00932 3.12044 D26 0.01319 -0.00003 -0.00339 0.00742 0.00397 0.01716 D27 -0.02733 -0.00025 0.00467 -0.01565 -0.01100 -0.03833 D28 3.12683 -0.00037 0.00357 -0.01484 -0.01128 3.11555 D29 3.12203 -0.00009 0.00095 -0.00403 -0.00310 3.11892 D30 -0.00700 -0.00020 -0.00015 -0.00322 -0.00338 -0.01038 D31 -3.12579 0.00032 -0.00363 0.01409 0.01044 -3.11535 D32 0.00763 0.00015 0.00025 0.00172 0.00200 0.00963 D33 3.11699 0.00057 -0.01038 0.03628 0.02597 -3.14023 D34 0.05509 0.00051 -0.01487 0.04527 0.03041 0.08550 D35 -0.04914 0.00060 -0.00089 0.01397 0.01307 -0.03607 D36 -3.11103 0.00054 -0.00538 0.02296 0.01752 -3.09352 D37 3.14142 -0.00124 0.01626 -0.05984 -0.04353 3.09788 D38 -0.03671 -0.00066 0.01470 -0.04413 -0.02946 -0.06616 D39 -0.07534 -0.00099 0.01984 -0.06597 -0.04606 -0.12140 D40 3.02972 -0.00042 0.01828 -0.05026 -0.03199 2.99774 D41 0.01025 -0.00005 -0.00066 0.00067 0.00005 0.01030 D42 -3.12752 0.00002 -0.00104 0.00338 0.00236 -3.12517 D43 3.13973 0.00005 0.00036 -0.00007 0.00030 3.14003 D44 0.00195 0.00013 -0.00002 0.00263 0.00261 0.00456 D45 0.00227 -0.00002 0.00011 -0.00061 -0.00049 0.00179 D46 -3.14070 -0.00003 -0.00008 -0.00035 -0.00042 -3.14112 D47 -3.13527 0.00009 -0.00029 0.00232 0.00206 -3.13320 D48 0.00495 0.00007 -0.00049 0.00259 0.00213 0.00707 D49 -0.00310 -0.00002 -0.00015 0.00043 0.00027 -0.00283 D50 3.13789 -0.00005 -0.00026 0.00010 -0.00015 3.13774 D51 -0.00178 -0.00005 -0.00005 -0.00101 -0.00106 -0.00284 D52 3.14044 -0.00001 0.00007 -0.00066 -0.00060 3.13984 D53 3.14112 -0.00007 0.00011 -0.00127 -0.00115 3.13996 D54 0.00015 -0.00003 0.00022 -0.00092 -0.00069 -0.00055 D55 -3.14017 0.00004 -0.00009 0.00071 0.00061 -3.13956 D56 0.00177 0.00006 0.00008 0.00051 0.00059 0.00235 D57 0.00003 0.00002 -0.00029 0.00097 0.00067 0.00070 D58 -3.14121 0.00004 -0.00012 0.00078 0.00064 -3.14057 D59 -3.14126 0.00005 0.00018 0.00034 0.00051 -3.14075 D60 -0.00009 0.00003 0.00006 0.00039 0.00044 0.00034 D61 -0.00028 0.00002 0.00008 0.00001 0.00009 -0.00019 D62 3.14089 0.00000 -0.00005 0.00006 0.00002 3.14091 D63 0.00022 0.00000 -0.00031 0.00084 0.00054 0.00076 D64 3.14158 -0.00001 -0.00000 -0.00012 -0.00012 3.14146 D65 -3.14093 0.00002 -0.00018 0.00080 0.00062 -3.14032 D66 0.00042 0.00001 0.00012 -0.00016 -0.00004 0.00038 D67 -0.00008 0.00001 0.00007 -0.00013 -0.00006 -0.00015 D68 -3.14142 -0.00000 0.00011 -0.00029 -0.00018 3.14158 D69 3.14120 0.00000 -0.00006 0.00005 -0.00003 3.14118 D70 -0.00013 -0.00001 -0.00002 -0.00011 -0.00014 -0.00028 D71 -0.00075 -0.00008 -0.00037 -0.00022 -0.00059 -0.00134 D72 3.14117 -0.00006 -0.00022 -0.00040 -0.00061 3.14056 D73 -0.00005 -0.00002 0.00024 -0.00080 -0.00056 -0.00060 D74 3.14128 -0.00001 0.00020 -0.00063 -0.00043 3.14085 D75 -3.14140 -0.00000 -0.00007 0.00018 0.00011 -3.14129 D76 -0.00008 0.00001 -0.00011 0.00035 0.00024 0.00016 D77 -3.14096 -0.00007 0.00004 -0.00135 -0.00131 3.14091 D78 1.05644 0.00370 0.00176 0.00804 0.00985 1.06630 D79 -1.05547 -0.00391 -0.00159 -0.01124 -0.01289 -1.06835 D80 3.14146 -0.00001 -0.00009 0.00021 0.00012 3.14157 D81 1.02167 -0.00051 0.00636 -0.01642 -0.01004 1.01163 D82 -1.02199 0.00050 -0.00630 0.01630 0.00998 -1.01201 D83 -1.04295 -0.00055 -0.00139 -0.00254 -0.00389 -1.04685 D84 3.12044 -0.00106 0.00506 -0.01917 -0.01405 3.10639 D85 1.07679 -0.00005 -0.00761 0.01355 0.00597 1.08276 D86 1.04277 0.00056 0.00116 0.00325 0.00436 1.04713 D87 -1.07702 0.00006 0.00761 -0.01338 -0.00580 -1.08282 D88 -3.12067 0.00107 -0.00506 0.01933 0.01422 -3.10645 D89 1.05478 0.00040 -0.00055 0.00592 0.00536 1.06015 D90 -1.05436 -0.00041 0.00065 -0.00607 -0.00542 -1.05978 D91 -3.10439 0.00035 -0.00727 0.01936 0.01210 -3.09229 D92 1.06964 -0.00046 -0.00608 0.00737 0.00132 1.07096 D93 -1.06927 0.00047 0.00595 -0.00696 -0.00103 -1.07030 D94 3.10477 -0.00034 0.00715 -0.01895 -0.01181 3.09295 Item Value Threshold Converged? Maximum Force 0.074628 0.000450 NO RMS Force 0.009808 0.000300 NO Maximum Displacement 0.918270 0.001800 NO RMS Displacement 0.234457 0.001200 NO Predicted change in Energy=-1.478316D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 7.050805 -5.042471 2.357452 2 6 0 6.718782 -6.248770 3.224869 3 8 0 7.554272 -5.472923 1.141248 4 7 0 5.179845 -2.103272 1.170519 5 6 0 3.609868 -3.719501 1.975492 6 6 0 4.614960 -4.531239 2.286788 7 7 0 5.910902 -4.186216 2.036379 8 6 0 6.233935 -2.909207 1.530653 9 1 0 7.761280 -4.417114 2.884038 10 1 0 7.638617 -6.797997 3.378154 11 1 0 6.346001 -5.991721 4.207654 12 1 0 6.024857 -6.913366 2.730424 13 1 0 8.391192 -5.882578 1.256950 14 6 0 3.964286 -2.468649 1.372885 15 8 0 7.369564 -2.573128 1.456706 16 7 0 2.956161 -1.659128 1.028462 17 1 0 4.423426 -5.492541 2.711132 18 8 0 2.307386 -4.053899 2.194447 19 1 0 3.249210 -0.804980 0.616657 20 6 0 1.600746 -1.961886 1.226932 21 6 0 1.312713 -3.193498 1.826666 22 6 0 0.032574 -3.613046 2.080177 23 6 0 0.530989 -1.143041 0.879962 24 6 0 -1.021991 -2.786279 1.729790 25 1 0 -0.120900 -4.571400 2.543191 26 6 0 -0.769244 -1.574564 1.140261 27 8 0 0.531478 0.073923 0.297843 28 1 0 -2.032699 -3.103081 1.922914 29 1 0 -1.556571 -0.902324 0.851647 30 6 0 1.600606 0.877702 -0.129705 31 6 0 0.974512 2.139911 -0.709317 32 1 0 2.183157 0.379275 -0.896786 33 1 0 2.246399 1.144508 0.699878 34 7 0 1.921321 3.111887 -1.212526 35 1 0 0.368272 2.608949 0.052353 36 1 0 0.306340 1.860124 -1.511151 37 1 0 2.481482 2.747974 -1.953498 38 1 0 2.539468 3.442566 -0.502538 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522435 0.000000 3 O 1.384890 2.375176 0.000000 4 N 3.680786 4.875842 4.122294 0.000000 5 C 3.706236 4.198034 4.396450 2.392699 0.000000 6 C 2.489918 2.873322 3.292201 2.731332 1.328921 7 N 1.461382 2.513823 2.271022 2.371247 2.348677 8 C 2.429339 3.775994 2.909908 1.374893 2.782118 9 H 1.083116 2.134931 2.048146 3.867017 4.306546 10 H 2.114055 1.082240 2.601285 5.741050 5.260742 11 H 2.195694 1.082084 3.336453 5.069925 4.199041 12 H 2.166085 1.080599 2.634287 5.126827 4.074661 13 H 1.927050 2.608402 0.938957 4.960179 5.296816 14 C 4.137696 5.030547 4.686930 1.285316 1.432961 15 O 2.647755 4.130408 2.922746 2.257772 3.964672 16 N 5.475338 6.328217 5.974979 2.272051 2.359944 17 H 2.689010 2.470722 3.502445 3.799053 2.084877 18 O 4.848078 5.033850 5.536485 3.619999 1.362433 19 H 5.953051 6.962439 6.371691 2.391585 3.235884 20 C 6.361699 6.968746 6.912250 3.582335 2.772386 21 C 6.051952 6.365158 6.680017 4.071097 2.361303 22 C 7.167684 7.277550 7.804913 5.440707 3.580409 23 C 7.739285 8.357981 8.254856 4.755873 4.161470 24 C 8.405617 8.610672 9.006482 6.264348 4.731321 25 H 7.189559 7.075274 7.854072 6.006146 3.868675 26 C 8.640665 9.069968 9.191198 5.972613 4.947220 27 O 8.539385 9.318082 8.988796 5.206636 5.165371 28 H 9.298392 9.390361 9.906421 7.320281 5.676382 29 H 9.669291 10.134009 10.197142 6.850056 5.990961 30 C 8.422533 9.393376 8.797267 4.836088 5.440889 31 C 9.895101 10.901579 10.230986 6.262844 6.963190 32 H 7.979937 9.027232 8.200651 4.406465 5.204369 33 H 8.006783 9.002131 8.494629 4.401669 5.210070 34 N 10.273748 11.416130 10.534199 6.595057 7.725446 35 H 10.417002 11.351344 10.869266 6.826899 7.365846 36 H 10.397101 11.371168 10.646188 6.830148 7.362214 37 H 10.007699 11.212119 10.143658 6.369870 7.651043 38 H 10.026343 11.192954 10.360320 6.366084 7.653862 6 7 8 9 10 6 C 0.000000 7 N 1.364262 0.000000 8 C 2.413257 1.410979 0.000000 9 H 3.204538 2.048350 2.537365 0.000000 10 H 3.933417 3.406869 4.528695 2.434707 0.000000 11 H 2.969720 2.857200 4.084212 2.496870 1.734649 12 H 2.803418 2.816386 4.185267 3.044673 1.742723 13 H 4.140847 3.104351 3.683695 2.278550 2.429788 14 C 2.347951 2.679473 2.317388 4.527390 6.022048 15 O 3.480098 2.250727 1.186622 2.364531 4.649072 16 N 3.547396 4.016536 3.543824 5.842843 7.338556 17 H 1.068108 2.091497 3.368247 3.511084 3.533637 18 O 2.358236 3.609407 4.143516 5.509303 6.111731 19 H 4.305766 4.531333 3.764538 6.208648 7.925214 20 C 4.100043 4.917346 4.738787 6.835666 8.029421 21 C 3.592506 4.708801 4.938306 6.648254 7.444232 22 C 4.678037 5.906368 6.265321 7.811889 8.347487 23 C 5.489796 6.288217 6.005525 8.186146 9.420078 24 C 5.927086 7.079465 7.259699 9.007650 9.685924 25 H 4.742966 6.065299 6.646205 7.891054 8.115725 26 C 6.248688 7.228284 7.139901 9.159185 10.148129 27 O 6.468249 7.078806 6.552625 8.895384 10.354855 28 H 6.809069 8.017909 8.278206 9.928367 10.454879 29 H 7.301811 8.243221 8.073451 10.163991 11.211319 30 C 6.646985 6.993843 6.210089 8.664389 10.376850 31 C 8.169073 8.480960 7.627095 10.097871 11.874507 32 H 6.337346 6.583559 5.754596 8.271363 9.977494 33 H 6.351572 6.605410 5.746585 8.131181 9.966572 34 N 8.827133 8.929415 7.897927 10.371732 12.327515 35 H 8.602868 8.990627 8.187882 10.584921 12.345424 36 H 8.592908 8.975206 8.193624 10.691003 12.354378 37 H 8.690150 8.704197 7.630459 10.129981 12.089174 38 H 8.698826 8.718428 7.624170 10.025507 12.080158 11 12 13 14 15 11 H 0.000000 12 H 1.770528 0.000000 13 H 3.591848 2.972069 0.000000 14 C 5.110823 5.083736 5.591587 0.000000 15 O 4.505794 4.718927 3.469307 3.407911 0.000000 16 N 6.353710 6.318274 6.886893 1.338009 4.527351 17 H 2.486977 2.140958 4.243813 3.338508 4.333162 18 O 4.911066 4.720531 6.421500 2.435836 5.325654 19 H 7.027635 7.034530 7.254789 1.962399 4.561726 20 C 6.902298 6.808113 7.841102 2.421659 5.805659 21 C 6.231624 6.071120 7.593457 2.786066 6.099768 22 C 7.074151 6.871855 8.700286 4.155511 7.436503 23 C 8.270284 8.179453 9.186301 3.713185 7.010270 24 C 8.408447 8.227526 9.920618 5.009115 8.398703 25 H 6.827046 6.579528 8.708003 4.741300 7.828192 26 C 8.918906 8.785854 10.123546 4.822842 8.205940 27 O 9.267542 9.215035 9.908324 4.405061 7.423561 28 H 9.152426 8.949557 10.808637 6.055483 9.428720 29 H 9.980751 9.855987 11.132169 5.762372 9.101295 30 C 9.408530 9.405056 9.681749 4.363809 6.906939 31 C 10.915720 10.922437 11.101067 5.874789 8.234141 32 H 9.163742 9.005439 9.076843 4.053949 6.415172 33 H 8.946340 9.128483 9.351404 4.056967 6.374985 34 N 11.481804 11.527861 11.351562 6.480775 8.314298 35 H 11.268153 11.394889 11.744118 6.360591 8.822936 36 H 11.438256 11.298961 11.531550 6.358971 8.851612 37 H 11.369986 11.306464 10.941576 6.362130 7.989804 38 H 11.210770 11.394969 11.148847 6.363158 7.959713 16 17 18 19 20 16 N 0.000000 17 H 4.436135 0.000000 18 O 2.741415 2.610417 0.000000 19 H 0.992487 5.266767 3.732550 0.000000 20 C 1.402927 4.757719 2.410797 2.104353 0.000000 21 C 2.385862 3.967923 1.365624 3.304415 1.399825 22 C 3.670322 4.817695 2.319953 4.513743 2.431773 23 C 2.483920 6.117385 3.654662 2.751788 1.391142 24 C 4.193808 6.159501 3.592704 4.838158 2.794860 25 H 4.499338 4.639784 2.507190 5.408798 3.392074 26 C 3.728041 6.691935 4.089506 4.124850 2.402994 27 O 3.068609 7.208102 4.877486 2.874052 2.480132 28 H 5.270083 6.929095 4.451307 5.906449 3.871517 29 H 4.579167 7.764543 5.163885 4.812508 3.351442 30 C 3.100708 7.524537 5.497446 2.471107 3.147018 31 C 4.623798 9.047033 6.969339 3.950296 4.578861 32 H 2.908471 7.246661 5.405940 2.197598 3.214096 33 H 2.910689 7.268769 5.409334 2.193869 3.216262 34 N 5.371733 9.782219 7.943866 4.522283 5.638874 35 H 5.085906 9.441795 7.262387 4.502571 4.877618 36 H 5.084912 9.425484 7.260255 4.504534 4.876509 37 H 5.342280 9.666230 7.968766 4.451807 5.750966 38 H 5.342741 9.680553 7.970231 4.449492 5.751553 21 22 23 24 25 21 C 0.000000 22 C 1.370783 0.000000 23 C 2.389919 2.791032 0.000000 24 C 2.371931 1.385071 2.415407 0.000000 25 H 2.113592 1.075351 3.865868 2.158760 0.000000 26 C 2.725186 2.383644 1.394479 1.371014 3.371882 27 O 3.691025 4.125452 1.349023 3.555910 5.200597 28 H 3.348018 2.133108 3.391461 1.076657 2.489113 29 H 3.799070 3.373823 2.101584 2.146205 4.287726 30 C 4.526029 5.244914 2.499382 4.874474 6.308778 31 C 5.915305 6.462588 3.674275 5.848301 7.537933 32 H 4.575977 5.424568 2.864251 5.214653 6.453782 33 H 4.578178 5.425916 2.864951 5.214804 6.455503 34 N 7.026021 7.722304 4.941249 7.218634 8.792553 35 H 6.140728 6.552708 3.845626 5.818515 7.615837 36 H 6.139454 6.551959 3.845372 5.818696 7.614770 37 H 7.138399 7.920244 5.193546 7.514579 8.975848 38 H 7.139150 7.920644 5.193562 7.514373 8.976507 26 27 28 29 30 26 C 0.000000 27 O 2.262533 0.000000 28 H 2.131954 4.394225 0.000000 29 H 1.074751 2.370593 2.493520 0.000000 30 C 3.639040 1.404241 5.767217 3.754906 0.000000 31 C 4.500995 2.340718 6.592490 4.254197 1.523521 32 H 4.084570 2.061169 6.152313 4.322624 1.084531 33 H 4.084286 2.061247 6.152114 4.321474 1.084640 34 N 5.893859 3.666348 8.005691 5.698284 2.503386 35 H 4.469817 2.552108 6.472321 4.083250 2.132840 36 H 4.470341 2.552187 6.472813 4.084651 2.132761 37 H 6.230802 4.002699 8.345013 6.123675 2.756824 38 H 6.230406 4.002548 8.344641 6.122861 2.756627 31 32 33 34 35 31 C 0.000000 32 H 2.143783 0.000000 33 H 2.143444 1.771699 0.000000 34 N 1.447205 2.763226 2.762887 0.000000 35 H 1.080585 3.027559 2.468042 2.065146 0.000000 36 H 1.080590 2.468360 3.027307 2.065007 1.734682 37 H 2.046627 2.610819 3.109144 0.997624 2.916920 38 H 2.046644 3.109042 2.610127 0.997766 2.391007 36 37 38 36 H 0.000000 37 H 2.390647 0.000000 38 H 2.916897 1.609691 0.000000 Stoichiometry C14H16N4O4 Framework group C1[X(C14H16N4O4)] Deg. of freedom 108 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.725765 -0.488979 -0.103368 2 6 0 5.467644 0.816773 -0.353239 3 8 0 5.071791 -0.985490 1.142290 4 7 0 1.191686 -1.516980 -0.144413 5 6 0 1.279026 0.873200 -0.077947 6 6 0 2.606796 0.818443 -0.085802 7 7 0 3.268905 -0.374334 -0.096107 8 6 0 2.563333 -1.591610 -0.202263 9 1 0 4.971215 -1.188171 -0.893320 10 1 0 6.526722 0.596065 -0.323501 11 1 0 5.270970 1.252978 -1.323780 12 1 0 5.267207 1.541185 0.423129 13 1 0 5.971945 -1.252426 1.152700 14 6 0 0.589459 -0.382897 -0.087707 15 8 0 3.157384 -2.607107 -0.356994 16 7 0 -0.747173 -0.336346 -0.048777 17 1 0 3.186184 1.714994 -0.048923 18 8 0 0.597686 2.052520 -0.043267 19 1 0 -1.180947 -1.228967 -0.058723 20 6 0 -1.492323 0.851535 -0.005287 21 6 0 -0.767416 2.049041 -0.005709 22 6 0 -1.369539 3.279917 0.032231 23 6 0 -2.880442 0.933214 0.036302 24 6 0 -2.752496 3.344958 0.072493 25 1 0 -0.754891 4.162290 0.030273 26 6 0 -3.487881 2.187856 0.074580 27 8 0 -3.801141 -0.052717 0.047089 28 1 0 -3.238852 4.305029 0.102685 29 1 0 -4.562172 2.191631 0.105777 30 6 0 -3.641159 -1.447522 0.018489 31 6 0 -5.046657 -2.034542 0.051616 32 1 0 -3.084564 -1.795816 0.881682 33 1 0 -3.139421 -1.765832 -0.888914 34 7 0 -5.101910 -3.480511 0.028722 35 1 0 -5.603008 -1.653173 -0.792597 36 1 0 -5.549625 -1.682862 0.941009 37 1 0 -4.641393 -3.890556 0.812967 38 1 0 -4.690349 -3.863141 -0.795746 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4808239 0.1493800 0.1157799 Standard basis: 6-31G(d) (6D, 7F) There are 362 symmetry adapted cartesian basis functions of A symmetry. There are 362 symmetry adapted basis functions of A symmetry. 362 basis functions, 680 primitive gaussians, 362 cartesian basis functions 80 alpha electrons 80 beta electrons nuclear repulsion energy 1794.4616440103 Hartrees. NAtoms= 38 NActive= 38 NUniq= 38 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 362 RedAO= T EigKep= 3.06D-04 NBF= 362 NBsUse= 362 1.00D-06 EigRej= -1.00D+00 NBFU= 362 Initial guess from the checkpoint file: "gau.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999719 0.003421 0.000557 0.023453 Ang= 2.72 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1056.67715275 A.U. after 15 cycles NFock= 15 Conv=0.69D-08 -V/T= 2.0013 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005228648 0.001481445 0.006395208 2 6 -0.000180813 0.000535693 0.001211753 3 8 -0.006636815 -0.000620735 -0.009149656 4 7 0.002475782 0.002036672 -0.001637495 5 6 0.003560834 0.002375255 -0.001589667 6 6 -0.003162434 -0.006505402 -0.003935947 7 7 0.006724553 0.004507106 0.007220201 8 6 -0.019808405 -0.004448397 0.003578252 9 1 0.000003621 -0.000623243 -0.004375136 10 1 0.001823336 -0.001473320 -0.000203206 11 1 -0.002591438 0.003038947 0.000490891 12 1 -0.000767936 -0.001753779 -0.000609139 13 1 0.009969803 -0.001754437 0.001607192 14 6 0.003973977 -0.008564299 0.005301717 15 8 0.013529590 0.005008432 -0.002237457 16 7 0.001906080 0.014940838 -0.007746693 17 1 0.000114422 -0.000507513 0.001132282 18 8 -0.001242072 0.000438073 0.000551486 19 1 -0.002575369 0.001392324 -0.000424460 20 6 -0.001536983 -0.002854011 0.001350520 21 6 0.002015457 -0.003267811 0.001351856 22 6 -0.000975435 -0.002278865 0.001168362 23 6 -0.002814233 -0.002227218 0.001123163 24 6 -0.002431836 -0.001593296 0.000800871 25 1 0.000735296 0.001533394 -0.000752458 26 6 -0.003102726 0.000849987 -0.000234749 27 8 0.002036350 0.005291513 -0.002553296 28 1 0.001197976 0.001671814 -0.000842302 29 1 -0.000235388 -0.002073903 0.001004768 30 6 0.000432956 -0.002118220 0.000998334 31 6 0.001238847 0.001931085 -0.001054120 32 1 0.001448008 -0.002176480 0.000003103 33 1 0.001504061 -0.001443384 0.001597154 34 7 -0.001779459 0.000259699 0.000109946 35 1 -0.000983169 0.000513586 0.001804628 36 1 -0.001122990 -0.001050858 -0.001448352 37 1 0.001149695 -0.001762081 -0.003175476 38 1 0.001335507 0.001291389 0.003167922 ------------------------------------------------------------------- Cartesian Forces: Max 0.019808405 RMS 0.003987949 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021848528 RMS 0.003260595 Search for a local minimum. Step number 4 out of a maximum of 211 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -8.87D-03 DEPred=-1.48D-02 R= 6.00D-01 TightC=F SS= 1.41D+00 RLast= 4.46D-01 DXNew= 8.4853D-01 1.3389D+00 Trust test= 6.00D-01 RLast= 4.46D-01 DXMaxT set to 8.49D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00312 0.00833 0.00862 0.00863 Eigenvalues --- 0.01234 0.01267 0.01293 0.01355 0.01506 Eigenvalues --- 0.01557 0.01684 0.01734 0.01762 0.01855 Eigenvalues --- 0.01939 0.01986 0.02081 0.02119 0.02141 Eigenvalues --- 0.02215 0.02292 0.02346 0.02553 0.02573 Eigenvalues --- 0.02703 0.03784 0.03931 0.04783 0.05030 Eigenvalues --- 0.05305 0.05402 0.05606 0.05829 0.05995 Eigenvalues --- 0.08220 0.09766 0.11042 0.13089 0.13499 Eigenvalues --- 0.15480 0.15986 0.15993 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16044 Eigenvalues --- 0.16350 0.17922 0.19377 0.20708 0.22069 Eigenvalues --- 0.22153 0.22802 0.23459 0.23564 0.23673 Eigenvalues --- 0.24900 0.24908 0.24954 0.24990 0.24997 Eigenvalues --- 0.24998 0.25471 0.27844 0.29028 0.30522 Eigenvalues --- 0.33521 0.33603 0.33624 0.33684 0.33739 Eigenvalues --- 0.33849 0.33881 0.34401 0.34916 0.35966 Eigenvalues --- 0.36427 0.36496 0.36862 0.37173 0.38414 Eigenvalues --- 0.38773 0.38960 0.39075 0.39239 0.39831 Eigenvalues --- 0.40367 0.42657 0.42827 0.43266 0.43562 Eigenvalues --- 0.45299 0.46138 0.46896 0.48077 0.50305 Eigenvalues --- 0.54394 0.56616 0.56984 0.57533 0.58709 Eigenvalues --- 0.70082 0.83405 1.02640 RFO step: Lambda=-3.77052010D-03 EMin= 2.29937491D-03 Quartic linear search produced a step of -0.19705. Iteration 1 RMS(Cart)= 0.06244811 RMS(Int)= 0.00090114 Iteration 2 RMS(Cart)= 0.00162078 RMS(Int)= 0.00007267 Iteration 3 RMS(Cart)= 0.00000058 RMS(Int)= 0.00007267 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87699 0.00061 -0.00082 0.00305 0.00223 2.87921 R2 2.61706 0.00857 -0.00153 0.02910 0.02757 2.64463 R3 2.76161 -0.00315 -0.00101 -0.00864 -0.00965 2.75197 R4 2.04679 -0.00248 -0.00023 -0.00591 -0.00615 2.04065 R5 2.04514 0.00227 -0.00098 0.00732 0.00634 2.05147 R6 2.04484 0.00206 -0.00056 0.00711 0.00655 2.05139 R7 2.04204 0.00185 -0.00031 0.00646 0.00615 2.04819 R8 1.77437 0.00985 -0.00265 0.02700 0.02436 1.79873 R9 2.59817 -0.00278 -0.00062 -0.00305 -0.00368 2.59449 R10 2.42889 -0.00108 -0.00229 -0.00141 -0.00369 2.42520 R11 2.51130 0.00021 -0.00195 0.00094 -0.00101 2.51029 R12 2.70790 0.00165 -0.00010 0.00071 0.00061 2.70852 R13 2.57462 0.00241 -0.00027 0.00115 0.00086 2.57548 R14 2.57808 0.00153 0.00071 0.00813 0.00885 2.58693 R15 2.01843 0.00089 -0.00015 0.00209 0.00194 2.02037 R16 2.66636 0.00025 -0.00318 -0.00083 -0.00402 2.66235 R17 2.24239 0.01451 -0.00319 0.02440 0.02121 2.26360 R18 2.52847 0.00787 -0.00182 0.02317 0.02137 2.54984 R19 1.87553 0.00061 0.00213 -0.00752 -0.00540 1.87013 R20 2.65115 0.00333 -0.00230 0.02126 0.01898 2.67013 R21 2.58065 -0.00092 -0.00143 -0.00488 -0.00633 2.57432 R22 2.64529 -0.00006 0.00141 0.01556 0.01697 2.66226 R23 2.62888 -0.00411 -0.00912 0.01001 0.00088 2.62976 R24 2.59040 0.00240 -0.00198 -0.00116 -0.00313 2.58727 R25 2.61740 0.00387 0.00530 0.00545 0.01076 2.62817 R26 2.03212 -0.00180 0.00044 -0.00524 -0.00480 2.02731 R27 2.63518 0.00290 0.00010 0.01532 0.01541 2.65059 R28 2.54928 0.00090 -0.00434 0.02708 0.02273 2.57202 R29 2.59084 0.00206 -0.00165 -0.00242 -0.00406 2.58678 R30 2.03459 -0.00177 0.00030 -0.00536 -0.00506 2.02952 R31 2.03098 -0.00139 0.00038 -0.00396 -0.00358 2.02741 R32 2.65363 -0.00076 -0.00007 -0.00074 -0.00081 2.65282 R33 2.87904 0.00127 0.00013 0.00419 0.00432 2.88336 R34 2.04947 0.00178 0.00028 0.00360 0.00388 2.05335 R35 2.04967 0.00176 0.00029 0.00349 0.00378 2.05345 R36 2.73482 0.00028 0.00128 0.00269 0.00398 2.73880 R37 2.04201 0.00205 -0.00054 0.00679 0.00624 2.04825 R38 2.04202 0.00204 -0.00055 0.00676 0.00621 2.04823 R39 1.88524 0.00365 -0.00105 0.01066 0.00961 1.89485 R40 1.88550 0.00351 -0.00102 0.01023 0.00921 1.89472 A1 1.91066 0.00232 -0.00186 0.01449 0.01268 1.92335 A2 2.00349 -0.00362 -0.00002 -0.01994 -0.01997 1.98352 A3 1.90025 0.00173 0.00026 0.01345 0.01369 1.91394 A4 1.84704 0.00174 0.00098 0.01282 0.01390 1.86093 A5 1.94760 -0.00215 -0.00240 -0.01454 -0.01698 1.93062 A6 1.85478 -0.00027 0.00301 -0.00801 -0.00493 1.84984 A7 1.87281 0.00072 0.00122 0.00783 0.00908 1.88189 A8 1.98710 -0.00396 -0.00137 -0.02506 -0.02648 1.96062 A9 1.94621 0.00131 -0.00174 0.00402 0.00216 1.94837 A10 1.85951 0.00205 0.00132 0.01742 0.01884 1.87835 A11 1.87391 -0.00066 0.00217 0.00033 0.00246 1.87637 A12 1.91819 0.00074 -0.00118 -0.00219 -0.00354 1.91465 A13 1.92989 -0.00133 -0.00641 -0.01104 -0.01745 1.91245 A14 2.11436 -0.00242 -0.00146 -0.00891 -0.01046 2.10390 A15 2.03157 0.00131 0.00076 0.01052 0.01126 2.04284 A16 2.13586 -0.00236 -0.00183 -0.00958 -0.01139 2.12448 A17 2.11564 0.00105 0.00109 -0.00088 0.00019 2.11583 A18 2.11879 -0.00275 -0.00057 -0.01156 -0.01231 2.10648 A19 2.10271 0.00162 -0.00031 0.00763 0.00718 2.10989 A20 2.06108 0.00116 0.00096 0.00490 0.00573 2.06681 A21 2.15610 -0.00223 -0.00331 -0.01083 -0.01446 2.14164 A22 2.01580 0.00245 0.00412 0.01402 0.01784 2.03363 A23 2.10849 -0.00016 -0.00077 0.00013 -0.00102 2.10746 A24 2.03631 0.00302 0.00248 0.01218 0.01460 2.05092 A25 2.15481 -0.00306 -0.00403 -0.01421 -0.01820 2.13661 A26 2.09182 0.00006 0.00148 0.00215 0.00367 2.09549 A27 2.15108 0.00104 0.00026 0.00109 0.00127 2.15235 A28 2.09444 -0.00206 -0.00016 -0.01056 -0.01072 2.08373 A29 2.03759 0.00103 -0.00010 0.00961 0.00951 2.04711 A30 1.98780 0.00599 0.00392 0.01477 0.01867 2.00647 A31 2.16633 -0.00656 -0.00184 -0.01638 -0.01818 2.14815 A32 2.12903 0.00057 -0.00208 0.00159 -0.00050 2.12853 A33 2.09254 0.00021 0.00031 0.00384 0.00408 2.09662 A34 2.03675 0.00545 0.00378 0.00017 0.00398 2.04073 A35 2.19029 -0.00821 -0.00561 -0.00057 -0.00619 2.18411 A36 2.05614 0.00276 0.00183 0.00040 0.00221 2.05835 A37 2.11747 -0.00118 -0.00323 0.00356 0.00030 2.11777 A38 2.02368 0.00366 0.00631 -0.00039 0.00593 2.02961 A39 2.14204 -0.00248 -0.00308 -0.00317 -0.00623 2.13581 A40 2.07322 0.00020 0.00045 0.00295 0.00341 2.07663 A41 2.07793 -0.00059 0.00091 -0.00267 -0.00176 2.07617 A42 2.13203 0.00039 -0.00136 -0.00028 -0.00164 2.13038 A43 2.08094 0.00198 0.00425 -0.00256 0.00167 2.08261 A44 2.26313 -0.01862 -0.01220 -0.00709 -0.01928 2.24386 A45 1.93911 0.01664 0.00795 0.00965 0.01761 1.95672 A46 2.08975 0.00078 0.00048 0.00416 0.00465 2.09440 A47 2.08717 0.00098 -0.00056 0.00511 0.00455 2.09172 A48 2.10627 -0.00176 0.00008 -0.00927 -0.00920 2.09707 A49 2.12428 -0.00324 -0.00393 -0.00176 -0.00570 2.11858 A50 2.02570 0.00350 0.00193 0.01271 0.01464 2.04034 A51 2.13321 -0.00026 0.00200 -0.01095 -0.00894 2.12427 A52 2.27578 -0.02185 -0.02407 -0.01089 -0.03495 2.24083 A53 1.85164 0.00314 0.00324 0.01399 0.01723 1.86888 A54 1.94040 -0.00188 -0.00128 -0.00661 -0.00793 1.93247 A55 1.94039 -0.00190 -0.00127 -0.00668 -0.00798 1.93241 A56 1.90965 0.00083 0.00078 -0.00005 0.00074 1.91040 A57 1.90908 0.00088 0.00085 0.00014 0.00101 1.91008 A58 1.91156 -0.00088 -0.00214 -0.00029 -0.00246 1.90910 A59 2.00408 -0.00118 -0.00114 -0.00580 -0.00694 1.99714 A60 1.89864 -0.00005 0.00018 -0.00195 -0.00176 1.89688 A61 1.89853 -0.00004 0.00022 -0.00183 -0.00161 1.89692 A62 1.89717 0.00064 -0.00105 0.00357 0.00251 1.89968 A63 1.89697 0.00065 -0.00102 0.00375 0.00271 1.89969 A64 1.86347 0.00007 0.00313 0.00287 0.00599 1.86947 A65 1.96125 -0.00082 -0.00140 -0.00460 -0.00600 1.95525 A66 1.96111 -0.00078 -0.00141 -0.00438 -0.00578 1.95533 A67 1.87711 0.00114 -0.00007 0.00786 0.00778 1.88489 D1 1.05815 -0.00021 -0.00144 0.04831 0.04696 1.10511 D2 3.11124 0.00050 0.00020 0.06046 0.06064 -3.11130 D3 -0.98933 -0.00057 -0.00383 0.04095 0.03721 -0.95212 D4 3.13185 0.00132 -0.00154 0.06210 0.06060 -3.09073 D5 -1.09824 0.00203 0.00010 0.07425 0.07428 -1.02396 D6 1.08438 0.00097 -0.00393 0.05474 0.05084 1.13522 D7 -1.07521 -0.00012 0.00249 0.04862 0.05109 -1.02412 D8 0.97789 0.00058 0.00413 0.06077 0.06477 1.04265 D9 -3.12268 -0.00048 0.00010 0.04126 0.04133 -3.08135 D10 -1.17701 -0.00294 0.01314 -0.07061 -0.05732 -1.23433 D11 2.93794 -0.00100 0.01365 -0.06287 -0.04931 2.88863 D12 0.92777 -0.00060 0.01074 -0.05343 -0.04276 0.88501 D13 -0.18523 -0.00280 0.03106 -0.06301 -0.03190 -0.21712 D14 2.87631 -0.00183 0.03170 -0.01574 0.01605 2.89236 D15 1.92380 -0.00084 0.02939 -0.04781 -0.01845 1.90535 D16 -1.29785 0.00013 0.03004 -0.00054 0.02950 -1.26835 D17 -2.28663 -0.00259 0.02858 -0.06212 -0.03362 -2.32024 D18 0.77491 -0.00162 0.02923 -0.01485 0.01433 0.78924 D19 0.07947 0.00026 -0.00676 -0.01114 -0.01795 0.06152 D20 -3.03878 -0.00059 -0.00400 -0.01768 -0.02166 -3.06043 D21 -0.00173 -0.00042 0.00137 -0.01026 -0.00892 -0.01065 D22 3.12720 -0.00005 0.00132 0.00348 0.00465 3.13185 D23 -0.00530 0.00051 0.00025 0.01868 0.01888 0.01358 D24 -3.10858 -0.00030 -0.00237 -0.01182 -0.01422 -3.12280 D25 3.12044 0.00063 0.00184 0.02340 0.02517 -3.13758 D26 0.01716 -0.00018 -0.00078 -0.00710 -0.00793 0.00923 D27 -0.03833 0.00008 0.00217 0.00733 0.00949 -0.02884 D28 3.11555 -0.00025 0.00222 -0.00585 -0.00369 3.11187 D29 3.11892 -0.00001 0.00061 0.00275 0.00335 3.12227 D30 -0.01038 -0.00034 0.00067 -0.01043 -0.00983 -0.02021 D31 -3.11535 0.00013 -0.00206 0.00266 0.00067 -3.11468 D32 0.00963 0.00026 -0.00039 0.00770 0.00731 0.01695 D33 -3.14023 0.00024 -0.00512 0.00873 0.00342 -3.13681 D34 0.08550 -0.00089 -0.00599 -0.04152 -0.04729 0.03822 D35 -0.03607 0.00105 -0.00258 0.03860 0.03577 -0.00030 D36 -3.09352 -0.00008 -0.00345 -0.01166 -0.01494 -3.10846 D37 3.09788 -0.00061 0.00858 -0.00919 -0.00083 3.09705 D38 -0.06616 0.00016 0.00580 -0.00313 0.00246 -0.06370 D39 -0.12140 0.00022 0.00908 0.03611 0.04542 -0.07598 D40 2.99774 0.00099 0.00630 0.04217 0.04871 3.04645 D41 0.01030 -0.00023 -0.00001 -0.00893 -0.00891 0.00140 D42 -3.12517 -0.00013 -0.00046 -0.00605 -0.00646 -3.13162 D43 3.14003 0.00012 -0.00006 0.00388 0.00381 -3.13934 D44 0.00456 0.00021 -0.00051 0.00676 0.00626 0.01082 D45 0.00179 -0.00001 0.00010 -0.00051 -0.00040 0.00138 D46 -3.14112 -0.00005 0.00008 -0.00222 -0.00213 3.13993 D47 -3.13320 0.00007 -0.00041 0.00255 0.00215 -3.13105 D48 0.00707 0.00003 -0.00042 0.00084 0.00043 0.00750 D49 -0.00283 -0.00005 -0.00005 -0.00102 -0.00107 -0.00390 D50 3.13774 -0.00007 0.00003 -0.00170 -0.00166 3.13608 D51 -0.00284 -0.00008 0.00021 -0.00264 -0.00244 -0.00528 D52 3.13984 -0.00006 0.00012 -0.00193 -0.00181 3.13802 D53 3.13996 -0.00003 0.00023 -0.00107 -0.00084 3.13913 D54 -0.00055 -0.00001 0.00014 -0.00035 -0.00021 -0.00075 D55 -3.13956 0.00005 -0.00012 0.00189 0.00177 -3.13779 D56 0.00235 0.00003 -0.00012 0.00134 0.00123 0.00358 D57 0.00070 0.00001 -0.00013 0.00016 0.00003 0.00073 D58 -3.14057 -0.00001 -0.00013 -0.00039 -0.00052 -3.14109 D59 -3.14075 0.00003 -0.00010 0.00116 0.00106 -3.13969 D60 0.00034 0.00002 -0.00009 0.00067 0.00059 0.00093 D61 -0.00019 0.00001 -0.00002 0.00048 0.00046 0.00027 D62 3.14091 0.00000 -0.00000 -0.00001 -0.00001 3.14089 D63 0.00076 -0.00001 -0.00011 -0.00043 -0.00053 0.00023 D64 3.14146 -0.00000 0.00002 -0.00013 -0.00010 3.14136 D65 -3.14032 0.00000 -0.00012 0.00008 -0.00005 -3.14036 D66 0.00038 0.00001 0.00001 0.00038 0.00039 0.00077 D67 -0.00015 -0.00001 0.00001 -0.00013 -0.00012 -0.00027 D68 3.14158 -0.00001 0.00004 -0.00011 -0.00008 3.14150 D69 3.14118 0.00000 0.00001 0.00033 0.00034 3.14152 D70 -0.00028 0.00000 0.00003 0.00034 0.00038 0.00010 D71 -0.00134 0.00004 0.00012 0.00149 0.00161 0.00027 D72 3.14056 0.00003 0.00012 0.00097 0.00109 -3.14154 D73 -0.00060 0.00001 0.00011 0.00026 0.00037 -0.00023 D74 3.14085 0.00001 0.00008 0.00025 0.00033 3.14118 D75 -3.14129 -0.00000 -0.00002 -0.00005 -0.00007 -3.14136 D76 0.00016 -0.00000 -0.00005 -0.00006 -0.00011 0.00005 D77 3.14091 -0.00002 0.00026 -0.00024 0.00002 3.14093 D78 1.06630 -0.00189 -0.00194 -0.00500 -0.00689 1.05941 D79 -1.06835 0.00190 0.00254 0.00472 0.00721 -1.06114 D80 3.14157 -0.00001 -0.00002 -0.00011 -0.00013 3.14144 D81 1.01163 0.00002 0.00198 0.00073 0.00271 1.01433 D82 -1.01201 -0.00001 -0.00197 -0.00062 -0.00258 -1.01459 D83 -1.04685 0.00001 0.00077 0.00003 0.00081 -1.04604 D84 3.10639 0.00004 0.00277 0.00087 0.00364 3.11003 D85 1.08276 0.00000 -0.00118 -0.00048 -0.00164 1.08112 D86 1.04713 -0.00002 -0.00086 -0.00027 -0.00114 1.04599 D87 -1.08282 0.00000 0.00114 0.00057 0.00170 -1.08112 D88 -3.10645 -0.00003 -0.00280 -0.00078 -0.00359 -3.11004 D89 1.06015 0.00017 -0.00106 0.00200 0.00094 1.06109 D90 -1.05978 -0.00015 0.00107 -0.00167 -0.00061 -1.06039 D91 -3.09229 -0.00023 -0.00238 -0.00182 -0.00422 -3.09651 D92 1.07096 -0.00055 -0.00026 -0.00550 -0.00577 1.06519 D93 -1.07030 0.00055 0.00020 0.00554 0.00575 -1.06455 D94 3.09295 0.00022 0.00233 0.00186 0.00420 3.09715 Item Value Threshold Converged? Maximum Force 0.021849 0.000450 NO RMS Force 0.003261 0.000300 NO Maximum Displacement 0.268789 0.001800 NO RMS Displacement 0.062853 0.001200 NO Predicted change in Energy=-2.571261D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 7.042338 -5.003798 2.337950 2 6 0 6.682671 -6.199154 3.211543 3 8 0 7.563950 -5.439009 1.114409 4 7 0 5.151393 -2.070821 1.143576 5 6 0 3.606212 -3.705989 1.956504 6 6 0 4.611728 -4.518453 2.262214 7 7 0 5.907640 -4.146084 2.025653 8 6 0 6.206676 -2.875499 1.495498 9 1 0 7.755091 -4.377952 2.854094 10 1 0 7.598580 -6.740390 3.427612 11 1 0 6.245857 -5.900773 4.159478 12 1 0 6.013840 -6.881331 2.699645 13 1 0 8.428492 -5.812983 1.251230 14 6 0 3.943691 -2.447263 1.359826 15 8 0 7.346629 -2.524771 1.384436 16 7 0 2.924503 -1.633029 1.014946 17 1 0 4.429141 -5.479383 2.693866 18 8 0 2.308672 -4.053348 2.187146 19 1 0 3.196316 -0.774576 0.604400 20 6 0 1.567344 -1.963577 1.227896 21 6 0 1.301077 -3.208085 1.832080 22 6 0 0.027983 -3.638490 2.093785 23 6 0 0.484236 -1.157187 0.891469 24 6 0 -1.043557 -2.820451 1.751955 25 1 0 -0.111712 -4.596790 2.555375 26 6 0 -0.816695 -1.605740 1.163061 27 8 0 0.490726 0.071340 0.305686 28 1 0 -2.048025 -3.144414 1.950753 29 1 0 -1.622557 -0.953184 0.887776 30 6 0 1.594294 0.834491 -0.107132 31 6 0 1.046959 2.129108 -0.700830 32 1 0 2.167720 0.303980 -0.862386 33 1 0 2.237954 1.067407 0.736811 34 7 0 2.062604 3.044191 -1.182062 35 1 0 0.451279 2.631861 0.052311 36 1 0 0.382190 1.881508 -1.520319 37 1 0 2.617055 2.639925 -1.913212 38 1 0 2.681705 3.337710 -0.450045 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.523614 0.000000 3 O 1.399479 2.398426 0.000000 4 N 3.688436 4.864611 4.143184 0.000000 5 C 3.692800 4.153985 4.401837 2.392114 0.000000 6 C 2.479751 2.831041 3.298560 2.744720 1.328389 7 N 1.456277 2.494415 2.290280 2.378379 2.344149 8 C 2.436742 3.770685 2.925577 1.372946 2.768511 9 H 1.079863 2.143509 2.046676 3.876592 4.297720 10 H 2.124269 1.085593 2.654374 5.745470 5.225969 11 H 2.181033 1.085550 3.350081 4.996203 4.078957 12 H 2.171120 1.083854 2.645016 5.128954 4.053607 13 H 1.938340 2.653270 0.951845 4.975414 5.309540 14 C 4.134515 5.000756 4.702877 1.283361 1.433286 15 O 2.673454 4.156952 2.934778 2.254584 3.963995 16 N 5.483520 6.308595 6.001653 2.273157 2.376642 17 H 2.679860 2.421664 3.510461 3.813573 2.089459 18 O 4.830496 4.978528 5.539744 3.619462 1.362888 19 H 5.973559 6.955424 6.410404 2.406925 3.254133 20 C 6.360088 6.931201 6.931867 3.586644 2.779182 21 C 6.036768 6.309593 6.686976 4.073369 2.361575 22 C 7.150165 7.217427 7.809727 5.441489 3.581497 23 C 7.739343 8.320143 8.276838 4.762419 4.168624 24 C 8.395956 8.558074 9.019561 6.269726 4.737760 25 H 7.168916 7.011545 7.855030 6.006160 3.869771 26 C 8.642428 9.029741 9.215830 5.986213 4.960111 27 O 8.532922 9.279186 9.002693 5.197377 5.167173 28 H 9.286654 9.335207 9.917394 7.323643 5.682059 29 H 9.674238 10.094399 10.225746 6.870293 6.005009 30 C 8.351361 9.293942 8.745613 4.760048 5.377952 31 C 9.800873 10.790175 10.150993 6.155292 6.903591 32 H 7.885212 8.903507 8.124589 4.308813 5.108352 33 H 7.906029 8.870328 8.416785 4.301402 5.113228 34 N 10.097444 11.228901 10.368378 6.411907 7.602517 35 H 10.342606 11.260454 10.810045 6.737740 7.331296 36 H 10.327210 11.286438 10.588174 6.742591 7.328216 37 H 9.802143 10.996439 9.945221 6.161002 7.498250 38 H 9.816762 10.971178 10.164380 6.155583 7.500660 6 7 8 9 10 6 C 0.000000 7 N 1.368945 0.000000 8 C 2.414749 1.408854 0.000000 9 H 3.201686 2.037928 2.549653 0.000000 10 H 3.900826 3.399293 4.539586 2.436090 0.000000 11 H 2.860209 2.783260 4.031204 2.510139 1.752268 12 H 2.782168 2.819064 4.187343 3.053312 1.749629 13 H 4.155188 3.119772 3.691197 2.254319 2.507085 14 C 2.355930 2.680749 2.307140 4.526275 6.005406 15 O 3.496419 2.260642 1.197847 2.400211 4.691427 16 N 3.567643 4.029402 3.542220 5.852490 7.331650 17 H 1.069134 2.100036 3.372821 3.507244 3.489106 18 O 2.350749 3.603783 4.130392 5.496695 6.061524 19 H 4.332246 4.553933 3.777593 6.231201 7.933561 20 C 4.106760 4.923202 4.735675 6.838270 8.002031 21 C 3.586431 4.705075 4.928368 6.638328 7.394690 22 C 4.670483 5.901920 6.254307 7.799555 8.289440 23 C 5.496657 6.295490 6.005312 8.190882 9.392448 24 C 5.926703 7.081762 7.254976 9.003150 9.636403 25 H 4.733177 6.059401 6.633869 7.875513 8.050119 26 C 6.257779 7.239758 7.144967 9.166256 10.114825 27 O 6.471233 7.077281 6.540001 8.891658 10.328005 28 H 6.807151 8.018826 8.271619 9.921629 10.400440 29 H 7.312080 8.257919 8.084647 10.175250 11.179082 30 C 6.585796 6.925305 6.132416 8.596152 10.291972 31 C 8.104152 8.392733 7.516159 9.998917 11.774370 32 H 6.244370 6.490827 5.655252 8.182385 9.875296 33 H 6.258074 6.504475 5.645607 8.035771 9.845731 34 N 8.692218 8.762065 7.706192 10.187402 12.150480 35 H 8.562709 8.922247 8.095580 10.503958 12.260329 36 H 8.553131 8.912709 8.102402 10.614895 12.283951 37 H 8.523806 8.508379 7.411113 9.918528 11.888242 38 H 8.532329 8.517213 7.403684 9.807549 11.865075 11 12 13 14 15 11 H 0.000000 12 H 1.773820 0.000000 13 H 3.637239 3.011614 0.000000 14 C 5.006471 5.073618 5.608324 0.000000 15 O 4.506655 4.741911 3.464175 3.403910 0.000000 16 N 6.255647 6.318773 6.915326 1.349320 4.526249 17 H 2.371928 2.115836 4.264656 3.347996 4.353857 18 O 4.775405 4.689180 6.436182 2.436648 5.325589 19 H 6.943787 7.044214 7.292435 1.981696 4.571296 20 C 6.781163 6.791294 7.867262 2.428658 5.808578 21 C 6.092471 6.037842 7.610711 2.790212 6.100492 22 C 6.931592 6.834732 8.718191 4.158183 7.436809 23 C 8.147255 8.161608 9.215045 3.721758 7.014681 24 C 8.271644 8.197299 9.946139 5.016540 8.403435 25 H 6.685223 6.539291 8.724391 4.743005 7.828871 26 C 8.792352 8.766365 10.157861 4.838197 8.217876 27 O 9.145457 9.196492 9.926099 4.401993 7.409920 28 H 9.014681 8.917346 10.833651 6.061013 9.432084 29 H 9.853659 9.835667 11.170197 5.782578 9.119367 30 C 9.230643 9.324392 9.630177 4.294361 6.826330 31 C 10.729871 10.836104 11.017004 5.794871 8.105108 32 H 8.963776 8.894347 9.004548 3.957479 6.314361 33 H 8.736903 9.016234 9.269690 3.956083 6.278673 34 N 11.226934 11.366438 11.175642 6.336856 8.094515 35 H 11.101883 11.333635 11.678558 6.301114 8.712707 36 H 11.278590 11.238814 11.472997 6.302205 8.738210 37 H 11.090053 11.111747 10.734903 6.192917 7.740636 38 H 10.922475 11.200557 10.938696 6.191458 7.713335 16 17 18 19 20 16 N 0.000000 17 H 4.458380 0.000000 18 O 2.758849 2.605135 0.000000 19 H 0.989631 5.293480 3.747444 0.000000 20 C 1.412972 4.764435 2.415961 2.110928 0.000000 21 C 2.405000 3.960588 1.362273 3.319803 1.408807 22 C 3.684508 4.808240 2.319993 4.523119 2.434077 23 C 2.489293 6.123095 3.659931 2.753938 1.391607 24 C 4.206977 6.156910 3.598175 4.845514 2.797441 25 H 4.513913 4.627904 2.507824 5.418364 3.393412 26 C 3.744228 6.698304 4.099689 4.136084 2.411616 27 O 3.054701 7.212839 4.884452 2.850442 2.480013 28 H 5.280726 6.925170 4.456776 5.910322 3.871408 29 H 4.599360 7.769909 5.172421 4.830500 3.363338 30 C 3.019465 7.466388 5.446560 2.379464 3.100356 31 C 4.541226 8.991788 6.939387 3.841190 4.554213 32 H 2.801624 7.155993 5.320321 2.091113 3.141901 33 H 2.800190 7.175781 5.322650 2.080599 3.142888 34 N 5.238902 9.657879 7.860481 4.365745 5.579509 35 H 5.023225 9.412411 7.259439 4.409517 4.872951 36 H 5.024231 9.397866 7.258040 4.414580 4.872572 37 H 5.189100 9.509573 7.855439 4.281673 5.671038 38 H 5.187812 9.522544 7.856314 4.276398 5.671061 21 22 23 24 25 21 C 0.000000 22 C 1.369126 0.000000 23 C 2.399617 2.794744 0.000000 24 C 2.377811 1.390767 2.416823 0.000000 25 H 2.108940 1.072809 3.867118 2.160832 0.000000 26 C 2.738623 2.389938 1.402634 1.368864 3.373710 27 O 3.706910 4.144185 1.361052 3.578851 5.216845 28 H 3.351809 2.138780 3.388731 1.073978 2.494849 29 H 3.811026 3.374849 2.116649 2.137459 4.282452 30 C 4.493211 5.225412 2.489220 4.875763 6.284760 31 C 5.913192 6.489482 3.694836 5.906314 7.561950 32 H 4.510634 5.372196 2.836394 5.187403 6.394877 33 H 4.511894 5.373157 2.836947 5.187897 6.396189 34 N 6.982545 7.715510 4.943921 7.256082 8.779560 35 H 6.163985 6.607882 3.881000 5.903477 7.670442 36 H 6.163351 6.607389 3.880825 5.903301 7.669652 37 H 7.068113 7.885291 5.180078 7.526569 8.932216 38 H 7.068357 7.885473 5.180023 7.526576 8.932638 26 27 28 29 30 26 C 0.000000 27 O 2.292823 0.000000 28 H 2.122299 4.415040 0.000000 29 H 1.072858 2.419595 2.472333 0.000000 30 C 3.658003 1.403810 5.773480 3.812316 0.000000 31 C 4.571256 2.357303 6.664822 4.376129 1.525807 32 H 4.081200 2.056896 6.130064 4.360014 1.086584 33 H 4.081456 2.056897 6.130474 4.359945 1.086641 34 N 5.950783 3.677233 8.062918 5.817530 2.501512 35 H 4.560569 2.573329 6.573885 4.225086 2.135988 36 H 4.560565 2.573477 6.573749 4.225330 2.136010 37 H 6.267356 4.005298 8.375665 6.223365 2.750919 38 H 6.267265 4.005084 8.375686 6.223200 2.750665 31 32 33 34 35 31 C 0.000000 32 H 2.147859 0.000000 33 H 2.147671 1.773467 0.000000 34 N 1.449309 2.760796 2.760525 0.000000 35 H 1.083889 3.033458 2.471490 2.071246 0.000000 36 H 1.083875 2.471758 3.033357 2.071241 1.743836 37 H 2.048415 2.600533 3.104698 1.002709 2.924710 38 H 2.048416 3.104468 2.599965 1.002641 2.392778 36 37 38 36 H 0.000000 37 H 2.392526 0.000000 38 H 2.924685 1.622326 0.000000 Stoichiometry C14H16N4O4 Framework group C1[X(C14H16N4O4)] Deg. of freedom 108 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.703045 -0.467276 -0.114519 2 6 0 5.405766 0.859941 -0.371571 3 8 0 5.070829 -0.974362 1.136937 4 7 0 1.166686 -1.515164 -0.140237 5 6 0 1.262725 0.874006 -0.070560 6 6 0 2.590393 0.830549 -0.075594 7 7 0 3.250133 -0.368337 -0.113336 8 6 0 2.537016 -1.580708 -0.193903 9 1 0 4.952805 -1.168175 -0.897120 10 1 0 6.474039 0.669530 -0.403947 11 1 0 5.121418 1.299931 -1.322346 12 1 0 5.225055 1.569165 0.427857 13 1 0 5.976281 -1.266578 1.109062 14 6 0 0.569523 -0.380365 -0.088812 15 8 0 3.125793 -2.615654 -0.324541 16 7 0 -0.778661 -0.342820 -0.048162 17 1 0 3.169065 1.729039 -0.045543 18 8 0 0.584503 2.055705 -0.037939 19 1 0 -1.221673 -1.227672 -0.060364 20 6 0 -1.515594 0.861889 -0.002362 21 6 0 -0.777285 2.061738 -0.002060 22 6 0 -1.377418 3.291740 0.035883 23 6 0 -2.903765 0.950618 0.038601 24 6 0 -2.765769 3.363209 0.075957 25 1 0 -0.761750 4.170301 0.034678 26 6 0 -3.510483 2.214650 0.077309 27 8 0 -3.818482 -0.057192 0.047246 28 1 0 -3.251026 4.320831 0.106224 29 1 0 -4.582650 2.237756 0.108089 30 6 0 -3.590194 -1.441990 0.017227 31 6 0 -4.955816 -2.121980 0.045138 32 1 0 -3.012140 -1.755209 0.882336 33 1 0 -3.063632 -1.725232 -0.890129 34 7 0 -4.904904 -3.570158 0.018970 35 1 0 -5.533112 -1.776566 -0.804706 36 1 0 -5.482740 -1.806283 0.938150 37 1 0 -4.415177 -3.943602 0.810256 38 1 0 -4.461556 -3.915984 -0.811172 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4715194 0.1522690 0.1169224 Standard basis: 6-31G(d) (6D, 7F) There are 362 symmetry adapted cartesian basis functions of A symmetry. There are 362 symmetry adapted basis functions of A symmetry. 362 basis functions, 680 primitive gaussians, 362 cartesian basis functions 80 alpha electrons 80 beta electrons nuclear repulsion energy 1795.0513557738 Hartrees. NAtoms= 38 NActive= 38 NUniq= 38 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 362 RedAO= T EigKep= 3.12D-04 NBF= 362 NBsUse= 362 1.00D-06 EigRej= -1.00D+00 NBFU= 362 Initial guess from the checkpoint file: "gau.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999992 -0.000253 -0.000324 -0.003973 Ang= -0.46 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1056.67949973 A.U. after 13 cycles NFock= 13 Conv=0.64D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000743382 -0.000681758 -0.003207287 2 6 0.001585309 0.000810356 0.001300753 3 8 0.001017132 -0.005016618 0.003605893 4 7 0.001576586 -0.001295576 0.000590254 5 6 -0.001017138 0.001129616 -0.000720010 6 6 0.000406138 -0.000325258 -0.003531750 7 7 0.000614486 0.002683425 0.003060480 8 6 0.003990426 0.003205866 0.000428842 9 1 0.001376526 -0.000442890 -0.001729458 10 1 -0.000727987 0.000023266 0.000188123 11 1 0.000257019 0.000002133 -0.000566341 12 1 0.001194893 -0.000013823 0.000062137 13 1 -0.003333042 0.004218131 -0.001216761 14 6 -0.003137912 0.001103016 -0.000949526 15 8 -0.004128034 -0.003690212 0.001709764 16 7 -0.001646034 -0.002033022 0.001011350 17 1 -0.000183062 0.000996971 -0.000518955 18 8 -0.000572869 -0.000339954 0.000628581 19 1 0.000043880 0.001263449 -0.000512910 20 6 0.001193419 -0.003027367 0.001568719 21 6 0.002076219 0.004719091 -0.002751976 22 6 -0.003369574 0.000901537 -0.000309118 23 6 -0.003528005 0.002405091 -0.001011063 24 6 0.001916394 -0.002846431 0.001313612 25 1 0.000191169 -0.000219527 0.000091064 26 6 0.004565892 0.003484458 -0.001902313 27 8 -0.001073305 -0.004071916 0.002079267 28 1 -0.000301005 0.000109919 -0.000037908 29 1 -0.000147644 -0.000016090 0.000012161 30 6 0.001614753 -0.001828385 0.000691854 31 6 -0.000068599 0.000183791 -0.000063851 32 1 0.000450163 -0.000221953 0.000214857 33 1 0.000419066 -0.000240967 0.000016578 34 7 0.000827991 -0.001137531 0.000444531 35 1 0.000020946 -0.000214417 -0.000418366 36 1 0.000066860 0.000179865 0.000428686 37 1 -0.000688021 0.000609717 0.001014936 38 1 -0.000739653 -0.000366002 -0.001014849 ------------------------------------------------------------------- Cartesian Forces: Max 0.005016618 RMS 0.001821784 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008548775 RMS 0.001628306 Search for a local minimum. Step number 5 out of a maximum of 211 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 5 DE= -2.35D-03 DEPred=-2.57D-03 R= 9.13D-01 TightC=F SS= 1.41D+00 RLast= 2.51D-01 DXNew= 1.4270D+00 7.5367D-01 Trust test= 9.13D-01 RLast= 2.51D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00228 0.00312 0.00755 0.00862 0.00862 Eigenvalues --- 0.01216 0.01242 0.01293 0.01357 0.01506 Eigenvalues --- 0.01545 0.01681 0.01734 0.01757 0.01854 Eigenvalues --- 0.01930 0.01985 0.02080 0.02118 0.02135 Eigenvalues --- 0.02212 0.02295 0.02343 0.02550 0.02570 Eigenvalues --- 0.02701 0.03830 0.03984 0.04846 0.05146 Eigenvalues --- 0.05240 0.05421 0.05494 0.05788 0.05964 Eigenvalues --- 0.08147 0.09685 0.11180 0.13041 0.13580 Eigenvalues --- 0.15576 0.15782 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16022 0.16062 Eigenvalues --- 0.16360 0.17886 0.20254 0.21450 0.22099 Eigenvalues --- 0.22174 0.23091 0.23392 0.23509 0.23739 Eigenvalues --- 0.24727 0.24919 0.24989 0.24997 0.24998 Eigenvalues --- 0.25215 0.27639 0.28238 0.29065 0.31686 Eigenvalues --- 0.33519 0.33600 0.33635 0.33684 0.33710 Eigenvalues --- 0.33842 0.33879 0.34797 0.35101 0.36250 Eigenvalues --- 0.36462 0.36713 0.36858 0.37667 0.38377 Eigenvalues --- 0.38929 0.38974 0.39071 0.39286 0.39664 Eigenvalues --- 0.40630 0.42744 0.42857 0.43330 0.43510 Eigenvalues --- 0.45518 0.46131 0.47176 0.49556 0.52152 Eigenvalues --- 0.54571 0.56687 0.57121 0.57605 0.58572 Eigenvalues --- 0.70133 0.82991 1.04958 RFO step: Lambda=-3.78043770D-03 EMin= 2.27939013D-03 Quartic linear search produced a step of -0.04880. Iteration 1 RMS(Cart)= 0.08543939 RMS(Int)= 0.00497666 Iteration 2 RMS(Cart)= 0.00828421 RMS(Int)= 0.00008900 Iteration 3 RMS(Cart)= 0.00007753 RMS(Int)= 0.00007197 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00007197 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87921 -0.00063 -0.00011 -0.00145 -0.00156 2.87765 R2 2.64463 -0.00270 -0.00135 0.00270 0.00135 2.64598 R3 2.75197 0.00080 0.00047 -0.00140 -0.00093 2.75103 R4 2.04065 -0.00017 0.00030 -0.00299 -0.00269 2.03795 R5 2.05147 -0.00059 -0.00031 0.00103 0.00072 2.05219 R6 2.05139 -0.00060 -0.00032 0.00080 0.00048 2.05187 R7 2.04819 -0.00076 -0.00030 -0.00007 -0.00037 2.04781 R8 1.79873 -0.00486 -0.00119 0.00012 -0.00107 1.79766 R9 2.59449 -0.00085 0.00018 -0.00455 -0.00437 2.59012 R10 2.42520 0.00148 0.00018 0.00230 0.00243 2.42763 R11 2.51029 0.00069 0.00005 0.00181 0.00186 2.51215 R12 2.70852 -0.00083 -0.00003 -0.00168 -0.00176 2.70676 R13 2.57548 0.00096 -0.00004 0.00168 0.00164 2.57712 R14 2.58693 0.00026 -0.00043 0.00017 -0.00021 2.58672 R15 2.02037 -0.00107 -0.00009 -0.00091 -0.00101 2.01936 R16 2.66235 -0.00260 0.00020 -0.00330 -0.00305 2.65930 R17 2.26360 -0.00517 -0.00104 0.00236 0.00133 2.26493 R18 2.54984 -0.00303 -0.00104 0.00115 0.00010 2.54995 R19 1.87013 0.00132 0.00026 -0.00098 -0.00071 1.86942 R20 2.67013 -0.00309 -0.00093 0.00084 -0.00008 2.67005 R21 2.57432 -0.00001 0.00031 0.00062 0.00093 2.57525 R22 2.66226 -0.00543 -0.00083 -0.01080 -0.01163 2.65063 R23 2.62976 -0.00374 -0.00004 0.00471 0.00467 2.63442 R24 2.58727 0.00181 0.00015 0.00529 0.00544 2.59271 R25 2.62817 -0.00158 -0.00053 -0.00583 -0.00636 2.62181 R26 2.02731 0.00021 0.00023 -0.00090 -0.00066 2.02665 R27 2.65059 -0.00507 -0.00075 -0.00954 -0.01029 2.64031 R28 2.57202 -0.00787 -0.00111 -0.00542 -0.00653 2.56548 R29 2.58678 0.00204 0.00020 0.00526 0.00546 2.59223 R30 2.02952 0.00024 0.00025 -0.00080 -0.00055 2.02897 R31 2.02741 0.00010 0.00017 -0.00052 -0.00035 2.02706 R32 2.65282 -0.00054 0.00004 -0.00075 -0.00071 2.65211 R33 2.88336 -0.00058 -0.00021 -0.00058 -0.00079 2.88257 R34 2.05335 0.00020 -0.00019 0.00094 0.00075 2.05410 R35 2.05345 0.00021 -0.00018 0.00094 0.00076 2.05421 R36 2.73880 -0.00113 -0.00019 -0.00280 -0.00300 2.73580 R37 2.04825 -0.00040 -0.00030 0.00109 0.00079 2.04904 R38 2.04823 -0.00041 -0.00030 0.00108 0.00077 2.04900 R39 1.89485 -0.00137 -0.00047 0.00046 -0.00001 1.89484 R40 1.89472 -0.00130 -0.00045 0.00045 0.00000 1.89472 A1 1.92335 -0.00072 -0.00062 0.00720 0.00651 1.92985 A2 1.98352 0.00371 0.00097 0.01179 0.01272 1.99625 A3 1.91394 -0.00103 -0.00067 -0.00209 -0.00270 1.91124 A4 1.86093 -0.00147 -0.00068 0.00177 0.00096 1.86189 A5 1.93062 0.00049 0.00083 -0.00899 -0.00817 1.92245 A6 1.84984 -0.00097 0.00024 -0.01069 -0.01045 1.83940 A7 1.88189 0.00059 -0.00044 0.00491 0.00447 1.88637 A8 1.96062 -0.00027 0.00129 -0.00944 -0.00814 1.95248 A9 1.94837 0.00004 -0.00011 0.00290 0.00280 1.95117 A10 1.87835 -0.00019 -0.00092 0.00526 0.00434 1.88270 A11 1.87637 -0.00051 -0.00012 -0.00517 -0.00529 1.87108 A12 1.91465 0.00031 0.00017 0.00184 0.00203 1.91667 A13 1.91245 0.00026 0.00085 0.00069 0.00154 1.91399 A14 2.10390 0.00026 0.00051 -0.00200 -0.00148 2.10241 A15 2.04284 -0.00096 -0.00055 -0.00015 -0.00069 2.04214 A16 2.12448 0.00053 0.00056 -0.00092 -0.00036 2.12411 A17 2.11583 0.00044 -0.00001 0.00106 0.00105 2.11688 A18 2.10648 0.00071 0.00060 -0.00147 -0.00077 2.10571 A19 2.10989 -0.00073 -0.00035 0.00024 -0.00015 2.10974 A20 2.06681 0.00002 -0.00028 0.00125 0.00093 2.06774 A21 2.14164 0.00442 0.00071 0.01285 0.01311 2.15475 A22 2.03363 -0.00434 -0.00087 -0.01175 -0.01305 2.02058 A23 2.10746 -0.00005 0.00005 0.00040 0.00023 2.10769 A24 2.05092 0.00029 -0.00071 0.00321 0.00260 2.05352 A25 2.13661 0.00281 0.00089 0.00731 0.00814 2.14475 A26 2.09549 -0.00310 -0.00018 -0.01043 -0.01067 2.08482 A27 2.15235 -0.00024 -0.00006 0.00078 0.00068 2.15303 A28 2.08373 0.00097 0.00052 -0.00170 -0.00115 2.08257 A29 2.04711 -0.00073 -0.00046 0.00092 0.00047 2.04757 A30 2.00647 0.00041 -0.00091 0.00324 0.00233 2.00881 A31 2.14815 -0.00020 0.00089 -0.00483 -0.00395 2.14420 A32 2.12853 -0.00021 0.00002 0.00158 0.00161 2.13014 A33 2.09662 -0.00141 -0.00020 -0.00337 -0.00357 2.09306 A34 2.04073 0.00263 -0.00019 0.00455 0.00435 2.04508 A35 2.18411 -0.00364 0.00030 -0.00553 -0.00523 2.17887 A36 2.05835 0.00101 -0.00011 0.00099 0.00088 2.05923 A37 2.11777 -0.00073 -0.00001 0.00162 0.00160 2.11937 A38 2.02961 0.00136 -0.00029 -0.00090 -0.00119 2.02842 A39 2.13581 -0.00062 0.00030 -0.00072 -0.00042 2.13539 A40 2.07663 -0.00059 -0.00017 -0.00068 -0.00085 2.07578 A41 2.07617 0.00007 0.00009 -0.00230 -0.00221 2.07396 A42 2.13038 0.00052 0.00008 0.00298 0.00307 2.13345 A43 2.08261 0.00198 -0.00008 0.00152 0.00144 2.08405 A44 2.24386 -0.00638 0.00094 -0.01019 -0.00925 2.23461 A45 1.95672 0.00440 -0.00086 0.00867 0.00781 1.96453 A46 2.09440 -0.00036 -0.00023 0.00133 0.00110 2.09550 A47 2.09172 0.00039 -0.00022 0.00340 0.00318 2.09489 A48 2.09707 -0.00004 0.00045 -0.00472 -0.00427 2.09280 A49 2.11858 -0.00142 0.00028 -0.00243 -0.00215 2.11643 A50 2.04034 0.00082 -0.00071 0.00598 0.00526 2.04560 A51 2.12427 0.00060 0.00044 -0.00355 -0.00311 2.12116 A52 2.24083 -0.00855 0.00171 -0.00836 -0.00666 2.23417 A53 1.86888 -0.00122 -0.00084 -0.00248 -0.00332 1.86556 A54 1.93247 0.00031 0.00039 -0.00018 0.00021 1.93268 A55 1.93241 0.00033 0.00039 -0.00011 0.00028 1.93269 A56 1.91040 0.00056 -0.00004 0.00133 0.00129 1.91169 A57 1.91008 0.00051 -0.00005 0.00101 0.00096 1.91105 A58 1.90910 -0.00049 0.00012 0.00042 0.00054 1.90964 A59 1.99714 -0.00048 0.00034 -0.00156 -0.00122 1.99591 A60 1.89688 0.00018 0.00009 -0.00071 -0.00062 1.89626 A61 1.89692 0.00017 0.00008 -0.00080 -0.00072 1.89621 A62 1.89968 0.00018 -0.00012 0.00231 0.00219 1.90187 A63 1.89969 0.00018 -0.00013 0.00231 0.00217 1.90186 A64 1.86947 -0.00021 -0.00029 -0.00160 -0.00190 1.86757 A65 1.95525 0.00010 0.00029 0.00035 0.00065 1.95590 A66 1.95533 0.00010 0.00028 0.00042 0.00070 1.95603 A67 1.88489 -0.00010 -0.00038 0.00260 0.00222 1.88711 D1 1.10511 -0.00008 -0.00229 0.04142 0.03910 1.14421 D2 -3.11130 -0.00008 -0.00296 0.04549 0.04249 -3.06881 D3 -0.95212 0.00016 -0.00182 0.04302 0.04117 -0.91095 D4 -3.09073 0.00002 -0.00296 0.05674 0.05381 -3.03692 D5 -1.02396 0.00001 -0.00363 0.06081 0.05721 -0.96675 D6 1.13522 0.00025 -0.00248 0.05834 0.05588 1.19111 D7 -1.02412 0.00046 -0.00249 0.04933 0.04685 -0.97727 D8 1.04265 0.00045 -0.00316 0.05340 0.05024 1.09290 D9 -3.08135 0.00069 -0.00202 0.05093 0.04892 -3.03243 D10 -1.23433 0.00007 0.00280 -0.12820 -0.12541 -1.35974 D11 2.88863 -0.00309 0.00241 -0.14814 -0.14572 2.74291 D12 0.88501 -0.00138 0.00209 -0.13197 -0.12989 0.75511 D13 -0.21712 -0.00252 0.00156 -0.21292 -0.21139 -0.42852 D14 2.89236 -0.00184 -0.00078 -0.15937 -0.16018 2.73218 D15 1.90535 -0.00215 0.00090 -0.19534 -0.19444 1.71091 D16 -1.26835 -0.00147 -0.00144 -0.14178 -0.14322 -1.41157 D17 -2.32024 -0.00277 0.00164 -0.21006 -0.20839 -2.52863 D18 0.78924 -0.00209 -0.00070 -0.15650 -0.15717 0.63207 D19 0.06152 -0.00014 0.00088 -0.00638 -0.00542 0.05609 D20 -3.06043 -0.00004 0.00106 -0.01130 -0.01012 -3.07055 D21 -0.01065 0.00015 0.00044 -0.00173 -0.00132 -0.01197 D22 3.13185 0.00009 -0.00023 0.00198 0.00173 3.13358 D23 0.01358 0.00001 -0.00092 0.00864 0.00778 0.02136 D24 -3.12280 0.00019 0.00069 0.00264 0.00346 -3.11934 D25 -3.13758 -0.00002 -0.00123 0.00835 0.00713 -3.13045 D26 0.00923 0.00016 0.00039 0.00235 0.00281 0.01204 D27 -0.02884 -0.00004 -0.00046 0.00090 0.00039 -0.02845 D28 3.11187 0.00002 0.00018 -0.00275 -0.00261 3.10926 D29 3.12227 -0.00001 -0.00016 0.00119 0.00105 3.12332 D30 -0.02021 0.00005 0.00048 -0.00245 -0.00195 -0.02216 D31 -3.11468 0.00009 -0.00003 0.00524 0.00524 -3.10944 D32 0.01695 0.00005 -0.00036 0.00493 0.00455 0.02150 D33 -3.13681 0.00060 -0.00017 0.03832 0.03849 -3.09832 D34 0.03822 -0.00003 0.00231 -0.01724 -0.01497 0.02325 D35 -0.00030 0.00042 -0.00175 0.04416 0.04270 0.04240 D36 -3.10846 -0.00021 0.00073 -0.01140 -0.01076 -3.11922 D37 3.09705 -0.00064 0.00004 -0.03695 -0.03651 3.06053 D38 -0.06370 -0.00067 -0.00012 -0.03194 -0.03177 -0.09547 D39 -0.07598 0.00011 -0.00222 0.01574 0.01348 -0.06251 D40 3.04645 0.00008 -0.00238 0.02075 0.01822 3.06467 D41 0.00140 -0.00001 0.00043 -0.00467 -0.00423 -0.00284 D42 -3.13162 -0.00003 0.00032 -0.00387 -0.00356 -3.13519 D43 -3.13934 -0.00007 -0.00019 -0.00117 -0.00136 -3.14071 D44 0.01082 -0.00009 -0.00031 -0.00038 -0.00069 0.01013 D45 0.00138 0.00003 0.00002 0.00067 0.00068 0.00207 D46 3.13993 0.00006 0.00010 0.00158 0.00168 -3.14157 D47 -3.13105 0.00000 -0.00011 0.00151 0.00140 -3.12965 D48 0.00750 0.00004 -0.00002 0.00242 0.00240 0.00989 D49 -0.00390 -0.00012 0.00005 -0.00464 -0.00458 -0.00848 D50 3.13608 -0.00005 0.00008 -0.00270 -0.00261 3.13347 D51 -0.00528 0.00009 0.00012 0.00186 0.00199 -0.00330 D52 3.13802 0.00001 0.00009 -0.00019 -0.00010 3.13792 D53 3.13913 0.00006 0.00004 0.00103 0.00107 3.14020 D54 -0.00075 -0.00002 0.00001 -0.00103 -0.00102 -0.00177 D55 -3.13779 -0.00003 -0.00009 -0.00041 -0.00050 -3.13829 D56 0.00358 -0.00000 -0.00006 0.00060 0.00053 0.00411 D57 0.00073 0.00001 -0.00000 0.00051 0.00051 0.00124 D58 -3.14109 0.00004 0.00003 0.00152 0.00154 -3.13954 D59 -3.13969 -0.00006 -0.00005 -0.00115 -0.00119 -3.14088 D60 0.00093 -0.00005 -0.00003 -0.00111 -0.00114 -0.00021 D61 0.00027 0.00001 -0.00002 0.00082 0.00079 0.00107 D62 3.14089 0.00002 0.00000 0.00085 0.00085 -3.14144 D63 0.00023 0.00000 0.00003 -0.00009 -0.00006 0.00017 D64 3.14136 -0.00000 0.00000 -0.00021 -0.00021 3.14115 D65 -3.14036 -0.00001 0.00000 -0.00012 -0.00011 -3.14048 D66 0.00077 -0.00001 -0.00002 -0.00024 -0.00026 0.00050 D67 -0.00027 0.00001 0.00001 0.00018 0.00019 -0.00008 D68 3.14150 0.00000 0.00000 0.00003 0.00003 3.14153 D69 3.14152 -0.00002 -0.00002 -0.00067 -0.00069 3.14083 D70 0.00010 -0.00002 -0.00002 -0.00082 -0.00085 -0.00075 D71 0.00027 -0.00001 -0.00008 -0.00026 -0.00034 -0.00007 D72 -3.14154 0.00002 -0.00005 0.00069 0.00063 -3.14091 D73 -0.00023 -0.00001 -0.00002 -0.00041 -0.00042 -0.00065 D74 3.14118 -0.00001 -0.00002 -0.00024 -0.00026 3.14092 D75 -3.14136 -0.00001 0.00000 -0.00028 -0.00028 3.14155 D76 0.00005 -0.00001 0.00001 -0.00012 -0.00011 -0.00006 D77 3.14093 -0.00003 -0.00000 -0.00246 -0.00246 3.13848 D78 1.05941 -0.00015 0.00034 -0.00246 -0.00213 1.05728 D79 -1.06114 0.00003 -0.00035 -0.00279 -0.00314 -1.06428 D80 3.14144 0.00000 0.00001 0.00016 0.00017 -3.14158 D81 1.01433 -0.00003 -0.00013 -0.00124 -0.00137 1.01296 D82 -1.01459 0.00003 0.00013 0.00148 0.00161 -1.01298 D83 -1.04604 -0.00003 -0.00004 -0.00077 -0.00081 -1.04685 D84 3.11003 -0.00006 -0.00018 -0.00217 -0.00235 3.10769 D85 1.08112 -0.00000 0.00008 0.00055 0.00063 1.08175 D86 1.04599 0.00003 0.00006 0.00118 0.00124 1.04723 D87 -1.08112 0.00000 -0.00008 -0.00022 -0.00030 -1.08142 D88 -3.11004 0.00006 0.00017 0.00250 0.00268 -3.10736 D89 1.06109 0.00000 -0.00005 0.00206 0.00201 1.06310 D90 -1.06039 -0.00001 0.00003 -0.00187 -0.00185 -1.06223 D91 -3.09651 0.00003 0.00021 0.00180 0.00201 -3.09451 D92 1.06519 0.00002 0.00028 -0.00213 -0.00185 1.06334 D93 -1.06455 -0.00002 -0.00028 0.00243 0.00215 -1.06240 D94 3.09715 -0.00003 -0.00020 -0.00150 -0.00170 3.09545 Item Value Threshold Converged? Maximum Force 0.008549 0.000450 NO RMS Force 0.001628 0.000300 NO Maximum Displacement 0.489149 0.001800 NO RMS Displacement 0.089473 0.001200 NO Predicted change in Energy=-2.437139D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 7.025345 -5.016046 2.280468 2 6 0 6.772265 -6.101925 3.317630 3 8 0 7.385235 -5.583330 1.051970 4 7 0 5.129989 -2.071537 1.155354 5 6 0 3.579716 -3.717115 1.939169 6 6 0 4.584904 -4.533445 2.239893 7 7 0 5.881739 -4.152796 2.023031 8 6 0 6.180889 -2.879635 1.503519 9 1 0 7.806551 -4.359655 2.629608 10 1 0 7.711932 -6.612073 3.507659 11 1 0 6.421262 -5.688730 4.258394 12 1 0 6.070686 -6.845643 2.958492 13 1 0 8.295817 -5.857133 1.080320 14 6 0 3.920217 -2.451657 1.360969 15 8 0 7.325562 -2.540586 1.397251 16 7 0 2.903217 -1.633852 1.017869 17 1 0 4.400506 -5.500694 2.655025 18 8 0 2.280504 -4.069164 2.158110 19 1 0 3.175418 -0.769504 0.621091 20 6 0 1.546180 -1.973030 1.217300 21 6 0 1.276577 -3.219415 1.801487 22 6 0 -0.001382 -3.653990 2.047177 23 6 0 0.464386 -1.161377 0.879081 24 6 0 -1.066706 -2.833567 1.705305 25 1 0 -0.142545 -4.617481 2.496538 26 6 0 -0.834749 -1.609535 1.131159 27 8 0 0.488914 0.069872 0.307689 28 1 0 -2.074063 -3.156303 1.889352 29 1 0 -1.640546 -0.956734 0.856983 30 6 0 1.609586 0.820784 -0.079422 31 6 0 1.085890 2.125702 -0.670812 32 1 0 2.189025 0.288598 -0.829459 33 1 0 2.241552 1.038817 0.777749 34 7 0 2.118976 3.031400 -1.127259 35 1 0 0.482311 2.627714 0.077116 36 1 0 0.430379 1.891121 -1.502046 37 1 0 2.679751 2.627656 -1.853852 38 1 0 2.728707 3.313289 -0.382909 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522788 0.000000 3 O 1.400193 2.403724 0.000000 4 N 3.678097 4.859685 4.174867 0.000000 5 C 3.698117 4.216615 4.330341 2.392831 0.000000 6 C 2.488032 2.899343 3.217961 2.744874 1.329373 7 N 1.455785 2.503622 2.291263 2.376896 2.344389 8 C 2.425080 3.744847 2.994046 1.370632 2.767176 9 H 1.078439 2.139772 2.040547 3.817446 4.330785 10 H 2.127134 1.085972 2.682434 5.728546 5.283574 11 H 2.174767 1.085804 3.349852 4.937645 4.164187 12 H 2.172214 1.083656 2.637480 5.189249 4.126940 13 H 1.939557 2.717846 0.951279 4.935468 5.249658 14 C 4.130786 5.028634 4.680728 1.284647 1.432355 15 O 2.645394 4.083764 3.062854 2.258110 3.963491 16 N 5.479538 6.342090 5.973945 2.273539 2.376221 17 H 2.695358 2.534910 3.388985 3.813172 2.089809 18 O 4.839946 5.064832 5.438246 3.621547 1.363754 19 H 5.967294 6.974478 6.409457 2.408542 3.254105 20 C 6.357006 6.983633 6.867034 3.585697 2.774562 21 C 6.041990 6.388282 6.592843 4.072333 2.360320 22 C 7.161320 7.313599 7.699019 5.443388 3.583282 23 C 7.737476 8.375253 8.214725 4.761572 4.166636 24 C 8.400912 8.644722 8.911978 6.267548 4.735460 25 H 7.182213 7.119857 7.725743 6.006681 3.869954 26 C 8.643281 9.101038 9.130469 5.982652 4.958051 27 O 8.513716 9.307595 8.948290 5.181095 5.153256 28 H 9.295743 9.432613 9.801529 7.322147 5.681743 29 H 9.674812 10.163816 10.144364 6.868184 6.003496 30 C 8.304705 9.279931 8.697750 4.720533 5.343094 31 C 9.746371 10.767375 10.103410 6.107899 6.868018 32 H 7.823100 8.890626 8.063493 4.261337 5.064095 33 H 7.861566 8.829980 8.389607 4.261450 5.075280 34 N 10.022298 11.172634 10.329380 6.349526 7.555077 35 H 10.300152 11.237039 10.771348 6.696750 7.301919 36 H 10.271804 11.284395 10.524278 6.697071 7.294696 37 H 9.716119 10.940680 9.899781 6.094374 7.446681 38 H 9.743332 10.894522 10.143568 6.093337 7.452707 6 7 8 9 10 6 C 0.000000 7 N 1.368833 0.000000 8 C 2.413401 1.407240 0.000000 9 H 3.249783 2.028701 2.470083 0.000000 10 H 3.963108 3.406137 4.504638 2.419363 0.000000 11 H 2.963315 2.765326 3.941844 2.517620 1.755561 12 H 2.840808 2.856958 4.225909 3.049841 1.746376 13 H 4.107023 3.101813 3.676617 2.209551 2.608223 14 C 2.355453 2.679510 2.305239 4.511485 6.024487 15 O 3.491810 2.252875 1.198550 2.249237 4.602186 16 N 3.567780 4.028278 3.539910 5.836984 7.355642 17 H 1.068601 2.100071 3.371303 3.592181 3.595510 18 O 2.352128 3.604738 4.129948 5.553727 6.147201 19 H 4.332947 4.553710 3.776796 6.194410 7.940268 20 C 4.103080 4.919111 4.731214 6.847104 8.048786 21 C 3.586629 4.704020 4.925091 6.680306 7.472279 22 C 4.673821 5.904278 6.254252 7.861361 8.389187 23 C 5.495573 6.293244 6.001728 8.197603 9.441738 24 C 5.925881 7.079703 7.250550 9.050854 9.725742 25 H 4.735156 6.060704 6.632648 7.954389 8.166612 26 C 6.257091 7.237045 7.139397 9.191331 10.184247 27 O 6.457637 7.060870 6.521363 8.863398 10.346989 28 H 6.808909 8.019080 8.268594 9.981110 10.503664 29 H 7.311739 8.255862 8.080248 10.196554 11.246234 30 C 6.549772 6.885354 6.090617 8.519282 10.264168 31 C 8.065950 8.347245 7.465931 9.905549 11.735108 32 H 6.197844 6.441958 5.604950 8.070192 9.845423 33 H 6.219266 6.461775 5.603516 7.971330 9.793548 34 N 8.639757 8.700310 7.639402 10.054365 12.073119 35 H 8.531769 8.883453 8.052286 10.439494 12.223327 36 H 8.516879 8.869748 8.053688 10.514308 12.264683 37 H 8.465797 8.441414 7.338948 9.757459 11.808524 38 H 8.479139 8.454146 7.336790 9.681623 11.767832 11 12 13 14 15 11 H 0.000000 12 H 1.775133 0.000000 13 H 3.693571 3.075043 0.000000 14 C 5.012878 5.146232 5.551749 0.000000 15 O 4.349105 4.748232 3.470062 3.406700 0.000000 16 N 6.270540 6.400128 6.849828 1.349374 4.530257 17 H 2.586427 2.165751 4.216657 3.346922 4.347435 18 O 4.917323 4.766017 6.367296 2.437298 5.326168 19 H 6.925624 7.124990 7.232797 1.982873 4.578521 20 C 6.842595 6.873518 7.788621 2.426061 5.809970 21 C 6.213026 6.121410 7.533085 2.787892 6.100364 22 C 7.090839 6.920054 8.638991 4.158776 7.439501 23 C 8.209814 8.250176 9.133561 3.720188 7.017581 24 C 8.410700 8.283090 9.858468 5.013364 8.403029 25 H 6.880063 6.616822 8.645714 4.741977 7.829083 26 C 8.892082 8.856692 10.070348 4.834426 8.217563 27 O 9.163096 9.274010 9.832298 4.386495 7.398742 28 H 9.175843 9.005066 10.746322 6.058639 9.432615 29 H 9.947569 9.927672 11.081295 5.780214 9.120941 30 C 9.183826 9.375737 9.520781 4.257066 6.793508 31 C 10.669049 10.886003 10.898402 5.754455 8.061305 32 H 8.917765 8.961766 8.871876 3.912033 6.272682 33 H 8.651286 9.032309 9.181493 3.916819 6.248445 34 N 11.115557 11.395848 11.046846 6.284875 8.032977 35 H 11.041625 11.369993 11.577994 6.266377 8.676645 36 H 11.248444 11.315498 11.338835 6.263828 8.694222 37 H 10.978194 11.153496 10.589675 6.137854 7.672284 38 H 10.780214 11.204360 10.827299 6.139659 7.652967 16 17 18 19 20 16 N 0.000000 17 H 4.458096 0.000000 18 O 2.760193 2.605880 0.000000 19 H 0.989254 5.293571 3.748474 0.000000 20 C 1.412927 4.760110 2.412081 2.111482 0.000000 21 C 2.402921 3.961274 1.362763 3.316776 1.402654 22 C 3.684716 4.812110 2.321999 4.521730 2.430900 23 C 2.488050 6.121820 3.659156 2.751330 1.394076 24 C 4.203828 6.156780 3.596602 4.840609 2.793894 25 H 4.512779 4.630819 2.507260 5.416005 3.388417 26 C 3.739762 6.698595 4.099903 4.128833 2.410057 27 O 3.039061 7.200121 4.874984 2.831974 2.473591 28 H 5.277372 6.928381 4.457331 5.904435 3.867551 29 H 4.596755 7.770124 5.172503 4.825371 3.364210 30 C 2.983751 7.431522 5.419250 2.339138 3.080731 31 C 4.504283 8.955992 6.914207 3.797019 4.536125 32 H 2.760164 7.109725 5.284319 2.048572 3.117280 33 H 2.763805 7.137959 5.291350 2.041243 3.122173 34 N 5.194342 9.607689 7.825455 4.315051 5.556021 35 H 4.990666 9.384503 7.239628 4.369190 4.857848 36 H 4.989021 9.363871 7.234964 4.372856 4.855050 37 H 5.143653 9.453097 7.816818 4.232224 5.646527 38 H 5.144593 9.471550 7.820376 4.228092 5.648381 21 22 23 24 25 21 C 0.000000 22 C 1.372005 0.000000 23 C 2.397083 2.791865 0.000000 24 C 2.376784 1.387403 2.413111 0.000000 25 H 2.109879 1.072459 3.863831 2.159277 0.000000 26 C 2.738385 2.390270 1.397190 1.371752 3.375078 27 O 3.697466 4.139246 1.357595 3.578161 5.211630 28 H 3.352385 2.137430 3.382913 1.073685 2.496894 29 H 3.810698 3.373220 2.114972 2.138094 4.281731 30 C 4.468996 5.209726 2.481769 4.868477 6.267397 31 C 5.892274 6.478770 3.686913 5.905416 7.550608 32 H 4.478906 5.349479 2.827705 5.174237 6.369309 33 H 4.484613 5.353936 2.830095 5.176899 6.374312 34 N 6.954127 7.698533 4.933807 7.250505 8.760809 35 H 6.147620 6.601130 3.873072 5.905594 7.664001 36 H 6.143855 6.597853 3.871520 5.903477 7.660211 37 H 7.036948 7.865468 5.170449 7.518543 8.909729 38 H 7.039637 7.867762 5.171306 7.519949 8.912487 26 27 28 29 30 26 C 0.000000 27 O 2.291417 0.000000 28 H 2.122086 4.413470 0.000000 29 H 1.072674 2.426982 2.468163 0.000000 30 C 3.653317 1.403435 5.767371 3.820966 0.000000 31 C 4.570333 2.353780 6.666282 4.389649 1.525388 32 H 4.073100 2.057018 6.118268 4.365839 1.086981 33 H 4.074590 2.057073 6.120394 4.365682 1.087042 34 N 5.946698 3.672442 8.060347 5.828931 2.498852 35 H 4.560694 2.568222 6.578306 4.238276 2.135473 36 H 4.559486 2.568174 6.576496 4.238399 2.135417 37 H 6.262251 4.001786 8.370455 6.233895 2.749299 38 H 6.262972 4.001669 8.371702 6.233843 2.749021 31 32 33 34 35 31 C 0.000000 32 H 2.148726 0.000000 33 H 2.148302 1.774459 0.000000 34 N 1.447723 2.759810 2.759433 0.000000 35 H 1.084306 3.034174 2.471924 2.071751 0.000000 36 H 1.084284 2.472506 3.033848 2.071729 1.743278 37 H 2.047422 2.600266 3.105118 1.002704 2.925300 38 H 2.047462 3.104741 2.599552 1.002642 2.393309 36 37 38 36 H 0.000000 37 H 2.392891 0.000000 38 H 2.925293 1.623627 0.000000 Stoichiometry C14H16N4O4 Framework group C1[X(C14H16N4O4)] Deg. of freedom 108 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.689471 -0.487266 -0.065036 2 6 0 5.440531 0.749433 -0.539766 3 8 0 5.022483 -0.786024 1.261760 4 7 0 1.158074 -1.512875 -0.140935 5 6 0 1.252210 0.877024 -0.069091 6 6 0 2.580866 0.833366 -0.069162 7 7 0 3.239624 -0.365662 -0.114683 8 6 0 2.526339 -1.576367 -0.190459 9 1 0 4.928772 -1.321659 -0.705000 10 1 0 6.500089 0.512417 -0.562024 11 1 0 5.143635 1.042982 -1.542089 12 1 0 5.312850 1.583423 0.140286 13 1 0 5.871988 -1.213187 1.290167 14 6 0 0.560241 -0.376904 -0.091100 15 8 0 3.126091 -2.607252 -0.309197 16 7 0 -0.788096 -0.340884 -0.052408 17 1 0 3.159106 1.731272 -0.032948 18 8 0 0.574017 2.059758 -0.037160 19 1 0 -1.232072 -1.224771 -0.068346 20 6 0 -1.521574 0.865791 -0.004332 21 6 0 -0.788247 2.061471 -0.000287 22 6 0 -1.392004 3.292827 0.040193 23 6 0 -2.912421 0.951283 0.036705 24 6 0 -2.777202 3.360216 0.079836 25 1 0 -0.776269 4.170914 0.040961 26 6 0 -3.521576 2.207998 0.078399 27 8 0 -3.813053 -0.064534 0.043301 28 1 0 -3.268004 4.314608 0.112260 29 1 0 -4.593527 2.232587 0.109167 30 6 0 -3.559540 -1.444487 0.010295 31 6 0 -4.914347 -2.144780 0.040246 32 1 0 -2.973911 -1.748936 0.873937 33 1 0 -3.030379 -1.716929 -0.899335 34 7 0 -4.840045 -3.590313 0.011716 35 1 0 -5.499019 -1.805108 -0.807397 36 1 0 -5.444111 -1.836686 0.934729 37 1 0 -4.344215 -3.957664 0.802046 38 1 0 -4.394626 -3.928330 -0.820533 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4706390 0.1530431 0.1177113 Standard basis: 6-31G(d) (6D, 7F) There are 362 symmetry adapted cartesian basis functions of A symmetry. There are 362 symmetry adapted basis functions of A symmetry. 362 basis functions, 680 primitive gaussians, 362 cartesian basis functions 80 alpha electrons 80 beta electrons nuclear repulsion energy 1796.6573025686 Hartrees. NAtoms= 38 NActive= 38 NUniq= 38 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 362 RedAO= T EigKep= 3.10D-04 NBF= 362 NBsUse= 362 1.00D-06 EigRej= -1.00D+00 NBFU= 362 Initial guess from the checkpoint file: "gau.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999988 0.004574 0.000336 -0.001441 Ang= 0.55 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1056.68219712 A.U. after 14 cycles NFock= 14 Conv=0.19D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000206573 -0.000918632 -0.001745511 2 6 -0.000607676 0.000932455 0.000303999 3 8 0.002501973 -0.004103286 0.002014237 4 7 0.001750360 -0.000358944 0.001047382 5 6 -0.000673502 -0.000142960 -0.000119750 6 6 0.001832833 -0.000400834 -0.003258052 7 7 0.000763338 0.003396914 0.004751101 8 6 0.003059715 0.000865334 0.000225096 9 1 -0.000670238 -0.000958918 -0.000828826 10 1 -0.000882120 0.000471087 -0.000012893 11 1 -0.000040018 -0.000365690 -0.000692078 12 1 0.000146296 0.000168638 0.000247105 13 1 -0.003631646 0.002970293 -0.000854054 14 6 -0.003107692 0.001994854 -0.001550161 15 8 -0.003332720 0.000010889 -0.001169969 16 7 -0.000411239 -0.003792302 0.001906204 17 1 0.000641933 -0.000733055 0.000144784 18 8 -0.000177626 0.000247915 0.000216926 19 1 0.000383944 0.000716529 -0.000285193 20 6 0.000691199 -0.000138627 0.000123418 21 6 0.001042035 0.001655741 -0.001023795 22 6 -0.001484782 0.000631958 -0.000306556 23 6 -0.000252172 0.001219274 -0.000723543 24 6 0.000889604 -0.001280158 0.000585893 25 1 -0.000066550 -0.000429350 0.000186343 26 6 0.002180266 0.001453453 -0.000717107 27 8 -0.001112126 -0.002301115 0.001273570 28 1 -0.000399474 -0.000297638 0.000152542 29 1 -0.000050767 0.000287197 -0.000141256 30 6 0.000702157 -0.000877815 0.000232844 31 6 -0.000566660 -0.000254995 0.000137516 32 1 0.000050055 0.000249466 0.000239814 33 1 0.000044435 -0.000011243 -0.000287928 34 7 0.001106073 -0.000246745 0.000022946 35 1 0.000353759 -0.000203183 -0.000555618 36 1 0.000392160 0.000284659 0.000488921 37 1 -0.000613093 0.000681918 0.001161913 38 1 -0.000658608 -0.000423087 -0.001190266 ------------------------------------------------------------------- Cartesian Forces: Max 0.004751101 RMS 0.001353079 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005312402 RMS 0.000974632 Search for a local minimum. Step number 6 out of a maximum of 211 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 5 6 DE= -2.70D-03 DEPred=-2.44D-03 R= 1.11D+00 TightC=F SS= 1.41D+00 RLast= 5.30D-01 DXNew= 1.4270D+00 1.5903D+00 Trust test= 1.11D+00 RLast= 5.30D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00236 0.00312 0.00430 0.00862 0.00878 Eigenvalues --- 0.01236 0.01252 0.01293 0.01357 0.01507 Eigenvalues --- 0.01550 0.01733 0.01744 0.01773 0.01853 Eigenvalues --- 0.01930 0.01983 0.02079 0.02118 0.02134 Eigenvalues --- 0.02212 0.02292 0.02340 0.02550 0.02570 Eigenvalues --- 0.02699 0.03812 0.03986 0.04752 0.05168 Eigenvalues --- 0.05304 0.05426 0.05513 0.05773 0.05959 Eigenvalues --- 0.08263 0.09675 0.11164 0.13036 0.13566 Eigenvalues --- 0.15622 0.15787 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16013 0.16031 0.16061 Eigenvalues --- 0.16353 0.18110 0.20553 0.21402 0.22095 Eigenvalues --- 0.22172 0.23036 0.23504 0.23667 0.23759 Eigenvalues --- 0.24908 0.24928 0.24996 0.24998 0.25177 Eigenvalues --- 0.25416 0.27795 0.29033 0.31087 0.32932 Eigenvalues --- 0.33539 0.33614 0.33646 0.33685 0.33747 Eigenvalues --- 0.33861 0.33888 0.34621 0.35295 0.36253 Eigenvalues --- 0.36431 0.36850 0.37346 0.37540 0.38463 Eigenvalues --- 0.38946 0.39055 0.39162 0.39263 0.39847 Eigenvalues --- 0.41404 0.42738 0.42853 0.43328 0.44381 Eigenvalues --- 0.46103 0.46188 0.47769 0.49550 0.51395 Eigenvalues --- 0.54502 0.56745 0.57131 0.57584 0.58537 Eigenvalues --- 0.70062 0.83249 0.99459 RFO step: Lambda=-2.20799122D-03 EMin= 2.36019888D-03 Quartic linear search produced a step of 0.62737. Iteration 1 RMS(Cart)= 0.08596317 RMS(Int)= 0.00869626 Iteration 2 RMS(Cart)= 0.02109935 RMS(Int)= 0.00047505 Iteration 3 RMS(Cart)= 0.00046582 RMS(Int)= 0.00034406 Iteration 4 RMS(Cart)= 0.00000030 RMS(Int)= 0.00034406 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87765 -0.00074 -0.00098 -0.00270 -0.00368 2.87397 R2 2.64598 -0.00085 0.00085 0.00026 0.00111 2.64709 R3 2.75103 -0.00155 -0.00058 -0.00630 -0.00689 2.74415 R4 2.03795 -0.00134 -0.00169 -0.00590 -0.00759 2.03036 R5 2.05219 -0.00099 0.00045 -0.00287 -0.00242 2.04977 R6 2.05187 -0.00073 0.00030 -0.00207 -0.00177 2.05010 R7 2.04781 -0.00029 -0.00023 -0.00037 -0.00060 2.04721 R8 1.79766 -0.00436 -0.00067 -0.00937 -0.01004 1.78762 R9 2.59012 -0.00069 -0.00274 -0.00196 -0.00470 2.58542 R10 2.42763 0.00134 0.00152 0.00410 0.00537 2.43300 R11 2.51215 -0.00035 0.00117 0.00018 0.00135 2.51350 R12 2.70676 -0.00053 -0.00110 -0.00136 -0.00274 2.70402 R13 2.57712 0.00005 0.00103 0.00074 0.00176 2.57889 R14 2.58672 -0.00198 -0.00013 -0.00741 -0.00729 2.57943 R15 2.01936 0.00061 -0.00063 0.00278 0.00215 2.02152 R16 2.65930 0.00046 -0.00191 0.00427 0.00262 2.66192 R17 2.26493 -0.00308 0.00083 -0.00184 -0.00101 2.26392 R18 2.54995 -0.00355 0.00006 -0.00861 -0.00856 2.54139 R19 1.86942 0.00085 -0.00045 0.00074 0.00029 1.86971 R20 2.67005 -0.00211 -0.00005 -0.00543 -0.00549 2.66456 R21 2.57525 -0.00032 0.00058 0.00035 0.00094 2.57619 R22 2.65063 -0.00187 -0.00730 -0.00776 -0.01504 2.63559 R23 2.63442 -0.00182 0.00293 0.00091 0.00384 2.63826 R24 2.59271 0.00084 0.00341 0.00373 0.00714 2.59985 R25 2.62181 -0.00094 -0.00399 -0.00566 -0.00965 2.61216 R26 2.02665 0.00047 -0.00041 0.00104 0.00063 2.02728 R27 2.64031 -0.00200 -0.00645 -0.00643 -0.01288 2.62742 R28 2.56548 -0.00346 -0.00410 -0.00745 -0.01155 2.55393 R29 2.59223 0.00122 0.00342 0.00438 0.00781 2.60004 R30 2.02897 0.00049 -0.00035 0.00121 0.00086 2.02983 R31 2.02706 0.00025 -0.00022 0.00034 0.00013 2.02719 R32 2.65211 0.00015 -0.00044 0.00050 0.00006 2.65217 R33 2.88257 -0.00017 -0.00050 -0.00038 -0.00088 2.88169 R34 2.05410 -0.00026 0.00047 -0.00093 -0.00046 2.05363 R35 2.05421 -0.00020 0.00048 -0.00069 -0.00022 2.05399 R36 2.73580 -0.00011 -0.00188 -0.00101 -0.00289 2.73291 R37 2.04904 -0.00067 0.00049 -0.00190 -0.00141 2.04763 R38 2.04900 -0.00067 0.00049 -0.00190 -0.00141 2.04759 R39 1.89484 -0.00146 -0.00001 -0.00334 -0.00335 1.89149 R40 1.89472 -0.00140 0.00000 -0.00319 -0.00319 1.89152 A1 1.92985 0.00020 0.00408 0.00269 0.00674 1.93659 A2 1.99625 -0.00230 0.00798 -0.02385 -0.01592 1.98033 A3 1.91124 0.00064 -0.00169 0.00630 0.00451 1.91575 A4 1.86189 0.00109 0.00060 0.00668 0.00724 1.86914 A5 1.92245 -0.00002 -0.00512 0.01015 0.00500 1.92745 A6 1.83940 0.00044 -0.00655 -0.00129 -0.00787 1.83153 A7 1.88637 0.00017 0.00280 0.00298 0.00579 1.89215 A8 1.95248 0.00001 -0.00511 -0.00237 -0.00747 1.94500 A9 1.95117 0.00014 0.00176 0.00185 0.00360 1.95477 A10 1.88270 -0.00005 0.00273 0.00179 0.00454 1.88724 A11 1.87108 -0.00007 -0.00332 0.00006 -0.00328 1.86780 A12 1.91667 -0.00020 0.00127 -0.00405 -0.00278 1.91390 A13 1.91399 0.00015 0.00097 0.00588 0.00685 1.92084 A14 2.10241 0.00061 -0.00093 0.00550 0.00447 2.10688 A15 2.04214 -0.00086 -0.00043 -0.00502 -0.00550 2.03664 A16 2.12411 0.00064 -0.00023 0.00385 0.00368 2.12779 A17 2.11688 0.00023 0.00066 0.00119 0.00183 2.11871 A18 2.10571 0.00092 -0.00048 0.00481 0.00471 2.11042 A19 2.10974 0.00031 -0.00010 0.00495 0.00464 2.11438 A20 2.06774 -0.00123 0.00058 -0.00975 -0.00937 2.05837 A21 2.15475 -0.00531 0.00823 -0.03120 -0.02547 2.12928 A22 2.02058 0.00453 -0.00819 0.02515 0.01414 2.03472 A23 2.10769 0.00077 0.00015 0.00458 0.00297 2.11066 A24 2.05352 -0.00130 0.00163 -0.00738 -0.00557 2.04795 A25 2.14475 -0.00096 0.00511 -0.00501 -0.00038 2.14437 A26 2.08482 0.00226 -0.00669 0.01288 0.00573 2.09055 A27 2.15303 -0.00011 0.00043 0.00007 0.00020 2.15323 A28 2.08257 0.00057 -0.00072 0.00242 0.00188 2.08445 A29 2.04757 -0.00046 0.00029 -0.00251 -0.00213 2.04545 A30 2.00881 -0.00057 0.00146 -0.00377 -0.00229 2.00652 A31 2.14420 0.00085 -0.00248 0.00331 0.00077 2.14497 A32 2.13014 -0.00028 0.00101 0.00051 0.00155 2.13169 A33 2.09306 -0.00075 -0.00224 -0.00281 -0.00508 2.08798 A34 2.04508 0.00062 0.00273 0.00127 0.00398 2.04906 A35 2.17887 -0.00096 -0.00328 -0.00168 -0.00495 2.17393 A36 2.05923 0.00035 0.00055 0.00041 0.00097 2.06020 A37 2.11937 -0.00048 0.00101 -0.00040 0.00059 2.11996 A38 2.02842 0.00049 -0.00074 -0.00098 -0.00171 2.02671 A39 2.13539 -0.00001 -0.00026 0.00138 0.00112 2.13651 A40 2.07578 -0.00035 -0.00053 -0.00119 -0.00173 2.07405 A41 2.07396 0.00018 -0.00139 -0.00002 -0.00141 2.07255 A42 2.13345 0.00017 0.00192 0.00122 0.00314 2.13659 A43 2.08405 0.00058 0.00090 -0.00079 0.00011 2.08416 A44 2.23461 -0.00122 -0.00580 -0.00122 -0.00702 2.22759 A45 1.96453 0.00063 0.00490 0.00201 0.00691 1.97144 A46 2.09550 -0.00036 0.00069 -0.00106 -0.00037 2.09512 A47 2.09489 -0.00000 0.00199 -0.00023 0.00176 2.09666 A48 2.09280 0.00036 -0.00268 0.00129 -0.00139 2.09140 A49 2.11643 -0.00021 -0.00135 0.00125 -0.00010 2.11633 A50 2.04560 -0.00011 0.00330 -0.00108 0.00222 2.04782 A51 2.12116 0.00031 -0.00195 -0.00017 -0.00213 2.11903 A52 2.23417 -0.00247 -0.00418 -0.00128 -0.00545 2.22872 A53 1.86556 -0.00036 -0.00208 -0.00242 -0.00451 1.86105 A54 1.93268 0.00021 0.00013 0.00187 0.00200 1.93468 A55 1.93269 0.00019 0.00017 0.00154 0.00171 1.93440 A56 1.91169 0.00003 0.00081 -0.00017 0.00065 1.91234 A57 1.91105 0.00005 0.00060 -0.00004 0.00056 1.91161 A58 1.90964 -0.00013 0.00034 -0.00082 -0.00048 1.90916 A59 1.99591 0.00021 -0.00077 0.00101 0.00024 1.99615 A60 1.89626 0.00004 -0.00039 0.00062 0.00023 1.89649 A61 1.89621 0.00004 -0.00045 0.00061 0.00016 1.89636 A62 1.90187 -0.00014 0.00137 -0.00070 0.00067 1.90254 A63 1.90186 -0.00015 0.00136 -0.00074 0.00063 1.90249 A64 1.86757 -0.00002 -0.00119 -0.00092 -0.00211 1.86546 A65 1.95590 0.00020 0.00041 0.00180 0.00220 1.95810 A66 1.95603 0.00019 0.00044 0.00178 0.00221 1.95824 A67 1.88711 -0.00027 0.00139 -0.00174 -0.00036 1.88675 D1 1.14421 0.00027 0.02453 0.01480 0.03935 1.18355 D2 -3.06881 0.00033 0.02666 0.01750 0.04416 -3.02465 D3 -0.91095 0.00018 0.02583 0.01180 0.03763 -0.87332 D4 -3.03692 0.00022 0.03376 0.00878 0.04256 -2.99435 D5 -0.96675 0.00028 0.03589 0.01147 0.04737 -0.91937 D6 1.19111 0.00013 0.03506 0.00578 0.04085 1.23195 D7 -0.97727 -0.00025 0.02939 -0.00376 0.02563 -0.95164 D8 1.09290 -0.00019 0.03152 -0.00106 0.03044 1.12333 D9 -3.03243 -0.00034 0.03069 -0.00676 0.02391 -3.00852 D10 -1.35974 -0.00207 -0.07868 -0.13913 -0.21780 -1.57754 D11 2.74291 -0.00006 -0.09142 -0.11573 -0.20714 2.53577 D12 0.75511 -0.00115 -0.08149 -0.12276 -0.20426 0.55085 D13 -0.42852 -0.00135 -0.13262 -0.13000 -0.26235 -0.69086 D14 2.73218 -0.00043 -0.10049 -0.04200 -0.14268 2.58950 D15 1.71091 -0.00179 -0.12198 -0.13709 -0.25883 1.45208 D16 -1.41157 -0.00086 -0.08985 -0.04909 -0.13917 -1.55074 D17 -2.52863 -0.00110 -0.13074 -0.12302 -0.25357 -2.78220 D18 0.63207 -0.00018 -0.09861 -0.03502 -0.13391 0.49816 D19 0.05609 -0.00047 -0.00340 -0.03401 -0.03756 0.01853 D20 -3.07055 -0.00087 -0.00635 -0.07264 -0.07941 3.13323 D21 -0.01197 0.00005 -0.00083 0.00034 -0.00033 -0.01230 D22 3.13358 0.00009 0.00109 0.00624 0.00749 3.14107 D23 0.02136 0.00008 0.00488 0.00899 0.01365 0.03501 D24 -3.11934 0.00010 0.00217 0.00538 0.00710 -3.11223 D25 -3.13045 0.00011 0.00447 0.01047 0.01495 -3.11551 D26 0.01204 0.00013 0.00176 0.00687 0.00840 0.02043 D27 -0.02845 0.00014 0.00024 0.01310 0.01349 -0.01496 D28 3.10926 0.00009 -0.00164 0.00732 0.00584 3.11510 D29 3.12332 0.00010 0.00066 0.01161 0.01220 3.13551 D30 -0.02216 0.00006 -0.00122 0.00583 0.00454 -0.01762 D31 -3.10944 0.00001 0.00329 -0.00045 0.00267 -3.10677 D32 0.02150 0.00004 0.00286 0.00106 0.00398 0.02548 D33 -3.09832 0.00049 0.02415 0.04886 0.07203 -3.02628 D34 0.02325 -0.00045 -0.00939 -0.04317 -0.05266 -0.02941 D35 0.04240 0.00047 0.02679 0.05239 0.07839 0.12079 D36 -3.11922 -0.00046 -0.00675 -0.03965 -0.04631 3.11766 D37 3.06053 -0.00031 -0.02291 -0.03026 -0.05447 3.00606 D38 -0.09547 0.00004 -0.01993 0.00684 -0.01402 -0.10950 D39 -0.06251 0.00066 0.00845 0.05561 0.06417 0.00166 D40 3.06467 0.00101 0.01143 0.09270 0.10461 -3.11390 D41 -0.00284 -0.00007 -0.00266 -0.00698 -0.00963 -0.01247 D42 -3.13519 -0.00014 -0.00224 -0.01378 -0.01601 3.13199 D43 -3.14071 -0.00003 -0.00086 -0.00144 -0.00229 3.14019 D44 0.01013 -0.00010 -0.00044 -0.00824 -0.00867 0.00146 D45 0.00207 0.00005 0.00043 0.00382 0.00428 0.00635 D46 -3.14157 0.00008 0.00105 0.00603 0.00711 -3.13446 D47 -3.12965 -0.00003 0.00088 -0.00342 -0.00253 -3.13218 D48 0.00989 -0.00000 0.00150 -0.00121 0.00030 0.01019 D49 -0.00848 -0.00010 -0.00287 -0.00578 -0.00868 -0.01716 D50 3.13347 -0.00006 -0.00164 -0.00377 -0.00544 3.12803 D51 -0.00330 0.00006 0.00125 0.00350 0.00476 0.00147 D52 3.13792 0.00002 -0.00006 0.00137 0.00131 3.13923 D53 3.14020 0.00004 0.00067 0.00144 0.00213 -3.14086 D54 -0.00177 -0.00001 -0.00064 -0.00068 -0.00132 -0.00309 D55 -3.13829 -0.00001 -0.00031 -0.00049 -0.00079 -3.13908 D56 0.00411 -0.00002 0.00033 -0.00125 -0.00091 0.00320 D57 0.00124 0.00002 0.00032 0.00174 0.00206 0.00330 D58 -3.13954 0.00001 0.00097 0.00098 0.00194 -3.13760 D59 -3.14088 -0.00005 -0.00075 -0.00253 -0.00329 3.13902 D60 -0.00021 -0.00004 -0.00071 -0.00167 -0.00239 -0.00260 D61 0.00107 -0.00001 0.00050 -0.00051 -0.00001 0.00106 D62 -3.14144 0.00000 0.00053 0.00036 0.00089 -3.14055 D63 0.00017 0.00001 -0.00004 0.00063 0.00059 0.00076 D64 3.14115 0.00001 -0.00013 0.00057 0.00044 3.14159 D65 -3.14048 -0.00000 -0.00007 -0.00027 -0.00034 -3.14081 D66 0.00050 -0.00001 -0.00017 -0.00032 -0.00049 0.00001 D67 -0.00008 -0.00002 0.00012 -0.00166 -0.00154 -0.00162 D68 3.14153 -0.00001 0.00002 -0.00072 -0.00070 3.14084 D69 3.14083 -0.00001 -0.00043 -0.00102 -0.00145 3.13938 D70 -0.00075 0.00000 -0.00053 -0.00007 -0.00060 -0.00135 D71 -0.00007 0.00006 -0.00021 0.00596 0.00575 0.00567 D72 -3.14091 0.00005 0.00040 0.00524 0.00564 -3.13527 D73 -0.00065 0.00000 -0.00027 0.00046 0.00019 -0.00046 D74 3.14092 -0.00001 -0.00016 -0.00053 -0.00069 3.14023 D75 3.14155 0.00001 -0.00017 0.00051 0.00034 -3.14129 D76 -0.00006 -0.00001 -0.00007 -0.00047 -0.00054 -0.00060 D77 3.13848 -0.00002 -0.00154 -0.00110 -0.00265 3.13583 D78 1.05728 0.00004 -0.00133 -0.00049 -0.00182 1.05546 D79 -1.06428 -0.00007 -0.00197 -0.00176 -0.00373 -1.06801 D80 -3.14158 -0.00000 0.00010 -0.00019 -0.00009 3.14152 D81 1.01296 0.00000 -0.00086 -0.00043 -0.00129 1.01167 D82 -1.01298 -0.00001 0.00101 -0.00001 0.00100 -1.01198 D83 -1.04685 0.00006 -0.00051 0.00054 0.00003 -1.04682 D84 3.10769 0.00007 -0.00147 0.00030 -0.00118 3.10651 D85 1.08175 0.00005 0.00040 0.00072 0.00112 1.08286 D86 1.04723 -0.00005 0.00078 -0.00060 0.00018 1.04741 D87 -1.08142 -0.00005 -0.00019 -0.00084 -0.00102 -1.08244 D88 -3.10736 -0.00006 0.00168 -0.00041 0.00127 -3.10609 D89 1.06310 -0.00003 0.00126 0.00025 0.00151 1.06462 D90 -1.06223 0.00003 -0.00116 -0.00009 -0.00125 -1.06348 D91 -3.09451 0.00006 0.00126 0.00122 0.00248 -3.09203 D92 1.06334 0.00012 -0.00116 0.00088 -0.00028 1.06306 D93 -1.06240 -0.00012 0.00135 -0.00067 0.00068 -1.06172 D94 3.09545 -0.00006 -0.00107 -0.00101 -0.00208 3.09337 Item Value Threshold Converged? Maximum Force 0.005312 0.000450 NO RMS Force 0.000975 0.000300 NO Maximum Displacement 0.544231 0.001800 NO RMS Displacement 0.102960 0.001200 NO Predicted change in Energy=-1.858684D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 6.997329 -5.037278 2.233982 2 6 0 6.828187 -5.970834 3.422601 3 8 0 7.141589 -5.762187 1.044075 4 7 0 5.123017 -2.060015 1.169776 5 6 0 3.573574 -3.719805 1.928824 6 6 0 4.586317 -4.527825 2.229802 7 7 0 5.879185 -4.129614 2.047937 8 6 0 6.177597 -2.865196 1.503491 9 1 0 7.848168 -4.400152 2.390591 10 1 0 7.761238 -6.502167 3.576423 11 1 0 6.599392 -5.420924 4.329346 12 1 0 6.063390 -6.717619 3.246486 13 1 0 8.056493 -5.938251 0.880357 14 6 0 3.911370 -2.446495 1.370199 15 8 0 7.319202 -2.548023 1.326343 16 7 0 2.894228 -1.633902 1.032973 17 1 0 4.414384 -5.506471 2.626079 18 8 0 2.274360 -4.085540 2.130452 19 1 0 3.165049 -0.762180 0.651286 20 6 0 1.540703 -1.987359 1.209617 21 6 0 1.271117 -3.236929 1.767353 22 6 0 -0.010823 -3.685018 1.987873 23 6 0 0.458683 -1.175312 0.864765 24 6 0 -1.071167 -2.867947 1.643186 25 1 0 -0.150481 -4.656370 2.421289 26 6 0 -0.835673 -1.630750 1.089166 27 8 0 0.495304 0.057821 0.312903 28 1 0 -2.080591 -3.196964 1.806252 29 1 0 -1.641898 -0.979474 0.812373 30 6 0 1.628421 0.803864 -0.046518 31 6 0 1.119026 2.117064 -0.630827 32 1 0 2.217279 0.277481 -0.792953 33 1 0 2.247851 1.009037 0.822746 34 7 0 2.161124 3.022991 -1.060724 35 1 0 0.505335 2.612271 0.112312 36 1 0 0.475005 1.894794 -1.473375 37 1 0 2.730797 2.628444 -1.782993 38 1 0 2.759920 3.295835 -0.306467 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.520839 0.000000 3 O 1.400780 2.408141 0.000000 4 N 3.675551 4.824659 4.218591 0.000000 5 C 3.681162 4.229777 4.205334 2.394125 0.000000 6 C 2.464252 2.920792 3.075551 2.738939 1.330087 7 N 1.452140 2.486041 2.294928 2.371961 2.344776 8 C 2.433828 3.708267 3.087540 1.368145 2.773482 9 H 1.074422 2.138328 2.041446 3.793821 4.352959 10 H 2.128757 1.084693 2.710041 5.699550 5.290809 11 H 2.167045 1.084866 3.347154 4.843374 4.220413 12 H 2.172775 1.083336 2.631725 5.185586 4.113673 13 H 1.940588 2.823615 0.945966 4.871320 5.110514 14 C 4.120852 5.014095 4.640527 1.287488 1.430905 15 O 2.669045 4.043641 3.231420 2.255192 3.970615 16 N 5.464506 6.324187 5.923085 2.273277 2.369610 17 H 2.654334 2.583898 3.163191 3.808023 2.094111 18 O 4.819021 5.095226 5.261300 3.624983 1.364688 19 H 5.955481 6.944699 6.400564 2.405586 3.247544 20 C 6.334516 6.980176 6.756231 3.583272 2.766079 21 C 6.020673 6.410547 6.431369 4.071776 2.358082 22 C 7.141664 7.352242 7.507488 5.446672 3.585052 23 C 7.716439 8.373180 8.107577 4.757283 4.160434 24 C 8.375898 8.671449 8.728397 6.264566 4.730842 25 H 7.160402 7.171628 7.502921 6.009752 3.871467 26 C 8.618060 9.111312 8.983736 5.974676 4.950822 27 O 8.480973 9.280103 8.864548 5.160929 5.133946 28 H 9.272450 9.469597 9.602597 7.320500 5.679609 29 H 9.650025 10.171987 10.003883 6.859984 5.996418 30 C 8.254985 9.217857 8.642768 4.679035 5.305579 31 C 9.692584 10.697612 10.057791 6.059876 6.829762 32 H 7.762595 8.835882 8.006316 4.214203 5.022539 33 H 7.817100 8.743988 8.357460 4.219726 5.034173 34 N 9.960517 11.080188 10.315743 6.291652 7.509841 35 H 10.254905 11.162714 10.725652 6.653681 7.266980 36 H 10.214638 11.233950 10.459936 6.650623 7.259464 37 H 9.648973 10.855156 9.891921 6.035165 7.401900 38 H 9.687635 10.785541 10.152376 6.037271 7.407952 6 7 8 9 10 6 C 0.000000 7 N 1.364974 0.000000 8 C 2.413304 1.408625 0.000000 9 H 3.268306 2.016803 2.435949 0.000000 10 H 3.973857 3.392256 4.475771 2.414999 0.000000 11 H 3.042726 2.718640 3.833421 2.521941 1.756663 12 H 2.830298 2.858010 4.229922 3.047727 1.742976 13 H 3.981511 3.061875 3.655436 2.165630 2.770189 14 C 2.350831 2.676661 2.308433 4.511801 6.011438 15 O 3.493496 2.257383 1.198016 2.200639 4.570942 16 N 3.559544 4.021032 3.538076 5.834105 7.338728 17 H 1.069740 2.091800 3.368302 3.615283 3.618840 18 O 2.355978 3.606039 4.137340 5.588738 6.167395 19 H 4.323401 4.544973 3.771521 6.179937 7.913838 20 C 4.095181 4.910648 4.728398 6.855682 8.042408 21 C 3.587593 4.702118 4.927612 6.708138 7.487068 22 C 4.680016 5.907069 6.261252 7.901730 8.418121 23 C 5.489994 6.285670 5.997471 8.205622 9.436938 24 C 5.925069 7.075523 7.250111 9.080793 9.744555 25 H 4.742409 6.064135 6.640424 8.002810 8.205888 26 C 6.252365 7.228616 7.133126 9.207192 10.189408 27 O 6.437316 7.037836 6.499998 8.846181 10.318808 28 H 6.811626 8.017873 8.270393 10.018451 10.531831 29 H 7.306885 8.247224 8.073295 10.210444 11.249848 30 C 6.508278 6.840683 6.046447 8.467971 10.203687 31 C 8.022459 8.297944 7.413998 9.842988 11.666665 32 H 6.151452 6.395522 5.552854 7.982613 9.787265 33 H 6.172931 6.410415 5.560216 7.942356 9.715882 34 N 8.586264 8.639879 7.574826 9.967803 11.983031 35 H 8.492299 8.836172 8.007033 10.405856 12.154060 36 H 8.477408 8.826001 8.002424 10.436480 12.210594 37 H 8.411758 8.382107 7.270591 9.644037 11.721636 38 H 8.424846 8.391086 7.274253 9.612107 11.665798 11 12 13 14 15 11 H 0.000000 12 H 1.772371 0.000000 13 H 3.779721 3.190367 0.000000 14 C 4.982895 5.137523 5.441907 0.000000 15 O 4.217786 4.759154 3.498021 3.409626 0.000000 16 N 6.239860 6.386502 6.723072 1.344844 4.527921 17 H 2.771768 2.137991 4.061889 3.345700 4.345077 18 O 5.032324 4.746591 6.199060 2.438085 5.334883 19 H 6.857603 7.113557 7.125336 1.977561 4.571861 20 C 6.863848 6.854115 7.627154 2.420053 5.806808 21 C 6.302710 6.104828 7.356985 2.784503 6.103148 22 C 7.224320 6.904842 8.448979 4.159214 7.447123 23 C 8.230240 8.234228 8.967305 3.713815 7.011712 24 C 8.518839 8.263925 9.660376 5.007776 8.402442 25 H 7.055920 6.598627 8.448201 4.742043 7.838379 26 C 8.952339 8.838967 9.882752 4.824815 8.209728 27 O 9.132817 9.247490 9.666771 4.365659 7.374487 28 H 9.308818 8.988532 10.541936 6.054498 9.434380 29 H 10.000722 9.910736 10.892791 5.770798 9.111851 30 C 9.088824 9.331962 9.361374 4.217081 6.745730 31 C 10.557414 10.841213 10.737794 5.712036 8.002232 32 H 8.826816 8.946567 8.690899 3.869007 6.205199 33 H 8.519187 8.951763 9.055852 3.873977 6.214892 34 N 10.956768 11.342804 10.900781 6.236026 7.958646 35 H 10.929462 11.303180 11.433342 6.226915 8.633150 36 H 11.166889 11.299593 11.152382 6.224252 8.626707 37 H 10.822155 11.124331 10.432868 6.090269 7.584012 38 H 10.593120 11.126798 10.711236 6.091912 7.589716 16 17 18 19 20 16 N 0.000000 17 H 4.454845 0.000000 18 O 2.756669 2.616179 0.000000 19 H 0.989407 5.288566 3.745127 0.000000 20 C 1.410024 4.759049 2.405941 2.109810 0.000000 21 C 2.396560 3.970939 1.363260 3.310131 1.394694 22 C 3.682151 4.827779 2.324394 4.518363 2.427954 23 C 2.484045 6.124437 3.656238 2.746028 1.396106 24 C 4.197569 6.165967 3.593398 4.833596 2.790212 25 H 4.509212 4.647859 2.508044 5.412057 3.384061 26 C 3.730326 6.704208 4.096654 4.117272 2.406001 27 O 3.022460 7.188276 4.861683 2.813262 2.465708 28 H 5.271617 6.941947 4.456486 5.897360 3.864309 29 H 4.588397 7.775717 5.169338 4.814552 3.361932 30 C 2.951317 7.397613 5.390983 2.302314 3.062106 31 C 4.470941 8.921048 6.887071 3.757668 4.517890 32 H 2.728672 7.069027 5.252191 2.016182 3.097990 33 H 2.728942 7.099135 5.259802 2.001964 3.102921 34 N 5.158261 9.561454 7.792793 4.273917 5.535610 35 H 4.958267 9.354873 7.215470 4.330300 4.840730 36 H 4.958439 9.332896 7.210384 4.337054 4.837900 37 H 5.111161 9.404851 7.784662 4.196502 5.628293 38 H 5.110229 9.424312 7.788391 4.189141 5.630021 21 22 23 24 25 21 C 0.000000 22 C 1.375784 0.000000 23 C 2.392693 2.789343 0.000000 24 C 2.374417 1.382297 2.410684 0.000000 25 H 2.112672 1.072790 3.861556 2.156749 0.000000 26 C 2.734651 2.389157 1.390373 1.375882 3.376155 27 O 3.684113 4.131650 1.351484 3.575417 5.204414 28 H 3.352171 2.134273 3.379554 1.074141 2.496690 29 H 3.807065 3.370783 2.110341 2.140634 4.281647 30 C 4.443625 5.193835 2.473026 4.860563 6.250497 31 C 5.868530 6.465161 3.675946 5.900713 7.537006 32 H 4.449884 5.329055 2.819804 5.161625 6.346694 33 H 4.458085 5.337910 2.823875 5.169140 6.356428 34 N 6.926523 7.681710 4.922555 7.243064 8.743026 35 H 6.126886 6.590903 3.861884 5.904382 7.654712 36 H 6.121331 6.584115 3.859108 5.898076 7.647051 37 H 7.009866 7.848294 5.161558 7.510256 8.890797 38 H 7.013863 7.853236 5.163199 7.514691 8.896552 26 27 28 29 30 26 C 0.000000 27 O 2.285904 0.000000 28 H 2.125338 4.411230 0.000000 29 H 1.072741 2.427568 2.469314 0.000000 30 C 3.645392 1.403466 5.761610 3.822692 0.000000 31 C 4.563478 2.349497 6.664518 4.392502 1.524924 32 H 4.062540 2.058243 6.107317 4.364660 1.086737 33 H 4.067871 2.058196 6.114993 4.368574 1.086926 34 N 5.938023 3.667974 8.056024 5.830196 2.497380 35 H 4.555851 2.562334 6.580552 4.242798 2.134687 36 H 4.551258 2.562356 6.573661 4.238789 2.134577 37 H 6.253778 3.999789 8.364659 6.234858 2.749486 38 H 6.256782 3.999604 8.369621 6.237473 2.749142 31 32 33 34 35 31 C 0.000000 32 H 2.148606 0.000000 33 H 2.148218 1.773863 0.000000 34 N 1.446195 2.759108 2.758802 0.000000 35 H 1.083560 3.033397 2.472132 2.070347 0.000000 36 H 1.083538 2.472690 3.033104 2.070291 1.740717 37 H 2.046168 2.602097 3.105735 1.000934 2.923204 38 H 2.046275 3.105090 2.601303 1.000952 2.392862 36 37 38 36 H 0.000000 37 H 2.392217 0.000000 38 H 2.923256 1.620614 0.000000 Stoichiometry C14H16N4O4 Framework group C1[X(C14H16N4O4)] Deg. of freedom 108 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.671105 -0.498577 -0.012915 2 6 0 5.426715 0.620544 -0.712610 3 8 0 4.955559 -0.514037 1.358592 4 7 0 1.145077 -1.528370 -0.140697 5 6 0 1.251515 0.862618 -0.080058 6 6 0 2.580293 0.803734 -0.083838 7 7 0 3.228997 -0.395492 -0.148599 8 6 0 2.510472 -1.606729 -0.177792 9 1 0 4.924525 -1.442478 -0.459246 10 1 0 6.485457 0.385848 -0.689319 11 1 0 5.124545 0.714697 -1.750282 12 1 0 5.301610 1.571450 -0.208880 13 1 0 5.698511 -1.074089 1.529520 14 6 0 0.552759 -0.385878 -0.102027 15 8 0 3.101316 -2.648531 -0.205951 16 7 0 -0.790804 -0.338966 -0.066747 17 1 0 3.173639 1.692830 -0.041505 18 8 0 0.582152 2.051388 -0.046108 19 1 0 -1.240045 -1.220323 -0.084623 20 6 0 -1.513715 0.870401 -0.011984 21 6 0 -0.780400 2.056710 -0.002486 22 6 0 -1.380048 3.293967 0.046506 23 6 0 -2.906233 0.959221 0.034001 24 6 0 -2.759869 3.364826 0.089137 25 1 0 -0.758875 4.168615 0.050223 26 6 0 -3.509352 2.211010 0.083089 27 8 0 -3.798164 -0.056135 0.038416 28 1 0 -3.249767 4.319962 0.127763 29 1 0 -4.581161 2.240352 0.116826 30 6 0 -3.530754 -1.433464 0.004123 31 6 0 -4.881163 -2.141139 0.035494 32 1 0 -2.941830 -1.734705 0.866341 33 1 0 -3.001000 -1.701841 -0.906231 34 7 0 -4.799234 -3.584710 0.005988 35 1 0 -5.469150 -1.803681 -0.809784 36 1 0 -5.411630 -1.836035 0.929681 37 1 0 -4.302737 -3.951370 0.793973 38 1 0 -4.355209 -3.921386 -0.825514 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4695883 0.1546253 0.1189807 Standard basis: 6-31G(d) (6D, 7F) There are 362 symmetry adapted cartesian basis functions of A symmetry. There are 362 symmetry adapted basis functions of A symmetry. 362 basis functions, 680 primitive gaussians, 362 cartesian basis functions 80 alpha electrons 80 beta electrons nuclear repulsion energy 1800.1518870530 Hartrees. NAtoms= 38 NActive= 38 NUniq= 38 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 362 RedAO= T EigKep= 3.08D-04 NBF= 362 NBsUse= 362 1.00D-06 EigRej= -1.00D+00 NBFU= 362 Initial guess from the checkpoint file: "gau.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999972 0.007499 0.000391 0.000166 Ang= 0.86 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1056.68416526 A.U. after 14 cycles NFock= 14 Conv=0.26D-08 -V/T= 2.0013 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001884923 -0.000815567 -0.001923097 2 6 0.000622056 -0.000810368 0.000328495 3 8 -0.000493942 -0.002940571 0.002180055 4 7 -0.000706249 0.001948836 0.002778077 5 6 0.000577324 -0.001486793 0.000618028 6 6 -0.001881217 -0.001368766 -0.001154258 7 7 0.002848230 0.007123162 0.003136636 8 6 -0.001773911 -0.004261050 -0.006106863 9 1 0.000750723 -0.000257461 0.000026553 10 1 -0.000120197 -0.000079518 0.000110605 11 1 -0.000114955 -0.000141526 -0.000294777 12 1 0.000013390 0.000218111 0.000154466 13 1 0.001191419 0.000925548 -0.000849510 14 6 0.000582892 -0.000161073 -0.000610754 15 8 -0.000169815 0.001158507 0.001900507 16 7 0.001166284 -0.000453435 0.000775138 17 1 0.000004136 0.000068683 -0.000097536 18 8 0.000430769 0.000638187 -0.000321933 19 1 0.000163364 -0.000109559 -0.000101766 20 6 -0.000720627 0.002498360 -0.001255806 21 6 -0.000409400 -0.003053681 0.001435585 22 6 0.001528602 -0.000495072 0.000160997 23 6 0.002547448 -0.001405653 0.000324246 24 6 -0.001085774 0.001287424 -0.000546503 25 1 -0.000111084 -0.000180563 0.000054981 26 6 -0.002010606 -0.001230826 0.000588049 27 8 -0.000171210 0.001747088 -0.000461566 28 1 -0.000087081 -0.000191824 0.000086643 29 1 -0.000049121 0.000283598 -0.000140812 30 6 -0.000597209 0.000633987 -0.000399608 31 6 -0.000259292 -0.000394687 0.000188698 32 1 -0.000277027 0.000234777 0.000010162 33 1 -0.000321912 0.000240361 -0.000195571 34 7 0.000166130 0.000798353 -0.000348128 35 1 0.000192225 0.000029281 -0.000029881 36 1 0.000196802 0.000036603 -0.000010183 37 1 0.000136875 -0.000065403 -0.000112478 38 1 0.000126883 0.000032531 0.000103107 ------------------------------------------------------------------- Cartesian Forces: Max 0.007123162 RMS 0.001421105 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003763445 RMS 0.000851789 Search for a local minimum. Step number 7 out of a maximum of 211 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 DE= -1.97D-03 DEPred=-1.86D-03 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 6.71D-01 DXNew= 2.4000D+00 2.0123D+00 Trust test= 1.06D+00 RLast= 6.71D-01 DXMaxT set to 2.01D+00 ITU= 1 1 1 1 0 1 0 Eigenvalues --- 0.00207 0.00242 0.00312 0.00862 0.00879 Eigenvalues --- 0.01238 0.01281 0.01294 0.01358 0.01509 Eigenvalues --- 0.01638 0.01733 0.01751 0.01843 0.01885 Eigenvalues --- 0.01982 0.02074 0.02117 0.02127 0.02178 Eigenvalues --- 0.02295 0.02333 0.02356 0.02565 0.02699 Eigenvalues --- 0.02771 0.03784 0.03980 0.04852 0.05228 Eigenvalues --- 0.05392 0.05424 0.05538 0.05737 0.05960 Eigenvalues --- 0.08209 0.09679 0.11137 0.13041 0.13547 Eigenvalues --- 0.15683 0.15800 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16006 0.16052 0.16063 Eigenvalues --- 0.16359 0.18167 0.20875 0.21430 0.22109 Eigenvalues --- 0.22197 0.23156 0.23473 0.23612 0.23747 Eigenvalues --- 0.24842 0.24918 0.24980 0.24987 0.25188 Eigenvalues --- 0.25638 0.27795 0.29035 0.31198 0.32291 Eigenvalues --- 0.33528 0.33604 0.33648 0.33684 0.33727 Eigenvalues --- 0.33848 0.33881 0.34948 0.35338 0.36247 Eigenvalues --- 0.36582 0.36857 0.37446 0.37739 0.38851 Eigenvalues --- 0.38976 0.39093 0.39158 0.39468 0.40168 Eigenvalues --- 0.41474 0.42749 0.42857 0.43322 0.44419 Eigenvalues --- 0.46127 0.46554 0.47564 0.49553 0.51472 Eigenvalues --- 0.54686 0.56745 0.57080 0.57611 0.58516 Eigenvalues --- 0.70186 0.83498 1.06508 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 RFO step: Lambda=-2.25661492D-03. DidBck=F Rises=F RFO-DIIS coefs: 2.48260 -1.48260 Iteration 1 RMS(Cart)= 0.13063026 RMS(Int)= 0.03339592 Iteration 2 RMS(Cart)= 0.07689630 RMS(Int)= 0.00491323 Iteration 3 RMS(Cart)= 0.00581772 RMS(Int)= 0.00155368 Iteration 4 RMS(Cart)= 0.00005522 RMS(Int)= 0.00155327 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00155327 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87397 0.00069 -0.00546 0.00566 0.00020 2.87417 R2 2.64709 -0.00002 0.00164 0.00330 0.00494 2.65203 R3 2.74415 0.00238 -0.01021 0.01169 0.00148 2.74563 R4 2.03036 0.00045 -0.01126 0.00386 -0.00740 2.02296 R5 2.04977 -0.00005 -0.00358 0.00171 -0.00187 2.04790 R6 2.05010 -0.00029 -0.00263 0.00028 -0.00234 2.04776 R7 2.04721 -0.00018 -0.00090 0.00026 -0.00064 2.04657 R8 1.78762 0.00113 -0.01489 0.00922 -0.00567 1.78195 R9 2.58542 0.00029 -0.00697 0.00307 -0.00421 2.58121 R10 2.43300 -0.00082 0.00796 -0.00278 0.00465 2.43764 R11 2.51350 -0.00100 0.00200 -0.00176 0.00045 2.51395 R12 2.70402 0.00034 -0.00406 0.00246 -0.00210 2.70191 R13 2.57889 -0.00074 0.00262 -0.00128 0.00127 2.58016 R14 2.57943 0.00138 -0.01081 0.01049 0.00010 2.57952 R15 2.02152 -0.00010 0.00319 -0.00196 0.00123 2.02275 R16 2.66192 -0.00092 0.00388 -0.00498 -0.00061 2.66130 R17 2.26392 -0.00014 -0.00150 0.00354 0.00204 2.26596 R18 2.54139 0.00021 -0.01269 0.00650 -0.00634 2.53505 R19 1.86971 -0.00001 0.00043 -0.00067 -0.00024 1.86947 R20 2.66456 0.00100 -0.00814 0.00644 -0.00163 2.66293 R21 2.57619 -0.00019 0.00139 -0.00230 -0.00076 2.57543 R22 2.63559 0.00316 -0.02230 0.01676 -0.00534 2.63025 R23 2.63826 0.00136 0.00569 -0.00091 0.00477 2.64303 R24 2.59985 -0.00046 0.01059 -0.00391 0.00668 2.60653 R25 2.61216 0.00122 -0.01431 0.00877 -0.00553 2.60664 R26 2.02728 0.00020 0.00093 -0.00066 0.00027 2.02755 R27 2.62742 0.00236 -0.01910 0.01415 -0.00494 2.62248 R28 2.55393 0.00350 -0.01712 0.01435 -0.00278 2.55116 R29 2.60004 -0.00038 0.01157 -0.00420 0.00738 2.60742 R30 2.02983 0.00015 0.00128 -0.00087 0.00040 2.03024 R31 2.02719 0.00025 0.00019 -0.00037 -0.00018 2.02700 R32 2.65217 0.00051 0.00009 0.00073 0.00082 2.65298 R33 2.88169 0.00027 -0.00130 0.00200 0.00070 2.88239 R34 2.05363 -0.00027 -0.00068 0.00032 -0.00037 2.05327 R35 2.05399 -0.00029 -0.00032 0.00013 -0.00020 2.05380 R36 2.73291 0.00090 -0.00428 0.00421 -0.00007 2.73284 R37 2.04763 -0.00012 -0.00209 0.00111 -0.00098 2.04665 R38 2.04759 -0.00012 -0.00209 0.00110 -0.00099 2.04660 R39 1.89149 0.00018 -0.00496 0.00326 -0.00170 1.88979 R40 1.89152 0.00016 -0.00473 0.00309 -0.00164 1.88988 A1 1.93659 -0.00183 0.00999 -0.01515 -0.00509 1.93149 A2 1.98033 -0.00008 -0.02360 0.01017 -0.01352 1.96681 A3 1.91575 0.00018 0.00669 -0.00816 -0.00179 1.91397 A4 1.86914 0.00196 0.01074 0.01876 0.02960 1.89874 A5 1.92745 0.00018 0.00741 -0.00614 0.00124 1.92869 A6 1.83153 -0.00028 -0.01167 0.00171 -0.01014 1.82139 A7 1.89215 0.00030 0.00858 0.00396 0.01254 1.90470 A8 1.94500 -0.00012 -0.01108 -0.00286 -0.01393 1.93107 A9 1.95477 0.00002 0.00533 -0.00152 0.00375 1.95851 A10 1.88724 -0.00002 0.00673 0.00134 0.00814 1.89538 A11 1.86780 -0.00008 -0.00486 0.00092 -0.00401 1.86379 A12 1.91390 -0.00010 -0.00412 -0.00149 -0.00565 1.90824 A13 1.92084 -0.00004 0.01015 -0.00238 0.00777 1.92861 A14 2.10688 -0.00022 0.00662 -0.00326 0.00019 2.10707 A15 2.03664 0.00027 -0.00815 0.00445 -0.00484 2.03181 A16 2.12779 0.00007 0.00546 -0.00182 0.00450 2.13229 A17 2.11871 -0.00034 0.00271 -0.00245 0.00026 2.11897 A18 2.11042 -0.00010 0.00699 -0.00212 0.00397 2.11439 A19 2.11438 0.00003 0.00688 -0.00247 0.00468 2.11906 A20 2.05837 0.00006 -0.01389 0.00452 -0.00901 2.04936 A21 2.12928 -0.00297 -0.03776 -0.00706 -0.05145 2.07783 A22 2.03472 0.00342 0.02096 0.01081 0.02121 2.05593 A23 2.11066 -0.00051 0.00440 -0.00584 -0.01082 2.09984 A24 2.04795 0.00056 -0.00825 0.00852 -0.00554 2.04241 A25 2.14437 -0.00066 -0.00056 -0.00107 -0.00635 2.13802 A26 2.09055 0.00017 0.00850 -0.00170 0.00151 2.09206 A27 2.15323 0.00002 0.00030 -0.00062 -0.00202 2.15121 A28 2.08445 -0.00061 0.00278 -0.00353 0.00057 2.08502 A29 2.04545 0.00059 -0.00315 0.00424 0.00141 2.04686 A30 2.00652 -0.00035 -0.00339 0.00345 0.00013 2.00665 A31 2.14497 0.00037 0.00115 -0.00209 -0.00147 2.14350 A32 2.13169 -0.00002 0.00229 -0.00130 0.00106 2.13275 A33 2.08798 0.00062 -0.00753 0.00464 -0.00323 2.08475 A34 2.04906 -0.00153 0.00590 -0.00427 0.00160 2.05066 A35 2.17393 0.00182 -0.00734 0.00406 -0.00326 2.17066 A36 2.06020 -0.00029 0.00144 0.00022 0.00165 2.06185 A37 2.11996 0.00028 0.00088 -0.00006 0.00086 2.12082 A38 2.02671 -0.00040 -0.00254 0.00178 -0.00078 2.02593 A39 2.13651 0.00012 0.00165 -0.00172 -0.00011 2.13640 A40 2.07405 0.00020 -0.00257 0.00178 -0.00078 2.07327 A41 2.07255 -0.00001 -0.00209 0.00051 -0.00159 2.07096 A42 2.13659 -0.00019 0.00466 -0.00229 0.00237 2.13896 A43 2.08416 -0.00079 0.00016 -0.00180 -0.00164 2.08252 A44 2.22759 0.00343 -0.01041 0.00543 -0.00498 2.22261 A45 1.97144 -0.00264 0.01024 -0.00363 0.00661 1.97805 A46 2.09512 0.00011 -0.00055 0.00066 0.00013 2.09525 A47 2.09666 -0.00023 0.00262 -0.00113 0.00148 2.09813 A48 2.09140 0.00011 -0.00206 0.00047 -0.00160 2.08980 A49 2.11633 0.00065 -0.00014 0.00087 0.00074 2.11707 A50 2.04782 -0.00054 0.00329 -0.00088 0.00241 2.05023 A51 2.11903 -0.00012 -0.00315 0.00001 -0.00315 2.11588 A52 2.22872 0.00376 -0.00809 0.00023 -0.00786 2.22086 A53 1.86105 0.00083 -0.00668 0.00841 0.00173 1.86278 A54 1.93468 -0.00019 0.00296 -0.00273 0.00024 1.93491 A55 1.93440 -0.00016 0.00254 -0.00234 0.00019 1.93459 A56 1.91234 -0.00037 0.00096 -0.00108 -0.00012 1.91221 A57 1.91161 -0.00042 0.00083 -0.00163 -0.00079 1.91082 A58 1.90916 0.00030 -0.00071 -0.00048 -0.00120 1.90796 A59 1.99615 0.00055 0.00035 0.00013 0.00048 1.99663 A60 1.89649 -0.00012 0.00034 0.00003 0.00037 1.89686 A61 1.89636 -0.00013 0.00023 -0.00004 0.00019 1.89655 A62 1.90254 -0.00023 0.00100 -0.00128 -0.00028 1.90226 A63 1.90249 -0.00023 0.00093 -0.00131 -0.00038 1.90211 A64 1.86546 0.00015 -0.00313 0.00269 -0.00044 1.86502 A65 1.95810 0.00002 0.00327 -0.00175 0.00151 1.95961 A66 1.95824 0.00002 0.00328 -0.00174 0.00154 1.95978 A67 1.88675 -0.00004 -0.00053 0.00060 0.00005 1.88680 D1 1.18355 -0.00068 0.05833 -0.02945 0.02896 1.21252 D2 -3.02465 -0.00058 0.06546 -0.02701 0.03846 -2.98619 D3 -0.87332 -0.00078 0.05579 -0.03219 0.02363 -0.84969 D4 -2.99435 0.00048 0.06311 -0.00906 0.05406 -2.94029 D5 -0.91937 0.00057 0.07024 -0.00662 0.06357 -0.85581 D6 1.23195 0.00037 0.06056 -0.01181 0.04873 1.28069 D7 -0.95164 0.00019 0.03799 -0.00602 0.03199 -0.91966 D8 1.12333 0.00029 0.04512 -0.00358 0.04149 1.16482 D9 -3.00852 0.00008 0.03545 -0.00877 0.02665 -2.98187 D10 -1.57754 -0.00042 -0.32291 -0.03322 -0.35609 -1.93362 D11 2.53577 -0.00048 -0.30711 -0.04891 -0.35600 2.17977 D12 0.55085 -0.00131 -0.30284 -0.05803 -0.36094 0.18991 D13 -0.69086 -0.00048 -0.38895 -0.03473 -0.42266 -1.11353 D14 2.58950 -0.00001 -0.21154 -0.01742 -0.22967 2.35983 D15 1.45208 -0.00145 -0.38375 -0.03396 -0.41685 1.03523 D16 -1.55074 -0.00097 -0.20634 -0.01666 -0.22386 -1.77460 D17 -2.78220 -0.00047 -0.37594 -0.03152 -0.40675 3.09423 D18 0.49816 -0.00000 -0.19853 -0.01422 -0.21376 0.28440 D19 0.01853 -0.00186 -0.05569 -0.11855 -0.17506 -0.15652 D20 3.13323 0.00128 -0.11773 0.12996 0.00888 -3.14108 D21 -0.01230 0.00079 -0.00049 0.04306 0.04282 0.03052 D22 3.14107 0.00068 0.01111 0.03441 0.04596 -3.09615 D23 0.03501 -0.00035 0.02024 -0.01520 0.00429 0.03930 D24 -3.11223 -0.00057 0.01053 -0.02858 -0.02009 -3.13232 D25 -3.11551 0.00001 0.02216 0.00694 0.02930 -3.08621 D26 0.02043 -0.00021 0.01245 -0.00644 0.00492 0.02536 D27 -0.01496 0.00036 0.02000 0.02735 0.04811 0.03316 D28 3.11510 0.00046 0.00866 0.03577 0.04503 -3.12306 D29 3.13551 0.00000 0.01808 0.00533 0.02328 -3.12439 D30 -0.01762 0.00010 0.00674 0.01375 0.02020 0.00258 D31 -3.10677 -0.00032 0.00395 -0.02484 -0.02164 -3.12841 D32 0.02548 0.00006 0.00590 -0.00163 0.00459 0.03006 D33 -3.02628 -0.00057 0.10680 -0.04690 0.05425 -2.97204 D34 -0.02941 -0.00077 -0.07807 -0.06366 -0.14132 -0.17073 D35 0.12079 -0.00036 0.11622 -0.03392 0.07764 0.19843 D36 3.11766 -0.00056 -0.06866 -0.05068 -0.11792 2.99974 D37 3.00606 0.00118 -0.08076 0.11291 0.02608 3.03214 D38 -0.10950 -0.00184 -0.02079 -0.12759 -0.15265 -0.26215 D39 0.00166 0.00187 0.09513 0.13014 0.22500 0.22666 D40 -3.11390 -0.00116 0.15510 -0.11036 0.04628 -3.06763 D41 -0.01247 0.00009 -0.01428 0.00810 -0.00627 -0.01873 D42 3.13199 -0.00010 -0.02374 -0.01064 -0.03448 3.09750 D43 3.14019 -0.00001 -0.00339 0.00001 -0.00328 3.13691 D44 0.00146 -0.00020 -0.01285 -0.01873 -0.03150 -0.03005 D45 0.00635 0.00014 0.00635 0.01166 0.01808 0.02443 D46 -3.13446 0.00013 0.01054 0.01124 0.02183 -3.11263 D47 -3.13218 -0.00007 -0.00375 -0.00841 -0.01215 3.13885 D48 0.01019 -0.00007 0.00044 -0.00883 -0.00840 0.00180 D49 -0.01716 -0.00012 -0.01287 -0.00598 -0.01901 -0.03617 D50 3.12803 -0.00011 -0.00806 -0.00501 -0.01319 3.11484 D51 0.00147 0.00002 0.00706 0.00135 0.00845 0.00992 D52 3.13923 0.00001 0.00194 0.00033 0.00226 3.14149 D53 -3.14086 0.00003 0.00316 0.00175 0.00494 -3.13592 D54 -0.00309 0.00001 -0.00196 0.00073 -0.00125 -0.00434 D55 -3.13908 -0.00000 -0.00117 -0.00039 -0.00152 -3.14060 D56 0.00320 -0.00003 -0.00135 -0.00195 -0.00326 -0.00005 D57 0.00330 -0.00001 0.00305 -0.00081 0.00225 0.00555 D58 -3.13760 -0.00003 0.00288 -0.00237 0.00052 -3.13708 D59 3.13902 -0.00002 -0.00487 -0.00106 -0.00594 3.13308 D60 -0.00260 -0.00003 -0.00354 -0.00133 -0.00489 -0.00749 D61 0.00106 -0.00001 -0.00001 -0.00008 -0.00007 0.00099 D62 -3.14055 -0.00001 0.00132 -0.00035 0.00098 -3.13957 D63 0.00076 -0.00000 0.00087 -0.00049 0.00037 0.00113 D64 3.14159 0.00000 0.00065 -0.00017 0.00048 -3.14112 D65 -3.14081 0.00000 -0.00050 -0.00021 -0.00072 -3.14153 D66 0.00001 0.00000 -0.00073 0.00011 -0.00061 -0.00060 D67 -0.00162 -0.00001 -0.00229 0.00027 -0.00201 -0.00363 D68 3.14084 0.00000 -0.00103 0.00046 -0.00057 3.14027 D69 3.13938 0.00002 -0.00215 0.00161 -0.00051 3.13886 D70 -0.00135 0.00003 -0.00089 0.00180 0.00093 -0.00042 D71 0.00567 0.00007 0.00852 0.00509 0.01361 0.01928 D72 -3.13527 0.00005 0.00836 0.00361 0.01197 -3.12330 D73 -0.00046 0.00001 0.00028 0.00040 0.00068 0.00021 D74 3.14023 0.00000 -0.00103 0.00019 -0.00082 3.13941 D75 -3.14129 0.00001 0.00050 0.00008 0.00057 -3.14072 D76 -0.00060 -0.00000 -0.00081 -0.00012 -0.00092 -0.00153 D77 3.13583 -0.00005 -0.00392 -0.00382 -0.00775 3.12808 D78 1.05546 0.00000 -0.00270 -0.00608 -0.00878 1.04668 D79 -1.06801 -0.00014 -0.00553 -0.00202 -0.00755 -1.07557 D80 3.14152 0.00000 -0.00013 -0.00007 -0.00020 3.14132 D81 1.01167 0.00002 -0.00192 0.00148 -0.00044 1.01123 D82 -1.01198 -0.00002 0.00148 -0.00170 -0.00022 -1.01220 D83 -1.04682 0.00006 0.00004 0.00098 0.00102 -1.04580 D84 3.10651 0.00008 -0.00174 0.00253 0.00079 3.10730 D85 1.08286 0.00004 0.00166 -0.00065 0.00101 1.08387 D86 1.04741 -0.00006 0.00027 -0.00127 -0.00100 1.04641 D87 -1.08244 -0.00004 -0.00152 0.00028 -0.00124 -1.08368 D88 -3.10609 -0.00008 0.00188 -0.00290 -0.00102 -3.10711 D89 1.06462 -0.00001 0.00224 -0.00099 0.00126 1.06587 D90 -1.06348 0.00001 -0.00185 0.00079 -0.00107 -1.06455 D91 -3.09203 0.00004 0.00367 -0.00183 0.00185 -3.09018 D92 1.06306 0.00005 -0.00042 -0.00005 -0.00047 1.06259 D93 -1.06172 -0.00005 0.00101 -0.00005 0.00096 -1.06076 D94 3.09337 -0.00003 -0.00309 0.00173 -0.00136 3.09201 Item Value Threshold Converged? Maximum Force 0.003763 0.000450 NO RMS Force 0.000852 0.000300 NO Maximum Displacement 1.001175 0.001800 NO RMS Displacement 0.195280 0.001200 NO Predicted change in Energy=-1.929948D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 6.942411 -5.097418 2.198272 2 6 0 7.003836 -5.693545 3.596174 3 8 0 6.782425 -6.106462 1.236109 4 7 0 5.109098 -2.084242 1.137106 5 6 0 3.557051 -3.757780 1.859235 6 6 0 4.575055 -4.553858 2.174967 7 7 0 5.867020 -4.132147 2.047376 8 6 0 6.158015 -2.922646 1.387269 9 1 0 7.832881 -4.534813 2.007160 10 1 0 7.932492 -6.240723 3.708450 11 1 0 6.970134 -4.912367 4.346420 12 1 0 6.201673 -6.398513 3.776285 13 1 0 7.565083 -6.195613 0.717760 14 6 0 3.894648 -2.469969 1.337821 15 8 0 7.298797 -2.597168 1.212603 16 7 0 2.881520 -1.644771 1.034144 17 1 0 4.413902 -5.538028 2.563788 18 8 0 2.256944 -4.134456 2.038243 19 1 0 3.153638 -0.761952 0.680223 20 6 0 1.528539 -2.012354 1.175769 21 6 0 1.256702 -3.280458 1.681056 22 6 0 -0.029749 -3.744164 1.861438 23 6 0 0.447773 -1.191283 0.838196 24 6 0 -1.085368 -2.921371 1.527748 25 1 0 -0.170047 -4.731531 2.257175 26 6 0 -0.845348 -1.660107 1.022357 27 8 0 0.496140 0.059602 0.332737 28 1 0 -2.096716 -3.259163 1.659319 29 1 0 -1.651806 -1.005428 0.754800 30 6 0 1.643315 0.803731 0.014631 31 6 0 1.160111 2.140550 -0.538503 32 1 0 2.239610 0.293306 -0.736683 33 1 0 2.250381 0.975742 0.899541 34 7 0 2.220012 3.046230 -0.922857 35 1 0 0.539455 2.620856 0.207867 36 1 0 0.528736 1.952148 -1.398032 37 1 0 2.797214 2.668760 -1.647026 38 1 0 2.808425 3.290406 -0.151940 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.520944 0.000000 3 O 1.403396 2.406123 0.000000 4 N 3.683251 4.760684 4.357530 0.000000 5 C 3.656534 4.317924 4.038270 2.393961 0.000000 6 C 2.429069 3.036065 2.857361 2.731549 1.330324 7 N 1.452923 2.475700 2.322506 2.365788 2.347660 8 C 2.450028 3.643152 3.247987 1.365917 2.772223 9 H 1.070506 2.134231 2.041582 3.765805 4.348378 10 H 2.137298 1.083703 2.730046 5.644440 5.359952 11 H 2.156282 1.083625 3.336935 4.664916 4.378161 12 H 2.175239 1.082998 2.622034 5.174158 4.200306 13 H 1.945678 2.975287 0.942967 4.807398 4.828076 14 C 4.114940 5.015840 4.644747 1.289946 1.429791 15 O 2.711052 3.918668 3.547159 2.250239 3.970620 16 N 5.455896 6.320606 5.929968 2.272848 2.366839 17 H 2.592509 2.792448 2.774122 3.800967 2.097586 18 O 4.786075 5.233631 5.001220 3.626322 1.365360 19 H 5.954456 6.902710 6.483894 2.404375 3.244657 20 C 6.314519 7.027688 6.660981 3.581489 2.761974 21 C 5.991340 6.520753 6.222370 4.070352 2.356096 22 C 7.110259 7.502047 7.237209 5.448646 3.586826 23 C 7.699872 8.417765 8.027772 4.755489 4.158971 24 C 8.344461 8.797645 8.493057 6.262971 4.728797 25 H 7.122107 7.360909 7.160298 6.010995 3.872700 26 C 8.593432 9.192543 8.831686 5.970635 4.947899 27 O 8.463421 9.278945 8.851768 5.149996 5.125600 28 H 9.239886 9.617571 9.334097 7.319624 5.679231 29 H 9.627490 10.245584 9.868559 6.857100 5.993948 30 C 8.226316 9.152990 8.697886 4.648870 5.279426 31 C 9.659871 10.612149 10.137695 6.020883 6.803291 32 H 7.732413 8.792831 8.092348 4.171065 4.988561 33 H 7.783645 8.622444 8.414886 4.194306 5.003462 34 N 9.917737 10.940305 10.452201 6.237949 7.471430 35 H 10.224056 11.063368 10.779519 6.624430 7.247062 36 H 10.186512 11.194893 10.535109 6.610529 7.237663 37 H 9.606378 10.729164 10.059765 5.973879 7.360138 38 H 9.642040 10.600057 10.296625 5.986784 7.367645 6 7 8 9 10 6 C 0.000000 7 N 1.365025 0.000000 8 C 2.405636 1.408302 0.000000 9 H 3.262200 2.007079 2.405935 0.000000 10 H 4.058259 3.386951 4.421119 2.411315 0.000000 11 H 3.252712 2.666685 3.657199 2.521709 1.760020 12 H 2.934766 2.870110 4.217933 3.043685 1.739320 13 H 3.709323 2.984826 3.624968 2.119557 3.013511 14 C 2.346564 2.675174 2.308722 4.496808 6.011876 15 O 3.489062 2.258980 1.199094 2.161258 4.461649 16 N 3.554199 4.015830 3.534555 5.815073 7.333963 17 H 1.070393 2.086800 3.356539 3.606341 3.766233 18 O 2.359710 3.610089 4.136498 5.590378 6.279952 19 H 4.316624 4.537595 3.767598 6.155531 7.875566 20 C 4.091321 4.906693 4.722861 6.840961 8.081101 21 C 3.588449 4.702616 4.923131 6.702677 7.578897 22 C 4.685950 5.912444 6.260045 7.903627 8.546435 23 C 5.488928 6.283235 5.992159 8.190573 9.473976 24 C 5.926576 7.076136 7.244746 9.075693 9.853698 25 H 4.749139 6.070375 6.638763 8.009249 8.368692 26 C 6.251646 7.226170 7.125606 9.194859 10.259026 27 O 6.427704 7.025460 6.485574 8.817035 10.314498 28 H 6.815766 8.020835 8.266066 10.017244 10.661785 29 H 7.306301 8.244991 8.066539 10.197267 11.313317 30 C 6.478111 6.806955 6.012698 8.413142 10.140138 31 C 7.989985 8.257632 7.370454 9.775824 11.582206 32 H 6.117762 6.363468 5.496128 7.881884 9.739695 33 H 6.132479 6.363028 5.541201 7.921953 9.604880 34 N 8.538389 8.582077 7.514787 9.877323 11.846052 35 H 8.463574 8.796011 7.980578 10.374735 12.059796 36 H 8.453824 8.796975 7.950491 10.345363 12.166138 37 H 8.362689 8.326142 7.194841 9.518533 11.594442 38 H 8.370661 8.323839 7.224330 9.546776 11.489174 11 12 13 14 15 11 H 0.000000 12 H 1.767544 0.000000 13 H 3.894593 3.354792 0.000000 14 C 4.947281 5.167391 5.266592 0.000000 15 O 3.910112 4.714485 3.642057 3.408826 0.000000 16 N 6.193958 6.414110 6.538044 1.341491 4.522305 17 H 3.178608 2.325233 3.710819 3.344488 4.335548 18 O 5.305373 4.869048 5.845373 2.437864 5.335281 19 H 6.725517 7.116666 6.999066 1.974551 4.564405 20 C 6.933546 6.916593 7.358620 2.415397 5.799935 21 C 6.512342 6.210072 7.015820 2.780910 6.098627 22 C 7.519188 7.038667 8.062200 4.159163 7.446085 23 C 8.288262 8.297890 8.701375 3.710203 7.003801 24 C 8.763566 8.381373 9.284775 5.004038 8.396348 25 H 7.441762 6.759093 8.021569 4.741478 7.837746 26 C 9.094412 8.927324 9.560279 4.819020 8.200084 27 O 9.096302 9.279998 9.447005 4.354168 7.355864 28 H 9.600071 9.121422 10.141974 6.051663 9.429394 29 H 10.124315 9.994592 10.577827 5.766103 9.102556 30 C 8.933822 9.316705 9.195245 4.187654 6.707141 31 C 10.361586 10.814357 10.587420 5.679363 7.949579 32 H 8.678411 8.991399 8.519515 3.831241 6.144098 33 H 8.296196 8.846920 8.927901 3.842997 6.192754 34 N 10.661529 11.275581 10.801531 6.192215 7.886837 35 H 10.734557 11.231355 11.284927 6.200856 8.598022 36 H 11.027779 11.344131 10.971452 6.194302 8.564194 37 H 10.526544 11.100363 10.339337 6.043195 7.494780 38 H 10.239168 10.991826 10.647381 6.048239 7.529207 16 17 18 19 20 16 N 0.000000 17 H 4.454823 0.000000 18 O 2.756237 2.626533 0.000000 19 H 0.989282 5.286490 3.744605 0.000000 20 C 1.409160 4.762593 2.403696 2.109507 0.000000 21 C 2.394577 3.980420 1.362857 3.308006 1.391869 22 C 3.683389 4.843271 2.326489 4.519161 2.428492 23 C 2.483379 6.132050 3.657251 2.744264 1.398631 24 C 4.196374 6.177560 3.592107 4.832243 2.789752 25 H 4.509540 4.664444 2.508927 5.412136 3.383571 26 C 3.726918 6.713716 4.096174 4.112861 2.404777 27 O 3.014448 7.187482 4.857911 2.803211 2.463646 28 H 5.270668 6.956970 4.456913 5.895839 3.864043 29 H 4.586702 7.785224 5.168788 4.812186 3.362396 30 C 2.927067 7.375111 5.371893 2.274962 3.048237 31 C 4.445798 8.897860 6.871562 3.726118 4.507890 32 H 2.702595 7.044509 5.225475 1.989130 3.078825 33 H 2.698804 7.062558 5.235533 1.970673 3.086433 34 N 5.125713 9.521519 7.767350 4.236009 5.520112 35 H 4.935948 9.334296 7.206545 4.301217 4.835469 36 H 4.938512 9.321656 7.200100 4.309942 4.831287 37 H 5.079599 9.364614 7.756085 4.160878 5.611643 38 H 5.076230 9.375179 7.760774 4.151298 5.614284 21 22 23 24 25 21 C 0.000000 22 C 1.379318 0.000000 23 C 2.393623 2.791461 0.000000 24 C 2.374393 1.379373 2.412304 0.000000 25 H 2.114979 1.072932 3.863749 2.155587 0.000000 26 C 2.734600 2.390095 1.387758 1.379789 3.378528 27 O 3.681361 4.133052 1.350015 3.579863 5.205979 28 H 3.353556 2.132705 3.380059 1.074355 2.497470 29 H 3.806985 3.369925 2.109438 2.142228 4.282124 30 C 4.427984 5.185864 2.467318 4.859179 6.241507 31 C 5.858591 6.465705 3.674756 5.910551 7.537282 32 H 4.425308 5.310498 2.809791 5.149493 6.326027 33 H 4.439977 5.329329 2.819424 5.168109 6.346227 34 N 6.909074 7.676144 4.919213 7.248674 8.736049 35 H 6.124560 6.600892 3.864987 5.924392 7.665549 36 H 6.114809 6.586655 3.858553 5.909036 7.649863 37 H 6.988741 7.837515 5.157143 7.510207 8.877597 38 H 6.995997 7.848191 5.161258 7.521247 8.889691 26 27 28 29 30 26 C 0.000000 27 O 2.287479 0.000000 28 H 2.128056 4.415532 0.000000 29 H 1.072645 2.434358 2.468891 0.000000 30 C 3.644098 1.403898 5.761938 3.831282 0.000000 31 C 4.571995 2.351651 6.677892 4.413239 1.525296 32 H 4.053024 2.058631 6.096276 4.365128 1.086541 33 H 4.067716 2.058626 6.116284 4.378703 1.086823 34 N 5.943896 3.669905 8.065962 5.849909 2.498052 35 H 4.572495 2.564662 6.605356 4.272083 2.134899 36 H 4.560129 2.564831 6.587727 4.258721 2.134658 37 H 6.255633 4.002763 8.367959 6.249976 2.751530 38 H 6.263913 4.002458 8.380806 6.258596 2.751142 31 32 33 34 35 31 C 0.000000 32 H 2.148697 0.000000 33 H 2.147891 1.772868 0.000000 34 N 1.446159 2.759282 2.758438 0.000000 35 H 1.083041 3.033182 2.472263 2.069723 0.000000 36 H 1.083014 2.473101 3.032535 2.069594 1.739597 37 H 2.046445 2.604310 3.106499 1.000033 2.922397 38 H 2.046592 3.106136 2.602825 1.000082 2.392903 36 37 38 36 H 0.000000 37 H 2.391971 0.000000 38 H 2.922441 1.619213 0.000000 Stoichiometry C14H16N4O4 Framework group C1[X(C14H16N4O4)] Deg. of freedom 108 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.655150 -0.494970 0.042716 2 6 0 5.419880 0.267536 -1.028285 3 8 0 4.957707 0.005511 1.318451 4 7 0 1.127754 -1.550104 -0.059806 5 6 0 1.252615 0.840591 -0.053614 6 6 0 2.580516 0.763040 -0.074253 7 7 0 3.216216 -0.442457 -0.151436 8 6 0 2.489602 -1.639870 -0.004650 9 1 0 4.893298 -1.536911 -0.017531 10 1 0 6.473645 0.026366 -0.951935 11 1 0 5.072537 -0.010107 -2.016471 12 1 0 5.334916 1.340322 -0.906646 13 1 0 5.458777 -0.624200 1.809959 14 6 0 0.542734 -0.400463 -0.066062 15 8 0 3.066210 -2.691203 0.002279 16 7 0 -0.797487 -0.342121 -0.067701 17 1 0 3.191015 1.642122 -0.058522 18 8 0 0.594353 2.036724 -0.040783 19 1 0 -1.253736 -1.219815 -0.080633 20 6 0 -1.508985 0.873377 -0.022209 21 6 0 -0.767931 2.051430 -0.004109 22 6 0 -1.359881 3.296491 0.039886 23 6 0 -2.903807 0.971042 0.010985 24 6 0 -2.736620 3.376867 0.068130 25 1 0 -0.730516 4.165390 0.049835 26 6 0 -3.496394 2.225195 0.053600 27 8 0 -3.796063 -0.042067 0.005811 28 1 0 -3.221679 4.334887 0.102106 29 1 0 -4.568023 2.265551 0.077029 30 6 0 -3.519005 -1.418233 -0.012533 31 6 0 -4.864040 -2.137223 0.008940 32 1 0 -2.937864 -1.707590 0.858742 33 1 0 -2.976292 -1.691470 -0.913636 34 7 0 -4.770351 -3.580261 -0.006552 35 1 0 -5.444655 -1.812530 -0.845717 36 1 0 -5.407742 -1.828969 0.893410 37 1 0 -4.282199 -3.937045 0.789990 38 1 0 -4.315079 -3.921975 -0.828819 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4688825 0.1554773 0.1197934 Standard basis: 6-31G(d) (6D, 7F) There are 362 symmetry adapted cartesian basis functions of A symmetry. There are 362 symmetry adapted basis functions of A symmetry. 362 basis functions, 680 primitive gaussians, 362 cartesian basis functions 80 alpha electrons 80 beta electrons nuclear repulsion energy 1801.5294509905 Hartrees. NAtoms= 38 NActive= 38 NUniq= 38 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 362 RedAO= T EigKep= 3.09D-04 NBF= 362 NBsUse= 362 1.00D-06 EigRej= -1.00D+00 NBFU= 362 Initial guess from the checkpoint file: "gau.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999850 0.017305 0.000112 0.000817 Ang= 1.99 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1056.68438204 A.U. after 15 cycles NFock= 15 Conv=0.92D-08 -V/T= 2.0013 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001615850 -0.001743314 -0.000890676 2 6 -0.000418580 -0.001085546 -0.000112987 3 8 -0.002690184 -0.002245631 0.006427357 4 7 -0.004718801 -0.001068694 -0.006923167 5 6 0.001294010 -0.002842551 0.002019892 6 6 -0.005462791 -0.001285603 0.003413315 7 7 0.000781280 -0.000205828 -0.014173252 8 6 0.001325860 0.010867297 0.026288116 9 1 0.002916739 0.001031442 0.000437496 10 1 0.000589691 -0.000057228 -0.000415631 11 1 0.000318808 -0.000070086 0.000048757 12 1 -0.002107790 0.000707902 -0.000428152 13 1 0.002492363 0.001364415 -0.002995333 14 6 0.003885289 -0.001313972 -0.002891544 15 8 0.000641635 -0.004486343 -0.009265751 16 7 0.001146398 0.001014735 0.001488621 17 1 0.000117063 -0.000679717 -0.000051177 18 8 0.001275355 0.000576279 -0.001226705 19 1 0.000217429 -0.000748946 -0.000296479 20 6 -0.002207460 0.003788022 -0.001420504 21 6 -0.002428122 -0.004398171 0.002328001 22 6 0.004292302 -0.000596045 0.000165531 23 6 0.003898285 -0.003169816 0.001038331 24 6 -0.001562892 0.003972881 -0.001581079 25 1 -0.000182374 -0.000060432 -0.000002159 26 6 -0.003520744 -0.003196000 0.001123567 27 8 0.000323936 0.002868763 -0.000692484 28 1 0.000091069 -0.000146677 0.000063087 29 1 -0.000026056 0.000484966 -0.000187412 30 6 -0.001123767 0.001763952 -0.000773417 31 6 -0.000011347 -0.000617485 0.000201961 32 1 -0.000531354 0.000345425 -0.000298771 33 1 -0.000623046 0.000513251 -0.000122827 34 7 -0.000619256 0.000914643 -0.000327680 35 1 0.000006968 0.000144333 0.000279830 36 1 -0.000014085 -0.000078059 -0.000312358 37 1 0.000521299 -0.000461147 -0.000747483 38 1 0.000497020 0.000198987 0.000813166 ------------------------------------------------------------------- Cartesian Forces: Max 0.026288116 RMS 0.003671098 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009370757 RMS 0.001864687 Search for a local minimum. Step number 8 out of a maximum of 211 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 8 DE= -2.17D-04 DEPred=-1.93D-03 R= 1.12D-01 Trust test= 1.12D-01 RLast= 1.11D+00 DXMaxT set to 2.01D+00 ITU= 0 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00148 0.00250 0.00312 0.00862 0.00890 Eigenvalues --- 0.01240 0.01293 0.01357 0.01480 0.01510 Eigenvalues --- 0.01666 0.01734 0.01755 0.01858 0.01912 Eigenvalues --- 0.01983 0.02084 0.02117 0.02130 0.02196 Eigenvalues --- 0.02302 0.02334 0.02495 0.02567 0.02698 Eigenvalues --- 0.03763 0.03977 0.04751 0.05224 0.05319 Eigenvalues --- 0.05423 0.05526 0.05666 0.05963 0.07833 Eigenvalues --- 0.08169 0.09685 0.11144 0.13044 0.13555 Eigenvalues --- 0.15680 0.15835 0.15993 0.16000 0.16000 Eigenvalues --- 0.16000 0.16003 0.16037 0.16057 0.16105 Eigenvalues --- 0.16369 0.17872 0.20819 0.21421 0.22106 Eigenvalues --- 0.22198 0.23034 0.23222 0.23575 0.23732 Eigenvalues --- 0.24520 0.24895 0.24937 0.24970 0.25125 Eigenvalues --- 0.25426 0.27798 0.29036 0.30783 0.31861 Eigenvalues --- 0.33526 0.33602 0.33670 0.33685 0.33719 Eigenvalues --- 0.33844 0.33879 0.34976 0.35212 0.36203 Eigenvalues --- 0.36543 0.36876 0.37380 0.37656 0.38878 Eigenvalues --- 0.38983 0.39094 0.39130 0.39474 0.40069 Eigenvalues --- 0.41303 0.42753 0.42862 0.43322 0.44505 Eigenvalues --- 0.46134 0.46496 0.47508 0.49540 0.51482 Eigenvalues --- 0.54627 0.56690 0.57081 0.57601 0.58600 Eigenvalues --- 0.70115 0.83280 1.05863 RFO step: Lambda=-1.88155273D-03 EMin= 1.47738759D-03 Quartic linear search produced a step of -0.45996. Iteration 1 RMS(Cart)= 0.02472655 RMS(Int)= 0.00062760 Iteration 2 RMS(Cart)= 0.00055591 RMS(Int)= 0.00043316 Iteration 3 RMS(Cart)= 0.00000026 RMS(Int)= 0.00043316 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87417 -0.00070 -0.00009 0.00097 0.00088 2.87504 R2 2.65203 -0.00170 -0.00227 -0.00134 -0.00361 2.64842 R3 2.74563 0.00362 -0.00068 0.01045 0.00977 2.75540 R4 2.02296 0.00289 0.00340 0.00217 0.00557 2.02854 R5 2.04790 0.00049 0.00086 -0.00020 0.00066 2.04856 R6 2.04776 -0.00003 0.00108 -0.00161 -0.00054 2.04722 R7 2.04657 0.00103 0.00029 0.00034 0.00063 2.04720 R8 1.78195 0.00359 0.00261 0.00182 0.00443 1.78638 R9 2.58121 0.00236 0.00194 0.00112 0.00339 2.58460 R10 2.43764 -0.00198 -0.00214 -0.00071 -0.00279 2.43485 R11 2.51395 -0.00201 -0.00021 -0.00227 -0.00280 2.51115 R12 2.70191 0.00181 0.00097 0.00216 0.00295 2.70486 R13 2.58016 -0.00167 -0.00058 -0.00126 -0.00183 2.57833 R14 2.57952 0.00375 -0.00004 0.00786 0.00777 2.58730 R15 2.02275 0.00059 -0.00057 -0.00012 -0.00068 2.02207 R16 2.66130 -0.00042 0.00028 -0.00411 -0.00361 2.65769 R17 2.26596 0.00074 -0.00094 0.00004 -0.00090 2.26506 R18 2.53505 0.00264 0.00291 0.00025 0.00323 2.53828 R19 1.86947 -0.00050 0.00011 0.00078 0.00089 1.87036 R20 2.66293 0.00259 0.00075 0.00215 0.00288 2.66581 R21 2.57543 0.00015 0.00035 -0.00102 -0.00073 2.57469 R22 2.63025 0.00461 0.00246 0.00801 0.01039 2.64064 R23 2.64303 0.00251 -0.00219 -0.00009 -0.00228 2.64075 R24 2.60653 -0.00252 -0.00307 -0.00036 -0.00343 2.60310 R25 2.60664 0.00202 0.00254 0.00414 0.00668 2.61332 R26 2.02755 0.00008 -0.00012 0.00040 0.00027 2.02782 R27 2.62248 0.00315 0.00227 0.00539 0.00766 2.63015 R28 2.55116 0.00587 0.00128 0.00579 0.00707 2.55823 R29 2.60742 -0.00289 -0.00340 -0.00025 -0.00365 2.60377 R30 2.03024 -0.00003 -0.00019 0.00024 0.00005 2.03029 R31 2.02700 0.00036 0.00008 0.00054 0.00063 2.02763 R32 2.65298 0.00018 -0.00038 0.00075 0.00037 2.65335 R33 2.88239 0.00000 -0.00032 0.00083 0.00050 2.88289 R34 2.05327 -0.00025 0.00017 -0.00035 -0.00018 2.05309 R35 2.05380 -0.00037 0.00009 -0.00049 -0.00040 2.05339 R36 2.73284 0.00077 0.00003 0.00246 0.00249 2.73533 R37 2.04665 0.00025 0.00045 -0.00026 0.00019 2.04684 R38 2.04660 0.00027 0.00046 -0.00025 0.00021 2.04681 R39 1.88979 0.00102 0.00078 0.00054 0.00132 1.89111 R40 1.88988 0.00097 0.00076 0.00048 0.00124 1.89112 A1 1.93149 -0.00202 0.00234 -0.01843 -0.01613 1.91536 A2 1.96681 -0.00176 0.00622 -0.00354 0.00272 1.96953 A3 1.91397 0.00081 0.00082 -0.00276 -0.00193 1.91204 A4 1.89874 0.00168 -0.01362 0.01968 0.00604 1.90478 A5 1.92869 0.00056 -0.00057 0.00212 0.00145 1.93014 A6 1.82139 0.00095 0.00466 0.00459 0.00930 1.83069 A7 1.90470 -0.00033 -0.00577 0.00687 0.00110 1.90579 A8 1.93107 0.00040 0.00641 -0.00551 0.00089 1.93196 A9 1.95851 -0.00171 -0.00172 -0.00384 -0.00554 1.95297 A10 1.89538 0.00008 -0.00374 0.00357 -0.00020 1.89518 A11 1.86379 0.00136 0.00184 0.00300 0.00488 1.86866 A12 1.90824 0.00028 0.00260 -0.00347 -0.00086 1.90738 A13 1.92861 -0.00089 -0.00358 -0.00103 -0.00460 1.92401 A14 2.10707 -0.00063 -0.00009 -0.00372 -0.00195 2.10513 A15 2.03181 0.00110 0.00222 0.00098 0.00337 2.03518 A16 2.13229 -0.00029 -0.00207 0.00093 -0.00132 2.13097 A17 2.11897 -0.00080 -0.00012 -0.00193 -0.00195 2.11702 A18 2.11439 -0.00119 -0.00183 -0.00084 -0.00217 2.11222 A19 2.11906 0.00083 -0.00215 0.00202 -0.00038 2.11868 A20 2.04936 0.00037 0.00414 -0.00104 0.00285 2.05222 A21 2.07783 -0.00345 0.02367 -0.02637 -0.00144 2.07639 A22 2.05593 0.00364 -0.00975 0.02046 0.01300 2.06893 A23 2.09984 0.00031 0.00498 -0.00550 0.00269 2.10254 A24 2.04241 0.00064 0.00255 0.00317 0.00678 2.04919 A25 2.13802 0.00079 0.00292 0.00174 0.00373 2.14175 A26 2.09206 0.00014 -0.00069 0.00149 -0.00011 2.09195 A27 2.15121 0.00064 0.00093 -0.00002 0.00141 2.15263 A28 2.08502 -0.00108 -0.00026 -0.00213 -0.00287 2.08215 A29 2.04686 0.00045 -0.00065 0.00233 0.00155 2.04841 A30 2.00665 -0.00069 -0.00006 0.00088 0.00079 2.00744 A31 2.14350 0.00068 0.00068 -0.00030 0.00056 2.14406 A32 2.13275 0.00001 -0.00049 -0.00109 -0.00161 2.13114 A33 2.08475 0.00160 0.00149 0.00199 0.00354 2.08828 A34 2.05066 -0.00288 -0.00074 -0.00287 -0.00360 2.04706 A35 2.17066 0.00396 0.00150 0.00228 0.00379 2.17445 A36 2.06185 -0.00108 -0.00076 0.00057 -0.00018 2.06167 A37 2.12082 0.00096 -0.00040 0.00031 -0.00013 2.12069 A38 2.02593 -0.00129 0.00036 0.00096 0.00135 2.02727 A39 2.13640 0.00033 0.00005 -0.00127 -0.00120 2.13520 A40 2.07327 0.00051 0.00036 0.00067 0.00102 2.07429 A41 2.07096 -0.00008 0.00073 -0.00015 0.00058 2.07154 A42 2.13896 -0.00043 -0.00109 -0.00052 -0.00160 2.13735 A43 2.08252 -0.00111 0.00075 -0.00071 0.00004 2.08256 A44 2.22261 0.00752 0.00229 0.00430 0.00659 2.22920 A45 1.97805 -0.00641 -0.00304 -0.00359 -0.00663 1.97142 A46 2.09525 0.00030 -0.00006 0.00030 0.00023 2.09548 A47 2.09813 -0.00033 -0.00068 -0.00060 -0.00127 2.09686 A48 2.08980 0.00003 0.00074 0.00030 0.00104 2.09084 A49 2.11707 0.00106 -0.00034 0.00043 0.00009 2.11716 A50 2.05023 -0.00091 -0.00111 -0.00107 -0.00217 2.04806 A51 2.11588 -0.00015 0.00145 0.00063 0.00208 2.11796 A52 2.22086 0.00937 0.00361 0.00091 0.00452 2.22538 A53 1.86278 0.00033 -0.00080 0.00443 0.00363 1.86641 A54 1.93491 0.00002 -0.00011 -0.00100 -0.00111 1.93380 A55 1.93459 0.00003 -0.00009 -0.00077 -0.00086 1.93373 A56 1.91221 -0.00050 0.00006 -0.00100 -0.00094 1.91127 A57 1.91082 -0.00050 0.00036 -0.00154 -0.00118 1.90964 A58 1.90796 0.00058 0.00055 -0.00007 0.00048 1.90845 A59 1.99663 0.00036 -0.00022 0.00128 0.00106 1.99769 A60 1.89686 -0.00012 -0.00017 0.00008 -0.00009 1.89677 A61 1.89655 -0.00010 -0.00009 0.00008 -0.00001 1.89654 A62 1.90226 -0.00015 0.00013 -0.00145 -0.00132 1.90094 A63 1.90211 -0.00015 0.00017 -0.00146 -0.00128 1.90083 A64 1.86502 0.00015 0.00020 0.00152 0.00172 1.86674 A65 1.95961 -0.00012 -0.00070 -0.00042 -0.00112 1.95850 A66 1.95978 -0.00013 -0.00071 -0.00043 -0.00114 1.95864 A67 1.88680 0.00012 -0.00003 -0.00023 -0.00025 1.88655 D1 1.21252 -0.00014 -0.01332 -0.03672 -0.05004 1.16248 D2 -2.98619 0.00000 -0.01769 -0.03138 -0.04905 -3.03524 D3 -0.84969 -0.00056 -0.01087 -0.04255 -0.05341 -0.90310 D4 -2.94029 -0.00068 -0.02487 -0.02719 -0.05206 -2.99235 D5 -0.85581 -0.00054 -0.02924 -0.02186 -0.05107 -0.90688 D6 1.28069 -0.00111 -0.02241 -0.03303 -0.05543 1.22526 D7 -0.91966 -0.00005 -0.01471 -0.02538 -0.04013 -0.95979 D8 1.16482 0.00009 -0.01908 -0.02004 -0.03914 1.12569 D9 -2.98187 -0.00047 -0.01226 -0.03122 -0.04349 -3.02536 D10 -1.93362 -0.00192 0.16378 -0.19663 -0.03287 -1.96650 D11 2.17977 0.00049 0.16375 -0.19339 -0.02964 2.15013 D12 0.18991 -0.00188 0.16602 -0.21107 -0.04502 0.14488 D13 -1.11353 0.00186 0.19441 -0.15906 0.03528 -1.07825 D14 2.35983 0.00017 0.10564 -0.12121 -0.01554 2.34429 D15 1.03523 -0.00071 0.19173 -0.17083 0.02084 1.05607 D16 -1.77460 -0.00241 0.10297 -0.13298 -0.02998 -1.80459 D17 3.09423 0.00122 0.18709 -0.15673 0.03035 3.12458 D18 0.28440 -0.00047 0.09832 -0.11888 -0.02047 0.26393 D19 -0.15652 0.00469 0.08052 -0.03193 0.04904 -0.10748 D20 -3.14108 -0.00680 -0.00408 -0.07870 -0.08184 3.06027 D21 0.03052 -0.00182 -0.01969 0.01179 -0.00786 0.02266 D22 -3.09615 -0.00236 -0.02114 -0.00301 -0.02416 -3.12031 D23 0.03930 0.00040 -0.00197 -0.00314 -0.00492 0.03438 D24 -3.13232 0.00129 0.00924 0.00268 0.01245 -3.11987 D25 -3.08621 -0.00048 -0.01348 -0.00155 -0.01509 -3.10130 D26 0.02536 0.00041 -0.00227 0.00426 0.00229 0.02765 D27 0.03316 -0.00096 -0.02213 0.00624 -0.01611 0.01705 D28 -3.12306 -0.00043 -0.02071 0.02069 -0.00014 -3.12320 D29 -3.12439 -0.00008 -0.01071 0.00469 -0.00602 -3.13041 D30 0.00258 0.00044 -0.00929 0.01915 0.00994 0.01252 D31 -3.12841 0.00044 0.00995 -0.00731 0.00281 -3.12560 D32 0.03006 -0.00050 -0.00211 -0.00567 -0.00788 0.02219 D33 -2.97204 0.00030 -0.02495 0.01709 -0.00604 -2.97807 D34 -0.17073 0.00265 0.06500 -0.01685 0.04776 -0.12297 D35 0.19843 -0.00056 -0.03571 0.01145 -0.02272 0.17570 D36 2.99974 0.00180 0.05424 -0.02249 0.03107 3.03081 D37 3.03214 -0.00414 -0.01199 -0.00792 -0.01819 3.01395 D38 -0.26215 0.00709 0.07021 0.03757 0.10913 -0.15301 D39 0.22666 -0.00512 -0.10349 0.03445 -0.06902 0.15764 D40 -3.06763 0.00611 -0.02128 0.07995 0.05830 -3.00932 D41 -0.01873 0.00050 0.00288 0.01450 0.01741 -0.00132 D42 3.09750 0.00034 0.01586 -0.00777 0.00810 3.10561 D43 3.13691 -0.00002 0.00151 0.00060 0.00208 3.13898 D44 -0.03005 -0.00017 0.01449 -0.02167 -0.00723 -0.03727 D45 0.02443 -0.00006 -0.00832 0.01092 0.00260 0.02702 D46 -3.11263 0.00000 -0.01004 0.01303 0.00299 -3.10964 D47 3.13885 -0.00024 0.00559 -0.01291 -0.00732 3.13153 D48 0.00180 -0.00017 0.00386 -0.01080 -0.00693 -0.00514 D49 -0.03617 0.00026 0.00875 -0.00581 0.00298 -0.03319 D50 3.11484 0.00012 0.00607 -0.00560 0.00051 3.11535 D51 0.00992 -0.00002 -0.00389 0.00358 -0.00031 0.00961 D52 3.14149 0.00012 -0.00104 0.00337 0.00234 -3.13935 D53 -3.13592 -0.00007 -0.00227 0.00161 -0.00066 -3.13658 D54 -0.00434 0.00007 0.00058 0.00140 0.00198 -0.00236 D55 -3.14060 -0.00011 0.00070 -0.00243 -0.00174 3.14084 D56 -0.00005 -0.00014 0.00150 -0.00415 -0.00266 -0.00272 D57 0.00555 -0.00004 -0.00103 -0.00030 -0.00134 0.00421 D58 -3.13708 -0.00007 -0.00024 -0.00202 -0.00226 -3.13934 D59 3.13308 0.00008 0.00273 -0.00171 0.00102 3.13410 D60 -0.00749 0.00008 0.00225 -0.00131 0.00095 -0.00654 D61 0.00099 -0.00007 0.00003 -0.00151 -0.00148 -0.00049 D62 -3.13957 -0.00007 -0.00045 -0.00111 -0.00156 -3.14113 D63 0.00113 0.00003 -0.00017 0.00049 0.00032 0.00146 D64 -3.14112 0.00002 -0.00022 0.00058 0.00036 -3.14076 D65 -3.14153 0.00003 0.00033 0.00008 0.00041 -3.14112 D66 -0.00060 0.00002 0.00028 0.00017 0.00045 -0.00015 D67 -0.00363 -0.00001 0.00092 -0.00066 0.00026 -0.00337 D68 3.14027 -0.00000 0.00026 0.00002 0.00029 3.14056 D69 3.13886 0.00001 0.00024 0.00082 0.00105 3.13991 D70 -0.00042 0.00001 -0.00043 0.00150 0.00107 0.00065 D71 0.01928 0.00015 -0.00626 0.01153 0.00526 0.02455 D72 -3.12330 0.00013 -0.00550 0.00990 0.00440 -3.11890 D73 0.00021 0.00001 -0.00031 0.00057 0.00026 0.00047 D74 3.13941 0.00001 0.00038 -0.00014 0.00023 3.13964 D75 -3.14072 0.00002 -0.00026 0.00048 0.00022 -3.14050 D76 -0.00153 0.00002 0.00042 -0.00023 0.00019 -0.00133 D77 3.12808 -0.00008 0.00356 -0.00657 -0.00301 3.12507 D78 1.04668 0.00030 0.00404 -0.00749 -0.00345 1.04323 D79 -1.07557 -0.00046 0.00347 -0.00619 -0.00272 -1.07829 D80 3.14132 -0.00001 0.00009 -0.00038 -0.00029 3.14103 D81 1.01123 0.00003 0.00020 0.00055 0.00075 1.01199 D82 -1.01220 -0.00003 0.00010 -0.00133 -0.00123 -1.01343 D83 -1.04580 -0.00006 -0.00047 0.00045 -0.00002 -1.04582 D84 3.10730 -0.00002 -0.00036 0.00139 0.00103 3.10833 D85 1.08387 -0.00008 -0.00046 -0.00050 -0.00096 1.08291 D86 1.04641 0.00004 0.00046 -0.00119 -0.00072 1.04568 D87 -1.08368 0.00008 0.00057 -0.00025 0.00032 -1.08336 D88 -3.10711 0.00002 0.00047 -0.00214 -0.00167 -3.10878 D89 1.06587 -0.00001 -0.00058 -0.00056 -0.00114 1.06474 D90 -1.06455 0.00002 0.00049 0.00037 0.00086 -1.06369 D91 -3.09018 -0.00003 -0.00085 -0.00066 -0.00151 -3.09168 D92 1.06259 0.00000 0.00022 0.00027 0.00049 1.06307 D93 -1.06076 -0.00002 -0.00044 -0.00045 -0.00089 -1.06165 D94 3.09201 0.00002 0.00063 0.00048 0.00110 3.09311 Item Value Threshold Converged? Maximum Force 0.009371 0.000450 NO RMS Force 0.001865 0.000300 NO Maximum Displacement 0.147076 0.001800 NO RMS Displacement 0.024617 0.001200 NO Predicted change in Energy=-1.922791D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 6.954098 -5.110291 2.205584 2 6 0 6.992224 -5.725562 3.596508 3 8 0 6.807030 -6.120207 1.245064 4 7 0 5.119169 -2.079739 1.148998 5 6 0 3.568365 -3.756019 1.870832 6 6 0 4.582293 -4.554872 2.186439 7 7 0 5.878946 -4.138417 2.045752 8 6 0 6.170127 -2.910147 1.425670 9 1 0 7.856211 -4.554424 2.033796 10 1 0 7.893866 -6.318553 3.699321 11 1 0 6.998126 -4.953596 4.356550 12 1 0 6.153647 -6.389727 3.767622 13 1 0 7.590334 -6.189021 0.720364 14 6 0 3.906341 -2.469844 1.341403 15 8 0 7.307431 -2.617733 1.185422 16 7 0 2.893449 -1.641666 1.037501 17 1 0 4.417173 -5.540216 2.569584 18 8 0 2.268265 -4.131181 2.045637 19 1 0 3.166393 -0.761462 0.676455 20 6 0 1.538103 -2.006802 1.178026 21 6 0 1.266983 -3.279444 1.687448 22 6 0 -0.017703 -3.743651 1.865227 23 6 0 0.456957 -1.188897 0.838985 24 6 0 -1.077029 -2.921039 1.528216 25 1 0 -0.158516 -4.730939 2.261367 26 6 0 -0.839198 -1.661561 1.022605 27 8 0 0.494519 0.065789 0.332024 28 1 0 -2.087516 -3.261748 1.659090 29 1 0 -1.645387 -1.006970 0.752704 30 6 0 1.631510 0.822188 0.005539 31 6 0 1.135186 2.154085 -0.548584 32 1 0 2.228551 0.315728 -0.747724 33 1 0 2.241133 1.002302 0.886810 34 7 0 2.186059 3.069270 -0.940100 35 1 0 0.514603 2.631497 0.199850 36 1 0 0.502498 1.958727 -1.405730 37 1 0 2.763770 2.693808 -1.665869 38 1 0 2.775991 3.319334 -0.171386 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521408 0.000000 3 O 1.401484 2.391512 0.000000 4 N 3.696970 4.773957 4.379896 0.000000 5 C 3.661872 4.310438 4.058315 2.394985 0.000000 6 C 2.436045 3.027636 2.878527 2.736934 1.328843 7 N 1.458094 2.482592 2.330221 2.370566 2.348534 8 C 2.462420 3.648965 3.277614 1.367712 2.771793 9 H 1.073456 2.135440 2.043173 3.794514 4.364589 10 H 2.138764 1.084051 2.691455 5.671916 5.349759 11 H 2.157115 1.083342 3.328490 4.698714 4.401846 12 H 2.172013 1.083331 2.619704 5.148139 4.149448 13 H 1.942764 2.974010 0.945310 4.814207 4.839350 14 C 4.124027 5.020745 4.663521 1.288470 1.431352 15 O 2.716325 3.946048 3.538542 2.253721 3.968136 16 N 5.466686 6.326665 5.951180 2.271161 2.370747 17 H 2.598716 2.778456 2.793235 3.806017 2.095731 18 O 4.789705 5.221403 5.019715 3.624917 1.364391 19 H 5.966344 6.914187 6.503361 2.403016 3.248921 20 C 6.326178 7.030339 6.684773 3.581926 2.767978 21 C 5.996978 6.512019 6.241615 4.070449 2.357353 22 C 7.112633 7.487615 7.253248 5.446929 3.586093 23 C 7.710887 8.419916 8.050227 4.756672 4.163615 24 C 8.351686 8.789541 8.513122 6.264540 4.732258 25 H 7.122941 7.342000 7.175079 6.010007 3.872031 26 C 8.603990 9.190879 8.854028 5.974360 4.953065 27 O 8.486943 9.296063 8.885268 5.163151 5.140299 28 H 9.244813 9.605502 9.351747 7.320768 5.681384 29 H 9.638426 10.245031 9.890954 6.860547 5.999224 30 C 8.268280 9.192679 8.747530 4.678936 5.309492 31 C 9.706510 10.657182 10.190726 6.056333 6.833978 32 H 7.777821 8.835277 8.145854 4.206125 5.023052 33 H 7.830390 8.670610 8.467933 4.225022 5.037009 34 N 9.976711 11.001323 10.515456 6.283292 7.509772 35 H 10.267684 11.105732 10.829562 6.655723 7.274476 36 H 10.229161 11.233308 10.585037 6.644508 7.265928 37 H 9.667004 10.791582 10.124641 6.021473 7.399723 38 H 9.703873 10.666949 10.361494 6.031906 7.406695 6 7 8 9 10 6 C 0.000000 7 N 1.369138 0.000000 8 C 2.409380 1.406392 0.000000 9 H 3.277475 2.020590 2.432355 0.000000 10 H 4.045479 3.398115 4.444997 2.426425 0.000000 11 H 3.271790 2.693857 3.667605 2.508153 1.759945 12 H 2.887211 2.847577 4.194341 3.045195 1.743013 13 H 3.723994 2.981690 3.642178 2.113693 2.997181 14 C 2.349115 2.677950 2.307747 4.519553 6.022682 15 O 3.490118 2.256816 1.198618 2.184415 4.512168 16 N 3.557953 4.020390 3.535016 5.840016 7.345933 17 H 1.070031 2.091942 3.361347 3.617436 3.737581 18 O 2.356707 3.610689 4.135192 5.603965 6.258327 19 H 4.321433 4.542769 3.768366 6.182502 7.897340 20 C 4.095931 4.913212 4.725781 6.865946 8.083554 21 C 3.587059 4.704936 4.923995 6.720377 7.563029 22 C 4.682010 5.912605 6.259167 7.917341 8.519797 23 C 5.492160 6.289192 5.995600 8.216041 9.476419 24 C 5.927107 7.080639 7.247890 9.095403 9.835333 25 H 4.744668 6.070298 6.638177 8.019900 8.332412 26 C 6.254464 7.232919 7.131063 9.219616 10.252746 27 O 6.441992 7.043030 6.501137 8.856462 10.336772 28 H 6.814442 8.023876 8.268421 10.034398 10.636475 29 H 7.309392 8.251881 8.072003 10.222818 11.308971 30 C 6.509702 6.841841 6.045340 8.471641 10.190746 31 C 8.023279 8.296350 7.409099 9.840984 11.640878 32 H 6.154036 6.400648 5.537682 7.945174 9.792123 33 H 6.168651 6.403423 5.570872 7.982599 9.667395 34 N 8.581651 8.631540 7.564595 9.955672 11.926211 35 H 8.493323 8.832625 8.012327 10.435518 12.116237 36 H 8.483830 8.831426 7.990292 10.408101 12.215041 37 H 8.407775 8.376142 7.250186 9.599863 11.675864 38 H 8.415771 8.376282 7.271670 9.626398 11.578596 11 12 13 14 15 11 H 0.000000 12 H 1.767046 0.000000 13 H 3.885722 3.374927 0.000000 14 C 4.981894 5.128587 5.271601 0.000000 15 O 3.950693 4.714543 3.612535 3.407876 0.000000 16 N 6.231640 6.373895 6.545208 1.343200 4.523034 17 H 3.193539 2.274271 3.729547 3.346126 4.337096 18 O 5.328065 4.812740 5.857941 2.437063 5.331388 19 H 6.767515 7.082116 7.002255 1.976929 4.566507 20 C 6.971259 6.871629 7.370883 2.418605 5.801590 21 C 6.540099 6.154712 7.027493 2.782338 6.097287 22 C 7.542712 6.978996 8.072965 4.158737 7.442272 23 C 8.326651 8.250930 8.712083 3.713691 7.006468 24 C 8.794253 8.326429 9.298146 5.007240 8.396945 25 H 7.460354 6.698043 8.034013 4.741512 7.833496 26 C 9.131064 8.876405 9.573205 4.824426 8.204166 27 O 9.148111 9.246770 9.466998 4.369074 7.371930 28 H 9.627437 9.063495 10.154355 6.054284 9.428900 29 H 10.162376 9.944282 10.590243 5.771330 9.106853 30 C 9.005084 9.306703 9.229064 4.218633 6.741014 31 C 10.438081 10.807928 10.624810 5.712449 7.992099 32 H 8.750327 8.986537 8.556621 3.865079 6.175538 33 H 8.375010 8.845843 8.964194 3.877547 6.233876 34 N 10.750668 11.286143 10.848009 6.232689 7.942815 35 H 10.809618 11.220975 11.319825 6.231429 8.641081 36 H 11.098524 11.331184 11.006520 6.224558 8.600300 37 H 10.615182 11.114167 10.387227 6.083787 7.548986 38 H 10.332957 11.008643 10.694949 6.089401 7.591025 16 17 18 19 20 16 N 0.000000 17 H 4.457321 0.000000 18 O 2.757694 2.622538 0.000000 19 H 0.989753 5.290073 3.746504 0.000000 20 C 1.410686 4.765552 2.408084 2.110397 0.000000 21 C 2.397945 3.976550 1.362468 3.312114 1.397366 22 C 3.684871 4.836516 2.325591 4.521625 2.430930 23 C 2.486142 6.132884 3.659765 2.747756 1.397425 24 C 4.200273 6.175013 3.594880 4.836931 2.792378 25 H 4.511756 4.656914 2.509086 5.415137 3.387191 26 C 3.732729 6.713162 4.099017 4.120043 2.407261 27 O 3.027865 7.198693 4.867977 2.818136 2.469904 28 H 5.274566 6.952078 4.458493 5.900895 3.866707 29 H 4.591838 7.784986 5.171947 4.818643 3.363804 30 C 2.954321 7.403677 5.394749 2.305199 3.063762 31 C 4.473799 8.927299 6.893360 3.758582 4.522887 32 H 2.731393 7.077194 5.251612 2.016971 3.095057 33 H 2.727414 7.097282 5.262723 2.002803 3.103831 34 N 5.157928 9.561328 7.795375 4.271863 5.538305 35 H 4.961903 9.360693 7.226068 4.332587 4.849556 36 H 4.964760 9.346760 7.219199 4.339499 4.844966 37 H 5.110906 9.405953 7.784682 4.193743 5.629009 38 H 5.107516 9.417963 7.789939 4.186185 5.632141 21 22 23 24 25 21 C 0.000000 22 C 1.377502 0.000000 23 C 2.397169 2.793787 0.000000 24 C 2.376595 1.382910 2.414222 0.000000 25 H 2.113828 1.073077 3.866270 2.157990 0.000000 26 C 2.737802 2.391645 1.391813 1.377857 3.379193 27 O 3.691132 4.138226 1.353757 3.580751 5.211279 28 H 3.354666 2.135147 3.382843 1.074381 2.498461 29 H 3.810484 3.372905 2.111964 2.141987 4.284250 30 C 4.448042 5.198579 2.473594 4.864820 6.255412 31 C 5.877112 6.476027 3.682508 5.913025 7.548049 32 H 4.447464 5.324634 2.814265 5.155911 6.342047 33 H 4.463556 5.346373 2.826114 5.178243 6.365357 34 N 6.932163 7.690404 4.928176 7.254249 8.751554 35 H 6.141518 6.610547 3.873915 5.926930 7.675181 36 H 6.131118 6.594458 3.866309 5.908896 7.657426 37 H 7.011765 7.851503 5.164405 7.515345 8.893245 38 H 7.019704 7.863732 5.169421 7.528391 8.907105 26 27 28 29 30 26 C 0.000000 27 O 2.288982 0.000000 28 H 2.126973 4.415939 0.000000 29 H 1.072976 2.430428 2.470028 0.000000 30 C 3.647989 1.404094 5.765754 3.826503 0.000000 31 C 4.574492 2.355186 6.677640 4.406495 1.525562 32 H 4.056454 2.057958 6.100781 4.359841 1.086446 33 H 4.074683 2.058034 6.125009 4.377236 1.086609 34 N 5.948542 3.674303 8.068521 5.844767 2.500227 35 H 4.576029 2.569188 6.605357 4.267276 2.135142 36 H 4.561079 2.569643 6.584425 4.250600 2.134963 37 H 6.259273 4.005940 8.370124 6.243870 2.752922 38 H 6.269332 4.005508 8.385403 6.254553 2.752613 31 32 33 34 35 31 C 0.000000 32 H 2.148176 0.000000 33 H 2.147110 1.772920 0.000000 34 N 1.447475 2.760581 2.759166 0.000000 35 H 1.083142 3.032870 2.471253 2.069999 0.000000 36 H 1.083124 2.472180 3.032052 2.069902 1.740877 37 H 2.047416 2.604749 3.106528 1.000731 2.922933 38 H 2.047518 3.107010 2.602786 1.000737 2.392657 36 37 38 36 H 0.000000 37 H 2.391937 0.000000 38 H 2.922949 1.620158 0.000000 Stoichiometry C14H16N4O4 Framework group C1[X(C14H16N4O4)] Deg. of freedom 108 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.669014 -0.505473 0.040745 2 6 0 5.430071 0.283852 -1.013978 3 8 0 4.983519 -0.016980 1.316134 4 7 0 1.126880 -1.557827 -0.075129 5 6 0 1.262183 0.833295 -0.061769 6 6 0 2.588636 0.756052 -0.081318 7 7 0 3.224008 -0.454922 -0.147512 8 6 0 2.491133 -1.651121 -0.047812 9 1 0 4.921191 -1.545932 -0.037740 10 1 0 6.490814 0.085229 -0.911318 11 1 0 5.118806 -0.008540 -2.009594 12 1 0 5.293723 1.352044 -0.895742 13 1 0 5.468307 -0.665320 1.804239 14 6 0 0.547632 -0.406918 -0.069250 15 8 0 3.067316 -2.699297 0.029815 16 7 0 -0.794200 -0.346378 -0.071668 17 1 0 3.198533 1.634932 -0.057611 18 8 0 0.605860 2.029304 -0.042673 19 1 0 -1.252756 -1.223465 -0.079204 20 6 0 -1.505266 0.871018 -0.023014 21 6 0 -0.755902 2.050310 -0.004142 22 6 0 -1.342791 3.295544 0.045471 23 6 0 -2.898344 0.975104 0.012996 24 6 0 -2.722628 3.382067 0.077171 25 1 0 -0.710906 4.162769 0.057172 26 6 0 -3.486658 2.235560 0.060751 27 8 0 -3.804559 -0.030569 0.005600 28 1 0 -3.202201 4.342721 0.115235 29 1 0 -4.558463 2.278559 0.086477 30 6 0 -3.549340 -1.411151 -0.012732 31 6 0 -4.903281 -2.113761 0.010146 32 1 0 -2.971647 -1.708272 0.858104 33 1 0 -3.011789 -1.692141 -0.914288 34 7 0 -4.828732 -3.559230 -0.005610 35 1 0 -5.480401 -1.782589 -0.844520 36 1 0 -5.441848 -1.799695 0.895846 37 1 0 -4.343072 -3.921725 0.790752 38 1 0 -4.377819 -3.906001 -0.828958 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4698194 0.1543311 0.1191465 Standard basis: 6-31G(d) (6D, 7F) There are 362 symmetry adapted cartesian basis functions of A symmetry. There are 362 symmetry adapted basis functions of A symmetry. 362 basis functions, 680 primitive gaussians, 362 cartesian basis functions 80 alpha electrons 80 beta electrons nuclear repulsion energy 1798.8767567174 Hartrees. NAtoms= 38 NActive= 38 NUniq= 38 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 362 RedAO= T EigKep= 3.11D-04 NBF= 362 NBsUse= 362 1.00D-06 EigRej= -1.00D+00 NBFU= 362 Initial guess from the checkpoint file: "gau.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000749 -0.000090 0.001800 Ang= -0.22 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1056.68657517 A.U. after 13 cycles NFock= 13 Conv=0.28D-08 -V/T= 2.0014 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002445150 -0.000666987 -0.000027445 2 6 -0.001302144 0.000502603 0.000091168 3 8 -0.000543448 -0.001790481 0.003248066 4 7 -0.001571335 -0.000364901 -0.000907548 5 6 0.000092346 -0.001137097 0.000470284 6 6 -0.000816434 -0.000143125 0.001644062 7 7 -0.000968519 -0.000252581 -0.005309526 8 6 0.000565111 -0.000687084 0.003651960 9 1 0.000201102 0.000977074 0.000180238 10 1 0.000138511 0.000152542 -0.000805094 11 1 -0.000025917 0.000151833 0.000458194 12 1 -0.001075775 0.000414209 0.000042159 13 1 -0.000274828 0.001605647 -0.002170530 14 6 0.002321347 0.000967619 0.000660973 15 8 0.001148168 0.000255428 -0.000637669 16 7 -0.000282420 -0.000142519 0.000583144 17 1 0.000375250 -0.000651164 0.000138166 18 8 0.000511905 0.000363544 -0.000822755 19 1 0.000157792 -0.000430756 -0.000156340 20 6 -0.001532037 0.001311627 -0.000870532 21 6 -0.002190463 -0.001046308 0.000789547 22 6 0.002704925 0.000361594 -0.000087284 23 6 0.001947456 -0.001542953 0.000424493 24 6 -0.000160564 0.002650025 -0.001057233 25 1 -0.000162250 0.000045402 -0.000024481 26 6 -0.001244274 -0.002220060 0.000786783 27 8 0.000165422 0.000707389 0.000164802 28 1 0.000120410 -0.000126791 0.000041440 29 1 0.000130832 0.000216097 -0.000069607 30 6 -0.000212820 0.000601549 -0.000350230 31 6 -0.000054864 -0.000317488 0.000044882 32 1 -0.000167503 0.000117705 -0.000200690 33 1 -0.000211130 0.000186429 0.000032956 34 7 -0.000449061 0.000012214 0.000013403 35 1 -0.000088215 0.000071589 0.000118428 36 1 -0.000103037 -0.000007849 -0.000142448 37 1 0.000208198 -0.000199749 -0.000271837 38 1 0.000203113 0.000055772 0.000326101 ------------------------------------------------------------------- Cartesian Forces: Max 0.005309526 RMS 0.001100574 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003779369 RMS 0.000681194 Search for a local minimum. Step number 9 out of a maximum of 211 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 8 9 DE= -2.19D-03 DEPred=-1.92D-03 R= 1.14D+00 TightC=F SS= 1.41D+00 RLast= 2.58D-01 DXNew= 3.3842D+00 7.7301D-01 Trust test= 1.14D+00 RLast= 2.58D-01 DXMaxT set to 2.01D+00 ITU= 1 0 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00144 0.00246 0.00312 0.00837 0.00862 Eigenvalues --- 0.01239 0.01284 0.01306 0.01359 0.01510 Eigenvalues --- 0.01655 0.01733 0.01755 0.01858 0.01922 Eigenvalues --- 0.01983 0.02076 0.02117 0.02129 0.02195 Eigenvalues --- 0.02298 0.02336 0.02489 0.02566 0.02698 Eigenvalues --- 0.03779 0.03975 0.04854 0.05323 0.05420 Eigenvalues --- 0.05460 0.05507 0.05661 0.05969 0.07674 Eigenvalues --- 0.08664 0.09693 0.11162 0.13048 0.13570 Eigenvalues --- 0.15706 0.15730 0.15992 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16028 0.16055 0.16101 Eigenvalues --- 0.16366 0.17872 0.20904 0.21422 0.22107 Eigenvalues --- 0.22202 0.23113 0.23297 0.23581 0.23729 Eigenvalues --- 0.24618 0.24911 0.24947 0.24964 0.25161 Eigenvalues --- 0.25580 0.27794 0.29027 0.30779 0.31983 Eigenvalues --- 0.33521 0.33612 0.33639 0.33684 0.33724 Eigenvalues --- 0.33850 0.33881 0.34880 0.35235 0.36212 Eigenvalues --- 0.36558 0.36840 0.37472 0.37647 0.38697 Eigenvalues --- 0.38954 0.39068 0.39143 0.39360 0.40115 Eigenvalues --- 0.41546 0.42765 0.42883 0.43363 0.44452 Eigenvalues --- 0.46126 0.46392 0.47517 0.49501 0.51523 Eigenvalues --- 0.54628 0.56706 0.57119 0.57652 0.58493 Eigenvalues --- 0.70075 0.82931 1.02142 RFO step: Lambda=-1.85828126D-03 EMin= 1.43961959D-03 Quartic linear search produced a step of 0.20562. Iteration 1 RMS(Cart)= 0.07116726 RMS(Int)= 0.01006236 Iteration 2 RMS(Cart)= 0.01003005 RMS(Int)= 0.00038611 Iteration 3 RMS(Cart)= 0.00037589 RMS(Int)= 0.00010515 Iteration 4 RMS(Cart)= 0.00000040 RMS(Int)= 0.00010515 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87504 -0.00075 0.00018 -0.00274 -0.00256 2.87248 R2 2.64842 -0.00052 -0.00074 -0.00164 -0.00239 2.64603 R3 2.75540 -0.00111 0.00201 -0.00008 0.00193 2.75733 R4 2.02854 0.00065 0.00115 0.00123 0.00238 2.03092 R5 2.04856 -0.00004 0.00014 -0.00061 -0.00048 2.04808 R6 2.04722 0.00043 -0.00011 0.00049 0.00038 2.04760 R7 2.04720 0.00059 0.00013 0.00182 0.00195 2.04915 R8 1.78638 0.00086 0.00091 0.00062 0.00153 1.78791 R9 2.58460 0.00069 0.00070 0.00127 0.00204 2.58664 R10 2.43485 -0.00083 -0.00057 -0.00014 -0.00075 2.43410 R11 2.51115 -0.00061 -0.00058 -0.00153 -0.00217 2.50898 R12 2.70486 0.00071 0.00061 0.00319 0.00369 2.70855 R13 2.57833 -0.00071 -0.00038 -0.00108 -0.00147 2.57686 R14 2.58730 -0.00003 0.00160 0.00181 0.00345 2.59075 R15 2.02207 0.00059 -0.00014 0.00161 0.00147 2.02353 R16 2.65769 -0.00127 -0.00074 -0.00515 -0.00580 2.65190 R17 2.26506 0.00128 -0.00018 0.00169 0.00150 2.26657 R18 2.53828 0.00108 0.00066 0.00128 0.00195 2.54023 R19 1.87036 -0.00028 0.00018 0.00045 0.00064 1.87100 R20 2.66581 0.00081 0.00059 0.00112 0.00172 2.66753 R21 2.57469 -0.00000 -0.00015 -0.00056 -0.00072 2.57397 R22 2.64064 0.00070 0.00214 0.00092 0.00306 2.64370 R23 2.64075 -0.00028 -0.00047 -0.00263 -0.00309 2.63766 R24 2.60310 -0.00225 -0.00071 -0.00280 -0.00351 2.59960 R25 2.61332 0.00037 0.00137 0.00151 0.00288 2.61620 R26 2.02782 -0.00003 0.00006 0.00000 0.00006 2.02788 R27 2.63015 0.00058 0.00158 0.00125 0.00283 2.63297 R28 2.55823 0.00122 0.00145 0.00068 0.00213 2.56036 R29 2.60377 -0.00259 -0.00075 -0.00316 -0.00391 2.59986 R30 2.03029 -0.00007 0.00001 -0.00010 -0.00009 2.03020 R31 2.02763 0.00005 0.00013 0.00011 0.00024 2.02787 R32 2.65335 -0.00033 0.00008 -0.00076 -0.00068 2.65267 R33 2.88289 -0.00028 0.00010 -0.00079 -0.00069 2.88220 R34 2.05309 -0.00001 -0.00004 0.00018 0.00014 2.05323 R35 2.05339 -0.00006 -0.00008 0.00000 -0.00008 2.05331 R36 2.73533 -0.00013 0.00051 -0.00010 0.00041 2.73574 R37 2.04684 0.00016 0.00004 0.00028 0.00032 2.04716 R38 2.04681 0.00017 0.00004 0.00032 0.00036 2.04717 R39 1.89111 0.00039 0.00027 0.00070 0.00097 1.89208 R40 1.89112 0.00038 0.00025 0.00068 0.00094 1.89206 A1 1.91536 0.00042 -0.00332 -0.00688 -0.01027 1.90510 A2 1.96953 -0.00183 0.00056 -0.01798 -0.01747 1.95206 A3 1.91204 0.00089 -0.00040 0.01099 0.01060 1.92265 A4 1.90478 0.00008 0.00124 0.00331 0.00435 1.90912 A5 1.93014 0.00027 0.00030 0.01418 0.01446 1.94460 A6 1.83069 0.00016 0.00191 -0.00273 -0.00081 1.82988 A7 1.90579 -0.00106 0.00023 -0.00232 -0.00209 1.90371 A8 1.93196 0.00053 0.00018 -0.00091 -0.00074 1.93122 A9 1.95297 -0.00049 -0.00114 -0.00401 -0.00517 1.94781 A10 1.89518 0.00035 -0.00004 0.00552 0.00548 1.90065 A11 1.86866 0.00087 0.00100 0.00665 0.00766 1.87632 A12 1.90738 -0.00017 -0.00018 -0.00438 -0.00458 1.90281 A13 1.92401 0.00012 -0.00095 0.00255 0.00160 1.92562 A14 2.10513 -0.00009 -0.00040 -0.00056 -0.00080 2.10433 A15 2.03518 0.00007 0.00069 -0.00053 0.00007 2.03525 A16 2.13097 0.00020 -0.00027 0.00167 0.00145 2.13242 A17 2.11702 -0.00027 -0.00040 -0.00115 -0.00152 2.11549 A18 2.11222 -0.00086 -0.00045 -0.00450 -0.00493 2.10729 A19 2.11868 0.00090 -0.00008 0.00705 0.00692 2.12561 A20 2.05222 -0.00004 0.00059 -0.00247 -0.00193 2.05029 A21 2.07639 -0.00116 -0.00030 -0.01459 -0.01538 2.06100 A22 2.06893 0.00002 0.00267 0.01437 0.01672 2.08564 A23 2.10254 0.00139 0.00055 0.00716 0.00762 2.11016 A24 2.04919 -0.00065 0.00139 -0.00412 -0.00311 2.04607 A25 2.14175 0.00019 0.00077 0.00176 0.00181 2.14356 A26 2.09195 0.00047 -0.00002 0.00234 0.00160 2.09355 A27 2.15263 0.00022 0.00029 0.00151 0.00173 2.15436 A28 2.08215 0.00015 -0.00059 -0.00008 -0.00064 2.08150 A29 2.04841 -0.00037 0.00032 -0.00143 -0.00109 2.04732 A30 2.00744 -0.00052 0.00016 -0.00104 -0.00096 2.00648 A31 2.14406 0.00058 0.00012 0.00163 0.00168 2.14574 A32 2.13114 -0.00006 -0.00033 -0.00121 -0.00163 2.12951 A33 2.08828 0.00075 0.00073 0.00234 0.00303 2.09132 A34 2.04706 -0.00096 -0.00074 -0.00132 -0.00205 2.04501 A35 2.17445 0.00158 0.00078 0.00194 0.00271 2.17716 A36 2.06167 -0.00062 -0.00004 -0.00060 -0.00065 2.06102 A37 2.12069 0.00026 -0.00003 -0.00023 -0.00027 2.12042 A38 2.02727 -0.00054 0.00028 0.00026 0.00053 2.02781 A39 2.13520 0.00028 -0.00025 -0.00001 -0.00025 2.13495 A40 2.07429 0.00021 0.00021 0.00048 0.00069 2.07498 A41 2.07154 0.00007 0.00012 0.00047 0.00059 2.07213 A42 2.13735 -0.00027 -0.00033 -0.00095 -0.00128 2.13607 A43 2.08256 -0.00018 0.00001 0.00079 0.00080 2.08336 A44 2.22920 0.00293 0.00135 0.00310 0.00445 2.23365 A45 1.97142 -0.00275 -0.00136 -0.00389 -0.00526 1.96616 A46 2.09548 0.00001 0.00005 -0.00037 -0.00032 2.09516 A47 2.09686 -0.00017 -0.00026 -0.00067 -0.00093 2.09593 A48 2.09084 0.00016 0.00021 0.00104 0.00125 2.09210 A49 2.11716 0.00030 0.00002 -0.00029 -0.00027 2.11689 A50 2.04806 -0.00041 -0.00045 -0.00137 -0.00182 2.04624 A51 2.11796 0.00011 0.00043 0.00166 0.00209 2.12005 A52 2.22538 0.00378 0.00093 0.00303 0.00396 2.22934 A53 1.86641 -0.00063 0.00075 -0.00234 -0.00160 1.86482 A54 1.93380 0.00026 -0.00023 0.00028 0.00005 1.93385 A55 1.93373 0.00022 -0.00018 0.00006 -0.00012 1.93361 A56 1.91127 -0.00006 -0.00019 0.00010 -0.00009 1.91118 A57 1.90964 0.00003 -0.00024 0.00066 0.00042 1.91006 A58 1.90845 0.00016 0.00010 0.00118 0.00128 1.90973 A59 1.99769 -0.00025 0.00022 -0.00157 -0.00135 1.99634 A60 1.89677 0.00006 -0.00002 0.00047 0.00045 1.89721 A61 1.89654 0.00009 -0.00000 0.00085 0.00085 1.89739 A62 1.90094 0.00007 -0.00027 -0.00016 -0.00043 1.90051 A63 1.90083 0.00007 -0.00026 -0.00002 -0.00029 1.90054 A64 1.86674 -0.00003 0.00035 0.00057 0.00093 1.86767 A65 1.95850 -0.00007 -0.00023 -0.00067 -0.00090 1.95759 A66 1.95864 -0.00008 -0.00023 -0.00068 -0.00092 1.95773 A67 1.88655 0.00005 -0.00005 -0.00015 -0.00020 1.88635 D1 1.16248 0.00048 -0.01029 -0.04401 -0.05435 1.10812 D2 -3.03524 0.00056 -0.01009 -0.03923 -0.04938 -3.08461 D3 -0.90310 0.00038 -0.01098 -0.04830 -0.05934 -0.96244 D4 -2.99235 -0.00037 -0.01071 -0.05703 -0.06766 -3.06001 D5 -0.90688 -0.00028 -0.01050 -0.05225 -0.06268 -0.96956 D6 1.22526 -0.00047 -0.01140 -0.06133 -0.07264 1.15261 D7 -0.95979 -0.00070 -0.00825 -0.06422 -0.07250 -1.03228 D8 1.12569 -0.00062 -0.00805 -0.05944 -0.06752 1.05817 D9 -3.02536 -0.00080 -0.00894 -0.06852 -0.07748 -3.10284 D10 -1.96650 -0.00261 -0.00676 -0.27918 -0.28595 -2.25245 D11 2.15013 -0.00065 -0.00610 -0.25432 -0.26036 1.88977 D12 0.14488 -0.00105 -0.00926 -0.26083 -0.27013 -0.12525 D13 -1.07825 0.00060 0.00725 -0.09544 -0.08818 -1.16643 D14 2.34429 -0.00057 -0.00320 -0.12356 -0.12671 2.21758 D15 1.05607 -0.00004 0.00428 -0.11403 -0.10977 0.94629 D16 -1.80459 -0.00121 -0.00617 -0.14214 -0.14830 -1.95289 D17 3.12458 0.00041 0.00624 -0.09733 -0.09113 3.03346 D18 0.26393 -0.00076 -0.00421 -0.12544 -0.12965 0.13428 D19 -0.10748 0.00053 0.01008 -0.00941 0.00073 -0.10675 D20 3.06027 -0.00000 -0.01683 -0.00856 -0.02529 3.03498 D21 0.02266 -0.00025 -0.00162 -0.00163 -0.00324 0.01941 D22 -3.12031 -0.00006 -0.00497 0.00529 0.00035 -3.11995 D23 0.03438 -0.00027 -0.00101 -0.01331 -0.01423 0.02015 D24 -3.11987 -0.00011 0.00256 -0.00516 -0.00246 -3.12233 D25 -3.10130 -0.00032 -0.00310 -0.01149 -0.01454 -3.11584 D26 0.02765 -0.00015 0.00047 -0.00334 -0.00277 0.02487 D27 0.01705 0.00011 -0.00331 0.01332 0.01000 0.02705 D28 -3.12320 -0.00008 -0.00003 0.00652 0.00647 -3.11672 D29 -3.13041 0.00015 -0.00124 0.01152 0.01032 -3.12009 D30 0.01252 -0.00004 0.00204 0.00473 0.00680 0.01932 D31 -3.12560 -0.00002 0.00058 -0.00378 -0.00320 -3.12880 D32 0.02219 -0.00006 -0.00162 -0.00188 -0.00353 0.01866 D33 -2.97807 -0.00054 -0.00124 -0.02792 -0.02889 -3.00696 D34 -0.12297 0.00041 0.00982 0.00184 0.01163 -0.11134 D35 0.17570 -0.00071 -0.00467 -0.03583 -0.04023 0.13547 D36 3.03081 0.00024 0.00639 -0.00607 0.00029 3.03110 D37 3.01395 0.00023 -0.00374 0.03496 0.03161 3.04556 D38 -0.15301 0.00074 0.02244 0.03413 0.05685 -0.09616 D39 0.15764 -0.00053 -0.01419 0.00999 -0.00428 0.15336 D40 -3.00932 -0.00002 0.01199 0.00916 0.02096 -2.98836 D41 -0.00132 -0.00000 0.00358 0.00608 0.00964 0.00832 D42 3.10561 -0.00013 0.00167 -0.01408 -0.01245 3.09316 D43 3.13898 0.00018 0.00043 0.01259 0.01302 -3.13118 D44 -0.03727 0.00005 -0.00149 -0.00757 -0.00907 -0.04634 D45 0.02702 0.00002 0.00053 0.00742 0.00794 0.03497 D46 -3.10964 -0.00004 0.00061 0.00449 0.00510 -3.10454 D47 3.13153 -0.00013 -0.00151 -0.01414 -0.01566 3.11587 D48 -0.00514 -0.00018 -0.00143 -0.01707 -0.01850 -0.02364 D49 -0.03319 0.00013 0.00061 0.00170 0.00233 -0.03086 D50 3.11535 0.00005 0.00010 -0.00099 -0.00087 3.11448 D51 0.00961 -0.00012 -0.00006 -0.00424 -0.00429 0.00533 D52 -3.13935 -0.00004 0.00048 -0.00138 -0.00089 -3.14025 D53 -3.13658 -0.00006 -0.00014 -0.00150 -0.00163 -3.13821 D54 -0.00236 0.00002 0.00041 0.00136 0.00176 -0.00060 D55 3.14084 0.00004 -0.00036 0.00235 0.00199 -3.14036 D56 -0.00272 -0.00000 -0.00055 -0.00090 -0.00145 -0.00417 D57 0.00421 -0.00001 -0.00028 -0.00060 -0.00088 0.00333 D58 -3.13934 -0.00006 -0.00046 -0.00385 -0.00432 3.13952 D59 3.13410 0.00007 0.00021 0.00140 0.00160 3.13570 D60 -0.00654 0.00005 0.00019 0.00106 0.00125 -0.00529 D61 -0.00049 -0.00002 -0.00030 -0.00132 -0.00162 -0.00211 D62 -3.14113 -0.00003 -0.00032 -0.00165 -0.00197 3.14008 D63 0.00146 0.00001 0.00007 0.00051 0.00058 0.00204 D64 -3.14076 -0.00000 0.00007 0.00031 0.00039 -3.14037 D65 -3.14112 0.00002 0.00008 0.00087 0.00095 -3.14018 D66 -0.00015 0.00001 0.00009 0.00067 0.00076 0.00060 D67 -0.00337 -0.00000 0.00005 -0.00015 -0.00010 -0.00346 D68 3.14056 -0.00001 0.00006 -0.00041 -0.00035 3.14021 D69 3.13991 0.00003 0.00021 0.00263 0.00283 -3.14044 D70 0.00065 0.00002 0.00022 0.00237 0.00258 0.00323 D71 0.02455 0.00020 0.00108 0.02068 0.02176 0.04631 D72 -3.11890 0.00016 0.00090 0.01761 0.01851 -3.10039 D73 0.00047 0.00000 0.00005 0.00020 0.00026 0.00073 D74 3.13964 0.00001 0.00005 0.00047 0.00051 3.14015 D75 -3.14050 0.00001 0.00005 0.00040 0.00045 -3.14005 D76 -0.00133 0.00002 0.00004 0.00067 0.00070 -0.00063 D77 3.12507 -0.00007 -0.00062 -0.00568 -0.00630 3.11877 D78 1.04323 0.00024 -0.00071 -0.00454 -0.00525 1.03798 D79 -1.07829 -0.00029 -0.00056 -0.00627 -0.00683 -1.08511 D80 3.14103 -0.00001 -0.00006 -0.00101 -0.00107 3.13995 D81 1.01199 0.00002 0.00016 -0.00008 0.00007 1.01206 D82 -1.01343 -0.00003 -0.00025 -0.00148 -0.00173 -1.01516 D83 -1.04582 -0.00010 -0.00000 -0.00199 -0.00200 -1.04782 D84 3.10833 -0.00007 0.00021 -0.00106 -0.00085 3.10747 D85 1.08291 -0.00011 -0.00020 -0.00246 -0.00266 1.08025 D86 1.04568 0.00008 -0.00015 -0.00008 -0.00023 1.04545 D87 -1.08336 0.00011 0.00007 0.00085 0.00092 -1.08244 D88 -3.10878 0.00007 -0.00034 -0.00055 -0.00089 -3.10967 D89 1.06474 -0.00001 -0.00023 -0.00064 -0.00087 1.06387 D90 -1.06369 0.00003 0.00018 0.00056 0.00073 -1.06296 D91 -3.09168 -0.00005 -0.00031 -0.00123 -0.00154 -3.09322 D92 1.06307 -0.00000 0.00010 -0.00004 0.00006 1.06314 D93 -1.06165 -0.00001 -0.00018 -0.00065 -0.00083 -1.06248 D94 3.09311 0.00003 0.00023 0.00055 0.00077 3.09388 Item Value Threshold Converged? Maximum Force 0.003779 0.000450 NO RMS Force 0.000681 0.000300 NO Maximum Displacement 0.453480 0.001800 NO RMS Displacement 0.074987 0.001200 NO Predicted change in Energy=-1.293876D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 6.949104 -5.145805 2.206324 2 6 0 7.026477 -5.618384 3.648974 3 8 0 6.722424 -6.248202 1.373285 4 7 0 5.133341 -2.096300 1.144750 5 6 0 3.577814 -3.780487 1.846075 6 6 0 4.588257 -4.583501 2.157437 7 7 0 5.885872 -4.165519 2.012417 8 6 0 6.183191 -2.933843 1.409180 9 1 0 7.852252 -4.629383 1.936797 10 1 0 7.878745 -6.278604 3.760173 11 1 0 7.144534 -4.776659 4.321006 12 1 0 6.141829 -6.176913 3.934076 13 1 0 7.350363 -6.260121 0.665685 14 6 0 3.920456 -2.485977 1.334993 15 8 0 7.319822 -2.653960 1.147781 16 7 0 2.908514 -1.650753 1.042880 17 1 0 4.427167 -5.574614 2.529422 18 8 0 2.276497 -4.155041 2.006485 19 1 0 3.183940 -0.770108 0.683877 20 6 0 1.550872 -2.016815 1.167025 21 6 0 1.276970 -3.298137 1.657278 22 6 0 -0.006925 -3.764754 1.819406 23 6 0 0.472079 -1.195832 0.834737 24 6 0 -1.066154 -2.937059 1.488329 25 1 0 -0.150537 -4.758179 2.198935 26 6 0 -0.826405 -1.671897 1.003894 27 8 0 0.505168 0.068857 0.349780 28 1 0 -2.076702 -3.281405 1.608370 29 1 0 -1.629971 -1.011870 0.738948 30 6 0 1.635458 0.832893 0.019382 31 6 0 1.126130 2.169347 -0.510431 32 1 0 2.224145 0.338810 -0.748641 33 1 0 2.255039 1.003672 0.895498 34 7 0 2.169249 3.093843 -0.901606 35 1 0 0.513103 2.634437 0.252101 36 1 0 0.484368 1.983361 -1.363145 37 1 0 2.740176 2.729153 -1.638853 38 1 0 2.767335 3.334750 -0.135626 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.520051 0.000000 3 O 1.400221 2.380731 0.000000 4 N 3.704512 4.718069 4.451483 0.000000 5 C 3.655060 4.303671 4.025136 2.397500 0.000000 6 C 2.427380 3.039833 2.817941 2.740222 1.327694 7 N 1.459117 2.467815 2.333640 2.366604 2.345858 8 C 2.472820 3.596466 3.358130 1.368789 2.774107 9 H 1.074715 2.142796 2.052957 3.799516 4.358861 10 H 2.135863 1.083797 2.652402 5.645294 5.329387 11 H 2.155537 1.083543 3.321547 4.617123 4.454114 12 H 2.167949 1.084362 2.626752 5.044679 4.083721 13 H 1.943264 3.068670 0.946122 4.741529 4.666265 14 C 4.123907 4.981350 4.691143 1.288072 1.433306 15 O 2.732625 3.889707 3.650523 2.256478 3.969799 16 N 5.467665 6.284222 5.982610 2.271288 2.372520 17 H 2.578455 2.830499 2.656798 3.809812 2.099347 18 O 4.780670 5.234640 4.954647 3.625267 1.363616 19 H 5.970011 6.860224 6.557871 2.402365 3.250880 20 C 6.325474 7.008111 6.685217 3.583420 2.771307 21 C 5.990695 6.512083 6.199718 4.071694 2.358429 22 C 7.102347 7.500134 7.186840 5.446213 3.584873 23 C 7.709435 8.392797 8.055017 4.757554 4.165194 24 C 8.344964 8.794803 8.463973 6.265673 4.733475 25 H 7.110218 7.372388 7.080922 6.009681 3.870529 26 C 8.600722 9.178179 8.835374 5.976499 4.955055 27 O 8.494926 9.260500 8.922279 5.171061 5.147572 28 H 9.235730 9.617349 9.288798 7.321485 5.681473 29 H 9.635515 10.228506 9.878465 6.861710 6.001000 30 C 8.292309 9.157292 8.823389 4.699129 5.328492 31 C 9.736490 10.619016 10.282121 6.082196 6.853057 32 H 7.819083 8.825507 8.253836 4.240061 5.053076 33 H 7.846565 8.613935 8.530855 4.237520 5.053860 34 N 10.019883 10.963729 10.638625 6.317516 7.535929 35 H 10.284613 11.048612 10.895595 6.672578 7.285908 36 H 10.264449 11.211915 10.684569 6.674288 7.286318 37 H 9.721904 10.771019 10.272496 6.063059 7.431135 38 H 9.741239 10.612355 10.476283 6.060829 7.430384 6 7 8 9 10 6 C 0.000000 7 N 1.370965 0.000000 8 C 2.413518 1.403325 0.000000 9 H 3.271765 2.021766 2.437007 0.000000 10 H 4.033541 3.389885 4.426003 2.458726 0.000000 11 H 3.354533 2.699501 3.577553 2.491387 1.763360 12 H 2.847630 2.793563 4.110269 3.051150 1.748560 13 H 3.558877 2.888906 3.602666 2.127657 3.139328 14 C 2.349889 2.672569 2.307824 4.518337 5.994462 15 O 3.493420 2.255797 1.199415 2.192789 4.502780 16 N 3.558762 4.016057 3.536100 5.840537 7.314635 17 H 1.070808 2.093003 3.363366 3.602204 3.731453 18 O 2.355971 3.609395 4.136466 5.596329 6.242606 19 H 4.322667 4.538092 3.768729 6.185220 7.864371 20 C 4.098109 4.911603 4.728420 6.864798 8.057868 21 C 3.587052 4.703239 4.925978 6.714512 7.542465 22 C 4.679776 5.909562 6.259091 7.907466 8.501165 23 C 5.492609 6.286106 5.997288 8.214059 9.447299 24 C 5.927127 7.079156 7.249777 9.088621 9.815213 25 H 4.742194 6.068300 6.638375 8.008116 8.319767 26 C 6.255131 7.231178 7.133806 9.216079 10.227339 27 O 6.448540 7.046012 6.509875 8.864069 10.309737 28 H 6.813120 8.021690 8.269601 10.025419 10.617174 29 H 7.309926 8.249553 8.073951 10.219286 11.281932 30 C 6.528983 6.857284 6.066441 8.494791 10.175733 31 C 8.043929 8.315674 7.436485 9.871796 11.627714 32 H 6.185746 6.428116 5.571399 7.973086 9.802759 33 H 6.184892 6.414904 5.585541 8.009020 9.636596 34 N 8.611095 8.660437 7.601609 10.000064 11.923645 35 H 8.505046 8.843346 8.030845 10.462523 12.083110 36 H 8.506472 8.853213 8.021299 10.435693 12.214141 37 H 8.444058 8.412115 7.294818 9.647105 11.691623 38 H 8.442309 8.401988 7.304091 9.673610 11.563751 11 12 13 14 15 11 H 0.000000 12 H 1.765175 0.000000 13 H 3.950240 3.485664 0.000000 14 C 4.955621 5.031177 5.143578 0.000000 15 O 3.821771 4.643523 3.638372 3.408659 0.000000 16 N 6.201715 6.268929 6.412377 1.344231 4.525160 17 H 3.351207 2.296929 3.533908 3.350089 4.336659 18 O 5.425974 4.769105 5.654487 2.437063 5.331580 19 H 6.705778 6.967528 6.892000 1.977528 4.568329 20 C 6.989520 6.785269 7.203546 2.421416 5.804060 21 C 6.611337 6.094096 6.829547 2.784150 6.098411 22 C 7.643645 6.935237 7.854146 4.158635 7.440844 23 C 8.336549 8.158623 8.543208 3.715648 7.008261 24 C 8.878264 8.272445 9.086101 5.009318 8.397661 25 H 7.597472 6.679625 7.801934 4.741549 7.831917 26 C 9.174892 8.799853 9.382202 4.827530 8.206471 27 O 9.128573 9.144877 9.328047 4.377444 7.381738 28 H 9.727557 9.018710 9.931312 6.055853 9.428706 29 H 10.197878 9.863437 10.401726 5.773691 9.108370 30 C 8.962196 9.207040 9.131741 4.238744 6.763389 31 C 10.383206 10.703781 10.544205 5.734622 8.023452 32 H 8.722360 8.929207 8.474923 3.898516 6.206369 33 H 8.309843 8.712112 8.875688 3.891583 6.252515 34 N 10.675858 11.185354 10.807266 6.261270 7.985339 35 H 10.745055 11.085097 11.226413 6.245106 8.666072 36 H 11.061882 11.254220 10.918472 6.249930 8.633245 37 H 10.547772 11.042952 10.362035 6.118366 7.597130 38 H 10.237988 10.882160 10.663386 6.113368 7.631312 16 17 18 19 20 16 N 0.000000 17 H 4.462377 0.000000 18 O 2.756708 2.629455 0.000000 19 H 0.990090 5.294803 3.745733 0.000000 20 C 1.411596 4.773587 2.408990 2.110597 0.000000 21 C 2.398602 3.983306 1.362088 3.312850 1.398984 22 C 3.683989 4.841579 2.324078 4.520946 2.430560 23 C 2.487266 6.139089 3.658666 2.749217 1.395788 24 C 4.201308 6.182002 3.595175 4.837987 2.792653 25 H 4.511136 4.661670 2.508248 5.414688 3.387434 26 C 3.735182 6.720005 4.098682 4.122924 2.407702 27 O 3.035378 7.209833 4.870687 2.826889 2.472127 28 H 5.275527 6.957547 4.457811 5.902174 3.866946 29 H 4.593299 7.791878 5.171718 4.820293 3.363173 30 C 2.972662 7.426311 5.407309 2.325718 3.073284 31 C 4.492530 8.950223 6.903339 3.781712 4.529703 32 H 2.763380 7.111089 5.271447 2.050125 3.109991 33 H 2.737649 7.117703 5.277032 2.013439 3.113345 34 N 5.180611 9.592305 7.811198 4.298078 5.548013 35 H 4.972542 9.375212 7.230797 4.348646 4.852648 36 H 4.987205 9.371271 7.228146 4.365727 4.851865 37 H 5.138444 9.443146 7.803564 4.223367 5.640178 38 H 5.124846 9.446390 7.805544 4.206542 5.640560 21 22 23 24 25 21 C 0.000000 22 C 1.375647 0.000000 23 C 2.396687 2.792558 0.000000 24 C 2.376794 1.384434 2.413548 0.000000 25 H 2.112556 1.073107 3.865100 2.158655 0.000000 26 C 2.737838 2.390953 1.393310 1.375788 3.377877 27 O 3.693491 4.137464 1.354886 3.577831 5.210527 28 H 3.354071 2.135917 3.382958 1.074333 2.497947 29 H 3.810598 3.373432 2.112258 2.141452 4.284287 30 C 4.458320 5.203447 2.476687 4.865084 6.261015 31 C 5.883459 6.474991 3.682620 5.905635 7.547261 32 H 4.462395 5.330270 2.816372 5.153778 6.348749 33 H 4.476883 5.357982 2.832041 5.187594 6.378453 34 N 6.942727 7.692854 4.929157 7.249235 8.754942 35 H 6.144383 6.608821 3.874545 5.921475 7.673418 36 H 6.135583 6.588689 3.864984 5.894535 7.651135 37 H 7.023793 7.853467 5.164147 7.508220 8.896346 38 H 7.030709 7.869029 5.170684 7.527844 8.914013 26 27 28 29 30 26 C 0.000000 27 O 2.287176 0.000000 28 H 2.125829 4.412976 0.000000 29 H 1.073103 2.424509 2.471083 0.000000 30 C 3.647465 1.403734 5.764760 3.818894 0.000000 31 C 4.567355 2.353214 6.667694 4.390579 1.525197 32 H 4.052182 2.057738 6.095798 4.346432 1.086522 33 H 4.082366 2.057604 6.134660 4.379523 1.086566 34 N 5.942824 3.672285 8.060513 5.829441 2.499010 35 H 4.572087 2.567451 6.598768 4.257386 2.135275 36 H 4.547736 2.569021 6.565572 4.226184 2.135407 37 H 6.250908 4.003386 8.359042 6.224739 2.750627 38 H 6.267374 4.002383 8.383300 6.244540 2.750356 31 32 33 34 35 31 C 0.000000 32 H 2.147847 0.000000 33 H 2.147060 1.773750 0.000000 34 N 1.447691 2.759822 2.757854 0.000000 35 H 1.083313 3.032994 2.471375 2.070004 0.000000 36 H 1.083314 2.471636 3.032578 2.070027 1.741765 37 H 2.047404 2.602403 3.104122 1.001244 2.923104 38 H 2.047485 3.105881 2.599920 1.001233 2.392140 36 37 38 36 H 0.000000 37 H 2.391838 0.000000 38 H 2.923181 1.620857 0.000000 Stoichiometry C14H16N4O4 Framework group C1[X(C14H16N4O4)] Deg. of freedom 108 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.676532 -0.508300 0.054654 2 6 0 5.389499 0.153847 -1.113162 3 8 0 5.027822 0.149218 1.239932 4 7 0 1.129031 -1.570461 -0.047637 5 6 0 1.273935 0.822656 -0.047133 6 6 0 2.599112 0.742009 -0.060361 7 7 0 3.226601 -0.476086 -0.105607 8 6 0 2.493642 -1.668575 -0.005299 9 1 0 4.925765 -1.552873 0.096645 10 1 0 6.459382 0.032292 -0.989912 11 1 0 5.090382 -0.300009 -2.050503 12 1 0 5.184738 1.217900 -1.154462 13 1 0 5.316053 -0.475512 1.889378 14 6 0 0.555128 -0.417341 -0.056542 15 8 0 3.066746 -2.715690 0.111746 16 7 0 -0.787398 -0.351689 -0.073054 17 1 0 3.217672 1.615781 -0.037224 18 8 0 0.619284 2.018756 -0.032135 19 1 0 -1.248662 -1.227762 -0.069780 20 6 0 -1.496927 0.867733 -0.026367 21 6 0 -0.742248 2.045489 -0.003835 22 6 0 -1.324089 3.291143 0.043181 23 6 0 -2.888081 0.978022 0.001038 24 6 0 -2.705224 3.383740 0.066596 25 1 0 -0.689610 4.156429 0.059812 26 6 0 -3.472580 2.242029 0.045297 27 8 0 -3.804069 -0.020181 -0.015487 28 1 0 -3.179929 4.346850 0.102178 29 1 0 -4.544572 2.287106 0.064021 30 6 0 -3.567011 -1.403751 -0.012792 31 6 0 -4.931123 -2.085905 -0.003314 32 1 0 -3.008262 -1.697776 0.871447 33 1 0 -3.019301 -1.702890 -0.902261 34 7 0 -4.875895 -3.532541 -0.001596 35 1 0 -5.489884 -1.757267 -0.871271 36 1 0 -5.479241 -1.754760 0.870460 37 1 0 -4.406582 -3.891633 0.806667 38 1 0 -4.415975 -3.894037 -0.814161 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4712847 0.1538767 0.1189936 Standard basis: 6-31G(d) (6D, 7F) There are 362 symmetry adapted cartesian basis functions of A symmetry. There are 362 symmetry adapted basis functions of A symmetry. 362 basis functions, 680 primitive gaussians, 362 cartesian basis functions 80 alpha electrons 80 beta electrons nuclear repulsion energy 1798.5585138921 Hartrees. NAtoms= 38 NActive= 38 NUniq= 38 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 362 RedAO= T EigKep= 3.10D-04 NBF= 362 NBsUse= 362 1.00D-06 EigRej= -1.00D+00 NBFU= 362 Initial guess from the checkpoint file: "gau.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999978 0.006356 -0.000312 0.001631 Ang= 0.75 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1056.68850494 A.U. after 14 cycles NFock= 14 Conv=0.27D-08 -V/T= 2.0014 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000499593 0.000174904 0.000350838 2 6 0.000367422 -0.001060853 -0.000612194 3 8 0.003156587 -0.001664223 0.004322941 4 7 -0.000574220 -0.000073986 -0.000061327 5 6 -0.000697108 0.001054926 -0.000074462 6 6 0.001111834 0.000832691 0.001207551 7 7 -0.003670016 0.000431416 -0.004365241 8 6 -0.000594626 -0.002576816 -0.000167822 9 1 0.000522429 -0.000897809 0.000200186 10 1 -0.000085179 0.000025970 0.000036509 11 1 -0.000112822 0.000198719 -0.000244219 12 1 -0.000102857 0.000345030 0.000003827 13 1 -0.001777595 0.002008065 -0.002071240 14 6 0.001212262 0.000252101 0.000585700 15 8 0.000879625 0.000870710 0.001369850 16 7 -0.000758886 0.000152921 0.000261385 17 1 0.000339486 0.000065001 -0.000353912 18 8 0.000175249 0.000008703 -0.000259354 19 1 0.000015889 -0.000231102 -0.000158213 20 6 -0.000277500 0.000579692 -0.000365563 21 6 -0.001497377 -0.000223705 0.000039481 22 6 0.001344041 0.000219441 0.000019563 23 6 0.000738270 -0.000261226 0.000001255 24 6 0.000053451 0.001359773 -0.000493609 25 1 -0.000113618 0.000066409 0.000007216 26 6 -0.000523485 -0.001379834 0.000338739 27 8 0.000202862 -0.000161466 0.000656591 28 1 0.000066796 -0.000106598 0.000034572 29 1 0.000141372 0.000038103 0.000001206 30 6 -0.000206666 -0.000022039 -0.000176678 31 6 0.000261867 0.000073046 -0.000040973 32 1 0.000145658 -0.000150396 0.000034772 33 1 -0.000031674 0.000139112 -0.000061879 34 7 -0.000023675 -0.000006440 -0.000018062 35 1 -0.000080304 -0.000050010 -0.000005434 36 1 -0.000066495 -0.000030152 0.000042127 37 1 -0.000015890 0.000027534 0.000079254 38 1 -0.000024699 -0.000027613 -0.000063382 ------------------------------------------------------------------- Cartesian Forces: Max 0.004365241 RMS 0.000974449 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002646718 RMS 0.000532903 Search for a local minimum. Step number 10 out of a maximum of 211 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 DE= -1.93D-03 DEPred=-1.29D-03 R= 1.49D+00 TightC=F SS= 1.41D+00 RLast= 5.97D-01 DXNew= 3.3842D+00 1.7919D+00 Trust test= 1.49D+00 RLast= 5.97D-01 DXMaxT set to 2.01D+00 ITU= 1 1 0 1 1 1 1 0 1 0 Eigenvalues --- 0.00006 0.00280 0.00312 0.00485 0.00862 Eigenvalues --- 0.01160 0.01242 0.01298 0.01368 0.01510 Eigenvalues --- 0.01652 0.01740 0.01757 0.01859 0.01913 Eigenvalues --- 0.01985 0.02091 0.02117 0.02145 0.02213 Eigenvalues --- 0.02307 0.02337 0.02538 0.02570 0.02699 Eigenvalues --- 0.03792 0.03984 0.05001 0.05390 0.05422 Eigenvalues --- 0.05519 0.05666 0.05964 0.06280 0.08124 Eigenvalues --- 0.09676 0.10194 0.11157 0.13039 0.13571 Eigenvalues --- 0.15706 0.15896 0.15966 0.16000 0.16000 Eigenvalues --- 0.16000 0.16019 0.16039 0.16086 0.16256 Eigenvalues --- 0.16573 0.18011 0.20948 0.21504 0.22118 Eigenvalues --- 0.22406 0.23122 0.23415 0.23585 0.23772 Eigenvalues --- 0.24887 0.24916 0.24966 0.25112 0.25464 Eigenvalues --- 0.26656 0.27764 0.29084 0.31590 0.32314 Eigenvalues --- 0.33519 0.33611 0.33676 0.33686 0.33774 Eigenvalues --- 0.33848 0.33889 0.34904 0.35391 0.36211 Eigenvalues --- 0.36554 0.36780 0.37627 0.38548 0.38713 Eigenvalues --- 0.38955 0.39073 0.39341 0.39883 0.40954 Eigenvalues --- 0.42757 0.42870 0.43270 0.44347 0.45015 Eigenvalues --- 0.46043 0.46656 0.49164 0.51458 0.53868 Eigenvalues --- 0.55189 0.56811 0.57589 0.58124 0.67318 Eigenvalues --- 0.70087 0.85327 1.52248 Eigenvalue 1 is 5.68D-05 Eigenvector: D10 D12 D11 D16 D18 1 0.47997 0.46290 0.44585 0.24609 0.21855 D14 D15 D17 D13 D9 1 0.21580 0.19773 0.17018 0.16743 0.10987 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 RFO step: Lambda=-3.39152681D-03. DidBck=F Rises=F En-DIIS coefs: 1.00000 0.00000 Iteration 1 RMS(Cart)= 0.08597976 RMS(Int)= 0.03190460 Iteration 2 RMS(Cart)= 0.02464985 RMS(Int)= 0.00748208 Iteration 3 RMS(Cart)= 0.00698313 RMS(Int)= 0.00047236 Iteration 4 RMS(Cart)= 0.00021242 RMS(Int)= 0.00042196 Iteration 5 RMS(Cart)= 0.00000014 RMS(Int)= 0.00042196 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87248 -0.00062 0.00000 -0.00731 -0.00731 2.86517 R2 2.64603 -0.00183 0.00000 -0.01010 -0.01010 2.63594 R3 2.75733 0.00265 0.00000 0.00912 0.00912 2.76645 R4 2.03092 -0.00004 0.00000 0.00473 0.00473 2.03565 R5 2.04808 -0.00008 0.00000 -0.00109 -0.00109 2.04699 R6 2.04760 -0.00001 0.00000 0.00085 0.00085 2.04845 R7 2.04915 -0.00009 0.00000 0.00339 0.00339 2.05254 R8 1.78791 0.00034 0.00000 0.00354 0.00354 1.79145 R9 2.58664 0.00013 0.00000 0.00459 0.00458 2.59122 R10 2.43410 -0.00080 0.00000 -0.00289 -0.00323 2.43087 R11 2.50898 0.00097 0.00000 -0.00228 -0.00226 2.50672 R12 2.70855 -0.00037 0.00000 0.00618 0.00583 2.71439 R13 2.57686 -0.00001 0.00000 -0.00286 -0.00287 2.57400 R14 2.59075 -0.00113 0.00000 0.00166 0.00202 2.59277 R15 2.02353 -0.00023 0.00000 0.00243 0.00243 2.02597 R16 2.65190 -0.00162 0.00000 -0.01240 -0.01208 2.63982 R17 2.26657 0.00074 0.00000 0.00302 0.00302 2.26958 R18 2.54023 0.00036 0.00000 0.00444 0.00444 2.54467 R19 1.87100 -0.00014 0.00000 0.00105 0.00105 1.87205 R20 2.66753 -0.00029 0.00000 0.00189 0.00190 2.66943 R21 2.57397 0.00010 0.00000 -0.00085 -0.00085 2.57312 R22 2.64370 -0.00012 0.00000 0.00556 0.00557 2.64926 R23 2.63766 -0.00102 0.00000 -0.00832 -0.00832 2.62933 R24 2.59960 -0.00119 0.00000 -0.00921 -0.00921 2.59038 R25 2.61620 0.00012 0.00000 0.00593 0.00593 2.62213 R26 2.02788 -0.00004 0.00000 0.00011 0.00011 2.02799 R27 2.63297 0.00020 0.00000 0.00628 0.00628 2.63926 R28 2.56036 -0.00035 0.00000 0.00289 0.00289 2.56325 R29 2.59986 -0.00127 0.00000 -0.01007 -0.01007 2.58979 R30 2.03020 -0.00002 0.00000 -0.00011 -0.00011 2.03009 R31 2.02787 -0.00008 0.00000 0.00032 0.00032 2.02819 R32 2.65267 -0.00001 0.00000 -0.00125 -0.00125 2.65142 R33 2.88220 -0.00003 0.00000 -0.00141 -0.00141 2.88080 R34 2.05323 0.00012 0.00000 0.00052 0.00052 2.05374 R35 2.05331 -0.00005 0.00000 -0.00038 -0.00038 2.05293 R36 2.73574 -0.00005 0.00000 0.00059 0.00059 2.73633 R37 2.04716 0.00002 0.00000 0.00054 0.00054 2.04770 R38 2.04717 0.00001 0.00000 0.00059 0.00059 2.04776 R39 1.89208 -0.00008 0.00000 0.00144 0.00144 1.89352 R40 1.89206 -0.00007 0.00000 0.00141 0.00141 1.89346 A1 1.90510 -0.00104 0.00000 -0.02103 -0.02117 1.88393 A2 1.95206 0.00082 0.00000 -0.02690 -0.02703 1.92503 A3 1.92265 0.00001 0.00000 0.01803 0.01814 1.94078 A4 1.90912 0.00064 0.00000 0.00855 0.00793 1.91705 A5 1.94460 0.00000 0.00000 0.02162 0.02164 1.96624 A6 1.82988 -0.00036 0.00000 0.00097 0.00102 1.83090 A7 1.90371 0.00024 0.00000 -0.00380 -0.00379 1.89991 A8 1.93122 -0.00051 0.00000 -0.00236 -0.00241 1.92881 A9 1.94781 -0.00006 0.00000 -0.01013 -0.01018 1.93763 A10 1.90065 0.00017 0.00000 0.00917 0.00917 1.90982 A11 1.87632 0.00009 0.00000 0.01660 0.01661 1.89293 A12 1.90281 0.00010 0.00000 -0.00844 -0.00854 1.89427 A13 1.92562 -0.00034 0.00000 -0.00045 -0.00045 1.92517 A14 2.10433 -0.00010 0.00000 -0.00068 -0.00076 2.10356 A15 2.03525 -0.00016 0.00000 0.00011 0.00011 2.03536 A16 2.13242 0.00009 0.00000 0.00221 0.00222 2.13464 A17 2.11549 0.00007 0.00000 -0.00229 -0.00232 2.11318 A18 2.10729 -0.00010 0.00000 -0.00955 -0.00896 2.09833 A19 2.12561 0.00036 0.00000 0.01443 0.01401 2.13962 A20 2.05029 -0.00026 0.00000 -0.00486 -0.00525 2.04504 A21 2.06100 0.00228 0.00000 -0.01104 -0.01451 2.04649 A22 2.08564 -0.00218 0.00000 0.02273 0.01953 2.10517 A23 2.11016 0.00011 0.00000 0.01820 0.01636 2.12652 A24 2.04607 0.00040 0.00000 -0.00522 -0.00478 2.04129 A25 2.14356 -0.00019 0.00000 0.00124 0.00085 2.14441 A26 2.09355 -0.00021 0.00000 0.00399 0.00359 2.09714 A27 2.15436 -0.00015 0.00000 0.00348 0.00312 2.15747 A28 2.08150 0.00034 0.00000 -0.00001 0.00017 2.08167 A29 2.04732 -0.00020 0.00000 -0.00347 -0.00331 2.04402 A30 2.00648 -0.00012 0.00000 -0.00307 -0.00320 2.00329 A31 2.14574 0.00013 0.00000 0.00460 0.00446 2.15020 A32 2.12951 -0.00001 0.00000 -0.00305 -0.00319 2.12633 A33 2.09132 0.00013 0.00000 0.00633 0.00630 2.09762 A34 2.04501 0.00008 0.00000 -0.00361 -0.00362 2.04139 A35 2.17716 0.00003 0.00000 0.00550 0.00549 2.18265 A36 2.06102 -0.00011 0.00000 -0.00187 -0.00188 2.05914 A37 2.12042 -0.00021 0.00000 -0.00158 -0.00159 2.11883 A38 2.02781 0.00006 0.00000 0.00116 0.00116 2.02897 A39 2.13495 0.00014 0.00000 0.00044 0.00044 2.13539 A40 2.07498 -0.00002 0.00000 0.00104 0.00104 2.07602 A41 2.07213 0.00013 0.00000 0.00225 0.00226 2.07439 A42 2.13607 -0.00011 0.00000 -0.00330 -0.00330 2.13278 A43 2.08336 0.00002 0.00000 0.00162 0.00162 2.08498 A44 2.23365 -0.00008 0.00000 0.00871 0.00871 2.24236 A45 1.96616 0.00005 0.00000 -0.01034 -0.01034 1.95582 A46 2.09516 -0.00002 0.00000 -0.00092 -0.00092 2.09424 A47 2.09593 -0.00012 0.00000 -0.00283 -0.00283 2.09310 A48 2.09210 0.00014 0.00000 0.00374 0.00374 2.09584 A49 2.11689 -0.00001 0.00000 -0.00030 -0.00030 2.11660 A50 2.04624 -0.00012 0.00000 -0.00483 -0.00484 2.04140 A51 2.12005 0.00013 0.00000 0.00513 0.00513 2.12518 A52 2.22934 0.00027 0.00000 0.01028 0.01028 2.23962 A53 1.86482 -0.00010 0.00000 -0.00364 -0.00364 1.86118 A54 1.93385 -0.00000 0.00000 0.00026 0.00025 1.93411 A55 1.93361 0.00009 0.00000 0.00059 0.00059 1.93420 A56 1.91118 0.00010 0.00000 0.00041 0.00041 1.91159 A57 1.91006 -0.00005 0.00000 0.00035 0.00035 1.91040 A58 1.90973 -0.00004 0.00000 0.00191 0.00191 1.91164 A59 1.99634 0.00011 0.00000 -0.00136 -0.00136 1.99498 A60 1.89721 -0.00006 0.00000 0.00039 0.00039 1.89760 A61 1.89739 -0.00006 0.00000 0.00100 0.00099 1.89839 A62 1.90051 0.00001 0.00000 -0.00039 -0.00039 1.90012 A63 1.90054 0.00001 0.00000 -0.00020 -0.00020 1.90034 A64 1.86767 -0.00002 0.00000 0.00071 0.00071 1.86837 A65 1.95759 0.00001 0.00000 -0.00154 -0.00155 1.95605 A66 1.95773 0.00000 0.00000 -0.00165 -0.00165 1.95608 A67 1.88635 -0.00002 0.00000 -0.00090 -0.00090 1.88544 D1 1.10812 -0.00043 0.00000 -0.04130 -0.04149 1.06663 D2 -3.08461 -0.00038 0.00000 -0.03385 -0.03407 -3.11868 D3 -0.96244 -0.00065 0.00000 -0.05321 -0.05338 -1.01582 D4 -3.06001 0.00020 0.00000 -0.06227 -0.06205 -3.12206 D5 -0.96956 0.00024 0.00000 -0.05483 -0.05463 -1.02419 D6 1.15261 -0.00003 0.00000 -0.07419 -0.07394 1.07867 D7 -1.03228 0.00025 0.00000 -0.06607 -0.06611 -1.09839 D8 1.05817 0.00030 0.00000 -0.05863 -0.05869 0.99948 D9 -3.10284 0.00003 0.00000 -0.07799 -0.07800 3.10234 D10 -2.25245 -0.00140 0.00000 -0.47748 -0.47749 -2.72994 D11 1.88977 -0.00215 0.00000 -0.43617 -0.43603 1.45374 D12 -0.12525 -0.00209 0.00000 -0.45496 -0.45508 -0.58033 D13 -1.16643 0.00032 0.00000 -0.04374 -0.04386 -1.21028 D14 2.21758 -0.00065 0.00000 -0.18116 -0.18092 2.03666 D15 0.94629 -0.00002 0.00000 -0.08196 -0.08218 0.86412 D16 -1.95289 -0.00099 0.00000 -0.21938 -0.21924 -2.17212 D17 3.03346 0.00010 0.00000 -0.05173 -0.05194 2.98152 D18 0.13428 -0.00087 0.00000 -0.18915 -0.18899 -0.05472 D19 -0.10675 -0.00001 0.00000 0.03896 0.03888 -0.06787 D20 3.03498 0.00154 0.00000 0.01035 0.01072 3.04570 D21 0.01941 0.00000 0.00000 -0.01564 -0.01579 0.00363 D22 -3.11995 -0.00002 0.00000 -0.01091 -0.01092 -3.13087 D23 0.02015 -0.00005 0.00000 -0.02361 -0.02315 -0.00300 D24 -3.12233 -0.00002 0.00000 -0.00105 -0.00040 -3.12272 D25 -3.11584 -0.00006 0.00000 -0.02873 -0.02850 3.13885 D26 0.02487 -0.00002 0.00000 -0.00617 -0.00575 0.01913 D27 0.02705 -0.00000 0.00000 0.00697 0.00698 0.03404 D28 -3.11672 0.00002 0.00000 0.00234 0.00222 -3.11450 D29 -3.12009 0.00000 0.00000 0.01206 0.01228 -3.10781 D30 0.01932 0.00002 0.00000 0.00742 0.00751 0.02683 D31 -3.12880 -0.00006 0.00000 -0.00352 -0.00343 -3.13223 D32 0.01866 -0.00007 0.00000 -0.00888 -0.00902 0.00964 D33 -3.00696 -0.00059 0.00000 -0.09243 -0.09153 -3.09850 D34 -0.11134 0.00007 0.00000 0.04758 0.04771 -0.06363 D35 0.13547 -0.00063 0.00000 -0.11405 -0.11309 0.02238 D36 3.03110 0.00003 0.00000 0.02596 0.02615 3.05725 D37 3.04556 0.00128 0.00000 0.08328 0.08480 3.13036 D38 -0.09616 -0.00022 0.00000 0.11104 0.11215 0.01599 D39 0.15336 -0.00001 0.00000 -0.05399 -0.05433 0.09903 D40 -2.98836 -0.00152 0.00000 -0.02624 -0.02698 -3.01534 D41 0.00832 0.00010 0.00000 0.01926 0.01915 0.02747 D42 3.09316 0.00004 0.00000 -0.01075 -0.01090 3.08226 D43 -3.13118 0.00008 0.00000 0.02369 0.02369 -3.10749 D44 -0.04634 0.00002 0.00000 -0.00632 -0.00636 -0.05270 D45 0.03497 -0.00003 0.00000 0.00645 0.00642 0.04139 D46 -3.10454 -0.00006 0.00000 0.00047 0.00047 -3.10407 D47 3.11587 -0.00009 0.00000 -0.02561 -0.02567 3.09020 D48 -0.02364 -0.00012 0.00000 -0.03159 -0.03162 -0.05526 D49 -0.03086 0.00006 0.00000 0.00903 0.00910 -0.02176 D50 3.11448 0.00008 0.00000 0.00430 0.00437 3.11885 D51 0.00533 -0.00001 0.00000 -0.00762 -0.00757 -0.00225 D52 -3.14025 -0.00003 0.00000 -0.00260 -0.00255 3.14039 D53 -3.13821 0.00001 0.00000 -0.00205 -0.00205 -3.14026 D54 -0.00060 -0.00001 0.00000 0.00298 0.00297 0.00238 D55 -3.14036 -0.00001 0.00000 0.00239 0.00237 -3.13799 D56 -0.00417 0.00002 0.00000 -0.00077 -0.00080 -0.00497 D57 0.00333 -0.00004 0.00000 -0.00364 -0.00363 -0.00029 D58 3.13952 -0.00000 0.00000 -0.00680 -0.00680 3.13273 D59 3.13570 0.00002 0.00000 0.00364 0.00364 3.13934 D60 -0.00529 0.00001 0.00000 0.00265 0.00266 -0.00264 D61 -0.00211 0.00004 0.00000 -0.00113 -0.00114 -0.00324 D62 3.14008 0.00003 0.00000 -0.00212 -0.00212 3.13796 D63 0.00204 -0.00002 0.00000 -0.00004 -0.00003 0.00201 D64 -3.14037 -0.00002 0.00000 -0.00037 -0.00037 -3.14073 D65 -3.14018 -0.00001 0.00000 0.00099 0.00099 -3.13918 D66 0.00060 -0.00001 0.00000 0.00065 0.00065 0.00126 D67 -0.00346 0.00006 0.00000 0.00261 0.00261 -0.00085 D68 3.14021 0.00002 0.00000 0.00053 0.00054 3.14075 D69 -3.14044 0.00003 0.00000 0.00526 0.00524 -3.13520 D70 0.00323 -0.00001 0.00000 0.00318 0.00317 0.00640 D71 0.04631 0.00005 0.00000 0.03201 0.03201 0.07832 D72 -3.10039 0.00008 0.00000 0.02906 0.02906 -3.07133 D73 0.00073 -0.00003 0.00000 -0.00073 -0.00073 -0.00000 D74 3.14015 0.00001 0.00000 0.00143 0.00143 3.14158 D75 -3.14005 -0.00003 0.00000 -0.00039 -0.00039 -3.14044 D76 -0.00063 0.00001 0.00000 0.00176 0.00177 0.00114 D77 3.11877 -0.00016 0.00000 -0.01770 -0.01770 3.10107 D78 1.03798 -0.00022 0.00000 -0.01615 -0.01615 1.02183 D79 -1.08511 -0.00024 0.00000 -0.01915 -0.01915 -1.10426 D80 3.13995 0.00001 0.00000 -0.00135 -0.00135 3.13861 D81 1.01206 -0.00004 0.00000 -0.00021 -0.00021 1.01185 D82 -1.01516 0.00005 0.00000 -0.00180 -0.00180 -1.01696 D83 -1.04782 0.00000 0.00000 -0.00294 -0.00294 -1.05075 D84 3.10747 -0.00005 0.00000 -0.00180 -0.00180 3.10568 D85 1.08025 0.00004 0.00000 -0.00339 -0.00339 1.07686 D86 1.04545 -0.00001 0.00000 -0.00013 -0.00013 1.04532 D87 -1.08244 -0.00006 0.00000 0.00101 0.00101 -1.08144 D88 -3.10967 0.00003 0.00000 -0.00058 -0.00058 -3.11025 D89 1.06387 -0.00002 0.00000 -0.00212 -0.00212 1.06175 D90 -1.06296 0.00000 0.00000 0.00139 0.00139 -1.06156 D91 -3.09322 -0.00001 0.00000 -0.00284 -0.00284 -3.09606 D92 1.06314 0.00001 0.00000 0.00068 0.00068 1.06381 D93 -1.06248 -0.00002 0.00000 -0.00232 -0.00232 -1.06480 D94 3.09388 0.00000 0.00000 0.00119 0.00119 3.09507 Item Value Threshold Converged? Maximum Force 0.002647 0.000450 NO RMS Force 0.000533 0.000300 NO Maximum Displacement 0.678251 0.001800 NO RMS Displacement 0.098217 0.001200 NO Predicted change in Energy=-3.153262D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 6.960890 -5.194177 2.213327 2 6 0 7.023950 -5.472135 3.702480 3 8 0 6.690737 -6.398019 1.562584 4 7 0 5.165140 -2.131486 1.119647 5 6 0 3.602183 -3.824086 1.794923 6 6 0 4.606869 -4.638921 2.088599 7 7 0 5.904006 -4.223944 1.922167 8 6 0 6.214284 -2.976694 1.374891 9 1 0 7.867838 -4.728717 1.865205 10 1 0 7.824752 -6.176082 3.893633 11 1 0 7.209894 -4.556588 4.252239 12 1 0 6.093344 -5.905188 4.057687 13 1 0 6.991448 -6.361092 0.664307 14 6 0 3.953205 -2.518334 1.310140 15 8 0 7.354244 -2.695275 1.122459 16 7 0 2.941600 -1.671789 1.039410 17 1 0 4.454466 -5.639840 2.441195 18 8 0 2.299153 -4.193024 1.940916 19 1 0 3.221223 -0.792496 0.678802 20 6 0 1.580380 -2.032303 1.151450 21 6 0 1.301408 -3.325312 1.615896 22 6 0 0.020657 -3.789564 1.768078 23 6 0 0.506159 -1.204062 0.841587 24 6 0 -1.039403 -2.950537 1.455569 25 1 0 -0.128350 -4.790654 2.124866 26 6 0 -0.796944 -1.680748 1.000590 27 8 0 0.529264 0.074685 0.389783 28 1 0 -2.049529 -3.297931 1.569719 29 1 0 -1.595074 -1.008153 0.750559 30 6 0 1.642491 0.853990 0.040471 31 6 0 1.101565 2.189850 -0.456347 32 1 0 2.214913 0.377008 -0.750695 33 1 0 2.282819 1.020738 0.902074 34 7 0 2.122985 3.132953 -0.861286 35 1 0 0.503510 2.636735 0.329025 36 1 0 0.439932 2.007920 -1.295029 37 1 0 2.679767 2.783387 -1.617469 38 1 0 2.738223 3.368886 -0.106452 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.516184 0.000000 3 O 1.394878 2.355302 0.000000 4 N 3.714961 4.613690 4.552685 0.000000 5 C 3.651455 4.250097 4.027192 2.400776 0.000000 6 C 2.421835 3.023431 2.777341 2.745499 1.326497 7 N 1.463943 2.445765 2.339839 2.359734 2.339758 8 C 2.485484 3.507201 3.459437 1.371214 2.778052 9 H 1.077217 2.154159 2.064877 3.821785 4.361091 10 H 2.129277 1.083219 2.601737 5.579183 5.269398 11 H 2.150740 1.083991 3.300702 4.458169 4.426120 12 H 2.158665 1.086155 2.612527 4.871803 3.956888 13 H 1.939610 3.165722 0.947994 4.629503 4.381986 14 C 4.125779 4.886482 4.754973 1.286361 1.436391 15 O 2.754856 3.804807 3.787382 2.260540 3.975473 16 N 5.471745 6.180627 6.055327 2.271979 2.374774 17 H 2.555915 2.867265 2.519464 3.815769 2.107372 18 O 4.775805 5.202205 4.928605 3.624679 1.362100 19 H 5.976176 6.745545 6.651352 2.401260 3.252906 20 C 6.330475 6.926229 6.733814 3.586273 2.777090 21 C 5.989935 6.458341 6.203970 4.074299 2.361016 22 C 7.094930 7.457819 7.164931 5.443840 3.581793 23 C 7.711436 8.299563 8.108392 4.758522 4.166382 24 C 8.343429 8.742123 8.464730 6.267379 4.735248 25 H 7.101266 7.355859 7.028494 6.008550 3.867815 26 C 8.602262 9.101715 8.867573 5.980283 4.957538 27 O 8.511877 9.160902 9.013052 5.185677 5.159232 28 H 9.230257 9.570990 9.273772 7.322200 5.680617 29 H 9.636754 10.145371 9.917898 6.862842 6.002638 30 C 8.341882 9.076908 8.966228 4.742019 5.366832 31 C 9.797077 10.539284 10.443487 6.137617 6.891208 32 H 7.896064 8.784650 8.443059 4.300530 5.104300 33 H 7.888530 8.513400 8.654707 4.276871 5.100022 34 N 10.109385 10.903896 10.843382 6.394773 7.592356 35 H 10.323350 10.938469 11.019539 6.715044 7.313881 36 H 10.329649 11.147897 10.858099 6.730002 7.318465 37 H 9.830796 10.739061 10.511843 6.150192 7.493596 38 H 9.825393 10.537508 10.667731 6.135743 7.490027 6 7 8 9 10 6 C 0.000000 7 N 1.372032 0.000000 8 C 2.419952 1.396932 0.000000 9 H 3.269846 2.028466 2.458503 0.000000 10 H 3.996971 3.374430 4.378784 2.492237 0.000000 11 H 3.385831 2.691696 3.430224 2.482026 1.769014 12 H 2.773147 2.724495 3.973424 3.056124 1.760134 13 H 3.268134 2.707793 3.544441 2.207909 3.340235 14 C 2.351630 2.662576 2.307979 4.529707 5.919664 15 O 3.501323 2.253786 1.201011 2.224935 4.474014 16 N 3.560589 4.008567 3.539178 5.856156 7.230519 17 H 1.072096 2.091726 3.365459 3.579528 3.708902 18 O 2.355034 3.605035 4.138610 5.594904 6.186911 19 H 4.324642 4.529693 3.770103 6.204226 7.778857 20 C 4.102723 4.908262 4.734434 6.878388 7.980140 21 C 3.588188 4.699496 4.931123 6.719354 7.474556 22 C 4.675198 5.901376 6.259104 7.903778 8.433110 23 C 5.492642 6.278861 6.000777 8.225892 9.359368 24 C 5.927204 7.074618 7.254183 9.092231 9.742768 25 H 4.737787 6.062307 6.639422 8.000643 8.264367 26 C 6.255857 7.226333 7.139811 9.225841 10.144524 27 O 6.459948 7.050835 6.526929 8.894055 10.226104 28 H 6.809928 8.015014 8.272350 10.024402 10.544465 29 H 7.310056 8.243190 8.077810 10.228966 11.194620 30 C 6.569203 6.891060 6.111964 8.558692 10.123690 31 C 8.086781 8.358082 7.495766 9.951815 11.580690 32 H 6.240400 6.474748 5.635636 8.054000 9.797094 33 H 6.232238 6.454477 5.626671 8.073183 9.563297 34 N 8.676032 8.727409 7.685506 10.111526 11.907037 35 H 8.536324 8.875381 8.075727 10.528203 11.998865 36 H 8.543582 8.890590 8.081954 10.513950 12.183417 37 H 8.517002 8.486898 7.390911 9.771224 11.709620 38 H 8.510879 8.472813 7.385375 9.786295 11.531690 11 12 13 14 15 11 H 0.000000 12 H 1.761606 0.000000 13 H 4.022090 3.539698 0.000000 14 C 4.839054 4.857981 4.941134 0.000000 15 O 3.644289 4.528683 3.712107 3.410806 0.000000 16 N 6.071463 6.079897 6.207377 1.346580 4.530546 17 H 3.470691 2.317191 3.180222 3.357730 4.338000 18 O 5.439647 4.669915 5.324273 2.436873 5.335454 19 H 6.545787 6.767980 6.724884 1.978106 4.571571 20 C 6.904949 6.619085 6.946609 2.427284 5.811874 21 C 6.586088 5.964960 6.519052 2.788679 6.105510 22 C 7.644901 6.826104 7.511524 4.158205 7.442835 23 C 8.234806 7.978754 8.287663 3.718734 7.014191 24 C 8.857294 8.147211 8.760853 5.013390 8.404132 25 H 7.643973 6.609648 7.435794 4.741973 7.834835 26 C 9.107861 8.641053 9.092731 4.833352 8.214986 27 O 8.999893 8.953847 9.124386 4.392514 7.402017 28 H 9.721988 8.904726 9.588639 6.058711 9.433673 29 H 10.118330 9.696897 10.118782 5.777299 9.114548 30 C 8.832288 9.035186 9.003217 4.280657 6.811175 31 C 10.246799 10.527298 10.443429 5.780945 8.090307 32 H 8.620878 8.810717 8.379708 3.956224 6.273783 33 H 8.161264 8.511547 8.758945 3.934684 6.290999 34 N 10.542951 11.029417 10.778045 6.324701 8.078958 35 H 10.588252 10.868008 11.098047 6.279946 8.717364 36 H 10.940627 11.100896 10.807484 6.294201 8.704711 37 H 10.433156 10.924799 10.364294 6.188763 7.705432 38 H 10.089953 10.705388 10.646900 6.175943 7.719581 16 17 18 19 20 16 N 0.000000 17 H 4.472046 0.000000 18 O 2.753557 2.643658 0.000000 19 H 0.990648 5.303175 3.742557 0.000000 20 C 1.412602 4.789377 2.410104 2.110187 0.000000 21 C 2.399314 3.997491 1.361638 3.313457 1.401930 22 C 3.680739 4.851316 2.320388 4.518027 2.429183 23 C 2.487826 6.150122 3.654756 2.750902 1.391384 24 C 4.201996 6.195676 3.595176 4.838744 2.792652 25 H 4.508895 4.671550 2.506745 5.412579 3.387594 26 C 3.738757 6.732538 4.096530 4.127737 2.407908 27 O 3.048205 7.229890 4.873588 2.842918 2.474749 28 H 5.276073 6.967493 4.455336 5.903540 3.866912 29 H 4.594046 7.804339 5.169657 4.821657 3.360522 30 C 3.010834 7.472650 5.432793 2.368708 3.093351 31 C 4.531587 8.996763 6.922584 3.830914 4.543221 32 H 2.816047 7.169813 5.304437 2.103298 3.134577 33 H 2.775347 7.172743 5.316274 2.053842 3.142717 34 N 5.231474 9.659404 7.845591 4.357424 5.570045 35 H 5.001231 9.411324 7.243489 4.389526 4.861682 36 H 5.024759 9.410849 7.237385 4.412926 4.858939 37 H 5.193858 9.516989 7.840745 4.284037 5.662724 38 H 5.173274 9.518043 7.846463 4.262278 5.665313 21 22 23 24 25 21 C 0.000000 22 C 1.370771 0.000000 23 C 2.394092 2.789071 0.000000 24 C 2.376038 1.387572 2.411620 0.000000 25 H 2.109617 1.073165 3.861742 2.159632 0.000000 26 C 2.736105 2.388434 1.396635 1.370458 3.373801 27 O 3.695882 4.134102 1.356413 3.570516 5.207159 28 H 3.351367 2.136988 3.383195 1.074276 2.495464 29 H 3.808890 3.373749 2.112308 2.139782 4.283377 30 C 4.479382 5.213211 2.483669 4.865129 6.272367 31 C 5.895010 6.470690 3.682090 5.887508 7.543395 32 H 4.488030 5.340347 2.820458 5.150799 6.361169 33 H 4.512301 5.385754 2.847791 5.207162 6.409464 34 N 6.965674 7.697700 4.931897 7.237221 8.761802 35 H 6.151316 6.603131 3.874848 5.904853 7.667490 36 H 6.136691 6.570330 3.858282 5.860078 7.631463 37 H 7.047746 7.857257 5.164424 7.493575 8.902623 38 H 7.059972 7.883048 5.176171 7.526319 8.931636 26 27 28 29 30 26 C 0.000000 27 O 2.283300 0.000000 28 H 2.123243 4.406469 0.000000 29 H 1.073271 2.411537 2.473993 0.000000 30 C 3.646583 1.403071 5.762644 3.801792 0.000000 31 C 4.550664 2.348912 6.644554 4.353816 1.524452 32 H 4.046312 2.057548 6.088922 4.323012 1.086795 33 H 4.097887 2.057283 6.153527 4.379202 1.086363 34 N 5.929949 3.668531 8.042135 5.794028 2.497542 35 H 4.558820 2.562899 6.578571 4.226932 2.135117 36 H 4.517300 2.565924 6.523515 4.174011 2.135711 37 H 6.234602 3.998848 8.337077 6.185272 2.747232 38 H 6.262728 3.997188 8.377266 6.218553 2.747166 31 32 33 34 35 31 C 0.000000 32 H 2.147693 0.000000 33 H 2.146507 1.775006 0.000000 34 N 1.448004 2.759695 2.756164 0.000000 35 H 1.083598 3.033326 2.470987 2.070211 0.000000 36 H 1.083625 2.471180 3.032824 2.070387 1.742699 37 H 2.047244 2.599625 3.100419 1.002005 2.923429 38 H 2.047242 3.104874 2.595827 1.001977 2.391574 36 37 38 36 H 0.000000 37 H 2.392108 0.000000 38 H 2.923540 1.621542 0.000000 Stoichiometry C14H16N4O4 Framework group C1[X(C14H16N4O4)] Deg. of freedom 108 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.695939 -0.516001 0.054197 2 6 0 5.284001 0.014847 -1.238551 3 8 0 5.134241 0.303789 1.094158 4 7 0 1.138864 -1.586275 0.002571 5 6 0 1.294122 0.809450 -0.008594 6 6 0 2.618022 0.726695 -0.002845 7 7 0 3.233443 -0.499558 -0.008768 8 6 0 2.505164 -1.689942 0.054593 9 1 0 4.955169 -1.550766 0.204060 10 1 0 6.364547 -0.026094 -1.174445 11 1 0 4.949995 -0.580623 -2.080508 12 1 0 4.988321 1.046425 -1.406341 13 1 0 5.107510 -0.166109 1.917063 14 6 0 0.571774 -0.431988 -0.024898 15 8 0 3.074884 -2.739966 0.178262 16 7 0 -0.772305 -0.359499 -0.063317 17 1 0 3.250578 1.591806 0.026204 18 8 0 0.639354 2.003820 0.000069 19 1 0 -1.236077 -1.234645 -0.042836 20 6 0 -1.482439 0.861038 -0.025335 21 6 0 -0.721839 2.038320 0.004677 22 6 0 -1.296689 3.282192 0.041310 23 6 0 -2.868785 0.979222 -0.020021 24 6 0 -2.680617 3.382607 0.045104 25 1 0 -0.660576 4.146142 0.066469 26 6 0 -3.449819 2.248777 0.014906 27 8 0 -3.799982 -0.006458 -0.054105 28 1 0 -3.147722 4.349621 0.072797 29 1 0 -4.522164 2.293306 0.016956 30 6 0 -3.599238 -1.394603 -0.017169 31 6 0 -4.982202 -2.035946 -0.023715 32 1 0 -3.068792 -1.684226 0.886085 33 1 0 -3.041833 -1.727483 -0.888188 34 7 0 -4.967975 -3.483539 0.007739 35 1 0 -5.512656 -1.709892 -0.910559 36 1 0 -5.539339 -1.672069 0.831525 37 1 0 -4.523768 -3.837893 0.833044 38 1 0 -4.499735 -3.872895 -0.787943 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4742974 0.1529103 0.1185717 Standard basis: 6-31G(d) (6D, 7F) There are 362 symmetry adapted cartesian basis functions of A symmetry. There are 362 symmetry adapted basis functions of A symmetry. 362 basis functions, 680 primitive gaussians, 362 cartesian basis functions 80 alpha electrons 80 beta electrons nuclear repulsion energy 1798.1494160974 Hartrees. NAtoms= 38 NActive= 38 NUniq= 38 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 362 RedAO= T EigKep= 3.08D-04 NBF= 362 NBsUse= 362 1.00D-06 EigRej= -1.00D+00 NBFU= 362 Initial guess from the checkpoint file: "gau.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999973 0.006726 -0.001060 0.002710 Ang= 0.84 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1056.69089971 A.U. after 14 cycles NFock= 14 Conv=0.48D-08 -V/T= 2.0014 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003006210 0.003753365 0.001495552 2 6 0.002734747 -0.002378947 0.000341979 3 8 0.004807593 -0.000144729 0.001632827 4 7 0.001620297 0.000229099 0.001081952 5 6 -0.001743839 0.003822805 -0.000685248 6 6 0.002072230 0.001877788 -0.000597714 7 7 -0.004442324 -0.002568031 -0.002214376 8 6 -0.000592448 -0.002024103 -0.005644710 9 1 0.000363971 -0.003282535 0.000296280 10 1 -0.000367952 -0.000088092 0.001964374 11 1 0.000596454 -0.000321377 -0.000855303 12 1 0.001935376 -0.000358466 -0.000285144 13 1 -0.001410236 0.001569058 -0.000420364 14 6 -0.002021317 -0.001036034 0.000289862 15 8 -0.001082779 0.000590861 0.003810990 16 7 -0.000848437 0.000890025 -0.000533026 17 1 -0.000066919 0.001494637 -0.000878395 18 8 -0.000140628 -0.000892102 0.000728593 19 1 -0.000310978 0.000372863 -0.000049748 20 6 0.002329777 -0.001125844 0.000634901 21 6 0.000880800 0.001281944 -0.001021939 22 6 -0.002081925 -0.000514750 0.000248654 23 6 -0.002032130 0.002311163 -0.001065027 24 6 0.000065015 -0.002113301 0.000793435 25 1 0.000069806 0.000083194 0.000051199 26 6 0.001012990 0.001413418 -0.000627395 27 8 0.000115750 -0.001305022 0.001383831 28 1 -0.000061504 0.000055939 -0.000014560 29 1 0.000027512 -0.000353352 0.000116078 30 6 0.000098166 -0.001285461 -0.000063644 31 6 0.000577477 0.000789266 -0.000299017 32 1 0.000535125 -0.000406073 0.000393513 33 1 0.000418025 -0.000240189 -0.000042428 34 7 0.000657649 -0.000083712 -0.000030467 35 1 -0.000007925 -0.000200620 -0.000180245 36 1 0.000053196 -0.000053371 0.000278058 37 1 -0.000356886 0.000344851 0.000569654 38 1 -0.000397521 -0.000104167 -0.000602982 ------------------------------------------------------------------- Cartesian Forces: Max 0.005644710 RMS 0.001504234 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008011326 RMS 0.001517807 Search for a local minimum. Step number 11 out of a maximum of 211 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 10 11 DE= -2.39D-03 DEPred=-3.15D-03 R= 7.59D-01 TightC=F SS= 1.41D+00 RLast= 9.21D-01 DXNew= 3.3842D+00 2.7620D+00 Trust test= 7.59D-01 RLast= 9.21D-01 DXMaxT set to 2.76D+00 ITU= 1 1 1 0 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00049 0.00277 0.00312 0.00346 0.00862 Eigenvalues --- 0.01085 0.01245 0.01302 0.01373 0.01510 Eigenvalues --- 0.01639 0.01739 0.01760 0.01861 0.01895 Eigenvalues --- 0.01986 0.02093 0.02117 0.02147 0.02206 Eigenvalues --- 0.02312 0.02340 0.02527 0.02569 0.02700 Eigenvalues --- 0.03817 0.03992 0.05171 0.05423 0.05485 Eigenvalues --- 0.05545 0.05682 0.05967 0.06438 0.07949 Eigenvalues --- 0.09665 0.10055 0.11137 0.13031 0.13553 Eigenvalues --- 0.15684 0.15830 0.15928 0.15992 0.16000 Eigenvalues --- 0.16000 0.16010 0.16020 0.16086 0.16224 Eigenvalues --- 0.16701 0.17746 0.20920 0.21525 0.22118 Eigenvalues --- 0.22427 0.23133 0.23319 0.23614 0.23743 Eigenvalues --- 0.24723 0.24928 0.24989 0.25095 0.25449 Eigenvalues --- 0.26733 0.27772 0.29086 0.31740 0.32594 Eigenvalues --- 0.33515 0.33611 0.33683 0.33698 0.33828 Eigenvalues --- 0.33840 0.33889 0.34739 0.35384 0.36133 Eigenvalues --- 0.36510 0.36632 0.37593 0.38258 0.38683 Eigenvalues --- 0.38951 0.39069 0.39312 0.39889 0.40928 Eigenvalues --- 0.42723 0.42838 0.43162 0.44229 0.45032 Eigenvalues --- 0.45516 0.46476 0.49172 0.51496 0.53415 Eigenvalues --- 0.54872 0.56303 0.57490 0.57911 0.66860 Eigenvalues --- 0.70203 0.85116 1.60920 RFO step: Lambda=-6.97397515D-04 EMin= 4.91039686D-04 Quartic linear search produced a step of 0.13871. Iteration 1 RMS(Cart)= 0.02543805 RMS(Int)= 0.00069730 Iteration 2 RMS(Cart)= 0.00108498 RMS(Int)= 0.00015502 Iteration 3 RMS(Cart)= 0.00000254 RMS(Int)= 0.00015501 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00015501 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86517 0.00193 -0.00101 0.00512 0.00410 2.86927 R2 2.63594 -0.00245 -0.00140 -0.00294 -0.00434 2.63160 R3 2.76645 0.00574 0.00127 0.00211 0.00337 2.76983 R4 2.03565 -0.00121 0.00066 -0.00100 -0.00035 2.03530 R5 2.04699 0.00013 -0.00015 0.00034 0.00019 2.04718 R6 2.04845 -0.00060 0.00012 0.00027 0.00039 2.04883 R7 2.05254 -0.00161 0.00047 -0.00144 -0.00097 2.05157 R8 1.79145 0.00001 0.00049 0.00278 0.00327 1.79472 R9 2.59122 -0.00082 0.00064 0.00038 0.00099 2.59221 R10 2.43087 0.00019 -0.00045 -0.00064 -0.00123 2.42964 R11 2.50672 0.00288 -0.00031 0.00117 0.00088 2.50759 R12 2.71439 -0.00168 0.00081 -0.00035 0.00034 2.71472 R13 2.57400 0.00102 -0.00040 -0.00058 -0.00098 2.57302 R14 2.59277 -0.00076 0.00028 0.00041 0.00083 2.59360 R15 2.02597 -0.00167 0.00034 -0.00046 -0.00013 2.02584 R16 2.63982 -0.00054 -0.00168 -0.00087 -0.00243 2.63739 R17 2.26958 -0.00169 0.00042 0.00001 0.00042 2.27001 R18 2.54467 -0.00116 0.00062 0.00048 0.00109 2.54576 R19 1.87205 0.00026 0.00015 -0.00028 -0.00014 1.87192 R20 2.66943 -0.00199 0.00026 -0.00035 -0.00009 2.66935 R21 2.57312 0.00045 -0.00012 0.00042 0.00031 2.57343 R22 2.64926 -0.00111 0.00077 0.00244 0.00322 2.65248 R23 2.62933 -0.00141 -0.00115 -0.00101 -0.00217 2.62717 R24 2.59038 0.00185 -0.00128 -0.00121 -0.00248 2.58790 R25 2.62213 -0.00000 0.00082 0.00163 0.00245 2.62458 R26 2.02799 -0.00007 0.00002 -0.00012 -0.00011 2.02788 R27 2.63926 -0.00039 0.00087 0.00236 0.00323 2.64249 R28 2.56325 -0.00284 0.00040 0.00065 0.00105 2.56430 R29 2.58979 0.00237 -0.00140 -0.00104 -0.00244 2.58735 R30 2.03009 0.00004 -0.00002 -0.00007 -0.00008 2.03000 R31 2.02819 -0.00027 0.00004 -0.00021 -0.00017 2.02802 R32 2.65142 0.00056 -0.00017 0.00034 0.00017 2.65159 R33 2.88080 0.00051 -0.00020 0.00061 0.00042 2.88121 R34 2.05374 0.00017 0.00007 -0.00010 -0.00002 2.05372 R35 2.05293 0.00018 -0.00005 0.00024 0.00019 2.05312 R36 2.73633 0.00005 0.00008 0.00022 0.00030 2.73663 R37 2.04770 -0.00021 0.00007 0.00003 0.00011 2.04781 R38 2.04776 -0.00024 0.00008 0.00002 0.00011 2.04786 R39 1.89352 -0.00075 0.00020 -0.00007 0.00013 1.89364 R40 1.89346 -0.00072 0.00019 -0.00007 0.00013 1.89359 A1 1.88393 -0.00136 -0.00294 0.00596 0.00301 1.88694 A2 1.92503 0.00613 -0.00375 0.01046 0.00668 1.93171 A3 1.94078 -0.00213 0.00252 -0.00208 0.00046 1.94124 A4 1.91705 -0.00071 0.00110 -0.00375 -0.00276 1.91429 A5 1.96624 -0.00057 0.00300 -0.00937 -0.00637 1.95986 A6 1.83090 -0.00109 0.00014 -0.00111 -0.00097 1.82993 A7 1.89991 0.00278 -0.00053 0.00519 0.00467 1.90458 A8 1.92881 -0.00134 -0.00033 -0.00006 -0.00040 1.92841 A9 1.93763 0.00047 -0.00141 -0.00137 -0.00279 1.93484 A10 1.90982 -0.00091 0.00127 -0.00414 -0.00286 1.90696 A11 1.89293 -0.00162 0.00230 -0.00146 0.00084 1.89378 A12 1.89427 0.00057 -0.00118 0.00171 0.00051 1.89477 A13 1.92517 -0.00170 -0.00006 -0.00893 -0.00899 1.91618 A14 2.10356 0.00019 -0.00011 0.00083 0.00061 2.10417 A15 2.03536 -0.00044 0.00002 -0.00018 -0.00015 2.03521 A16 2.13464 -0.00026 0.00031 -0.00044 -0.00013 2.13451 A17 2.11318 0.00069 -0.00032 0.00062 0.00028 2.11346 A18 2.09833 0.00139 -0.00124 0.00046 -0.00055 2.09779 A19 2.13962 -0.00100 0.00194 0.00192 0.00372 2.14334 A20 2.04504 -0.00039 -0.00073 -0.00239 -0.00325 2.04179 A21 2.04649 0.00801 -0.00201 0.01000 0.00662 2.05311 A22 2.10517 -0.00547 0.00271 -0.00516 -0.00382 2.10135 A23 2.12652 -0.00250 0.00227 0.00033 0.00174 2.12826 A24 2.04129 0.00192 -0.00066 0.00087 0.00037 2.04166 A25 2.14441 -0.00041 0.00012 -0.00247 -0.00246 2.14195 A26 2.09714 -0.00143 0.00050 0.00176 0.00215 2.09930 A27 2.15747 -0.00062 0.00043 -0.00002 0.00026 2.15774 A28 2.08167 0.00028 0.00002 -0.00003 0.00008 2.08175 A29 2.04402 0.00034 -0.00046 0.00004 -0.00035 2.04366 A30 2.00329 0.00083 -0.00044 0.00012 -0.00033 2.00296 A31 2.15020 -0.00092 0.00062 -0.00003 0.00055 2.15075 A32 2.12633 0.00009 -0.00044 0.00006 -0.00039 2.12593 A33 2.09762 -0.00114 0.00087 0.00027 0.00113 2.09875 A34 2.04139 0.00196 -0.00050 0.00019 -0.00032 2.04106 A35 2.18265 -0.00294 0.00076 -0.00027 0.00050 2.18315 A36 2.05914 0.00099 -0.00026 0.00006 -0.00020 2.05894 A37 2.11883 -0.00094 -0.00022 -0.00088 -0.00110 2.11773 A38 2.02897 0.00123 0.00016 0.00067 0.00084 2.02980 A39 2.13539 -0.00029 0.00006 0.00021 0.00027 2.13566 A40 2.07602 -0.00044 0.00014 -0.00023 -0.00009 2.07593 A41 2.07439 0.00016 0.00031 0.00086 0.00117 2.07556 A42 2.13278 0.00028 -0.00046 -0.00063 -0.00108 2.13170 A43 2.08498 0.00038 0.00022 -0.00045 -0.00023 2.08475 A44 2.24236 -0.00576 0.00121 -0.00073 0.00048 2.24284 A45 1.95582 0.00539 -0.00143 0.00117 -0.00026 1.95556 A46 2.09424 -0.00002 -0.00013 0.00018 0.00005 2.09429 A47 2.09310 0.00008 -0.00039 -0.00067 -0.00107 2.09204 A48 2.09584 -0.00007 0.00052 0.00050 0.00102 2.09686 A49 2.11660 -0.00061 -0.00004 0.00024 0.00020 2.11680 A50 2.04140 0.00057 -0.00067 -0.00033 -0.00101 2.04040 A51 2.12518 0.00004 0.00071 0.00010 0.00081 2.12599 A52 2.23962 -0.00677 0.00143 -0.00061 0.00081 2.24044 A53 1.86118 0.00098 -0.00050 0.00154 0.00103 1.86221 A54 1.93411 -0.00045 0.00004 0.00000 0.00004 1.93415 A55 1.93420 -0.00035 0.00008 -0.00069 -0.00061 1.93359 A56 1.91159 0.00021 0.00006 -0.00060 -0.00054 1.91105 A57 1.91040 0.00003 0.00005 0.00048 0.00053 1.91093 A58 1.91164 -0.00038 0.00027 -0.00067 -0.00041 1.91123 A59 1.99498 0.00058 -0.00019 0.00093 0.00074 1.99572 A60 1.89760 -0.00021 0.00005 -0.00055 -0.00050 1.89711 A61 1.89839 -0.00025 0.00014 -0.00038 -0.00024 1.89814 A62 1.90012 -0.00009 -0.00005 -0.00000 -0.00006 1.90006 A63 1.90034 -0.00008 -0.00003 0.00016 0.00013 1.90047 A64 1.86837 0.00002 0.00010 -0.00022 -0.00012 1.86825 A65 1.95605 0.00013 -0.00021 0.00003 -0.00019 1.95586 A66 1.95608 0.00013 -0.00023 0.00006 -0.00017 1.95591 A67 1.88544 -0.00011 -0.00013 0.00004 -0.00009 1.88536 D1 1.06663 -0.00151 -0.00575 -0.04115 -0.04693 1.01970 D2 -3.11868 -0.00170 -0.00473 -0.04300 -0.04776 3.11674 D3 -1.01582 -0.00156 -0.00740 -0.04179 -0.04923 -1.06504 D4 -3.12206 0.00040 -0.00861 -0.03591 -0.04448 3.11665 D5 -1.02419 0.00021 -0.00758 -0.03776 -0.04530 -1.06950 D6 1.07867 0.00035 -0.01026 -0.03656 -0.04677 1.03190 D7 -1.09839 0.00153 -0.00917 -0.03212 -0.04129 -1.13969 D8 0.99948 0.00134 -0.00814 -0.03397 -0.04212 0.95736 D9 3.10234 0.00148 -0.01082 -0.03277 -0.04359 3.05876 D10 -2.72994 0.00233 -0.06623 -0.04409 -0.11032 -2.84026 D11 1.45374 -0.00387 -0.06048 -0.05820 -0.11865 1.33509 D12 -0.58033 -0.00171 -0.06312 -0.04866 -0.11182 -0.69215 D13 -1.21028 -0.00084 -0.00608 0.01565 0.00955 -1.20073 D14 2.03666 -0.00114 -0.02509 -0.03875 -0.06381 1.97285 D15 0.86412 0.00083 -0.01140 0.02710 0.01567 0.87978 D16 -2.17212 0.00052 -0.03041 -0.02730 -0.05769 -2.22982 D17 2.98152 -0.00087 -0.00720 0.01333 0.00609 2.98762 D18 -0.05472 -0.00117 -0.02622 -0.04108 -0.06727 -0.12199 D19 -0.06787 -0.00073 0.00539 0.02410 0.02944 -0.03843 D20 3.04570 0.00265 0.00149 0.03058 0.03203 3.07773 D21 0.00363 0.00037 -0.00219 -0.00691 -0.00911 -0.00549 D22 -3.13087 0.00007 -0.00151 -0.00598 -0.00748 -3.13835 D23 -0.00300 0.00023 -0.00321 -0.00035 -0.00352 -0.00652 D24 -3.12272 -0.00000 -0.00006 0.00037 0.00035 -3.12237 D25 3.13885 0.00029 -0.00395 -0.00381 -0.00772 3.13112 D26 0.01913 0.00006 -0.00080 -0.00310 -0.00386 0.01527 D27 0.03404 -0.00017 0.00097 -0.00572 -0.00472 0.02932 D28 -3.11450 0.00012 0.00031 -0.00663 -0.00631 -3.12082 D29 -3.10781 -0.00023 0.00170 -0.00230 -0.00056 -3.10838 D30 0.02683 0.00006 0.00104 -0.00321 -0.00216 0.02467 D31 -3.13223 -0.00008 -0.00048 0.00196 0.00147 -3.13076 D32 0.00964 -0.00001 -0.00125 -0.00166 -0.00292 0.00671 D33 -3.09850 -0.00054 -0.01270 -0.03609 -0.04886 3.13583 D34 -0.06363 -0.00041 0.00662 0.01868 0.02535 -0.03828 D35 0.02238 -0.00033 -0.01569 -0.03672 -0.05243 -0.03005 D36 3.05725 -0.00020 0.00363 0.01805 0.02178 3.07903 D37 3.13036 0.00160 0.01176 0.02709 0.03887 -3.11395 D38 0.01599 -0.00170 0.01556 0.02087 0.03643 0.05242 D39 0.09903 0.00065 -0.00754 -0.03042 -0.03799 0.06104 D40 -3.01534 -0.00265 -0.00374 -0.03664 -0.04044 -3.05577 D41 0.02747 0.00017 0.00266 0.00170 0.00434 0.03181 D42 3.08226 0.00028 -0.00151 0.00370 0.00215 3.08441 D43 -3.10749 -0.00011 0.00329 0.00257 0.00586 -3.10162 D44 -0.05270 -0.00000 -0.00088 0.00457 0.00368 -0.04902 D45 0.04139 -0.00005 0.00089 -0.00112 -0.00024 0.04115 D46 -3.10407 -0.00008 0.00007 -0.00523 -0.00517 -3.10924 D47 3.09020 0.00010 -0.00356 0.00101 -0.00256 3.08763 D48 -0.05526 0.00007 -0.00439 -0.00310 -0.00750 -0.06275 D49 -0.02176 -0.00005 0.00126 0.00536 0.00663 -0.01513 D50 3.11885 0.00011 0.00061 0.00598 0.00659 3.12544 D51 -0.00225 0.00009 -0.00105 -0.00402 -0.00507 -0.00731 D52 3.14039 -0.00009 -0.00035 -0.00468 -0.00502 3.13537 D53 -3.14026 0.00012 -0.00028 -0.00021 -0.00050 -3.14076 D54 0.00238 -0.00006 0.00041 -0.00087 -0.00046 0.00192 D55 -3.13799 0.00002 0.00033 0.00523 0.00556 -3.13243 D56 -0.00497 0.00012 -0.00011 0.00407 0.00395 -0.00101 D57 -0.00029 -0.00001 -0.00050 0.00108 0.00058 0.00029 D58 3.13273 0.00010 -0.00094 -0.00008 -0.00102 3.13170 D59 3.13934 -0.00009 0.00050 -0.00043 0.00007 3.13942 D60 -0.00264 -0.00006 0.00037 0.00041 0.00078 -0.00185 D61 -0.00324 0.00007 -0.00016 0.00019 0.00003 -0.00321 D62 3.13796 0.00010 -0.00029 0.00103 0.00074 3.13870 D63 0.00201 -0.00003 -0.00000 0.00027 0.00026 0.00227 D64 -3.14073 -0.00001 -0.00005 0.00030 0.00025 -3.14049 D65 -3.13918 -0.00005 0.00014 -0.00061 -0.00047 -3.13965 D66 0.00126 -0.00004 0.00009 -0.00058 -0.00048 0.00077 D67 -0.00085 0.00005 0.00036 -0.00067 -0.00030 -0.00116 D68 3.14075 0.00002 0.00008 -0.00066 -0.00058 3.14017 D69 -3.13520 0.00001 0.00073 0.00032 0.00105 -3.13416 D70 0.00640 -0.00002 0.00044 0.00033 0.00077 0.00717 D71 0.07832 0.00004 0.00444 0.02053 0.02497 0.10328 D72 -3.07133 0.00012 0.00403 0.01943 0.02346 -3.04787 D73 -0.00000 -0.00004 -0.00010 -0.00003 -0.00013 -0.00013 D74 3.14158 -0.00000 0.00020 -0.00003 0.00017 -3.14144 D75 -3.14044 -0.00005 -0.00005 -0.00006 -0.00011 -3.14055 D76 0.00114 -0.00002 0.00025 -0.00006 0.00018 0.00132 D77 3.10107 -0.00017 -0.00246 -0.00231 -0.00477 3.09630 D78 1.02183 -0.00077 -0.00224 -0.00252 -0.00476 1.01707 D79 -1.10426 0.00026 -0.00266 -0.00120 -0.00385 -1.10811 D80 3.13861 0.00000 -0.00019 -0.00188 -0.00206 3.13655 D81 1.01185 -0.00012 -0.00003 -0.00209 -0.00212 1.00973 D82 -1.01696 0.00011 -0.00025 -0.00132 -0.00157 -1.01853 D83 -1.05075 0.00016 -0.00041 -0.00130 -0.00171 -1.05247 D84 3.10568 0.00004 -0.00025 -0.00152 -0.00177 3.10390 D85 1.07686 0.00026 -0.00047 -0.00075 -0.00122 1.07564 D86 1.04532 -0.00016 -0.00002 -0.00220 -0.00222 1.04310 D87 -1.08144 -0.00028 0.00014 -0.00242 -0.00228 -1.08372 D88 -3.11025 -0.00006 -0.00008 -0.00165 -0.00173 -3.11198 D89 1.06175 0.00001 -0.00029 -0.00017 -0.00046 1.06129 D90 -1.06156 -0.00005 0.00019 -0.00029 -0.00009 -1.06166 D91 -3.09606 0.00006 -0.00039 -0.00025 -0.00064 -3.09670 D92 1.06381 0.00001 0.00009 -0.00037 -0.00027 1.06354 D93 -1.06480 -0.00000 -0.00032 -0.00043 -0.00075 -1.06555 D94 3.09507 -0.00006 0.00016 -0.00054 -0.00038 3.09469 Item Value Threshold Converged? Maximum Force 0.008011 0.000450 NO RMS Force 0.001518 0.000300 NO Maximum Displacement 0.144848 0.001800 NO RMS Displacement 0.025690 0.001200 NO Predicted change in Energy=-4.901976D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 6.967266 -5.198133 2.217986 2 6 0 7.021319 -5.437680 3.716350 3 8 0 6.720381 -6.417933 1.593146 4 7 0 5.166401 -2.141280 1.117763 5 6 0 3.600965 -3.839073 1.773131 6 6 0 4.604596 -4.660523 2.053790 7 7 0 5.902491 -4.247899 1.883814 8 6 0 6.215640 -2.986660 1.374856 9 1 0 7.872489 -4.733828 1.864439 10 1 0 7.798222 -6.161115 3.932320 11 1 0 7.237217 -4.513686 4.240855 12 1 0 6.075883 -5.828537 4.079673 13 1 0 6.941869 -6.357767 0.671573 14 6 0 3.954432 -2.528503 1.302812 15 8 0 7.358478 -2.688621 1.155630 16 7 0 2.943530 -1.678204 1.038417 17 1 0 4.454416 -5.665729 2.394749 18 8 0 2.297857 -4.207642 1.914461 19 1 0 3.224523 -0.797399 0.682797 20 6 0 1.581663 -2.037038 1.147381 21 6 0 1.300301 -3.334813 1.602131 22 6 0 0.020126 -3.796200 1.756026 23 6 0 0.509430 -1.203722 0.849623 24 6 0 -1.039786 -2.950452 1.455612 25 1 0 -0.131437 -4.799540 2.105163 26 6 0 -0.795847 -1.678699 1.010905 27 8 0 0.533674 0.079775 0.409841 28 1 0 -2.050002 -3.296727 1.571937 29 1 0 -1.592453 -1.000946 0.770511 30 6 0 1.644481 0.852059 0.037628 31 6 0 1.104069 2.196219 -0.437566 32 1 0 2.192938 0.375456 -0.770543 33 1 0 2.307614 1.006819 0.884213 34 7 0 2.123610 3.134146 -0.859474 35 1 0 0.528017 2.642237 0.364645 36 1 0 0.421569 2.025646 -1.261862 37 1 0 2.660194 2.785206 -1.630490 38 1 0 2.757864 3.359787 -0.117246 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.518355 0.000000 3 O 1.392584 2.357850 0.000000 4 N 3.714561 4.589078 4.574998 0.000000 5 C 3.657448 4.246230 4.051379 2.400541 0.000000 6 C 2.428620 3.034572 2.788768 2.745607 1.326961 7 N 1.465729 2.454698 2.337195 2.359345 2.340174 8 C 2.483228 3.484137 3.475061 1.371739 2.778804 9 H 1.077034 2.156264 2.058437 3.821223 4.365185 10 H 2.134658 1.083319 2.588326 5.568419 5.260318 11 H 2.152520 1.084197 3.302066 4.435121 4.446020 12 H 2.158205 1.085643 2.635447 4.816216 3.924707 13 H 1.933077 3.181751 0.949723 4.596754 4.326534 14 C 4.128151 4.867676 4.781467 1.285711 1.436569 15 O 2.753053 3.772041 3.808721 2.259694 3.977907 16 N 5.474644 6.159005 6.085832 2.271979 2.375158 17 H 2.562090 2.896140 2.518527 3.815673 2.109849 18 O 4.782946 5.202969 4.954528 3.623965 1.361582 19 H 5.977574 6.719398 6.681329 2.401270 3.253047 20 C 6.335885 6.910414 6.767375 3.586375 2.777854 21 C 5.997144 6.451513 6.235622 4.075029 2.361477 22 C 7.102224 7.453458 7.196766 5.443371 3.581137 23 C 7.715658 8.279446 8.143509 4.757971 4.165996 24 C 8.351417 8.733765 8.500737 6.267827 4.735719 25 H 7.110779 7.359691 7.058949 6.009025 3.868277 26 C 8.608681 9.086113 8.904663 5.981120 4.957838 27 O 8.515680 9.135909 9.049628 5.186173 5.159864 28 H 9.238173 9.564049 9.309242 7.322417 5.680496 29 H 9.642632 10.127174 9.956088 6.863166 6.002650 30 C 8.348103 9.055617 9.002065 4.746650 5.370895 31 C 9.803341 10.514052 10.481907 6.142922 6.895391 32 H 7.924040 8.788517 8.499112 4.329104 5.120065 33 H 7.873547 8.471811 8.666144 4.258842 5.093682 34 N 10.117245 10.881265 10.880619 6.402981 7.598616 35 H 10.313593 10.894124 11.042702 6.705506 7.309871 36 H 10.350772 11.137348 10.914217 6.748282 7.329028 37 H 9.853697 10.734243 10.562894 6.172862 7.506714 38 H 9.818878 10.500902 10.687881 6.130908 7.490523 6 7 8 9 10 6 C 0.000000 7 N 1.372473 0.000000 8 C 2.420378 1.395645 0.000000 9 H 3.274195 2.029136 2.457120 0.000000 10 H 3.997486 3.383869 4.372911 2.513721 0.000000 11 H 3.425712 2.721723 3.404318 2.469693 1.767468 12 H 2.762814 2.711139 3.925791 3.055068 1.760333 13 H 3.202188 2.646012 3.519429 2.219496 3.377052 14 C 2.352060 2.662483 2.308280 4.531009 5.906344 15 O 3.504134 2.254218 1.201235 2.224745 4.467840 16 N 3.561509 4.009174 3.540049 5.857797 7.213820 17 H 1.072029 2.090028 3.364447 3.582303 3.713566 18 O 2.354901 3.604989 4.138960 5.599633 6.175907 19 H 4.325269 4.529890 3.770754 6.204461 7.761931 20 C 4.103946 4.909154 4.735743 6.881957 7.963008 21 C 3.588854 4.700343 4.932892 6.724560 7.459273 22 C 4.674728 5.901066 6.259795 7.908888 8.415929 23 C 5.492711 6.278668 6.001297 8.228374 9.338375 24 C 5.928002 7.075446 7.255965 9.098143 9.723828 25 H 4.738351 6.063133 6.641179 8.007814 8.250568 26 C 6.256490 7.227067 7.141720 9.230514 10.123475 27 O 6.461068 7.051634 6.528323 8.896338 10.204421 28 H 6.809977 8.015244 8.273802 10.030286 10.524430 29 H 7.310454 8.243563 8.079270 10.233094 11.171802 30 C 6.573869 6.895551 6.117142 8.563145 10.110478 31 C 8.091691 8.363033 7.501685 9.956721 11.565147 32 H 6.257319 6.494752 5.664688 8.081164 9.811365 33 H 6.225978 6.444719 5.609035 8.055042 9.529796 34 N 8.683275 8.734997 7.694232 10.118020 11.898084 35 H 8.532409 8.869431 8.065609 10.516510 11.961738 36 H 8.555473 8.904670 8.102268 10.534726 12.182676 37 H 8.531911 8.504551 7.415372 9.793795 11.720958 38 H 8.511709 8.471706 7.379700 9.777171 11.508769 11 12 13 14 15 11 H 0.000000 12 H 1.761678 0.000000 13 H 4.028354 3.556003 0.000000 14 C 4.832155 4.806426 4.897602 0.000000 15 O 3.586667 4.478186 3.724313 3.410986 0.000000 16 N 6.060636 6.023798 6.166003 1.347159 4.530611 17 H 3.532604 2.344063 3.104139 3.359240 4.339604 18 O 5.468367 4.646388 5.266370 2.436773 5.337895 19 H 6.524744 6.706815 6.688534 1.978360 4.570544 20 C 6.905697 6.570526 6.901225 2.428113 5.813451 21 C 6.602998 5.929845 6.467726 2.790008 6.108882 22 C 7.666522 6.797200 7.459772 4.158272 7.445711 23 C 8.229182 7.925121 8.244523 3.718665 7.014842 24 C 8.871869 8.111832 8.713859 5.014340 8.407697 25 H 7.677235 6.594569 7.383421 4.742963 7.839414 26 C 9.110425 8.594136 9.048817 4.834515 8.217901 27 O 8.984099 8.893362 9.087101 4.393415 7.402578 28 H 9.739432 8.872925 9.541193 6.059358 9.437297 29 H 10.116606 9.646739 10.076705 5.777951 9.116783 30 C 8.816861 8.978074 8.969158 4.285413 6.814404 31 C 10.223794 10.465233 10.415411 5.785888 8.094292 32 H 8.629170 8.780170 8.364708 3.979277 6.307258 33 H 8.126747 8.434033 8.703946 3.922466 6.264277 34 N 10.519110 10.970202 10.754355 6.331903 8.085116 35 H 10.547303 10.785836 11.055848 6.273518 8.700511 36 H 10.931414 11.054024 10.795096 6.308641 8.728647 37 H 10.425721 10.884368 10.355008 6.206031 7.732989 38 H 10.052325 10.632436 10.609383 6.174165 7.705135 16 17 18 19 20 16 N 0.000000 17 H 4.474681 0.000000 18 O 2.753617 2.647157 0.000000 19 H 0.990575 5.305097 3.742387 0.000000 20 C 1.412557 4.793332 2.410989 2.109865 0.000000 21 C 2.400486 4.001232 1.361800 3.314555 1.403632 22 C 3.680647 4.854486 2.320010 4.518051 2.429712 23 C 2.487091 6.153035 3.654571 2.750392 1.390237 24 C 4.202318 6.200078 3.595961 4.839133 2.793086 25 H 4.509557 4.675915 2.507624 5.413199 3.388728 26 C 3.739479 6.736222 4.096703 4.128889 2.408234 27 O 3.048443 7.233456 4.874235 2.843344 2.474498 28 H 5.276327 6.971128 4.455442 5.904051 3.867306 29 H 4.594083 7.807879 5.169724 4.822073 3.360139 30 C 3.015184 7.478857 5.435989 2.373497 3.095541 31 C 4.535780 9.003170 6.925793 3.835791 4.545396 32 H 2.837824 7.185351 5.312725 2.133531 3.142008 33 H 2.763606 7.170312 5.315272 2.033837 3.140275 34 N 5.237650 9.667493 7.850282 4.364362 5.573358 35 H 4.995486 9.410644 7.242590 4.382175 4.859882 36 H 5.036871 9.422946 7.243160 4.428073 4.863709 37 H 5.208203 9.531007 7.848433 4.301724 5.668671 38 H 5.172174 9.520943 7.848913 4.259112 5.666432 21 22 23 24 25 21 C 0.000000 22 C 1.369456 0.000000 23 C 2.394430 2.789611 0.000000 24 C 2.375964 1.388867 2.412127 0.000000 25 H 2.109108 1.073107 3.862253 2.160126 0.000000 26 C 2.736073 2.388478 1.398344 1.369169 3.373201 27 O 3.697118 4.135109 1.356967 3.570950 5.208090 28 H 3.350655 2.137472 3.384243 1.074232 2.494728 29 H 3.808747 3.374181 2.113124 2.139013 4.283128 30 C 4.482859 5.215144 2.484735 4.865702 6.274484 31 C 5.898406 6.472702 3.683755 5.887993 7.545369 32 H 4.493605 5.339230 2.820096 5.144700 6.360266 33 H 4.514405 5.390886 2.849763 5.214554 6.415099 34 N 6.970278 7.700337 4.933932 7.238026 8.764570 35 H 6.152472 6.606615 3.876460 5.909854 7.671005 36 H 6.140777 6.569832 3.859391 5.855063 7.630585 37 H 7.053636 7.858331 5.166071 7.490771 8.903745 38 H 7.063882 7.887491 5.178408 7.530946 8.936542 26 27 28 29 30 26 C 0.000000 27 O 2.284981 0.000000 28 H 2.122657 4.407563 0.000000 29 H 1.073182 2.412148 2.474318 0.000000 30 C 3.647904 1.403159 5.763309 3.801116 0.000000 31 C 4.552224 2.350061 6.645203 4.353452 1.524672 32 H 4.040539 2.057642 6.080681 4.312600 1.086782 33 H 4.106036 2.057013 6.162977 4.388003 1.086463 34 N 5.931697 3.669910 8.042818 5.793527 2.498455 35 H 4.565168 2.562867 6.585972 4.234844 2.134987 36 H 4.513285 2.567795 6.516650 4.164982 2.135766 37 H 6.232788 4.000549 8.332551 6.179382 2.747972 38 H 6.268009 3.997915 8.383204 6.223292 2.748147 31 32 33 34 35 31 C 0.000000 32 H 2.147484 0.000000 33 H 2.147160 1.774821 0.000000 34 N 1.448163 2.760994 2.756778 0.000000 35 H 1.083655 3.032970 2.472146 2.070352 0.000000 36 H 1.083681 2.470277 3.033284 2.070660 1.742711 37 H 2.047315 2.600910 3.100114 1.002072 2.923557 38 H 2.047324 3.106794 2.596556 1.002046 2.391509 36 37 38 36 H 0.000000 37 H 2.392543 0.000000 38 H 2.923758 1.621602 0.000000 Stoichiometry C14H16N4O4 Framework group C1[X(C14H16N4O4)] Deg. of freedom 108 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.700539 -0.516259 0.048560 2 6 0 5.258172 -0.007710 -1.268946 3 8 0 5.172737 0.309100 1.065960 4 7 0 1.142272 -1.581797 0.012168 5 6 0 1.293774 0.813959 0.011239 6 6 0 2.618137 0.733334 0.030936 7 7 0 3.235074 -0.492660 0.033911 8 6 0 2.509261 -1.684395 0.062004 9 1 0 4.958334 -1.549742 0.208113 10 1 0 6.340446 -0.012023 -1.221564 11 1 0 4.933512 -0.639893 -2.087740 12 1 0 4.925816 1.007375 -1.463274 13 1 0 5.069151 -0.123487 1.905074 14 6 0 0.573795 -0.428900 -0.014561 15 8 0 3.078499 -2.738291 0.152758 16 7 0 -0.770755 -0.358252 -0.059607 17 1 0 3.252097 1.597016 0.068267 18 8 0 0.637305 2.006807 0.019539 19 1 0 -1.233111 -1.234092 -0.040312 20 6 0 -1.483461 0.860804 -0.024003 21 6 0 -0.724047 2.040732 0.011271 22 6 0 -1.300221 3.282740 0.040425 23 6 0 -2.868812 0.977030 -0.031355 24 6 0 -2.685549 3.381375 0.031069 25 1 0 -0.666498 4.148252 0.069458 26 6 0 -3.452249 2.247551 -0.004111 27 8 0 -3.799193 -0.009869 -0.073552 28 1 0 -3.153137 4.348264 0.052569 29 1 0 -4.524568 2.289815 -0.012350 30 6 0 -3.600753 -1.397328 -0.006962 31 6 0 -4.983420 -2.039339 -0.032996 32 1 0 -3.091109 -1.670899 0.913102 33 1 0 -3.023329 -1.745565 -0.858852 34 7 0 -4.970875 -3.486393 0.022289 35 1 0 -5.494192 -1.727616 -0.936461 36 1 0 -5.558947 -1.661269 0.803782 37 1 0 -4.544450 -3.827280 0.862590 38 1 0 -4.485789 -3.888671 -0.756787 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4741108 0.1527009 0.1184417 Standard basis: 6-31G(d) (6D, 7F) There are 362 symmetry adapted cartesian basis functions of A symmetry. There are 362 symmetry adapted basis functions of A symmetry. 362 basis functions, 680 primitive gaussians, 362 cartesian basis functions 80 alpha electrons 80 beta electrons nuclear repulsion energy 1797.6870651428 Hartrees. NAtoms= 38 NActive= 38 NUniq= 38 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 362 RedAO= T EigKep= 3.08D-04 NBF= 362 NBsUse= 362 1.00D-06 EigRej= -1.00D+00 NBFU= 362 Initial guess from the checkpoint file: "gau.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000924 -0.000283 -0.000146 Ang= 0.11 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1056.69149822 A.U. after 13 cycles NFock= 13 Conv=0.29D-08 -V/T= 2.0014 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002205308 0.004061405 0.000975092 2 6 0.002112600 -0.001926049 -0.000884510 3 8 0.003544601 -0.000800872 -0.000154587 4 7 0.001947755 0.000148351 0.001104141 5 6 -0.001243460 0.003286747 -0.000582873 6 6 0.002580281 0.001796130 -0.001155652 7 7 -0.003434447 -0.002144002 0.000356270 8 6 -0.000305734 -0.000122351 -0.005511218 9 1 0.000519495 -0.002711710 0.000815933 10 1 -0.000283088 0.000147700 0.001260682 11 1 0.000159847 -0.000264880 -0.001098326 12 1 0.001667597 -0.000645437 0.000110801 13 1 -0.001189365 0.000510144 0.001370871 14 6 -0.002827869 -0.001035328 -0.000154822 15 8 -0.001542091 -0.000163094 0.003477285 16 7 -0.000749196 0.000469398 -0.000679362 17 1 -0.000298044 0.001312754 -0.000790217 18 8 -0.000327478 -0.001025261 0.000877309 19 1 -0.000292601 0.000536456 -0.000050813 20 6 0.002464790 -0.001942395 0.001193801 21 6 0.001768208 0.002251928 -0.001400008 22 6 -0.003043425 -0.000326141 0.000158820 23 6 -0.002927362 0.002490826 -0.001402305 24 6 0.000395984 -0.003014200 0.001129003 25 1 0.000148205 0.000027486 0.000048272 26 6 0.001965825 0.002393995 -0.001050039 27 8 -0.000138196 -0.001483923 0.001822636 28 1 -0.000118113 0.000125373 -0.000033426 29 1 -0.000064121 -0.000351041 0.000085068 30 6 0.000433286 -0.001484170 -0.000082246 31 6 0.000388252 0.000753399 -0.000094612 32 1 0.000674295 -0.000704239 0.000495097 33 1 0.000273070 0.000083707 -0.000198752 34 7 0.000658894 -0.000316474 0.000000987 35 1 0.000002782 -0.000166139 -0.000230940 36 1 0.000098486 -0.000035284 0.000289317 37 1 -0.000363711 0.000372764 0.000619656 38 1 -0.000450644 -0.000105572 -0.000636335 ------------------------------------------------------------------- Cartesian Forces: Max 0.005511218 RMS 0.001477896 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007359348 RMS 0.001386187 Search for a local minimum. Step number 12 out of a maximum of 211 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 11 12 DE= -5.99D-04 DEPred=-4.90D-04 R= 1.22D+00 TightC=F SS= 1.41D+00 RLast= 2.93D-01 DXNew= 4.6451D+00 8.7973D-01 Trust test= 1.22D+00 RLast= 2.93D-01 DXMaxT set to 2.76D+00 ITU= 1 1 1 1 0 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00045 0.00306 0.00313 0.00478 0.00862 Eigenvalues --- 0.01018 0.01244 0.01305 0.01376 0.01510 Eigenvalues --- 0.01630 0.01759 0.01798 0.01881 0.01893 Eigenvalues --- 0.01991 0.02093 0.02119 0.02151 0.02200 Eigenvalues --- 0.02326 0.02342 0.02526 0.02569 0.02701 Eigenvalues --- 0.03820 0.03989 0.05114 0.05422 0.05461 Eigenvalues --- 0.05538 0.05664 0.05965 0.06277 0.08215 Eigenvalues --- 0.09556 0.09686 0.11142 0.13035 0.13590 Eigenvalues --- 0.15637 0.15697 0.15926 0.15988 0.16000 Eigenvalues --- 0.16000 0.16009 0.16020 0.16086 0.16175 Eigenvalues --- 0.16456 0.17826 0.20910 0.21541 0.22118 Eigenvalues --- 0.22414 0.23161 0.23501 0.23633 0.23782 Eigenvalues --- 0.24750 0.24920 0.24978 0.25043 0.25426 Eigenvalues --- 0.26420 0.28084 0.29064 0.30159 0.31936 Eigenvalues --- 0.33494 0.33600 0.33639 0.33684 0.33738 Eigenvalues --- 0.33840 0.33893 0.35016 0.35581 0.36161 Eigenvalues --- 0.36533 0.36938 0.37591 0.38335 0.38738 Eigenvalues --- 0.38955 0.39076 0.39315 0.40012 0.40971 Eigenvalues --- 0.42738 0.42849 0.43213 0.44019 0.44726 Eigenvalues --- 0.45744 0.46458 0.48473 0.50916 0.51771 Eigenvalues --- 0.54748 0.56360 0.57478 0.57717 0.60494 Eigenvalues --- 0.70006 0.84403 1.15419 RFO step: Lambda=-1.01199969D-03 EMin= 4.53516820D-04 Quartic linear search produced a step of 0.69057. Iteration 1 RMS(Cart)= 0.10264297 RMS(Int)= 0.00638456 Iteration 2 RMS(Cart)= 0.00871068 RMS(Int)= 0.00008565 Iteration 3 RMS(Cart)= 0.00004145 RMS(Int)= 0.00007656 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00007656 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86927 -0.00005 0.00283 0.00239 0.00522 2.87450 R2 2.63160 -0.00071 -0.00299 0.00877 0.00577 2.63737 R3 2.76983 0.00475 0.00233 -0.00140 0.00093 2.77075 R4 2.03530 -0.00100 -0.00024 -0.00373 -0.00397 2.03133 R5 2.04718 -0.00005 0.00013 0.00007 0.00020 2.04738 R6 2.04883 -0.00073 0.00027 -0.00146 -0.00119 2.04765 R7 2.05157 -0.00118 -0.00067 -0.00210 -0.00277 2.04880 R8 1.79472 -0.00158 0.00226 -0.00231 -0.00006 1.79466 R9 2.59221 -0.00088 0.00068 -0.00248 -0.00181 2.59040 R10 2.42964 0.00074 -0.00085 0.00344 0.00252 2.43216 R11 2.50759 0.00222 0.00061 0.00015 0.00078 2.50837 R12 2.71472 -0.00160 0.00023 -0.00195 -0.00176 2.71296 R13 2.57302 0.00113 -0.00067 0.00055 -0.00013 2.57289 R14 2.59360 -0.00121 0.00057 0.00224 0.00288 2.59647 R15 2.02584 -0.00144 -0.00009 -0.00085 -0.00094 2.02490 R16 2.63739 0.00018 -0.00168 0.00441 0.00278 2.64017 R17 2.27001 -0.00214 0.00029 -0.00160 -0.00130 2.26870 R18 2.54576 -0.00154 0.00076 -0.00361 -0.00286 2.54291 R19 1.87192 0.00041 -0.00010 -0.00035 -0.00044 1.87147 R20 2.66935 -0.00212 -0.00006 -0.00102 -0.00108 2.66827 R21 2.57343 0.00043 0.00021 0.00092 0.00113 2.57456 R22 2.65248 -0.00194 0.00222 -0.00177 0.00045 2.65293 R23 2.62717 -0.00121 -0.00150 0.00577 0.00428 2.63144 R24 2.58790 0.00243 -0.00172 0.00654 0.00483 2.59272 R25 2.62458 -0.00045 0.00169 -0.00243 -0.00074 2.62384 R26 2.02788 -0.00003 -0.00008 0.00001 -0.00007 2.02781 R27 2.64249 -0.00133 0.00223 -0.00334 -0.00111 2.64137 R28 2.56430 -0.00353 0.00072 -0.00141 -0.00068 2.56361 R29 2.58735 0.00295 -0.00168 0.00739 0.00571 2.59307 R30 2.03000 0.00007 -0.00006 0.00013 0.00008 2.03008 R31 2.02802 -0.00019 -0.00012 -0.00001 -0.00013 2.02789 R32 2.65159 0.00043 0.00012 0.00108 0.00120 2.65278 R33 2.88121 0.00034 0.00029 0.00114 0.00143 2.88264 R34 2.05372 0.00028 -0.00002 -0.00012 -0.00014 2.05358 R35 2.05312 0.00002 0.00013 -0.00021 -0.00008 2.05304 R36 2.73663 -0.00014 0.00021 -0.00033 -0.00012 2.73651 R37 2.04781 -0.00024 0.00007 -0.00043 -0.00036 2.04745 R38 2.04786 -0.00028 0.00007 -0.00049 -0.00041 2.04745 R39 1.89364 -0.00080 0.00009 -0.00085 -0.00076 1.89288 R40 1.89359 -0.00078 0.00009 -0.00086 -0.00077 1.89282 A1 1.88694 -0.00206 0.00208 0.00139 0.00333 1.89027 A2 1.93171 0.00480 0.00462 0.00960 0.01417 1.94588 A3 1.94124 -0.00190 0.00031 -0.01355 -0.01323 1.92801 A4 1.91429 0.00020 -0.00191 0.00724 0.00521 1.91950 A5 1.95986 -0.00001 -0.00440 -0.00426 -0.00868 1.95118 A6 1.82993 -0.00078 -0.00067 0.00009 -0.00052 1.82941 A7 1.90458 0.00178 0.00322 0.00647 0.00968 1.91427 A8 1.92841 -0.00163 -0.00028 -0.00769 -0.00795 1.92045 A9 1.93484 0.00107 -0.00193 0.00809 0.00615 1.94099 A10 1.90696 -0.00033 -0.00198 -0.00267 -0.00463 1.90233 A11 1.89378 -0.00138 0.00058 -0.00801 -0.00746 1.88631 A12 1.89477 0.00046 0.00035 0.00363 0.00399 1.89876 A13 1.91618 -0.00061 -0.00621 -0.00157 -0.00778 1.90840 A14 2.10417 0.00008 0.00042 0.00081 0.00115 2.10532 A15 2.03521 -0.00037 -0.00011 -0.00119 -0.00129 2.03392 A16 2.13451 -0.00027 -0.00009 -0.00004 -0.00013 2.13438 A17 2.11346 0.00064 0.00019 0.00123 0.00140 2.11486 A18 2.09779 0.00154 -0.00038 0.00471 0.00443 2.10222 A19 2.14334 -0.00128 0.00257 -0.00317 -0.00065 2.14269 A20 2.04179 -0.00026 -0.00224 -0.00150 -0.00380 2.03799 A21 2.05311 0.00616 0.00457 -0.00462 -0.00068 2.05244 A22 2.10135 -0.00384 -0.00264 0.00974 0.00646 2.10782 A23 2.12826 -0.00232 0.00120 -0.00673 -0.00595 2.12231 A24 2.04166 0.00165 0.00025 0.00178 0.00210 2.04376 A25 2.14195 0.00013 -0.00170 0.00056 -0.00117 2.14077 A26 2.09930 -0.00172 0.00149 -0.00244 -0.00098 2.09831 A27 2.15774 -0.00060 0.00018 -0.00088 -0.00078 2.15696 A28 2.08175 0.00031 0.00006 -0.00171 -0.00161 2.08014 A29 2.04366 0.00030 -0.00024 0.00265 0.00242 2.04608 A30 2.00296 0.00086 -0.00023 0.00216 0.00194 2.00489 A31 2.15075 -0.00091 0.00038 -0.00339 -0.00303 2.14772 A32 2.12593 0.00007 -0.00027 0.00101 0.00075 2.12668 A33 2.09875 -0.00132 0.00078 -0.00395 -0.00318 2.09557 A34 2.04106 0.00210 -0.00022 0.00216 0.00192 2.04299 A35 2.18315 -0.00314 0.00034 -0.00403 -0.00368 2.17947 A36 2.05894 0.00104 -0.00014 0.00190 0.00177 2.06071 A37 2.11773 -0.00080 -0.00076 0.00104 0.00027 2.11800 A38 2.02980 0.00120 0.00058 -0.00011 0.00047 2.03027 A39 2.13566 -0.00039 0.00019 -0.00093 -0.00074 2.13491 A40 2.07593 -0.00045 -0.00006 -0.00073 -0.00079 2.07514 A41 2.07556 0.00008 0.00081 -0.00148 -0.00067 2.07488 A42 2.13170 0.00037 -0.00075 0.00221 0.00146 2.13316 A43 2.08475 0.00060 -0.00016 -0.00124 -0.00140 2.08335 A44 2.24284 -0.00598 0.00033 -0.00602 -0.00569 2.23715 A45 1.95556 0.00539 -0.00018 0.00727 0.00709 1.96265 A46 2.09429 -0.00006 0.00003 0.00093 0.00096 2.09525 A47 2.09204 0.00020 -0.00074 0.00180 0.00107 2.09310 A48 2.09686 -0.00013 0.00070 -0.00273 -0.00203 2.09483 A49 2.11680 -0.00073 0.00014 0.00007 0.00021 2.11701 A50 2.04040 0.00068 -0.00069 0.00333 0.00263 2.04303 A51 2.12599 0.00005 0.00056 -0.00340 -0.00284 2.12315 A52 2.24044 -0.00736 0.00056 -0.00934 -0.00878 2.23166 A53 1.86221 0.00066 0.00071 0.00307 0.00378 1.86599 A54 1.93415 -0.00050 0.00003 -0.00151 -0.00148 1.93266 A55 1.93359 -0.00008 -0.00042 0.00054 0.00011 1.93371 A56 1.91105 0.00054 -0.00037 0.00187 0.00150 1.91255 A57 1.91093 -0.00017 0.00037 -0.00250 -0.00213 1.90880 A58 1.91123 -0.00041 -0.00028 -0.00137 -0.00166 1.90957 A59 1.99572 0.00035 0.00051 0.00065 0.00116 1.99688 A60 1.89711 -0.00010 -0.00034 0.00025 -0.00009 1.89701 A61 1.89814 -0.00019 -0.00017 -0.00077 -0.00094 1.89720 A62 1.90006 -0.00005 -0.00004 0.00004 0.00000 1.90006 A63 1.90047 -0.00003 0.00009 -0.00032 -0.00023 1.90024 A64 1.86825 -0.00001 -0.00008 0.00013 0.00004 1.86829 A65 1.95586 0.00015 -0.00013 0.00127 0.00114 1.95701 A66 1.95591 0.00013 -0.00012 0.00120 0.00108 1.95699 A67 1.88536 -0.00011 -0.00006 0.00088 0.00082 1.88618 D1 1.01970 -0.00119 -0.03241 -0.03749 -0.06990 0.94980 D2 3.11674 -0.00147 -0.03298 -0.04145 -0.07444 3.04230 D3 -1.06504 -0.00127 -0.03399 -0.03667 -0.07069 -1.13573 D4 3.11665 0.00064 -0.03072 -0.02202 -0.05268 3.06397 D5 -1.06950 0.00036 -0.03128 -0.02597 -0.05722 -1.12671 D6 1.03190 0.00056 -0.03230 -0.02119 -0.05346 0.97844 D7 -1.13969 0.00148 -0.02852 -0.02426 -0.05279 -1.19248 D8 0.95736 0.00120 -0.02909 -0.02821 -0.05733 0.90003 D9 3.05876 0.00139 -0.03010 -0.02343 -0.05357 3.00518 D10 -2.84026 0.00230 -0.07619 -0.07446 -0.15065 -2.99091 D11 1.33509 -0.00240 -0.08194 -0.09129 -0.17322 1.16187 D12 -0.69215 -0.00156 -0.07722 -0.09342 -0.17064 -0.86278 D13 -1.20073 -0.00077 0.00660 -0.18978 -0.18321 -1.38394 D14 1.97285 -0.00077 -0.04406 -0.13372 -0.17780 1.79505 D15 0.87978 -0.00020 0.01082 -0.17753 -0.16668 0.71310 D16 -2.22982 -0.00020 -0.03984 -0.12147 -0.16127 -2.39109 D17 2.98762 -0.00056 0.00421 -0.17874 -0.17455 2.81307 D18 -0.12199 -0.00056 -0.04645 -0.12268 -0.16914 -0.29112 D19 -0.03843 -0.00069 0.02033 -0.02767 -0.00738 -0.04581 D20 3.07773 0.00201 0.02212 -0.03187 -0.00983 3.06790 D21 -0.00549 0.00041 -0.00629 0.01124 0.00495 -0.00053 D22 -3.13835 0.00006 -0.00517 0.00368 -0.00147 -3.13982 D23 -0.00652 0.00019 -0.00243 0.00575 0.00331 -0.00321 D24 -3.12237 0.00002 0.00024 0.00409 0.00430 -3.11808 D25 3.13112 0.00026 -0.00533 0.00548 0.00017 3.13129 D26 0.01527 0.00009 -0.00266 0.00383 0.00115 0.01643 D27 0.02932 -0.00019 -0.00326 0.00042 -0.00281 0.02651 D28 -3.12082 0.00016 -0.00436 0.00781 0.00347 -3.11735 D29 -3.10838 -0.00025 -0.00039 0.00068 0.00030 -3.10808 D30 0.02467 0.00009 -0.00149 0.00807 0.00658 0.03125 D31 -3.13076 -0.00008 0.00101 -0.00098 0.00002 -3.13074 D32 0.00671 -0.00001 -0.00202 -0.00126 -0.00327 0.00344 D33 3.13583 -0.00037 -0.03374 0.03307 -0.00084 3.13498 D34 -0.03828 -0.00039 0.01750 -0.02359 -0.00605 -0.04434 D35 -0.03005 -0.00022 -0.03621 0.03459 -0.00173 -0.03178 D36 3.07903 -0.00025 0.01504 -0.02206 -0.00695 3.07208 D37 -3.11395 0.00078 0.02684 -0.02441 0.00230 -3.11165 D38 0.05242 -0.00187 0.02516 -0.02036 0.00469 0.05711 D39 0.06104 0.00063 -0.02624 0.03406 0.00782 0.06886 D40 -3.05577 -0.00203 -0.02792 0.03811 0.01021 -3.04557 D41 0.03181 0.00018 0.00300 0.00171 0.00470 0.03651 D42 3.08441 0.00032 0.00149 -0.00096 0.00053 3.08494 D43 -3.10162 -0.00014 0.00405 -0.00535 -0.00130 -3.10292 D44 -0.04902 -0.00001 0.00254 -0.00801 -0.00547 -0.05449 D45 0.04115 -0.00009 -0.00016 0.00144 0.00127 0.04242 D46 -3.10924 -0.00002 -0.00357 0.00622 0.00265 -3.10659 D47 3.08763 0.00008 -0.00177 -0.00137 -0.00314 3.08449 D48 -0.06275 0.00016 -0.00518 0.00341 -0.00177 -0.06452 D49 -0.01513 -0.00012 0.00458 -0.00576 -0.00118 -0.01631 D50 3.12544 0.00003 0.00455 -0.00319 0.00136 3.12680 D51 -0.00731 0.00017 -0.00350 0.00573 0.00223 -0.00508 D52 3.13537 0.00001 -0.00347 0.00300 -0.00046 3.13490 D53 -3.14076 0.00012 -0.00034 0.00132 0.00098 -3.13978 D54 0.00192 -0.00004 -0.00032 -0.00140 -0.00171 0.00021 D55 -3.13243 -0.00014 0.00384 -0.00432 -0.00048 -3.13291 D56 -0.00101 0.00001 0.00273 -0.00385 -0.00112 -0.00213 D57 0.00029 -0.00006 0.00040 0.00051 0.00091 0.00120 D58 3.13170 0.00009 -0.00071 0.00098 0.00027 3.13198 D59 3.13942 -0.00006 0.00005 -0.00175 -0.00169 3.13772 D60 -0.00185 -0.00006 0.00054 -0.00159 -0.00105 -0.00291 D61 -0.00321 0.00009 0.00002 0.00085 0.00087 -0.00234 D62 3.13870 0.00009 0.00051 0.00100 0.00151 3.14022 D63 0.00227 -0.00004 0.00018 0.00061 0.00079 0.00307 D64 -3.14049 -0.00003 0.00017 -0.00040 -0.00023 -3.14071 D65 -3.13965 -0.00004 -0.00032 0.00045 0.00013 -3.13952 D66 0.00077 -0.00003 -0.00033 -0.00056 -0.00089 -0.00012 D67 -0.00116 0.00011 -0.00021 0.00091 0.00070 -0.00046 D68 3.14017 0.00006 -0.00040 0.00141 0.00101 3.14118 D69 -3.13416 0.00004 0.00072 0.00058 0.00131 -3.13285 D70 0.00717 -0.00001 0.00053 0.00108 0.00161 0.00878 D71 0.10328 -0.00023 0.01724 0.00724 0.02448 0.12776 D72 -3.04787 -0.00010 0.01620 0.00764 0.02384 -3.02403 D73 -0.00013 -0.00006 -0.00009 -0.00149 -0.00158 -0.00171 D74 -3.14144 -0.00001 0.00011 -0.00202 -0.00191 3.13984 D75 -3.14055 -0.00007 -0.00008 -0.00048 -0.00056 -3.14112 D76 0.00132 -0.00001 0.00013 -0.00101 -0.00089 0.00043 D77 3.09630 -0.00032 -0.00329 -0.02573 -0.02902 3.06727 D78 1.01707 -0.00109 -0.00329 -0.02900 -0.03228 0.98479 D79 -1.10811 -0.00018 -0.00266 -0.02659 -0.02925 -1.13736 D80 3.13655 0.00005 -0.00142 -0.00056 -0.00199 3.13455 D81 1.00973 -0.00006 -0.00147 -0.00124 -0.00271 1.00702 D82 -1.01853 0.00011 -0.00109 -0.00111 -0.00220 -1.02073 D83 -1.05247 0.00014 -0.00118 0.00045 -0.00073 -1.05319 D84 3.10390 0.00003 -0.00122 -0.00023 -0.00145 3.10246 D85 1.07564 0.00019 -0.00084 -0.00009 -0.00094 1.07471 D86 1.04310 -0.00014 -0.00153 -0.00162 -0.00315 1.03995 D87 -1.08372 -0.00025 -0.00157 -0.00230 -0.00387 -1.08759 D88 -3.11198 -0.00008 -0.00119 -0.00216 -0.00336 -3.11534 D89 1.06129 -0.00001 -0.00032 0.00036 0.00004 1.06133 D90 -1.06166 -0.00007 -0.00006 -0.00258 -0.00264 -1.06430 D91 -3.09670 0.00007 -0.00044 0.00116 0.00072 -3.09599 D92 1.06354 0.00001 -0.00019 -0.00178 -0.00197 1.06157 D93 -1.06555 0.00002 -0.00052 0.00116 0.00064 -1.06490 D94 3.09469 -0.00004 -0.00026 -0.00178 -0.00205 3.09265 Item Value Threshold Converged? Maximum Force 0.007359 0.000450 NO RMS Force 0.001386 0.000300 NO Maximum Displacement 0.652980 0.001800 NO RMS Displacement 0.104031 0.001200 NO Predicted change in Energy=-7.401508D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 6.944364 -5.215398 2.209563 2 6 0 7.164254 -5.308678 3.711809 3 8 0 6.606283 -6.484124 1.736443 4 7 0 5.144311 -2.138913 1.148135 5 6 0 3.577045 -3.855603 1.746809 6 6 0 4.582206 -4.677751 2.021838 7 7 0 5.883092 -4.258757 1.880412 8 6 0 6.193550 -2.985081 1.397403 9 1 0 7.822519 -4.829461 1.724401 10 1 0 7.896672 -6.077687 3.926284 11 1 0 7.525575 -4.361163 4.093623 12 1 0 6.245819 -5.565616 4.227465 13 1 0 6.596327 -6.473392 0.786863 14 6 0 3.930239 -2.535078 1.308043 15 8 0 7.335846 -2.679096 1.190419 16 7 0 2.922302 -1.680833 1.052902 17 1 0 4.433086 -5.691155 2.336416 18 8 0 2.274580 -4.234993 1.862451 19 1 0 3.204043 -0.791723 0.719914 20 6 0 1.561524 -2.048264 1.136476 21 6 0 1.278295 -3.357704 1.555998 22 6 0 -0.005085 -3.825994 1.682688 23 6 0 0.490493 -1.208182 0.842859 24 6 0 -1.061969 -2.974921 1.388508 25 1 0 -0.158122 -4.837471 2.006686 26 6 0 -0.814907 -1.689964 0.975284 27 8 0 0.526533 0.085022 0.434564 28 1 0 -2.073510 -3.324136 1.482817 29 1 0 -1.611989 -1.011176 0.739738 30 6 0 1.651401 0.844152 0.075358 31 6 0 1.138115 2.197443 -0.406379 32 1 0 2.203876 0.358440 -0.724511 33 1 0 2.306611 0.990628 0.929497 34 7 0 2.176555 3.121284 -0.812763 35 1 0 0.556805 2.650950 0.387540 36 1 0 0.465601 2.037006 -1.240570 37 1 0 2.719397 2.766677 -1.576255 38 1 0 2.802263 3.339711 -0.061727 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521117 0.000000 3 O 1.395638 2.365392 0.000000 4 N 3.719083 4.549726 4.622156 0.000000 5 C 3.660877 4.340590 4.010675 2.400366 0.000000 6 C 2.429835 3.149770 2.727879 2.743176 1.327372 7 N 1.466219 2.469357 2.344353 2.361306 2.344832 8 C 2.489506 3.420211 3.539577 1.370780 2.779567 9 H 1.074935 2.147732 2.053603 3.839783 4.355796 10 H 2.144194 1.083425 2.574044 5.550455 5.324185 11 H 2.148769 1.083568 3.302781 4.391437 4.621041 12 H 2.163920 1.084178 2.679326 4.736865 4.024941 13 H 1.930739 3.199126 0.949692 4.585474 4.109791 14 C 4.133014 4.891810 4.789541 1.287046 1.435635 15 O 2.761294 3.647130 3.912626 2.257524 3.977729 16 N 5.477956 6.182654 6.091843 2.270733 2.374831 17 H 2.559093 3.081765 2.389886 3.812646 2.109429 18 O 4.784200 5.336838 4.882430 3.624797 1.361516 19 H 5.981468 6.711006 6.709099 2.400611 3.252846 20 C 6.336973 6.975187 6.744362 3.583952 2.775123 21 C 5.998543 6.564933 6.180172 4.074049 2.359781 22 C 7.106538 7.597046 7.125920 5.445022 3.582826 23 C 7.718686 8.341704 8.126312 4.755783 4.165666 24 C 8.354354 8.860863 8.440240 6.266944 4.735444 25 H 7.115426 7.533039 6.967186 6.011249 3.870797 26 C 8.611528 9.178816 8.867773 5.978604 4.957266 27 O 8.510795 9.159240 9.044995 5.174837 5.153264 28 H 9.242677 9.707889 9.240599 7.322138 5.681630 29 H 9.646090 10.213921 9.924041 6.861936 6.002585 30 C 8.323967 9.026220 9.000761 4.716985 5.346920 31 C 9.772711 10.469750 10.481515 6.104924 6.871969 32 H 7.883443 8.740853 8.500480 4.288325 5.074561 33 H 7.852521 8.427290 8.660847 4.230174 5.076215 34 N 10.068104 10.789493 10.880478 6.349989 7.562389 35 H 10.295635 10.865764 11.039262 6.675815 7.301006 36 H 10.318679 11.106623 10.916970 6.710777 7.302627 37 H 9.792665 10.626935 10.566891 6.112882 7.458747 38 H 9.772699 10.395247 10.686988 6.079825 7.459466 6 7 8 9 10 6 C 0.000000 7 N 1.373995 0.000000 8 C 2.418984 1.397116 0.000000 9 H 3.257471 2.027664 2.482380 0.000000 10 H 4.070925 3.398324 4.342819 2.532164 0.000000 11 H 3.613302 2.757996 3.307188 2.433247 1.764135 12 H 2.901846 2.710740 3.830293 3.048482 1.754493 13 H 2.967520 2.570828 3.564170 2.255002 3.421030 14 C 2.350662 2.666892 2.309343 4.537334 5.927720 15 O 3.502630 2.254310 1.200546 2.268493 4.398853 16 N 3.560286 4.012075 3.538475 5.863182 7.234156 17 H 1.071533 2.088593 3.362115 3.550400 3.830603 18 O 2.355117 3.608636 4.139671 5.581405 6.266008 19 H 4.323835 4.532592 3.769213 6.216322 7.761637 20 C 4.101535 4.910772 4.733009 6.876102 8.009581 21 C 3.588225 4.703329 4.931910 6.709792 7.537870 22 C 4.678007 5.907369 6.261917 7.891773 8.517136 23 C 5.492723 6.281931 5.999146 8.224925 9.384620 24 C 5.929371 7.079836 7.255531 9.082195 9.814515 25 H 4.743042 6.070183 6.644269 7.985636 8.372736 26 C 6.257073 7.230570 7.139607 9.220778 10.190786 27 O 6.453830 7.046391 6.516722 8.890852 10.222037 28 H 6.813323 8.021167 8.274451 10.012780 10.628128 29 H 7.311333 8.247676 8.078073 10.225400 11.235580 30 C 6.547504 6.870598 6.086210 8.543532 10.086868 31 C 8.063887 8.332271 7.461207 9.929696 11.529433 32 H 6.209839 6.452965 5.621312 8.029984 9.770443 33 H 6.205003 6.422734 5.579739 8.057950 9.496873 34 N 8.639853 8.686577 7.636018 10.076133 11.823678 35 H 8.519661 8.851105 8.034772 10.513532 11.940916 36 H 8.525121 8.872788 8.061616 10.491123 12.155881 37 H 8.475602 8.444776 7.348136 9.728181 11.632063 38 H 8.472846 8.426157 7.323447 9.753389 11.425612 11 12 13 14 15 11 H 0.000000 12 H 1.762498 0.000000 13 H 4.032329 3.575564 0.000000 14 C 4.901070 4.803030 4.784347 0.000000 15 O 3.360646 4.329413 3.886699 3.410680 0.000000 16 N 6.133537 6.017903 6.044655 1.345648 4.527120 17 H 3.797387 2.622562 2.773557 3.357265 4.337260 18 O 5.706751 4.809843 4.984457 2.436860 5.337496 19 H 6.542053 6.659233 6.617661 1.978015 4.566766 20 C 7.047278 6.623338 6.712170 2.424301 5.808929 21 C 6.817256 6.057054 6.211324 2.787652 6.106397 22 C 7.925267 6.969647 7.168672 4.158557 7.446273 23 C 8.366668 7.972865 8.062678 3.716033 7.010224 24 C 9.109623 8.256824 8.441017 5.012193 8.405358 25 H 7.976301 6.817075 7.055975 4.743818 7.841201 26 C 9.296396 8.686266 8.822872 4.831289 8.213370 27 O 9.063325 8.889659 8.943115 4.383275 7.387720 28 H 10.001709 9.042597 9.250310 6.057901 9.435972 29 H 10.293980 9.728942 9.859740 5.775945 9.113113 30 C 8.817464 8.912564 8.860304 4.258146 6.780085 31 C 10.201224 10.383941 10.315003 5.756036 8.046258 32 H 8.591248 8.715148 8.261465 3.934977 6.263441 33 H 8.117324 8.329363 8.610087 3.900009 6.231225 34 N 10.424569 10.836283 10.684147 6.290282 8.017196 35 H 10.557866 10.706160 10.949379 6.254779 8.660797 36 H 10.919405 11.005007 10.682844 6.277188 8.680529 37 H 10.298202 10.749229 10.295329 6.155803 7.656535 38 H 9.943845 10.467096 10.555189 6.136916 7.638539 16 17 18 19 20 16 N 0.000000 17 H 4.473540 0.000000 18 O 2.756565 2.646544 0.000000 19 H 0.990341 5.303589 3.745050 0.000000 20 C 1.411987 4.791281 2.411902 2.109570 0.000000 21 C 2.401616 4.000844 1.362400 3.315388 1.403869 22 C 3.683469 4.858348 2.323030 4.520203 2.431653 23 C 2.486204 6.154006 3.658431 2.748073 1.392500 24 C 4.202584 6.202586 3.597910 4.838618 2.793730 25 H 4.512547 4.681526 2.510343 5.415534 3.390298 26 C 3.738026 6.738222 4.099898 4.126016 2.408689 27 O 3.039785 7.227891 4.874121 2.831813 2.472811 28 H 5.276686 6.976188 4.458662 5.903194 3.867981 29 H 4.594160 7.809898 5.172900 4.821070 3.362162 30 C 2.991041 7.453884 5.420310 2.345684 3.082226 31 C 4.511523 8.978292 6.914866 3.804169 4.537147 32 H 2.798922 7.136963 5.272286 2.099898 3.109359 33 H 2.744268 7.151751 5.308347 2.006510 3.135739 34 N 5.205494 9.626439 7.828230 4.326251 5.558958 35 H 4.980223 9.402892 7.248608 4.355495 4.863432 36 H 5.011758 9.394691 7.227663 4.398211 4.851888 37 H 5.170491 9.475265 7.813190 4.262568 5.646524 38 H 5.144187 9.485104 7.833074 4.223877 5.657331 21 22 23 24 25 21 C 0.000000 22 C 1.372010 0.000000 23 C 2.397842 2.793538 0.000000 24 C 2.377269 1.388478 2.414382 0.000000 25 H 2.110953 1.073070 3.866127 2.160596 0.000000 26 C 2.738627 2.391413 1.397755 1.372191 3.376678 27 O 3.697988 4.139623 1.356605 3.577233 5.212605 28 H 3.352772 2.137801 3.385399 1.074273 2.496664 29 H 3.811327 3.375573 2.114208 2.140028 4.284789 30 C 4.470692 5.209388 2.479685 4.865394 6.267793 31 C 5.893235 6.477106 3.684873 5.900452 7.549379 32 H 4.457257 5.308823 2.801184 5.122684 6.327397 33 H 4.511976 5.395469 2.853166 5.223371 6.418877 34 N 6.956664 7.697500 4.932358 7.245505 8.760239 35 H 6.163583 6.629022 3.886465 5.939090 7.694751 36 H 6.130591 6.568238 3.856492 5.862161 7.628376 37 H 7.028216 7.842629 5.159421 7.486955 8.884855 38 H 7.056548 7.891230 5.181301 7.543875 8.939156 26 27 28 29 30 26 C 0.000000 27 O 2.289632 0.000000 28 H 2.124192 4.413776 0.000000 29 H 1.073115 2.422407 2.472843 0.000000 30 C 3.648874 1.403793 5.764593 3.812264 0.000000 31 C 4.564561 2.354472 6.661189 4.378572 1.525427 32 H 4.024713 2.057108 6.060503 4.310534 1.086709 33 H 4.114796 2.057610 6.173234 4.404390 1.086420 34 N 5.940880 3.673865 8.054575 5.817263 2.499975 35 H 4.590269 2.566538 6.619656 4.270699 2.135443 36 H 4.521063 2.572941 6.527309 4.186814 2.135577 37 H 6.234044 4.005411 8.332340 6.196523 2.750371 38 H 6.281476 4.002281 8.400336 6.249655 2.751562 31 32 33 34 35 31 C 0.000000 32 H 2.149183 0.000000 33 H 2.146241 1.773686 0.000000 34 N 1.448098 2.764388 2.755373 0.000000 35 H 1.083466 3.033992 2.472288 2.070153 0.000000 36 H 1.083462 2.470931 3.032064 2.070275 1.742409 37 H 2.047703 2.605923 3.098957 1.001669 2.923472 38 H 2.047670 3.112126 2.597381 1.001637 2.391300 36 37 38 36 H 0.000000 37 H 2.392634 0.000000 38 H 2.923474 1.621428 0.000000 Stoichiometry C14H16N4O4 Framework group C1[X(C14H16N4O4)] Deg. of freedom 108 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.696627 -0.490510 0.091224 2 6 0 5.281561 -0.230069 -1.288566 3 8 0 5.167660 0.494862 0.960118 4 7 0 1.137827 -1.568800 0.029491 5 6 0 1.281787 0.827240 0.024686 6 6 0 2.606420 0.747996 0.056074 7 7 0 3.230720 -0.475948 0.064697 8 6 0 2.503463 -1.668501 0.093797 9 1 0 4.955669 -1.477538 0.429097 10 1 0 6.361209 -0.169322 -1.221625 11 1 0 5.014740 -1.035198 -1.962876 12 1 0 4.916818 0.704707 -1.699173 13 1 0 4.921921 0.272973 1.850226 14 6 0 0.565352 -0.416543 -0.003107 15 8 0 3.071915 -2.720572 0.200197 16 7 0 -0.777387 -0.352482 -0.064077 17 1 0 3.238230 1.612336 0.099822 18 8 0 0.624197 2.019421 0.026957 19 1 0 -1.237432 -1.229315 -0.046860 20 6 0 -1.492409 0.864763 -0.036407 21 6 0 -0.737757 2.047765 0.006667 22 6 0 -1.320900 3.289484 0.028768 23 6 0 -2.880507 0.973434 -0.057197 24 6 0 -2.706173 3.380710 0.004984 25 1 0 -0.690858 4.157447 0.062948 26 6 0 -3.469222 2.240988 -0.036228 27 8 0 -3.799003 -0.023615 -0.108557 28 1 0 -3.180140 4.344641 0.020918 29 1 0 -4.541426 2.281566 -0.053742 30 6 0 -3.576174 -1.406237 -0.011928 31 6 0 -4.945594 -2.078193 -0.021521 32 1 0 -3.057955 -1.648756 0.911961 33 1 0 -2.993879 -1.763025 -0.856880 34 7 0 -4.903818 -3.523227 0.062850 35 1 0 -5.464897 -1.795129 -0.929319 36 1 0 -5.526308 -1.695223 0.809139 37 1 0 -4.469273 -3.839418 0.908152 38 1 0 -4.414816 -3.932279 -0.709698 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4714128 0.1534904 0.1186354 Standard basis: 6-31G(d) (6D, 7F) There are 362 symmetry adapted cartesian basis functions of A symmetry. There are 362 symmetry adapted basis functions of A symmetry. 362 basis functions, 680 primitive gaussians, 362 cartesian basis functions 80 alpha electrons 80 beta electrons nuclear repulsion energy 1797.9332747701 Hartrees. NAtoms= 38 NActive= 38 NUniq= 38 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 362 RedAO= T EigKep= 3.11D-04 NBF= 362 NBsUse= 362 1.00D-06 EigRej= -1.00D+00 NBFU= 362 Initial guess from the checkpoint file: "gau.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999952 0.009546 0.000369 -0.002078 Ang= 1.12 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1056.69159460 A.U. after 14 cycles NFock= 14 Conv=0.24D-08 -V/T= 2.0014 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002843603 0.001893051 0.001847176 2 6 0.000798578 -0.001916141 -0.001981282 3 8 0.000662556 0.003270365 0.000604197 4 7 0.000016605 -0.000743799 0.001025052 5 6 -0.000084201 0.002957575 -0.000813153 6 6 0.002512009 0.001969618 0.001094972 7 7 -0.008966839 -0.004233940 -0.000852676 8 6 0.001303413 -0.000851698 -0.005645051 9 1 0.002299126 -0.001637646 -0.000347811 10 1 0.000607764 0.000472934 -0.000382327 11 1 -0.000582636 0.000145101 -0.000692839 12 1 -0.000691877 -0.000297161 -0.000442995 13 1 0.001217979 -0.000533145 0.000799883 14 6 -0.000403639 0.000173201 0.000672525 15 8 -0.000518244 -0.000846570 0.004483188 16 7 -0.001262693 -0.000098666 -0.000698112 17 1 -0.000200508 0.001186301 0.000415239 18 8 -0.000828479 -0.000612695 0.000471993 19 1 -0.000056477 0.000184585 0.000204068 20 6 0.000684211 -0.001923931 0.000926659 21 6 0.000435100 0.002676551 -0.001187669 22 6 -0.001418903 0.000792420 -0.000194313 23 6 -0.001908261 0.000669827 -0.001005214 24 6 0.001124160 -0.001234005 0.000377810 25 1 0.000047513 0.000025073 0.000050574 26 6 0.001837676 0.000879225 -0.000417251 27 8 -0.000081817 -0.001103439 0.002030760 28 1 -0.000026413 0.000053662 -0.000006674 29 1 0.000009564 -0.000133217 0.000061516 30 6 0.000331415 -0.000777859 -0.000557766 31 6 0.000178230 0.000106340 -0.000167622 32 1 0.000395568 -0.000266240 0.000180167 33 1 0.000025297 0.000125425 -0.000020137 34 7 0.000235742 -0.000403842 0.000114363 35 1 -0.000054069 -0.000123160 -0.000118557 36 1 -0.000063010 0.000033205 0.000157766 37 1 -0.000193767 0.000199219 0.000377423 38 1 -0.000224278 -0.000076525 -0.000363883 ------------------------------------------------------------------- Cartesian Forces: Max 0.008966839 RMS 0.001528950 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008365103 RMS 0.001203350 Search for a local minimum. Step number 13 out of a maximum of 211 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 12 13 DE= -9.64D-05 DEPred=-7.40D-04 R= 1.30D-01 Trust test= 1.30D-01 RLast= 5.47D-01 DXMaxT set to 2.76D+00 ITU= 0 1 1 1 1 0 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00184 0.00291 0.00312 0.00638 0.00847 Eigenvalues --- 0.00862 0.01245 0.01314 0.01381 0.01509 Eigenvalues --- 0.01569 0.01756 0.01769 0.01875 0.01887 Eigenvalues --- 0.01990 0.02093 0.02120 0.02145 0.02195 Eigenvalues --- 0.02339 0.02342 0.02524 0.02568 0.02700 Eigenvalues --- 0.03800 0.03983 0.05191 0.05382 0.05441 Eigenvalues --- 0.05512 0.05599 0.05959 0.06120 0.08109 Eigenvalues --- 0.08633 0.09684 0.11163 0.13042 0.13562 Eigenvalues --- 0.14868 0.15716 0.15930 0.15982 0.15999 Eigenvalues --- 0.16000 0.16006 0.16028 0.16057 0.16182 Eigenvalues --- 0.16440 0.17897 0.21444 0.21889 0.22112 Eigenvalues --- 0.22339 0.23174 0.23238 0.23707 0.23728 Eigenvalues --- 0.24394 0.24888 0.24946 0.25031 0.25317 Eigenvalues --- 0.25769 0.27689 0.28755 0.29176 0.32116 Eigenvalues --- 0.33503 0.33619 0.33673 0.33686 0.33786 Eigenvalues --- 0.33846 0.33896 0.35079 0.35871 0.36166 Eigenvalues --- 0.36593 0.37247 0.37625 0.38379 0.38765 Eigenvalues --- 0.38956 0.39078 0.39313 0.39899 0.40966 Eigenvalues --- 0.41802 0.42771 0.42894 0.43352 0.44609 Eigenvalues --- 0.45892 0.46329 0.46896 0.49737 0.51635 Eigenvalues --- 0.54625 0.56521 0.57084 0.57603 0.58447 Eigenvalues --- 0.69933 0.83748 0.97461 RFO step: Lambda=-3.19387616D-03 EMin= 1.83898151D-03 Quartic linear search produced a step of -0.45577. Iteration 1 RMS(Cart)= 0.09685362 RMS(Int)= 0.00591088 Iteration 2 RMS(Cart)= 0.00811308 RMS(Int)= 0.00147611 Iteration 3 RMS(Cart)= 0.00008709 RMS(Int)= 0.00147538 Iteration 4 RMS(Cart)= 0.00000024 RMS(Int)= 0.00147538 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87450 -0.00334 -0.00238 -0.00188 -0.00426 2.87023 R2 2.63737 -0.00342 -0.00263 -0.00088 -0.00351 2.63386 R3 2.77075 0.00413 -0.00042 0.01214 0.01172 2.78247 R4 2.03133 0.00145 0.00181 -0.00487 -0.00306 2.02827 R5 2.04738 -0.00000 -0.00009 0.00053 0.00043 2.04781 R6 2.04765 -0.00031 0.00054 -0.00123 -0.00069 2.04696 R7 2.04880 0.00045 0.00126 -0.00628 -0.00502 2.04378 R8 1.79466 -0.00082 0.00003 0.00143 0.00146 1.79611 R9 2.59040 -0.00033 0.00083 -0.00119 -0.00059 2.58981 R10 2.43216 -0.00034 -0.00115 0.00036 -0.00156 2.43061 R11 2.50837 0.00195 -0.00035 0.00809 0.00803 2.51640 R12 2.71296 -0.00119 0.00080 -0.00744 -0.00730 2.70565 R13 2.57289 0.00100 0.00006 -0.00046 -0.00041 2.57248 R14 2.59647 -0.00206 -0.00131 -0.00864 -0.00915 2.58732 R15 2.02490 -0.00097 0.00043 -0.00382 -0.00339 2.02151 R16 2.64017 -0.00134 -0.00127 0.00599 0.00515 2.64532 R17 2.26870 -0.00148 0.00059 -0.00487 -0.00428 2.26443 R18 2.54291 -0.00029 0.00130 -0.00340 -0.00220 2.54071 R19 1.87147 0.00008 0.00020 -0.00167 -0.00146 1.87001 R20 2.66827 -0.00114 0.00049 -0.00761 -0.00711 2.66116 R21 2.57456 0.00008 -0.00052 0.00553 0.00511 2.57968 R22 2.65293 -0.00268 -0.00020 -0.00333 -0.00343 2.64950 R23 2.63144 -0.00120 -0.00195 0.00212 0.00017 2.63161 R24 2.59272 0.00035 -0.00220 0.00282 0.00061 2.59334 R25 2.62384 -0.00139 0.00034 -0.00126 -0.00091 2.62293 R26 2.02781 -0.00002 0.00003 -0.00042 -0.00039 2.02742 R27 2.64137 -0.00196 0.00051 -0.00277 -0.00226 2.63912 R28 2.56361 -0.00266 0.00031 -0.00820 -0.00789 2.55572 R29 2.59307 0.00029 -0.00260 0.00450 0.00191 2.59497 R30 2.03008 0.00001 -0.00004 0.00013 0.00010 2.03018 R31 2.02789 -0.00010 0.00006 -0.00081 -0.00075 2.02714 R32 2.65278 -0.00003 -0.00055 0.00227 0.00172 2.65451 R33 2.88264 -0.00019 -0.00065 0.00207 0.00142 2.88406 R34 2.05358 0.00019 0.00006 0.00086 0.00092 2.05450 R35 2.05304 0.00002 0.00004 -0.00088 -0.00084 2.05220 R36 2.73651 -0.00035 0.00006 -0.00263 -0.00257 2.73394 R37 2.04745 -0.00011 0.00016 -0.00069 -0.00053 2.04692 R38 2.04745 -0.00009 0.00019 -0.00088 -0.00069 2.04676 R39 1.89288 -0.00046 0.00035 -0.00268 -0.00233 1.89055 R40 1.89282 -0.00043 0.00035 -0.00262 -0.00227 1.89055 A1 1.89027 -0.00130 -0.00152 0.00706 0.00526 1.89553 A2 1.94588 0.00032 -0.00646 0.04816 0.04165 1.98753 A3 1.92801 -0.00020 0.00603 -0.03534 -0.02972 1.89828 A4 1.91950 0.00109 -0.00238 -0.00690 -0.00961 1.90990 A5 1.95118 -0.00062 0.00396 -0.02850 -0.02474 1.92644 A6 1.82941 0.00079 0.00024 0.01590 0.01636 1.84577 A7 1.91427 -0.00010 -0.00441 0.01151 0.00704 1.92131 A8 1.92045 -0.00088 0.00362 -0.01680 -0.01318 1.90727 A9 1.94099 -0.00079 -0.00280 0.01496 0.01213 1.95312 A10 1.90233 0.00044 0.00211 -0.01739 -0.01533 1.88700 A11 1.88631 0.00071 0.00340 -0.00793 -0.00459 1.88172 A12 1.89876 0.00068 -0.00182 0.01520 0.01341 1.91217 A13 1.90840 0.00036 0.00355 -0.02706 -0.02351 1.88488 A14 2.10532 -0.00010 -0.00052 0.00444 0.00199 2.10731 A15 2.03392 0.00022 0.00059 -0.00156 -0.00139 2.03253 A16 2.13438 -0.00031 0.00006 -0.00406 -0.00364 2.13074 A17 2.11486 0.00009 -0.00064 0.00548 0.00473 2.11959 A18 2.10222 0.00001 -0.00202 0.01209 0.01083 2.11305 A19 2.14269 -0.00033 0.00030 -0.00183 -0.00184 2.14085 A20 2.03799 0.00034 0.00173 -0.01036 -0.00907 2.02892 A21 2.05244 0.00837 0.00031 0.06585 0.05569 2.10812 A22 2.10782 -0.00787 -0.00295 -0.04757 -0.05803 2.04978 A23 2.12231 -0.00047 0.00271 -0.01038 -0.01511 2.10720 A24 2.04376 0.00100 -0.00096 0.00807 0.00596 2.04972 A25 2.14077 0.00180 0.00053 -0.00170 -0.00157 2.13920 A26 2.09831 -0.00273 0.00045 -0.00468 -0.00477 2.09354 A27 2.15696 -0.00065 0.00035 -0.00354 -0.00461 2.15235 A28 2.08014 0.00087 0.00074 0.00253 0.00428 2.08442 A29 2.04608 -0.00022 -0.00110 0.00104 0.00030 2.04638 A30 2.00489 0.00018 -0.00088 0.00222 0.00127 2.00617 A31 2.14772 -0.00021 0.00138 -0.00263 -0.00176 2.14596 A32 2.12668 0.00005 -0.00034 0.00337 0.00298 2.12966 A33 2.09557 -0.00053 0.00145 -0.00629 -0.00503 2.09054 A34 2.04299 0.00108 -0.00088 0.00625 0.00530 2.04829 A35 2.17947 -0.00123 0.00168 -0.00798 -0.00624 2.17323 A36 2.06071 0.00015 -0.00081 0.00173 0.00093 2.06164 A37 2.11800 -0.00020 -0.00012 -0.00243 -0.00255 2.11545 A38 2.03027 0.00020 -0.00021 0.00113 0.00093 2.03121 A39 2.13491 0.00000 0.00034 0.00129 0.00160 2.13651 A40 2.07514 -0.00013 0.00036 -0.00263 -0.00228 2.07287 A41 2.07488 0.00002 0.00031 0.00196 0.00228 2.07716 A42 2.13316 0.00011 -0.00067 0.00066 0.00000 2.13316 A43 2.08335 0.00056 0.00064 -0.00195 -0.00134 2.08201 A44 2.23715 -0.00237 0.00259 -0.01359 -0.01100 2.22615 A45 1.96265 0.00181 -0.00323 0.01560 0.01237 1.97502 A46 2.09525 -0.00018 -0.00044 0.00103 0.00060 2.09585 A47 2.09310 0.00015 -0.00049 -0.00026 -0.00075 2.09235 A48 2.09483 0.00003 0.00092 -0.00077 0.00015 2.09498 A49 2.11701 -0.00040 -0.00010 0.00054 0.00044 2.11745 A50 2.04303 0.00031 -0.00120 0.00240 0.00120 2.04423 A51 2.12315 0.00010 0.00130 -0.00294 -0.00165 2.12150 A52 2.23166 -0.00282 0.00400 -0.01338 -0.00938 2.22228 A53 1.86599 -0.00036 -0.00172 0.00291 0.00118 1.86718 A54 1.93266 0.00010 0.00068 -0.00316 -0.00249 1.93017 A55 1.93371 0.00012 -0.00005 0.00385 0.00379 1.93750 A56 1.91255 0.00026 -0.00068 0.00792 0.00724 1.91979 A57 1.90880 0.00009 0.00097 -0.00687 -0.00589 1.90291 A58 1.90957 -0.00019 0.00076 -0.00445 -0.00368 1.90589 A59 1.99688 -0.00010 -0.00053 0.00386 0.00333 2.00021 A60 1.89701 -0.00001 0.00004 -0.00097 -0.00094 1.89608 A61 1.89720 0.00004 0.00043 -0.00349 -0.00307 1.89413 A62 1.90006 0.00009 -0.00000 0.00199 0.00199 1.90205 A63 1.90024 0.00008 0.00010 0.00120 0.00131 1.90155 A64 1.86829 -0.00009 -0.00002 -0.00306 -0.00308 1.86521 A65 1.95701 0.00007 -0.00052 0.00322 0.00270 1.95970 A66 1.95699 0.00007 -0.00049 0.00275 0.00225 1.95924 A67 1.88618 -0.00008 -0.00037 0.00065 0.00027 1.88645 D1 0.94980 -0.00037 0.03186 0.01255 0.04438 0.99417 D2 3.04230 -0.00044 0.03393 -0.01213 0.02178 3.06408 D3 -1.13573 -0.00069 0.03222 0.00553 0.03769 -1.09804 D4 3.06397 0.00032 0.02401 0.03869 0.06297 3.12694 D5 -1.12671 0.00025 0.02608 0.01401 0.04037 -1.08634 D6 0.97844 0.00000 0.02437 0.03167 0.05629 1.03473 D7 -1.19248 0.00137 0.02406 0.06568 0.08950 -1.10297 D8 0.90003 0.00130 0.02613 0.04099 0.06691 0.96693 D9 3.00518 0.00105 0.02442 0.05866 0.08282 3.08800 D10 -2.99091 0.00132 0.06866 0.01782 0.08637 -2.90454 D11 1.16187 0.00108 0.07895 -0.04166 0.03749 1.19936 D12 -0.86278 -0.00020 0.07777 -0.03987 0.03781 -0.82497 D13 -1.38394 0.00134 0.08350 0.06529 0.14925 -1.23468 D14 1.79505 0.00040 0.08103 -0.17091 -0.08985 1.70521 D15 0.71310 0.00065 0.07597 0.10081 0.17704 0.89014 D16 -2.39109 -0.00029 0.07350 -0.13539 -0.06206 -2.45315 D17 2.81307 0.00093 0.07955 0.07263 0.15211 2.96518 D18 -0.29112 -0.00001 0.07709 -0.16356 -0.08699 -0.37812 D19 -0.04581 -0.00040 0.00337 0.12674 0.12941 0.08360 D20 3.06790 0.00266 0.00448 0.19641 0.19827 -3.01702 D21 -0.00053 0.00046 -0.00226 -0.02134 -0.02284 -0.02337 D22 -3.13982 0.00023 0.00067 -0.03567 -0.03435 3.10902 D23 -0.00321 -0.00014 -0.00151 0.00581 0.00276 -0.00045 D24 -3.11808 -0.00054 -0.00196 0.01064 0.00610 -3.11198 D25 3.13129 0.00002 -0.00008 -0.01635 -0.01675 3.11454 D26 0.01643 -0.00038 -0.00053 -0.01152 -0.01341 0.00302 D27 0.02651 -0.00020 0.00128 -0.04889 -0.04692 -0.02041 D28 -3.11735 0.00002 -0.00158 -0.03482 -0.03564 3.13020 D29 -3.10808 -0.00036 -0.00014 -0.02695 -0.02751 -3.13559 D30 0.03125 -0.00014 -0.00300 -0.01288 -0.01623 0.01502 D31 -3.13074 -0.00005 -0.00001 0.01220 0.01141 -3.11932 D32 0.00344 0.00011 0.00149 -0.01100 -0.00908 -0.00564 D33 3.13498 -0.00056 0.00038 -0.13297 -0.13879 2.99620 D34 -0.04434 0.00022 0.00276 0.10448 0.10729 0.06295 D35 -0.03178 -0.00020 0.00079 -0.13742 -0.14184 -0.17362 D36 3.07208 0.00058 0.00317 0.10004 0.10423 -3.10687 D37 -3.11165 0.00122 -0.00105 0.07696 0.06789 -3.04376 D38 0.05711 -0.00184 -0.00214 0.00904 0.00087 0.05798 D39 0.06886 0.00006 -0.00356 -0.17041 -0.17261 -0.10375 D40 -3.04557 -0.00300 -0.00465 -0.23833 -0.23963 2.99798 D41 0.03651 0.00009 -0.00214 0.00946 0.00749 0.04400 D42 3.08494 0.00032 -0.00024 0.04509 0.04503 3.12997 D43 -3.10292 -0.00012 0.00059 -0.00396 -0.00332 -3.10624 D44 -0.05449 0.00011 0.00249 0.03168 0.03422 -0.02027 D45 0.04242 -0.00003 -0.00058 -0.02595 -0.02643 0.01600 D46 -3.10659 -0.00009 -0.00121 -0.02646 -0.02764 -3.13422 D47 3.08449 0.00022 0.00143 0.01203 0.01361 3.09810 D48 -0.06452 0.00016 0.00081 0.01152 0.01240 -0.05212 D49 -0.01631 -0.00006 0.00054 0.01706 0.01735 0.00104 D50 3.12680 0.00004 -0.00062 0.02337 0.02256 -3.13383 D51 -0.00508 0.00001 -0.00102 0.00048 -0.00058 -0.00566 D52 3.13490 -0.00009 0.00021 -0.00622 -0.00610 3.12880 D53 -3.13978 0.00008 -0.00044 0.00099 0.00059 -3.13919 D54 0.00021 -0.00003 0.00078 -0.00570 -0.00494 -0.00473 D55 -3.13291 0.00004 0.00022 -0.00306 -0.00278 -3.13569 D56 -0.00213 0.00011 0.00051 0.00413 0.00465 0.00252 D57 0.00120 -0.00001 -0.00041 -0.00355 -0.00398 -0.00278 D58 3.13198 0.00006 -0.00012 0.00364 0.00345 3.13543 D59 3.13772 -0.00005 0.00077 0.00174 0.00248 3.14020 D60 -0.00291 -0.00004 0.00048 0.00129 0.00173 -0.00118 D61 -0.00234 0.00005 -0.00040 0.00813 0.00776 0.00542 D62 3.14022 0.00007 -0.00069 0.00767 0.00701 -3.13596 D63 0.00307 -0.00003 -0.00036 -0.00116 -0.00154 0.00153 D64 -3.14071 -0.00001 0.00010 -0.00390 -0.00381 3.13866 D65 -3.13952 -0.00005 -0.00006 -0.00069 -0.00076 -3.14028 D66 -0.00012 -0.00002 0.00041 -0.00343 -0.00303 -0.00315 D67 -0.00046 0.00003 -0.00032 0.01044 0.01015 0.00969 D68 3.14118 0.00001 -0.00046 0.00589 0.00544 -3.13657 D69 -3.13285 -0.00000 -0.00060 0.00449 0.00387 -3.12898 D70 0.00878 -0.00003 -0.00074 -0.00007 -0.00084 0.00794 D71 0.12776 0.00024 -0.01116 0.03617 0.02502 0.15278 D72 -3.02403 0.00030 -0.01087 0.04287 0.03201 -2.99202 D73 -0.00171 -0.00001 0.00072 -0.00810 -0.00739 -0.00910 D74 3.13984 0.00002 0.00087 -0.00333 -0.00247 3.13736 D75 -3.14112 -0.00004 0.00026 -0.00535 -0.00511 3.13696 D76 0.00043 -0.00001 0.00040 -0.00059 -0.00019 0.00024 D77 3.06727 -0.00036 0.01323 -0.09580 -0.08257 2.98470 D78 0.98479 -0.00051 0.01471 -0.10536 -0.09064 0.89415 D79 -1.13736 -0.00041 0.01333 -0.10018 -0.08685 -1.22421 D80 3.13455 -0.00003 0.00091 -0.00143 -0.00053 3.13403 D81 1.00702 -0.00007 0.00124 -0.00591 -0.00467 1.00235 D82 -1.02073 0.00002 0.00100 0.00015 0.00115 -1.01959 D83 -1.05319 0.00001 0.00033 0.00091 0.00125 -1.05195 D84 3.10246 -0.00002 0.00066 -0.00357 -0.00290 3.09956 D85 1.07471 0.00007 0.00043 0.00249 0.00292 1.07762 D86 1.03995 -0.00001 0.00144 -0.00392 -0.00248 1.03747 D87 -1.08759 -0.00005 0.00176 -0.00839 -0.00663 -1.09421 D88 -3.11534 0.00004 0.00153 -0.00234 -0.00081 -3.11615 D89 1.06133 0.00002 -0.00002 -0.00109 -0.00111 1.06022 D90 -1.06430 0.00001 0.00121 -0.00630 -0.00510 -1.06940 D91 -3.09599 -0.00001 -0.00033 0.00177 0.00145 -3.09453 D92 1.06157 -0.00001 0.00090 -0.00344 -0.00254 1.05903 D93 -1.06490 -0.00002 -0.00029 -0.00011 -0.00041 -1.06531 D94 3.09265 -0.00002 0.00093 -0.00532 -0.00439 3.08825 Item Value Threshold Converged? Maximum Force 0.008365 0.000450 NO RMS Force 0.001203 0.000300 NO Maximum Displacement 0.595505 0.001800 NO RMS Displacement 0.095655 0.001200 NO Predicted change in Energy=-2.367828D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 6.962315 -5.181245 2.189189 2 6 0 7.102614 -5.310799 3.695997 3 8 0 6.786558 -6.453545 1.647912 4 7 0 5.114483 -2.146082 1.155900 5 6 0 3.543620 -3.867719 1.699896 6 6 0 4.551243 -4.708640 1.925201 7 7 0 5.851904 -4.311519 1.766596 8 6 0 6.160093 -2.986871 1.435112 9 1 0 7.852839 -4.728106 1.797223 10 1 0 7.925501 -5.973251 3.937500 11 1 0 7.318005 -4.337624 4.120108 12 1 0 6.208422 -5.714314 4.151281 13 1 0 6.911454 -6.392471 0.707672 14 6 0 3.898233 -2.542968 1.288498 15 8 0 7.300040 -2.617650 1.443992 16 7 0 2.892832 -1.684576 1.043606 17 1 0 4.399357 -5.728386 2.210484 18 8 0 2.242532 -4.249279 1.821188 19 1 0 3.175358 -0.789003 0.731567 20 6 0 1.535474 -2.043586 1.152177 21 6 0 1.246087 -3.355440 1.553491 22 6 0 -0.039248 -3.811055 1.707206 23 6 0 0.469266 -1.184439 0.898472 24 6 0 -1.091015 -2.942711 1.449726 25 1 0 -0.197980 -4.824363 2.021927 26 6 0 -0.837347 -1.654489 1.047459 27 8 0 0.527959 0.109981 0.511051 28 1 0 -2.104398 -3.281369 1.561712 29 1 0 -1.632023 -0.964896 0.838482 30 6 0 1.667363 0.829643 0.114773 31 6 0 1.180518 2.166919 -0.436489 32 1 0 2.213920 0.287785 -0.653121 33 1 0 2.325178 1.013110 0.959144 34 7 0 2.232724 3.051326 -0.887860 35 1 0 0.603861 2.668466 0.331109 36 1 0 0.505353 1.973934 -1.261116 37 1 0 2.771300 2.652112 -1.630447 38 1 0 2.859602 3.302120 -0.149618 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.518861 0.000000 3 O 1.393779 2.366519 0.000000 4 N 3.700593 4.518871 4.646735 0.000000 5 C 3.694893 4.328202 4.147992 2.393236 0.000000 6 C 2.471096 3.163513 2.849248 2.734185 1.331620 7 N 1.472420 2.507075 2.340072 2.367670 2.351506 8 C 2.455091 3.376476 3.529245 1.370469 2.773434 9 H 1.073315 2.123137 2.033812 3.817950 4.395350 10 H 2.147461 1.083655 2.601939 5.503303 5.351730 11 H 2.136974 1.083205 3.297168 4.294752 4.508239 12 H 2.168484 1.081521 2.673492 4.785529 4.064525 13 H 1.914301 3.183810 0.950463 4.632692 4.324487 14 C 4.142505 4.870832 4.874855 1.286221 1.431770 15 O 2.690984 3.516185 3.875480 2.254336 3.967221 16 N 5.486324 6.156861 6.186223 2.271857 2.370729 17 H 2.620796 3.112672 2.557551 3.802165 2.110703 18 O 4.824970 5.316214 5.053413 3.621346 1.361297 19 H 5.979758 6.682651 6.779933 2.404564 3.248350 20 C 6.353810 6.938210 6.875127 3.580479 2.767691 21 C 6.034314 6.535494 6.348542 4.072482 2.358500 22 C 7.150638 7.563777 7.319692 5.443990 3.583324 23 C 7.733053 8.297850 8.260346 4.750692 4.158597 24 C 8.391303 8.819815 8.626783 6.263319 4.732660 25 H 7.171135 7.505852 7.181775 6.012110 3.875364 26 C 8.635757 9.133803 9.028588 5.973082 4.951459 27 O 8.497892 9.096968 9.140152 5.151879 5.131244 28 H 9.284856 9.666583 9.440298 7.318866 5.680054 29 H 9.667712 10.165931 10.082308 6.856479 5.996307 30 C 8.274690 8.948305 9.033355 4.671351 5.300771 31 C 9.711791 10.395428 10.492131 6.050930 6.823874 32 H 7.780506 8.611522 8.464591 4.196371 4.957118 33 H 7.834927 8.384872 8.725208 4.218937 5.084861 34 N 9.980605 10.707600 10.840208 6.284468 7.502541 35 H 10.271337 10.827046 11.098234 6.648749 7.296402 36 H 10.236872 11.007459 10.905887 6.637814 7.219666 37 H 9.670352 10.513764 10.477734 6.023030 7.361784 38 H 9.709261 10.342837 10.668884 6.039186 7.436073 6 7 8 9 10 6 C 0.000000 7 N 1.369153 0.000000 8 C 2.406881 1.399841 0.000000 9 H 3.304133 2.044070 2.455283 0.000000 10 H 4.127252 3.431323 4.277509 2.477187 0.000000 11 H 3.551091 2.772932 3.220947 2.415434 1.754330 12 H 2.951788 2.789562 3.849527 3.036166 1.749603 13 H 3.144561 2.564045 3.562559 2.200781 3.411132 14 C 2.349883 2.678280 2.309666 4.546706 5.916328 15 O 3.487074 2.251747 1.198283 2.210065 4.227156 16 N 3.559845 4.022394 3.538961 5.867937 7.217695 17 H 1.069738 2.077123 3.349224 3.619100 3.933984 18 O 2.356263 3.610321 4.134007 5.630754 6.304521 19 H 4.322196 4.543491 3.772830 6.207333 7.727761 20 C 4.098163 4.914530 4.728313 6.894334 8.002046 21 C 3.590734 4.708827 4.929230 6.752243 7.559828 22 C 4.682498 5.912670 6.259804 7.945699 8.549066 23 C 5.489691 6.285306 5.993518 8.239083 9.368237 24 C 5.931244 7.083655 7.251257 9.126934 9.832128 25 H 4.751617 6.076948 6.644232 8.054530 8.424981 26 C 6.255811 7.233468 7.133701 9.248168 10.187814 27 O 6.434729 7.033523 6.493483 8.872159 10.172015 28 H 6.816654 8.025330 8.270705 10.064546 10.653143 29 H 7.309538 8.250482 8.072263 10.249075 11.226477 30 C 6.501307 6.831578 6.041001 8.484063 10.002845 31 C 8.013281 8.285264 7.406795 9.851432 11.440671 32 H 6.088932 6.343781 5.536820 7.934782 9.638285 33 H 6.215067 6.437504 5.561741 8.013674 9.436284 34 N 8.573559 8.622998 7.568371 9.965687 11.710457 35 H 8.517314 8.850015 8.004584 10.459754 11.886620 36 H 8.436743 8.789742 7.990952 10.404630 12.051637 37 H 8.366092 8.337996 7.258078 9.593674 11.487589 38 H 8.446230 8.401979 7.277088 9.654384 11.331389 11 12 13 14 15 11 H 0.000000 12 H 1.768452 0.000000 13 H 4.004048 3.579468 0.000000 14 C 4.788909 4.856947 4.922960 0.000000 15 O 3.181231 4.255628 3.865546 3.406177 0.000000 16 N 6.007137 6.073678 6.198908 1.344485 4.522656 17 H 3.754915 2.653225 3.001680 3.353815 4.321823 18 O 5.572546 4.827415 5.256617 2.436514 5.327558 19 H 6.421561 6.719569 6.734823 1.977148 4.567767 20 C 6.892669 6.656223 6.929037 2.418801 5.800424 21 C 6.664863 6.077628 6.483468 2.786433 6.099727 22 C 7.760706 6.973469 7.481647 4.157779 7.440339 23 C 8.199192 8.002402 8.286242 3.708846 7.000797 24 C 8.932432 8.262079 8.745913 5.007833 8.397351 25 H 7.818524 6.809416 7.397992 4.745698 7.837340 26 C 9.118671 8.703950 9.088887 4.824233 8.203779 27 O 8.883198 8.912987 9.114250 4.359049 7.360124 28 H 9.820527 9.040357 9.575695 6.054045 9.428564 29 H 10.111744 9.747009 10.122583 5.768584 9.103844 30 C 8.641361 8.929613 8.944884 4.210572 6.736297 31 C 10.036952 10.413514 10.364164 5.704787 7.992299 32 H 8.380323 8.663920 8.279155 3.823605 6.221579 33 H 7.971849 8.398068 8.714345 3.902392 6.177924 34 N 10.273091 10.864417 10.659341 6.229492 7.953144 35 H 10.417367 10.783126 11.046634 6.239273 8.603507 36 H 10.733386 10.996735 10.719655 6.197949 8.635277 37 H 10.129058 10.734955 10.218227 6.064575 7.598160 38 H 9.822098 10.536052 10.542180 6.108353 7.569726 16 17 18 19 20 16 N 0.000000 17 H 4.470305 0.000000 18 O 2.757757 2.644089 0.000000 19 H 0.989566 5.299329 3.745791 0.000000 20 C 1.408225 4.785352 2.410931 2.107158 0.000000 21 C 2.400736 4.000704 1.365105 3.314249 1.402054 22 C 3.682305 4.861139 2.326275 4.518669 2.431410 23 C 2.478886 6.149346 3.659115 2.739920 1.392588 24 C 4.197484 6.203461 3.599672 4.832820 2.792025 25 H 4.513146 4.689171 2.515376 5.415586 3.390287 26 C 3.730302 6.735900 4.100884 4.117118 2.406791 27 O 3.016069 7.208491 4.864089 2.804554 2.462515 28 H 5.271668 6.979085 4.460939 5.897190 3.866328 29 H 4.586319 7.807098 5.173496 4.811786 3.360805 30 C 2.947169 7.406994 5.388703 2.296628 3.057622 31 C 4.467294 8.927667 6.884226 3.752494 4.514223 32 H 2.688868 7.012182 5.167976 2.000299 3.025671 33 H 2.758057 7.163508 5.333168 2.005544 3.162956 34 N 5.157041 9.559152 7.787031 4.273081 5.532272 35 H 4.969508 9.404519 7.263661 4.327476 4.872935 36 H 4.939281 9.302743 7.158685 4.328225 4.798500 37 H 5.096292 9.361414 7.734505 4.193285 5.596413 38 H 5.127575 9.459967 7.828695 4.196841 5.659024 21 22 23 24 25 21 C 0.000000 22 C 1.372334 0.000000 23 C 2.397028 2.794951 0.000000 24 C 2.375533 1.387995 2.414514 0.000000 25 H 2.112463 1.072864 3.867352 2.159986 0.000000 26 C 2.736787 2.392280 1.396561 1.373201 3.377348 27 O 3.689381 4.138482 1.352429 3.580659 5.211284 28 H 3.351314 2.136955 3.385372 1.074325 2.495407 29 H 3.809128 3.375238 2.113578 2.139641 4.283982 30 C 4.445481 5.194656 2.471063 4.860186 6.251762 31 C 5.870329 6.466795 3.676901 5.901355 7.538043 32 H 4.367943 5.239123 2.760200 5.077467 6.253576 33 H 4.538933 5.424268 2.877033 5.249721 6.447630 34 N 6.926780 7.680397 4.923664 7.241549 8.740804 35 H 6.180139 6.655180 3.896780 5.967346 7.722972 36 H 6.072308 6.524847 3.826283 5.836991 7.582209 37 H 6.968099 7.798181 5.139447 7.463711 8.834825 38 H 7.058832 7.902429 5.190511 7.560634 8.950091 26 27 28 29 30 26 C 0.000000 27 O 2.294592 0.000000 28 H 2.125231 4.419779 0.000000 29 H 1.072716 2.434768 2.472295 0.000000 30 C 3.648890 1.404704 5.763700 3.824929 0.000000 31 C 4.569141 2.356832 6.668382 4.398205 1.526176 32 H 3.996829 2.056545 6.024302 4.311076 1.087196 33 H 4.138291 2.060686 6.198934 4.425665 1.085976 34 N 5.942684 3.676232 8.056925 5.834943 2.502155 35 H 4.612828 2.565928 6.652036 4.296269 2.135207 36 H 4.505310 2.572043 6.511326 4.196834 2.133715 37 H 6.224173 4.010115 8.316760 6.210283 2.754244 38 H 6.298285 4.007841 8.420942 6.273632 2.757621 31 32 33 34 35 31 C 0.000000 32 H 2.155457 0.000000 33 H 2.142268 1.771405 0.000000 34 N 1.446737 2.773556 2.752144 0.000000 35 H 1.083184 3.037868 2.469325 2.070183 0.000000 36 H 1.083098 2.476279 3.027293 2.069759 1.739902 37 H 2.047324 2.618373 3.096988 1.000436 2.923313 38 H 2.047022 3.123561 2.598947 1.000437 2.391857 36 37 38 36 H 0.000000 37 H 2.393918 0.000000 38 H 2.922669 1.619618 0.000000 Stoichiometry C14H16N4O4 Framework group C1[X(C14H16N4O4)] Deg. of freedom 108 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.690246 -0.495324 0.083143 2 6 0 5.234721 -0.143550 -1.290444 3 8 0 5.259654 0.364474 1.020769 4 7 0 1.139483 -1.535610 0.017760 5 6 0 1.250690 0.854350 0.075216 6 6 0 2.578168 0.785444 0.154378 7 7 0 3.222784 -0.422213 0.179209 8 6 0 2.507176 -1.617966 0.046413 9 1 0 4.946495 -1.513561 0.305711 10 1 0 6.316761 -0.202641 -1.288125 11 1 0 4.860098 -0.854738 -2.016531 12 1 0 4.958714 0.858518 -1.589387 13 1 0 5.086269 0.011636 1.886115 14 6 0 0.549526 -0.392669 0.017949 15 8 0 3.093643 -2.655471 -0.078174 16 7 0 -0.792348 -0.341898 -0.048654 17 1 0 3.197929 1.654167 0.228904 18 8 0 0.586780 2.042764 0.080252 19 1 0 -1.243508 -1.222610 -0.055125 20 6 0 -1.514586 0.866981 -0.039671 21 6 0 -0.777052 2.057714 0.023216 22 6 0 -1.373807 3.293507 0.022842 23 6 0 -2.902998 0.957151 -0.098681 24 6 0 -2.758647 3.366521 -0.035613 25 1 0 -0.756157 4.169610 0.067436 26 6 0 -3.506894 2.216363 -0.089889 27 8 0 -3.792643 -0.058940 -0.170458 28 1 0 -3.244671 4.324620 -0.034181 29 1 0 -4.578403 2.245226 -0.131776 30 6 0 -3.530454 -1.431990 -0.031956 31 6 0 -4.881222 -2.139484 0.032009 32 1 0 -2.966871 -1.623775 0.877764 33 1 0 -2.972861 -1.809790 -0.883837 34 7 0 -4.802059 -3.577815 0.166125 35 1 0 -5.440477 -1.899474 -0.864047 36 1 0 -5.440474 -1.738480 0.868391 37 1 0 -4.330755 -3.855324 1.003820 38 1 0 -4.335791 -4.005538 -0.608809 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4704248 0.1538591 0.1189630 Standard basis: 6-31G(d) (6D, 7F) There are 362 symmetry adapted cartesian basis functions of A symmetry. There are 362 symmetry adapted basis functions of A symmetry. 362 basis functions, 680 primitive gaussians, 362 cartesian basis functions 80 alpha electrons 80 beta electrons nuclear repulsion energy 1799.1002516720 Hartrees. NAtoms= 38 NActive= 38 NUniq= 38 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 362 RedAO= T EigKep= 3.10D-04 NBF= 362 NBsUse= 362 1.00D-06 EigRej= -1.00D+00 NBFU= 362 Initial guess from the checkpoint file: "gau.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999982 -0.004158 -0.001075 -0.004180 Ang= -0.69 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1056.69119138 A.U. after 14 cycles NFock= 14 Conv=0.38D-08 -V/T= 2.0014 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001814280 -0.007817076 -0.001812843 2 6 -0.000647012 0.002430876 -0.000658106 3 8 -0.002036044 0.001287933 -0.001061192 4 7 0.001213910 0.000229015 -0.002461035 5 6 0.004119517 -0.003458468 -0.000265084 6 6 0.000889311 -0.003454507 -0.000649047 7 7 0.004347313 0.008199517 0.004207446 8 6 -0.004415785 0.003103220 0.006715675 9 1 -0.000610139 0.002629842 -0.001667414 10 1 0.000088325 -0.000249653 -0.002685364 11 1 -0.001801301 0.000405154 0.000798881 12 1 -0.002693862 -0.000104589 0.000480310 13 1 -0.000800293 -0.002696763 0.001833252 14 6 0.000111000 0.000138179 0.001181621 15 8 0.003203768 0.000481462 -0.003726640 16 7 0.001794070 -0.000793793 -0.000899868 17 1 -0.001138639 -0.001480085 0.000462221 18 8 -0.002458590 0.000755990 0.000122870 19 1 0.000255813 0.000125117 0.001157865 20 6 -0.002084872 -0.001759701 0.000589901 21 6 0.002474322 0.000816973 0.000219780 22 6 -0.001451894 0.001289584 -0.000487470 23 6 -0.000846419 -0.002920894 -0.001006716 24 6 0.001164674 -0.001194066 0.000030741 25 1 0.000189061 -0.000132716 -0.000014888 26 6 0.001200326 0.001383959 0.000133342 27 8 -0.000008605 0.002310238 0.001811948 28 1 -0.000025024 0.000202516 -0.000045181 29 1 -0.000285066 0.000186497 0.000019216 30 6 -0.000111985 0.000337652 -0.002182987 31 6 -0.000770329 -0.001360626 -0.000725648 32 1 -0.000802928 0.001648040 -0.000576549 33 1 -0.000094830 -0.000805320 0.001004250 34 7 -0.000381122 0.000182023 0.000201728 35 1 0.000136953 0.000059266 0.000216478 36 1 -0.000140807 0.000231132 -0.000325864 37 1 0.000234665 -0.000365151 -0.000489775 38 1 0.000368238 0.000159224 0.000554143 ------------------------------------------------------------------- Cartesian Forces: Max 0.008199517 RMS 0.001986886 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010773988 RMS 0.001705542 Search for a local minimum. Step number 14 out of a maximum of 211 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 12 14 13 DE= 4.03D-04 DEPred=-2.37D-03 R=-1.70D-01 Trust test=-1.70D-01 RLast= 6.32D-01 DXMaxT set to 1.38D+00 ITU= -1 0 1 1 1 1 0 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00264 0.00311 0.00333 0.00836 0.00862 Eigenvalues --- 0.01045 0.01246 0.01365 0.01394 0.01507 Eigenvalues --- 0.01590 0.01752 0.01782 0.01886 0.01925 Eigenvalues --- 0.02000 0.02094 0.02121 0.02160 0.02196 Eigenvalues --- 0.02339 0.02351 0.02525 0.02571 0.02701 Eigenvalues --- 0.03766 0.03960 0.04897 0.05364 0.05421 Eigenvalues --- 0.05492 0.05669 0.05956 0.06153 0.08402 Eigenvalues --- 0.09309 0.09712 0.11173 0.13064 0.13677 Eigenvalues --- 0.15625 0.15719 0.15962 0.16000 0.16000 Eigenvalues --- 0.16003 0.16031 0.16037 0.16143 0.16203 Eigenvalues --- 0.16802 0.18499 0.21400 0.21858 0.22116 Eigenvalues --- 0.22408 0.23121 0.23462 0.23682 0.23972 Eigenvalues --- 0.24766 0.24903 0.25003 0.25104 0.25443 Eigenvalues --- 0.25754 0.28118 0.28600 0.29167 0.31842 Eigenvalues --- 0.33498 0.33615 0.33653 0.33685 0.33754 Eigenvalues --- 0.33852 0.33907 0.35197 0.35471 0.36205 Eigenvalues --- 0.36518 0.37065 0.37555 0.38434 0.38816 Eigenvalues --- 0.38968 0.39093 0.39345 0.39717 0.40965 Eigenvalues --- 0.42330 0.42780 0.42905 0.43416 0.44606 Eigenvalues --- 0.46298 0.46652 0.47153 0.49572 0.51569 Eigenvalues --- 0.54590 0.56544 0.57386 0.57616 0.58445 Eigenvalues --- 0.69928 0.83760 0.98965 RFO step: Lambda=-7.93645236D-04 EMin= 2.63579969D-03 Quartic linear search produced a step of -0.55389. Iteration 1 RMS(Cart)= 0.06263546 RMS(Int)= 0.00196302 Iteration 2 RMS(Cart)= 0.00303106 RMS(Int)= 0.00043868 Iteration 3 RMS(Cart)= 0.00000548 RMS(Int)= 0.00043868 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00043868 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87023 -0.00273 0.00236 -0.00933 -0.00697 2.86326 R2 2.63386 0.00134 0.00195 -0.00519 -0.00324 2.63062 R3 2.78247 -0.00398 -0.00649 0.00447 -0.00202 2.78045 R4 2.02827 0.00121 0.00170 0.00302 0.00472 2.03299 R5 2.04781 -0.00038 -0.00024 -0.00041 -0.00065 2.04717 R6 2.04696 0.00032 0.00038 -0.00035 0.00003 2.04699 R7 2.04378 0.00247 0.00278 0.00291 0.00569 2.04947 R8 1.79611 -0.00209 -0.00081 -0.00245 -0.00325 1.79286 R9 2.58981 -0.00060 0.00033 -0.00128 -0.00085 2.58896 R10 2.43061 0.00117 0.00086 0.00025 0.00129 2.43190 R11 2.51640 -0.00355 -0.00445 0.00021 -0.00435 2.51205 R12 2.70565 0.00134 0.00405 -0.00043 0.00374 2.70940 R13 2.57248 0.00070 0.00023 0.00182 0.00207 2.57455 R14 2.58732 -0.00108 0.00507 -0.00516 -0.00027 2.58706 R15 2.02151 0.00170 0.00188 0.00015 0.00203 2.02354 R16 2.64532 0.00199 -0.00285 0.00090 -0.00201 2.64331 R17 2.26443 0.00317 0.00237 0.00028 0.00265 2.26708 R18 2.54071 0.00072 0.00122 0.00001 0.00126 2.54197 R19 1.87001 -0.00018 0.00081 0.00021 0.00102 1.87103 R20 2.66116 0.00251 0.00394 0.00006 0.00398 2.66514 R21 2.57968 -0.00141 -0.00283 -0.00014 -0.00301 2.57667 R22 2.64950 -0.00095 0.00190 -0.00595 -0.00410 2.64540 R23 2.63161 0.00247 -0.00009 0.00092 0.00083 2.63244 R24 2.59334 0.00013 -0.00034 0.00097 0.00063 2.59397 R25 2.62293 -0.00191 0.00051 -0.00391 -0.00341 2.61952 R26 2.02742 0.00009 0.00022 0.00015 0.00036 2.02778 R27 2.63912 -0.00150 0.00125 -0.00442 -0.00317 2.63595 R28 2.55572 0.00237 0.00437 -0.00199 0.00238 2.55810 R29 2.59497 -0.00055 -0.00106 0.00063 -0.00044 2.59454 R30 2.03018 -0.00004 -0.00005 0.00010 0.00005 2.03023 R31 2.02714 0.00033 0.00042 0.00022 0.00063 2.02777 R32 2.65451 -0.00057 -0.00095 -0.00024 -0.00120 2.65331 R33 2.88406 -0.00058 -0.00078 -0.00087 -0.00165 2.88241 R34 2.05450 -0.00082 -0.00051 -0.00076 -0.00127 2.05324 R35 2.05220 0.00059 0.00046 0.00071 0.00118 2.05337 R36 2.73394 0.00006 0.00142 -0.00055 0.00087 2.73481 R37 2.04692 0.00011 0.00029 -0.00018 0.00011 2.04704 R38 2.04676 0.00029 0.00038 0.00008 0.00046 2.04722 R39 1.89055 0.00064 0.00129 -0.00027 0.00102 1.89157 R40 1.89055 0.00068 0.00126 -0.00017 0.00108 1.89164 A1 1.89553 -0.00076 -0.00291 -0.01056 -0.01347 1.88206 A2 1.98753 -0.00538 -0.02307 -0.00816 -0.03126 1.95626 A3 1.89828 0.00301 0.01646 0.00610 0.02280 1.92109 A4 1.90990 0.00232 0.00532 0.00374 0.00878 1.91868 A5 1.92644 0.00108 0.01370 0.00371 0.01751 1.94395 A6 1.84577 -0.00011 -0.00906 0.00600 -0.00308 1.84269 A7 1.92131 -0.00355 -0.00390 -0.00616 -0.01006 1.91125 A8 1.90727 0.00148 0.00730 0.00004 0.00735 1.91462 A9 1.95312 -0.00082 -0.00672 -0.00490 -0.01165 1.94147 A10 1.88700 0.00165 0.00849 0.00655 0.01507 1.90208 A11 1.88172 0.00205 0.00254 0.00644 0.00895 1.89067 A12 1.91217 -0.00073 -0.00743 -0.00151 -0.00896 1.90321 A13 1.88488 0.00472 0.01302 0.01188 0.02490 1.90978 A14 2.10731 -0.00129 -0.00110 -0.00209 -0.00238 2.10493 A15 2.03253 0.00093 0.00077 0.00142 0.00234 2.03488 A16 2.13074 -0.00007 0.00202 -0.00093 0.00091 2.13166 A17 2.11959 -0.00087 -0.00262 -0.00040 -0.00301 2.11659 A18 2.11305 -0.00171 -0.00600 -0.00235 -0.00838 2.10468 A19 2.14085 -0.00010 0.00102 -0.00199 -0.00098 2.13986 A20 2.02892 0.00179 0.00502 0.00444 0.00948 2.03841 A21 2.10812 -0.01077 -0.03085 0.00340 -0.02488 2.08324 A22 2.04978 0.00826 0.03214 -0.00631 0.02805 2.07783 A23 2.10720 0.00268 0.00837 0.00146 0.01226 2.11946 A24 2.04972 -0.00149 -0.00330 -0.00024 -0.00297 2.04675 A25 2.13920 0.00026 0.00087 0.00350 0.00441 2.14362 A26 2.09354 0.00135 0.00264 -0.00346 -0.00076 2.09278 A27 2.15235 0.00078 0.00255 -0.00009 0.00290 2.15525 A28 2.08442 -0.00045 -0.00237 0.00090 -0.00180 2.08262 A29 2.04638 -0.00032 -0.00017 -0.00079 -0.00107 2.04531 A30 2.00617 -0.00054 -0.00071 -0.00001 -0.00063 2.00553 A31 2.14596 0.00053 0.00097 0.00038 0.00155 2.14752 A32 2.12966 0.00003 -0.00165 0.00080 -0.00078 2.12888 A33 2.09054 0.00069 0.00279 -0.00063 0.00223 2.09276 A34 2.04829 -0.00142 -0.00293 0.00049 -0.00246 2.04582 A35 2.17323 0.00240 0.00346 0.00020 0.00365 2.17687 A36 2.06164 -0.00099 -0.00052 -0.00077 -0.00130 2.06034 A37 2.11545 0.00138 0.00141 0.00107 0.00246 2.11791 A38 2.03121 -0.00152 -0.00052 -0.00162 -0.00212 2.02908 A39 2.13651 0.00013 -0.00089 0.00054 -0.00033 2.13618 A40 2.07287 0.00056 0.00126 0.00025 0.00150 2.07437 A41 2.07716 -0.00049 -0.00126 -0.00092 -0.00218 2.07498 A42 2.13316 -0.00007 -0.00000 0.00067 0.00067 2.13383 A43 2.08201 0.00000 0.00074 0.00088 0.00160 2.08361 A44 2.22615 0.00469 0.00609 0.00000 0.00609 2.23224 A45 1.97502 -0.00469 -0.00685 -0.00090 -0.00776 1.96726 A46 2.09585 -0.00006 -0.00033 -0.00057 -0.00092 2.09493 A47 2.09235 0.00024 0.00042 0.00086 0.00128 2.09363 A48 2.09498 -0.00018 -0.00008 -0.00028 -0.00036 2.09462 A49 2.11745 0.00036 -0.00024 -0.00026 -0.00052 2.11692 A50 2.04423 -0.00011 -0.00066 0.00042 -0.00024 2.04399 A51 2.12150 -0.00024 0.00091 -0.00014 0.00078 2.12228 A52 2.22228 0.00498 0.00520 0.00140 0.00660 2.22888 A53 1.86718 -0.00070 -0.00066 -0.00197 -0.00262 1.86455 A54 1.93017 0.00118 0.00138 0.00342 0.00480 1.93497 A55 1.93750 -0.00066 -0.00210 -0.00291 -0.00501 1.93249 A56 1.91979 -0.00143 -0.00401 -0.00303 -0.00704 1.91275 A57 1.90291 0.00117 0.00326 0.00363 0.00689 1.90980 A58 1.90589 0.00040 0.00204 0.00079 0.00284 1.90873 A59 2.00021 -0.00067 -0.00184 -0.00037 -0.00222 1.99799 A60 1.89608 0.00004 0.00052 -0.00127 -0.00075 1.89533 A61 1.89413 0.00050 0.00170 0.00165 0.00335 1.89748 A62 1.90205 0.00013 -0.00110 -0.00037 -0.00148 1.90057 A63 1.90155 0.00006 -0.00073 0.00085 0.00013 1.90168 A64 1.86521 -0.00004 0.00171 -0.00050 0.00121 1.86642 A65 1.95970 -0.00021 -0.00149 0.00009 -0.00140 1.95830 A66 1.95924 -0.00006 -0.00124 0.00047 -0.00077 1.95847 A67 1.88645 0.00013 -0.00015 -0.00011 -0.00026 1.88619 D1 0.99417 0.00108 -0.02458 0.07255 0.04787 1.04204 D2 3.06408 0.00187 -0.01206 0.07688 0.06469 3.12877 D3 -1.09804 0.00143 -0.02088 0.07179 0.05079 -1.04724 D4 3.12694 -0.00013 -0.03488 0.06407 0.02927 -3.12698 D5 -1.08634 0.00066 -0.02236 0.06840 0.04609 -1.04025 D6 1.03473 0.00022 -0.03118 0.06331 0.03219 1.06692 D7 -1.10297 -0.00154 -0.04958 0.07070 0.02120 -1.08177 D8 0.96693 -0.00075 -0.03706 0.07504 0.03802 1.00495 D9 3.08800 -0.00120 -0.04587 0.06995 0.02412 3.11212 D10 -2.90454 -0.00322 -0.04784 0.02667 -0.02116 -2.92571 D11 1.19936 0.00247 -0.02076 0.04140 0.02067 1.22003 D12 -0.82497 0.00063 -0.02094 0.02983 0.00885 -0.81613 D13 -1.23468 -0.00019 -0.08267 0.01672 -0.06604 -1.30073 D14 1.70521 0.00110 0.04976 0.00891 0.05868 1.76389 D15 0.89014 -0.00316 -0.09806 0.00021 -0.09795 0.79219 D16 -2.45315 -0.00187 0.03437 -0.00760 0.02677 -2.42637 D17 2.96518 -0.00075 -0.08425 0.00987 -0.07434 2.89083 D18 -0.37812 0.00055 0.04818 0.00206 0.05038 -0.32773 D19 0.08360 0.00121 -0.07168 0.01605 -0.05542 0.02818 D20 -3.01702 -0.00241 -0.10982 0.02196 -0.08711 -3.10413 D21 -0.02337 -0.00076 0.01265 -0.00064 0.01174 -0.01163 D22 3.10902 -0.00021 0.01903 0.00273 0.02155 3.13056 D23 -0.00045 0.00034 -0.00153 -0.00001 -0.00101 -0.00146 D24 -3.11198 0.00089 -0.00338 -0.00432 -0.00685 -3.11882 D25 3.11454 0.00005 0.00928 0.00392 0.01334 3.12789 D26 0.00302 0.00060 0.00743 -0.00039 0.00750 0.01053 D27 -0.02041 -0.00014 0.02599 -0.00788 0.01792 -0.00249 D28 3.13020 -0.00068 0.01974 -0.01119 0.00831 3.13851 D29 -3.13559 0.00013 0.01524 -0.01178 0.00364 -3.13195 D30 0.01502 -0.00041 0.00899 -0.01509 -0.00597 0.00905 D31 -3.11932 0.00043 -0.00632 0.00408 -0.00197 -3.12130 D32 -0.00564 0.00016 0.00503 0.00824 0.01312 0.00748 D33 2.99620 0.00230 0.07687 0.00685 0.08578 3.08197 D34 0.06295 0.00039 -0.05942 0.01581 -0.04370 0.01925 D35 -0.17362 0.00176 0.07856 0.01080 0.09113 -0.08248 D36 -3.10687 -0.00015 -0.05773 0.01976 -0.03834 3.13798 D37 -3.04376 -0.00089 -0.03761 -0.01632 -0.05152 -3.09527 D38 0.05798 0.00261 -0.00048 -0.02190 -0.02066 0.03732 D39 -0.10375 -0.00123 0.09561 -0.02390 0.07144 -0.03231 D40 2.99798 0.00226 0.13273 -0.02948 0.10229 3.10028 D41 0.04400 -0.00077 -0.00415 -0.01762 -0.02184 0.02216 D42 3.12997 -0.00029 -0.02494 0.00596 -0.01905 3.11092 D43 -3.10624 -0.00024 0.00184 -0.01445 -0.01263 -3.11887 D44 -0.02027 0.00024 -0.01895 0.00913 -0.00984 -0.03011 D45 0.01600 0.00015 0.01464 0.00315 0.01774 0.03374 D46 -3.13422 -0.00026 0.01531 -0.00804 0.00725 -3.12698 D47 3.09810 0.00064 -0.00754 0.02833 0.02074 3.11884 D48 -0.05212 0.00024 -0.00687 0.01715 0.01024 -0.04188 D49 0.00104 0.00026 -0.00961 0.00485 -0.00468 -0.00364 D50 -3.13383 0.00024 -0.01249 0.00653 -0.00591 -3.13974 D51 -0.00566 -0.00041 0.00032 -0.01051 -0.01017 -0.01583 D52 3.12880 -0.00038 0.00338 -0.01230 -0.00887 3.11993 D53 -3.13919 -0.00004 -0.00032 -0.00007 -0.00042 -3.13961 D54 -0.00473 -0.00002 0.00274 -0.00186 0.00088 -0.00386 D55 -3.13569 0.00084 0.00154 0.01948 0.02103 -3.11466 D56 0.00252 0.00048 -0.00258 0.01317 0.01058 0.01310 D57 -0.00278 0.00043 0.00220 0.00823 0.01044 0.00766 D58 3.13543 0.00006 -0.00191 0.00191 -0.00001 3.13542 D59 3.14020 -0.00023 -0.00137 -0.00480 -0.00614 3.13406 D60 -0.00118 -0.00005 -0.00096 -0.00100 -0.00194 -0.00312 D61 0.00542 -0.00027 -0.00430 -0.00310 -0.00739 -0.00198 D62 -3.13596 -0.00009 -0.00388 0.00070 -0.00319 -3.13915 D63 0.00153 0.00015 0.00085 0.00156 0.00241 0.00394 D64 3.13866 0.00018 0.00211 0.00387 0.00598 -3.13854 D65 -3.14028 -0.00004 0.00042 -0.00237 -0.00194 3.14096 D66 -0.00315 -0.00000 0.00168 -0.00005 0.00163 -0.00153 D67 0.00969 -0.00056 -0.00562 -0.00997 -0.01560 -0.00590 D68 -3.13657 -0.00027 -0.00301 -0.00619 -0.00921 3.13741 D69 -3.12898 -0.00026 -0.00214 -0.00453 -0.00668 -3.13566 D70 0.00794 0.00003 0.00046 -0.00075 -0.00030 0.00765 D71 0.15278 0.00260 -0.01386 0.08883 0.07497 0.22776 D72 -2.99202 0.00226 -0.01773 0.08284 0.06512 -2.92690 D73 -0.00910 0.00026 0.00409 0.00499 0.00907 -0.00003 D74 3.13736 -0.00004 0.00137 0.00104 0.00240 3.13977 D75 3.13696 0.00022 0.00283 0.00267 0.00550 -3.14073 D76 0.00024 -0.00007 0.00011 -0.00128 -0.00117 -0.00093 D77 2.98470 -0.00002 0.04574 0.00380 0.04953 3.03423 D78 0.89415 0.00146 0.05020 0.00672 0.05693 0.95108 D79 -1.22421 0.00060 0.04811 0.00536 0.05347 -1.17074 D80 3.13403 -0.00036 0.00029 -0.00622 -0.00594 3.12809 D81 1.00235 -0.00011 0.00259 -0.00453 -0.00195 1.00040 D82 -1.01959 -0.00036 -0.00063 -0.00414 -0.00478 -1.02436 D83 -1.05195 -0.00016 -0.00069 -0.00499 -0.00568 -1.05762 D84 3.09956 0.00009 0.00161 -0.00330 -0.00169 3.09787 D85 1.07762 -0.00016 -0.00162 -0.00291 -0.00452 1.07310 D86 1.03747 0.00018 0.00137 -0.00362 -0.00225 1.03522 D87 -1.09421 0.00043 0.00367 -0.00193 0.00174 -1.09247 D88 -3.11615 0.00018 0.00045 -0.00154 -0.00109 -3.11724 D89 1.06022 0.00017 0.00062 0.00157 0.00219 1.06241 D90 -1.06940 0.00019 0.00283 0.00130 0.00413 -1.06528 D91 -3.09453 -0.00013 -0.00080 -0.00061 -0.00141 -3.09595 D92 1.05903 -0.00011 0.00140 -0.00088 0.00052 1.05955 D93 -1.06531 -0.00007 0.00022 -0.00094 -0.00072 -1.06603 D94 3.08825 -0.00005 0.00243 -0.00122 0.00121 3.08947 Item Value Threshold Converged? Maximum Force 0.010774 0.000450 NO RMS Force 0.001706 0.000300 NO Maximum Displacement 0.274294 0.001800 NO RMS Displacement 0.062445 0.001200 NO Predicted change in Energy=-1.221183D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 6.962743 -5.201590 2.198744 2 6 0 7.113858 -5.363176 3.697677 3 8 0 6.710637 -6.459159 1.657633 4 7 0 5.141173 -2.119837 1.216810 5 6 0 3.569995 -3.855199 1.734249 6 6 0 4.574132 -4.691374 1.978397 7 7 0 5.872614 -4.277351 1.849069 8 6 0 6.186640 -2.964928 1.480950 9 1 0 7.854564 -4.767130 1.782481 10 1 0 7.934601 -6.038301 3.907807 11 1 0 7.324400 -4.401338 4.149238 12 1 0 6.213079 -5.772914 4.141438 13 1 0 6.801144 -6.420506 0.714009 14 6 0 3.925376 -2.523827 1.338278 15 8 0 7.333838 -2.619829 1.417020 16 7 0 2.918528 -1.668625 1.084659 17 1 0 4.418968 -5.712692 2.260296 18 8 0 2.266618 -4.238075 1.837836 19 1 0 3.201732 -0.765291 0.794680 20 6 0 1.559280 -2.037547 1.157995 21 6 0 1.272349 -3.349321 1.553726 22 6 0 -0.012804 -3.813435 1.684883 23 6 0 0.490301 -1.186477 0.886904 24 6 0 -1.065582 -2.951991 1.418229 25 1 0 -0.168121 -4.829139 1.994191 26 6 0 -0.814181 -1.660504 1.025918 27 8 0 0.536956 0.109903 0.500002 28 1 0 -2.078535 -3.295809 1.517943 29 1 0 -1.609738 -0.973060 0.811562 30 6 0 1.651692 0.829305 0.040397 31 6 0 1.141668 2.195056 -0.408101 32 1 0 2.120664 0.322119 -0.798272 33 1 0 2.380269 0.959098 0.836025 34 7 0 2.169465 3.086569 -0.901273 35 1 0 0.638853 2.667321 0.427101 36 1 0 0.398785 2.051299 -1.183396 37 1 0 2.639390 2.715175 -1.703265 38 1 0 2.858648 3.291575 -0.204838 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515172 0.000000 3 O 1.392063 2.350648 0.000000 4 N 3.712076 4.534912 4.635435 0.000000 5 C 3.679574 4.322963 4.080455 2.397462 0.000000 6 C 2.452414 3.139657 2.791524 2.741232 1.329319 7 N 1.471350 2.477308 2.345041 2.364238 2.343811 8 C 2.473908 3.394879 3.537717 1.370018 2.775531 9 H 1.075813 2.138198 2.046245 3.832836 4.380807 10 H 2.136701 1.083313 2.595860 5.513534 5.342291 11 H 2.139071 1.083220 3.289289 4.309392 4.497332 12 H 2.159275 1.084533 2.624459 4.800771 4.056856 13 H 1.927773 3.180882 0.948742 4.637248 4.249944 14 C 4.139616 4.878021 4.831823 1.286906 1.433750 15 O 2.722920 3.574316 3.897015 2.257843 3.974077 16 N 5.484405 6.170767 6.136579 2.271830 2.372231 17 H 2.595343 3.074192 2.484384 3.810387 2.108972 18 O 4.807516 5.312306 4.971418 3.624317 1.362394 19 H 5.983088 6.698706 6.743681 2.403002 3.250529 20 C 6.347577 6.954361 6.807112 3.583321 2.771083 21 C 6.018931 6.540287 6.265530 4.073443 2.359592 22 C 7.130869 7.565868 7.225321 5.445259 3.583383 23 C 7.728814 8.319662 8.190713 4.755062 4.162281 24 C 8.374001 8.826830 8.533881 6.265529 4.733310 25 H 7.143513 7.497618 7.077255 6.011093 3.871645 26 C 8.625274 9.148873 8.947013 5.976092 4.953728 27 O 8.508139 9.134296 9.088841 5.165692 5.142444 28 H 9.264998 9.670849 9.342154 7.321050 5.680281 29 H 9.658787 10.183511 10.002088 6.859601 5.998976 30 C 8.320903 9.030934 9.018320 4.717824 5.337940 31 C 9.766828 10.471453 10.496481 6.103661 6.862363 32 H 7.933422 8.801597 8.548980 4.375749 5.095508 33 H 7.798086 8.400420 8.628886 4.153003 5.039812 34 N 10.063757 10.816448 10.876175 6.357987 7.556163 35 H 10.249393 10.821795 11.030567 6.619019 7.269353 36 H 10.350305 11.130657 10.969906 6.756450 7.311357 37 H 9.828134 10.698168 10.584852 6.177629 7.473442 38 H 9.734200 10.403900 10.648165 6.042713 7.439250 6 7 8 9 10 6 C 0.000000 7 N 1.369012 0.000000 8 C 2.414176 1.398777 0.000000 9 H 3.287149 2.042656 2.474030 0.000000 10 H 4.102388 3.404576 4.288429 2.477759 0.000000 11 H 3.515770 2.722835 3.236902 2.452837 1.763599 12 H 2.921407 2.758184 3.868292 3.044790 1.757456 13 H 3.090010 2.596853 3.592609 2.232707 3.410447 14 C 2.351361 2.669736 2.308298 4.546234 5.918437 15 O 3.496057 2.251493 1.199685 2.239557 4.272105 16 N 3.560450 4.014523 3.538079 5.869594 7.226702 17 H 1.070810 2.083842 3.358906 3.595234 3.896150 18 O 2.355814 3.606228 4.137009 5.613208 6.296954 19 H 4.324210 4.536508 3.770814 6.216052 7.739266 20 C 4.099414 4.909089 4.730411 6.889935 8.013253 21 C 3.589320 4.702223 4.929838 6.737066 7.560285 22 C 4.679414 5.905956 6.260563 7.925562 8.547086 23 C 5.491206 6.280808 5.997004 8.237445 9.385290 24 C 5.928374 7.076776 7.252504 9.110236 9.834968 25 H 4.744280 6.067619 6.642415 8.025717 8.412972 26 C 6.255183 7.227634 7.135830 9.239624 10.198607 27 O 6.444898 7.038269 6.506595 8.886934 10.204837 28 H 6.813046 8.018343 8.271877 10.044959 10.653431 29 H 7.309420 8.245019 8.074597 10.242590 11.240009 30 C 6.540214 6.867708 6.085815 8.534082 10.079475 31 C 8.056060 8.328788 7.459604 9.916333 11.513434 32 H 6.234140 6.499281 5.703655 8.089397 9.818553 33 H 6.168134 6.375196 5.504758 7.978306 9.447224 34 N 8.635469 8.689362 7.644168 10.059994 11.816400 35 H 8.487834 8.811510 7.975636 10.448665 11.879862 36 H 8.537804 8.900026 8.109287 10.529769 12.171709 37 H 8.494400 8.483409 7.415240 9.763880 11.668193 38 H 8.452033 8.401854 7.284314 9.687690 11.389720 11 12 13 14 15 11 H 0.000000 12 H 1.765309 0.000000 13 H 4.018909 3.537296 0.000000 14 C 4.793737 4.862906 4.883019 0.000000 15 O 3.261729 4.315147 3.901683 3.410723 0.000000 16 N 6.022547 6.086309 6.147558 1.345153 4.528821 17 H 3.705304 2.600221 2.926904 3.355982 4.332825 18 O 5.563308 4.820463 5.156349 2.437146 5.335965 19 H 6.439743 6.733891 6.704009 1.977778 4.571752 20 C 6.911704 6.671712 6.847233 2.422267 5.809618 21 C 6.668638 6.081189 6.380037 2.786827 6.106757 22 C 7.762296 6.973940 7.359981 4.158423 7.447791 23 C 8.226972 8.023564 8.200714 3.713756 7.012098 24 C 8.941521 8.267549 8.626234 5.009927 8.405985 25 H 7.808015 6.798609 7.262367 4.743564 7.841783 26 C 9.138041 8.717842 8.985994 4.827659 8.213615 27 O 8.929592 8.949076 9.051636 4.372714 7.381732 28 H 9.826550 9.042656 9.447685 6.056003 9.437155 29 H 10.134692 9.763357 10.021334 5.772330 9.114054 30 C 8.741957 9.011886 8.917981 4.254131 6.788107 31 C 10.124620 10.483609 10.369027 5.750367 8.053394 32 H 8.594636 8.848617 8.346070 3.990142 6.382770 33 H 8.009749 8.422361 8.603348 3.843225 6.138739 34 N 10.399508 10.966777 10.697948 6.290895 8.037924 35 H 10.417139 10.775243 10.983841 6.211239 8.588173 36 H 10.864514 11.107573 10.787115 6.302973 8.756516 37 H 10.336628 10.907771 10.325894 6.192890 7.761204 38 H 9.903627 10.597512 10.521981 6.110483 7.589627 16 17 18 19 20 16 N 0.000000 17 H 4.470785 0.000000 18 O 2.755782 2.643025 0.000000 19 H 0.990104 5.301554 3.744709 0.000000 20 C 1.410332 4.785350 2.409322 2.109095 0.000000 21 C 2.398888 3.998246 1.363514 3.312987 1.399887 22 C 3.681465 4.855810 2.323678 4.518505 2.429576 23 C 2.483517 6.148761 3.656750 2.745499 1.393028 24 C 4.198979 6.197647 3.596336 4.835332 2.791743 25 H 4.510377 4.678981 2.510330 5.413834 3.387643 26 C 3.733180 6.732739 4.098097 4.120976 2.406849 27 O 3.029335 7.216043 4.866872 2.820254 2.467720 28 H 5.273148 6.972084 4.457639 5.899818 3.866068 29 H 4.589508 7.804373 5.171044 4.815984 3.360926 30 C 2.989149 7.442009 5.411771 2.348256 3.078377 31 C 4.507061 8.966243 6.906151 3.801868 4.532327 32 H 2.853958 7.145347 5.269320 2.211032 3.116112 33 H 2.693784 7.120227 5.294067 1.910505 3.123711 34 N 5.207388 9.616797 7.820650 4.333435 5.556031 35 H 4.942644 9.374140 7.233553 4.299569 4.849451 36 H 5.032993 9.396832 7.223079 4.438748 4.852579 37 H 5.202705 9.481859 7.811916 4.320833 5.651709 38 H 5.125424 9.465109 7.824234 4.192243 5.652009 21 22 23 24 25 21 C 0.000000 22 C 1.372670 0.000000 23 C 2.394608 2.791199 0.000000 24 C 2.375321 1.386193 2.412492 0.000000 25 H 2.111593 1.073057 3.863754 2.158901 0.000000 26 C 2.735744 2.389885 1.394884 1.372971 3.375677 27 O 3.690172 4.135065 1.353688 3.575816 5.208059 28 H 3.351502 2.136129 3.383254 1.074350 2.495515 29 H 3.808392 3.373517 2.112199 2.140168 4.283249 30 C 4.460379 5.199030 2.475637 4.855945 6.256759 31 C 5.882683 6.466479 3.679141 5.890631 7.538294 32 H 4.441959 5.274519 2.788146 5.077877 6.290616 33 H 4.506114 5.405963 2.859731 5.244947 6.429567 34 N 6.946403 7.685087 4.927077 7.232553 8.746797 35 H 6.153908 6.633767 3.883973 5.955174 7.700902 36 H 6.117324 6.541524 3.844179 5.826297 7.599927 37 H 7.018184 7.818978 5.152712 7.455690 8.858328 38 H 7.050559 7.892873 5.182076 7.550896 8.941088 26 27 28 29 30 26 C 0.000000 27 O 2.288340 0.000000 28 H 2.124830 4.413147 0.000000 29 H 1.073051 2.424494 2.472632 0.000000 30 C 3.640183 1.404070 5.754503 3.805278 0.000000 31 C 4.554899 2.353336 6.650485 4.369757 1.525303 32 H 3.983940 2.058806 6.007289 4.264382 1.086525 33 H 4.135564 2.057146 6.200821 4.433282 1.086598 34 N 5.928821 3.672764 8.039456 5.804892 2.500014 35 H 4.604341 2.560485 6.643271 4.296085 2.133936 36 H 4.486629 2.573313 6.482740 4.142556 2.135583 37 H 6.206622 4.007749 8.292582 6.162996 2.751801 38 H 6.287091 4.001261 8.410551 6.259924 2.753117 31 32 33 34 35 31 C 0.000000 32 H 2.149083 0.000000 33 H 2.146992 1.773151 0.000000 34 N 1.447197 2.766799 2.754773 0.000000 35 H 1.083245 3.032701 2.473414 2.069570 0.000000 36 H 1.083340 2.470476 3.032696 2.070431 1.740924 37 H 2.047228 2.610518 3.098216 1.000977 2.922823 38 H 2.047361 3.116801 2.598593 1.001011 2.390926 36 37 38 36 H 0.000000 37 H 2.394014 0.000000 38 H 2.923488 1.620369 0.000000 Stoichiometry C14H16N4O4 Framework group C1[X(C14H16N4O4)] Deg. of freedom 108 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.699192 -0.502580 0.111748 2 6 0 5.278341 -0.146847 -1.242426 3 8 0 5.205617 0.400212 1.042522 4 7 0 1.143326 -1.558816 -0.028579 5 6 0 1.271473 0.833920 0.050290 6 6 0 2.597147 0.760640 0.115924 7 7 0 3.228646 -0.454022 0.114574 8 6 0 2.509370 -1.650103 0.021785 9 1 0 4.955313 -1.515479 0.368286 10 1 0 6.359044 -0.209926 -1.201544 11 1 0 4.912926 -0.840834 -1.989567 12 1 0 5.006378 0.861932 -1.533308 13 1 0 5.015477 0.089987 1.918717 14 6 0 0.562771 -0.410320 -0.022152 15 8 0 3.093040 -2.697407 -0.019788 16 7 0 -0.779555 -0.350297 -0.085333 17 1 0 3.219853 1.628303 0.193584 18 8 0 0.609889 2.024801 0.065283 19 1 0 -1.235375 -1.228773 -0.113883 20 6 0 -1.497739 0.862881 -0.047306 21 6 0 -0.752693 2.046144 0.019628 22 6 0 -1.341534 3.285987 0.036348 23 6 0 -2.886265 0.964833 -0.093451 24 6 0 -2.724098 3.370663 -0.017268 25 1 0 -0.715915 4.156363 0.086313 26 6 0 -3.480616 2.226694 -0.081027 27 8 0 -3.791735 -0.038782 -0.166599 28 1 0 -3.203444 4.332105 -0.008071 29 1 0 -4.552282 2.262898 -0.121767 30 6 0 -3.571703 -1.410423 0.037365 31 6 0 -4.937285 -2.088390 -0.008437 32 1 0 -3.108731 -1.588552 1.004042 33 1 0 -2.938984 -1.818986 -0.745858 34 7 0 -4.900032 -3.524325 0.167861 35 1 0 -5.402660 -1.863813 -0.960493 36 1 0 -5.566227 -1.655629 0.760182 37 1 0 -4.515916 -3.786761 1.054166 38 1 0 -4.368794 -3.979808 -0.547921 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4733561 0.1529993 0.1185496 Standard basis: 6-31G(d) (6D, 7F) There are 362 symmetry adapted cartesian basis functions of A symmetry. There are 362 symmetry adapted basis functions of A symmetry. 362 basis functions, 680 primitive gaussians, 362 cartesian basis functions 80 alpha electrons 80 beta electrons nuclear repulsion energy 1798.3174451047 Hartrees. NAtoms= 38 NActive= 38 NUniq= 38 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 362 RedAO= T EigKep= 3.09D-04 NBF= 362 NBsUse= 362 1.00D-06 EigRej= -1.00D+00 NBFU= 362 Lowest energy guess from the checkpoint file: "gau.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999994 -0.003387 -0.000170 -0.000990 Ang= -0.40 deg. B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999994 0.000906 0.000949 0.003198 Ang= 0.40 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1056.69275751 A.U. after 13 cycles NFock= 13 Conv=0.73D-08 -V/T= 2.0014 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000051346 -0.001304515 -0.000221604 2 6 0.000521853 0.000924942 0.000680451 3 8 -0.001160521 0.000353721 -0.000509231 4 7 0.000625972 -0.000233165 -0.000605479 5 6 0.000717105 0.000449645 -0.000362497 6 6 0.001109188 -0.000930939 -0.000067112 7 7 0.000634503 0.001218188 -0.000318014 8 6 -0.000930837 0.000590805 0.001804604 9 1 -0.000541641 0.000473816 -0.000461990 10 1 -0.000058260 0.000037010 -0.000050421 11 1 -0.000095218 -0.000052463 0.000392257 12 1 -0.000271965 -0.000131421 -0.000309406 13 1 0.000181074 -0.000423675 0.000100443 14 6 -0.000545029 -0.000746338 0.000303147 15 8 0.000686337 -0.000084208 -0.000470721 16 7 -0.000024487 0.000169466 -0.001212893 17 1 -0.000224287 -0.000226098 0.000046205 18 8 -0.000924336 0.000084006 0.000194422 19 1 -0.000146235 0.000086559 0.000157853 20 6 0.000148687 -0.000037527 0.001062037 21 6 0.001190579 -0.000193533 0.000039350 22 6 -0.000848167 0.000059925 -0.000089676 23 6 -0.000911425 -0.001154033 -0.001990646 24 6 -0.000036393 -0.000739129 0.000590548 25 1 0.000092526 -0.000015747 -0.000044911 26 6 0.000261358 0.000446141 -0.000718038 27 8 0.000527033 0.001865839 0.002843700 28 1 0.000005233 0.000071454 -0.000046098 29 1 -0.000040184 -0.000098059 -0.000082830 30 6 -0.000047668 -0.000746119 -0.001172827 31 6 -0.000049664 0.000008907 0.000546320 32 1 0.000679127 -0.001269519 0.000665345 33 1 -0.000518345 0.001504763 -0.000522001 34 7 -0.000038190 0.000069574 -0.000148035 35 1 -0.000081739 0.000125343 0.000020485 36 1 0.000061608 -0.000073263 -0.000062487 37 1 0.000065007 -0.000093798 -0.000123350 38 1 0.000038747 0.000013444 0.000143102 ------------------------------------------------------------------- Cartesian Forces: Max 0.002843700 RMS 0.000672194 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001976494 RMS 0.000396718 Search for a local minimum. Step number 15 out of a maximum of 211 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 12 14 13 15 DE= -1.16D-03 DEPred=-1.22D-03 R= 9.52D-01 TightC=F SS= 1.41D+00 RLast= 4.59D-01 DXNew= 2.3225D+00 1.3778D+00 Trust test= 9.52D-01 RLast= 4.59D-01 DXMaxT set to 1.38D+00 ITU= 1 -1 0 1 1 1 1 0 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00231 0.00311 0.00334 0.00636 0.00862 Eigenvalues --- 0.01027 0.01193 0.01256 0.01376 0.01505 Eigenvalues --- 0.01582 0.01756 0.01844 0.01885 0.01967 Eigenvalues --- 0.02089 0.02102 0.02140 0.02191 0.02336 Eigenvalues --- 0.02345 0.02515 0.02541 0.02699 0.03061 Eigenvalues --- 0.03782 0.03996 0.05137 0.05419 0.05456 Eigenvalues --- 0.05515 0.05667 0.05965 0.06206 0.08320 Eigenvalues --- 0.09421 0.09697 0.11157 0.13053 0.14223 Eigenvalues --- 0.15602 0.15718 0.15883 0.15975 0.16000 Eigenvalues --- 0.16001 0.16008 0.16040 0.16076 0.16212 Eigenvalues --- 0.16624 0.18483 0.21401 0.21871 0.22117 Eigenvalues --- 0.22424 0.23067 0.23464 0.23682 0.24011 Eigenvalues --- 0.24796 0.24938 0.25019 0.25192 0.25521 Eigenvalues --- 0.26101 0.28486 0.28832 0.29233 0.31857 Eigenvalues --- 0.33498 0.33607 0.33644 0.33685 0.33726 Eigenvalues --- 0.33855 0.34021 0.35032 0.35309 0.36195 Eigenvalues --- 0.36517 0.37072 0.37515 0.38500 0.38803 Eigenvalues --- 0.38960 0.39083 0.39357 0.40044 0.40956 Eigenvalues --- 0.42763 0.42864 0.43037 0.43480 0.44635 Eigenvalues --- 0.46319 0.46665 0.47295 0.49396 0.51686 Eigenvalues --- 0.54579 0.56628 0.57397 0.57612 0.58298 Eigenvalues --- 0.69903 0.83564 0.98444 RFO step: Lambda=-6.13863980D-04 EMin= 2.30890793D-03 Quartic linear search produced a step of -0.03391. Iteration 1 RMS(Cart)= 0.04655300 RMS(Int)= 0.00071606 Iteration 2 RMS(Cart)= 0.00148495 RMS(Int)= 0.00002144 Iteration 3 RMS(Cart)= 0.00000143 RMS(Int)= 0.00002143 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002143 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86326 0.00063 0.00038 -0.00279 -0.00241 2.86085 R2 2.63062 0.00040 0.00023 -0.00329 -0.00306 2.62755 R3 2.78045 -0.00111 -0.00033 0.00317 0.00284 2.78329 R4 2.03299 -0.00008 -0.00006 0.00072 0.00066 2.03366 R5 2.04717 -0.00008 0.00001 -0.00039 -0.00038 2.04678 R6 2.04699 0.00010 0.00002 -0.00045 -0.00043 2.04656 R7 2.04947 0.00015 -0.00002 0.00120 0.00117 2.05065 R8 1.79286 -0.00010 0.00006 -0.00139 -0.00133 1.79153 R9 2.58896 -0.00027 0.00005 -0.00230 -0.00226 2.58670 R10 2.43190 0.00060 0.00001 0.00163 0.00165 2.43355 R11 2.51205 -0.00004 -0.00012 0.00136 0.00125 2.51330 R12 2.70940 -0.00022 0.00012 -0.00211 -0.00197 2.70742 R13 2.57455 0.00060 -0.00006 0.00248 0.00241 2.57696 R14 2.58706 -0.00062 0.00032 -0.00544 -0.00514 2.58192 R15 2.02354 0.00026 0.00005 -0.00006 -0.00002 2.02352 R16 2.64331 -0.00024 -0.00011 0.00063 0.00050 2.64381 R17 2.26708 0.00066 0.00006 0.00027 0.00032 2.26740 R18 2.54197 0.00024 0.00003 -0.00047 -0.00044 2.54153 R19 1.87103 -0.00001 0.00002 -0.00026 -0.00024 1.87079 R20 2.66514 -0.00008 0.00011 -0.00101 -0.00089 2.66425 R21 2.57667 -0.00046 -0.00007 -0.00018 -0.00025 2.57642 R22 2.64540 -0.00005 0.00026 -0.00469 -0.00442 2.64098 R23 2.63244 0.00017 -0.00003 0.00257 0.00253 2.63498 R24 2.59397 0.00066 -0.00004 0.00321 0.00317 2.59714 R25 2.61952 -0.00014 0.00015 -0.00379 -0.00364 2.61588 R26 2.02778 -0.00001 0.00000 0.00006 0.00006 2.02784 R27 2.63595 -0.00008 0.00018 -0.00384 -0.00365 2.63229 R28 2.55810 0.00074 0.00019 -0.00020 -0.00002 2.55808 R29 2.59454 0.00067 -0.00005 0.00334 0.00328 2.59782 R30 2.03023 -0.00003 -0.00000 0.00006 0.00006 2.03028 R31 2.02777 -0.00002 0.00000 0.00001 0.00002 2.02779 R32 2.65331 0.00006 -0.00002 0.00057 0.00055 2.65386 R33 2.88241 -0.00006 0.00001 -0.00024 -0.00024 2.88217 R34 2.05324 0.00037 0.00001 0.00036 0.00037 2.05360 R35 2.05337 -0.00055 -0.00001 -0.00106 -0.00107 2.05230 R36 2.73481 0.00008 0.00006 -0.00031 -0.00025 2.73455 R37 2.04704 0.00011 0.00001 -0.00004 -0.00003 2.04701 R38 2.04722 0.00001 0.00001 -0.00014 -0.00013 2.04709 R39 1.89157 0.00016 0.00004 -0.00036 -0.00031 1.89126 R40 1.89164 0.00013 0.00004 -0.00035 -0.00031 1.89133 A1 1.88206 0.00045 0.00028 -0.00360 -0.00332 1.87875 A2 1.95626 -0.00031 -0.00035 0.00016 -0.00019 1.95607 A3 1.92109 0.00026 0.00023 0.00271 0.00295 1.92404 A4 1.91868 -0.00046 0.00003 -0.00050 -0.00047 1.91821 A5 1.94395 0.00021 0.00025 -0.00020 0.00005 1.94400 A6 1.84269 -0.00018 -0.00045 0.00156 0.00111 1.84380 A7 1.91125 -0.00003 0.00010 0.00039 0.00048 1.91173 A8 1.91462 0.00069 0.00020 0.00133 0.00152 1.91615 A9 1.94147 -0.00072 -0.00002 -0.00745 -0.00747 1.93400 A10 1.90208 -0.00014 0.00001 0.00278 0.00279 1.90487 A11 1.89067 0.00021 -0.00015 0.00221 0.00206 1.89272 A12 1.90321 -0.00001 -0.00015 0.00094 0.00079 1.90400 A13 1.90978 0.00065 -0.00005 0.00751 0.00746 1.91724 A14 2.10493 -0.00012 0.00001 -0.00116 -0.00124 2.10370 A15 2.03488 0.00002 -0.00003 0.00083 0.00078 2.03566 A16 2.13166 -0.00004 0.00009 -0.00139 -0.00127 2.13038 A17 2.11659 0.00002 -0.00006 0.00055 0.00048 2.11707 A18 2.10468 -0.00031 -0.00008 -0.00103 -0.00118 2.10349 A19 2.13986 -0.00004 0.00010 -0.00200 -0.00187 2.13799 A20 2.03841 0.00035 -0.00001 0.00309 0.00311 2.04152 A21 2.08324 -0.00191 -0.00104 0.00277 0.00179 2.08503 A22 2.07783 0.00122 0.00102 -0.00520 -0.00413 2.07370 A23 2.11946 0.00070 0.00010 0.00079 0.00080 2.12026 A24 2.04675 -0.00032 -0.00010 0.00015 -0.00004 2.04671 A25 2.14362 0.00033 -0.00010 0.00341 0.00337 2.14698 A26 2.09278 -0.00001 0.00019 -0.00359 -0.00335 2.08943 A27 2.15525 0.00002 0.00006 -0.00054 -0.00051 2.15474 A28 2.08262 -0.00006 -0.00008 0.00014 0.00007 2.08269 A29 2.04531 0.00003 0.00003 0.00040 0.00044 2.04575 A30 2.00553 0.00023 -0.00002 0.00159 0.00145 2.00698 A31 2.14752 -0.00019 0.00001 -0.00111 -0.00119 2.14633 A32 2.12888 -0.00004 -0.00007 0.00092 0.00072 2.12961 A33 2.09276 -0.00014 0.00010 -0.00226 -0.00219 2.09057 A34 2.04582 0.00018 -0.00010 0.00164 0.00157 2.04740 A35 2.17687 -0.00035 0.00009 -0.00203 -0.00197 2.17491 A36 2.06034 0.00018 0.00001 0.00047 0.00047 2.06080 A37 2.11791 0.00010 0.00000 0.00106 0.00107 2.11898 A38 2.02908 0.00010 0.00004 -0.00085 -0.00082 2.02826 A39 2.13618 -0.00020 -0.00004 -0.00020 -0.00025 2.13593 A40 2.07437 0.00008 0.00003 0.00011 0.00014 2.07451 A41 2.07498 -0.00013 -0.00000 -0.00135 -0.00136 2.07363 A42 2.13383 0.00005 -0.00002 0.00124 0.00122 2.13505 A43 2.08361 0.00004 -0.00001 -0.00013 -0.00013 2.08348 A44 2.23224 -0.00062 0.00017 -0.00371 -0.00355 2.22870 A45 1.96726 0.00058 -0.00016 0.00382 0.00366 1.97093 A46 2.09493 -0.00003 0.00001 -0.00018 -0.00018 2.09476 A47 2.09363 0.00009 -0.00002 0.00127 0.00125 2.09489 A48 2.09462 -0.00006 0.00001 -0.00109 -0.00109 2.09353 A49 2.11692 -0.00007 0.00000 -0.00008 -0.00007 2.11685 A50 2.04399 0.00012 -0.00003 0.00161 0.00158 2.04556 A51 2.12228 -0.00004 0.00003 -0.00153 -0.00150 2.12077 A52 2.22888 -0.00087 0.00009 -0.00393 -0.00384 2.22504 A53 1.86455 -0.00011 0.00005 -0.00027 -0.00022 1.86433 A54 1.93497 -0.00054 -0.00008 -0.00091 -0.00099 1.93397 A55 1.93249 0.00074 0.00004 0.00311 0.00315 1.93564 A56 1.91275 0.00103 -0.00001 0.00503 0.00503 1.91778 A57 1.90980 -0.00106 -0.00003 -0.00597 -0.00600 1.90380 A58 1.90873 -0.00006 0.00003 -0.00100 -0.00097 1.90776 A59 1.99799 -0.00013 -0.00004 0.00002 -0.00002 1.99797 A60 1.89533 0.00017 0.00006 0.00054 0.00060 1.89593 A61 1.89748 -0.00006 -0.00001 -0.00053 -0.00054 1.89695 A62 1.90057 0.00000 -0.00002 0.00039 0.00037 1.90095 A63 1.90168 0.00004 -0.00005 -0.00010 -0.00015 1.90153 A64 1.86642 -0.00000 0.00006 -0.00036 -0.00030 1.86612 A65 1.95830 -0.00003 -0.00004 0.00037 0.00033 1.95863 A66 1.95847 -0.00009 -0.00005 0.00028 0.00023 1.95869 A67 1.88619 0.00006 -0.00000 0.00025 0.00025 1.88644 D1 1.04204 0.00029 -0.00313 0.04111 0.03798 1.08003 D2 3.12877 0.00051 -0.00293 0.04557 0.04264 -3.11178 D3 -1.04724 0.00049 -0.00300 0.04281 0.03980 -1.00744 D4 -3.12698 -0.00018 -0.00313 0.03819 0.03506 -3.09191 D5 -1.04025 0.00005 -0.00293 0.04265 0.03972 -1.00053 D6 1.06692 0.00003 -0.00300 0.03988 0.03688 1.10380 D7 -1.08177 -0.00042 -0.00375 0.04198 0.03823 -1.04354 D8 1.00495 -0.00019 -0.00356 0.04644 0.04288 1.04784 D9 3.11212 -0.00021 -0.00363 0.04368 0.04005 -3.13101 D10 -2.92571 -0.00021 -0.00221 -0.01590 -0.01811 -2.94382 D11 1.22003 0.00016 -0.00197 -0.01351 -0.01549 1.20455 D12 -0.81613 0.00053 -0.00158 -0.01501 -0.01659 -0.83272 D13 -1.30073 -0.00032 -0.00282 -0.04947 -0.05230 -1.35303 D14 1.76389 -0.00019 0.00106 -0.07319 -0.07213 1.69176 D15 0.79219 -0.00026 -0.00268 -0.05424 -0.05693 0.73527 D16 -2.42637 -0.00014 0.00120 -0.07796 -0.07676 -2.50313 D17 2.89083 -0.00036 -0.00264 -0.05383 -0.05647 2.83436 D18 -0.32773 -0.00023 0.00124 -0.07755 -0.07630 -0.40404 D19 0.02818 0.00039 -0.00251 0.02827 0.02574 0.05392 D20 -3.10413 -0.00035 -0.00377 0.03269 0.02891 -3.07521 D21 -0.01163 -0.00015 0.00038 -0.00217 -0.00181 -0.01343 D22 3.13056 -0.00013 0.00043 -0.00169 -0.00126 3.12931 D23 -0.00146 0.00011 -0.00006 0.00348 0.00343 0.00198 D24 -3.11882 0.00020 0.00003 0.00041 0.00045 -3.11838 D25 3.12789 0.00002 0.00012 0.00282 0.00294 3.13083 D26 0.01053 0.00010 0.00020 -0.00026 -0.00005 0.01048 D27 -0.00249 -0.00012 0.00098 -0.01459 -0.01360 -0.01609 D28 3.13851 -0.00014 0.00093 -0.01506 -0.01414 3.12437 D29 -3.13195 -0.00002 0.00081 -0.01391 -0.01310 3.13813 D30 0.00905 -0.00004 0.00075 -0.01439 -0.01364 -0.00459 D31 -3.12130 0.00012 -0.00032 0.00710 0.00678 -3.11452 D32 0.00748 0.00002 -0.00014 0.00641 0.00627 0.01375 D33 3.08197 0.00030 0.00180 -0.00128 0.00053 3.08250 D34 0.01925 0.00016 -0.00216 0.02329 0.02112 0.04037 D35 -0.08248 0.00022 0.00172 0.00155 0.00329 -0.07920 D36 3.13798 0.00007 -0.00223 0.02612 0.02389 -3.12132 D37 -3.09527 -0.00042 -0.00056 -0.01510 -0.01562 -3.11089 D38 0.03732 0.00030 0.00067 -0.01934 -0.01865 0.01866 D39 -0.03231 -0.00041 0.00343 -0.03924 -0.03583 -0.06814 D40 3.10028 0.00031 0.00466 -0.04349 -0.03886 3.06142 D41 0.02216 -0.00003 0.00049 -0.01454 -0.01406 0.00810 D42 3.11092 0.00011 -0.00088 0.01513 0.01424 3.12516 D43 -3.11887 -0.00001 0.00054 -0.01408 -0.01355 -3.13242 D44 -0.03011 0.00013 -0.00083 0.01558 0.01475 -0.01536 D45 0.03374 -0.00017 0.00029 -0.00879 -0.00849 0.02525 D46 -3.12698 0.00011 0.00069 -0.00385 -0.00316 -3.13013 D47 3.11884 -0.00002 -0.00116 0.02295 0.02178 3.14061 D48 -0.04188 0.00026 -0.00077 0.02789 0.02711 -0.01477 D49 -0.00364 -0.00008 -0.00043 0.00084 0.00041 -0.00323 D50 -3.13974 -0.00016 -0.00056 0.00067 0.00011 -3.13963 D51 -0.01583 0.00015 0.00036 -0.00001 0.00036 -0.01547 D52 3.11993 0.00023 0.00051 0.00016 0.00068 3.12061 D53 -3.13961 -0.00011 -0.00001 -0.00458 -0.00459 3.13898 D54 -0.00386 -0.00002 0.00014 -0.00441 -0.00427 -0.00812 D55 -3.11466 -0.00041 -0.00062 -0.00298 -0.00360 -3.11826 D56 0.01310 -0.00033 -0.00052 -0.00434 -0.00485 0.00825 D57 0.00766 -0.00013 -0.00022 0.00201 0.00179 0.00945 D58 3.13542 -0.00005 -0.00012 0.00065 0.00053 3.13595 D59 3.13406 0.00017 0.00012 0.00234 0.00247 3.13653 D60 -0.00312 0.00007 0.00001 0.00105 0.00106 -0.00206 D61 -0.00198 0.00008 -0.00001 0.00217 0.00216 0.00018 D62 -3.13915 -0.00002 -0.00013 0.00088 0.00075 -3.13840 D63 0.00394 0.00001 -0.00003 0.00250 0.00247 0.00641 D64 -3.13854 -0.00009 -0.00007 -0.00151 -0.00158 -3.14013 D65 3.14096 0.00012 0.00009 0.00383 0.00392 -3.13830 D66 -0.00153 0.00002 0.00005 -0.00018 -0.00013 -0.00166 D67 -0.00590 0.00023 0.00018 0.00255 0.00273 -0.00317 D68 3.13741 0.00012 0.00013 0.00147 0.00160 3.13901 D69 -3.13566 0.00017 0.00010 0.00376 0.00386 -3.13180 D70 0.00765 0.00006 0.00004 0.00269 0.00273 0.01038 D71 0.22776 -0.00035 -0.00339 0.05798 0.05459 0.28234 D72 -2.92690 -0.00028 -0.00329 0.05667 0.05338 -2.87353 D73 -0.00003 -0.00017 -0.00006 -0.00487 -0.00493 -0.00496 D74 3.13977 -0.00006 0.00000 -0.00375 -0.00374 3.13602 D75 -3.14073 -0.00007 -0.00001 -0.00087 -0.00088 3.14158 D76 -0.00093 0.00004 0.00005 0.00026 0.00031 -0.00063 D77 3.03423 -0.00105 0.00112 -0.09335 -0.09222 2.94201 D78 0.95108 -0.00192 0.00114 -0.09875 -0.09761 0.85347 D79 -1.17074 -0.00198 0.00113 -0.09898 -0.09785 -1.26859 D80 3.12809 0.00017 0.00022 -0.00352 -0.00331 3.12479 D81 1.00040 0.00013 0.00022 -0.00445 -0.00423 0.99617 D82 -1.02436 0.00008 0.00012 -0.00403 -0.00391 -1.02827 D83 -1.05762 0.00003 0.00015 -0.00197 -0.00182 -1.05945 D84 3.09787 -0.00001 0.00016 -0.00290 -0.00274 3.09513 D85 1.07310 -0.00006 0.00005 -0.00248 -0.00242 1.07068 D86 1.03522 -0.00007 0.00016 -0.00379 -0.00363 1.03159 D87 -1.09247 -0.00011 0.00017 -0.00472 -0.00455 -1.09702 D88 -3.11724 -0.00016 0.00006 -0.00430 -0.00423 -3.12147 D89 1.06241 -0.00011 -0.00004 -0.00202 -0.00206 1.06035 D90 -1.06528 -0.00010 0.00003 -0.00282 -0.00279 -1.06807 D91 -3.09595 0.00002 -0.00000 -0.00101 -0.00102 -3.09696 D92 1.05955 0.00003 0.00007 -0.00181 -0.00175 1.05780 D93 -1.06603 0.00003 0.00004 -0.00128 -0.00124 -1.06728 D94 3.08947 0.00005 0.00011 -0.00208 -0.00198 3.08749 Item Value Threshold Converged? Maximum Force 0.001976 0.000450 NO RMS Force 0.000397 0.000300 NO Maximum Displacement 0.248811 0.001800 NO RMS Displacement 0.046563 0.001200 NO Predicted change in Energy=-3.367841D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 6.959494 -5.211280 2.176545 2 6 0 7.148353 -5.366136 3.670612 3 8 0 6.679366 -6.469197 1.654531 4 7 0 5.141055 -2.100233 1.290423 5 6 0 3.567970 -3.854037 1.731992 6 6 0 4.571306 -4.697774 1.956205 7 7 0 5.867352 -4.278452 1.850418 8 6 0 6.182942 -2.948377 1.552717 9 1 0 7.843857 -4.789713 1.731223 10 1 0 7.990686 -6.019153 3.863419 11 1 0 7.339331 -4.398647 4.118235 12 1 0 6.265349 -5.800670 4.127826 13 1 0 6.727301 -6.442935 0.708068 14 6 0 3.924082 -2.511971 1.378877 15 8 0 7.329817 -2.595799 1.548685 16 7 0 2.918644 -1.654184 1.129658 17 1 0 4.412688 -5.726994 2.205531 18 8 0 2.263358 -4.241873 1.816644 19 1 0 3.201815 -0.738731 0.881032 20 6 0 1.560171 -2.027277 1.184988 21 6 0 1.271706 -3.346126 1.546328 22 6 0 -0.015748 -3.814293 1.656400 23 6 0 0.492149 -1.170702 0.920650 24 6 0 -1.065512 -2.949136 1.400108 25 1 0 -0.171490 -4.837215 1.940821 26 6 0 -0.811323 -1.648371 1.035115 27 8 0 0.546207 0.134025 0.563988 28 1 0 -2.079428 -3.294942 1.481854 29 1 0 -1.606545 -0.958905 0.826033 30 6 0 1.657548 0.841837 0.078026 31 6 0 1.137108 2.178243 -0.440945 32 1 0 2.141077 0.295595 -0.727444 33 1 0 2.377273 1.024717 0.870502 34 7 0 2.160049 3.057101 -0.965533 35 1 0 0.618815 2.684111 0.364572 36 1 0 0.405109 1.988104 -1.216511 37 1 0 2.644393 2.652816 -1.742442 38 1 0 2.837676 3.305573 -0.272153 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513897 0.000000 3 O 1.390441 2.345480 0.000000 4 N 3.710869 4.512280 4.646163 0.000000 5 C 3.679969 4.343252 4.065200 2.396958 0.000000 6 C 2.452688 3.166555 2.769994 2.741368 1.329980 7 N 1.472854 2.477322 2.344590 2.363418 2.341221 8 C 2.472432 3.356048 3.557102 1.368823 2.773164 9 H 1.076164 2.139444 2.045138 3.838326 4.377066 10 H 2.135781 1.083111 2.607927 5.486223 5.365737 11 H 2.138880 1.082993 3.285205 4.255778 4.495990 12 H 2.153304 1.085155 2.595290 4.796679 4.099422 13 H 1.930625 3.180164 0.948039 4.659869 4.210960 14 C 4.139598 4.877934 4.829826 1.287779 1.432706 15 O 2.715159 3.494320 3.929059 2.258974 3.970926 16 N 5.484284 6.174583 6.132119 2.272425 2.371452 17 H 2.598657 3.124187 2.447917 3.810687 2.108496 18 O 4.808634 5.344561 4.948573 3.625558 1.363669 19 H 5.983493 6.691024 6.747585 2.404566 3.250128 20 C 6.346160 6.968076 6.793915 3.583179 2.769029 21 C 6.018879 6.567192 6.245644 4.073033 2.359083 22 C 7.132749 7.601948 7.202296 5.446517 3.584735 23 C 7.728524 8.334807 8.178893 4.755321 4.161638 24 C 8.373820 8.858028 8.511093 6.265312 4.732668 25 H 7.144678 7.540029 7.048373 6.011424 3.872184 26 C 8.624545 9.171918 8.929416 5.974961 4.952656 27 O 8.503109 9.137353 9.077856 5.160643 5.138085 28 H 9.265908 9.707341 9.317843 7.321158 5.680516 29 H 9.658344 10.206055 9.985292 6.859183 5.998179 30 C 8.315926 9.032970 9.008620 4.718103 5.332592 31 C 9.765063 10.486068 10.482645 6.110202 6.857050 32 H 7.872482 8.744765 8.487184 4.337240 5.030338 33 H 7.847939 8.452622 8.676489 4.192867 5.095308 34 N 10.063471 10.831803 10.864591 6.369759 7.551338 35 H 10.287110 10.879855 11.053385 6.648142 7.301693 36 H 10.310379 11.110363 10.914904 6.740059 7.268285 37 H 9.788900 10.671945 10.537152 6.166285 7.433964 38 H 9.773550 10.455901 10.677866 6.080290 7.470605 6 7 8 9 10 6 C 0.000000 7 N 1.366294 0.000000 8 C 2.412584 1.399043 0.000000 9 H 3.281564 2.045035 2.486166 0.000000 10 H 4.132272 3.404520 4.246993 2.465632 0.000000 11 H 3.525027 2.706319 3.165818 2.470892 1.765003 12 H 2.966834 2.768056 3.843638 3.042603 1.759100 13 H 3.041668 2.594121 3.636165 2.242028 3.425196 14 C 2.351583 2.668166 2.307189 4.547185 5.916971 15 O 3.491956 2.249704 1.199854 2.260711 4.184984 16 N 3.560606 4.012625 3.536885 5.869510 7.228556 17 H 1.070802 2.083369 3.358671 3.588368 3.954241 18 O 2.356681 3.604338 4.135931 5.607976 6.336426 19 H 4.324988 4.535904 3.771049 6.219472 7.727275 20 C 4.097958 4.905344 4.727966 6.885792 8.028735 21 C 3.589194 4.699114 4.927320 6.731367 7.593331 22 C 4.680970 5.904571 6.259737 7.920254 8.592748 23 C 5.491095 6.278167 5.995395 8.234189 9.401884 24 C 5.927958 7.073504 7.250060 9.103528 9.874595 25 H 4.744870 6.065312 6.640567 8.018228 8.468440 26 C 6.254595 7.224040 7.132858 9.233891 10.226358 27 O 6.440960 7.031319 6.500121 8.880390 10.206278 28 H 6.813605 8.015888 8.269939 10.038333 10.700485 29 H 7.309054 8.241839 8.072309 10.237410 11.266707 30 C 6.534893 6.861573 6.084375 8.527475 10.075267 31 C 8.051065 8.325531 7.464406 9.912174 11.519391 32 H 6.167797 6.438355 5.662082 8.026650 9.755511 33 H 6.224101 6.423744 5.543826 8.026953 9.491262 34 N 8.630690 8.688154 7.654478 10.057368 11.819201 35 H 8.523362 8.844895 8.006005 10.484608 11.930348 36 H 8.492602 8.860693 8.088314 10.486320 12.143428 37 H 8.451282 8.446218 7.399512 9.720700 11.628052 38 H 8.486732 8.438109 7.323445 9.726717 11.428341 11 12 13 14 15 11 H 0.000000 12 H 1.766125 0.000000 13 H 4.022802 3.510078 0.000000 14 C 4.767343 4.884035 4.874475 0.000000 15 O 3.138939 4.249266 3.983732 3.410996 0.000000 16 N 6.000512 6.114147 6.133168 1.344922 4.529975 17 H 3.740078 2.670768 2.848227 3.355364 4.329604 18 O 5.575607 4.877227 5.099058 2.437663 5.333888 19 H 6.402617 6.749084 6.707974 1.978357 4.575463 20 C 6.901161 6.710998 6.813569 2.420867 5.808985 21 C 6.673723 6.133954 6.329014 2.785489 6.104400 22 C 7.778128 7.036037 7.299164 4.158764 7.446721 23 C 8.217546 8.065508 8.168154 3.713103 7.012776 24 C 8.951574 8.325456 8.568167 5.008753 8.404074 25 H 7.832363 6.866159 7.189668 4.743021 7.838834 26 C 9.137987 8.768451 8.940115 4.825768 8.212158 27 O 8.906420 8.979428 9.026798 4.367537 7.378274 28 H 9.842850 9.105776 9.384406 6.055228 9.435421 29 H 10.134057 9.813830 9.977049 5.771091 9.113738 30 C 8.721732 9.041881 8.897598 4.251754 6.793733 31 C 10.124681 10.527847 10.339013 5.751267 8.068441 32 H 8.516946 8.817467 8.276590 3.936766 6.361128 33 H 8.036334 8.503717 8.643781 3.893485 6.172176 34 N 10.404703 11.011626 10.672930 6.294651 8.062449 35 H 10.460438 10.864480 10.987927 6.241223 8.620737 36 H 10.832061 11.116176 10.712448 6.274543 8.752717 37 H 10.301122 10.910216 10.266832 6.168895 7.767411 38 H 9.944617 10.678596 10.541510 6.144103 7.636817 16 17 18 19 20 16 N 0.000000 17 H 4.469614 0.000000 18 O 2.756354 2.641294 0.000000 19 H 0.989977 5.301252 3.745407 0.000000 20 C 1.409861 4.781868 2.407882 2.108966 0.000000 21 C 2.397642 3.996104 1.363381 3.311562 1.397548 22 C 3.681600 4.854999 2.324398 4.518073 2.428821 23 C 2.483005 6.146652 3.656785 2.744168 1.394369 24 C 4.198040 6.194826 3.595281 4.833778 2.791112 25 H 4.509834 4.677229 2.509649 5.412939 3.386101 26 C 3.731169 6.730181 4.097647 4.117823 2.406245 27 O 3.024257 7.210817 4.864796 2.813267 2.466778 28 H 5.272272 6.970377 4.457416 5.898028 3.865461 29 H 4.588348 7.801850 5.170624 4.813713 3.361303 30 C 2.987710 7.434151 5.406839 2.351122 3.076794 31 C 4.508675 8.956898 6.898046 3.810429 4.528690 32 H 2.802691 7.073482 5.203457 2.186823 3.064406 33 H 2.745315 7.177104 5.352115 1.946723 3.175095 34 N 5.211669 9.606787 7.811927 4.347807 5.552972 35 H 4.969443 9.409000 7.265142 4.319081 4.874055 36 H 5.008855 9.343115 7.173963 4.433608 4.819196 37 H 5.184055 9.430513 7.768464 4.323879 5.625714 38 H 5.154689 9.497728 7.852188 4.221236 5.674026 21 22 23 24 25 21 C 0.000000 22 C 1.374348 0.000000 23 C 2.394086 2.790673 0.000000 24 C 2.375199 1.384264 2.412263 0.000000 25 H 2.112294 1.073089 3.863221 2.157889 0.000000 26 C 2.735456 2.389593 1.392950 1.374708 3.376154 27 O 3.688196 4.135018 1.353678 3.578075 5.208069 28 H 3.352145 2.135175 3.382359 1.074380 2.495894 29 H 3.808147 3.372446 2.111476 2.140864 4.282923 30 C 4.454640 5.193335 2.473557 4.851230 6.250361 31 C 5.872480 6.452784 3.672240 5.876310 7.523422 32 H 4.380409 5.217834 2.754126 5.033584 6.230036 33 H 4.558869 5.455291 2.894145 5.284388 6.481051 34 N 6.935410 7.669725 4.920762 7.216328 8.729444 35 H 6.179528 6.655880 3.896774 5.970156 7.725250 36 H 6.069455 6.488340 3.814852 5.778041 7.542294 37 H 6.977649 7.775087 5.132593 7.417607 8.808870 38 H 7.071367 7.909098 5.192429 7.559942 8.958646 26 27 28 29 30 26 C 0.000000 27 O 2.289495 0.000000 28 H 2.125762 4.415230 0.000000 29 H 1.073060 2.428478 2.472001 0.000000 30 C 3.634898 1.404363 5.748797 3.802170 0.000000 31 C 4.540717 2.353270 6.633175 4.355980 1.525178 32 H 3.949973 2.058522 5.965369 4.246379 1.086720 33 H 4.164090 2.059147 6.236617 4.450567 1.086033 34 N 5.913807 3.672641 8.019434 5.790099 2.499784 35 H 4.611434 2.558901 6.654165 4.293802 2.134256 36 H 4.446738 2.574431 6.431538 4.111399 2.135032 37 H 6.177136 4.008281 8.251449 6.141016 2.750930 38 H 6.290128 4.001084 8.415537 6.256428 2.754147 31 32 33 34 35 31 C 0.000000 32 H 2.152764 0.000000 33 H 2.142084 1.772241 0.000000 34 N 1.447063 2.771815 2.747507 0.000000 35 H 1.083230 3.035586 2.470167 2.069710 0.000000 36 H 1.083272 2.473329 3.028724 2.070159 1.740666 37 H 2.047199 2.615347 3.090233 1.000812 2.922918 38 H 2.047265 3.122900 2.592284 1.000846 2.390602 36 37 38 36 H 0.000000 37 H 2.394335 0.000000 38 H 2.923169 1.620247 0.000000 Stoichiometry C14H16N4O4 Framework group C1[X(C14H16N4O4)] Deg. of freedom 108 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.697612 -0.498571 0.158961 2 6 0 5.300286 -0.186348 -1.194251 3 8 0 5.187382 0.436240 1.064268 4 7 0 1.148680 -1.556716 -0.077591 5 6 0 1.268611 0.833363 0.058593 6 6 0 2.593652 0.761951 0.148110 7 7 0 3.225795 -0.449230 0.134094 8 6 0 2.513618 -1.643316 -0.021740 9 1 0 4.949327 -1.501809 0.456086 10 1 0 6.377801 -0.283009 -1.141829 11 1 0 4.917319 -0.877878 -1.934520 12 1 0 5.060904 0.827479 -1.498243 13 1 0 4.972750 0.170933 1.948759 14 6 0 0.564157 -0.409613 -0.048184 15 8 0 3.106989 -2.682226 -0.112440 16 7 0 -0.777670 -0.351978 -0.118845 17 1 0 3.210871 1.630717 0.252525 18 8 0 0.604637 2.024242 0.081880 19 1 0 -1.231172 -1.229589 -0.183562 20 6 0 -1.497121 0.859664 -0.073896 21 6 0 -0.757170 2.041624 0.018747 22 6 0 -1.350289 3.281118 0.045153 23 6 0 -2.886824 0.958224 -0.131149 24 6 0 -2.730491 3.362949 -0.022178 25 1 0 -0.726504 4.151527 0.114444 26 6 0 -3.484188 2.216332 -0.106039 27 8 0 -3.784830 -0.050049 -0.228176 28 1 0 -3.213709 4.322362 -0.004344 29 1 0 -4.555578 2.251689 -0.154313 30 6 0 -3.566373 -1.415570 0.016497 31 6 0 -4.937495 -2.082681 0.050483 32 1 0 -3.060802 -1.561350 0.967343 33 1 0 -2.974164 -1.861553 -0.777137 34 7 0 -4.903369 -3.512147 0.272865 35 1 0 -5.441745 -1.885175 -0.887659 36 1 0 -5.529652 -1.619386 0.830347 37 1 0 -4.482632 -3.748870 1.149544 38 1 0 -4.408393 -3.996013 -0.450022 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4749115 0.1528816 0.1186432 Standard basis: 6-31G(d) (6D, 7F) There are 362 symmetry adapted cartesian basis functions of A symmetry. There are 362 symmetry adapted basis functions of A symmetry. 362 basis functions, 680 primitive gaussians, 362 cartesian basis functions 80 alpha electrons 80 beta electrons nuclear repulsion energy 1798.9857885946 Hartrees. NAtoms= 38 NActive= 38 NUniq= 38 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 362 RedAO= T EigKep= 3.08D-04 NBF= 362 NBsUse= 362 1.00D-06 EigRej= -1.00D+00 NBFU= 362 Initial guess from the checkpoint file: "gau.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999998 0.001999 0.000197 -0.000430 Ang= 0.24 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1056.69322690 A.U. after 13 cycles NFock= 13 Conv=0.33D-08 -V/T= 2.0014 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000307825 -0.000476912 -0.000616245 2 6 -0.000200206 0.001177785 0.001152772 3 8 -0.001812182 -0.000846714 -0.000219230 4 7 -0.000145654 0.000023336 -0.000713823 5 6 0.000071822 -0.000229210 -0.000213376 6 6 -0.001149341 -0.000753515 0.000068005 7 7 0.002125645 0.000781874 -0.000513654 8 6 -0.000643700 -0.000053301 0.002787445 9 1 -0.000502887 0.000687537 -0.000251958 10 1 -0.000043725 -0.000100458 0.000216902 11 1 0.000405664 -0.000159375 0.000294012 12 1 0.000123171 0.000041011 -0.000226286 13 1 0.000788695 0.000125441 -0.000691959 14 6 0.000270905 -0.000385934 0.000206681 15 8 0.000605338 -0.000109048 -0.001161094 16 7 -0.000035459 0.000313152 -0.000738516 17 1 0.000063251 -0.000217160 0.000000660 18 8 -0.000176715 0.000406993 0.000115868 19 1 -0.000176598 0.000603483 0.000426547 20 6 -0.000160777 0.001101048 0.000334184 21 6 0.000240537 -0.001479466 0.000365990 22 6 0.000480200 -0.000261876 0.000048107 23 6 -0.000035934 -0.001448823 -0.002354415 24 6 -0.000580010 0.000406954 -0.000071372 25 1 0.000010365 0.000016842 -0.000007046 26 6 -0.000672094 -0.000249251 -0.000155731 27 8 0.001013668 0.002008794 0.003832517 28 1 0.000050857 0.000021434 0.000006339 29 1 0.000020744 -0.000000528 -0.000042792 30 6 -0.000499497 -0.000827485 -0.002517662 31 6 -0.000117663 -0.000230639 -0.000220542 32 1 0.000274810 -0.000298511 0.000479397 33 1 0.000012787 0.000170659 0.000457229 34 7 -0.000155266 0.000297519 -0.000064473 35 1 -0.000007618 0.000063864 0.000092370 36 1 -0.000027640 0.000017634 -0.000134109 37 1 0.000121263 -0.000186966 -0.000209701 38 1 0.000155419 0.000049810 0.000238957 ------------------------------------------------------------------- Cartesian Forces: Max 0.003832517 RMS 0.000784860 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002060277 RMS 0.000415685 Search for a local minimum. Step number 16 out of a maximum of 211 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 14 15 16 DE= -4.69D-04 DEPred=-3.37D-04 R= 1.39D+00 TightC=F SS= 1.41D+00 RLast= 2.90D-01 DXNew= 2.3225D+00 8.6929D-01 Trust test= 1.39D+00 RLast= 2.90D-01 DXMaxT set to 1.38D+00 ITU= 1 1 -1 0 1 1 1 1 0 1 1 1 1 0 1 0 Eigenvalues --- 0.00111 0.00313 0.00319 0.00442 0.00862 Eigenvalues --- 0.01033 0.01159 0.01254 0.01392 0.01509 Eigenvalues --- 0.01665 0.01754 0.01824 0.01902 0.01961 Eigenvalues --- 0.02090 0.02095 0.02137 0.02195 0.02335 Eigenvalues --- 0.02343 0.02507 0.02553 0.02699 0.03713 Eigenvalues --- 0.03783 0.04109 0.05130 0.05419 0.05509 Eigenvalues --- 0.05542 0.05684 0.05993 0.06255 0.08259 Eigenvalues --- 0.09135 0.09694 0.11187 0.13053 0.14925 Eigenvalues --- 0.15609 0.15726 0.15947 0.15998 0.16001 Eigenvalues --- 0.16004 0.16027 0.16049 0.16097 0.16255 Eigenvalues --- 0.17008 0.18740 0.21452 0.22106 0.22157 Eigenvalues --- 0.22432 0.23332 0.23495 0.23671 0.23946 Eigenvalues --- 0.24781 0.24927 0.24993 0.25343 0.25384 Eigenvalues --- 0.25855 0.28248 0.28879 0.29178 0.32302 Eigenvalues --- 0.33502 0.33618 0.33678 0.33688 0.33809 Eigenvalues --- 0.33862 0.34223 0.35241 0.35395 0.36152 Eigenvalues --- 0.36615 0.37201 0.37770 0.38344 0.38806 Eigenvalues --- 0.38953 0.39077 0.39307 0.40437 0.41297 Eigenvalues --- 0.42374 0.42779 0.42897 0.43393 0.44917 Eigenvalues --- 0.46346 0.46626 0.47735 0.49742 0.52245 Eigenvalues --- 0.54754 0.56504 0.57460 0.57867 0.58299 Eigenvalues --- 0.69890 0.83706 1.00315 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 16 15 RFO step: Lambda=-1.29173646D-03. DidBck=F Rises=F RFO-DIIS coefs: 3.00000 -2.00000 Iteration 1 RMS(Cart)= 0.13236845 RMS(Int)= 0.01953066 Iteration 2 RMS(Cart)= 0.07463907 RMS(Int)= 0.00145204 Iteration 3 RMS(Cart)= 0.00544418 RMS(Int)= 0.00030484 Iteration 4 RMS(Cart)= 0.00001852 RMS(Int)= 0.00030478 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00030478 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86085 0.00136 -0.00482 0.00268 -0.00213 2.85872 R2 2.62755 0.00120 -0.00613 0.00323 -0.00290 2.62465 R3 2.78329 -0.00105 0.00568 0.00089 0.00658 2.78987 R4 2.03366 -0.00004 0.00133 0.00014 0.00147 2.03512 R5 2.04678 0.00007 -0.00076 -0.00008 -0.00085 2.04594 R6 2.04656 0.00005 -0.00086 -0.00097 -0.00183 2.04473 R7 2.05065 -0.00021 0.00235 0.00031 0.00266 2.05331 R8 1.79153 0.00073 -0.00266 -0.00073 -0.00338 1.78815 R9 2.58670 0.00023 -0.00451 -0.00280 -0.00738 2.57932 R10 2.43355 0.00011 0.00330 0.00265 0.00606 2.43961 R11 2.51330 -0.00008 0.00250 0.00154 0.00411 2.51741 R12 2.70742 0.00033 -0.00395 -0.00278 -0.00670 2.70072 R13 2.57696 0.00016 0.00482 0.00382 0.00833 2.58529 R14 2.58192 0.00118 -0.01027 -0.00115 -0.01153 2.57039 R15 2.02352 0.00020 -0.00003 -0.00047 -0.00050 2.02302 R16 2.64381 -0.00051 0.00100 -0.00084 -0.00002 2.64379 R17 2.26740 0.00055 0.00064 0.00159 0.00223 2.26963 R18 2.54153 0.00048 -0.00087 0.00025 -0.00044 2.54109 R19 1.87079 0.00040 -0.00048 -0.00016 -0.00064 1.87014 R20 2.66425 0.00002 -0.00178 0.00037 -0.00110 2.66315 R21 2.57642 -0.00032 -0.00050 -0.00223 -0.00290 2.57352 R22 2.64098 0.00072 -0.00884 -0.00251 -0.01119 2.62980 R23 2.63498 -0.00061 0.00507 0.00367 0.00877 2.64375 R24 2.59714 0.00010 0.00634 0.00511 0.01146 2.60860 R25 2.61588 0.00095 -0.00729 -0.00266 -0.00999 2.60589 R26 2.02784 -0.00002 0.00012 -0.00007 0.00006 2.02790 R27 2.63229 0.00056 -0.00731 -0.00367 -0.01098 2.62131 R28 2.55808 0.00054 -0.00004 0.00279 0.00275 2.56083 R29 2.59782 0.00014 0.00657 0.00535 0.01188 2.60970 R30 2.03028 -0.00005 0.00011 -0.00023 -0.00012 2.03016 R31 2.02779 -0.00001 0.00003 -0.00012 -0.00009 2.02770 R32 2.65386 -0.00002 0.00111 0.00075 0.00185 2.65571 R33 2.88217 0.00012 -0.00047 0.00064 0.00017 2.88234 R34 2.05360 -0.00008 0.00074 -0.00095 -0.00021 2.05339 R35 2.05230 0.00037 -0.00214 0.00172 -0.00042 2.05189 R36 2.73455 0.00020 -0.00051 0.00102 0.00052 2.73507 R37 2.04701 0.00010 -0.00006 0.00017 0.00011 2.04712 R38 2.04709 0.00011 -0.00026 0.00030 0.00005 2.04713 R39 1.89126 0.00030 -0.00062 0.00033 -0.00029 1.89097 R40 1.89133 0.00028 -0.00062 0.00035 -0.00027 1.89105 A1 1.87875 0.00113 -0.00664 0.00501 -0.00163 1.87712 A2 1.95607 -0.00053 -0.00039 -0.00229 -0.00269 1.95338 A3 1.92404 -0.00002 0.00589 0.00084 0.00673 1.93077 A4 1.91821 -0.00070 -0.00095 0.00068 -0.00028 1.91792 A5 1.94400 0.00001 0.00010 -0.00188 -0.00177 1.94222 A6 1.84380 0.00006 0.00222 -0.00258 -0.00036 1.84344 A7 1.91173 0.00021 0.00097 0.00291 0.00381 1.91554 A8 1.91615 0.00055 0.00305 0.00381 0.00681 1.92296 A9 1.93400 -0.00033 -0.01494 -0.00872 -0.02370 1.91030 A10 1.90487 -0.00037 0.00558 0.00157 0.00708 1.91194 A11 1.89272 -0.00007 0.00411 -0.00206 0.00199 1.89471 A12 1.90400 0.00000 0.00157 0.00255 0.00412 1.90812 A13 1.91724 -0.00050 0.01492 0.00596 0.02088 1.93812 A14 2.10370 0.00007 -0.00247 -0.00110 -0.00429 2.09941 A15 2.03566 -0.00011 0.00157 0.00135 0.00278 2.03844 A16 2.13038 -0.00000 -0.00255 -0.00200 -0.00427 2.12611 A17 2.11707 0.00012 0.00097 0.00077 0.00155 2.11863 A18 2.10349 -0.00023 -0.00236 -0.00166 -0.00460 2.09890 A19 2.13799 0.00020 -0.00375 -0.00409 -0.00759 2.13040 A20 2.04152 0.00002 0.00622 0.00588 0.01235 2.05387 A21 2.08503 -0.00095 0.00357 0.00319 0.00703 2.09206 A22 2.07370 0.00071 -0.00826 0.00008 -0.00788 2.06582 A23 2.12026 0.00024 0.00159 0.00017 0.00083 2.12109 A24 2.04671 -0.00015 -0.00009 0.00151 0.00064 2.04735 A25 2.14698 0.00008 0.00673 0.00403 0.01115 2.15813 A26 2.08943 0.00009 -0.00670 -0.00543 -0.01175 2.07768 A27 2.15474 0.00016 -0.00102 -0.00054 -0.00191 2.15283 A28 2.08269 -0.00016 0.00014 -0.00110 -0.00093 2.08176 A29 2.04575 0.00000 0.00088 0.00164 0.00283 2.04859 A30 2.00698 0.00043 0.00290 0.00422 0.00468 2.01166 A31 2.14633 -0.00031 -0.00238 -0.00332 -0.00717 2.13916 A32 2.12961 -0.00011 0.00145 0.00031 -0.00064 2.12896 A33 2.09057 0.00006 -0.00439 -0.00287 -0.00775 2.08282 A34 2.04740 0.00027 0.00315 0.00204 0.00574 2.05313 A35 2.17491 -0.00060 -0.00394 -0.00361 -0.00792 2.16699 A36 2.06080 0.00033 0.00094 0.00151 0.00222 2.06303 A37 2.11898 -0.00014 0.00214 0.00147 0.00369 2.12268 A38 2.02826 0.00055 -0.00164 0.00101 -0.00073 2.02753 A39 2.13593 -0.00041 -0.00049 -0.00250 -0.00299 2.13294 A40 2.07451 0.00008 0.00028 0.00104 0.00131 2.07581 A41 2.07363 -0.00005 -0.00271 -0.00239 -0.00510 2.06853 A42 2.13505 -0.00003 0.00244 0.00134 0.00379 2.13884 A43 2.08348 0.00027 -0.00026 0.00082 0.00059 2.08407 A44 2.22870 -0.00149 -0.00709 -0.00844 -0.01559 2.21311 A45 1.97093 0.00122 0.00733 0.00749 0.01476 1.98568 A46 2.09476 0.00006 -0.00035 0.00061 0.00019 2.09495 A47 2.09489 -0.00003 0.00251 0.00177 0.00428 2.09917 A48 2.09353 -0.00003 -0.00217 -0.00239 -0.00456 2.08897 A49 2.11685 -0.00032 -0.00015 -0.00160 -0.00175 2.11510 A50 2.04556 0.00014 0.00315 0.00384 0.00699 2.05255 A51 2.12077 0.00018 -0.00300 -0.00224 -0.00525 2.11553 A52 2.22504 -0.00206 -0.00767 -0.01424 -0.02192 2.20312 A53 1.86433 0.00040 -0.00044 0.00426 0.00378 1.86811 A54 1.93397 -0.00016 -0.00199 0.00135 -0.00071 1.93326 A55 1.93564 -0.00035 0.00630 -0.00520 0.00109 1.93673 A56 1.91778 0.00009 0.01005 0.00204 0.01209 1.92987 A57 1.90380 0.00011 -0.01201 -0.00104 -0.01302 1.89077 A58 1.90776 -0.00008 -0.00193 -0.00129 -0.00317 1.90459 A59 1.99797 -0.00005 -0.00003 -0.00049 -0.00052 1.99745 A60 1.89593 0.00002 0.00120 -0.00054 0.00066 1.89659 A61 1.89695 0.00005 -0.00107 0.00134 0.00027 1.89722 A62 1.90095 -0.00002 0.00075 -0.00088 -0.00013 1.90081 A63 1.90153 -0.00001 -0.00029 0.00016 -0.00014 1.90139 A64 1.86612 0.00002 -0.00060 0.00048 -0.00012 1.86600 A65 1.95863 -0.00009 0.00066 -0.00101 -0.00035 1.95828 A66 1.95869 -0.00007 0.00045 -0.00056 -0.00011 1.95859 A67 1.88644 0.00006 0.00049 0.00024 0.00073 1.88717 D1 1.08003 0.00023 0.07597 -0.00896 0.06700 1.14703 D2 -3.11178 0.00024 0.08527 -0.00289 0.08240 -3.02938 D3 -1.00744 0.00039 0.07961 -0.00282 0.07677 -0.93067 D4 -3.09191 -0.00021 0.07013 -0.00620 0.06393 -3.02799 D5 -1.00053 -0.00020 0.07943 -0.00013 0.07932 -0.92121 D6 1.10380 -0.00005 0.07377 -0.00006 0.07369 1.17750 D7 -1.04354 -0.00048 0.07646 -0.01031 0.06615 -0.97739 D8 1.04784 -0.00047 0.08577 -0.00424 0.08155 1.12938 D9 -3.13101 -0.00032 0.08010 -0.00417 0.07592 -3.05509 D10 -2.94382 0.00004 -0.03622 0.07572 0.03951 -2.90431 D11 1.20455 0.00040 -0.03097 0.07496 0.04399 1.24853 D12 -0.83272 0.00076 -0.03318 0.07886 0.04568 -0.78705 D13 -1.35303 -0.00042 -0.10460 -0.08637 -0.19095 -1.54398 D14 1.69176 -0.00036 -0.14427 -0.04681 -0.19110 1.50066 D15 0.73527 0.00019 -0.11386 -0.08110 -0.19493 0.54034 D16 -2.50313 0.00025 -0.15352 -0.04153 -0.19507 -2.69821 D17 2.83436 -0.00014 -0.11294 -0.08448 -0.19740 2.63696 D18 -0.40404 -0.00008 -0.15261 -0.04492 -0.19755 -0.60159 D19 0.05392 0.00041 0.05148 0.00057 0.05184 0.10576 D20 -3.07521 -0.00081 0.05783 -0.00941 0.04821 -3.02701 D21 -0.01343 -0.00018 -0.00361 0.00733 0.00369 -0.00974 D22 3.12931 -0.00011 -0.00251 0.00958 0.00709 3.13639 D23 0.00198 0.00006 0.00687 0.00708 0.01397 0.01594 D24 -3.11838 0.00018 0.00089 -0.00070 0.00019 -3.11818 D25 3.13083 0.00003 0.00588 0.01756 0.02351 -3.12885 D26 0.01048 0.00015 -0.00009 0.00978 0.00973 0.02021 D27 -0.01609 -0.00006 -0.02721 -0.01126 -0.03841 -0.05451 D28 3.12437 -0.00013 -0.02828 -0.01347 -0.04175 3.08262 D29 3.13813 -0.00003 -0.02620 -0.02163 -0.04787 3.09027 D30 -0.00459 -0.00010 -0.02728 -0.02384 -0.05121 -0.05579 D31 -3.11452 0.00011 0.01356 0.00903 0.02250 -3.09202 D32 0.01375 0.00008 0.01253 0.02000 0.03248 0.04623 D33 3.08250 0.00028 0.00105 0.04084 0.04169 3.12419 D34 0.04037 0.00019 0.04225 0.00018 0.04233 0.08270 D35 -0.07920 0.00017 0.00658 0.04809 0.05465 -0.02455 D36 -3.12132 0.00008 0.04778 0.00744 0.05528 -3.06604 D37 -3.11089 -0.00042 -0.03124 -0.04503 -0.07640 3.09589 D38 0.01866 0.00076 -0.03730 -0.03533 -0.07277 -0.05411 D39 -0.06814 -0.00042 -0.07166 -0.00447 -0.07621 -0.14435 D40 3.06142 0.00075 -0.07772 0.00523 -0.07258 2.98884 D41 0.00810 -0.00024 -0.02813 -0.04671 -0.07498 -0.06688 D42 3.12516 -0.00003 0.02848 0.00815 0.03652 -3.12151 D43 -3.13242 -0.00018 -0.02709 -0.04459 -0.07178 3.07899 D44 -0.01536 0.00004 0.02951 0.01026 0.03972 0.02436 D45 0.02525 0.00005 -0.01699 0.00647 -0.01048 0.01477 D46 -3.13013 0.00001 -0.00632 0.00017 -0.00606 -3.13619 D47 3.14061 0.00028 0.04355 0.06516 0.10849 -3.03408 D48 -0.01477 0.00024 0.05422 0.05886 0.11291 0.09814 D49 -0.00323 0.00001 0.00083 -0.00216 -0.00132 -0.00455 D50 -3.13963 0.00004 0.00022 0.00321 0.00341 -3.13622 D51 -0.01547 -0.00007 0.00072 -0.01098 -0.01021 -0.02568 D52 3.12061 -0.00011 0.00136 -0.01667 -0.01522 3.10539 D53 3.13898 -0.00003 -0.00918 -0.00507 -0.01428 3.12471 D54 -0.00812 -0.00006 -0.00854 -0.01075 -0.01928 -0.02741 D55 -3.11826 0.00016 -0.00719 0.02331 0.01613 -3.10213 D56 0.00825 0.00009 -0.00970 0.01170 0.00210 0.01034 D57 0.00945 0.00012 0.00358 0.01698 0.02060 0.03005 D58 3.13595 0.00005 0.00107 0.00536 0.00656 -3.14067 D59 3.13653 -0.00006 0.00494 -0.00618 -0.00119 3.13533 D60 -0.00206 -0.00002 0.00212 -0.00219 -0.00004 -0.00209 D61 0.00018 -0.00003 0.00432 -0.00077 0.00354 0.00372 D62 -3.13840 0.00002 0.00150 0.00321 0.00470 -3.13370 D63 0.00641 0.00006 0.00494 0.00596 0.01090 0.01731 D64 -3.14013 0.00003 -0.00317 0.00375 0.00057 -3.13956 D65 -3.13830 0.00001 0.00784 0.00183 0.00968 -3.12863 D66 -0.00166 -0.00001 -0.00026 -0.00039 -0.00066 -0.00231 D67 -0.00317 -0.00009 0.00547 -0.01231 -0.00685 -0.01002 D68 3.13901 -0.00004 0.00320 -0.00724 -0.00407 3.13494 D69 -3.13180 -0.00001 0.00773 -0.00220 0.00567 -3.12613 D70 0.01038 0.00004 0.00546 0.00287 0.00845 0.01882 D71 0.28234 0.00120 0.10917 0.21847 0.32764 0.60999 D72 -2.87353 0.00113 0.10676 0.20744 0.31420 -2.55933 D73 -0.00496 0.00000 -0.00986 0.00058 -0.00925 -0.01421 D74 3.13602 -0.00005 -0.00749 -0.00471 -0.01212 3.12390 D75 3.14158 0.00003 -0.00176 0.00278 0.00100 -3.14061 D76 -0.00063 -0.00002 0.00061 -0.00250 -0.00188 -0.00250 D77 2.94201 -0.00077 -0.18445 -0.11509 -0.29954 2.64246 D78 0.85347 -0.00104 -0.19521 -0.12092 -0.31613 0.53734 D79 -1.26859 -0.00058 -0.19569 -0.11667 -0.31237 -1.58096 D80 3.12479 -0.00010 -0.00661 -0.01516 -0.02179 3.10300 D81 0.99617 -0.00006 -0.00845 -0.01329 -0.02176 0.97442 D82 -1.02827 -0.00012 -0.00781 -0.01429 -0.02212 -1.05039 D83 -1.05945 -0.00001 -0.00364 -0.00985 -0.01346 -1.07290 D84 3.09513 0.00004 -0.00548 -0.00798 -0.01343 3.08170 D85 1.07068 -0.00002 -0.00485 -0.00898 -0.01379 1.05689 D86 1.03159 0.00002 -0.00727 -0.01084 -0.01812 1.01347 D87 -1.09702 0.00006 -0.00911 -0.00896 -0.01809 -1.11511 D88 -3.12147 0.00000 -0.00847 -0.00996 -0.01845 -3.13992 D89 1.06035 -0.00002 -0.00412 -0.00214 -0.00626 1.05409 D90 -1.06807 0.00002 -0.00558 -0.00129 -0.00688 -1.07494 D91 -3.09696 -0.00004 -0.00203 -0.00383 -0.00586 -3.10283 D92 1.05780 -0.00000 -0.00349 -0.00298 -0.00648 1.05133 D93 -1.06728 -0.00004 -0.00249 -0.00366 -0.00615 -1.07343 D94 3.08749 0.00000 -0.00395 -0.00282 -0.00677 3.08072 Item Value Threshold Converged? Maximum Force 0.002060 0.000450 NO RMS Force 0.000416 0.000300 NO Maximum Displacement 0.955415 0.001800 NO RMS Displacement 0.178641 0.001200 NO Predicted change in Energy=-1.095981D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 6.956785 -5.253622 2.127687 2 6 0 7.266167 -5.458899 3.594182 3 8 0 6.600190 -6.487135 1.598211 4 7 0 5.157749 -2.050484 1.634017 5 6 0 3.575387 -3.845298 1.745511 6 6 0 4.571138 -4.715340 1.907208 7 7 0 5.861252 -4.284785 1.925888 8 6 0 6.178911 -2.923201 1.876084 9 1 0 7.808327 -4.839482 1.614691 10 1 0 8.144386 -6.083332 3.698942 11 1 0 7.440122 -4.505762 4.075899 12 1 0 6.428393 -5.956976 4.074469 13 1 0 6.597237 -6.462876 0.652277 14 6 0 3.939388 -2.473566 1.577117 15 8 0 7.316921 -2.583097 2.054269 16 7 0 2.948484 -1.595109 1.343422 17 1 0 4.395693 -5.765440 2.019289 18 8 0 2.265906 -4.241300 1.736478 19 1 0 3.228666 -0.647642 1.286981 20 6 0 1.592961 -1.977017 1.290751 21 6 0 1.291121 -3.317823 1.509296 22 6 0 -0.006936 -3.787334 1.521046 23 6 0 0.536855 -1.093236 1.044162 24 6 0 -1.039576 -2.899379 1.304784 25 1 0 -0.172295 -4.831965 1.702672 26 6 0 -0.766462 -1.567831 1.060782 27 8 0 0.630428 0.238105 0.809297 28 1 0 -2.058052 -3.241173 1.311162 29 1 0 -1.554366 -0.863758 0.874118 30 6 0 1.663442 0.888015 0.112527 31 6 0 1.059747 2.139649 -0.516286 32 1 0 2.079661 0.238845 -0.653017 33 1 0 2.455846 1.193842 0.788956 34 7 0 2.006050 2.963469 -1.237821 35 1 0 0.601468 2.733704 0.265120 36 1 0 0.266840 1.841323 -1.191440 37 1 0 2.433947 2.471442 -1.996852 38 1 0 2.732219 3.313469 -0.644878 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512767 0.000000 3 O 1.388905 2.341943 0.000000 4 N 3.706795 4.461498 4.665382 0.000000 5 C 3.682837 4.432060 4.018760 2.395340 0.000000 6 C 2.455538 3.265263 2.711418 2.742299 1.332156 7 N 1.476333 2.477002 2.346007 2.360552 2.334708 8 C 2.469667 3.250193 3.599488 1.364919 2.765077 9 H 1.076941 2.143829 2.043190 3.847654 4.350091 10 H 2.137208 1.082663 2.638308 5.426581 5.449811 11 H 2.142065 1.082027 3.281808 4.147337 4.561041 12 H 2.136320 1.086564 2.538195 4.778182 4.245336 13 H 1.941237 3.179661 0.946250 4.743957 4.144689 14 C 4.139629 4.903900 4.815501 1.290984 1.429161 15 O 2.695699 3.262537 3.995398 2.263252 3.960752 16 N 5.483271 6.215882 6.109974 2.274349 2.370239 17 H 2.613981 3.288446 2.357532 3.811831 2.105897 18 O 4.814788 5.471401 4.883534 3.629453 1.368079 19 H 5.985041 6.691247 6.750090 2.410345 3.248918 20 C 6.340915 7.043761 6.745964 3.582030 2.761755 21 C 6.019092 6.680728 6.183741 4.070935 2.356246 22 C 7.142228 7.745325 7.137856 5.450081 3.589817 23 C 7.726470 8.416963 8.134196 4.755724 4.159136 24 C 8.376241 8.987651 8.445361 6.263853 4.731479 25 H 7.154174 7.700752 6.972593 6.012547 3.875625 26 C 8.623913 9.278020 8.874454 5.971418 4.950491 27 O 8.480567 9.178480 9.027142 5.139498 5.120885 28 H 9.272753 9.852490 9.251152 7.320503 5.682364 29 H 9.658263 10.310960 9.931942 6.858445 5.996939 30 C 8.354643 9.154003 8.998421 4.812473 5.359704 31 C 9.819680 10.637365 10.468477 6.242967 6.874864 32 H 7.854034 8.797888 8.410828 4.466114 4.966926 33 H 7.976242 8.675681 8.765152 4.305817 5.249885 34 N 10.166465 11.043251 10.884077 6.581823 7.597526 35 H 10.375769 11.073374 11.080869 6.747002 7.370143 36 H 10.300981 11.188656 10.828513 6.859327 7.204847 37 H 9.856191 10.839757 10.513713 6.407037 7.430301 38 H 9.946312 10.746198 10.772395 6.312571 7.594264 6 7 8 9 10 6 C 0.000000 7 N 1.360192 0.000000 8 C 2.407834 1.399035 0.000000 9 H 3.252748 2.048324 2.528923 0.000000 10 H 4.224904 3.404584 4.143951 2.450348 0.000000 11 H 3.602529 2.676604 2.989036 2.510875 1.768279 12 H 3.112568 2.781056 3.754854 3.033730 1.761141 13 H 2.955302 2.628276 3.768553 2.242406 3.438007 14 C 2.352365 2.663779 2.303697 4.535158 5.934186 15 O 3.479571 2.243032 1.201036 2.350740 3.954908 16 N 3.561840 4.007223 3.533159 5.849582 7.258789 17 H 1.070538 2.085408 3.358377 3.559096 4.120071 18 O 2.359652 3.600594 4.131402 5.575937 6.465359 19 H 4.328173 4.535143 3.772156 6.217090 7.715477 20 C 4.092428 4.893618 4.718984 6.850504 8.098294 21 C 3.587464 4.689846 4.917392 6.693319 7.707777 22 C 4.687118 5.903134 6.255996 7.886324 8.744077 23 C 5.489984 6.269978 5.989463 8.199643 9.477523 24 C 5.927963 7.065872 7.241099 9.063411 10.010730 25 H 4.749273 6.062419 6.634099 7.981110 8.643969 26 C 6.254057 7.215043 7.123198 9.194428 10.332127 27 O 6.424269 7.004629 6.474377 8.829087 10.235731 28 H 6.817228 8.011391 8.262433 9.999607 10.856754 29 H 7.309156 8.234139 8.065285 10.198767 11.370549 30 C 6.563015 6.904183 6.166439 8.533482 10.171759 31 C 8.074284 8.384033 7.586945 9.939449 11.643783 32 H 6.107877 6.435403 5.761835 7.984329 9.782145 33 H 6.375216 6.550172 5.656244 8.107520 9.684253 34 N 8.685333 8.798229 7.858885 10.133572 11.995642 35 H 8.599011 8.926515 8.105779 10.541029 12.100697 36 H 8.433175 8.862527 8.189199 10.458563 12.197202 37 H 8.453349 8.531173 7.624078 9.766105 11.757353 38 H 8.623024 8.610061 7.558505 9.866262 11.681618 11 12 13 14 15 11 H 0.000000 12 H 1.769073 0.000000 13 H 4.032609 3.463501 0.000000 14 C 4.756982 4.956417 4.882016 0.000000 15 O 2.792635 4.031594 4.187625 3.412829 0.000000 16 N 6.009421 6.212429 6.122599 1.344689 4.534828 17 H 3.883939 2.896950 2.683641 3.352636 4.319965 18 O 5.684658 5.073071 4.987114 2.439430 5.325728 19 H 6.356061 6.796865 6.750338 1.980732 4.587870 20 C 6.952761 6.853507 6.750803 2.415426 5.806376 21 C 6.768224 6.319557 6.227415 2.780411 6.094840 22 C 7.905826 7.255396 7.178327 4.159640 7.441330 23 C 8.275980 8.218817 8.106468 3.710334 7.014934 24 C 9.064481 8.531742 8.452525 5.004554 8.395999 25 H 7.980445 7.103531 7.041999 4.741703 7.827476 26 C 9.223361 8.950578 8.851689 4.819956 8.207245 27 O 8.918907 9.091578 8.973885 4.346484 7.363310 28 H 9.972876 9.329052 9.258916 6.052209 9.427374 29 H 10.218435 9.995377 9.891813 5.767757 9.113102 30 C 8.841447 9.233399 8.869569 4.315690 6.912366 31 C 10.293631 10.744893 10.297221 5.827213 8.250110 32 H 8.579539 8.924618 8.186901 3.973569 6.536180 33 H 8.254240 8.815323 8.706039 4.033853 6.284611 34 N 10.656181 11.285030 10.653988 6.420516 8.355095 35 H 10.662978 11.135175 10.985272 6.322871 8.750242 36 H 10.930980 11.247578 10.603440 6.306408 8.933855 37 H 10.517674 11.129006 10.206513 6.284322 8.111928 38 H 10.275722 11.039706 10.592351 6.315401 7.941938 16 17 18 19 20 16 N 0.000000 17 H 4.465744 0.000000 18 O 2.760929 2.634194 0.000000 19 H 0.989637 5.300008 3.747443 0.000000 20 C 1.409280 4.768461 2.403852 2.107790 0.000000 21 C 2.396270 3.986137 1.361847 3.306564 1.391628 22 C 3.684007 4.852246 2.327726 4.514595 2.426923 23 C 2.481408 6.137670 3.657762 2.739226 1.399012 24 C 4.196098 6.186031 3.593512 4.825818 2.789481 25 H 4.510605 4.673129 2.508955 5.408131 3.381795 26 C 3.725783 6.722091 4.098690 4.105966 2.405660 27 O 3.003223 7.189149 4.857934 2.786318 2.462730 28 H 5.270291 6.965931 4.458448 5.888664 3.863729 29 H 4.585933 7.793658 5.171647 4.805680 3.364313 30 C 3.054888 7.441062 5.413876 2.487471 3.098643 31 C 4.579766 8.946961 6.873592 3.965473 4.527321 32 H 2.846754 6.968261 5.080952 2.422739 2.987500 33 H 2.885892 7.328596 5.520384 2.058238 3.324261 34 N 5.322747 9.618369 7.798890 4.572696 5.565315 35 H 5.040818 9.471468 7.320241 4.402257 4.921978 36 H 5.042401 9.231417 7.040403 4.594555 4.743373 37 H 5.287629 9.371449 7.682896 4.598241 5.595032 38 H 5.300401 9.606848 7.934913 4.434968 5.747505 21 22 23 24 25 21 C 0.000000 22 C 1.380410 0.000000 23 C 2.394588 2.789497 0.000000 24 C 2.376778 1.378978 2.411475 0.000000 25 H 2.114618 1.073119 3.861945 2.155315 0.000000 26 C 2.738117 2.390589 1.387138 1.380995 3.379294 27 O 3.683903 4.137268 1.355134 3.588625 5.210383 28 H 3.355904 2.132937 3.379122 1.074317 2.497995 29 H 3.810864 3.370513 2.110636 2.143416 4.282906 30 C 4.447321 5.160715 2.462214 4.803347 6.214231 31 C 5.825849 6.357489 3.627666 5.754585 7.419238 32 H 4.236423 5.028972 2.652378 4.838499 6.027744 33 H 4.714933 5.604763 2.996395 5.407264 6.637194 34 N 6.892925 7.565502 4.880865 7.079101 8.611648 35 H 6.216476 6.668691 3.905963 5.958653 7.739807 36 H 5.912691 6.254144 3.698981 5.514718 7.287077 37 H 6.864016 7.583258 5.055062 7.198047 8.591783 38 H 7.119780 7.913003 5.204952 7.525098 8.960764 26 27 28 29 30 26 C 0.000000 27 O 2.296944 0.000000 28 H 2.128607 4.425513 0.000000 29 H 1.073012 2.447781 2.469171 0.000000 30 C 3.582569 1.405343 5.686514 3.742061 0.000000 31 C 4.423527 2.357404 6.481780 4.217495 1.525267 32 H 3.781746 2.058795 5.752321 4.093169 1.086608 33 H 4.252528 2.060582 6.349593 4.508079 1.085813 34 N 5.788185 3.675682 7.842947 5.637776 2.499666 35 H 4.583395 2.554404 6.623171 4.237951 2.134863 36 H 4.214564 2.589489 6.123716 3.860154 2.135328 37 H 5.992285 4.014343 7.984672 5.939080 2.747799 38 H 6.243167 3.998751 8.350815 6.175062 2.756587 31 32 33 34 35 31 C 0.000000 32 H 2.161475 0.000000 33 H 2.132441 1.769977 0.000000 34 N 1.447336 2.787650 2.727953 0.000000 35 H 1.083290 3.041767 2.466637 2.069897 0.000000 36 H 1.083297 2.478741 3.022077 2.070318 1.740657 37 H 2.047092 2.629810 3.064877 1.000657 2.922888 38 H 2.047328 3.143121 2.573924 1.000701 2.388373 36 37 38 36 H 0.000000 37 H 2.396267 0.000000 38 H 2.923019 1.620434 0.000000 Stoichiometry C14H16N4O4 Framework group C1[X(C14H16N4O4)] Deg. of freedom 108 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.700177 -0.487917 0.329728 2 6 0 5.428589 -0.276500 -0.979159 3 8 0 5.112747 0.508962 1.204413 4 7 0 1.203360 -1.540946 -0.305671 5 6 0 1.267436 0.822381 0.079341 6 6 0 2.587065 0.760355 0.250726 7 7 0 3.234671 -0.432339 0.160129 8 6 0 2.563379 -1.603198 -0.208319 9 1 0 4.909282 -1.467072 0.726379 10 1 0 6.489833 -0.437211 -0.837414 11 1 0 5.055607 -0.961863 -1.728788 12 1 0 5.275613 0.744628 -1.317565 13 1 0 4.853921 0.310210 2.092611 14 6 0 0.592489 -0.410857 -0.177708 15 8 0 3.201641 -2.596414 -0.428840 16 7 0 -0.747483 -0.372026 -0.283320 17 1 0 3.173306 1.629226 0.468523 18 8 0 0.585951 2.006601 0.148905 19 1 0 -1.177848 -1.232230 -0.516162 20 6 0 -1.482193 0.826064 -0.179150 21 6 0 -0.770123 2.004392 0.023656 22 6 0 -1.390316 3.235431 0.097377 23 6 0 -2.875561 0.904155 -0.277443 24 6 0 -2.761888 3.300186 -0.029810 25 1 0 -0.782704 4.107031 0.248062 26 6 0 -3.494970 2.143316 -0.206984 27 8 0 -3.734629 -0.125662 -0.472038 28 1 0 -3.266526 4.247172 0.022301 29 1 0 -4.564277 2.170176 -0.291927 30 6 0 -3.595898 -1.429785 0.032943 31 6 0 -5.002285 -1.995277 0.202456 32 1 0 -3.070750 -1.420778 0.984182 33 1 0 -3.055684 -2.061517 -0.665680 34 7 0 -5.045046 -3.363819 0.671548 35 1 0 -5.517625 -1.933843 -0.748421 36 1 0 -5.547414 -1.368123 0.897471 37 1 0 -4.612123 -3.470144 1.567420 38 1 0 -4.602222 -3.996121 0.034757 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4884339 0.1496558 0.1184450 Standard basis: 6-31G(d) (6D, 7F) There are 362 symmetry adapted cartesian basis functions of A symmetry. There are 362 symmetry adapted basis functions of A symmetry. 362 basis functions, 680 primitive gaussians, 362 cartesian basis functions 80 alpha electrons 80 beta electrons nuclear repulsion energy 1798.6089625438 Hartrees. NAtoms= 38 NActive= 38 NUniq= 38 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 362 RedAO= T EigKep= 3.07D-04 NBF= 362 NBsUse= 362 1.00D-06 EigRej= -1.00D+00 NBFU= 362 Initial guess from the checkpoint file: "gau.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999978 0.006297 0.001973 -0.000080 Ang= 0.76 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1056.69461598 A.U. after 15 cycles NFock= 15 Conv=0.46D-08 -V/T= 2.0014 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001713756 0.001380025 -0.000902659 2 6 -0.002932706 0.000116793 0.001752965 3 8 -0.001759238 -0.002046276 0.002030251 4 7 -0.003337573 0.000459163 -0.000477648 5 6 -0.002153433 -0.002346459 0.000111250 6 6 -0.006229286 0.000834133 0.000281696 7 7 0.002881159 -0.001700809 -0.001148373 8 6 0.001643039 -0.002688022 0.003528031 9 1 0.000523200 0.000899159 0.000237245 10 1 0.000257242 -0.000272149 0.000334614 11 1 0.001180737 -0.000473083 -0.000418283 12 1 0.001154802 0.000554661 0.000448207 13 1 0.001534570 0.001834459 -0.002589739 14 6 0.004300348 0.001512028 -0.000007864 15 8 -0.000209927 0.000400607 -0.002905168 16 7 -0.002692088 0.000298084 -0.000440801 17 1 0.001123044 -0.000122308 -0.000050058 18 8 0.002795179 0.000857752 -0.000133406 19 1 -0.000666888 0.003547891 0.000325544 20 6 -0.000547658 0.004630859 -0.000390016 21 6 -0.003607373 -0.003655525 0.000747314 22 6 0.004735224 -0.000551467 0.000276513 23 6 0.000821394 -0.002266638 -0.004620206 24 6 -0.001951297 0.004213837 -0.001257885 25 1 -0.000356601 0.000017668 0.000045390 26 6 -0.002699216 -0.003840743 0.000339655 27 8 0.003410398 0.001413227 0.009128103 28 1 0.000114308 -0.000388434 0.000158926 29 1 0.000293718 0.000366851 0.000000161 30 6 -0.000597045 -0.001013905 -0.004961107 31 6 0.000153967 -0.000845765 -0.001399241 32 1 0.000288593 0.000488142 0.000607277 33 1 0.001020135 -0.002214625 0.001567523 34 7 -0.000599648 0.000735050 -0.000162085 35 1 0.000077896 -0.000025774 0.000162848 36 1 -0.000248985 0.000203943 -0.000303313 37 1 0.000243314 -0.000317253 -0.000201996 38 1 0.000322940 0.000004902 0.000286336 ------------------------------------------------------------------- Cartesian Forces: Max 0.009128103 RMS 0.002058883 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011933358 RMS 0.001781205 Search for a local minimum. Step number 17 out of a maximum of 211 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 16 17 DE= -1.39D-03 DEPred=-1.10D-03 R= 1.27D+00 TightC=F SS= 1.41D+00 RLast= 9.34D-01 DXNew= 2.3225D+00 2.8009D+00 Trust test= 1.27D+00 RLast= 9.34D-01 DXMaxT set to 2.32D+00 ITU= 1 1 1 -1 0 1 1 1 1 0 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00082 0.00312 0.00315 0.00407 0.00862 Eigenvalues --- 0.01021 0.01164 0.01256 0.01399 0.01511 Eigenvalues --- 0.01714 0.01760 0.01827 0.01911 0.01959 Eigenvalues --- 0.02090 0.02096 0.02134 0.02201 0.02331 Eigenvalues --- 0.02352 0.02505 0.02570 0.02697 0.03736 Eigenvalues --- 0.03792 0.04140 0.05109 0.05419 0.05465 Eigenvalues --- 0.05639 0.05712 0.06016 0.06274 0.08236 Eigenvalues --- 0.09050 0.09691 0.11228 0.13052 0.14996 Eigenvalues --- 0.15611 0.15717 0.15952 0.15991 0.15999 Eigenvalues --- 0.16003 0.16009 0.16037 0.16135 0.16542 Eigenvalues --- 0.17287 0.18649 0.21437 0.22089 0.22131 Eigenvalues --- 0.22469 0.23265 0.23476 0.23672 0.23922 Eigenvalues --- 0.24777 0.24922 0.25002 0.25316 0.25773 Eigenvalues --- 0.25955 0.28178 0.28886 0.29183 0.32366 Eigenvalues --- 0.33502 0.33622 0.33675 0.33689 0.33807 Eigenvalues --- 0.33911 0.34232 0.35315 0.35410 0.36122 Eigenvalues --- 0.36615 0.37175 0.37748 0.38268 0.38803 Eigenvalues --- 0.38949 0.39072 0.39281 0.40431 0.41227 Eigenvalues --- 0.42554 0.42781 0.42894 0.43403 0.45204 Eigenvalues --- 0.46403 0.46629 0.48012 0.50103 0.53542 Eigenvalues --- 0.55108 0.56488 0.57474 0.57988 0.59283 Eigenvalues --- 0.69968 0.85094 1.28276 RFO step: Lambda=-1.50927981D-03 EMin= 8.18486340D-04 Quartic linear search produced a step of 0.10327. Iteration 1 RMS(Cart)= 0.10100501 RMS(Int)= 0.00315173 Iteration 2 RMS(Cart)= 0.01602830 RMS(Int)= 0.00011766 Iteration 3 RMS(Cart)= 0.00017122 RMS(Int)= 0.00010459 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00010459 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85872 0.00199 -0.00022 0.00252 0.00230 2.86102 R2 2.62465 0.00046 -0.00030 0.00143 0.00113 2.62578 R3 2.78987 0.00005 0.00068 0.00041 0.00108 2.79095 R4 2.03512 0.00065 0.00015 0.00215 0.00230 2.03743 R5 2.04594 0.00040 -0.00009 0.00010 0.00001 2.04595 R6 2.04473 -0.00041 -0.00019 -0.00129 -0.00148 2.04326 R7 2.05331 -0.00095 0.00028 0.00069 0.00097 2.05428 R8 1.78815 0.00263 -0.00035 0.00090 0.00055 1.78870 R9 2.57932 0.00181 -0.00076 -0.00106 -0.00182 2.57750 R10 2.43961 -0.00237 0.00063 0.00096 0.00157 2.44118 R11 2.51741 -0.00023 0.00042 0.00058 0.00101 2.51842 R12 2.70072 0.00256 -0.00069 -0.00072 -0.00145 2.69928 R13 2.58529 -0.00084 0.00086 0.00292 0.00368 2.58897 R14 2.57039 0.00440 -0.00119 0.00052 -0.00066 2.56973 R15 2.02302 -0.00007 -0.00005 -0.00035 -0.00040 2.02262 R16 2.64379 -0.00083 -0.00000 -0.00170 -0.00170 2.64210 R17 2.26963 -0.00052 0.00023 0.00228 0.00251 2.27214 R18 2.54109 0.00152 -0.00005 0.00313 0.00317 2.54426 R19 1.87014 0.00319 -0.00007 0.00116 0.00109 1.87123 R20 2.66315 -0.00209 -0.00011 -0.00064 -0.00065 2.66250 R21 2.57352 0.00079 -0.00030 -0.00243 -0.00280 2.57071 R22 2.62980 0.00075 -0.00116 -0.00170 -0.00282 2.62698 R23 2.64375 -0.00684 0.00091 0.00018 0.00110 2.64485 R24 2.60860 -0.00187 0.00118 0.00282 0.00400 2.61260 R25 2.60589 0.00426 -0.00103 -0.00043 -0.00147 2.60442 R26 2.02790 0.00005 0.00001 -0.00000 0.00001 2.02791 R27 2.62131 0.00180 -0.00113 -0.00211 -0.00325 2.61807 R28 2.56083 -0.00208 0.00028 0.00502 0.00531 2.56614 R29 2.60970 -0.00139 0.00123 0.00335 0.00456 2.61426 R30 2.03016 0.00002 -0.00001 -0.00024 -0.00025 2.02991 R31 2.02770 0.00003 -0.00001 0.00000 -0.00001 2.02769 R32 2.65571 0.00129 0.00019 0.00305 0.00324 2.65895 R33 2.88234 0.00049 0.00002 0.00046 0.00048 2.88282 R34 2.05339 -0.00061 -0.00002 -0.00096 -0.00098 2.05241 R35 2.05189 0.00110 -0.00004 -0.00015 -0.00019 2.05170 R36 2.73507 0.00026 0.00005 0.00133 0.00138 2.73645 R37 2.04712 0.00007 0.00001 0.00048 0.00049 2.04761 R38 2.04713 0.00032 0.00000 0.00076 0.00076 2.04790 R39 1.89097 0.00041 -0.00003 0.00096 0.00093 1.89190 R40 1.89105 0.00041 -0.00003 0.00090 0.00087 1.89192 A1 1.87712 0.00161 -0.00017 0.00211 0.00193 1.87905 A2 1.95338 -0.00058 -0.00028 -0.00438 -0.00466 1.94872 A3 1.93077 -0.00038 0.00070 0.00525 0.00594 1.93671 A4 1.91792 -0.00083 -0.00003 -0.00150 -0.00153 1.91639 A5 1.94222 -0.00044 -0.00018 0.00125 0.00105 1.94328 A6 1.84344 0.00055 -0.00004 -0.00285 -0.00288 1.84057 A7 1.91554 0.00004 0.00039 -0.00281 -0.00244 1.91311 A8 1.92296 -0.00026 0.00070 0.00407 0.00478 1.92773 A9 1.91030 0.00156 -0.00245 -0.00434 -0.00680 1.90350 A10 1.91194 -0.00048 0.00073 0.00179 0.00251 1.91446 A11 1.89471 -0.00064 0.00021 -0.00065 -0.00047 1.89424 A12 1.90812 -0.00022 0.00043 0.00188 0.00231 1.91043 A13 1.93812 -0.00380 0.00216 0.00267 0.00482 1.94295 A14 2.09941 0.00058 -0.00044 -0.00099 -0.00144 2.09798 A15 2.03844 -0.00060 0.00029 0.00179 0.00209 2.04053 A16 2.12611 -0.00006 -0.00044 -0.00257 -0.00300 2.12311 A17 2.11863 0.00066 0.00016 0.00080 0.00090 2.11953 A18 2.09890 0.00020 -0.00047 -0.00220 -0.00267 2.09623 A19 2.13040 0.00103 -0.00078 -0.00286 -0.00366 2.12673 A20 2.05387 -0.00124 0.00128 0.00509 0.00635 2.06022 A21 2.09206 0.00280 0.00073 0.00393 0.00447 2.09653 A22 2.06582 -0.00193 -0.00081 -0.00175 -0.00276 2.06306 A23 2.12109 -0.00089 0.00009 0.00085 0.00077 2.12186 A24 2.04735 0.00024 0.00007 0.00172 0.00175 2.04910 A25 2.15813 -0.00101 0.00115 0.00252 0.00361 2.16173 A26 2.07768 0.00078 -0.00121 -0.00409 -0.00537 2.07231 A27 2.15283 0.00046 -0.00020 -0.00058 -0.00087 2.15196 A28 2.08176 0.00027 -0.00010 -0.00030 -0.00047 2.08128 A29 2.04859 -0.00073 0.00029 0.00086 0.00130 2.04988 A30 2.01166 0.00201 0.00048 0.00485 0.00444 2.01610 A31 2.13916 -0.00111 -0.00074 -0.00446 -0.00566 2.13350 A32 2.12896 -0.00091 -0.00007 -0.00414 -0.00505 2.12392 A33 2.08282 0.00014 -0.00080 -0.00231 -0.00325 2.07957 A34 2.05313 0.00268 0.00059 0.00367 0.00445 2.05759 A35 2.16699 -0.00456 -0.00082 -0.00619 -0.00715 2.15984 A36 2.06303 0.00188 0.00023 0.00257 0.00273 2.06575 A37 2.12268 -0.00164 0.00038 0.00071 0.00111 2.12378 A38 2.02753 0.00321 -0.00008 0.00342 0.00331 2.03084 A39 2.13294 -0.00157 -0.00031 -0.00413 -0.00442 2.12851 A40 2.07581 0.00001 0.00013 0.00204 0.00217 2.07798 A41 2.06853 0.00035 -0.00053 -0.00161 -0.00214 2.06639 A42 2.13884 -0.00036 0.00039 -0.00043 -0.00004 2.13880 A43 2.08407 0.00166 0.00006 0.00169 0.00176 2.08583 A44 2.21311 -0.01055 -0.00161 -0.01543 -0.01706 2.19605 A45 1.98568 0.00889 0.00152 0.01353 0.01501 2.00070 A46 2.09495 -0.00005 0.00002 0.00046 0.00046 2.09541 A47 2.09917 -0.00041 0.00044 0.00043 0.00088 2.10004 A48 2.08897 0.00046 -0.00047 -0.00093 -0.00140 2.08757 A49 2.11510 -0.00192 -0.00018 -0.00287 -0.00305 2.11205 A50 2.05255 0.00049 0.00072 0.00349 0.00421 2.05676 A51 2.11553 0.00143 -0.00054 -0.00062 -0.00116 2.11436 A52 2.20312 -0.01193 -0.00226 -0.02092 -0.02319 2.17994 A53 1.86811 0.00191 0.00039 0.00648 0.00685 1.87497 A54 1.93326 -0.00026 -0.00007 -0.00163 -0.00174 1.93152 A55 1.93673 -0.00227 0.00011 -0.00381 -0.00370 1.93303 A56 1.92987 -0.00088 0.00125 0.00341 0.00465 1.93452 A57 1.89077 0.00232 -0.00134 -0.00089 -0.00222 1.88855 A58 1.90459 -0.00074 -0.00033 -0.00334 -0.00367 1.90092 A59 1.99745 0.00030 -0.00005 -0.00055 -0.00061 1.99684 A60 1.89659 -0.00027 0.00007 -0.00010 -0.00003 1.89656 A61 1.89722 0.00023 0.00003 0.00174 0.00177 1.89899 A62 1.90081 -0.00008 -0.00001 -0.00067 -0.00068 1.90013 A63 1.90139 -0.00023 -0.00001 -0.00077 -0.00078 1.90061 A64 1.86600 0.00004 -0.00001 0.00041 0.00040 1.86640 A65 1.95828 -0.00014 -0.00004 -0.00177 -0.00180 1.95647 A66 1.95859 -0.00015 -0.00001 -0.00201 -0.00202 1.95656 A67 1.88717 0.00003 0.00008 -0.00034 -0.00027 1.88690 D1 1.14703 0.00019 0.00692 -0.00415 0.00278 1.14981 D2 -3.02938 -0.00055 0.00851 -0.00114 0.00738 -3.02200 D3 -0.93067 0.00000 0.00793 0.00097 0.00889 -0.92178 D4 -3.02799 -0.00013 0.00660 -0.00729 -0.00067 -3.02866 D5 -0.92121 -0.00087 0.00819 -0.00428 0.00392 -0.91729 D6 1.17750 -0.00032 0.00761 -0.00217 0.00544 1.18294 D7 -0.97739 -0.00007 0.00683 -0.01021 -0.00338 -0.98078 D8 1.12938 -0.00081 0.00842 -0.00720 0.00121 1.13060 D9 -3.05509 -0.00026 0.00784 -0.00509 0.00273 -3.05236 D10 -2.90431 0.00038 0.00408 0.06312 0.06720 -2.83711 D11 1.24853 0.00059 0.00454 0.06805 0.07260 1.32113 D12 -0.78705 0.00070 0.00472 0.07173 0.07644 -0.71060 D13 -1.54398 0.00032 -0.01972 -0.04206 -0.06178 -1.60576 D14 1.50066 0.00011 -0.01973 -0.00734 -0.02707 1.47358 D15 0.54034 0.00141 -0.02013 -0.04323 -0.06335 0.47699 D16 -2.69821 0.00121 -0.02014 -0.00850 -0.02865 -2.72685 D17 2.63696 0.00076 -0.02038 -0.04419 -0.06458 2.57238 D18 -0.60159 0.00055 -0.02040 -0.00946 -0.02987 -0.63146 D19 0.10576 0.00018 0.00535 -0.00500 0.00035 0.10611 D20 -3.02701 -0.00174 0.00498 -0.02377 -0.01884 -3.04585 D21 -0.00974 -0.00020 0.00038 0.00345 0.00383 -0.00591 D22 3.13639 -0.00007 0.00073 0.00994 0.01065 -3.13614 D23 0.01594 -0.00014 0.00144 0.00402 0.00549 0.02143 D24 -3.11818 -0.00009 0.00002 -0.00111 -0.00105 -3.11924 D25 -3.12885 -0.00005 0.00243 0.01237 0.01482 -3.11402 D26 0.02021 0.00000 0.00101 0.00723 0.00828 0.02849 D27 -0.05451 0.00023 -0.00397 -0.00281 -0.00680 -0.06130 D28 3.08262 0.00011 -0.00431 -0.00919 -0.01351 3.06911 D29 3.09027 0.00014 -0.00494 -0.01111 -0.01610 3.07416 D30 -0.05579 0.00002 -0.00529 -0.01749 -0.02282 -0.07861 D31 -3.09202 -0.00007 0.00232 0.00631 0.00861 -3.08341 D32 0.04623 0.00003 0.00335 0.01503 0.01837 0.06460 D33 3.12419 -0.00026 0.00431 0.02966 0.03401 -3.12499 D34 0.08270 0.00000 0.00437 -0.00606 -0.00171 0.08099 D35 -0.02455 -0.00029 0.00564 0.03454 0.04026 0.01572 D36 -3.06604 -0.00003 0.00571 -0.00117 0.00455 -3.06149 D37 3.09589 0.00003 -0.00789 -0.02927 -0.03708 3.05881 D38 -0.05411 0.00185 -0.00751 -0.01136 -0.01886 -0.07297 D39 -0.14435 0.00003 -0.00787 0.00624 -0.00163 -0.14598 D40 2.98884 0.00185 -0.00749 0.02415 0.01659 3.00543 D41 -0.06688 -0.00047 -0.00774 -0.04345 -0.05133 -0.11821 D42 -3.12151 -0.00028 0.00377 0.00464 0.00839 -3.11312 D43 3.07899 -0.00035 -0.00741 -0.03734 -0.04490 3.03409 D44 0.02436 -0.00016 0.00410 0.01074 0.01483 0.03918 D45 0.01477 0.00023 -0.00108 -0.00200 -0.00306 0.01171 D46 -3.13619 0.00004 -0.00063 0.00428 0.00371 -3.13249 D47 -3.03408 0.00029 0.01120 0.04885 0.05985 -2.97423 D48 0.09814 0.00010 0.01166 0.05513 0.06662 0.16476 D49 -0.00455 0.00003 -0.00014 -0.00574 -0.00586 -0.01041 D50 -3.13622 0.00005 0.00035 -0.00582 -0.00551 3.14145 D51 -0.02568 -0.00018 -0.00105 -0.00088 -0.00192 -0.02761 D52 3.10539 -0.00018 -0.00157 -0.00075 -0.00225 3.10314 D53 3.12471 0.00003 -0.00147 -0.00673 -0.00826 3.11645 D54 -0.02741 0.00003 -0.00199 -0.00659 -0.00859 -0.03599 D55 -3.10213 0.00040 0.00167 0.00151 0.00319 -3.09893 D56 0.01034 0.00027 0.00022 -0.00787 -0.00756 0.00279 D57 0.03005 0.00021 0.00213 0.00783 0.00999 0.04004 D58 -3.14067 0.00008 0.00068 -0.00155 -0.00075 -3.14142 D59 3.13533 -0.00016 -0.00012 0.00063 0.00056 3.13589 D60 -0.00209 -0.00003 -0.00000 0.00107 0.00110 -0.00099 D61 0.00372 -0.00014 0.00037 0.00052 0.00088 0.00460 D62 -3.13370 -0.00000 0.00049 0.00095 0.00142 -3.13228 D63 0.01731 -0.00001 0.00113 0.00436 0.00548 0.02279 D64 -3.13956 0.00015 0.00006 0.00113 0.00119 -3.13837 D65 -3.12863 -0.00015 0.00100 0.00390 0.00491 -3.12372 D66 -0.00231 0.00001 -0.00007 0.00068 0.00063 -0.00169 D67 -0.01002 -0.00030 -0.00071 -0.00312 -0.00384 -0.01386 D68 3.13494 -0.00021 -0.00042 -0.00203 -0.00248 3.13245 D69 -3.12613 0.00011 0.00059 0.00553 0.00624 -3.11989 D70 0.01882 0.00021 0.00087 0.00662 0.00760 0.02642 D71 0.60999 0.00262 0.03383 0.17687 0.21070 0.82068 D72 -2.55933 0.00241 0.03245 0.16780 0.20025 -2.35908 D73 -0.01421 0.00022 -0.00096 -0.00306 -0.00400 -0.01821 D74 3.12390 0.00012 -0.00125 -0.00418 -0.00539 3.11851 D75 -3.14061 0.00006 0.00010 0.00014 0.00024 -3.14037 D76 -0.00250 -0.00003 -0.00019 -0.00099 -0.00115 -0.00366 D77 2.64246 -0.00087 -0.03093 -0.14842 -0.17935 2.46311 D78 0.53734 -0.00084 -0.03265 -0.15565 -0.18829 0.34905 D79 -1.58096 0.00181 -0.03226 -0.14772 -0.17999 -1.76095 D80 3.10300 -0.00034 -0.00225 -0.00886 -0.01112 3.09188 D81 0.97442 -0.00024 -0.00225 -0.00754 -0.00980 0.96461 D82 -1.05039 -0.00027 -0.00228 -0.00893 -0.01123 -1.06162 D83 -1.07290 0.00002 -0.00139 -0.00485 -0.00623 -1.07913 D84 3.08170 0.00012 -0.00139 -0.00354 -0.00491 3.07679 D85 1.05689 0.00009 -0.00142 -0.00492 -0.00633 1.05056 D86 1.01347 0.00003 -0.00187 -0.00747 -0.00934 1.00413 D87 -1.11511 0.00013 -0.00187 -0.00615 -0.00802 -1.12313 D88 -3.13992 0.00010 -0.00191 -0.00754 -0.00944 3.13382 D89 1.05409 0.00008 -0.00065 -0.00370 -0.00435 1.04974 D90 -1.07494 0.00026 -0.00071 -0.00048 -0.00119 -1.07613 D91 -3.10283 -0.00012 -0.00061 -0.00471 -0.00531 -3.10814 D92 1.05133 0.00005 -0.00067 -0.00148 -0.00215 1.04918 D93 -1.07343 -0.00025 -0.00064 -0.00501 -0.00564 -1.07907 D94 3.08072 -0.00007 -0.00070 -0.00178 -0.00248 3.07825 Item Value Threshold Converged? Maximum Force 0.011933 0.000450 NO RMS Force 0.001781 0.000300 NO Maximum Displacement 0.438194 0.001800 NO RMS Displacement 0.104378 0.001200 NO Predicted change in Energy=-1.023361D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 6.962492 -5.274691 2.117909 2 6 0 7.296011 -5.550352 3.568744 3 8 0 6.589007 -6.479425 1.534953 4 7 0 5.176272 -2.043900 1.813231 5 6 0 3.588782 -3.836270 1.763761 6 6 0 4.576850 -4.720084 1.900349 7 7 0 5.865432 -4.294515 1.987643 8 6 0 6.185612 -2.934324 2.034024 9 1 0 7.803095 -4.834880 1.605679 10 1 0 8.173983 -6.181248 3.626278 11 1 0 7.477342 -4.624631 4.097186 12 1 0 6.463231 -6.074179 4.031149 13 1 0 6.625704 -6.430702 0.590380 14 6 0 3.959188 -2.458755 1.689166 15 8 0 7.324015 -2.615610 2.253430 16 7 0 2.978677 -1.563667 1.465309 17 1 0 4.390692 -5.773195 1.943970 18 8 0 2.277216 -4.227793 1.704837 19 1 0 3.250228 -0.612627 1.513355 20 6 0 1.626242 -1.942528 1.353583 21 6 0 1.314378 -3.289695 1.496266 22 6 0 0.011046 -3.748245 1.446913 23 6 0 0.583652 -1.040869 1.110923 24 6 0 -1.009458 -2.844242 1.244972 25 1 0 -0.165260 -4.799297 1.572600 26 6 0 -0.721816 -1.502704 1.067901 27 8 0 0.715021 0.300795 0.947555 28 1 0 -2.029765 -3.177906 1.206086 29 1 0 -1.500931 -0.787056 0.888523 30 6 0 1.668268 0.921446 0.119351 31 6 0 0.987271 2.112006 -0.548501 32 1 0 2.042704 0.223609 -0.623893 33 1 0 2.503280 1.293129 0.705336 34 7 0 1.858120 2.903696 -1.392150 35 1 0 0.570654 2.750127 0.221765 36 1 0 0.156210 1.750815 -1.142879 37 1 0 2.246767 2.366051 -2.141944 38 1 0 2.613786 3.310717 -0.876761 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513984 0.000000 3 O 1.389501 2.345067 0.000000 4 N 3.704244 4.457614 4.663383 0.000000 5 C 3.684617 4.465377 4.004994 2.394820 0.000000 6 C 2.458905 3.296472 2.697698 2.743876 1.332690 7 N 1.476907 2.474583 2.345703 2.360218 2.333077 8 C 2.467367 3.229854 3.602714 1.363954 2.762260 9 H 1.078159 2.150038 2.045371 3.838339 4.333896 10 H 2.136524 1.082670 2.640965 5.421352 5.476492 11 H 2.145970 1.081245 3.285489 4.143857 4.602966 12 H 2.132822 1.087076 2.532003 4.776879 4.290891 13 H 1.945028 3.177260 0.946541 4.779147 4.163027 14 C 4.139221 4.921908 4.806821 1.291816 1.428395 15 O 2.686964 3.216138 3.998189 2.265707 3.960020 16 N 5.483464 6.241592 6.099510 2.276202 2.371925 17 H 2.625436 3.336229 2.344919 3.813380 2.104094 18 O 4.818551 5.514672 4.867263 3.631206 1.370024 19 H 5.990095 6.706274 6.750351 2.418287 3.251030 20 C 6.337434 7.075988 6.726468 3.581098 2.757909 21 C 6.018957 6.722028 6.164219 4.070220 2.354402 22 C 7.148627 7.798748 7.122968 5.451471 3.592817 23 C 7.721973 8.451750 8.113075 4.753048 4.155871 24 C 8.379802 9.039013 8.428245 6.263123 4.732554 25 H 7.164372 7.760106 6.960200 6.015154 3.880309 26 C 8.624326 9.323263 8.856299 5.969577 4.950859 27 O 8.454979 9.187817 8.990003 5.113683 5.102940 28 H 9.278395 9.908620 9.235335 7.319943 5.684409 29 H 9.658146 10.356580 9.913024 6.857097 5.997409 30 C 8.391374 9.244132 8.999472 4.895773 5.387793 31 C 9.867943 10.745401 10.465798 6.355869 6.891763 32 H 7.871029 8.860816 8.382133 4.571698 4.957203 33 H 8.063262 8.831908 8.820092 4.416795 5.348767 34 N 10.259686 11.209463 10.908355 6.764859 7.640819 35 H 10.433056 11.195117 11.096381 6.835728 7.407258 36 H 10.310963 11.246475 10.783716 6.952659 7.172630 37 H 9.938075 10.989825 10.517465 6.608561 7.451464 38 H 10.079113 10.963771 10.838156 6.517232 7.681301 6 7 8 9 10 6 C 0.000000 7 N 1.359843 0.000000 8 C 2.407265 1.398137 0.000000 9 H 3.241708 2.047543 2.532162 0.000000 10 H 4.248906 3.402101 4.126913 2.456234 0.000000 11 H 3.639788 2.675332 2.963502 2.521493 1.769214 12 H 3.151558 2.774974 3.731524 3.035458 1.761265 13 H 2.973220 2.663391 3.808208 2.227943 3.417027 14 C 2.353659 2.663244 2.302620 4.519797 5.947592 15 O 3.478562 2.239829 1.202364 2.360987 3.914196 16 N 3.564602 4.007957 3.533634 5.830571 7.278946 17 H 1.070327 2.088841 3.359916 3.555189 4.160524 18 O 2.359849 3.599961 4.130010 5.560012 6.502290 19 H 4.333692 4.540985 3.778605 6.210036 7.727700 20 C 4.088992 4.889233 4.715348 6.825157 8.124334 21 C 3.585110 4.686492 4.913694 6.671058 7.742881 22 C 4.690057 5.904628 6.255592 7.869054 8.792194 23 C 5.486842 6.265145 5.984917 8.170658 9.505978 24 C 5.929176 7.065335 7.238767 9.041783 10.056928 25 H 4.754083 6.065997 6.635105 7.968504 8.698871 26 C 6.254628 7.213319 7.120077 9.168791 10.371563 27 O 6.405526 6.980358 6.447773 8.777761 10.238582 28 H 6.819653 8.011977 8.260583 9.979498 10.908431 29 H 7.309714 8.232474 8.062622 10.171730 11.410371 30 C 6.592318 6.950752 6.240139 8.542866 10.250421 31 C 8.096876 8.442275 7.691400 9.967707 11.741196 32 H 6.101950 6.468912 5.848141 7.983821 9.832534 33 H 6.471976 6.646062 5.761626 8.151757 9.826244 34 N 8.738081 8.904819 8.034198 10.208588 12.149525 35 H 8.641256 8.987769 8.192986 10.571460 12.213549 36 H 8.406892 8.884898 8.270244 10.459484 12.245292 37 H 8.484263 8.631997 7.813269 9.837218 11.893721 38 H 8.721222 8.753146 7.760872 9.972070 11.886570 11 12 13 14 15 11 H 0.000000 12 H 1.770302 0.000000 13 H 4.035451 3.463004 0.000000 14 C 4.781944 4.982610 4.908564 0.000000 15 O 2.731137 3.982829 4.219988 3.415415 0.000000 16 N 6.044359 6.250630 6.144456 1.346364 4.539789 17 H 3.934837 2.956742 2.694401 3.352108 4.320936 18 O 5.737780 5.132601 5.000417 2.441059 5.326375 19 H 6.375018 6.818447 6.789383 1.985377 4.599500 20 C 6.996885 6.901910 6.761716 2.412828 5.807528 21 C 6.821214 6.378845 6.236725 2.778973 6.094541 22 C 7.971046 7.329320 7.189083 4.160444 7.443981 23 C 8.323706 8.272326 8.113424 3.706617 7.015527 24 C 9.128564 8.604438 8.460903 5.003333 8.397382 25 H 8.050678 7.183780 7.052903 4.743711 7.830790 26 C 9.281660 9.016880 8.859980 4.817863 8.208499 27 O 8.939183 9.120897 8.965311 4.323161 7.340949 28 H 10.041741 9.407463 9.266980 6.051289 9.429015 29 H 10.277737 10.062685 9.898577 5.766152 9.115166 30 C 8.962560 9.339839 8.879871 4.374745 7.003752 31 C 10.444411 10.861536 10.298876 5.893327 8.387819 32 H 8.679246 8.992920 8.170569 4.027186 6.650745 33 H 8.441909 9.001081 8.755864 4.142972 6.396430 34 N 10.880450 11.455194 10.667299 6.531836 8.580735 35 H 10.821659 11.273963 11.003960 6.384973 8.861529 36 H 11.031934 11.303964 10.573351 6.340631 9.054171 37 H 10.731043 11.274889 10.199193 6.394415 8.361502 38 H 10.552918 11.268632 10.636880 6.456074 8.191807 16 17 18 19 20 16 N 0.000000 17 H 4.465762 0.000000 18 O 2.765319 2.629113 0.000000 19 H 0.990214 5.302598 3.748712 0.000000 20 C 1.408935 4.760751 2.401995 2.105111 0.000000 21 C 2.397921 3.978934 1.360363 3.303710 1.390136 22 C 3.685045 4.850648 2.330669 4.508748 2.424497 23 C 2.476903 6.130451 3.657510 2.730561 1.399595 24 C 4.194477 6.182959 3.595541 4.816332 2.787795 25 H 4.512777 4.673660 2.511931 5.403450 3.379139 26 C 3.722271 6.718805 4.101950 4.094850 2.405918 27 O 2.977990 7.169153 4.849953 2.753497 2.455134 28 H 5.268535 6.964357 4.461065 5.878213 3.861904 29 H 4.582869 7.790171 5.174885 4.795242 3.366097 30 C 3.115214 7.453793 5.422107 2.607532 3.118884 31 C 4.640226 8.942711 6.850879 4.098274 4.523876 32 H 2.904336 6.933154 5.029211 2.593306 2.962432 33 H 2.994134 7.418185 5.615219 2.200621 3.414512 34 N 5.420153 9.634939 7.786213 4.769115 5.574828 35 H 5.094487 9.497668 7.335068 4.489592 4.941284 36 H 5.074914 9.168980 6.953554 4.713214 4.694050 37 H 5.384296 9.356197 7.633966 4.820858 5.582796 38 H 5.420152 9.676330 7.975403 4.637924 5.791913 21 22 23 24 25 21 C 0.000000 22 C 1.382526 0.000000 23 C 2.395761 2.787589 0.000000 24 C 2.379451 1.378198 2.410005 0.000000 25 H 2.115196 1.073122 3.860025 2.154587 0.000000 26 C 2.742795 2.392320 1.385421 1.383408 3.381124 27 O 3.681295 4.140008 1.357943 3.599103 5.213110 28 H 3.358570 2.132650 3.377268 1.074184 2.497923 29 H 3.815563 3.371426 2.111722 2.144905 4.283696 30 C 4.444642 5.129797 2.451588 4.755801 6.180668 31 C 5.785020 6.267156 3.585696 5.636299 7.320759 32 H 4.167594 4.918485 2.595635 4.713816 5.910099 33 H 4.800139 5.672444 3.049101 5.454207 6.707526 34 N 6.855414 7.464602 4.842441 6.943790 8.498230 35 H 6.217470 6.636489 3.893895 5.902599 7.704552 36 H 5.806306 6.080112 3.613285 5.308029 7.097967 37 H 6.789211 7.433906 4.995418 7.015793 8.423653 38 H 7.133383 7.874177 5.196983 7.450716 8.915985 26 27 28 29 30 26 C 0.000000 27 O 2.309024 0.000000 28 H 2.129819 4.438699 0.000000 29 H 1.073008 2.469281 2.469144 0.000000 30 C 3.533942 1.407057 5.626822 3.681634 0.000000 31 C 4.312756 2.364908 6.337528 4.081758 1.525522 32 H 3.672178 2.058677 5.612854 3.983239 1.086090 33 H 4.283618 2.059434 6.386658 4.516020 1.085713 34 N 5.667829 3.681846 7.671530 5.486926 2.500000 35 H 4.524709 2.558679 6.547720 4.153034 2.135256 36 H 4.030367 2.604754 5.881192 3.648767 2.137147 37 H 5.838052 4.019519 7.761024 5.759432 2.744996 38 H 6.170654 3.999133 8.246396 6.069504 2.755878 31 32 33 34 35 31 C 0.000000 32 H 2.164641 0.000000 33 H 2.130951 1.767160 0.000000 34 N 1.448066 2.794130 2.722060 0.000000 35 H 1.083548 3.043906 2.468143 2.070236 0.000000 36 H 1.083701 2.482049 3.022270 2.070693 1.741448 37 H 2.046932 2.633663 3.053517 1.001149 2.923010 38 H 2.047001 3.149653 2.566301 1.001161 2.386506 36 37 38 36 H 0.000000 37 H 2.397306 0.000000 38 H 2.922977 1.621045 0.000000 Stoichiometry C14H16N4O4 Framework group C1[X(C14H16N4O4)] Deg. of freedom 108 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.705265 -0.482340 0.399724 2 6 0 5.499366 -0.260565 -0.870066 3 8 0 5.071730 0.506699 1.304278 4 7 0 1.248868 -1.527930 -0.425795 5 6 0 1.270456 0.812581 0.080867 6 6 0 2.586056 0.759609 0.286910 7 7 0 3.250834 -0.418854 0.151017 8 6 0 2.605810 -1.575869 -0.296251 9 1 0 4.885543 -1.466888 0.800463 10 1 0 6.551261 -0.426184 -0.674463 11 1 0 5.163313 -0.932149 -1.647970 12 1 0 5.366421 0.767643 -1.196943 13 1 0 4.820901 0.275635 2.187246 14 6 0 0.618566 -0.413487 -0.253963 15 8 0 3.267332 -2.551473 -0.533450 16 7 0 -0.721644 -0.389462 -0.380279 17 1 0 3.150148 1.626767 0.561569 18 8 0 0.574489 1.988671 0.177852 19 1 0 -1.134575 -1.228892 -0.704886 20 6 0 -1.468718 0.796795 -0.239664 21 6 0 -0.777144 1.973353 0.024751 22 6 0 -1.421120 3.191850 0.134008 23 6 0 -2.862369 0.856192 -0.354007 24 6 0 -2.789970 3.241606 -0.018325 25 1 0 -0.830032 4.065622 0.330798 26 6 0 -3.504088 2.079607 -0.249864 27 8 0 -3.684480 -0.194300 -0.608192 28 1 0 -3.310645 4.177929 0.059574 29 1 0 -4.572280 2.095370 -0.350183 30 6 0 -3.623627 -1.440157 0.042919 31 6 0 -5.057836 -1.910559 0.264239 32 1 0 -3.095272 -1.353439 0.987860 33 1 0 -3.117801 -2.173991 -0.577081 34 7 0 -5.171111 -3.220139 0.871746 35 1 0 -5.570388 -1.921564 -0.690353 36 1 0 -5.569853 -1.188276 0.889181 37 1 0 -4.738601 -3.255463 1.773959 38 1 0 -4.763219 -3.935881 0.302832 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5004544 0.1469737 0.1183206 Standard basis: 6-31G(d) (6D, 7F) There are 362 symmetry adapted cartesian basis functions of A symmetry. There are 362 symmetry adapted basis functions of A symmetry. 362 basis functions, 680 primitive gaussians, 362 cartesian basis functions 80 alpha electrons 80 beta electrons nuclear repulsion energy 1797.6330918011 Hartrees. NAtoms= 38 NActive= 38 NUniq= 38 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 362 RedAO= T EigKep= 3.06D-04 NBF= 362 NBsUse= 362 1.00D-06 EigRej= -1.00D+00 NBFU= 362 Initial guess from the checkpoint file: "gau.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.002782 0.001627 0.000199 Ang= 0.37 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1056.69603249 A.U. after 14 cycles NFock= 14 Conv=0.58D-08 -V/T= 2.0014 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001543887 0.001844907 -0.000351329 2 6 -0.003307964 -0.001363179 0.000499538 3 8 -0.000802010 -0.001967711 0.002016010 4 7 -0.004548949 0.000384250 0.000432438 5 6 -0.003448122 -0.002860298 0.000255122 6 6 -0.006109404 0.001958202 0.000650754 7 7 0.001160934 -0.002503065 -0.001887801 8 6 0.004490752 -0.003220400 0.000995325 9 1 0.000536016 0.000037104 0.001120204 10 1 0.000390700 -0.000220461 0.000596345 11 1 0.001145830 -0.000180204 -0.000637142 12 1 0.001534850 0.000759477 0.000637272 13 1 0.001219468 0.002405045 -0.001831772 14 6 0.005388711 0.002998968 -0.000410261 15 8 -0.002163004 0.001103962 -0.002227504 16 7 -0.003680020 -0.000484090 -0.000240426 17 1 0.001746766 -0.000211210 -0.000066159 18 8 0.004148875 0.000582297 -0.000013719 19 1 -0.000840379 0.004487043 0.000213317 20 6 0.000060326 0.005168470 -0.000406307 21 6 -0.005230074 -0.002789535 0.000210906 22 6 0.005557628 -0.000431163 0.000496107 23 6 -0.000125694 -0.001047498 -0.005244148 24 6 -0.001825027 0.004957509 -0.001520398 25 1 -0.000536724 -0.000034212 0.000076880 26 6 -0.002432676 -0.004714085 0.000082495 27 8 0.005059559 -0.000806477 0.011631811 28 1 0.000070215 -0.000617164 0.000179820 29 1 0.000351474 0.000517949 0.000180541 30 6 -0.000816747 -0.000669911 -0.005901364 31 6 0.000220984 -0.001088839 -0.001752421 32 1 0.000329806 0.000663162 0.000280711 33 1 0.001254189 -0.003186544 0.002148058 34 7 -0.000498868 0.000602275 -0.000164934 35 1 0.000093150 -0.000133291 0.000045466 36 1 -0.000238677 0.000273737 -0.000198068 37 1 0.000175608 -0.000048153 0.000124467 38 1 0.000124612 -0.000166869 -0.000019833 ------------------------------------------------------------------- Cartesian Forces: Max 0.011631811 RMS 0.002435908 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015412836 RMS 0.002322694 Search for a local minimum. Step number 18 out of a maximum of 211 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 17 18 DE= -1.42D-03 DEPred=-1.02D-03 R= 1.38D+00 TightC=F SS= 1.41D+00 RLast= 4.88D-01 DXNew= 3.9060D+00 1.4639D+00 Trust test= 1.38D+00 RLast= 4.88D-01 DXMaxT set to 2.32D+00 ITU= 1 1 1 1 -1 0 1 1 1 1 0 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00117 0.00254 0.00314 0.00361 0.00819 Eigenvalues --- 0.00862 0.01175 0.01263 0.01389 0.01456 Eigenvalues --- 0.01518 0.01745 0.01839 0.01889 0.01964 Eigenvalues --- 0.02087 0.02101 0.02133 0.02186 0.02329 Eigenvalues --- 0.02338 0.02505 0.02554 0.02698 0.03686 Eigenvalues --- 0.03800 0.04090 0.05134 0.05405 0.05419 Eigenvalues --- 0.05553 0.05771 0.06013 0.06292 0.08207 Eigenvalues --- 0.08629 0.09688 0.11284 0.13047 0.15087 Eigenvalues --- 0.15563 0.15688 0.15870 0.15954 0.15996 Eigenvalues --- 0.15999 0.16003 0.16037 0.16175 0.16399 Eigenvalues --- 0.16992 0.18380 0.21104 0.21597 0.22119 Eigenvalues --- 0.22497 0.22921 0.23482 0.23787 0.23947 Eigenvalues --- 0.24792 0.24920 0.25012 0.25262 0.25781 Eigenvalues --- 0.25970 0.28091 0.28934 0.29238 0.31347 Eigenvalues --- 0.33507 0.33629 0.33659 0.33685 0.33751 Eigenvalues --- 0.33840 0.34165 0.35141 0.35420 0.35927 Eigenvalues --- 0.36407 0.37085 0.37384 0.37896 0.38742 Eigenvalues --- 0.38845 0.38975 0.39090 0.39385 0.41174 Eigenvalues --- 0.42547 0.42781 0.42903 0.43418 0.44645 Eigenvalues --- 0.46534 0.46918 0.47623 0.49377 0.50921 Eigenvalues --- 0.54500 0.56493 0.57442 0.57707 0.58402 Eigenvalues --- 0.69945 0.82637 1.10473 RFO step: Lambda=-4.50162997D-03 EMin= 1.17012508D-03 Quartic linear search produced a step of 1.15979. Iteration 1 RMS(Cart)= 0.10536878 RMS(Int)= 0.02259810 Iteration 2 RMS(Cart)= 0.12847879 RMS(Int)= 0.00355483 Iteration 3 RMS(Cart)= 0.00944989 RMS(Int)= 0.00027805 Iteration 4 RMS(Cart)= 0.00007065 RMS(Int)= 0.00027741 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00027741 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86102 0.00118 0.00267 0.01152 0.01419 2.87520 R2 2.62578 -0.00057 0.00131 0.00739 0.00869 2.63447 R3 2.79095 0.00099 0.00126 -0.00482 -0.00357 2.78738 R4 2.03743 -0.00010 0.00267 0.00210 0.00477 2.04220 R5 2.04595 0.00048 0.00002 0.00170 0.00171 2.04766 R6 2.04326 -0.00027 -0.00171 -0.00056 -0.00227 2.04098 R7 2.05428 -0.00127 0.00112 -0.00331 -0.00219 2.05208 R8 1.78870 0.00200 0.00064 0.00808 0.00871 1.79742 R9 2.57750 0.00212 -0.00211 0.00844 0.00636 2.58386 R10 2.44118 -0.00344 0.00182 -0.00624 -0.00445 2.43673 R11 2.51842 -0.00016 0.00117 -0.00269 -0.00155 2.51687 R12 2.69928 0.00321 -0.00168 0.00795 0.00616 2.70544 R13 2.58897 -0.00118 0.00426 -0.00337 0.00070 2.58967 R14 2.56973 0.00362 -0.00076 0.01684 0.01610 2.58583 R15 2.02262 -0.00010 -0.00046 0.00024 -0.00022 2.02240 R16 2.64210 -0.00012 -0.00197 -0.00502 -0.00692 2.63518 R17 2.27214 -0.00216 0.00291 0.00211 0.00502 2.27716 R18 2.54426 0.00074 0.00367 0.00883 0.01268 2.55694 R19 1.87123 0.00409 0.00127 0.00516 0.00643 1.87766 R20 2.66250 -0.00355 -0.00076 -0.00366 -0.00420 2.65830 R21 2.57071 0.00158 -0.00325 -0.00221 -0.00564 2.56508 R22 2.62698 -0.00033 -0.00327 0.01069 0.00749 2.63446 R23 2.64485 -0.00949 0.00128 -0.01392 -0.01260 2.63225 R24 2.61260 -0.00236 0.00464 -0.00778 -0.00314 2.60945 R25 2.60442 0.00469 -0.00171 0.01418 0.01242 2.61684 R26 2.02791 0.00013 0.00001 0.00017 0.00017 2.02808 R27 2.61807 0.00137 -0.00376 0.00883 0.00508 2.62314 R28 2.56614 -0.00470 0.00616 0.00939 0.01554 2.58168 R29 2.61426 -0.00162 0.00529 -0.00608 -0.00083 2.61343 R30 2.02991 0.00012 -0.00029 -0.00038 -0.00067 2.02925 R31 2.02769 0.00006 -0.00001 0.00028 0.00027 2.02796 R32 2.65895 0.00198 0.00376 0.00857 0.01232 2.67127 R33 2.88282 0.00048 0.00056 0.00145 0.00200 2.88482 R34 2.05241 -0.00050 -0.00113 -0.00271 -0.00385 2.04856 R35 2.05170 0.00103 -0.00022 0.00055 0.00033 2.05203 R36 2.73645 0.00013 0.00160 0.00338 0.00498 2.74143 R37 2.04761 -0.00008 0.00057 0.00101 0.00157 2.04918 R38 2.04790 0.00020 0.00089 0.00201 0.00290 2.05079 R39 1.89190 0.00000 0.00108 0.00277 0.00385 1.89575 R40 1.89192 0.00002 0.00101 0.00260 0.00361 1.89553 A1 1.87905 0.00114 0.00224 0.01078 0.01286 1.89191 A2 1.94872 0.00015 -0.00540 -0.00715 -0.01252 1.93621 A3 1.93671 -0.00082 0.00689 0.00081 0.00753 1.94424 A4 1.91639 -0.00082 -0.00178 -0.00950 -0.01122 1.90517 A5 1.94328 -0.00039 0.00122 0.00787 0.00890 1.95218 A6 1.84057 0.00068 -0.00333 -0.00333 -0.00661 1.83396 A7 1.91311 0.00047 -0.00283 -0.00600 -0.00883 1.90428 A8 1.92773 -0.00090 0.00554 0.00161 0.00711 1.93485 A9 1.90350 0.00209 -0.00789 0.01521 0.00728 1.91078 A10 1.91446 -0.00051 0.00291 -0.00895 -0.00603 1.90843 A11 1.89424 -0.00088 -0.00054 -0.00323 -0.00379 1.89045 A12 1.91043 -0.00027 0.00268 0.00143 0.00403 1.91446 A13 1.94295 -0.00455 0.00559 -0.02910 -0.02351 1.91944 A14 2.09798 0.00084 -0.00166 0.00404 0.00249 2.10047 A15 2.04053 -0.00102 0.00242 -0.00075 0.00161 2.04214 A16 2.12311 0.00003 -0.00348 -0.00161 -0.00512 2.11799 A17 2.11953 0.00099 0.00105 0.00232 0.00328 2.12281 A18 2.09623 0.00075 -0.00309 0.00157 -0.00147 2.09476 A19 2.12673 0.00139 -0.00425 0.00736 0.00307 2.12980 A20 2.06022 -0.00214 0.00737 -0.00893 -0.00161 2.05861 A21 2.09653 0.00286 0.00518 -0.00263 0.00197 2.09850 A22 2.06306 -0.00173 -0.00320 0.00360 -0.00019 2.06287 A23 2.12186 -0.00115 0.00090 -0.00073 -0.00018 2.12168 A24 2.04910 0.00007 0.00203 0.00124 0.00281 2.05191 A25 2.16173 -0.00205 0.00418 -0.01011 -0.00665 2.15508 A26 2.07231 0.00197 -0.00623 0.00849 0.00153 2.07385 A27 2.15196 0.00056 -0.00101 0.00064 -0.00059 2.15137 A28 2.08128 0.00056 -0.00055 0.00138 0.00062 2.08190 A29 2.04988 -0.00112 0.00150 -0.00204 -0.00014 2.04974 A30 2.01610 0.00248 0.00515 0.01297 0.01614 2.03225 A31 2.13350 -0.00125 -0.00656 -0.00330 -0.01068 2.12283 A32 2.12392 -0.00124 -0.00585 -0.01023 -0.01765 2.10627 A33 2.07957 -0.00020 -0.00377 0.00304 -0.00098 2.07858 A34 2.05759 0.00402 0.00516 0.00565 0.01119 2.06878 A35 2.15984 -0.00643 -0.00829 -0.01145 -0.02007 2.13977 A36 2.06575 0.00242 0.00316 0.00581 0.00883 2.07458 A37 2.12378 -0.00242 0.00128 -0.00480 -0.00350 2.12028 A38 2.03084 0.00421 0.00384 0.01407 0.01783 2.04867 A39 2.12851 -0.00179 -0.00513 -0.00925 -0.01431 2.11420 A40 2.07798 -0.00020 0.00252 0.00442 0.00695 2.08493 A41 2.06639 0.00062 -0.00248 0.00331 0.00082 2.06722 A42 2.13880 -0.00042 -0.00004 -0.00774 -0.00778 2.13102 A43 2.08583 0.00230 0.00204 0.00526 0.00732 2.09315 A44 2.19605 -0.01461 -0.01979 -0.03478 -0.05464 2.14140 A45 2.00070 0.01230 0.01741 0.02935 0.04661 2.04731 A46 2.09541 -0.00018 0.00053 0.00149 0.00199 2.09739 A47 2.10004 -0.00054 0.00102 -0.00613 -0.00511 2.09494 A48 2.08757 0.00073 -0.00162 0.00478 0.00317 2.09074 A49 2.11205 -0.00254 -0.00353 -0.00742 -0.01093 2.10112 A50 2.05676 0.00065 0.00488 0.00087 0.00574 2.06250 A51 2.11436 0.00189 -0.00135 0.00655 0.00519 2.11956 A52 2.17994 -0.01541 -0.02689 -0.03994 -0.06683 2.11311 A53 1.87497 0.00246 0.00795 0.01794 0.02582 1.90078 A54 1.93152 -0.00023 -0.00202 -0.00295 -0.00519 1.92633 A55 1.93303 -0.00319 -0.00429 -0.02284 -0.02740 1.90563 A56 1.93452 -0.00132 0.00539 -0.00620 -0.00083 1.93369 A57 1.88855 0.00329 -0.00258 0.01993 0.01747 1.90602 A58 1.90092 -0.00094 -0.00426 -0.00538 -0.00981 1.89112 A59 1.99684 0.00049 -0.00071 0.00002 -0.00068 1.99616 A60 1.89656 -0.00035 -0.00003 -0.00132 -0.00136 1.89520 A61 1.89899 0.00022 0.00206 0.00501 0.00707 1.90606 A62 1.90013 -0.00011 -0.00079 -0.00204 -0.00284 1.89729 A63 1.90061 -0.00031 -0.00091 -0.00235 -0.00326 1.89735 A64 1.86640 0.00002 0.00047 0.00074 0.00119 1.86759 A65 1.95647 -0.00004 -0.00209 -0.00429 -0.00643 1.95005 A66 1.95656 -0.00007 -0.00235 -0.00528 -0.00767 1.94889 A67 1.88690 -0.00009 -0.00032 -0.00248 -0.00288 1.88401 D1 1.14981 0.00012 0.00323 -0.04126 -0.03796 1.11185 D2 -3.02200 -0.00077 0.00856 -0.05526 -0.04666 -3.06867 D3 -0.92178 -0.00033 0.01032 -0.04286 -0.03246 -0.95424 D4 -3.02866 -0.00005 -0.00078 -0.05031 -0.05109 -3.07975 D5 -0.91729 -0.00095 0.00455 -0.06431 -0.05979 -0.97708 D6 1.18294 -0.00050 0.00631 -0.05191 -0.04559 1.13734 D7 -0.98078 0.00037 -0.00392 -0.05850 -0.06248 -1.04326 D8 1.13060 -0.00053 0.00141 -0.07251 -0.07118 1.05942 D9 -3.05236 -0.00008 0.00316 -0.06010 -0.05698 -3.10935 D10 -2.83711 0.00052 0.07793 0.04095 0.11881 -2.71830 D11 1.32113 0.00011 0.08420 0.04866 0.13286 1.45399 D12 -0.71060 0.00001 0.08866 0.05390 0.14262 -0.56798 D13 -1.60576 0.00059 -0.07165 0.08371 0.01204 -1.59372 D14 1.47358 0.00019 -0.03140 0.08801 0.05660 1.53018 D15 0.47699 0.00157 -0.07348 0.08639 0.01294 0.48993 D16 -2.72685 0.00117 -0.03322 0.09069 0.05750 -2.66935 D17 2.57238 0.00107 -0.07490 0.08879 0.01387 2.58626 D18 -0.63146 0.00067 -0.03464 0.09309 0.05844 -0.57302 D19 0.10611 -0.00036 0.00040 -0.03806 -0.03777 0.06834 D20 -3.04585 -0.00091 -0.02185 -0.08028 -0.10202 3.13532 D21 -0.00591 0.00008 0.00444 0.00362 0.00812 0.00220 D22 -3.13614 -0.00001 0.01236 0.00509 0.01734 -3.11880 D23 0.02143 -0.00023 0.00637 -0.01160 -0.00521 0.01622 D24 -3.11924 -0.00026 -0.00122 -0.00134 -0.00250 -3.12174 D25 -3.11402 -0.00008 0.01719 -0.00529 0.01195 -3.10207 D26 0.02849 -0.00011 0.00960 0.00497 0.01466 0.04316 D27 -0.06130 0.00028 -0.00788 0.02267 0.01467 -0.04663 D28 3.06911 0.00038 -0.01567 0.02125 0.00562 3.07473 D29 3.07416 0.00012 -0.01867 0.01636 -0.00257 3.07160 D30 -0.07861 0.00022 -0.02646 0.01494 -0.01162 -0.09023 D31 -3.08341 -0.00026 0.00999 -0.00962 0.00038 -3.08303 D32 0.06460 -0.00009 0.02130 -0.00301 0.01834 0.08294 D33 -3.12499 -0.00065 0.03944 -0.01916 0.02038 -3.10460 D34 0.08099 -0.00022 -0.00198 -0.02376 -0.02571 0.05528 D35 0.01572 -0.00061 0.04669 -0.02902 0.01779 0.03350 D36 -3.06149 -0.00019 0.00528 -0.03362 -0.02831 -3.08980 D37 3.05881 0.00084 -0.04300 0.04517 0.00228 3.06109 D38 -0.07297 0.00139 -0.02187 0.08527 0.06350 -0.00947 D39 -0.14598 0.00059 -0.00189 0.04947 0.04755 -0.09843 D40 3.00543 0.00113 0.01924 0.08956 0.10877 3.11419 D41 -0.11821 -0.00032 -0.05953 -0.02034 -0.08054 -0.19875 D42 -3.11312 -0.00019 0.00973 -0.01538 -0.00552 -3.11864 D43 3.03409 -0.00042 -0.05207 -0.01897 -0.07186 2.96224 D44 0.03918 -0.00029 0.01719 -0.01402 0.00316 0.04235 D45 0.01171 0.00017 -0.00355 0.00152 -0.00202 0.00969 D46 -3.13249 0.00002 0.00430 0.00776 0.01214 -3.12035 D47 -2.97423 -0.00000 0.06942 0.00482 0.07332 -2.90091 D48 0.16476 -0.00015 0.07726 0.01107 0.08748 0.25224 D49 -0.01041 -0.00004 -0.00680 -0.01021 -0.01699 -0.02740 D50 3.14145 -0.00006 -0.00639 -0.01268 -0.01937 3.12208 D51 -0.02761 -0.00004 -0.00223 0.01107 0.00887 -0.01874 D52 3.10314 0.00002 -0.00261 0.01382 0.01153 3.11466 D53 3.11645 0.00012 -0.00958 0.00520 -0.00471 3.11174 D54 -0.03599 0.00017 -0.00996 0.00794 -0.00205 -0.03804 D55 -3.09893 0.00023 0.00370 -0.01191 -0.00813 -3.10706 D56 0.00279 0.00030 -0.00876 -0.01698 -0.02518 -0.02239 D57 0.04004 0.00008 0.01159 -0.00563 0.00608 0.04612 D58 -3.14142 0.00015 -0.00087 -0.01070 -0.01097 3.13079 D59 3.13589 -0.00013 0.00065 -0.00038 0.00059 3.13649 D60 -0.00099 -0.00001 0.00128 0.00152 0.00304 0.00204 D61 0.00460 -0.00014 0.00102 -0.00288 -0.00185 0.00276 D62 -3.13228 -0.00003 0.00165 -0.00099 0.00060 -3.13169 D63 0.02279 -0.00016 0.00635 -0.00444 0.00188 0.02466 D64 -3.13837 0.00016 0.00138 0.00360 0.00500 -3.13337 D65 -3.12372 -0.00028 0.00569 -0.00639 -0.00063 -3.12435 D66 -0.00169 0.00004 0.00073 0.00166 0.00249 0.00080 D67 -0.01386 -0.00026 -0.00445 -0.00122 -0.00573 -0.01959 D68 3.13245 -0.00027 -0.00288 -0.00253 -0.00561 3.12684 D69 -3.11989 0.00025 0.00724 0.00468 0.01261 -3.10727 D70 0.02642 0.00024 0.00882 0.00336 0.01273 0.03916 D71 0.82068 0.00225 0.24437 0.13315 0.37749 1.19818 D72 -2.35908 0.00215 0.23225 0.12789 0.36015 -1.99893 D73 -0.01821 0.00034 -0.00463 0.00648 0.00190 -0.01631 D74 3.11851 0.00034 -0.00625 0.00782 0.00178 3.12029 D75 -3.14037 0.00003 0.00028 -0.00138 -0.00112 -3.14149 D76 -0.00366 0.00003 -0.00134 -0.00004 -0.00124 -0.00490 D77 2.46311 -0.00085 -0.20801 -0.07952 -0.28736 2.17575 D78 0.34905 -0.00065 -0.21837 -0.08150 -0.29968 0.04937 D79 -1.76095 0.00281 -0.20875 -0.05752 -0.26663 -2.02758 D80 3.09188 -0.00046 -0.01290 -0.00383 -0.01668 3.07519 D81 0.96461 -0.00039 -0.01137 -0.00022 -0.01155 0.95307 D82 -1.06162 -0.00035 -0.01302 -0.00310 -0.01607 -1.07769 D83 -1.07913 0.00003 -0.00722 0.00022 -0.00696 -1.08609 D84 3.07679 0.00010 -0.00570 0.00383 -0.00182 3.07497 D85 1.05056 0.00014 -0.00735 0.00096 -0.00635 1.04421 D86 1.00413 0.00015 -0.01083 0.00237 -0.00855 0.99558 D87 -1.12313 0.00022 -0.00930 0.00597 -0.00342 -1.12655 D88 3.13382 0.00026 -0.01095 0.00310 -0.00794 3.12588 D89 1.04974 0.00009 -0.00504 -0.00306 -0.00808 1.04166 D90 -1.07613 0.00030 -0.00138 0.00715 0.00575 -1.07038 D91 -3.10814 -0.00010 -0.00616 -0.00628 -0.01241 -3.12055 D92 1.04918 0.00010 -0.00249 0.00394 0.00142 1.05060 D93 -1.07907 -0.00030 -0.00654 -0.00781 -0.01433 -1.09340 D94 3.07825 -0.00010 -0.00287 0.00240 -0.00049 3.07775 Item Value Threshold Converged? Maximum Force 0.015413 0.000450 NO RMS Force 0.002323 0.000300 NO Maximum Displacement 0.807895 0.001800 NO RMS Displacement 0.172165 0.001200 NO Predicted change in Energy=-3.893200D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 6.984999 -5.314975 2.147911 2 6 0 7.242602 -5.716854 3.592581 3 8 0 6.618052 -6.454190 1.433027 4 7 0 5.232203 -2.054879 2.003849 5 6 0 3.632169 -3.822905 1.776965 6 6 0 4.603770 -4.726164 1.895247 7 7 0 5.899567 -4.319814 2.063194 8 6 0 6.232093 -2.970642 2.180360 9 1 0 7.847026 -4.828337 1.714351 10 1 0 8.084001 -6.398795 3.626402 11 1 0 7.459614 -4.850504 4.199900 12 1 0 6.370822 -6.230733 3.986462 13 1 0 6.811126 -6.334426 0.509410 14 6 0 4.017810 -2.444666 1.814044 15 8 0 7.385732 -2.669730 2.355413 16 7 0 3.049547 -1.520672 1.615261 17 1 0 4.408386 -5.777809 1.860331 18 8 0 2.320160 -4.198972 1.653758 19 1 0 3.295506 -0.575619 1.798697 20 6 0 1.704662 -1.889456 1.430542 21 6 0 1.374395 -3.243376 1.467087 22 6 0 0.066810 -3.663446 1.323750 23 6 0 0.695748 -0.957194 1.199845 24 6 0 -0.933613 -2.724319 1.137237 25 1 0 -0.139810 -4.715651 1.368016 26 6 0 -0.619832 -1.379302 1.065994 27 8 0 0.929238 0.388295 1.160397 28 1 0 -1.954533 -3.040271 1.032310 29 1 0 -1.376334 -0.635885 0.902637 30 6 0 1.674315 0.968954 0.108780 31 6 0 0.838353 2.068510 -0.541296 32 1 0 1.950848 0.214635 -0.619028 33 1 0 2.583600 1.403415 0.513251 34 7 0 1.525899 2.805462 -1.584710 35 1 0 0.525407 2.765442 0.228271 36 1 0 -0.062828 1.631834 -0.959528 37 1 0 1.819248 2.204334 -2.332358 38 1 0 2.337244 3.277706 -1.231361 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521492 0.000000 3 O 1.394102 2.365883 0.000000 4 N 3.704223 4.469433 4.647618 0.000000 5 C 3.688542 4.463040 3.994677 2.395308 0.000000 6 C 2.465926 3.290265 2.693891 2.746359 1.331869 7 N 1.475020 2.468702 2.338566 2.361954 2.338790 8 C 2.462482 3.249181 3.583654 1.367317 2.765625 9 H 1.080686 2.163917 2.057406 3.822719 4.333571 10 H 2.137383 1.083577 2.638744 5.443807 5.465751 11 H 2.156769 1.080043 3.306905 4.195178 4.644987 12 H 2.143850 1.085916 2.575089 4.760774 4.263770 13 H 1.937575 3.173880 0.951152 4.800090 4.245021 14 C 4.141781 4.926428 4.794029 1.289461 1.431656 15 O 2.683461 3.291813 3.970172 2.267008 3.969087 16 N 5.492561 6.252955 6.091554 2.280431 2.380309 17 H 2.633600 3.322226 2.350043 3.815688 2.105020 18 O 4.821864 5.503948 4.858663 3.633139 1.370392 19 H 6.016295 6.725317 6.762442 2.445627 3.264764 20 C 6.334883 7.070513 6.706578 3.577651 2.752002 21 C 6.019462 6.713544 6.148693 4.072263 2.351473 22 C 7.160176 7.801030 7.121724 5.452642 3.597585 23 C 7.709977 8.440429 8.083626 4.736112 4.143421 24 C 8.392698 9.046241 8.427756 6.262304 4.739463 25 H 7.192380 7.775031 6.978212 6.028476 3.897700 26 C 8.630962 9.328229 8.847381 5.965089 4.955420 27 O 8.377035 9.113009 8.902614 5.019564 5.041845 28 H 9.291613 9.914957 9.236050 7.318747 5.690191 29 H 9.662115 10.360410 9.901726 6.848283 6.000554 30 C 8.476389 9.372444 9.016497 5.039188 5.438561 31 C 9.976418 10.895652 10.485193 6.541102 6.920152 32 H 7.973406 8.995713 8.394459 4.774669 4.986918 33 H 8.196413 9.049133 8.880583 4.603996 5.478220 34 N 10.472617 11.494124 10.989900 7.087831 7.724796 35 H 10.521619 11.330871 11.116356 6.967216 7.446928 36 H 10.372376 11.317872 10.758358 7.100057 7.134114 37 H 10.163552 11.281085 10.591349 6.970785 7.516703 38 H 10.337082 11.324092 10.960569 6.876324 7.819562 6 7 8 9 10 6 C 0.000000 7 N 1.368363 0.000000 8 C 2.411345 1.394477 0.000000 9 H 3.249904 2.042764 2.505236 0.000000 10 H 4.231619 3.396694 4.156060 2.485645 0.000000 11 H 3.671884 2.698313 3.019807 2.515657 1.765210 12 H 3.124001 2.751846 3.729537 3.050964 1.758656 13 H 3.062592 2.702563 3.800315 2.189355 3.367490 14 C 2.356943 2.668196 2.305187 4.511621 5.954300 15 O 3.489984 2.239834 1.205021 2.298552 4.001115 16 N 3.573399 4.019758 3.542647 5.828059 7.292908 17 H 1.070210 2.095358 3.362813 3.570302 4.124897 18 O 2.356082 3.604774 4.133924 5.562915 6.477068 19 H 4.352919 4.568379 3.808588 6.229692 7.757549 20 C 4.082608 4.889183 4.714744 6.815145 8.114918 21 C 3.579224 4.689482 4.917354 6.668448 7.722573 22 C 4.694676 5.915966 6.262944 7.876630 8.778365 23 C 5.473696 6.255583 5.972143 8.148082 9.491337 24 C 5.936714 7.077807 7.245421 9.047629 10.050626 25 H 4.772802 6.092129 6.656284 7.995136 8.692776 26 C 6.259006 7.221051 7.122011 9.165364 10.368592 27 O 6.340338 6.905470 6.359486 8.681931 10.165452 28 H 6.826290 8.024141 8.267025 9.986637 10.898677 29 H 7.312817 8.237534 8.060510 10.163951 11.407364 30 C 6.648875 7.045818 6.370651 8.619096 10.379859 31 C 8.141418 8.556280 7.867203 10.088406 11.898082 32 H 6.145817 6.583913 6.025911 8.101922 9.968786 33 H 6.600208 6.793623 5.934908 8.245062 10.040947 34 N 8.849225 9.121717 8.347897 10.445829 12.445189 35 H 8.691146 9.080165 8.323435 10.652700 12.355682 36 H 8.387551 8.950370 8.406409 10.556952 12.324471 37 H 8.582424 8.861963 8.161997 10.107840 12.197039 38 H 8.886774 9.014796 8.114896 10.234396 12.257967 11 12 13 14 15 11 H 0.000000 12 H 1.770891 0.000000 13 H 4.030171 3.506353 0.000000 14 C 4.829739 4.958868 4.963358 0.000000 15 O 2.857160 4.046122 4.143416 3.418572 0.000000 16 N 6.100560 6.232025 6.208430 1.353075 4.546500 17 H 3.955183 2.928605 2.812112 3.356268 4.332419 18 O 5.772462 5.096806 5.102791 2.446487 5.337689 19 H 6.432745 6.798838 6.869185 2.003820 4.628734 20 C 7.039646 6.866765 6.832438 2.409560 5.808508 21 C 6.861561 6.343173 6.326909 2.783157 6.103635 22 C 8.020903 7.309006 7.299526 4.163678 7.457775 23 C 8.361104 8.232977 8.172464 3.691328 7.001714 24 C 9.184053 8.588819 8.567848 5.005284 8.408236 25 H 8.111042 7.179142 7.188404 4.758374 7.860950 26 C 9.335312 8.996375 8.948864 4.816876 8.210777 27 O 8.906706 9.022695 8.956304 4.241721 7.243335 28 H 10.096372 9.392423 9.378788 6.052663 9.440787 29 H 10.330001 10.041451 9.983111 5.761869 9.111580 30 C 9.169135 9.430222 8.937935 4.478023 7.134961 31 C 10.686102 10.953823 10.362785 6.002110 8.585453 32 H 8.900797 9.071354 8.233217 4.155003 6.834092 33 H 8.745193 9.202525 8.817379 4.307754 6.560834 34 N 11.282043 11.668935 10.763666 6.732383 8.935319 35 H 11.039008 11.367675 11.063313 6.469681 9.007213 36 H 11.190511 11.299320 10.624045 6.400168 9.218098 37 H 11.146966 11.480186 10.291011 6.606021 8.758849 38 H 11.036533 11.571770 10.744254 6.696591 8.586278 16 17 18 19 20 16 N 0.000000 17 H 4.475457 0.000000 18 O 2.776108 2.626040 0.000000 19 H 0.993615 5.320252 3.755130 0.000000 20 C 1.406711 4.755431 2.400526 2.095827 0.000000 21 C 2.407446 3.972794 1.357380 3.304173 1.394098 22 C 3.684179 4.858779 2.339504 4.492742 2.416817 23 C 2.455696 6.120314 3.654295 2.694989 1.392926 24 C 4.188417 6.195452 3.609492 4.789561 2.782718 25 H 4.521175 4.696450 2.529834 5.396921 3.375406 26 C 3.712953 6.727615 4.115769 4.063574 2.407577 27 O 2.889078 7.114438 4.818827 2.633588 2.421243 28 H 5.262112 6.976136 4.472335 5.850194 3.856511 29 H 4.569365 7.798688 5.188818 4.757378 3.367887 30 C 3.218538 7.487448 5.432451 2.805314 3.149362 31 C 4.735223 8.948612 6.804068 4.301695 4.506011 32 H 3.034876 6.935134 4.978139 2.877151 2.947634 33 H 3.159402 7.530900 5.723365 2.464905 3.529441 34 N 5.592562 9.687599 7.757617 5.100064 5.582648 35 H 5.163894 9.525139 7.331863 4.615449 4.950169 36 H 5.123935 9.101987 6.819545 4.874327 4.608247 37 H 5.565339 9.380665 7.559257 5.193562 5.561624 38 H 5.624506 9.790329 8.014046 4.994761 5.846833 21 22 23 24 25 21 C 0.000000 22 C 1.380863 0.000000 23 C 2.399709 2.781135 0.000000 24 C 2.388540 1.384772 2.404468 0.000000 25 H 2.114291 1.073214 3.853886 2.156105 0.000000 26 C 2.759092 2.399005 1.388107 1.382969 3.384208 27 O 3.671684 4.145729 1.366169 3.627550 5.218835 28 H 3.363338 2.135208 3.375095 1.073831 2.492552 29 H 3.831986 3.380255 2.117805 2.147695 4.288363 30 C 4.436065 5.051668 2.420343 4.636731 6.098480 31 C 5.704127 6.076923 3.493822 5.378526 7.115274 32 H 4.079462 4.729006 2.501352 4.476833 5.711998 33 H 4.895370 5.715262 3.099657 5.458785 6.752078 34 N 6.776788 7.241191 4.753996 6.636013 8.249868 35 H 6.193653 6.537659 3.851103 5.752602 7.596597 36 H 5.632206 5.768028 3.455633 4.912307 6.761210 37 H 6.656667 7.132251 4.871752 6.626307 8.088070 38 H 7.122725 7.737122 5.151666 7.234160 8.762781 26 27 28 29 30 26 C 0.000000 27 O 2.352218 0.000000 28 H 2.131052 4.481920 0.000000 29 H 1.073149 2.535951 2.476328 0.000000 30 C 3.419601 1.413578 5.485921 3.537255 0.000000 31 C 4.073953 2.393144 6.031260 3.782001 1.526582 32 H 3.462417 2.059175 5.345403 3.756194 1.084054 33 H 4.279137 2.046016 6.372631 4.471179 1.085888 34 N 5.398393 3.705983 7.289362 5.143221 2.502538 35 H 4.380897 2.585104 6.364188 3.954797 2.135799 36 H 3.671503 2.650408 5.419828 3.214888 2.144378 37 H 5.508208 4.036019 7.284799 5.361323 2.739767 38 H 5.975773 4.006455 7.966204 5.801794 2.750599 31 32 33 34 35 31 C 0.000000 32 H 2.163456 0.000000 33 H 2.144832 1.759440 0.000000 34 N 1.450700 2.797411 2.736038 0.000000 35 H 1.084381 3.042436 2.484449 2.071107 0.000000 36 H 1.085234 2.485817 3.037241 2.071789 1.744120 37 H 2.046584 2.629015 3.053391 1.003188 2.923301 38 H 2.045732 3.147485 2.572417 1.003071 2.382372 36 37 38 36 H 0.000000 37 H 2.398881 0.000000 38 H 2.922864 1.622542 0.000000 Stoichiometry C14H16N4O4 Framework group C1[X(C14H16N4O4)] Deg. of freedom 108 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.734622 -0.457590 0.439206 2 6 0 5.562598 -0.120855 -0.792055 3 8 0 5.027687 0.473414 1.434628 4 7 0 1.325196 -1.520464 -0.544351 5 6 0 1.282156 0.790904 0.082725 6 6 0 2.592645 0.758168 0.318145 7 7 0 3.292249 -0.403538 0.135359 8 6 0 2.679363 -1.554728 -0.358299 9 1 0 4.914406 -1.470481 0.770281 10 1 0 6.613877 -0.230189 -0.553314 11 1 0 5.312543 -0.774966 -1.614311 12 1 0 5.383142 0.911267 -1.077945 13 1 0 4.841868 0.103074 2.290787 14 6 0 0.666799 -0.430841 -0.339547 15 8 0 3.348681 -2.542486 -0.526890 16 7 0 -0.676181 -0.428096 -0.504495 17 1 0 3.130638 1.620112 0.654249 18 8 0 0.563143 1.950270 0.212602 19 1 0 -1.069366 -1.226915 -0.945592 20 6 0 -1.439592 0.739094 -0.320906 21 6 0 -0.781266 1.917295 0.028322 22 6 0 -1.473768 3.100835 0.190967 23 6 0 -2.825292 0.759291 -0.461158 24 6 0 -2.846206 3.117588 0.007314 25 1 0 -0.922402 3.984062 0.451147 26 6 0 -3.519628 1.951405 -0.307524 27 8 0 -3.547612 -0.345794 -0.812520 28 1 0 -3.392881 4.034450 0.124029 29 1 0 -4.585056 1.937279 -0.435251 30 6 0 -3.676019 -1.443876 0.068348 31 6 0 -5.159184 -1.730007 0.289265 32 1 0 -3.180508 -1.232881 1.009158 33 1 0 -3.206527 -2.315690 -0.377376 34 7 0 -5.428221 -2.895106 1.110662 35 1 0 -5.632050 -1.868760 -0.676669 36 1 0 -5.625125 -0.864590 0.749356 37 1 0 -5.025955 -2.805619 2.025299 38 1 0 -5.066473 -3.733046 0.694554 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5272732 0.1426698 0.1182126 Standard basis: 6-31G(d) (6D, 7F) There are 362 symmetry adapted cartesian basis functions of A symmetry. There are 362 symmetry adapted basis functions of A symmetry. 362 basis functions, 680 primitive gaussians, 362 cartesian basis functions 80 alpha electrons 80 beta electrons nuclear repulsion energy 1796.1731885841 Hartrees. NAtoms= 38 NActive= 38 NUniq= 38 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 362 RedAO= T EigKep= 3.03D-04 NBF= 362 NBsUse= 362 1.00D-06 EigRej= -1.00D+00 NBFU= 362 Initial guess from the checkpoint file: "gau.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999976 0.006149 0.002955 0.000995 Ang= 0.79 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1056.69985876 A.U. after 15 cycles NFock= 15 Conv=0.45D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001622447 0.001082070 0.003061869 2 6 -0.000125069 -0.003906762 -0.005856122 3 8 0.004797582 0.001835110 -0.001708906 4 7 -0.003435683 -0.000612343 0.003319345 5 6 -0.003534353 -0.002007456 0.000580084 6 6 0.001231667 0.003618679 0.001951396 7 7 -0.006337712 -0.002050662 -0.001811644 8 6 0.009083797 0.000106533 -0.010277005 9 1 -0.000649469 -0.003055501 0.002374311 10 1 0.000202048 -0.000076351 0.001055065 11 1 0.000193995 0.001476254 -0.000544547 12 1 0.000612850 0.000808821 0.000538242 13 1 -0.001509689 0.000112165 0.003404491 14 6 0.002596222 0.005994161 -0.000804809 15 8 -0.006892499 0.000207697 0.003677900 16 7 -0.002252314 -0.003556182 0.001123989 17 1 0.001702657 -0.000065720 0.000194423 18 8 0.004013402 -0.001181079 0.000031374 19 1 -0.000626938 0.002385315 -0.000539678 20 6 0.002045948 0.000601658 -0.000080978 21 6 -0.004897186 0.004628289 -0.000871797 22 6 0.001802068 0.000793178 0.000407398 23 6 -0.003897074 0.003904139 -0.003113737 24 6 0.001417962 0.001696419 -0.000906884 25 1 -0.000553121 -0.000162642 0.000048218 26 6 0.001790071 -0.002285584 -0.000555881 27 8 0.005530685 -0.007267608 0.008940797 28 1 -0.000148154 -0.000615096 -0.000000042 29 1 -0.000064780 0.000319478 0.000630150 30 6 -0.001589842 0.000085426 -0.004563437 31 6 0.000402238 -0.000276976 -0.000586726 32 1 0.000504249 -0.000135668 -0.000592635 33 1 0.000311457 -0.001764857 0.001044725 34 7 0.000760188 -0.000836599 0.000209021 35 1 -0.000155329 -0.000401915 -0.000469857 36 1 0.000497468 0.000227462 0.000415227 37 1 -0.000145535 0.001210340 0.001153346 38 1 -0.001059357 -0.000834195 -0.000876684 ------------------------------------------------------------------- Cartesian Forces: Max 0.010277005 RMS 0.002780229 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011862420 RMS 0.002130765 Search for a local minimum. Step number 19 out of a maximum of 211 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 18 19 DE= -3.83D-03 DEPred=-3.89D-03 R= 9.83D-01 TightC=F SS= 1.41D+00 RLast= 8.26D-01 DXNew= 3.9060D+00 2.4790D+00 Trust test= 9.83D-01 RLast= 8.26D-01 DXMaxT set to 2.48D+00 ITU= 1 1 1 1 1 -1 0 1 1 1 1 0 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00100 0.00280 0.00313 0.00471 0.00771 Eigenvalues --- 0.00862 0.01193 0.01265 0.01404 0.01477 Eigenvalues --- 0.01550 0.01752 0.01846 0.01879 0.01963 Eigenvalues --- 0.02087 0.02099 0.02138 0.02196 0.02328 Eigenvalues --- 0.02338 0.02505 0.02540 0.02700 0.03610 Eigenvalues --- 0.03908 0.04069 0.05218 0.05221 0.05412 Eigenvalues --- 0.05497 0.05783 0.05897 0.06309 0.08305 Eigenvalues --- 0.09692 0.10002 0.11479 0.13049 0.14889 Eigenvalues --- 0.15490 0.15624 0.15767 0.15875 0.15986 Eigenvalues --- 0.15999 0.16003 0.16039 0.16082 0.16470 Eigenvalues --- 0.16706 0.18310 0.21215 0.21527 0.22123 Eigenvalues --- 0.22459 0.23064 0.23532 0.23851 0.23975 Eigenvalues --- 0.24795 0.24940 0.25018 0.25178 0.25623 Eigenvalues --- 0.25901 0.28255 0.29044 0.29239 0.31003 Eigenvalues --- 0.33490 0.33611 0.33680 0.33696 0.33771 Eigenvalues --- 0.33825 0.34145 0.34967 0.35420 0.35902 Eigenvalues --- 0.36314 0.36948 0.37255 0.37835 0.38691 Eigenvalues --- 0.38894 0.39009 0.39126 0.39422 0.41369 Eigenvalues --- 0.42535 0.42783 0.42912 0.43491 0.44433 Eigenvalues --- 0.46517 0.46985 0.47420 0.48686 0.50723 Eigenvalues --- 0.54738 0.56536 0.57435 0.57612 0.58341 Eigenvalues --- 0.69922 0.79171 0.96700 RFO step: Lambda=-3.39926327D-03 EMin= 9.99543260D-04 Quartic linear search produced a step of 0.42725. Iteration 1 RMS(Cart)= 0.09856492 RMS(Int)= 0.02209521 Iteration 2 RMS(Cart)= 0.14456720 RMS(Int)= 0.00450729 Iteration 3 RMS(Cart)= 0.01082107 RMS(Int)= 0.00019882 Iteration 4 RMS(Cart)= 0.00009369 RMS(Int)= 0.00019753 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00019753 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87520 -0.00397 0.00606 -0.01184 -0.00578 2.86942 R2 2.63447 -0.00333 0.00371 -0.00479 -0.00107 2.63340 R3 2.78738 0.00269 -0.00152 0.00509 0.00356 2.79094 R4 2.04220 -0.00285 0.00204 -0.00446 -0.00242 2.03978 R5 2.04766 0.00024 0.00073 0.00139 0.00212 2.04979 R6 2.04098 0.00092 -0.00097 0.00281 0.00184 2.04283 R7 2.05208 -0.00068 -0.00094 -0.00030 -0.00124 2.05085 R8 1.79742 -0.00360 0.00372 -0.00356 0.00016 1.79758 R9 2.58386 0.00023 0.00272 0.00184 0.00458 2.58843 R10 2.43673 -0.00331 -0.00190 -0.00347 -0.00547 2.43126 R11 2.51687 -0.00030 -0.00066 -0.00074 -0.00142 2.51545 R12 2.70544 0.00219 0.00263 0.00556 0.00805 2.71349 R13 2.58967 -0.00102 0.00030 -0.00138 -0.00117 2.58850 R14 2.58583 -0.00362 0.00688 -0.00699 -0.00001 2.58582 R15 2.02240 -0.00025 -0.00009 0.00036 0.00027 2.02267 R16 2.63518 0.00111 -0.00296 0.00312 0.00027 2.63545 R17 2.27716 -0.00601 0.00214 -0.00425 -0.00210 2.27506 R18 2.55694 -0.00401 0.00542 -0.00395 0.00156 2.55850 R19 1.87766 0.00201 0.00275 0.00168 0.00443 1.88209 R20 2.65830 -0.00470 -0.00180 -0.00891 -0.01060 2.64770 R21 2.56508 0.00252 -0.00241 0.00348 0.00099 2.56606 R22 2.63446 -0.00455 0.00320 -0.00880 -0.00557 2.62890 R23 2.63225 -0.00796 -0.00539 -0.00662 -0.01199 2.62026 R24 2.60945 -0.00164 -0.00134 -0.00176 -0.00310 2.60635 R25 2.61684 0.00015 0.00531 -0.00146 0.00382 2.62066 R26 2.02808 0.00027 0.00007 0.00046 0.00054 2.02862 R27 2.62314 -0.00227 0.00217 -0.00523 -0.00305 2.62009 R28 2.58168 -0.00911 0.00664 -0.00743 -0.00079 2.58089 R29 2.61343 -0.00101 -0.00035 -0.00027 -0.00065 2.61279 R30 2.02925 0.00032 -0.00029 0.00036 0.00008 2.02932 R31 2.02796 0.00017 0.00011 0.00061 0.00072 2.02868 R32 2.67127 0.00180 0.00526 0.00705 0.01231 2.68359 R33 2.88482 -0.00075 0.00086 -0.00292 -0.00207 2.88275 R34 2.04856 0.00062 -0.00164 0.00074 -0.00091 2.04766 R35 2.05203 -0.00006 0.00014 -0.00188 -0.00173 2.05030 R36 2.74143 -0.00079 0.00213 -0.00162 0.00050 2.74193 R37 2.04918 -0.00055 0.00067 -0.00051 0.00016 2.04934 R38 2.05079 -0.00066 0.00124 -0.00082 0.00042 2.05122 R39 1.89575 -0.00163 0.00165 -0.00170 -0.00005 1.89570 R40 1.89553 -0.00156 0.00154 -0.00167 -0.00013 1.89540 A1 1.89191 -0.00113 0.00550 -0.00251 0.00292 1.89483 A2 1.93621 0.00170 -0.00535 0.00566 0.00032 1.93653 A3 1.94424 -0.00137 0.00322 -0.01189 -0.00873 1.93550 A4 1.90517 0.00079 -0.00479 0.00212 -0.00265 1.90252 A5 1.95218 -0.00030 0.00380 -0.00276 0.00097 1.95315 A6 1.83396 0.00046 -0.00282 0.01003 0.00722 1.84118 A7 1.90428 0.00182 -0.00377 0.00757 0.00379 1.90807 A8 1.93485 -0.00250 0.00304 -0.01252 -0.00949 1.92536 A9 1.91078 0.00116 0.00311 0.00180 0.00488 1.91566 A10 1.90843 0.00003 -0.00258 -0.00240 -0.00499 1.90344 A11 1.89045 -0.00066 -0.00162 0.00517 0.00353 1.89398 A12 1.91446 0.00020 0.00172 0.00082 0.00251 1.91698 A13 1.91944 -0.00040 -0.01004 0.00203 -0.00801 1.91143 A14 2.10047 0.00004 0.00107 -0.00143 -0.00031 2.10016 A15 2.04214 -0.00122 0.00069 -0.00242 -0.00177 2.04037 A16 2.11799 0.00031 -0.00219 -0.00107 -0.00326 2.11474 A17 2.12281 0.00090 0.00140 0.00353 0.00490 2.12771 A18 2.09476 0.00130 -0.00063 0.00159 0.00113 2.09589 A19 2.12980 0.00107 0.00131 0.00749 0.00871 2.13851 A20 2.05861 -0.00237 -0.00069 -0.00909 -0.00987 2.04875 A21 2.09850 0.00097 0.00084 0.00351 0.00319 2.10169 A22 2.06287 -0.00067 -0.00008 -0.00465 -0.00585 2.05702 A23 2.12168 -0.00031 -0.00008 -0.00037 -0.00115 2.12053 A24 2.05191 -0.00003 0.00120 -0.00175 -0.00060 2.05131 A25 2.15508 -0.00195 -0.00284 -0.00196 -0.00521 2.14987 A26 2.07385 0.00233 0.00066 0.00647 0.00673 2.08057 A27 2.15137 0.00037 -0.00025 0.00080 0.00033 2.15170 A28 2.08190 0.00099 0.00026 0.00319 0.00338 2.08528 A29 2.04974 -0.00135 -0.00006 -0.00376 -0.00359 2.04615 A30 2.03225 0.00125 0.00690 0.00643 0.01226 2.04451 A31 2.12283 -0.00003 -0.00456 -0.00170 -0.00665 2.11617 A32 2.10627 -0.00116 -0.00754 -0.00803 -0.01626 2.09002 A33 2.07858 -0.00130 -0.00042 -0.00356 -0.00408 2.07450 A34 2.06878 0.00418 0.00478 0.00958 0.01455 2.08333 A35 2.13977 -0.00552 -0.00858 -0.01200 -0.02073 2.11904 A36 2.07458 0.00134 0.00377 0.00246 0.00616 2.08074 A37 2.12028 -0.00237 -0.00149 -0.00374 -0.00522 2.11507 A38 2.04867 0.00270 0.00762 0.00553 0.01310 2.06178 A39 2.11420 -0.00033 -0.00612 -0.00178 -0.00787 2.10633 A40 2.08493 -0.00084 0.00297 -0.00016 0.00280 2.08773 A41 2.06722 0.00093 0.00035 0.00332 0.00367 2.07089 A42 2.13102 -0.00009 -0.00333 -0.00318 -0.00651 2.12451 A43 2.09315 0.00202 0.00313 0.00319 0.00634 2.09948 A44 2.14140 -0.01186 -0.02335 -0.03029 -0.05367 2.08773 A45 2.04731 0.00986 0.01991 0.02761 0.04748 2.09478 A46 2.09739 -0.00025 0.00085 0.00099 0.00181 2.09920 A47 2.09494 -0.00042 -0.00218 -0.00346 -0.00564 2.08930 A48 2.09074 0.00068 0.00135 0.00258 0.00393 2.09467 A49 2.10112 -0.00193 -0.00467 -0.00445 -0.00912 2.09200 A50 2.06250 0.00076 0.00245 0.00327 0.00572 2.06822 A51 2.11956 0.00117 0.00222 0.00120 0.00341 2.12297 A52 2.11311 -0.01048 -0.02855 -0.02209 -0.05064 2.06246 A53 1.90078 0.00068 0.01103 0.00489 0.01586 1.91665 A54 1.92633 0.00021 -0.00222 0.00005 -0.00233 1.92400 A55 1.90563 -0.00163 -0.01171 -0.00959 -0.02149 1.88414 A56 1.93369 -0.00062 -0.00035 0.00168 0.00130 1.93499 A57 1.90602 0.00190 0.00746 0.00415 0.01171 1.91773 A58 1.89112 -0.00054 -0.00419 -0.00138 -0.00572 1.88539 A59 1.99616 0.00029 -0.00029 0.00019 -0.00011 1.99605 A60 1.89520 0.00006 -0.00058 0.00251 0.00192 1.89713 A61 1.90606 -0.00021 0.00302 -0.00189 0.00113 1.90719 A62 1.89729 -0.00005 -0.00121 0.00151 0.00030 1.89759 A63 1.89735 -0.00001 -0.00139 -0.00083 -0.00222 1.89513 A64 1.86759 -0.00009 0.00051 -0.00161 -0.00110 1.86649 A65 1.95005 0.00041 -0.00275 0.00151 -0.00127 1.94878 A66 1.94889 0.00033 -0.00328 0.00059 -0.00271 1.94618 A67 1.88401 -0.00044 -0.00123 -0.00175 -0.00302 1.88099 D1 1.11185 -0.00081 -0.01622 -0.02162 -0.03781 1.07404 D2 -3.06867 -0.00116 -0.01994 -0.02754 -0.04746 -3.11613 D3 -0.95424 -0.00176 -0.01387 -0.03340 -0.04724 -1.00148 D4 -3.07975 0.00047 -0.02183 -0.01719 -0.03902 -3.11877 D5 -0.97708 0.00011 -0.02555 -0.02312 -0.04867 -1.02575 D6 1.13734 -0.00049 -0.01948 -0.02897 -0.04845 1.08889 D7 -1.04326 0.00125 -0.02669 -0.00860 -0.03531 -1.07856 D8 1.05942 0.00090 -0.03041 -0.01452 -0.04496 1.01445 D9 -3.10935 0.00030 -0.02435 -0.02037 -0.04474 3.12910 D10 -2.71830 0.00099 0.05076 -0.02168 0.02905 -2.68925 D11 1.45399 -0.00085 0.05677 -0.02830 0.02847 1.48247 D12 -0.56798 -0.00173 0.06094 -0.04027 0.02070 -0.54728 D13 -1.59372 0.00055 0.00514 0.00164 0.00676 -1.58696 D14 1.53018 -0.00015 0.02418 -0.09369 -0.06951 1.46067 D15 0.48993 0.00070 0.00553 0.00336 0.00889 0.49882 D16 -2.66935 -0.00000 0.02457 -0.09198 -0.06738 -2.73673 D17 2.58626 0.00100 0.00593 0.00680 0.01271 2.59896 D18 -0.57302 0.00030 0.02497 -0.08854 -0.06357 -0.63659 D19 0.06834 -0.00211 -0.01614 0.02458 0.00837 0.07670 D20 3.13532 0.00343 -0.04359 0.06858 0.02491 -3.12296 D21 0.00220 0.00108 0.00347 0.00516 0.00870 0.01091 D22 -3.11880 0.00059 0.00741 -0.00821 -0.00087 -3.11967 D23 0.01622 -0.00048 -0.00222 -0.01091 -0.01316 0.00307 D24 -3.12174 -0.00081 -0.00107 -0.00609 -0.00719 -3.12893 D25 -3.10207 -0.00014 0.00511 -0.01296 -0.00780 -3.10987 D26 0.04316 -0.00047 0.00626 -0.00814 -0.00183 0.04132 D27 -0.04663 0.00025 0.00627 -0.01278 -0.00657 -0.05320 D28 3.07473 0.00076 0.00240 0.00043 0.00287 3.07761 D29 3.07160 -0.00010 -0.00110 -0.01079 -0.01209 3.05951 D30 -0.09023 0.00041 -0.00496 0.00242 -0.00264 -0.09287 D31 -3.08303 -0.00062 0.00016 -0.00482 -0.00469 -3.08772 D32 0.08294 -0.00024 0.00784 -0.00689 0.00103 0.08397 D33 -3.10460 -0.00138 0.00871 -0.05694 -0.04839 3.13019 D34 0.05528 -0.00065 -0.01099 0.04171 0.03075 0.08603 D35 0.03350 -0.00105 0.00760 -0.06153 -0.05402 -0.02052 D36 -3.08980 -0.00033 -0.01209 0.03712 0.02512 -3.06468 D37 3.06109 0.00262 0.00098 0.04810 0.04891 3.11001 D38 -0.00947 -0.00248 0.02713 0.00658 0.03356 0.02409 D39 -0.09843 0.00193 0.02032 -0.04852 -0.02819 -0.12662 D40 3.11419 -0.00317 0.04647 -0.09005 -0.04354 3.07066 D41 -0.19875 0.00031 -0.03441 -0.00078 -0.03572 -0.23447 D42 -3.11864 0.00015 -0.00236 0.01670 0.01442 -3.10422 D43 2.96224 -0.00017 -0.03070 -0.01342 -0.04476 2.91748 D44 0.04235 -0.00034 0.00135 0.00405 0.00538 0.04773 D45 0.00969 0.00004 -0.00086 -0.00622 -0.00705 0.00265 D46 -3.12035 -0.00011 0.00519 -0.01023 -0.00497 -3.12532 D47 -2.90091 -0.00044 0.03133 0.01014 0.04078 -2.86013 D48 0.25224 -0.00060 0.03738 0.00613 0.04285 0.29509 D49 -0.02740 -0.00007 -0.00726 0.00478 -0.00244 -0.02984 D50 3.12208 -0.00010 -0.00828 0.00314 -0.00529 3.11680 D51 -0.01874 0.00015 0.00379 0.00160 0.00535 -0.01339 D52 3.11466 0.00020 0.00493 0.00333 0.00837 3.12303 D53 3.11174 0.00026 -0.00201 0.00536 0.00314 3.11488 D54 -0.03804 0.00030 -0.00087 0.00709 0.00616 -0.03188 D55 -3.10706 0.00003 -0.00347 0.00172 -0.00168 -3.10874 D56 -0.02239 0.00064 -0.01076 0.01359 0.00297 -0.01942 D57 0.04612 -0.00015 0.00260 -0.00234 0.00034 0.04646 D58 3.13079 0.00046 -0.00469 0.00953 0.00499 3.13578 D59 3.13649 -0.00005 0.00025 -0.00212 -0.00166 3.13483 D60 0.00204 -0.00003 0.00130 0.00098 0.00243 0.00447 D61 0.00276 -0.00007 -0.00079 -0.00375 -0.00451 -0.00175 D62 -3.13169 -0.00005 0.00026 -0.00064 -0.00042 -3.13210 D63 0.02466 -0.00031 0.00080 -0.00430 -0.00350 0.02117 D64 -3.13337 0.00007 0.00214 0.00389 0.00597 -3.12740 D65 -3.12435 -0.00033 -0.00027 -0.00749 -0.00767 -3.13202 D66 0.00080 0.00006 0.00106 0.00070 0.00180 0.00260 D67 -0.01959 -0.00015 -0.00245 -0.00546 -0.00794 -0.02752 D68 3.12684 -0.00028 -0.00240 -0.00773 -0.01020 3.11664 D69 -3.10727 -0.00004 0.00539 -0.01488 -0.00936 -3.11663 D70 0.03916 -0.00017 0.00544 -0.01716 -0.01162 0.02753 D71 1.19818 0.00141 0.16128 0.22153 0.38287 1.58104 D72 -1.99893 0.00178 0.15388 0.23242 0.38625 -1.61268 D73 -0.01631 0.00040 0.00081 0.00891 0.00969 -0.00662 D74 3.12029 0.00053 0.00076 0.01126 0.01203 3.13232 D75 -3.14149 0.00002 -0.00048 0.00080 0.00028 -3.14121 D76 -0.00490 0.00016 -0.00053 0.00315 0.00263 -0.00227 D77 2.17575 -0.00047 -0.12278 -0.14108 -0.26371 1.91204 D78 0.04937 -0.00027 -0.12804 -0.14637 -0.27426 -0.22489 D79 -2.02758 0.00127 -0.11392 -0.13879 -0.25301 -2.28059 D80 3.07519 -0.00021 -0.00713 -0.00239 -0.00949 3.06571 D81 0.95307 -0.00037 -0.00493 -0.00632 -0.01122 0.94185 D82 -1.07769 -0.00018 -0.00687 -0.00476 -0.01159 -1.08929 D83 -1.08609 0.00011 -0.00297 0.00195 -0.00099 -1.08708 D84 3.07497 -0.00006 -0.00078 -0.00198 -0.00273 3.07224 D85 1.04421 0.00013 -0.00271 -0.00042 -0.00310 1.04111 D86 0.99558 0.00026 -0.00365 0.00390 0.00018 0.99576 D87 -1.12655 0.00009 -0.00146 -0.00003 -0.00155 -1.12810 D88 3.12588 0.00028 -0.00339 0.00153 -0.00193 3.12395 D89 1.04166 -0.00012 -0.00345 -0.00430 -0.00774 1.03392 D90 -1.07038 -0.00007 0.00246 -0.00353 -0.00108 -1.07146 D91 -3.12055 0.00011 -0.00530 0.00018 -0.00511 -3.12566 D92 1.05060 0.00016 0.00061 0.00095 0.00155 1.05214 D93 -1.09340 -0.00004 -0.00612 -0.00135 -0.00746 -1.10086 D94 3.07775 0.00002 -0.00021 -0.00058 -0.00080 3.07695 Item Value Threshold Converged? Maximum Force 0.011862 0.000450 NO RMS Force 0.002131 0.000300 NO Maximum Displacement 1.262169 0.001800 NO RMS Displacement 0.219289 0.001200 NO Predicted change in Energy=-2.653213D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 7.002327 -5.441980 2.227233 2 6 0 7.179683 -5.830831 3.684277 3 8 0 6.628873 -6.575502 1.507789 4 7 0 5.349532 -2.126772 2.103504 5 6 0 3.711556 -3.839467 1.745074 6 6 0 4.652564 -4.773341 1.864482 7 7 0 5.954634 -4.411590 2.079303 8 6 0 6.317358 -3.079933 2.279530 9 1 0 7.903479 -4.995169 1.835566 10 1 0 7.969280 -6.570162 3.764918 11 1 0 7.445411 -4.964800 4.274173 12 1 0 6.260185 -6.265930 4.062439 13 1 0 6.894249 -6.477210 0.599622 14 6 0 4.136572 -2.471811 1.848692 15 8 0 7.463096 -2.815618 2.538017 16 7 0 3.198952 -1.515028 1.652527 17 1 0 4.437964 -5.819364 1.790723 18 8 0 2.396167 -4.177326 1.566524 19 1 0 3.438118 -0.584167 1.913735 20 6 0 1.858660 -1.848349 1.416732 21 6 0 1.483874 -3.187731 1.386749 22 6 0 0.168360 -3.545983 1.178599 23 6 0 0.899126 -0.871932 1.196473 24 6 0 -0.790358 -2.560093 0.999493 25 1 0 -0.086020 -4.588875 1.170482 26 6 0 -0.427542 -1.225926 1.004128 27 8 0 1.256703 0.445730 1.230824 28 1 0 -1.817129 -2.837055 0.850387 29 1 0 -1.150149 -0.445352 0.859173 30 6 0 1.666300 1.061078 0.018288 31 6 0 0.603411 2.053435 -0.442806 32 1 0 1.847807 0.309448 -0.740817 33 1 0 2.599884 1.581072 0.205869 34 7 0 0.966488 2.813579 -1.624186 35 1 0 0.398978 2.745158 0.367005 36 1 0 -0.320569 1.520772 -0.644659 37 1 0 1.151337 2.214672 -2.407429 38 1 0 1.784837 3.371353 -1.465432 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.518433 0.000000 3 O 1.393535 2.365381 0.000000 4 N 3.706432 4.423613 4.667203 0.000000 5 C 3.691842 4.444540 4.006611 2.396823 0.000000 6 C 2.469829 3.288810 2.698298 2.747221 1.331118 7 N 1.476904 2.467981 2.337465 2.363711 2.338895 8 C 2.459915 3.206924 3.593276 1.369740 2.766359 9 H 1.079406 2.154053 2.056578 3.849952 4.349259 10 H 2.138286 1.084702 2.625138 5.419141 5.446529 11 H 2.148020 1.081018 3.303631 4.142332 4.648052 12 H 2.144213 1.085262 2.599615 4.668977 4.213479 13 H 1.931968 3.164549 0.951237 4.855319 4.289439 14 C 4.144605 4.890083 4.813321 1.286567 1.435917 15 O 2.684524 3.238169 3.986731 2.265052 3.968762 16 N 5.496990 6.212921 6.115039 2.280923 2.382089 17 H 2.628482 3.332071 2.334925 3.816284 2.109441 18 O 4.822094 5.486435 4.865233 3.635311 1.369773 19 H 6.033258 6.682934 6.800132 2.463564 3.271115 20 C 6.326800 7.022479 6.716338 3.568664 2.739632 21 C 6.020081 6.686318 6.161384 4.072184 2.348558 22 C 7.169208 7.788298 7.143149 5.451069 3.600175 23 C 7.693949 8.380050 8.090588 4.712053 4.125165 24 C 8.398723 9.023710 8.451441 6.253387 4.739190 25 H 7.217283 7.787943 7.010724 6.039678 3.913228 26 C 8.629834 9.287530 8.869308 5.949347 4.950932 27 O 8.286746 8.971975 8.845034 4.912290 4.965246 28 H 9.298609 9.896274 9.259757 7.309982 5.689609 29 H 9.659231 10.313617 9.925353 6.827986 5.995083 30 C 8.697263 9.556949 9.228385 5.298746 5.583924 31 C 10.210606 11.065343 10.703717 6.817880 7.012395 32 H 8.273893 9.258152 8.678557 5.127124 5.183311 33 H 8.531745 9.381374 9.190073 4.990961 5.743450 34 N 10.927902 11.895772 11.402926 7.583787 7.946719 35 H 10.681474 11.424966 11.268881 7.159547 7.498636 36 H 10.504879 11.359557 10.884733 7.280592 7.120465 37 H 10.692918 11.754997 11.072466 7.538004 7.774999 38 H 10.887277 11.845001 11.456206 7.461483 8.124994 6 7 8 9 10 6 C 0.000000 7 N 1.368356 0.000000 8 C 2.410692 1.394622 0.000000 9 H 3.258603 2.048895 2.526066 0.000000 10 H 4.223841 3.399931 4.137260 2.491452 0.000000 11 H 3.693679 2.710334 2.967125 2.481442 1.763794 12 H 3.105363 2.732172 3.651385 3.045359 1.761273 13 H 3.086777 2.709081 3.833587 2.177739 3.344163 14 C 2.358715 2.668572 2.304618 4.533993 5.929423 15 O 3.490762 2.243435 1.203907 2.331912 3.982223 16 N 3.574146 4.020696 3.544929 5.854696 7.264476 17 H 1.070353 2.089352 3.357906 3.562457 4.114770 18 O 2.352730 3.602847 4.133810 5.574202 6.451216 19 H 4.361935 4.583604 3.827881 6.277140 7.732428 20 C 4.069638 4.877111 4.705444 6.827718 8.071504 21 C 3.575329 4.686700 4.916426 6.684279 7.691360 22 C 4.699460 5.919587 6.264138 7.897076 8.757228 23 C 5.454862 6.234318 5.950253 8.152942 9.436832 24 C 5.939029 7.077354 7.240742 9.067051 10.022948 25 H 4.792686 6.111210 6.671592 8.027422 8.691632 26 C 6.255544 7.213641 7.110391 9.181742 10.329057 27 O 6.258762 6.810582 6.256222 8.610965 10.035092 28 H 6.828947 8.024319 8.262646 10.005910 10.872184 29 H 7.308462 8.227862 8.045005 10.179507 11.363127 30 C 6.809306 7.251737 6.625219 8.881611 10.583034 31 C 8.265839 8.763171 8.149341 10.400230 12.096586 32 H 6.363095 6.863476 6.370815 8.452684 10.251981 33 H 6.880629 7.118715 6.312262 8.604125 10.389411 34 N 9.127942 9.528930 8.865906 11.003103 12.889381 35 H 8.767169 9.220430 8.521541 10.880573 12.475194 36 H 8.404980 9.054891 8.589496 10.781649 12.394724 37 H 8.907309 9.333262 8.757180 10.750639 12.718315 38 H 9.254633 9.514544 8.728549 10.878100 12.823323 11 12 13 14 15 11 H 0.000000 12 H 1.772719 0.000000 13 H 4.011669 3.526723 0.000000 14 C 4.800663 4.879113 5.020775 0.000000 15 O 2.762884 3.959230 4.181891 3.414548 0.000000 16 N 6.066825 6.144094 6.275913 1.353900 4.545168 17 H 3.992811 2.946286 2.807992 3.361593 4.328089 18 O 5.783281 5.051978 5.143647 2.453041 5.335899 19 H 6.389053 6.698016 6.956988 2.013769 4.644303 20 C 7.006355 6.774083 6.888482 2.400870 5.796774 21 C 6.858214 6.280746 6.380627 2.786168 6.100408 22 C 8.034368 7.268078 7.359680 4.165282 7.456180 23 C 8.311296 8.127110 8.229026 3.669612 6.975912 24 C 9.183356 8.533757 8.634633 5.000356 8.399515 25 H 8.154549 7.172882 7.253678 4.772023 7.874245 26 C 9.308907 8.915188 9.019325 4.805897 8.194028 27 O 8.765609 8.837378 8.950276 4.145775 7.131932 28 H 10.101695 9.344381 9.444666 6.047856 9.432450 29 H 10.294236 9.952542 10.057983 5.747617 9.089812 30 C 9.371333 9.546935 9.192126 4.683367 7.414894 31 C 10.877429 11.023073 10.650503 6.181588 8.924587 32 H 9.181556 9.261530 8.562831 4.436147 7.214448 33 H 9.103772 9.478733 9.139613 4.635314 6.958493 34 N 11.716239 11.949829 11.242884 7.074296 9.550797 35 H 11.151754 11.367044 11.282497 6.586484 9.248637 36 H 11.250244 11.229239 10.842949 6.482562 9.461456 37 H 11.653497 11.827093 10.843073 6.999237 9.465705 38 H 11.596405 11.977617 11.285599 7.117347 9.303163 16 17 18 19 20 16 N 0.000000 17 H 4.481245 0.000000 18 O 2.782030 2.629731 0.000000 19 H 0.995958 5.331239 3.757261 0.000000 20 C 1.401101 4.749909 2.394888 2.083232 0.000000 21 C 2.410407 3.976850 1.357902 3.297776 1.391153 22 C 3.678841 4.875702 2.347808 4.472594 2.407443 23 C 2.431204 6.111758 3.647424 2.654007 1.386582 24 C 4.175309 6.211622 3.618136 4.756062 2.774520 25 H 4.524593 4.729190 2.547052 5.386061 3.369406 26 C 3.695329 6.737325 4.123152 4.022756 2.405072 27 O 2.791905 7.048781 4.773230 2.507115 2.379015 28 H 5.249023 6.993181 4.478955 5.815826 3.848338 29 H 4.548439 7.808636 5.196570 4.709944 3.366334 30 C 3.414100 7.626541 5.510955 3.072277 3.233793 31 C 4.884790 9.037334 6.787766 4.532747 4.500828 32 H 3.298848 7.118984 5.075004 3.220913 3.051430 33 H 3.469515 7.788244 5.920476 2.882309 3.711676 34 N 5.870058 9.911632 7.816481 5.492770 5.637086 35 H 5.257528 9.575563 7.303999 4.765832 4.932840 36 H 5.184609 9.080325 6.688670 5.010377 4.511025 37 H 5.881040 9.642206 7.628864 5.633412 5.624292 38 H 5.966414 10.104994 8.157760 5.458777 5.963020 21 22 23 24 25 21 C 0.000000 22 C 1.379220 0.000000 23 C 2.396050 2.772163 0.000000 24 C 2.390822 1.386795 2.396464 0.000000 25 H 2.115312 1.073498 3.845367 2.154364 0.000000 26 C 2.765608 2.401709 1.386491 1.382627 3.384336 27 O 3.643893 4.137752 1.365751 3.644028 5.210930 28 H 3.362630 2.133652 3.370389 1.073871 2.483560 29 H 3.838888 3.384437 2.120206 2.149713 4.289296 30 C 4.467476 4.981482 2.390231 4.484507 6.026619 31 C 5.620703 5.845658 3.366372 5.030652 6.870102 32 H 4.109652 4.622667 2.459420 4.268823 5.602349 33 H 5.037999 5.757188 3.145013 5.410437 6.798000 34 N 6.734177 6.995474 4.641514 6.232700 7.982122 35 H 6.116866 6.347467 3.744531 5.473595 7.393838 36 H 5.436233 5.406971 3.256141 4.424634 6.377894 37 H 6.610017 6.856457 4.751721 6.178647 7.785933 38 H 7.158707 7.579805 5.086815 6.920226 8.591471 26 27 28 29 30 26 C 0.000000 27 O 2.383800 0.000000 28 H 2.133149 4.513297 0.000000 29 H 1.073532 2.593278 2.482978 0.000000 30 C 3.253681 1.420094 5.293591 3.302848 0.000000 31 C 3.729704 2.410922 5.607874 3.318744 1.525488 32 H 3.252602 2.062849 5.085682 3.481010 1.083574 33 H 4.204969 2.035601 6.280546 4.312303 1.084970 34 N 5.016868 3.720487 6.767695 4.611709 2.501743 35 H 4.105919 2.601778 6.025437 3.580696 2.136313 36 H 3.205354 2.675993 4.844121 2.610624 2.144403 37 H 5.096009 4.046869 6.704111 4.800340 2.734972 38 H 5.668185 4.013476 7.541982 5.346510 2.748244 31 32 33 34 35 31 C 0.000000 32 H 2.163059 0.000000 33 H 2.151699 1.754669 0.000000 34 N 1.450966 2.797810 2.745207 0.000000 35 H 1.084466 3.042870 2.495005 2.071615 0.000000 36 H 1.085456 2.485640 3.042381 2.070589 1.743655 37 H 2.045963 2.625366 3.054352 1.003160 2.923173 38 H 2.044122 3.147109 2.581212 1.003000 2.381291 36 37 38 36 H 0.000000 37 H 2.399034 0.000000 38 H 2.920796 1.620676 0.000000 Stoichiometry C14H16N4O4 Framework group C1[X(C14H16N4O4)] Deg. of freedom 108 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.805868 -0.385001 0.469144 2 6 0 5.587224 -0.081032 -0.796843 3 8 0 5.093992 0.597039 1.414936 4 7 0 1.429534 -1.563263 -0.505383 5 6 0 1.314065 0.754093 0.095690 6 6 0 2.621077 0.760430 0.347788 7 7 0 3.352725 -0.387083 0.205293 8 6 0 2.783604 -1.556206 -0.298912 9 1 0 5.034048 -1.374892 0.834067 10 1 0 6.649359 -0.108904 -0.578510 11 1 0 5.364448 -0.813236 -1.560288 12 1 0 5.334770 0.912102 -1.154259 13 1 0 4.965005 0.244186 2.288841 14 6 0 0.738214 -0.494477 -0.318225 15 8 0 3.482124 -2.520594 -0.476168 16 7 0 -0.602651 -0.527489 -0.502719 17 1 0 3.140307 1.638213 0.672678 18 8 0 0.567324 1.898076 0.195481 19 1 0 -0.977188 -1.321653 -0.972780 20 6 0 -1.385558 0.624716 -0.352508 21 6 0 -0.772944 1.825946 -0.010370 22 6 0 -1.514470 2.981176 0.123161 23 6 0 -2.761330 0.590763 -0.521941 24 6 0 -2.884596 2.944393 -0.088034 25 1 0 -1.007079 3.891773 0.379610 26 6 0 -3.509120 1.752542 -0.406023 27 8 0 -3.370463 -0.582634 -0.864536 28 1 0 -3.461441 3.845622 0.002714 29 1 0 -4.569270 1.697428 -0.565753 30 6 0 -3.823192 -1.432647 0.179102 31 6 0 -5.348053 -1.430789 0.222806 32 1 0 -3.409469 -1.113637 1.128416 33 1 0 -3.461204 -2.434862 -0.025079 34 7 0 -5.920231 -2.346422 1.192100 35 1 0 -5.724369 -1.686171 -0.761690 36 1 0 -5.698895 -0.427960 0.445204 37 1 0 -5.611505 -2.139602 2.123896 38 1 0 -5.671712 -3.297146 0.991174 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5843550 0.1359817 0.1162685 Standard basis: 6-31G(d) (6D, 7F) There are 362 symmetry adapted cartesian basis functions of A symmetry. There are 362 symmetry adapted basis functions of A symmetry. 362 basis functions, 680 primitive gaussians, 362 cartesian basis functions 80 alpha electrons 80 beta electrons nuclear repulsion energy 1795.6393276249 Hartrees. NAtoms= 38 NActive= 38 NUniq= 38 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 362 RedAO= T EigKep= 2.97D-04 NBF= 362 NBsUse= 362 1.00D-06 EigRej= -1.00D+00 NBFU= 362 Initial guess from the checkpoint file: "gau.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999692 0.024162 0.004107 0.004010 Ang= 2.85 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1056.70251294 A.U. after 16 cycles NFock= 16 Conv=0.38D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003504916 0.000405275 0.002718896 2 6 0.001319368 -0.002756240 -0.003182958 3 8 0.005805179 0.002145253 -0.002807534 4 7 -0.000515301 -0.001512364 0.002409339 5 6 -0.001736772 -0.000916653 0.000407383 6 6 0.002528201 0.002078875 0.000973672 7 7 -0.002876522 -0.000194823 0.000376855 8 6 0.005991352 0.001975132 -0.007898872 9 1 -0.000606278 -0.001943479 0.000997352 10 1 -0.000597765 0.000253186 0.000445603 11 1 -0.000549639 0.000563252 -0.000205654 12 1 0.000479889 0.000299500 0.000622164 13 1 -0.002485404 -0.000561442 0.003108770 14 6 -0.000819245 0.004144290 -0.000315947 15 8 -0.005177992 -0.001034360 0.002004828 16 7 0.000511722 -0.003397548 0.002087999 17 1 0.000570717 0.000267834 0.000097401 18 8 0.001457458 -0.001099353 -0.000419078 19 1 -0.000396938 0.001021784 -0.002092260 20 6 0.002358177 -0.000490423 -0.000129343 21 6 -0.002236993 0.004092825 -0.000159857 22 6 -0.000621277 0.000041724 0.000166934 23 6 -0.004433112 0.004906940 -0.000053482 24 6 0.001558428 -0.000438822 -0.000551396 25 1 -0.000236844 -0.000096769 0.000002502 26 6 0.001582603 -0.000629450 -0.001076983 27 8 0.005596205 -0.005926214 0.002815098 28 1 -0.000222613 -0.000193408 -0.000120482 29 1 -0.000595549 -0.000480519 0.000868300 30 6 -0.002678173 0.001056136 -0.000917029 31 6 0.000204157 0.000171023 -0.001005362 32 1 0.000318073 -0.000711556 -0.000463598 33 1 -0.000249661 -0.000972968 0.001450318 34 7 0.000963843 -0.000718721 -0.000143730 35 1 -0.000001430 -0.000442561 -0.000407772 36 1 0.000585237 0.000751283 -0.000074534 37 1 -0.000209690 0.001086206 0.000966011 38 1 -0.001078495 -0.000742847 -0.000493558 ------------------------------------------------------------------- Cartesian Forces: Max 0.007898872 RMS 0.002082880 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007014226 RMS 0.001269441 Search for a local minimum. Step number 20 out of a maximum of 211 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 19 20 DE= -2.65D-03 DEPred=-2.65D-03 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 7.57D-01 DXNew= 4.1692D+00 2.2698D+00 Trust test= 1.00D+00 RLast= 7.57D-01 DXMaxT set to 2.48D+00 ITU= 1 1 1 1 1 1 -1 0 1 1 1 1 0 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00231 0.00306 0.00318 0.00477 0.00589 Eigenvalues --- 0.00862 0.01172 0.01280 0.01424 0.01480 Eigenvalues --- 0.01563 0.01724 0.01850 0.01885 0.01957 Eigenvalues --- 0.02085 0.02098 0.02142 0.02195 0.02317 Eigenvalues --- 0.02342 0.02504 0.02518 0.02703 0.03670 Eigenvalues --- 0.03948 0.04074 0.05113 0.05221 0.05404 Eigenvalues --- 0.05539 0.05712 0.05802 0.06323 0.08285 Eigenvalues --- 0.09068 0.09704 0.11551 0.13064 0.14236 Eigenvalues --- 0.15368 0.15578 0.15701 0.15764 0.15995 Eigenvalues --- 0.16000 0.16003 0.16031 0.16078 0.16407 Eigenvalues --- 0.16802 0.18333 0.21190 0.21485 0.22108 Eigenvalues --- 0.22428 0.23210 0.23467 0.23641 0.23940 Eigenvalues --- 0.24750 0.24876 0.24993 0.25217 0.25514 Eigenvalues --- 0.25828 0.28221 0.28976 0.29232 0.30862 Eigenvalues --- 0.33488 0.33556 0.33670 0.33688 0.33779 Eigenvalues --- 0.33838 0.34159 0.34727 0.35380 0.35897 Eigenvalues --- 0.36335 0.36856 0.37201 0.37808 0.38699 Eigenvalues --- 0.38893 0.39008 0.39123 0.39476 0.41259 Eigenvalues --- 0.42338 0.42784 0.42914 0.43386 0.44487 Eigenvalues --- 0.45648 0.46598 0.47430 0.48769 0.50721 Eigenvalues --- 0.54655 0.56494 0.57259 0.57518 0.58109 Eigenvalues --- 0.68513 0.70624 0.86501 RFO step: Lambda=-2.21319416D-03 EMin= 2.31474592D-03 Quartic linear search produced a step of 0.24260. Iteration 1 RMS(Cart)= 0.08152008 RMS(Int)= 0.00230273 Iteration 2 RMS(Cart)= 0.00446070 RMS(Int)= 0.00015840 Iteration 3 RMS(Cart)= 0.00001333 RMS(Int)= 0.00015825 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00015825 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86942 -0.00173 -0.00140 -0.00555 -0.00696 2.86247 R2 2.63340 -0.00233 -0.00026 -0.00230 -0.00256 2.63084 R3 2.79094 0.00118 0.00086 -0.00556 -0.00469 2.78625 R4 2.03978 -0.00167 -0.00059 -0.00552 -0.00610 2.03368 R5 2.04979 -0.00057 0.00052 -0.00070 -0.00019 2.04960 R6 2.04283 0.00020 0.00045 0.00304 0.00349 2.04632 R7 2.05085 -0.00031 -0.00030 -0.00195 -0.00225 2.04860 R8 1.79758 -0.00372 0.00004 -0.00635 -0.00631 1.79126 R9 2.58843 -0.00086 0.00111 0.00232 0.00346 2.59189 R10 2.43126 -0.00069 -0.00133 -0.00481 -0.00620 2.42506 R11 2.51545 0.00010 -0.00034 -0.00362 -0.00400 2.51145 R12 2.71349 0.00075 0.00195 0.00898 0.01082 2.72431 R13 2.58850 0.00011 -0.00028 -0.00447 -0.00487 2.58363 R14 2.58582 -0.00274 -0.00000 0.00001 0.00006 2.58588 R15 2.02267 -0.00038 0.00007 0.00039 0.00046 2.02313 R16 2.63545 -0.00012 0.00007 0.00072 0.00088 2.63633 R17 2.27506 -0.00472 -0.00051 -0.00859 -0.00910 2.26596 R18 2.55850 -0.00364 0.00038 -0.00886 -0.00838 2.55012 R19 1.88209 0.00031 0.00107 0.00084 0.00191 1.88400 R20 2.64770 -0.00194 -0.00257 -0.00577 -0.00822 2.63947 R21 2.56606 0.00154 0.00024 0.00605 0.00619 2.57225 R22 2.62890 -0.00265 -0.00135 -0.00305 -0.00441 2.62449 R23 2.62026 -0.00242 -0.00291 -0.00584 -0.00875 2.61151 R24 2.60635 -0.00012 -0.00075 -0.00568 -0.00646 2.59989 R25 2.62066 -0.00096 0.00093 0.00129 0.00222 2.62288 R26 2.02862 0.00015 0.00013 0.00066 0.00079 2.02940 R27 2.62009 -0.00072 -0.00074 0.00230 0.00158 2.62167 R28 2.58089 -0.00528 -0.00019 -0.01084 -0.01103 2.56986 R29 2.61279 0.00024 -0.00016 -0.00467 -0.00480 2.60799 R30 2.02932 0.00028 0.00002 0.00093 0.00095 2.03027 R31 2.02868 -0.00007 0.00018 0.00054 0.00072 2.02940 R32 2.68359 0.00008 0.00299 0.00227 0.00526 2.68885 R33 2.88275 0.00010 -0.00050 -0.00106 -0.00156 2.88119 R34 2.04766 0.00087 -0.00022 0.00221 0.00199 2.04965 R35 2.05030 -0.00043 -0.00042 -0.00147 -0.00189 2.04840 R36 2.74193 -0.00055 0.00012 -0.00258 -0.00246 2.73947 R37 2.04934 -0.00059 0.00004 -0.00171 -0.00167 2.04767 R38 2.05122 -0.00085 0.00010 -0.00275 -0.00265 2.04857 R39 1.89570 -0.00144 -0.00001 -0.00307 -0.00308 1.89262 R40 1.89540 -0.00137 -0.00003 -0.00294 -0.00297 1.89242 A1 1.89483 -0.00111 0.00071 0.00798 0.00859 1.90342 A2 1.93653 0.00182 0.00008 0.01214 0.01216 1.94869 A3 1.93550 -0.00045 -0.00212 -0.01071 -0.01281 1.92269 A4 1.90252 0.00085 -0.00064 0.00346 0.00267 1.90519 A5 1.95315 -0.00055 0.00024 -0.01148 -0.01123 1.94192 A6 1.84118 -0.00045 0.00175 -0.00126 0.00055 1.84172 A7 1.90807 0.00086 0.00092 0.00408 0.00493 1.91299 A8 1.92536 -0.00111 -0.00230 -0.00904 -0.01132 1.91404 A9 1.91566 0.00100 0.00118 0.01559 0.01673 1.93240 A10 1.90344 0.00021 -0.00121 -0.00333 -0.00454 1.89889 A11 1.89398 -0.00061 0.00086 -0.00142 -0.00070 1.89328 A12 1.91698 -0.00035 0.00061 -0.00583 -0.00516 1.91181 A13 1.91143 0.00145 -0.00194 0.00290 0.00095 1.91238 A14 2.10016 0.00031 -0.00008 0.00272 0.00267 2.10282 A15 2.04037 -0.00100 -0.00043 -0.00563 -0.00611 2.03426 A16 2.11474 0.00054 -0.00079 0.00340 0.00270 2.11744 A17 2.12771 0.00045 0.00119 0.00251 0.00361 2.13132 A18 2.09589 0.00113 0.00027 0.00560 0.00592 2.10181 A19 2.13851 -0.00004 0.00211 0.00712 0.00920 2.14771 A20 2.04875 -0.00109 -0.00239 -0.01275 -0.01517 2.03357 A21 2.10169 0.00013 0.00077 -0.00409 -0.00389 2.09780 A22 2.05702 -0.00005 -0.00142 0.00094 -0.00104 2.05597 A23 2.12053 -0.00008 -0.00028 0.00112 0.00052 2.12105 A24 2.05131 0.00003 -0.00015 -0.00198 -0.00223 2.04907 A25 2.14987 -0.00018 -0.00126 -0.00177 -0.00338 2.14649 A26 2.08057 0.00033 0.00163 0.00566 0.00695 2.08752 A27 2.15170 -0.00024 0.00008 0.00204 0.00196 2.15366 A28 2.08528 0.00083 0.00082 0.00408 0.00489 2.09017 A29 2.04615 -0.00059 -0.00087 -0.00616 -0.00688 2.03927 A30 2.04451 0.00080 0.00298 0.01375 0.01587 2.06038 A31 2.11617 0.00037 -0.00161 0.00690 0.00473 2.12090 A32 2.09002 -0.00098 -0.00394 -0.00121 -0.00614 2.08388 A33 2.07450 -0.00087 -0.00099 0.00184 0.00055 2.07504 A34 2.08333 0.00203 0.00353 0.00306 0.00679 2.09012 A35 2.11904 -0.00238 -0.00503 -0.00319 -0.00827 2.11077 A36 2.08074 0.00035 0.00149 0.00023 0.00154 2.08228 A37 2.11507 -0.00136 -0.00127 -0.00559 -0.00687 2.10820 A38 2.06178 0.00081 0.00318 0.00241 0.00566 2.06744 A39 2.10633 0.00054 -0.00191 0.00322 0.00121 2.10754 A40 2.08773 -0.00078 0.00068 -0.00340 -0.00280 2.08493 A41 2.07089 0.00060 0.00089 0.00606 0.00699 2.07788 A42 2.12451 0.00018 -0.00158 -0.00269 -0.00423 2.12028 A43 2.09948 0.00048 0.00154 0.00072 0.00213 2.10161 A44 2.08773 -0.00701 -0.01302 -0.02282 -0.03592 2.05182 A45 2.09478 0.00655 0.01152 0.02315 0.03463 2.12941 A46 2.09920 0.00020 0.00044 0.00290 0.00322 2.10242 A47 2.08930 -0.00022 -0.00137 -0.00481 -0.00626 2.08304 A48 2.09467 0.00003 0.00095 0.00205 0.00292 2.09759 A49 2.09200 -0.00077 -0.00221 -0.00248 -0.00475 2.08725 A50 2.06822 0.00108 0.00139 0.00488 0.00625 2.07446 A51 2.12297 -0.00031 0.00083 -0.00237 -0.00156 2.12141 A52 2.06246 -0.00285 -0.01229 0.00628 -0.00601 2.05646 A53 1.91665 0.00315 0.00385 0.01726 0.02110 1.93774 A54 1.92400 -0.00092 -0.00057 -0.00128 -0.00195 1.92205 A55 1.88414 -0.00235 -0.00521 -0.02647 -0.03176 1.85237 A56 1.93499 -0.00064 0.00032 -0.00353 -0.00324 1.93175 A57 1.91773 0.00047 0.00284 0.00908 0.01204 1.92977 A58 1.88539 0.00019 -0.00139 0.00411 0.00260 1.88799 A59 1.99605 0.00037 -0.00003 0.00181 0.00178 1.99783 A60 1.89713 -0.00018 0.00047 0.00009 0.00055 1.89768 A61 1.90719 0.00028 0.00027 0.00318 0.00346 1.91064 A62 1.89759 0.00000 0.00007 0.00065 0.00072 1.89831 A63 1.89513 -0.00046 -0.00054 -0.00479 -0.00533 1.88981 A64 1.86649 -0.00003 -0.00027 -0.00114 -0.00141 1.86509 A65 1.94878 0.00037 -0.00031 0.00353 0.00322 1.95200 A66 1.94618 0.00034 -0.00066 0.00294 0.00228 1.94846 A67 1.88099 -0.00030 -0.00073 -0.00099 -0.00173 1.87926 D1 1.07404 -0.00094 -0.00917 -0.03168 -0.04086 1.03319 D2 -3.11613 -0.00083 -0.01151 -0.03880 -0.05033 3.11673 D3 -1.00148 -0.00132 -0.01146 -0.04175 -0.05330 -1.05478 D4 -3.11877 0.00050 -0.00947 -0.01502 -0.02440 3.14001 D5 -1.02575 0.00062 -0.01181 -0.02214 -0.03388 -1.05963 D6 1.08889 0.00012 -0.01175 -0.02509 -0.03684 1.05205 D7 -1.07856 0.00079 -0.00857 -0.01570 -0.02425 -1.10282 D8 1.01445 0.00091 -0.01091 -0.02282 -0.03373 0.98073 D9 3.12910 0.00041 -0.01085 -0.02577 -0.03670 3.09240 D10 -2.68925 0.00052 0.00705 -0.01460 -0.00755 -2.69680 D11 1.48247 -0.00153 0.00691 -0.03624 -0.02934 1.45312 D12 -0.54728 -0.00118 0.00502 -0.03014 -0.02513 -0.57241 D13 -1.58696 0.00056 0.00164 0.11991 0.12151 -1.46545 D14 1.46067 0.00055 -0.01686 0.09585 0.07901 1.53968 D15 0.49882 0.00085 0.00216 0.13938 0.14153 0.64034 D16 -2.73673 0.00084 -0.01635 0.11532 0.09902 -2.63771 D17 2.59896 0.00039 0.00308 0.12694 0.12998 2.72894 D18 -0.63659 0.00038 -0.01542 0.10288 0.08748 -0.54911 D19 0.07670 -0.00147 0.00203 -0.02265 -0.02059 0.05612 D20 -3.12296 0.00225 0.00604 0.01623 0.02213 -3.10083 D21 0.01091 0.00051 0.00211 -0.00743 -0.00540 0.00551 D22 -3.11967 0.00040 -0.00021 -0.00203 -0.00226 -3.12193 D23 0.00307 -0.00018 -0.00319 -0.01209 -0.01529 -0.01223 D24 -3.12893 -0.00053 -0.00174 -0.00813 -0.00985 -3.13878 D25 -3.10987 -0.00006 -0.00189 -0.02309 -0.02501 -3.13489 D26 0.04132 -0.00041 -0.00044 -0.01913 -0.01957 0.02175 D27 -0.05320 0.00034 -0.00159 0.02561 0.02406 -0.02914 D28 3.07761 0.00046 0.00070 0.02039 0.02108 3.09869 D29 3.05951 0.00022 -0.00293 0.03671 0.03385 3.09336 D30 -0.09287 0.00034 -0.00064 0.03149 0.03087 -0.06200 D31 -3.08772 -0.00048 -0.00114 -0.02162 -0.02270 -3.11042 D32 0.08397 -0.00033 0.00025 -0.03305 -0.03281 0.05117 D33 3.13019 -0.00084 -0.01174 -0.04267 -0.05446 3.07573 D34 0.08603 -0.00083 0.00746 -0.01769 -0.01024 0.07579 D35 -0.02052 -0.00050 -0.01311 -0.04632 -0.05943 -0.07995 D36 -3.06468 -0.00049 0.00609 -0.02134 -0.01521 -3.07989 D37 3.11001 0.00165 0.01187 0.06054 0.07245 -3.10073 D38 0.02409 -0.00190 0.00814 0.02351 0.03158 0.05568 D39 -0.12662 0.00165 -0.00684 0.03591 0.02910 -0.09752 D40 3.07066 -0.00189 -0.01056 -0.00112 -0.01177 3.05888 D41 -0.23447 0.00066 -0.00867 0.06961 0.06122 -0.17325 D42 -3.10422 0.00006 0.00350 -0.00981 -0.00645 -3.11067 D43 2.91748 0.00055 -0.01086 0.07463 0.06411 2.98158 D44 0.04773 -0.00005 0.00131 -0.00479 -0.00356 0.04417 D45 0.00265 -0.00028 -0.00171 -0.01900 -0.02067 -0.01802 D46 -3.12532 -0.00025 -0.00121 -0.02712 -0.02836 3.12950 D47 -2.86013 -0.00117 0.00989 -0.10278 -0.09262 -2.95275 D48 0.29509 -0.00114 0.01040 -0.11090 -0.10031 0.19477 D49 -0.02984 -0.00001 -0.00059 0.00820 0.00762 -0.02222 D50 3.11680 -0.00021 -0.00128 0.00018 -0.00099 3.11581 D51 -0.01339 0.00031 0.00130 0.01749 0.01877 0.00539 D52 3.12303 0.00052 0.00203 0.02570 0.02759 -3.13257 D53 3.11488 0.00026 0.00076 0.02540 0.02626 3.14114 D54 -0.03188 0.00047 0.00149 0.03362 0.03507 0.00319 D55 -3.10874 -0.00051 -0.00041 -0.02025 -0.02056 -3.12930 D56 -0.01942 -0.00005 0.00072 0.00369 0.00399 -0.01543 D57 0.04646 -0.00049 0.00008 -0.02838 -0.02825 0.01820 D58 3.13578 -0.00003 0.00121 -0.00444 -0.00371 3.13207 D59 3.13483 0.00015 -0.00040 -0.00328 -0.00374 3.13108 D60 0.00447 0.00005 0.00059 -0.00025 0.00028 0.00475 D61 -0.00175 -0.00004 -0.00109 -0.01123 -0.01232 -0.01407 D62 -3.13210 -0.00014 -0.00010 -0.00820 -0.00829 -3.14039 D63 0.02117 -0.00037 -0.00085 -0.01668 -0.01750 0.00366 D64 -3.12740 0.00001 0.00145 0.00607 0.00738 -3.12002 D65 -3.13202 -0.00026 -0.00186 -0.01975 -0.02156 3.12961 D66 0.00260 0.00011 0.00044 0.00300 0.00333 0.00593 D67 -0.02752 0.00011 -0.00193 0.00096 -0.00093 -0.02845 D68 3.11664 -0.00026 -0.00248 -0.01279 -0.01519 3.10145 D69 -3.11663 0.00006 -0.00227 -0.02169 -0.02443 -3.14106 D70 0.02753 -0.00032 -0.00282 -0.03544 -0.03869 -0.01116 D71 1.58104 -0.00028 0.09289 -0.01931 0.07362 1.65466 D72 -1.61268 0.00000 0.09371 0.00389 0.09755 -1.51513 D73 -0.00662 0.00032 0.00235 0.02178 0.02405 0.01743 D74 3.13232 0.00071 0.00292 0.03598 0.03872 -3.11215 D75 -3.14121 -0.00006 0.00007 -0.00101 -0.00101 3.14096 D76 -0.00227 0.00034 0.00064 0.01319 0.01366 0.01138 D77 1.91204 -0.00016 -0.06398 0.05560 -0.00823 1.90381 D78 -0.22489 -0.00085 -0.06654 0.04937 -0.01706 -0.24195 D79 -2.28059 0.00081 -0.06138 0.06069 -0.00094 -2.28153 D80 3.06571 -0.00032 -0.00230 -0.00146 -0.00375 3.06196 D81 0.94185 -0.00044 -0.00272 -0.00359 -0.00630 0.93555 D82 -1.08929 -0.00045 -0.00281 -0.00404 -0.00684 -1.09612 D83 -1.08708 0.00023 -0.00024 0.00624 0.00602 -1.08107 D84 3.07224 0.00011 -0.00066 0.00411 0.00347 3.07571 D85 1.04111 0.00010 -0.00075 0.00367 0.00293 1.04404 D86 0.99576 0.00036 0.00004 0.01494 0.01495 1.01071 D87 -1.12810 0.00024 -0.00038 0.01281 0.01240 -1.11570 D88 3.12395 0.00023 -0.00047 0.01236 0.01186 3.13582 D89 1.03392 0.00016 -0.00188 0.00632 0.00445 1.03836 D90 -1.07146 0.00006 -0.00026 0.00309 0.00283 -1.06863 D91 -3.12566 0.00018 -0.00124 0.00815 0.00691 -3.11876 D92 1.05214 0.00008 0.00037 0.00492 0.00529 1.05743 D93 -1.10086 -0.00011 -0.00181 0.00456 0.00275 -1.09810 D94 3.07695 -0.00021 -0.00020 0.00133 0.00114 3.07808 Item Value Threshold Converged? Maximum Force 0.007014 0.000450 NO RMS Force 0.001269 0.000300 NO Maximum Displacement 0.314577 0.001800 NO RMS Displacement 0.081894 0.001200 NO Predicted change in Energy=-1.428622D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 7.005653 -5.447460 2.283307 2 6 0 7.072029 -5.836472 3.745749 3 8 0 6.707721 -6.576741 1.525598 4 7 0 5.384074 -2.129870 1.988042 5 6 0 3.731387 -3.849294 1.716089 6 6 0 4.671458 -4.777516 1.860709 7 7 0 5.979256 -4.417185 2.040485 8 6 0 6.356726 -3.080140 2.167329 9 1 0 7.936736 -5.004812 1.974593 10 1 0 7.834351 -6.595068 3.886326 11 1 0 7.328125 -4.969690 4.342153 12 1 0 6.121967 -6.238183 4.079247 13 1 0 7.037234 -6.463631 0.644046 14 6 0 4.166819 -2.476272 1.775622 15 8 0 7.499178 -2.807466 2.408728 16 7 0 3.225649 -1.529479 1.578539 17 1 0 4.464684 -5.827549 1.831530 18 8 0 2.418282 -4.188540 1.543204 19 1 0 3.472867 -0.579372 1.752121 20 6 0 1.883990 -1.863642 1.380559 21 6 0 1.501498 -3.198641 1.363169 22 6 0 0.187403 -3.551352 1.159253 23 6 0 0.927761 -0.883543 1.193957 24 6 0 -0.766822 -2.558449 0.985885 25 1 0 -0.078229 -4.591871 1.152178 26 6 0 -0.404071 -1.227160 1.012770 27 8 0 1.339525 0.412059 1.229007 28 1 0 -1.795545 -2.835286 0.846731 29 1 0 -1.131606 -0.444313 0.907282 30 6 0 1.649512 1.044152 -0.007498 31 6 0 0.597922 2.087952 -0.366990 32 1 0 1.737581 0.302479 -0.794000 33 1 0 2.618616 1.510677 0.127335 34 7 0 0.894600 2.852052 -1.562674 35 1 0 0.488191 2.772445 0.465824 36 1 0 -0.361577 1.602188 -0.503284 37 1 0 0.984870 2.263617 -2.368067 38 1 0 1.746187 3.370378 -1.467855 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514752 0.000000 3 O 1.392179 2.368499 0.000000 4 N 3.704470 4.435946 4.662677 0.000000 5 C 3.687369 4.385007 4.041512 2.400364 0.000000 6 C 2.464930 3.230712 2.737859 2.744825 1.329002 7 N 1.474422 2.473147 2.336547 2.364064 2.341078 8 C 2.457389 3.255831 3.572287 1.371571 2.772655 9 H 1.076177 2.139246 2.045247 3.844678 4.368868 10 H 2.138554 1.084604 2.615849 5.435561 5.392914 11 H 2.138013 1.082864 3.301590 4.169622 4.592170 12 H 2.152102 1.084071 2.641751 4.668603 4.123855 13 H 1.928932 3.164665 0.947897 4.829156 4.348869 14 C 4.140613 4.859278 4.830376 1.283288 1.441642 15 O 2.688654 3.338406 3.951424 2.260482 3.970063 16 N 5.489599 6.167789 6.132086 2.277490 2.378283 17 H 2.608658 3.234588 2.384554 3.813476 2.112947 18 O 4.814209 5.405945 4.909491 3.637572 1.367196 19 H 6.038295 6.675748 6.817919 2.472330 3.280322 20 C 6.315864 6.949334 6.745570 3.562373 2.732813 21 C 6.016607 6.607998 6.208276 4.075185 2.349533 22 C 7.165700 7.701286 7.197342 5.450954 3.599814 23 C 7.678333 8.294286 8.119755 4.694958 4.114440 24 C 8.392917 8.933637 8.503338 6.246721 4.736387 25 H 7.224464 7.707258 7.080132 6.049535 3.922065 26 C 8.621439 9.198206 8.913955 5.938743 4.946944 27 O 8.218912 8.845323 8.817529 4.836933 4.910945 28 H 9.292378 9.800269 9.314766 7.303912 5.686033 29 H 9.650902 10.219193 9.972163 6.816395 5.991391 30 C 8.722216 9.530663 9.274366 5.291838 5.590238 31 C 10.240387 11.028380 10.769793 6.800254 7.029133 32 H 8.383567 9.314095 8.798096 5.191627 5.245286 33 H 8.503527 9.322360 9.169637 4.935947 5.700147 34 N 11.000838 11.909258 11.499215 7.588315 7.981584 35 H 10.646473 11.323351 11.278872 7.093625 7.478563 36 H 10.570653 11.342241 10.999373 7.290231 7.169144 37 H 10.832627 11.834006 11.227804 7.591536 7.848017 38 H 10.931032 11.845351 11.511853 7.445145 8.136472 6 7 8 9 10 6 C 0.000000 7 N 1.368390 0.000000 8 C 2.411479 1.395085 0.000000 9 H 3.275160 2.044841 2.497588 0.000000 10 H 4.172590 3.404656 4.182469 2.488799 0.000000 11 H 3.640381 2.724406 3.040375 2.444787 1.762355 12 H 3.026455 2.737326 3.699159 3.040421 1.759785 13 H 3.149627 2.693938 3.772466 2.169703 3.341415 14 C 2.357461 2.668749 2.305164 4.543718 5.905111 15 O 3.489616 2.244317 1.199092 2.282161 4.079407 16 N 3.566473 4.016788 3.543284 5.867635 7.226770 17 H 1.070596 2.080076 3.352736 3.571065 4.020688 18 O 2.350427 3.602791 4.138771 5.595153 6.373022 19 H 4.367245 4.592814 3.839645 6.289685 7.730845 20 C 4.060934 4.871066 4.701514 6.845112 8.004502 21 C 3.576176 4.689767 4.922799 6.711808 7.616236 22 C 4.701306 5.922145 6.268876 7.926506 8.670465 23 C 5.442688 6.222607 5.936846 8.168230 9.357957 24 C 5.938390 7.076485 7.239675 9.094732 9.934135 25 H 4.805831 6.124764 6.687639 8.067624 8.607978 26 C 6.251802 7.209668 7.104570 9.206781 10.244187 27 O 6.199397 6.745902 6.184513 8.568640 9.916852 28 H 6.828070 8.023402 8.262169 10.034750 10.775435 29 H 7.304878 8.223881 8.038061 10.206475 11.273637 30 C 6.820130 7.264097 6.625519 8.946945 10.572217 31 C 8.288003 8.779037 8.142221 10.471318 12.076897 32 H 6.439058 6.949916 6.445779 8.617538 10.327256 33 H 6.838137 7.077682 6.261839 8.610827 10.345869 34 N 9.175758 9.574878 8.884742 11.128084 12.926710 35 H 8.743417 9.182708 8.460944 10.873957 12.386130 36 H 8.462892 9.105480 8.613475 10.892856 12.395036 37 H 9.002835 9.434635 8.830763 10.955236 12.826111 38 H 9.274952 9.532757 8.722431 10.968917 12.846910 11 12 13 14 15 11 H 0.000000 12 H 1.770032 0.000000 13 H 3.999060 3.562183 0.000000 14 C 4.774733 4.825066 5.041704 0.000000 15 O 2.905616 4.056742 4.085956 3.408098 0.000000 16 N 6.025191 6.067461 6.304547 1.349466 4.537126 17 H 3.903645 2.822665 2.903917 3.364952 4.319978 18 O 5.705338 4.934555 5.226782 2.458305 5.335916 19 H 6.391101 6.667487 6.968289 2.019988 4.648302 20 C 6.932329 6.661830 6.946818 2.396393 5.786041 21 C 6.779420 6.161544 6.466967 2.792108 6.100686 22 C 7.945594 7.138941 7.461032 4.167909 7.454972 23 C 8.220243 7.998552 8.292494 3.656038 6.954184 24 C 9.088828 8.400283 8.733304 4.997124 8.391260 25 H 8.072966 7.051277 7.375059 4.783814 7.885437 26 C 9.212936 8.780820 9.106570 4.799506 8.179695 27 O 8.632395 8.673024 8.948810 4.078583 7.049710 28 H 10.000750 9.204122 9.551123 6.044957 9.425098 29 H 10.190409 9.810434 10.150441 5.740748 9.073548 30 C 9.345181 9.472948 9.263847 4.680784 7.408893 31 C 10.829680 10.936572 10.752512 6.177374 8.904890 32 H 9.242836 9.260218 8.714043 4.497289 7.288705 33 H 9.052034 9.377414 9.131307 4.583617 6.904418 34 N 11.723348 11.907519 11.374688 7.088207 9.561518 35 H 11.034097 11.224423 11.323729 6.541935 9.168655 36 H 11.216032 11.158286 11.005281 6.506429 9.471871 37 H 11.729650 11.842222 11.039420 7.054184 9.537812 38 H 11.596162 11.926535 11.364992 7.110761 9.289271 16 17 18 19 20 16 N 0.000000 17 H 4.480247 0.000000 18 O 2.779154 2.637659 0.000000 19 H 0.996971 5.341663 3.765885 0.000000 20 C 1.396750 4.751412 2.391040 2.076520 0.000000 21 C 2.409394 3.988858 1.361177 3.301234 1.388822 22 C 3.673515 4.891642 2.351648 4.469724 2.403279 23 C 2.417732 6.112243 3.642339 2.623286 1.381951 24 C 4.165314 6.226619 3.621145 4.741184 2.768633 25 H 4.525002 4.756730 2.558934 5.391694 3.368338 26 C 3.685968 6.748239 4.125144 3.999614 2.403248 27 O 2.729324 7.004453 4.735816 2.409924 2.344830 28 H 5.239567 7.008133 4.480257 5.802158 3.842921 29 H 4.540247 7.819970 5.198590 4.683286 3.366349 30 C 3.409296 7.650326 5.511511 3.009437 3.230627 31 C 4.876048 9.079674 6.808590 4.457640 4.508103 32 H 3.346544 7.204703 5.108339 3.204935 3.072820 33 H 3.423015 7.756404 5.875874 2.781722 3.673727 34 N 5.873570 9.980060 7.844617 5.423099 5.646174 35 H 5.219039 9.572750 7.303514 4.668783 4.927301 36 H 5.197068 9.162158 6.741533 4.954696 4.539099 37 H 5.914759 9.757699 7.680042 5.590051 5.647555 38 H 5.956335 10.142881 8.164278 5.380539 5.960488 21 22 23 24 25 21 C 0.000000 22 C 1.375803 0.000000 23 C 2.391127 2.768852 0.000000 24 C 2.386937 1.387969 2.391697 0.000000 25 H 2.116872 1.073914 3.842585 2.153282 0.000000 26 C 2.764184 2.402742 1.387327 1.380088 3.383326 27 O 3.616821 4.128060 1.359913 3.649619 5.201466 28 H 3.356967 2.131314 3.368421 1.074371 2.475492 29 H 3.837630 3.384815 2.125112 2.146816 4.286236 30 C 4.461158 4.961626 2.383365 4.450192 6.007886 31 C 5.635421 5.856594 3.372704 5.028104 6.883683 32 H 4.119097 4.590236 2.452434 4.198206 5.571305 33 H 4.995289 5.709623 3.119129 5.362470 6.750139 34 N 6.748316 6.993754 4.642713 6.207173 7.983033 35 H 6.122572 6.368809 3.753618 5.501268 7.417889 36 H 5.477469 5.442829 3.274428 4.437651 6.417727 37 H 6.635156 6.847760 4.753514 6.129416 7.779462 38 H 7.157275 7.565835 5.084379 6.891084 8.578490 26 27 28 29 30 26 C 0.000000 27 O 2.402899 0.000000 28 H 2.133036 4.529906 0.000000 29 H 1.073911 2.635027 2.482184 0.000000 30 C 3.227539 1.422877 5.258153 3.284353 0.000000 31 C 3.727960 2.430185 5.607145 3.320753 1.524662 32 H 3.192317 2.064707 5.002055 3.418230 1.084629 33 H 4.173294 2.014130 6.236164 4.300520 1.083969 34 N 4.995941 3.734301 6.737056 4.590448 2.501393 35 H 4.134261 2.622716 6.066893 3.628520 2.135345 36 H 3.210208 2.703884 4.854894 2.602078 2.145154 37 H 5.054180 4.061156 6.638106 4.747660 2.738819 38 H 5.649289 4.023692 7.510756 5.336182 2.748330 31 32 33 34 35 31 C 0.000000 32 H 2.160804 0.000000 33 H 2.158891 1.756366 0.000000 34 N 1.449665 2.793170 2.761820 0.000000 35 H 1.083583 3.041195 2.499069 2.070341 0.000000 36 H 1.084057 2.486005 3.047557 2.064569 1.740912 37 H 2.045703 2.624943 3.076212 1.001530 2.921736 38 H 2.043291 3.141044 2.600818 1.001426 2.383107 36 37 38 36 H 0.000000 37 H 2.393287 0.000000 38 H 2.915401 1.617067 0.000000 Stoichiometry C14H16N4O4 Framework group C1[X(C14H16N4O4)] Deg. of freedom 108 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.821042 -0.377481 0.379965 2 6 0 5.522418 0.012711 -0.904672 3 8 0 5.153473 0.537336 1.375336 4 7 0 1.413217 -1.587492 -0.423593 5 6 0 1.320905 0.750863 0.110565 6 6 0 2.631260 0.753214 0.332404 7 7 0 3.356144 -0.401385 0.214362 8 6 0 2.770355 -1.588798 -0.225146 9 1 0 5.095282 -1.378930 0.662893 10 1 0 6.595237 0.021360 -0.745455 11 1 0 5.290459 -0.707133 -1.679665 12 1 0 5.214578 1.001708 -1.224563 13 1 0 5.069291 0.126310 2.225324 14 6 0 0.733541 -0.510205 -0.267646 15 8 0 3.454374 -2.558457 -0.397481 16 7 0 -0.604129 -0.530687 -0.444503 17 1 0 3.173143 1.630406 0.620626 18 8 0 0.580241 1.895234 0.215701 19 1 0 -1.012388 -1.350230 -0.838996 20 6 0 -1.374943 0.627446 -0.320064 21 6 0 -0.764250 1.829310 0.013705 22 6 0 -1.505143 2.980301 0.152027 23 6 0 -2.742315 0.595470 -0.517695 24 6 0 -2.875982 2.939446 -0.061486 25 1 0 -1.004685 3.894860 0.409739 26 6 0 -3.495439 1.755176 -0.405609 27 8 0 -3.301688 -0.597496 -0.854289 28 1 0 -3.449933 3.843299 0.027422 29 1 0 -4.550433 1.708972 -0.600900 30 6 0 -3.839251 -1.397833 0.192165 31 6 0 -5.362434 -1.426577 0.131483 32 1 0 -3.501119 -1.029790 1.154781 33 1 0 -3.433593 -2.392807 0.049137 34 7 0 -5.985496 -2.305269 1.101649 35 1 0 -5.665303 -1.734112 -0.862420 36 1 0 -5.749052 -0.425087 0.282227 37 1 0 -5.752296 -2.048112 2.041091 38 1 0 -5.707130 -3.258074 0.969242 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5902406 0.1361392 0.1161749 Standard basis: 6-31G(d) (6D, 7F) There are 362 symmetry adapted cartesian basis functions of A symmetry. There are 362 symmetry adapted basis functions of A symmetry. 362 basis functions, 680 primitive gaussians, 362 cartesian basis functions 80 alpha electrons 80 beta electrons nuclear repulsion energy 1797.2796294798 Hartrees. NAtoms= 38 NActive= 38 NUniq= 38 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 362 RedAO= T EigKep= 2.94D-04 NBF= 362 NBsUse= 362 1.00D-06 EigRej= -1.00D+00 NBFU= 362 Initial guess from the checkpoint file: "gau.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.001419 -0.000124 0.001467 Ang= -0.23 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1056.70354901 A.U. after 13 cycles NFock= 13 Conv=0.91D-08 -V/T= 2.0014 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001854015 -0.000231288 -0.002444802 2 6 0.001464731 -0.001115896 -0.000039919 3 8 0.002088133 -0.001011081 0.001700879 4 7 0.003248904 -0.000691876 0.000969153 5 6 0.000738309 0.001768918 0.000801888 6 6 0.003690076 -0.001340604 0.000606791 7 7 0.000674463 0.001970292 0.002033199 8 6 -0.003362155 0.001001357 -0.002616430 9 1 0.000257878 0.000053069 0.000298545 10 1 -0.000593239 0.000354176 -0.000273877 11 1 -0.000976818 -0.000098228 0.000024899 12 1 -0.000494503 -0.000148035 0.000328046 13 1 -0.001622383 0.000241710 -0.000367240 14 6 -0.003460947 -0.000804760 -0.002182657 15 8 0.002531385 0.000756394 0.001405308 16 7 0.000630203 0.000012924 0.002146573 17 1 -0.000911878 0.000238097 -0.000576248 18 8 -0.002096782 -0.000429207 -0.000926615 19 1 0.000027123 -0.001057131 -0.000985826 20 6 0.000785231 -0.003025433 0.000522895 21 6 0.003246287 0.000578541 0.000254248 22 6 -0.003159033 -0.000311371 -0.000325231 23 6 -0.002668398 0.001912656 -0.001272609 24 6 -0.000012516 -0.003193404 0.001805124 25 1 0.000406330 0.000152180 -0.000148366 26 6 0.002029355 0.003185901 -0.000561028 27 8 -0.001284189 0.001178036 -0.000205933 28 1 -0.000006545 0.000471419 -0.000345601 29 1 -0.000159322 -0.000441349 -0.000399218 30 6 0.000701804 -0.001014595 0.001138173 31 6 -0.000457014 0.000213080 0.000792969 32 1 0.000372670 -0.000382823 0.000230598 33 1 -0.000189740 0.001436574 -0.001716135 34 7 0.000825458 -0.000259566 0.000184852 35 1 -0.000125843 0.000162596 0.000003977 36 1 -0.000117769 -0.000256812 0.000231597 37 1 -0.000219610 -0.000103033 -0.000077543 38 1 0.000054355 0.000228573 -0.000014437 ------------------------------------------------------------------- Cartesian Forces: Max 0.003690076 RMS 0.001362340 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004025573 RMS 0.000771733 Search for a local minimum. Step number 21 out of a maximum of 211 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 20 21 DE= -1.04D-03 DEPred=-1.43D-03 R= 7.25D-01 TightC=F SS= 1.41D+00 RLast= 4.15D-01 DXNew= 4.1692D+00 1.2463D+00 Trust test= 7.25D-01 RLast= 4.15D-01 DXMaxT set to 2.48D+00 ITU= 1 1 1 1 1 1 1 -1 0 1 1 1 1 0 1 1 1 1 0 1 ITU= 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00244 0.00308 0.00318 0.00488 0.00612 Eigenvalues --- 0.00862 0.01197 0.01267 0.01399 0.01484 Eigenvalues --- 0.01552 0.01724 0.01848 0.01887 0.01969 Eigenvalues --- 0.02072 0.02096 0.02145 0.02201 0.02342 Eigenvalues --- 0.02355 0.02497 0.02576 0.02702 0.03667 Eigenvalues --- 0.03914 0.04062 0.05036 0.05163 0.05388 Eigenvalues --- 0.05534 0.05679 0.05775 0.06285 0.08277 Eigenvalues --- 0.08641 0.09735 0.11899 0.13086 0.15161 Eigenvalues --- 0.15519 0.15575 0.15753 0.15878 0.15991 Eigenvalues --- 0.15998 0.16003 0.16037 0.16135 0.16378 Eigenvalues --- 0.16785 0.18610 0.21245 0.21665 0.22058 Eigenvalues --- 0.22717 0.23297 0.23384 0.23639 0.24175 Eigenvalues --- 0.24842 0.24996 0.25138 0.25255 0.25467 Eigenvalues --- 0.26043 0.28258 0.28964 0.29219 0.30988 Eigenvalues --- 0.33502 0.33585 0.33678 0.33691 0.33783 Eigenvalues --- 0.33835 0.34161 0.35110 0.35439 0.35921 Eigenvalues --- 0.36344 0.36830 0.37175 0.37919 0.38703 Eigenvalues --- 0.38836 0.38981 0.39085 0.39348 0.41147 Eigenvalues --- 0.42394 0.42784 0.42915 0.43341 0.44614 Eigenvalues --- 0.45049 0.46572 0.47553 0.48813 0.50727 Eigenvalues --- 0.54514 0.56554 0.57286 0.57523 0.58598 Eigenvalues --- 0.68894 0.70098 0.88238 RFO step: Lambda=-7.45854024D-04 EMin= 2.44435959D-03 Quartic linear search produced a step of -0.13916. Iteration 1 RMS(Cart)= 0.07544785 RMS(Int)= 0.00127552 Iteration 2 RMS(Cart)= 0.00303218 RMS(Int)= 0.00001491 Iteration 3 RMS(Cart)= 0.00000512 RMS(Int)= 0.00001478 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001478 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86247 0.00027 0.00097 -0.00153 -0.00057 2.86190 R2 2.63084 -0.00020 0.00036 -0.00344 -0.00309 2.62775 R3 2.78625 0.00003 0.00065 0.00018 0.00083 2.78709 R4 2.03368 0.00016 0.00085 0.00066 0.00151 2.03519 R5 2.04960 -0.00070 0.00003 -0.00226 -0.00224 2.04737 R6 2.04632 -0.00030 -0.00049 -0.00034 -0.00082 2.04549 R7 2.04860 0.00059 0.00031 0.00119 0.00151 2.05010 R8 1.79126 -0.00019 0.00088 -0.00182 -0.00095 1.79032 R9 2.59189 -0.00102 -0.00048 -0.00153 -0.00202 2.58987 R10 2.42506 0.00278 0.00086 0.00207 0.00294 2.42800 R11 2.51145 0.00119 0.00056 0.00116 0.00173 2.51318 R12 2.72431 -0.00133 -0.00151 0.00018 -0.00130 2.72300 R13 2.58363 0.00156 0.00068 0.00196 0.00263 2.58626 R14 2.58588 -0.00105 -0.00001 -0.00183 -0.00184 2.58404 R15 2.02313 -0.00004 -0.00006 -0.00011 -0.00017 2.02296 R16 2.63633 0.00064 -0.00012 -0.00056 -0.00069 2.63564 R17 2.26596 0.00287 0.00127 -0.00023 0.00104 2.26700 R18 2.55012 -0.00055 0.00117 -0.00323 -0.00206 2.54806 R19 1.88400 -0.00117 -0.00027 -0.00080 -0.00107 1.88293 R20 2.63947 0.00052 0.00114 -0.00135 -0.00020 2.63928 R21 2.57225 -0.00045 -0.00086 0.00141 0.00054 2.57279 R22 2.62449 -0.00008 0.00061 -0.00250 -0.00189 2.62261 R23 2.61151 0.00403 0.00122 0.00434 0.00556 2.61707 R24 2.59989 0.00207 0.00090 0.00182 0.00272 2.60261 R25 2.62288 -0.00090 -0.00031 -0.00138 -0.00169 2.62119 R26 2.02940 -0.00025 -0.00011 -0.00025 -0.00035 2.02905 R27 2.62167 -0.00118 -0.00022 -0.00312 -0.00335 2.61832 R28 2.56986 0.00103 0.00154 -0.00195 -0.00042 2.56944 R29 2.60799 0.00237 0.00067 0.00264 0.00330 2.61129 R30 2.03027 -0.00007 -0.00013 0.00019 0.00005 2.03032 R31 2.02940 -0.00017 -0.00010 -0.00012 -0.00022 2.02918 R32 2.68885 -0.00048 -0.00073 0.00010 -0.00063 2.68821 R33 2.88119 -0.00025 0.00022 -0.00071 -0.00049 2.88071 R34 2.04965 0.00012 -0.00028 0.00090 0.00062 2.05027 R35 2.04840 0.00024 0.00026 0.00027 0.00054 2.04894 R36 2.73947 -0.00001 0.00034 -0.00094 -0.00060 2.73887 R37 2.04767 0.00012 0.00023 -0.00025 -0.00002 2.04765 R38 2.04857 0.00019 0.00037 -0.00032 0.00005 2.04862 R39 1.89262 0.00010 0.00043 -0.00073 -0.00030 1.89232 R40 1.89242 0.00016 0.00041 -0.00056 -0.00015 1.89228 A1 1.90342 -0.00192 -0.00119 -0.00870 -0.00988 1.89355 A2 1.94869 0.00034 -0.00169 0.00253 0.00084 1.94953 A3 1.92269 0.00054 0.00178 0.00210 0.00388 1.92657 A4 1.90519 0.00119 -0.00037 0.00266 0.00230 1.90749 A5 1.94192 0.00054 0.00156 0.00139 0.00295 1.94488 A6 1.84172 -0.00060 -0.00008 0.00048 0.00039 1.84211 A7 1.91299 -0.00016 -0.00069 0.00041 -0.00027 1.91273 A8 1.91404 0.00018 0.00158 -0.00045 0.00112 1.91516 A9 1.93240 0.00006 -0.00233 0.00056 -0.00176 1.93064 A10 1.89889 0.00034 0.00063 0.00362 0.00425 1.90314 A11 1.89328 -0.00001 0.00010 0.00090 0.00102 1.89430 A12 1.91181 -0.00041 0.00072 -0.00498 -0.00427 1.90754 A13 1.91238 0.00079 -0.00013 0.00358 0.00345 1.91583 A14 2.10282 0.00043 -0.00037 0.00222 0.00185 2.10467 A15 2.03426 -0.00009 0.00085 -0.00198 -0.00112 2.03314 A16 2.11744 0.00025 -0.00038 0.00134 0.00095 2.11839 A17 2.13132 -0.00016 -0.00050 0.00076 0.00025 2.13158 A18 2.10181 0.00047 -0.00082 0.00205 0.00122 2.10303 A19 2.14771 -0.00126 -0.00128 -0.00314 -0.00442 2.14329 A20 2.03357 0.00079 0.00211 0.00106 0.00318 2.03675 A21 2.09780 -0.00260 0.00054 -0.00477 -0.00421 2.09359 A22 2.05597 0.00255 0.00014 0.00218 0.00234 2.05832 A23 2.12105 0.00009 -0.00007 0.00018 0.00010 2.12115 A24 2.04907 -0.00027 0.00031 -0.00182 -0.00151 2.04756 A25 2.14649 -0.00001 0.00047 0.00287 0.00337 2.14987 A26 2.08752 0.00029 -0.00097 -0.00085 -0.00178 2.08574 A27 2.15366 -0.00063 -0.00027 -0.00128 -0.00156 2.15210 A28 2.09017 0.00031 -0.00068 0.00267 0.00196 2.09213 A29 2.03927 0.00032 0.00096 -0.00128 -0.00032 2.03895 A30 2.06038 -0.00028 -0.00221 0.00573 0.00351 2.06388 A31 2.12090 0.00037 -0.00066 0.00223 0.00158 2.12248 A32 2.08388 -0.00002 0.00085 -0.00146 -0.00062 2.08326 A33 2.07504 -0.00035 -0.00008 -0.00104 -0.00112 2.07393 A34 2.09012 -0.00070 -0.00094 0.00021 -0.00073 2.08939 A35 2.11077 0.00051 0.00115 -0.00208 -0.00094 2.10983 A36 2.08228 0.00019 -0.00021 0.00187 0.00167 2.08395 A37 2.10820 0.00054 0.00096 -0.00015 0.00080 2.10900 A38 2.06744 -0.00046 -0.00079 0.00048 -0.00032 2.06712 A39 2.10754 -0.00007 -0.00017 -0.00032 -0.00048 2.10706 A40 2.08493 -0.00013 0.00039 -0.00168 -0.00128 2.08364 A41 2.07788 -0.00027 -0.00097 0.00024 -0.00074 2.07714 A42 2.12028 0.00040 0.00059 0.00149 0.00207 2.12235 A43 2.10161 -0.00081 -0.00030 -0.00138 -0.00168 2.09993 A44 2.05182 0.00227 0.00500 -0.00709 -0.00210 2.04972 A45 2.12941 -0.00146 -0.00482 0.00827 0.00343 2.13284 A46 2.10242 0.00042 -0.00045 0.00247 0.00200 2.10441 A47 2.08304 0.00028 0.00087 0.00061 0.00146 2.08450 A48 2.09759 -0.00069 -0.00041 -0.00289 -0.00332 2.09427 A49 2.08725 0.00041 0.00066 -0.00075 -0.00009 2.08716 A50 2.07446 0.00025 -0.00087 0.00453 0.00366 2.07812 A51 2.12141 -0.00067 0.00022 -0.00388 -0.00367 2.11774 A52 2.05646 -0.00067 0.00084 -0.00696 -0.00612 2.05034 A53 1.93774 -0.00188 -0.00294 0.00167 -0.00127 1.93648 A54 1.92205 -0.00002 0.00027 -0.00398 -0.00370 1.91835 A55 1.85237 0.00239 0.00442 0.00483 0.00927 1.86164 A56 1.93175 0.00107 0.00045 0.00276 0.00322 1.93497 A57 1.92977 -0.00134 -0.00168 -0.00432 -0.00600 1.92377 A58 1.88799 -0.00015 -0.00036 -0.00104 -0.00139 1.88661 A59 1.99783 -0.00098 -0.00025 -0.00319 -0.00343 1.99439 A60 1.89768 0.00043 -0.00008 0.00098 0.00090 1.89858 A61 1.91064 0.00004 -0.00048 0.00204 0.00156 1.91221 A62 1.89831 0.00016 -0.00010 -0.00018 -0.00028 1.89803 A63 1.88981 0.00056 0.00074 0.00102 0.00177 1.89157 A64 1.86509 -0.00016 0.00020 -0.00055 -0.00036 1.86473 A65 1.95200 -0.00011 -0.00045 0.00101 0.00056 1.95256 A66 1.94846 0.00021 -0.00032 0.00255 0.00223 1.95069 A67 1.87926 0.00008 0.00024 0.00135 0.00158 1.88084 D1 1.03319 -0.00025 0.00569 0.01879 0.02447 1.05765 D2 3.11673 0.00018 0.00700 0.02320 0.03020 -3.13626 D3 -1.05478 -0.00017 0.00742 0.01705 0.02448 -1.03030 D4 3.14001 0.00017 0.00340 0.01793 0.02132 -3.12186 D5 -1.05963 0.00060 0.00471 0.02234 0.02704 -1.03259 D6 1.05205 0.00025 0.00513 0.01620 0.02133 1.07337 D7 -1.10282 -0.00002 0.00337 0.02141 0.02478 -1.07804 D8 0.98073 0.00041 0.00469 0.02581 0.03051 1.01123 D9 3.09240 0.00006 0.00511 0.01967 0.02479 3.11719 D10 -2.69680 -0.00083 0.00105 -0.09630 -0.09525 -2.79205 D11 1.45312 -0.00079 0.00408 -0.09562 -0.09153 1.36159 D12 -0.57241 -0.00109 0.00350 -0.09861 -0.09512 -0.66753 D13 -1.46545 0.00048 -0.01691 0.02320 0.00629 -1.45916 D14 1.53968 0.00080 -0.01099 0.00365 -0.00734 1.53235 D15 0.64034 -0.00091 -0.01969 0.01571 -0.00399 0.63635 D16 -2.63771 -0.00059 -0.01378 -0.00383 -0.01762 -2.65533 D17 2.72894 0.00001 -0.01809 0.01899 0.00090 2.72984 D18 -0.54911 0.00033 -0.01217 -0.00056 -0.01273 -0.56184 D19 0.05612 -0.00011 0.00287 0.00959 0.01246 0.06857 D20 -3.10083 0.00062 -0.00308 0.02441 0.02138 -3.07945 D21 0.00551 0.00006 0.00075 -0.00388 -0.00312 0.00239 D22 -3.12193 -0.00029 0.00032 -0.01414 -0.01384 -3.13577 D23 -0.01223 0.00028 0.00213 0.00363 0.00576 -0.00647 D24 -3.13878 0.00031 0.00137 0.00613 0.00750 -3.13127 D25 -3.13489 0.00021 0.00348 -0.00341 0.00006 -3.13483 D26 0.02175 0.00024 0.00272 -0.00091 0.00181 0.02356 D27 -0.02914 -0.00016 -0.00335 -0.00300 -0.00636 -0.03549 D28 3.09869 0.00018 -0.00293 0.00701 0.00408 3.10276 D29 3.09336 -0.00008 -0.00471 0.00410 -0.00061 3.09275 D30 -0.06200 0.00026 -0.00430 0.01412 0.00983 -0.05217 D31 -3.11042 -0.00021 0.00316 -0.01119 -0.00802 -3.11844 D32 0.05117 -0.00029 0.00457 -0.01859 -0.01402 0.03714 D33 3.07573 0.00020 0.00758 -0.01776 -0.01015 3.06559 D34 0.07579 -0.00031 0.00142 0.00239 0.00382 0.07962 D35 -0.07995 0.00015 0.00827 -0.02014 -0.01185 -0.09180 D36 -3.07989 -0.00036 0.00212 0.00001 0.00211 -3.07777 D37 -3.10073 0.00013 -0.01008 0.01126 0.00120 -3.09953 D38 0.05568 -0.00057 -0.00439 -0.00307 -0.00743 0.04825 D39 -0.09752 0.00023 -0.00405 -0.00896 -0.01300 -0.11053 D40 3.05888 -0.00046 0.00164 -0.02329 -0.02163 3.03725 D41 -0.17325 0.00060 -0.00852 0.04262 0.03409 -0.13916 D42 -3.11067 0.00018 0.00090 0.00642 0.00734 -3.10332 D43 2.98158 0.00027 -0.00892 0.03302 0.02406 3.00565 D44 0.04417 -0.00015 0.00050 -0.00318 -0.00268 0.04149 D45 -0.01802 0.00010 0.00288 -0.00276 0.00012 -0.01791 D46 3.12950 0.00015 0.00395 -0.00361 0.00033 3.12984 D47 -2.95275 -0.00030 0.01289 -0.04026 -0.02740 -2.98015 D48 0.19477 -0.00024 0.01396 -0.04112 -0.02718 0.16760 D49 -0.02222 0.00021 -0.00106 0.01216 0.01110 -0.01113 D50 3.11581 0.00035 0.00014 0.01463 0.01474 3.13055 D51 0.00539 -0.00011 -0.00261 -0.00168 -0.00430 0.00109 D52 -3.13257 -0.00025 -0.00384 -0.00421 -0.00802 -3.14059 D53 3.14114 -0.00016 -0.00365 -0.00086 -0.00452 3.13662 D54 0.00319 -0.00031 -0.00488 -0.00338 -0.00825 -0.00506 D55 -3.12930 0.00006 0.00286 -0.00192 0.00093 -3.12837 D56 -0.01543 -0.00014 -0.00056 -0.00986 -0.01034 -0.02577 D57 0.01820 0.00012 0.00393 -0.00276 0.00115 0.01936 D58 3.13207 -0.00008 0.00052 -0.01070 -0.01012 3.12195 D59 3.13108 -0.00004 0.00052 -0.00012 0.00042 3.13150 D60 0.00475 -0.00013 -0.00004 -0.00379 -0.00383 0.00093 D61 -0.01407 0.00011 0.00171 0.00235 0.00406 -0.01001 D62 -3.14039 0.00002 0.00115 -0.00133 -0.00019 -3.14058 D63 0.00366 0.00029 0.00244 0.00490 0.00732 0.01099 D64 -3.12002 -0.00022 -0.00103 -0.00691 -0.00796 -3.12797 D65 3.12961 0.00038 0.00300 0.00866 0.01166 3.14127 D66 0.00593 -0.00013 -0.00046 -0.00315 -0.00362 0.00231 D67 -0.02845 0.00026 0.00013 0.00993 0.01004 -0.01841 D68 3.10145 0.00016 0.00211 0.00076 0.00283 3.10428 D69 -3.14106 0.00042 0.00340 0.01848 0.02196 -3.11910 D70 -0.01116 0.00032 0.00538 0.00932 0.01475 0.00359 D71 1.65466 0.00074 -0.01024 0.11336 0.10312 1.75779 D72 -1.51513 0.00054 -0.01358 0.10512 0.09154 -1.42359 D73 0.01743 -0.00045 -0.00335 -0.01095 -0.01429 0.00314 D74 -3.11215 -0.00036 -0.00539 -0.00159 -0.00697 -3.11911 D75 3.14096 0.00007 0.00014 0.00099 0.00112 -3.14110 D76 0.01138 0.00017 -0.00190 0.01036 0.00845 0.01983 D77 1.90381 0.00006 0.00114 -0.05741 -0.05628 1.84753 D78 -0.24195 -0.00000 0.00237 -0.05930 -0.05694 -0.29889 D79 -2.28153 -0.00115 0.00013 -0.05873 -0.05857 -2.34010 D80 3.06196 0.00045 0.00052 -0.00059 -0.00007 3.06189 D81 0.93555 0.00058 0.00088 0.00109 0.00196 0.93751 D82 -1.09612 0.00052 0.00095 0.00006 0.00101 -1.09511 D83 -1.08107 -0.00014 -0.00084 -0.00259 -0.00343 -1.08449 D84 3.07571 0.00000 -0.00048 -0.00091 -0.00140 3.07431 D85 1.04404 -0.00007 -0.00041 -0.00194 -0.00235 1.04169 D86 1.01071 -0.00050 -0.00208 -0.00490 -0.00698 1.00373 D87 -1.11570 -0.00036 -0.00173 -0.00323 -0.00495 -1.12065 D88 3.13582 -0.00043 -0.00165 -0.00425 -0.00590 3.12992 D89 1.03836 0.00004 -0.00062 0.00513 0.00451 1.04287 D90 -1.06863 -0.00013 -0.00039 0.00090 0.00050 -1.06813 D91 -3.11876 0.00005 -0.00096 0.00409 0.00313 -3.11563 D92 1.05743 -0.00013 -0.00074 -0.00014 -0.00088 1.05655 D93 -1.09810 0.00024 -0.00038 0.00389 0.00351 -1.09460 D94 3.07808 0.00006 -0.00016 -0.00034 -0.00050 3.07758 Item Value Threshold Converged? Maximum Force 0.004026 0.000450 NO RMS Force 0.000772 0.000300 NO Maximum Displacement 0.401273 0.001800 NO RMS Displacement 0.075353 0.001200 NO Predicted change in Energy=-4.297527D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 7.012713 -5.494113 2.323659 2 6 0 7.050136 -5.868935 3.790517 3 8 0 6.705177 -6.631701 1.585464 4 7 0 5.438243 -2.159583 1.974681 5 6 0 3.766742 -3.860648 1.704728 6 6 0 4.697043 -4.797639 1.863666 7 7 0 6.006107 -4.450717 2.052939 8 6 0 6.396466 -3.117746 2.179625 9 1 0 7.955584 -5.071157 2.020381 10 1 0 7.812573 -6.621122 3.953925 11 1 0 7.283057 -4.994986 4.385170 12 1 0 6.093988 -6.272816 4.106111 13 1 0 6.971855 -6.510807 0.684450 14 6 0 4.217409 -2.492820 1.752562 15 8 0 7.535858 -2.859106 2.451717 16 7 0 3.287664 -1.538310 1.546158 17 1 0 4.476030 -5.844736 1.836835 18 8 0 2.450346 -4.187327 1.521933 19 1 0 3.547914 -0.587367 1.690377 20 6 0 1.942742 -1.857478 1.346332 21 6 0 1.545317 -3.187149 1.337143 22 6 0 0.224821 -3.525560 1.140757 23 6 0 0.998048 -0.864144 1.149424 24 6 0 -0.715743 -2.521794 0.962524 25 1 0 -0.052303 -4.562907 1.139791 26 6 0 -0.335546 -1.193304 0.967902 27 8 0 1.427130 0.425445 1.189536 28 1 0 -1.748000 -2.784457 0.821852 29 1 0 -1.056112 -0.405734 0.851498 30 6 0 1.633461 1.087427 -0.052572 31 6 0 0.522066 2.094691 -0.324654 32 1 0 1.698862 0.358419 -0.853450 33 1 0 2.589149 1.594340 0.020254 34 7 0 0.715585 2.886020 -1.523384 35 1 0 0.441297 2.762904 0.524517 36 1 0 -0.426070 1.575581 -0.407125 37 1 0 0.772525 2.313669 -2.343089 38 1 0 1.551863 3.434666 -1.475153 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514452 0.000000 3 O 1.390546 2.358615 0.000000 4 N 3.704029 4.433367 4.664382 0.000000 5 C 3.686138 4.377717 4.040714 2.400086 0.000000 6 C 2.461503 3.224511 2.733822 2.742452 1.329915 7 N 1.474863 2.473967 2.337504 2.361755 2.341834 8 C 2.459192 3.254427 3.577179 1.370500 2.773604 9 H 1.076975 2.142350 2.046453 3.849202 4.371655 10 H 2.137216 1.083420 2.614583 5.427723 5.389606 11 H 2.138234 1.082429 3.294107 4.153710 4.564643 12 H 2.151179 1.084868 2.618399 4.678855 4.123260 13 H 1.929337 3.172661 0.947396 4.790597 4.282180 14 C 4.140970 4.855486 4.831899 1.284842 1.440952 15 O 2.689487 3.329772 3.958902 2.262053 3.970808 16 N 5.488978 6.160166 6.133806 2.279167 2.376534 17 H 2.606664 3.231637 2.377309 3.811195 2.111196 18 O 4.813071 5.397439 4.907402 3.639266 1.368588 19 H 6.040037 6.676160 6.820066 2.475084 3.280619 20 C 6.315449 6.939113 6.747680 3.564354 2.732785 21 C 6.015623 6.596518 6.208926 4.076422 2.350202 22 C 7.165887 7.687493 7.200062 5.453539 3.602159 23 C 7.680601 8.285594 8.125649 4.698355 4.117410 24 C 8.391448 8.916825 8.505848 6.247175 4.736672 25 H 7.223790 7.692639 7.081107 6.051372 3.923955 26 C 8.621598 9.185693 8.917922 5.940028 4.948373 27 O 8.217429 8.831902 8.821443 4.836098 4.910173 28 H 9.292350 9.784384 9.318831 7.304900 5.687709 29 H 9.652192 10.207627 9.976923 6.820130 5.993693 30 C 8.826069 9.617726 9.380320 5.397147 5.667666 31 C 10.331118 11.089168 10.864131 6.895983 7.079009 32 H 8.519576 9.433053 8.937186 5.321807 5.349853 33 H 8.667165 9.477117 9.330559 5.101868 5.829328 34 N 11.166028 12.042147 11.667355 7.745842 8.077610 35 H 10.705081 11.351306 11.341095 7.162634 7.504860 36 H 10.619475 11.354940 11.053713 7.349464 7.182769 37 H 11.030863 11.999354 11.430203 7.773162 7.966953 38 H 11.134404 12.021450 11.715621 7.635504 8.260686 6 7 8 9 10 6 C 0.000000 7 N 1.367416 0.000000 8 C 2.410375 1.394719 0.000000 9 H 3.273754 2.046086 2.504400 0.000000 10 H 4.171426 3.404075 4.174583 2.482224 0.000000 11 H 3.617236 2.714062 3.028944 2.459740 1.763711 12 H 3.025915 2.746504 3.709084 3.042991 1.760117 13 H 3.082250 2.655072 3.752264 2.196595 3.377639 14 C 2.356816 2.668899 2.306773 4.549011 5.900345 15 O 3.487490 2.243298 1.199643 2.292464 4.060291 16 N 3.565163 4.016077 3.544086 5.873276 7.218526 17 H 1.070504 2.081135 3.352917 3.569231 4.027079 18 O 2.353065 3.604827 4.141066 5.597969 6.371140 19 H 4.367714 4.593435 3.841411 6.296097 7.727689 20 C 4.061817 4.871870 4.703011 6.851011 7.996672 21 C 3.578308 4.691227 4.924250 6.716236 7.610402 22 C 4.705481 5.925475 6.271743 7.932674 8.664317 23 C 5.446567 6.225793 5.939945 8.177092 9.351244 24 C 5.940520 7.077642 7.240166 9.100013 9.923968 25 H 4.809926 6.127867 6.690020 8.072176 8.603015 26 C 6.254644 7.211422 7.105753 9.213484 10.235691 27 O 6.198983 6.744586 6.182942 8.574593 9.903021 28 H 6.832047 8.026093 8.263592 10.041166 10.767286 29 H 7.308359 8.226803 8.041135 10.214849 11.265420 30 C 6.905904 7.363711 6.734419 9.066120 10.660918 31 C 8.350053 8.863973 8.243148 10.588001 12.141792 32 H 6.554140 7.080060 6.584129 8.768454 10.449991 33 H 6.978451 7.235338 6.431353 8.787945 10.500082 34 N 9.293155 9.726634 9.057036 11.326629 13.067283 35 H 8.778754 9.237939 8.531440 10.957858 12.415977 36 H 8.486502 9.151015 8.675574 10.969232 12.412894 37 H 9.147094 9.616254 9.032382 11.188023 13.001736 38 H 9.423944 9.719412 8.930940 11.206044 13.030358 11 12 13 14 15 11 H 0.000000 12 H 1.767657 0.000000 13 H 4.011221 3.540488 0.000000 14 C 4.752858 4.832092 4.987189 0.000000 15 O 2.892081 4.058254 4.095883 3.411024 0.000000 16 N 5.997646 6.069956 6.248323 1.348376 4.540009 17 H 3.885291 2.819691 2.828566 3.362934 4.319099 18 O 5.674993 4.929845 5.152086 2.459076 5.337706 19 H 6.374976 6.681512 6.915376 2.020605 4.652326 20 C 6.899091 6.659162 6.883571 2.396413 5.788617 21 C 6.743916 6.154587 6.396877 2.791907 6.102169 22 C 7.905955 7.126560 7.392049 4.169127 7.457482 23 C 8.187505 7.997771 8.233309 3.657957 6.958361 24 C 9.044998 8.385985 8.665375 4.996097 8.391686 25 H 8.032851 7.035605 7.303455 4.784474 7.886968 26 C 9.174618 8.774321 9.041808 4.799358 8.181418 27 O 8.595640 8.669064 8.894419 4.076632 7.049675 28 H 9.957091 9.189765 9.483694 6.044616 9.426136 29 H 10.153316 9.805054 10.087026 5.742637 9.077537 30 C 9.413142 9.558458 9.315300 4.770059 7.528935 31 C 10.870003 10.986044 10.801512 6.246250 9.024500 32 H 9.342662 9.374842 8.795219 4.611285 7.439564 33 H 9.192631 9.532589 9.238110 4.728319 7.086262 34 N 11.838621 12.020928 11.502861 7.206006 9.763402 35 H 11.040796 11.243886 11.343522 6.587090 9.254939 36 H 11.205761 11.156962 11.014105 6.540492 9.551529 37 H 11.877412 11.984902 11.201297 7.193325 9.771920 38 H 11.757933 12.083733 11.530509 7.256609 9.531005 16 17 18 19 20 16 N 0.000000 17 H 4.476831 0.000000 18 O 2.778305 2.636203 0.000000 19 H 0.996404 5.340673 3.767326 0.000000 20 C 1.396645 4.749355 2.390960 2.075603 0.000000 21 C 2.407931 3.987674 1.361462 3.300611 1.387824 22 C 3.673489 4.892431 2.352911 4.469676 2.403333 23 C 2.419554 6.113525 3.645747 2.621269 1.384894 24 C 4.163549 6.225823 3.620919 4.738200 2.766977 25 H 4.524235 4.757600 2.559364 5.391626 3.367819 26 C 3.685249 6.748491 4.127022 3.996296 2.403108 27 O 2.728571 7.002140 4.736573 2.402988 2.345672 28 H 5.237883 7.009569 4.481547 5.798986 3.841346 29 H 4.542431 7.820373 5.200497 4.683350 3.368315 30 C 3.490962 7.726897 5.565015 3.083494 3.274913 31 C 4.934284 9.129094 6.825825 4.517691 4.519973 32 H 3.446737 7.309544 5.183722 3.283985 3.131888 33 H 3.553843 7.886706 5.975112 2.910048 3.753848 34 N 5.967610 10.082565 7.894022 5.514958 5.678200 35 H 5.257946 9.596496 7.303206 4.715359 4.927236 36 H 5.225271 9.172080 6.723551 4.987023 4.524575 37 H 6.024110 9.886723 7.747026 5.691013 5.690317 38 H 6.072216 10.277515 8.239209 5.493773 6.010021 21 22 23 24 25 21 C 0.000000 22 C 1.377243 0.000000 23 C 2.393970 2.771478 0.000000 24 C 2.386509 1.387074 2.391613 0.000000 25 H 2.117557 1.073726 3.845020 2.153537 0.000000 26 C 2.765755 2.404851 1.385557 1.381834 3.385853 27 O 3.617539 4.130178 1.359691 3.650980 5.203350 28 H 3.357621 2.131422 3.366851 1.074400 2.477773 29 H 3.839212 3.384934 2.125671 2.146133 4.286354 30 C 4.495673 4.968697 2.378481 4.424438 6.015796 31 C 5.630847 5.815755 3.339786 4.949841 6.840914 32 H 4.170531 4.608140 2.448939 4.174171 5.590978 33 H 5.068176 5.749691 3.138593 5.362158 6.792814 34 N 6.764203 6.960377 4.613829 6.121510 7.947871 35 H 6.105928 6.322294 3.722360 5.427580 7.368156 36 H 5.441730 5.370404 3.225402 4.329934 6.341426 37 H 6.663356 6.821566 4.727262 6.043486 7.752296 38 H 7.194267 7.553064 5.067039 6.823761 8.565772 26 27 28 29 30 26 C 0.000000 27 O 2.403434 0.000000 28 H 2.132633 4.529913 0.000000 29 H 1.073793 2.640383 2.477480 0.000000 30 C 3.181209 1.422542 5.214439 3.206350 0.000000 31 C 3.635534 2.428641 5.502159 3.182155 1.524404 32 H 3.140698 2.062068 4.956325 3.328763 1.084958 33 H 4.150040 2.020847 6.215085 4.240188 1.084253 34 N 4.894105 3.731040 6.612389 4.428840 2.498144 35 H 4.056064 2.622563 5.971151 3.519861 2.135770 36 H 3.092833 2.703052 4.718878 2.430370 2.146082 37 H 4.948671 4.058736 6.508516 4.576511 2.737033 38 H 5.563177 4.021385 7.405594 5.192641 2.745893 31 32 33 34 35 31 C 0.000000 32 H 2.163125 0.000000 33 H 2.154564 1.755981 0.000000 34 N 1.449346 2.793637 2.749818 0.000000 35 H 1.083571 3.043322 2.496616 2.069853 0.000000 36 H 1.084084 2.489181 3.045415 2.065589 1.740696 37 H 2.045668 2.626809 3.066423 1.001371 2.921419 38 H 2.044422 3.141881 2.588244 1.001350 2.383968 36 37 38 36 H 0.000000 37 H 2.393608 0.000000 38 H 2.917036 1.617812 0.000000 Stoichiometry C14H16N4O4 Framework group C1[X(C14H16N4O4)] Deg. of freedom 108 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.850302 -0.354916 0.370551 2 6 0 5.529231 0.020717 -0.930034 3 8 0 5.188587 0.589512 1.333482 4 7 0 1.445508 -1.611504 -0.369851 5 6 0 1.338792 0.736682 0.114965 6 6 0 2.651435 0.750608 0.328149 7 7 0 3.383173 -0.400079 0.226633 8 6 0 2.804291 -1.598110 -0.191526 9 1 0 5.141334 -1.346788 0.672817 10 1 0 6.603704 0.024258 -0.791130 11 1 0 5.274606 -0.699856 -1.696579 12 1 0 5.219697 1.009782 -1.250783 13 1 0 5.045515 0.230591 2.198505 14 6 0 0.756968 -0.535912 -0.229023 15 8 0 3.499517 -2.559096 -0.371280 16 7 0 -0.579996 -0.567021 -0.401299 17 1 0 3.185711 1.638071 0.598220 18 8 0 0.590299 1.878984 0.204052 19 1 0 -0.990816 -1.403688 -0.753488 20 6 0 -1.357996 0.588570 -0.301584 21 6 0 -0.753854 1.800453 0.002399 22 6 0 -1.501149 2.952584 0.107014 23 6 0 -2.728515 0.541728 -0.495011 24 6 0 -2.870581 2.897287 -0.106462 25 1 0 -1.005228 3.875347 0.342511 26 6 0 -3.486964 1.698049 -0.408729 27 8 0 -3.275518 -0.661513 -0.814009 28 1 0 -3.452466 3.797834 -0.037461 29 1 0 -4.542879 1.644579 -0.596387 30 6 0 -3.913784 -1.389353 0.228339 31 6 0 -5.430138 -1.335236 0.081539 32 1 0 -3.604833 -1.000880 1.193104 33 1 0 -3.566000 -2.413368 0.150588 34 7 0 -6.151252 -2.140533 1.046990 35 1 0 -5.696102 -1.665652 -0.915564 36 1 0 -5.767230 -0.308931 0.172678 37 1 0 -5.957391 -1.857643 1.987806 38 1 0 -5.920960 -3.111701 0.966372 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6111867 0.1338893 0.1149588 Standard basis: 6-31G(d) (6D, 7F) There are 362 symmetry adapted cartesian basis functions of A symmetry. There are 362 symmetry adapted basis functions of A symmetry. 362 basis functions, 680 primitive gaussians, 362 cartesian basis functions 80 alpha electrons 80 beta electrons nuclear repulsion energy 1795.9789477217 Hartrees. NAtoms= 38 NActive= 38 NUniq= 38 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 362 RedAO= T EigKep= 2.94D-04 NBF= 362 NBsUse= 362 1.00D-06 EigRej= -1.00D+00 NBFU= 362 Initial guess from the checkpoint file: "gau.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999966 0.007999 0.001101 0.001745 Ang= 0.95 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1056.70402464 A.U. after 13 cycles NFock= 13 Conv=0.65D-08 -V/T= 2.0014 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001432883 0.000176098 -0.001620344 2 6 0.000307951 -0.000055998 0.000345443 3 8 0.000981966 -0.001370403 0.001035416 4 7 0.001865258 0.000116748 0.000127012 5 6 0.000882195 0.000819819 0.000482888 6 6 0.001089724 -0.000484902 0.000117325 7 7 0.000595817 0.000255331 0.001618468 8 6 -0.002540957 0.000764814 -0.001140681 9 1 -0.000092456 -0.000200852 0.000438232 10 1 -0.000068455 -0.000113637 0.000075046 11 1 -0.000143195 -0.000066399 0.000100813 12 1 -0.000035030 -0.000152433 -0.000116376 13 1 -0.000405067 0.000357418 -0.001000520 14 6 -0.002144970 -0.000572325 -0.000359187 15 8 0.001552206 0.000949133 0.000326964 16 7 0.000652553 0.000184474 0.001152895 17 1 -0.000510329 0.000072254 -0.000165231 18 8 -0.001157625 0.000042014 -0.000977273 19 1 0.000198580 -0.000592472 -0.000564655 20 6 0.000263580 -0.001237816 -0.000374444 21 6 0.002333938 0.000266704 0.000657522 22 6 -0.002221601 0.000224763 -0.000202192 23 6 -0.001243907 0.000328645 0.001127392 24 6 0.000002518 -0.002404674 -0.000356792 25 1 0.000167374 0.000085238 0.000082121 26 6 0.000776589 0.001409510 0.000278934 27 8 0.000639711 0.000897204 -0.001576403 28 1 0.000008294 0.000246593 0.000029329 29 1 -0.000119391 -0.000646479 0.000074602 30 6 -0.000287266 -0.000589349 0.000831139 31 6 0.000005442 0.000422512 -0.000043476 32 1 0.000267833 0.000084101 0.000031533 33 1 -0.000318686 0.000419900 -0.000151069 34 7 0.000054012 0.000096365 -0.000212179 35 1 0.000008488 0.000025165 0.000149266 36 1 0.000105024 0.000257474 -0.000185260 37 1 -0.000103969 -0.000117142 -0.000133325 38 1 0.000066734 0.000102603 0.000097068 ------------------------------------------------------------------- Cartesian Forces: Max 0.002540957 RMS 0.000797196 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002192889 RMS 0.000462811 Search for a local minimum. Step number 22 out of a maximum of 211 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 20 21 22 DE= -4.76D-04 DEPred=-4.30D-04 R= 1.11D+00 TightC=F SS= 1.41D+00 RLast= 2.65D-01 DXNew= 4.1692D+00 7.9620D-01 Trust test= 1.11D+00 RLast= 2.65D-01 DXMaxT set to 2.48D+00 ITU= 1 1 1 1 1 1 1 1 -1 0 1 1 1 1 0 1 1 1 1 0 ITU= 1 0 Eigenvalues --- 0.00279 0.00309 0.00322 0.00448 0.00572 Eigenvalues --- 0.00862 0.01083 0.01265 0.01393 0.01480 Eigenvalues --- 0.01538 0.01755 0.01852 0.01913 0.01966 Eigenvalues --- 0.02074 0.02100 0.02154 0.02181 0.02340 Eigenvalues --- 0.02350 0.02498 0.02607 0.02710 0.03669 Eigenvalues --- 0.03885 0.04073 0.05097 0.05248 0.05389 Eigenvalues --- 0.05601 0.05651 0.05771 0.06343 0.08201 Eigenvalues --- 0.08662 0.09718 0.11838 0.13099 0.14677 Eigenvalues --- 0.15539 0.15572 0.15773 0.15846 0.15969 Eigenvalues --- 0.16000 0.16005 0.16034 0.16041 0.16402 Eigenvalues --- 0.16810 0.18255 0.21093 0.21441 0.22055 Eigenvalues --- 0.22672 0.23183 0.23427 0.23629 0.24334 Eigenvalues --- 0.24801 0.24921 0.25010 0.25174 0.25488 Eigenvalues --- 0.26649 0.28289 0.28958 0.29479 0.30937 Eigenvalues --- 0.33518 0.33579 0.33677 0.33704 0.33786 Eigenvalues --- 0.33834 0.34168 0.35064 0.35323 0.35860 Eigenvalues --- 0.36233 0.36891 0.37364 0.37589 0.38501 Eigenvalues --- 0.38719 0.38948 0.39057 0.39277 0.41060 Eigenvalues --- 0.42427 0.42787 0.42907 0.43373 0.44039 Eigenvalues --- 0.45370 0.46598 0.47207 0.49294 0.50785 Eigenvalues --- 0.54516 0.56534 0.57359 0.57563 0.58168 Eigenvalues --- 0.69563 0.70751 0.88396 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 22 21 RFO step: Lambda=-4.17521753D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.38180 -0.38180 Iteration 1 RMS(Cart)= 0.03098647 RMS(Int)= 0.00057690 Iteration 2 RMS(Cart)= 0.00072330 RMS(Int)= 0.00007667 Iteration 3 RMS(Cart)= 0.00000083 RMS(Int)= 0.00007666 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86190 0.00049 -0.00022 -0.00035 -0.00057 2.86133 R2 2.62775 0.00068 -0.00118 0.00052 -0.00066 2.62709 R3 2.78709 0.00027 0.00032 -0.00141 -0.00109 2.78600 R4 2.03519 -0.00028 0.00058 -0.00138 -0.00080 2.03438 R5 2.04737 0.00004 -0.00085 -0.00012 -0.00098 2.04639 R6 2.04549 -0.00003 -0.00031 0.00081 0.00049 2.04599 R7 2.05010 0.00005 0.00058 0.00008 0.00065 2.05076 R8 1.79032 0.00088 -0.00036 0.00089 0.00053 1.79085 R9 2.58987 -0.00075 -0.00077 -0.00156 -0.00233 2.58754 R10 2.42800 0.00106 0.00112 0.00114 0.00226 2.43026 R11 2.51318 0.00017 0.00066 -0.00060 0.00006 2.51324 R12 2.72300 -0.00073 -0.00050 -0.00051 -0.00102 2.72199 R13 2.58626 0.00050 0.00100 -0.00011 0.00081 2.58707 R14 2.58404 -0.00031 -0.00070 -0.00038 -0.00108 2.58296 R15 2.02296 0.00004 -0.00007 0.00026 0.00019 2.02315 R16 2.63564 0.00133 -0.00026 0.00320 0.00293 2.63856 R17 2.26700 0.00175 0.00040 0.00040 0.00079 2.26779 R18 2.54806 -0.00060 -0.00079 -0.00415 -0.00486 2.54320 R19 1.88293 -0.00060 -0.00041 -0.00113 -0.00154 1.88139 R20 2.63928 0.00037 -0.00008 -0.00013 -0.00012 2.63916 R21 2.57279 -0.00073 0.00021 0.00018 0.00031 2.57310 R22 2.62261 -0.00002 -0.00072 -0.00163 -0.00233 2.62027 R23 2.61707 0.00162 0.00212 0.00237 0.00451 2.62158 R24 2.60261 0.00139 0.00104 0.00145 0.00248 2.60509 R25 2.62119 -0.00114 -0.00065 -0.00289 -0.00355 2.61764 R26 2.02905 -0.00013 -0.00014 -0.00028 -0.00041 2.02864 R27 2.61832 0.00021 -0.00128 -0.00046 -0.00174 2.61658 R28 2.56944 0.00162 -0.00016 -0.00020 -0.00036 2.56909 R29 2.61129 0.00145 0.00126 0.00146 0.00271 2.61400 R30 2.03032 -0.00007 0.00002 0.00002 0.00004 2.03036 R31 2.02918 -0.00040 -0.00008 -0.00101 -0.00109 2.02809 R32 2.68821 -0.00004 -0.00024 -0.00118 -0.00142 2.68680 R33 2.88071 0.00048 -0.00019 0.00086 0.00067 2.88138 R34 2.05027 -0.00006 0.00024 0.00042 0.00065 2.05093 R35 2.04894 -0.00009 0.00020 -0.00013 0.00008 2.04902 R36 2.73887 0.00025 -0.00023 -0.00035 -0.00058 2.73829 R37 2.04765 0.00013 -0.00001 0.00018 0.00018 2.04783 R38 2.04862 -0.00020 0.00002 -0.00118 -0.00116 2.04747 R39 1.89232 0.00017 -0.00011 -0.00022 -0.00033 1.89199 R40 1.89228 0.00012 -0.00006 -0.00032 -0.00037 1.89190 A1 1.89355 -0.00074 -0.00377 -0.00476 -0.00853 1.88501 A2 1.94953 0.00008 0.00032 0.00193 0.00226 1.95179 A3 1.92657 0.00011 0.00148 -0.00308 -0.00161 1.92496 A4 1.90749 0.00081 0.00088 0.00575 0.00663 1.91412 A5 1.94488 0.00003 0.00113 -0.00002 0.00108 1.94596 A6 1.84211 -0.00025 0.00015 0.00049 0.00063 1.84275 A7 1.91273 0.00013 -0.00010 0.00131 0.00121 1.91394 A8 1.91516 0.00023 0.00043 0.00110 0.00152 1.91668 A9 1.93064 -0.00024 -0.00067 -0.00040 -0.00108 1.92956 A10 1.90314 -0.00005 0.00162 0.00038 0.00199 1.90514 A11 1.89430 -0.00007 0.00039 -0.00096 -0.00057 1.89373 A12 1.90754 -0.00001 -0.00163 -0.00144 -0.00307 1.90447 A13 1.91583 0.00006 0.00132 -0.00097 0.00035 1.91618 A14 2.10467 -0.00009 0.00070 0.00048 0.00120 2.10587 A15 2.03314 0.00038 -0.00043 0.00019 -0.00023 2.03291 A16 2.11839 -0.00019 0.00036 0.00073 0.00107 2.11946 A17 2.13158 -0.00019 0.00010 -0.00080 -0.00077 2.13081 A18 2.10303 0.00011 0.00047 0.00091 0.00138 2.10441 A19 2.14329 -0.00059 -0.00169 -0.00273 -0.00443 2.13886 A20 2.03675 0.00049 0.00121 0.00172 0.00292 2.03967 A21 2.09359 -0.00120 -0.00161 -0.00532 -0.00697 2.08663 A22 2.05832 0.00172 0.00089 0.00838 0.00924 2.06756 A23 2.12115 -0.00047 0.00004 -0.00048 -0.00048 2.12066 A24 2.04756 0.00026 -0.00058 0.00018 -0.00041 2.04715 A25 2.14987 -0.00079 0.00129 -0.00287 -0.00160 2.14827 A26 2.08574 0.00053 -0.00068 0.00273 0.00203 2.08776 A27 2.15210 -0.00017 -0.00060 0.00006 -0.00059 2.15150 A28 2.09213 -0.00022 0.00075 -0.00011 0.00056 2.09269 A29 2.03895 0.00039 -0.00012 0.00004 0.00004 2.03899 A30 2.06388 -0.00021 0.00134 0.00035 0.00101 2.06489 A31 2.12248 -0.00003 0.00060 0.00280 0.00307 2.12555 A32 2.08326 0.00028 -0.00024 0.00447 0.00356 2.08681 A33 2.07393 -0.00014 -0.00043 0.00017 -0.00040 2.07353 A34 2.08939 -0.00044 -0.00028 -0.00241 -0.00255 2.08684 A35 2.10983 0.00035 -0.00036 0.00203 0.00157 2.11140 A36 2.08395 0.00009 0.00064 0.00040 0.00099 2.08494 A37 2.10900 0.00041 0.00031 0.00092 0.00121 2.11021 A38 2.06712 -0.00058 -0.00012 -0.00257 -0.00271 2.06442 A39 2.10706 0.00017 -0.00018 0.00165 0.00149 2.10855 A40 2.08364 0.00001 -0.00049 -0.00135 -0.00184 2.08180 A41 2.07714 -0.00016 -0.00028 -0.00014 -0.00043 2.07671 A42 2.12235 0.00015 0.00079 0.00151 0.00230 2.12465 A43 2.09993 -0.00074 -0.00064 -0.00293 -0.00357 2.09637 A44 2.04972 0.00040 -0.00080 0.00290 0.00206 2.05178 A45 2.13284 0.00035 0.00131 0.00052 0.00179 2.13464 A46 2.10441 -0.00002 0.00076 0.00005 0.00079 2.10520 A47 2.08450 0.00025 0.00056 0.00156 0.00210 2.08660 A48 2.09427 -0.00023 -0.00127 -0.00161 -0.00289 2.09138 A49 2.08716 0.00050 -0.00003 0.00220 0.00217 2.08934 A50 2.07812 0.00028 0.00140 0.00218 0.00357 2.08169 A51 2.11774 -0.00078 -0.00140 -0.00434 -0.00575 2.11199 A52 2.05034 0.00219 -0.00234 0.01299 0.01066 2.06099 A53 1.93648 0.00105 -0.00048 0.00292 0.00243 1.93890 A54 1.91835 -0.00032 -0.00141 0.00282 0.00139 1.91975 A55 1.86164 -0.00009 0.00354 0.00148 0.00502 1.86666 A56 1.93497 0.00013 0.00123 0.00274 0.00395 1.93892 A57 1.92377 -0.00096 -0.00229 -0.00931 -0.01160 1.91217 A58 1.88661 0.00015 -0.00053 -0.00083 -0.00136 1.88524 A59 1.99439 -0.00009 -0.00131 -0.00139 -0.00270 1.99169 A60 1.89858 -0.00007 0.00034 0.00018 0.00053 1.89911 A61 1.91221 0.00024 0.00060 0.00180 0.00239 1.91460 A62 1.89803 0.00009 -0.00011 0.00073 0.00063 1.89865 A63 1.89157 -0.00016 0.00067 -0.00130 -0.00062 1.89095 A64 1.86473 -0.00001 -0.00014 0.00005 -0.00008 1.86465 A65 1.95256 -0.00001 0.00021 0.00105 0.00126 1.95382 A66 1.95069 -0.00007 0.00085 0.00092 0.00177 1.95246 A67 1.88084 0.00009 0.00060 0.00134 0.00194 1.88279 D1 1.05765 -0.00038 0.00934 -0.00931 0.00003 1.05769 D2 -3.13626 -0.00022 0.01153 -0.00736 0.00417 -3.13209 D3 -1.03030 -0.00023 0.00935 -0.00871 0.00065 -1.02966 D4 -3.12186 0.00019 0.00814 -0.00409 0.00404 -3.11781 D5 -1.03259 0.00035 0.01033 -0.00214 0.00818 -1.02440 D6 1.07337 0.00034 0.00814 -0.00348 0.00466 1.07803 D7 -1.07804 -0.00001 0.00946 -0.00424 0.00521 -1.07282 D8 1.01123 0.00016 0.01165 -0.00229 0.00935 1.02059 D9 3.11719 0.00015 0.00946 -0.00364 0.00582 3.12302 D10 -2.79205 -0.00024 -0.03637 -0.05780 -0.09417 -2.88621 D11 1.36159 -0.00038 -0.03495 -0.06073 -0.09566 1.26593 D12 -0.66753 -0.00058 -0.03631 -0.06483 -0.10115 -0.76868 D13 -1.45916 0.00014 0.00240 0.03849 0.04089 -1.41827 D14 1.53235 0.00046 -0.00280 0.05748 0.05468 1.58702 D15 0.63635 -0.00020 -0.00153 0.03759 0.03606 0.67240 D16 -2.65533 0.00012 -0.00673 0.05657 0.04985 -2.60548 D17 2.72984 0.00012 0.00034 0.04085 0.04119 2.77103 D18 -0.56184 0.00044 -0.00486 0.05983 0.05498 -0.50685 D19 0.06857 0.00004 0.00476 -0.00739 -0.00263 0.06594 D20 -3.07945 -0.00003 0.00816 -0.00052 0.00762 -3.07183 D21 0.00239 -0.00011 -0.00119 -0.00480 -0.00599 -0.00360 D22 -3.13577 0.00000 -0.00528 -0.00180 -0.00709 3.14032 D23 -0.00647 0.00006 0.00220 -0.00236 -0.00017 -0.00664 D24 -3.13127 0.00015 0.00286 0.00485 0.00768 -3.12359 D25 -3.13483 -0.00010 0.00002 -0.01284 -0.01282 3.13554 D26 0.02356 -0.00000 0.00069 -0.00563 -0.00497 0.01859 D27 -0.03549 0.00005 -0.00243 0.00991 0.00749 -0.02801 D28 3.10276 -0.00006 0.00156 0.00700 0.00856 3.11133 D29 3.09275 0.00020 -0.00023 0.02049 0.02024 3.11299 D30 -0.05217 0.00010 0.00375 0.01758 0.02132 -0.03086 D31 -3.11844 -0.00003 -0.00306 -0.00853 -0.01159 -3.13003 D32 0.03714 -0.00020 -0.00535 -0.01962 -0.02496 0.01219 D33 3.06559 0.00036 -0.00387 0.01064 0.00672 3.07231 D34 0.07962 -0.00016 0.00146 -0.00980 -0.00833 0.07129 D35 -0.09180 0.00026 -0.00453 0.00382 -0.00076 -0.09257 D36 -3.07777 -0.00026 0.00081 -0.01662 -0.01582 -3.09359 D37 -3.09953 -0.00017 0.00046 -0.00402 -0.00361 -3.10314 D38 0.04825 -0.00009 -0.00284 -0.01060 -0.01348 0.03477 D39 -0.11053 0.00010 -0.00496 0.01486 0.00990 -0.10063 D40 3.03725 0.00017 -0.00826 0.00828 0.00003 3.03728 D41 -0.13916 0.00017 0.01302 0.03701 0.05002 -0.08914 D42 -3.10332 -0.00010 0.00280 -0.01280 -0.01000 -3.11332 D43 3.00565 0.00027 0.00919 0.03982 0.04898 3.05463 D44 0.04149 0.00000 -0.00102 -0.01000 -0.01104 0.03045 D45 -0.01791 0.00002 0.00004 0.00522 0.00528 -0.01263 D46 3.12984 0.00000 0.00013 0.00130 0.00144 3.13128 D47 -2.98015 -0.00021 -0.01046 -0.04472 -0.05523 -3.03538 D48 0.16760 -0.00023 -0.01038 -0.04864 -0.05906 0.10853 D49 -0.01113 0.00020 0.00424 0.01409 0.01833 0.00721 D50 3.13055 0.00011 0.00563 0.00809 0.01372 -3.13891 D51 0.00109 -0.00011 -0.00164 -0.00701 -0.00866 -0.00757 D52 -3.14059 -0.00002 -0.00306 -0.00088 -0.00393 3.13866 D53 3.13662 -0.00009 -0.00173 -0.00314 -0.00488 3.13174 D54 -0.00506 0.00000 -0.00315 0.00299 -0.00015 -0.00521 D55 -3.12837 0.00003 0.00035 0.00218 0.00253 -3.12584 D56 -0.02577 0.00020 -0.00395 0.01581 0.01186 -0.01391 D57 0.01936 0.00001 0.00044 -0.00173 -0.00128 0.01807 D58 3.12195 0.00018 -0.00386 0.01191 0.00804 3.13000 D59 3.13150 0.00011 0.00016 0.00598 0.00615 3.13765 D60 0.00093 0.00009 -0.00146 0.00387 0.00241 0.00334 D61 -0.01001 0.00002 0.00155 -0.00001 0.00154 -0.00847 D62 -3.14058 -0.00001 -0.00007 -0.00212 -0.00219 3.14041 D63 0.01099 -0.00007 0.00280 -0.00434 -0.00155 0.00944 D64 -3.12797 0.00000 -0.00304 -0.00070 -0.00376 -3.13173 D65 3.14127 -0.00005 0.00445 -0.00219 0.00227 -3.13965 D66 0.00231 0.00003 -0.00138 0.00145 0.00006 0.00237 D67 -0.01841 -0.00007 0.00383 -0.00256 0.00127 -0.01714 D68 3.10428 0.00000 0.00108 -0.00049 0.00057 3.10485 D69 -3.11910 -0.00024 0.00838 -0.01691 -0.00852 -3.12762 D70 0.00359 -0.00017 0.00563 -0.01484 -0.00921 -0.00562 D71 1.75779 -0.00016 0.03937 -0.04928 -0.00992 1.74787 D72 -1.42359 -0.00001 0.03495 -0.03545 -0.00050 -1.42409 D73 0.00314 0.00010 -0.00546 0.00563 0.00018 0.00331 D74 -3.11911 0.00002 -0.00266 0.00344 0.00078 -3.11834 D75 -3.14110 0.00003 0.00043 0.00198 0.00240 -3.13870 D76 0.01983 -0.00006 0.00323 -0.00021 0.00300 0.02283 D77 1.84753 0.00049 -0.02149 0.06265 0.04116 1.88870 D78 -0.29889 -0.00017 -0.02174 0.05524 0.03350 -0.26539 D79 -2.34010 -0.00013 -0.02236 0.05393 0.03157 -2.30853 D80 3.06189 -0.00015 -0.00003 -0.01027 -0.01030 3.05160 D81 0.93751 -0.00016 0.00075 -0.01041 -0.00966 0.92785 D82 -1.09511 -0.00025 0.00039 -0.01157 -0.01120 -1.10630 D83 -1.08449 0.00026 -0.00131 -0.00273 -0.00404 -1.08853 D84 3.07431 0.00025 -0.00053 -0.00287 -0.00340 3.07091 D85 1.04169 0.00017 -0.00090 -0.00404 -0.00494 1.03676 D86 1.00373 -0.00009 -0.00266 -0.00805 -0.01071 0.99302 D87 -1.12065 -0.00010 -0.00189 -0.00819 -0.01008 -1.13072 D88 3.12992 -0.00018 -0.00225 -0.00936 -0.01161 3.11830 D89 1.04287 0.00011 0.00172 0.00428 0.00600 1.04888 D90 -1.06813 0.00005 0.00019 0.00116 0.00135 -1.06678 D91 -3.11563 0.00003 0.00119 0.00412 0.00531 -3.11031 D92 1.05655 -0.00004 -0.00034 0.00100 0.00066 1.05721 D93 -1.09460 -0.00002 0.00134 0.00388 0.00522 -1.08938 D94 3.07758 -0.00008 -0.00019 0.00076 0.00056 3.07814 Item Value Threshold Converged? Maximum Force 0.002193 0.000450 NO RMS Force 0.000463 0.000300 NO Maximum Displacement 0.133050 0.001800 NO RMS Displacement 0.030827 0.001200 NO Predicted change in Energy=-2.218056D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 7.020749 -5.482142 2.333650 2 6 0 7.026460 -5.894312 3.790613 3 8 0 6.740639 -6.609129 1.569393 4 7 0 5.441497 -2.149123 1.953471 5 6 0 3.773524 -3.858710 1.715959 6 6 0 4.708396 -4.789846 1.882573 7 7 0 6.016499 -4.437147 2.063486 8 6 0 6.404382 -3.099608 2.163982 9 1 0 7.968718 -5.048671 2.064550 10 1 0 7.790900 -6.643664 3.954265 11 1 0 7.232922 -5.033986 4.414658 12 1 0 6.066254 -6.314847 4.071404 13 1 0 6.949266 -6.440401 0.660496 14 6 0 4.218562 -2.489118 1.746755 15 8 0 7.543358 -2.830701 2.429640 16 7 0 3.284206 -1.542196 1.543028 17 1 0 4.488333 -5.837365 1.860822 18 8 0 2.459359 -4.192246 1.526403 19 1 0 3.551747 -0.587572 1.634181 20 6 0 1.939617 -1.865408 1.347944 21 6 0 1.548783 -3.195775 1.347725 22 6 0 0.227979 -3.543667 1.160995 23 6 0 0.988438 -0.874857 1.151444 24 6 0 -0.716467 -2.546305 0.981957 25 1 0 -0.041910 -4.582687 1.165118 26 6 0 -0.342694 -1.214496 0.978378 27 8 0 1.411855 0.416851 1.172779 28 1 0 -1.748467 -2.812095 0.845164 29 1 0 -1.071997 -0.435893 0.861391 30 6 0 1.616581 1.074796 -0.070880 31 6 0 0.534280 2.118525 -0.324141 32 1 0 1.652393 0.346340 -0.874593 33 1 0 2.584103 1.561160 -0.015732 34 7 0 0.744424 2.911500 -1.518604 35 1 0 0.482193 2.782416 0.530764 36 1 0 -0.430709 1.632236 -0.403088 37 1 0 0.771292 2.345149 -2.343782 38 1 0 1.598537 3.431991 -1.475169 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514152 0.000000 3 O 1.390198 2.350846 0.000000 4 N 3.707774 4.462470 4.661216 0.000000 5 C 3.682600 4.362276 4.048463 2.400257 0.000000 6 C 2.455549 3.199044 2.745520 2.741511 1.329947 7 N 1.474287 2.475140 2.342224 2.361733 2.342285 8 C 2.466812 3.292913 3.575379 1.369265 2.774595 9 H 1.076549 2.140619 2.046555 3.847930 4.374605 10 H 2.137442 1.082903 2.606119 5.451951 5.376364 11 H 2.139265 1.082691 3.289217 4.193933 4.542211 12 H 2.150407 1.085215 2.607960 4.714788 4.103333 13 H 1.929460 3.178334 0.947675 4.728659 4.226637 14 C 4.141846 4.863846 4.833924 1.286040 1.440413 15 O 2.704159 3.391923 3.957386 2.260334 3.972127 16 N 5.487259 6.164172 6.133631 2.278317 2.373937 17 H 2.600555 3.188955 2.398631 3.810543 2.108794 18 O 4.808509 5.374206 4.916556 3.640039 1.369016 19 H 6.039872 6.699651 6.814131 2.472153 3.279668 20 C 6.314292 6.933590 6.752906 3.565154 2.733479 21 C 6.011816 6.576834 6.217354 4.076228 2.350437 22 C 7.160623 7.658966 7.209617 5.454681 3.602517 23 C 7.682022 8.283589 8.132918 4.700716 4.120529 24 C 8.385149 8.891042 8.512347 6.246769 4.735102 25 H 7.214960 7.653460 7.090337 6.050743 3.922385 26 C 8.617996 9.171356 8.923281 5.939797 4.947640 27 O 8.222252 8.843507 8.827096 4.840632 4.914565 28 H 9.286759 9.755772 9.327749 7.305030 5.687361 29 H 9.650115 10.196063 9.982354 6.823005 5.993750 30 C 8.830642 9.630492 9.380254 5.396446 5.673154 31 C 10.339646 11.103385 10.875491 6.890654 7.098032 32 H 8.548876 9.465225 8.957782 5.346269 5.375185 33 H 8.649366 9.476648 9.302851 5.080223 5.812786 34 N 11.166259 12.049651 11.667591 7.728370 8.091576 35 H 10.691400 11.346350 11.333491 7.137147 7.506138 36 H 10.659659 11.394974 11.101306 7.371218 7.233010 37 H 11.054437 12.026914 11.450988 7.776611 7.998923 38 H 11.107172 12.007112 11.684805 7.594258 8.250346 6 7 8 9 10 6 C 0.000000 7 N 1.366843 0.000000 8 C 2.410905 1.396267 0.000000 9 H 3.275638 2.045757 2.501175 0.000000 10 H 4.150949 3.404741 4.205695 2.479243 0.000000 11 H 3.583893 2.713652 3.081206 2.462644 1.764756 12 H 2.993391 2.749540 3.753712 3.041388 1.759616 13 H 3.039622 2.617530 3.703817 2.224312 3.405669 14 C 2.356212 2.669778 2.307507 4.551480 5.907195 15 O 3.489204 2.246338 1.200063 2.287709 4.113933 16 N 3.562420 4.014603 3.542120 5.874691 7.221449 17 H 1.070606 2.082541 3.355364 3.574441 3.992440 18 O 2.354177 3.605784 4.142894 5.601437 6.350535 19 H 4.365621 4.591136 3.837779 6.292555 7.747868 20 C 4.062549 4.873070 4.703541 6.855417 7.991380 21 C 3.579145 4.691887 4.924670 6.720315 7.592497 22 C 4.706142 5.926193 6.273048 7.937285 8.637715 23 C 5.449750 6.229215 5.941986 8.184057 9.349247 24 C 5.939169 7.076568 7.239463 9.103092 9.899407 25 H 4.808645 6.126383 6.689689 8.074422 8.566206 26 C 6.254135 7.211259 7.105092 9.217387 10.221894 27 O 6.203280 6.749622 6.186542 8.582519 9.913614 28 H 6.832188 8.026195 8.263831 10.045539 10.739970 29 H 7.308397 8.228113 8.042908 10.220560 11.254032 30 C 6.911536 7.368603 6.733744 9.077805 10.672330 31 C 8.367701 8.873123 8.238797 10.599312 12.154803 32 H 6.581910 7.110519 6.609759 8.811394 10.481379 33 H 6.960709 7.216937 6.408467 8.775621 10.497178 34 N 9.305472 9.727731 9.040464 11.331096 13.073113 35 H 8.776522 9.224959 8.505172 10.941959 12.409212 36 H 8.536849 9.191729 8.700499 11.012453 12.452787 37 H 9.179925 9.640319 9.038641 11.220736 13.028394 38 H 9.409797 9.693493 8.888272 11.181702 13.013184 11 12 13 14 15 11 H 0.000000 12 H 1.766223 0.000000 13 H 4.018979 3.525588 0.000000 14 C 4.762397 4.842950 4.924362 0.000000 15 O 2.981799 4.125106 4.063588 3.411346 0.000000 16 N 6.002600 6.075416 6.180933 1.345803 4.537257 17 H 3.834093 2.757626 2.803681 3.361034 4.323976 18 O 5.642468 4.898179 5.095415 2.458453 5.340102 19 H 6.407237 6.713009 6.837163 2.018215 4.647295 20 C 6.889390 6.651607 6.819071 2.396175 5.788245 21 C 6.715246 6.128179 6.337594 2.790396 6.102357 22 C 7.866168 7.087692 7.336025 4.168925 7.458724 23 C 8.181717 7.993990 8.169931 3.659772 6.958886 24 C 9.009150 8.351760 8.604114 4.994267 8.390554 25 H 7.980373 6.982589 7.251365 4.782568 7.887000 26 C 9.153494 8.755284 8.976848 4.797928 8.179737 27 O 8.608496 8.682236 8.828774 4.080650 7.051356 28 H 9.916826 9.151381 9.425989 6.043394 9.425971 29 H 10.136066 9.788816 10.021733 5.743659 9.078484 30 C 9.432950 9.568957 9.243950 4.772377 7.525437 31 C 10.885147 11.002060 10.741357 6.252433 9.011400 32 H 9.384369 9.397685 8.744897 4.636433 7.464250 33 H 9.205206 9.532133 9.139853 4.709837 7.061339 34 N 11.850525 12.028946 11.432698 7.204087 9.735863 35 H 11.034179 11.246247 11.264999 6.574812 9.218073 36 H 11.241905 11.197667 10.989209 6.574428 9.567022 37 H 11.911373 12.007780 11.152531 7.210153 9.769129 38 H 11.751984 12.071696 11.430463 7.232210 9.476801 16 17 18 19 20 16 N 0.000000 17 H 4.472068 0.000000 18 O 2.775502 2.633436 0.000000 19 H 0.995588 5.337499 3.768103 0.000000 20 C 1.396583 4.747151 2.390848 2.076960 0.000000 21 C 2.405029 3.985250 1.361627 3.301007 1.386589 22 C 3.673195 4.888908 2.352283 4.473236 2.404414 23 C 2.422649 6.113834 3.648187 2.624142 1.387279 24 C 4.162742 6.220404 3.618206 4.741275 2.766288 25 H 4.522217 4.751981 2.557210 5.394009 3.368008 26 C 3.685189 6.744512 4.125388 3.998722 2.401917 27 O 2.735077 7.003809 4.739840 2.408505 2.349025 28 H 5.237123 7.005819 4.480481 5.802010 3.840699 29 H 4.545882 7.816139 5.198356 4.690333 3.368986 30 C 3.497759 7.730226 5.568062 3.068480 3.280581 31 C 4.944623 9.149032 6.852464 4.501455 4.543409 32 H 3.474806 7.332344 5.197571 3.282330 3.148650 33 H 3.542696 7.866748 5.957803 2.876734 3.743841 34 N 5.971557 10.098515 7.916835 5.483122 5.697757 35 H 5.251498 9.597856 7.317540 4.690044 4.939042 36 H 5.259751 9.225899 6.782332 4.993793 4.573628 37 H 6.044294 9.922128 7.782380 5.670624 5.720369 38 H 6.057519 10.266486 8.238898 5.444261 6.012383 21 22 23 24 25 21 C 0.000000 22 C 1.378557 0.000000 23 C 2.395657 2.775056 0.000000 24 C 2.384734 1.385195 2.393568 0.000000 25 H 2.118295 1.073508 3.848351 2.153004 0.000000 26 C 2.763976 2.405006 1.384637 1.383269 3.386746 27 O 3.619451 4.133691 1.359502 3.653281 5.206618 28 H 3.357326 2.131030 3.367098 1.074421 2.479860 29 H 3.836921 3.382006 2.126550 2.143543 4.283600 30 C 4.500535 4.977543 2.385327 4.434405 6.023736 31 C 5.662697 5.861729 3.368078 5.003089 6.888841 32 H 4.182824 4.615705 2.457028 4.174407 5.596999 33 H 5.055624 5.744151 3.137296 5.362874 6.785072 34 N 6.794236 7.008291 4.639526 6.178563 7.998970 35 H 6.127301 6.362479 3.743952 5.480477 7.410926 36 H 5.503947 5.447036 3.273540 4.411374 6.421503 37 H 6.703250 6.874359 4.757331 6.099205 7.808239 38 H 7.204061 7.582058 5.081364 6.865620 8.596351 26 27 28 29 30 26 C 0.000000 27 O 2.403649 0.000000 28 H 2.132197 4.530017 0.000000 29 H 1.073216 2.644552 2.470670 0.000000 30 C 3.190699 1.421792 5.222126 3.221764 0.000000 31 C 3.684382 2.430351 5.557807 3.242015 1.524758 32 H 3.138485 2.062660 4.949659 3.323828 1.085304 33 H 4.154355 2.023899 6.215920 4.257303 1.084292 34 N 4.943743 3.729917 6.675436 4.490969 2.496006 35 H 4.105619 2.621518 6.031023 3.589197 2.136534 36 H 3.165452 2.712114 4.800698 2.507452 2.147672 37 H 4.994877 4.061387 6.566257 4.626559 2.737590 38 H 5.601618 4.017158 7.454864 5.248980 2.743852 31 32 33 34 35 31 C 0.000000 32 H 2.166521 0.000000 33 H 2.146519 1.755424 0.000000 34 N 1.449038 2.796283 2.732483 0.000000 35 H 1.083664 3.046122 2.491616 2.070106 0.000000 36 H 1.083472 2.493022 3.040425 2.064419 1.740225 37 H 2.046090 2.632507 3.052989 1.001196 2.921951 38 H 2.045166 3.144016 2.569301 1.001153 2.385779 36 37 38 36 H 0.000000 37 H 2.391515 0.000000 38 H 2.916558 1.618656 0.000000 Stoichiometry C14H16N4O4 Framework group C1[X(C14H16N4O4)] Deg. of freedom 108 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.849763 -0.369438 0.354252 2 6 0 5.528588 0.064946 -0.927608 3 8 0 5.193339 0.536873 1.350849 4 7 0 1.433571 -1.617325 -0.366858 5 6 0 1.344638 0.733344 0.110304 6 6 0 2.658727 0.738505 0.315008 7 7 0 3.383322 -0.415663 0.209567 8 6 0 2.792065 -1.613958 -0.195486 9 1 0 5.146548 -1.371428 0.612888 10 1 0 6.602664 0.063599 -0.789634 11 1 0 5.272367 -0.617498 -1.728133 12 1 0 5.217924 1.067781 -1.202382 13 1 0 4.976050 0.177307 2.200312 14 6 0 0.752622 -0.535025 -0.229623 15 8 0 3.478112 -2.581055 -0.380459 16 7 0 -0.581810 -0.555412 -0.403004 17 1 0 3.195637 1.623561 0.588138 18 8 0 0.600721 1.877530 0.218144 19 1 0 -1.004914 -1.402061 -0.711814 20 6 0 -1.355250 0.602547 -0.296393 21 6 0 -0.743204 1.808292 0.010537 22 6 0 -1.481421 2.967499 0.118687 23 6 0 -2.728366 0.564360 -0.490402 24 6 0 -2.849575 2.921593 -0.092997 25 1 0 -0.977661 3.884590 0.358663 26 6 0 -3.475480 1.726533 -0.398790 27 8 0 -3.286275 -0.635289 -0.803174 28 1 0 -3.427876 3.824059 -0.018810 29 1 0 -4.531724 1.687391 -0.584831 30 6 0 -3.923397 -1.368294 0.235224 31 6 0 -5.438588 -1.356599 0.065080 32 1 0 -3.635861 -0.968119 1.202213 33 1 0 -3.558902 -2.387543 0.172248 34 7 0 -6.148099 -2.182640 1.021094 35 1 0 -5.680455 -1.694871 -0.935620 36 1 0 -5.807924 -0.341659 0.151095 37 1 0 -5.980368 -1.891538 1.964237 38 1 0 -5.888312 -3.146595 0.946197 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6052744 0.1340490 0.1148184 Standard basis: 6-31G(d) (6D, 7F) There are 362 symmetry adapted cartesian basis functions of A symmetry. There are 362 symmetry adapted basis functions of A symmetry. 362 basis functions, 680 primitive gaussians, 362 cartesian basis functions 80 alpha electrons 80 beta electrons nuclear repulsion energy 1794.9894558953 Hartrees. NAtoms= 38 NActive= 38 NUniq= 38 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 362 RedAO= T EigKep= 2.94D-04 NBF= 362 NBsUse= 362 1.00D-06 EigRej= -1.00D+00 NBFU= 362 Initial guess from the checkpoint file: "gau.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999991 -0.004148 -0.000028 0.000931 Ang= -0.49 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1056.70419596 A.U. after 12 cycles NFock= 12 Conv=0.89D-08 -V/T= 2.0014 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000092976 0.000436160 -0.000380213 2 6 -0.000658714 0.000521700 0.000925640 3 8 -0.000551647 -0.000642323 0.000040770 4 7 0.000161894 0.000341393 -0.000542788 5 6 0.000618125 0.000349947 0.000330569 6 6 -0.000461354 -0.000070719 -0.000690839 7 7 0.000957793 -0.000720688 0.000882250 8 6 -0.000957746 0.000288952 0.001114590 9 1 -0.000071540 0.000174012 -0.000108075 10 1 0.000198990 -0.000191053 0.000101108 11 1 0.000204523 -0.000099274 0.000036792 12 1 0.000205757 -0.000149235 -0.000087794 13 1 0.000431562 0.000216822 -0.000903919 14 6 -0.000029839 -0.001157639 0.000094419 15 8 0.000620617 0.000001717 -0.000672633 16 7 -0.000257903 0.001175574 -0.000370522 17 1 -0.000133660 -0.000096070 0.000133418 18 8 -0.000527637 0.000232160 -0.000330517 19 1 0.000105179 0.000074035 0.000361461 20 6 -0.000158886 0.000031838 -0.000149156 21 6 0.001356407 -0.000720976 0.000508433 22 6 -0.000818970 0.000319813 -0.000205214 23 6 -0.000014128 -0.000832289 -0.000443266 24 6 -0.000499105 -0.001096972 -0.000363809 25 1 0.000054132 -0.000025716 0.000118820 26 6 0.000198063 0.000712997 0.000285197 27 8 0.000636499 0.001164410 -0.000012098 28 1 0.000042963 0.000078235 0.000176479 29 1 -0.000022101 0.000271365 -0.000226313 30 6 -0.000101925 -0.000230082 0.000060489 31 6 -0.000125753 -0.000241113 -0.000079366 32 1 -0.000229152 0.000277363 0.000197654 33 1 0.000304163 -0.000366459 0.000373876 34 7 -0.000318722 0.000330504 -0.000190232 35 1 0.000160707 -0.000083981 0.000094376 36 1 -0.000451557 -0.000188463 0.000001308 37 1 0.000014774 -0.000165681 -0.000164708 38 1 0.000211168 0.000079735 0.000083810 ------------------------------------------------------------------- Cartesian Forces: Max 0.001356407 RMS 0.000462610 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001000542 RMS 0.000268812 Search for a local minimum. Step number 23 out of a maximum of 211 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 21 22 23 DE= -1.71D-04 DEPred=-2.22D-04 R= 7.72D-01 TightC=F SS= 1.41D+00 RLast= 2.51D-01 DXNew= 4.1692D+00 7.5248D-01 Trust test= 7.72D-01 RLast= 2.51D-01 DXMaxT set to 2.48D+00 ITU= 1 1 1 1 1 1 1 1 1 -1 0 1 1 1 1 0 1 1 1 1 ITU= 0 1 0 Eigenvalues --- 0.00269 0.00310 0.00346 0.00428 0.00615 Eigenvalues --- 0.00862 0.01040 0.01236 0.01382 0.01477 Eigenvalues --- 0.01565 0.01757 0.01851 0.01900 0.01962 Eigenvalues --- 0.02073 0.02100 0.02141 0.02177 0.02340 Eigenvalues --- 0.02357 0.02498 0.02604 0.02721 0.03669 Eigenvalues --- 0.03863 0.04081 0.05153 0.05241 0.05388 Eigenvalues --- 0.05614 0.05629 0.05861 0.06365 0.08336 Eigenvalues --- 0.08881 0.09700 0.11878 0.13072 0.14976 Eigenvalues --- 0.15549 0.15613 0.15733 0.15974 0.15990 Eigenvalues --- 0.16001 0.16013 0.16019 0.16121 0.16404 Eigenvalues --- 0.16817 0.18453 0.21251 0.21516 0.22173 Eigenvalues --- 0.22681 0.23331 0.23626 0.23681 0.24343 Eigenvalues --- 0.24597 0.24980 0.25011 0.25200 0.25591 Eigenvalues --- 0.26589 0.28186 0.29092 0.29583 0.31091 Eigenvalues --- 0.33548 0.33604 0.33672 0.33761 0.33787 Eigenvalues --- 0.33860 0.34211 0.34832 0.35252 0.35793 Eigenvalues --- 0.36317 0.36892 0.37239 0.37613 0.38477 Eigenvalues --- 0.38718 0.38945 0.39057 0.39343 0.41118 Eigenvalues --- 0.42509 0.42803 0.42952 0.43384 0.43911 Eigenvalues --- 0.45413 0.46515 0.47343 0.49383 0.50905 Eigenvalues --- 0.54565 0.56501 0.57368 0.57540 0.57623 Eigenvalues --- 0.69282 0.70644 0.87310 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 23 22 21 RFO step: Lambda=-1.46807810D-04. DidBck=F Rises=F RFO-DIIS coefs: 0.85145 0.46326 -0.31471 Iteration 1 RMS(Cart)= 0.03044400 RMS(Int)= 0.00020418 Iteration 2 RMS(Cart)= 0.00057082 RMS(Int)= 0.00001775 Iteration 3 RMS(Cart)= 0.00000022 RMS(Int)= 0.00001775 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86133 0.00092 -0.00009 0.00183 0.00173 2.86307 R2 2.62709 0.00084 -0.00087 0.00224 0.00137 2.62846 R3 2.78600 -0.00049 0.00042 -0.00177 -0.00135 2.78465 R4 2.03438 0.00003 0.00059 -0.00073 -0.00014 2.03424 R5 2.04639 0.00029 -0.00056 0.00096 0.00041 2.04680 R6 2.04599 -0.00002 -0.00033 0.00037 0.00004 2.04603 R7 2.05076 -0.00015 0.00038 -0.00041 -0.00004 2.05072 R8 1.79085 0.00100 -0.00038 0.00122 0.00084 1.79169 R9 2.58754 0.00014 -0.00029 -0.00026 -0.00055 2.58698 R10 2.43026 0.00009 0.00059 -0.00007 0.00052 2.43078 R11 2.51324 -0.00006 0.00053 -0.00065 -0.00012 2.51312 R12 2.72199 -0.00019 -0.00026 -0.00021 -0.00047 2.72151 R13 2.58707 0.00017 0.00071 0.00023 0.00092 2.58798 R14 2.58296 0.00044 -0.00042 0.00017 -0.00025 2.58271 R15 2.02315 0.00012 -0.00008 0.00024 0.00016 2.02331 R16 2.63856 0.00039 -0.00065 0.00149 0.00084 2.63940 R17 2.26779 0.00044 0.00021 0.00028 0.00049 2.26828 R18 2.54320 0.00087 0.00007 0.00055 0.00064 2.54384 R19 1.88139 0.00013 -0.00011 0.00027 0.00016 1.88155 R20 2.63916 0.00025 -0.00005 -0.00008 -0.00011 2.63905 R21 2.57310 -0.00054 0.00012 -0.00106 -0.00096 2.57215 R22 2.62027 0.00034 -0.00025 -0.00084 -0.00109 2.61919 R23 2.62158 0.00002 0.00108 -0.00046 0.00062 2.62220 R24 2.60509 0.00091 0.00049 0.00156 0.00205 2.60715 R25 2.61764 -0.00007 -0.00000 -0.00123 -0.00123 2.61641 R26 2.02864 0.00001 -0.00005 0.00007 0.00002 2.02865 R27 2.61658 0.00006 -0.00079 -0.00062 -0.00141 2.61517 R28 2.56909 0.00058 -0.00008 0.00123 0.00115 2.57024 R29 2.61400 0.00080 0.00064 0.00149 0.00212 2.61612 R30 2.03036 -0.00008 0.00001 -0.00014 -0.00013 2.03024 R31 2.02809 0.00024 0.00009 0.00018 0.00027 2.02836 R32 2.68680 -0.00068 0.00001 -0.00023 -0.00021 2.68658 R33 2.88138 0.00022 -0.00025 0.00071 0.00045 2.88183 R34 2.05093 -0.00034 0.00010 -0.00062 -0.00052 2.05041 R35 2.04902 0.00013 0.00016 -0.00028 -0.00012 2.04889 R36 2.73829 0.00034 -0.00010 0.00076 0.00065 2.73894 R37 2.04783 0.00002 -0.00003 0.00011 0.00007 2.04790 R38 2.04747 0.00049 0.00019 0.00056 0.00075 2.04822 R39 1.89199 0.00023 -0.00005 0.00032 0.00027 1.89226 R40 1.89190 0.00023 0.00001 0.00024 0.00025 1.89215 A1 1.88501 0.00049 -0.00184 0.00323 0.00139 1.88640 A2 1.95179 -0.00018 -0.00007 0.00016 0.00009 1.95188 A3 1.92496 0.00003 0.00146 -0.00062 0.00084 1.92580 A4 1.91412 -0.00017 -0.00026 0.00034 0.00007 1.91419 A5 1.94596 -0.00018 0.00077 -0.00136 -0.00060 1.94536 A6 1.84275 -0.00003 0.00003 -0.00190 -0.00187 1.84087 A7 1.91394 0.00000 -0.00026 -0.00013 -0.00040 1.91354 A8 1.91668 0.00012 0.00013 0.00152 0.00164 1.91832 A9 1.92956 0.00001 -0.00039 -0.00055 -0.00095 1.92861 A10 1.90514 -0.00013 0.00104 -0.00096 0.00008 1.90522 A11 1.89373 -0.00009 0.00041 -0.00147 -0.00106 1.89266 A12 1.90447 0.00008 -0.00089 0.00155 0.00067 1.90514 A13 1.91618 -0.00020 0.00103 -0.00003 0.00100 1.91719 A14 2.10587 -0.00013 0.00040 -0.00068 -0.00026 2.10560 A15 2.03291 0.00033 -0.00032 0.00123 0.00091 2.03383 A16 2.11946 -0.00027 0.00014 -0.00112 -0.00099 2.11847 A17 2.13081 -0.00006 0.00019 -0.00010 0.00007 2.13089 A18 2.10441 -0.00009 0.00018 -0.00058 -0.00039 2.10402 A19 2.13886 -0.00005 -0.00073 -0.00072 -0.00146 2.13739 A20 2.03967 0.00014 0.00057 0.00137 0.00192 2.04159 A21 2.08663 0.00013 -0.00029 0.00009 -0.00027 2.08635 A22 2.06756 0.00021 -0.00064 0.00343 0.00273 2.07028 A23 2.12066 -0.00032 0.00010 -0.00004 0.00002 2.12069 A24 2.04715 0.00022 -0.00041 0.00107 0.00066 2.04781 A25 2.14827 0.00001 0.00130 -0.00110 0.00017 2.14844 A26 2.08776 -0.00023 -0.00086 0.00005 -0.00083 2.08693 A27 2.15150 -0.00002 -0.00040 0.00015 -0.00027 2.15123 A28 2.09269 -0.00022 0.00053 -0.00102 -0.00051 2.09218 A29 2.03899 0.00024 -0.00011 0.00087 0.00078 2.03977 A30 2.06489 0.00010 0.00095 0.00032 0.00115 2.06604 A31 2.12555 -0.00047 0.00004 -0.00160 -0.00162 2.12394 A32 2.08681 0.00036 -0.00072 0.00103 0.00018 2.08699 A33 2.07353 0.00006 -0.00029 -0.00058 -0.00091 2.07262 A34 2.08684 -0.00001 0.00015 0.00079 0.00096 2.08780 A35 2.11140 0.00006 -0.00053 -0.00085 -0.00139 2.11002 A36 2.08494 -0.00006 0.00038 0.00006 0.00043 2.08537 A37 2.11021 0.00024 0.00007 0.00065 0.00071 2.11092 A38 2.06442 -0.00002 0.00030 0.00006 0.00037 2.06478 A39 2.10855 -0.00022 -0.00037 -0.00072 -0.00109 2.10746 A40 2.08180 0.00027 -0.00013 0.00105 0.00091 2.08272 A41 2.07671 -0.00021 -0.00017 -0.00086 -0.00103 2.07569 A42 2.12465 -0.00006 0.00031 -0.00020 0.00011 2.12476 A43 2.09637 0.00029 0.00000 0.00066 0.00066 2.09703 A44 2.05178 0.00028 -0.00097 -0.00248 -0.00344 2.04835 A45 2.13464 -0.00056 0.00081 0.00196 0.00278 2.13742 A46 2.10520 -0.00029 0.00051 -0.00098 -0.00048 2.10472 A47 2.08660 0.00020 0.00015 0.00078 0.00092 2.08752 A48 2.09138 0.00009 -0.00062 0.00019 -0.00044 2.09094 A49 2.08934 0.00001 -0.00035 -0.00006 -0.00042 2.08892 A50 2.08169 -0.00016 0.00062 0.00034 0.00096 2.08265 A51 2.11199 0.00015 -0.00030 -0.00021 -0.00051 2.11148 A52 2.06099 -0.00095 -0.00351 -0.00166 -0.00517 2.05582 A53 1.93890 -0.00027 -0.00076 0.00172 0.00096 1.93987 A54 1.91975 0.00021 -0.00137 0.00093 -0.00044 1.91931 A55 1.86666 -0.00033 0.00217 -0.00468 -0.00251 1.86415 A56 1.93892 -0.00030 0.00043 -0.00059 -0.00016 1.93876 A57 1.91217 0.00073 -0.00017 0.00210 0.00193 1.91410 A58 1.88524 -0.00003 -0.00023 0.00036 0.00012 1.88537 A59 1.99169 0.00027 -0.00068 0.00100 0.00032 1.99201 A60 1.89911 -0.00026 0.00021 -0.00137 -0.00117 1.89794 A61 1.91460 -0.00001 0.00014 0.00079 0.00093 1.91552 A62 1.89865 0.00003 -0.00018 0.00040 0.00022 1.89887 A63 1.89095 -0.00009 0.00065 -0.00094 -0.00029 1.89067 A64 1.86465 0.00006 -0.00010 0.00007 -0.00003 1.86462 A65 1.95382 -0.00005 -0.00001 -0.00034 -0.00035 1.95347 A66 1.95246 -0.00013 0.00044 -0.00115 -0.00071 1.95175 A67 1.88279 0.00006 0.00021 -0.00015 0.00005 1.88284 D1 1.05769 0.00004 0.00770 -0.00441 0.00328 1.06096 D2 -3.13209 -0.00004 0.00888 -0.00474 0.00415 -3.12794 D3 -1.02966 0.00014 0.00761 -0.00217 0.00543 -1.02422 D4 -3.11781 0.00004 0.00611 -0.00177 0.00434 -3.11347 D5 -1.02440 -0.00004 0.00730 -0.00209 0.00521 -1.01919 D6 1.07803 0.00014 0.00602 0.00048 0.00650 1.08453 D7 -1.07282 -0.00008 0.00702 -0.00442 0.00260 -1.07022 D8 1.02059 -0.00016 0.00821 -0.00474 0.00347 1.02406 D9 3.12302 0.00002 0.00694 -0.00218 0.00476 3.12778 D10 -2.88621 0.00002 -0.01599 0.02165 0.00566 -2.88055 D11 1.26593 0.00003 -0.01460 0.01923 0.00464 1.27057 D12 -0.76868 0.00028 -0.01491 0.02217 0.00726 -0.76143 D13 -1.41827 -0.00012 -0.00409 0.00705 0.00296 -1.41532 D14 1.58702 0.00008 -0.01043 0.03530 0.02488 1.61190 D15 0.67240 0.00027 -0.00661 0.01143 0.00481 0.67721 D16 -2.60548 0.00047 -0.01295 0.03967 0.02673 -2.57876 D17 2.77103 -0.00005 -0.00584 0.00890 0.00306 2.77409 D18 -0.50685 0.00015 -0.01217 0.03714 0.02498 -0.48188 D19 0.06594 0.00026 0.00431 -0.00847 -0.00415 0.06179 D20 -3.07183 -0.00053 0.00560 -0.01521 -0.00960 -3.08143 D21 -0.00360 -0.00018 -0.00009 -0.00093 -0.00102 -0.00462 D22 3.14032 -0.00013 -0.00330 0.00342 0.00011 3.14043 D23 -0.00664 0.00013 0.00184 0.00187 0.00371 -0.00293 D24 -3.12359 0.00004 0.00122 -0.00123 -0.00001 -3.12360 D25 3.13554 0.00007 0.00192 0.00048 0.00239 3.13793 D26 0.01859 -0.00003 0.00131 -0.00263 -0.00133 0.01726 D27 -0.02801 -0.00003 -0.00311 0.00448 0.00137 -0.02664 D28 3.11133 -0.00007 0.00001 0.00025 0.00026 3.11159 D29 3.11299 0.00004 -0.00320 0.00589 0.00270 3.11569 D30 -0.03086 -0.00000 -0.00007 0.00166 0.00159 -0.02927 D31 -3.13003 0.00002 -0.00080 -0.00101 -0.00180 -3.13183 D32 0.01219 -0.00005 -0.00071 -0.00249 -0.00320 0.00899 D33 3.07231 0.00019 -0.00419 0.01779 0.01361 3.08592 D34 0.07129 -0.00007 0.00244 -0.01162 -0.00918 0.06211 D35 -0.09257 0.00027 -0.00362 0.02069 0.01708 -0.07548 D36 -3.09359 0.00002 0.00302 -0.00871 -0.00570 -3.09930 D37 -3.10314 -0.00039 0.00091 -0.01403 -0.01310 -3.11624 D38 0.03477 0.00038 -0.00034 -0.00753 -0.00785 0.02692 D39 -0.10063 -0.00014 -0.00556 0.01481 0.00925 -0.09138 D40 3.03728 0.00063 -0.00681 0.02131 0.01450 3.05178 D41 -0.08914 -0.00016 0.00330 -0.00712 -0.00378 -0.09292 D42 -3.11332 -0.00003 0.00380 -0.00479 -0.00099 -3.11431 D43 3.05463 -0.00012 0.00030 -0.00304 -0.00272 3.05191 D44 0.03045 0.00001 0.00080 -0.00072 0.00008 0.03052 D45 -0.01263 0.00004 -0.00075 0.00062 -0.00013 -0.01276 D46 3.13128 -0.00005 -0.00011 -0.00095 -0.00107 3.13021 D47 -3.03538 0.00019 -0.00042 0.00303 0.00264 -3.03274 D48 0.10853 0.00010 0.00022 0.00145 0.00169 0.11023 D49 0.00721 0.00010 0.00077 0.00234 0.00311 0.01031 D50 -3.13891 0.00009 0.00260 -0.00104 0.00155 -3.13736 D51 -0.00757 -0.00009 -0.00007 -0.00142 -0.00150 -0.00907 D52 3.13866 -0.00008 -0.00194 0.00204 0.00009 3.13876 D53 3.13174 -0.00000 -0.00070 0.00013 -0.00057 3.13117 D54 -0.00521 0.00000 -0.00257 0.00359 0.00102 -0.00419 D55 -3.12584 0.00010 -0.00008 -0.00027 -0.00036 -3.12619 D56 -0.01391 0.00004 -0.00502 0.00516 0.00014 -0.01377 D57 0.01807 0.00001 0.00055 -0.00185 -0.00130 0.01677 D58 3.13000 -0.00004 -0.00438 0.00358 -0.00080 3.12919 D59 3.13765 0.00001 -0.00078 0.00269 0.00191 3.13956 D60 0.00334 0.00006 -0.00156 0.00379 0.00223 0.00557 D61 -0.00847 0.00000 0.00105 -0.00069 0.00036 -0.00810 D62 3.14041 0.00006 0.00027 0.00042 0.00068 3.14109 D63 0.00944 -0.00002 0.00253 -0.00401 -0.00148 0.00796 D64 -3.13173 0.00007 -0.00195 0.00289 0.00092 -3.13081 D65 -3.13965 -0.00008 0.00333 -0.00514 -0.00181 -3.14146 D66 0.00237 0.00002 -0.00115 0.00175 0.00059 0.00296 D67 -0.01714 -0.00003 0.00297 -0.00276 0.00021 -0.01693 D68 3.10485 0.00006 0.00081 0.00103 0.00182 3.10667 D69 -3.12762 0.00001 0.00818 -0.00838 -0.00020 -3.12782 D70 -0.00562 0.00010 0.00601 -0.00459 0.00140 -0.00421 D71 1.74787 0.00042 0.03393 0.00906 0.04300 1.79087 D72 -1.42409 0.00038 0.02888 0.01460 0.04347 -1.38062 D73 0.00331 0.00004 -0.00452 0.00572 0.00119 0.00451 D74 -3.11834 -0.00006 -0.00231 0.00187 -0.00045 -3.11879 D75 -3.13870 -0.00006 -0.00000 -0.00119 -0.00121 -3.13991 D76 0.02283 -0.00015 0.00221 -0.00505 -0.00286 0.01998 D77 1.88870 -0.00038 -0.02383 -0.00736 -0.03119 1.85751 D78 -0.26539 0.00004 -0.02290 -0.00845 -0.03134 -0.29673 D79 -2.30853 0.00016 -0.02312 -0.00672 -0.02985 -2.33838 D80 3.05160 0.00001 0.00151 -0.00110 0.00041 3.05200 D81 0.92785 -0.00001 0.00205 -0.00129 0.00077 0.92862 D82 -1.10630 0.00007 0.00198 -0.00103 0.00095 -1.10535 D83 -1.08853 -0.00012 -0.00048 0.00089 0.00041 -1.08812 D84 3.07091 -0.00015 0.00007 0.00071 0.00077 3.07168 D85 1.03676 -0.00007 -0.00001 0.00096 0.00096 1.03771 D86 0.99302 0.00012 -0.00061 0.00231 0.00171 0.99473 D87 -1.13072 0.00010 -0.00006 0.00213 0.00207 -1.12866 D88 3.11830 0.00018 -0.00013 0.00238 0.00225 3.12056 D89 1.04888 0.00006 0.00053 -0.00007 0.00046 1.04934 D90 -1.06678 0.00010 -0.00004 0.00119 0.00115 -1.06563 D91 -3.11031 -0.00008 0.00019 -0.00086 -0.00067 -3.11098 D92 1.05721 -0.00004 -0.00037 0.00040 0.00002 1.05723 D93 -1.08938 -0.00005 0.00033 -0.00107 -0.00074 -1.09012 D94 3.07814 -0.00000 -0.00024 0.00019 -0.00005 3.07809 Item Value Threshold Converged? Maximum Force 0.001001 0.000450 NO RMS Force 0.000269 0.000300 YES Maximum Displacement 0.159397 0.001800 NO RMS Displacement 0.030359 0.001200 NO Predicted change in Energy=-6.940843D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 7.020888 -5.497376 2.348064 2 6 0 7.018317 -5.928945 3.800365 3 8 0 6.742734 -6.613192 1.565599 4 7 0 5.460101 -2.155467 1.958427 5 6 0 3.784091 -3.857387 1.724097 6 6 0 4.712865 -4.793121 1.898374 7 7 0 6.021411 -4.446561 2.086807 8 6 0 6.416901 -3.110005 2.176323 9 1 0 7.970412 -5.061421 2.088941 10 1 0 7.783048 -6.679513 3.958412 11 1 0 7.218806 -5.077498 4.438415 12 1 0 6.057400 -6.356209 4.068193 13 1 0 6.961145 -6.434198 0.660509 14 6 0 4.235663 -2.490101 1.750157 15 8 0 7.559105 -2.846214 2.434316 16 7 0 3.307172 -1.538583 1.538944 17 1 0 4.485266 -5.839186 1.880277 18 8 0 2.468800 -4.185625 1.529663 19 1 0 3.578191 -0.584732 1.628853 20 6 0 1.961977 -1.857217 1.340944 21 6 0 1.564628 -3.185046 1.345367 22 6 0 0.241339 -3.525971 1.155402 23 6 0 1.016464 -0.862099 1.137953 24 6 0 -0.696785 -2.525031 0.968317 25 1 0 -0.033945 -4.563556 1.163891 26 6 0 -0.315334 -1.194244 0.961483 27 8 0 1.451247 0.426510 1.156749 28 1 0 -1.729970 -2.785064 0.829937 29 1 0 -1.040223 -0.412367 0.837755 30 6 0 1.612298 1.089973 -0.090267 31 6 0 0.504455 2.113361 -0.316055 32 1 0 1.642384 0.363286 -0.895442 33 1 0 2.572252 1.592840 -0.056178 34 7 0 0.670054 2.911258 -1.514658 35 1 0 0.461890 2.775282 0.540952 36 1 0 -0.453686 1.609715 -0.371580 37 1 0 0.686943 2.345792 -2.340880 38 1 0 1.515694 3.446912 -1.491424 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515070 0.000000 3 O 1.390923 2.353363 0.000000 4 N 3.708939 4.478829 4.655188 0.000000 5 C 3.681813 4.366057 4.046375 2.400094 0.000000 6 C 2.454621 3.197307 2.746592 2.742114 1.329884 7 N 1.473574 2.475391 2.342276 2.362343 2.341855 8 C 2.468570 3.308419 3.570921 1.368973 2.773945 9 H 1.076475 2.141974 2.046723 3.842299 4.371280 10 H 2.138120 1.083118 2.610020 5.464706 5.380354 11 H 2.141270 1.082712 3.292123 4.216830 4.544608 12 H 2.150523 1.085195 2.607432 4.738578 4.111792 13 H 1.931074 3.180762 0.948119 4.716488 4.226683 14 C 4.142303 4.875670 4.829011 1.286314 1.440163 15 O 2.706618 3.414933 3.951109 2.260402 3.972104 16 N 5.488024 6.177532 6.128251 2.278511 2.374571 17 H 2.600968 3.179801 2.407129 3.811325 2.107977 18 O 4.807492 5.375254 4.915373 3.640503 1.369502 19 H 6.041813 6.716438 6.808867 2.473341 3.280509 20 C 6.313290 6.942211 6.747252 3.564704 2.732689 21 C 6.010245 6.580176 6.213974 4.075608 2.349787 22 C 7.160389 7.661432 7.208838 5.455145 3.603380 23 C 7.681358 8.293588 8.127000 4.700201 4.120082 24 C 8.384571 8.895501 8.509775 6.246931 4.735466 25 H 7.214219 7.651777 7.091246 6.051010 3.922998 26 C 8.617408 9.179275 8.918873 5.939150 4.947647 27 O 8.217820 8.852840 8.816144 4.835308 4.910786 28 H 9.286488 9.759096 9.326440 7.305272 5.688082 29 H 9.649863 10.205379 9.977696 6.822647 5.993978 30 C 8.865183 9.676118 9.402235 5.434668 5.699559 31 C 10.367485 11.137952 10.890797 6.924924 7.111123 32 H 8.590459 9.515431 8.985630 5.391071 5.409527 33 H 8.708726 9.550794 9.346767 5.142773 5.860283 34 N 11.223139 12.111940 11.708142 7.789645 8.124120 35 H 10.710881 11.374272 11.342061 7.162655 7.511934 36 H 10.666605 11.404707 11.097627 7.387720 7.227713 37 H 11.118469 12.094315 11.497678 7.844005 8.037152 38 H 11.182537 12.090847 11.741935 7.671146 8.296867 6 7 8 9 10 6 C 0.000000 7 N 1.366713 0.000000 8 C 2.411197 1.396713 0.000000 9 H 3.274128 2.043688 2.495808 0.000000 10 H 4.150693 3.404753 4.217059 2.479566 0.000000 11 H 3.579444 2.713281 3.103409 2.466819 1.764999 12 H 2.993181 2.752080 3.774422 3.041962 1.759101 13 H 3.046343 2.620711 3.693799 2.223411 3.407619 14 C 2.356606 2.670199 2.307313 4.546956 5.917051 15 O 3.489808 2.246414 1.200324 2.279386 4.131247 16 N 3.563311 4.015418 3.542037 5.870152 7.233011 17 H 1.070692 2.083699 3.356677 3.576968 3.987500 18 O 2.353897 3.605488 4.142780 5.598888 6.352915 19 H 4.366998 4.592687 3.838620 6.288405 7.762347 20 C 4.061730 4.872373 4.702519 6.850380 7.999409 21 C 3.578145 4.690850 4.923481 6.716231 7.596582 22 C 4.706615 5.926571 6.273187 7.935217 8.641705 23 C 5.449271 6.228819 5.941044 8.179002 9.358630 24 C 5.939155 7.076544 7.239199 9.099966 9.904946 25 H 4.808781 6.126403 6.689637 8.073000 8.566913 26 C 6.253997 7.210982 7.104151 9.213024 10.230032 27 O 6.199412 6.745238 6.180953 8.572390 9.921521 28 H 6.832568 8.026469 8.263767 10.043122 10.744841 29 H 7.308484 8.228094 8.042245 10.216198 11.263469 30 C 6.941110 7.404940 6.772108 9.111213 10.716103 31 C 8.385338 8.901861 8.273603 10.630240 12.188667 32 H 6.619803 7.155719 6.655486 8.853130 10.529419 33 H 7.013059 7.277600 6.471641 8.832941 10.568877 34 N 9.346153 9.784941 9.105229 11.394944 13.135146 35 H 8.786018 9.244077 8.530720 10.963032 12.436700 36 H 8.534767 9.200491 8.716222 11.023776 12.462099 37 H 9.227319 9.705516 9.110613 11.293319 13.095492 38 H 9.466298 9.767914 8.970360 11.263842 13.096752 11 12 13 14 15 11 H 0.000000 12 H 1.766644 0.000000 13 H 4.022387 3.526351 0.000000 14 C 4.777081 4.861976 4.916451 0.000000 15 O 3.018418 4.152679 4.046922 3.411767 0.000000 16 N 6.019280 6.096752 6.171727 1.346140 4.537678 17 H 3.820534 2.743336 2.823447 3.360893 4.325890 18 O 5.640819 4.902410 5.098302 2.458704 5.340751 19 H 6.429049 6.738458 6.826297 2.019262 4.648736 20 C 6.899188 6.667182 6.812006 2.395339 5.788041 21 C 6.716998 6.136372 6.336278 2.789486 6.101997 22 C 7.865778 7.093742 7.338835 4.169099 7.459718 23 C 8.193393 8.011404 8.161830 3.659020 6.958693 24 C 9.011840 8.360992 8.603502 4.994151 8.391188 25 H 7.974275 6.982340 7.258374 4.782519 7.887817 26 C 9.161441 8.769794 8.971893 4.797169 8.179550 27 O 8.621379 8.700485 8.813316 4.075749 7.046192 28 H 9.917508 9.158740 9.427639 6.043392 9.426807 29 H 10.145924 9.805164 10.015776 5.743208 9.078604 30 C 9.485758 9.617555 9.262126 4.804803 7.565157 31 C 10.926845 11.035871 10.756546 6.275588 9.051519 32 H 9.441856 9.448897 8.770176 4.676121 7.509711 33 H 9.288986 9.609583 9.176566 4.764472 7.125761 34 N 11.922477 12.086260 11.473741 7.248949 9.808257 35 H 11.068527 11.275429 11.272494 6.589977 9.249675 36 H 11.257087 11.205435 10.988606 6.580293 9.588179 37 H 11.988717 12.068259 11.200990 7.260570 9.848149 38 H 11.847112 12.150623 11.485648 7.290693 9.567533 16 17 18 19 20 16 N 0.000000 17 H 4.472092 0.000000 18 O 2.776650 2.631223 0.000000 19 H 0.995674 5.338098 3.769220 0.000000 20 C 1.396526 4.744886 2.390390 2.077080 0.000000 21 C 2.405155 3.982552 1.361121 3.300974 1.386013 22 C 3.673711 4.887467 2.353040 4.473212 2.404113 23 C 2.421935 6.111876 3.648087 2.623043 1.387609 24 C 4.162976 6.218437 3.618510 4.740938 2.766558 25 H 4.522632 4.750128 2.557412 5.393956 3.367391 26 C 3.684370 6.742807 4.125844 3.997052 2.402014 27 O 2.729857 6.999122 4.737749 2.401954 2.347378 28 H 5.237290 7.004287 4.481167 5.801405 3.840898 29 H 4.545313 7.814618 5.198986 4.688847 3.369569 30 C 3.526504 7.755659 5.584774 3.102377 3.294931 31 C 4.963158 9.160444 6.851463 4.528821 4.542632 32 H 3.509253 7.365953 5.220794 3.319360 3.167680 33 H 3.590311 7.914828 5.993017 2.931393 3.771907 34 N 6.006660 10.131718 7.929005 5.528188 5.706302 35 H 5.263178 9.601584 7.311597 4.710047 4.934602 36 H 5.263643 9.216846 6.763255 5.007330 4.559362 37 H 6.083339 9.961893 7.798431 5.718922 5.731216 38 H 6.103088 10.315927 8.263837 5.499471 6.029533 21 22 23 24 25 21 C 0.000000 22 C 1.379642 0.000000 23 C 2.395743 2.774408 0.000000 24 C 2.385745 1.384543 2.393605 0.000000 25 H 2.118646 1.073516 3.847703 2.152485 0.000000 26 C 2.764944 2.405087 1.383889 1.384394 3.387096 27 O 3.618254 4.133520 1.360111 3.655289 5.206401 28 H 3.358576 2.130946 3.366834 1.074354 2.480133 29 H 3.838055 3.381987 2.126579 2.144375 4.283846 30 C 4.509889 4.973747 2.382042 4.418225 6.020417 31 C 5.653087 5.834079 3.351067 4.960571 6.860126 32 H 4.197371 4.614673 2.455206 4.157846 5.596848 33 H 5.080140 5.753548 3.142157 5.356590 6.795738 34 N 6.793006 6.982187 4.625426 6.130795 7.971392 35 H 6.114623 6.334981 3.727533 5.442286 7.381900 36 H 5.478251 5.402778 3.248060 4.353222 6.375197 37 H 6.704395 6.848369 4.743567 6.049000 7.780887 38 H 7.213366 7.566424 5.072517 6.827114 8.580192 26 27 28 29 30 26 C 0.000000 27 O 2.405365 0.000000 28 H 2.132888 4.532235 0.000000 29 H 1.073361 2.648187 2.470932 0.000000 30 C 3.168531 1.421679 5.199370 3.186552 0.000000 31 C 3.639286 2.431261 5.504591 3.177516 1.524998 32 H 3.115562 2.062042 4.925628 3.286638 1.085028 33 H 4.140244 2.021922 6.201642 4.227286 1.084227 34 N 4.894630 3.731039 6.611001 4.416489 2.496756 35 H 4.066701 2.621977 5.983746 3.536317 2.135917 36 H 3.107794 2.713767 4.731452 2.428031 2.148850 37 H 4.943886 4.062169 6.497787 4.549095 2.738362 38 H 5.559653 4.017438 7.400039 5.181874 2.743672 31 32 33 34 35 31 C 0.000000 32 H 2.166410 0.000000 33 H 2.148083 1.755227 0.000000 34 N 1.449384 2.796608 2.735643 0.000000 35 H 1.083703 3.045409 2.491658 2.070592 0.000000 36 H 1.083871 2.494299 3.042377 2.064808 1.740557 37 H 2.046276 2.632963 3.056336 1.001340 2.922339 38 H 2.045105 3.143246 2.571737 1.001285 2.385821 36 37 38 36 H 0.000000 37 H 2.391859 0.000000 38 H 2.916813 1.618910 0.000000 Stoichiometry C14H16N4O4 Framework group C1[X(C14H16N4O4)] Deg. of freedom 108 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.859173 -0.357848 0.352538 2 6 0 5.546232 0.089676 -0.921475 3 8 0 5.191415 0.540845 1.360820 4 7 0 1.446661 -1.624296 -0.359575 5 6 0 1.350328 0.728962 0.102323 6 6 0 2.665079 0.741498 0.301986 7 7 0 3.394786 -0.409286 0.196505 8 6 0 2.805431 -1.614157 -0.193052 9 1 0 5.156473 -1.361066 0.605447 10 1 0 6.619569 0.087550 -0.776259 11 1 0 5.295886 -0.583683 -1.731525 12 1 0 5.237658 1.095764 -1.186458 13 1 0 4.973476 0.171105 2.206234 14 6 0 0.761896 -0.543426 -0.227595 15 8 0 3.493996 -2.582325 -0.364241 16 7 0 -0.573374 -0.570856 -0.396103 17 1 0 3.197574 1.631589 0.567635 18 8 0 0.602099 1.871134 0.207824 19 1 0 -0.994564 -1.420184 -0.700419 20 6 0 -1.349724 0.585451 -0.293544 21 6 0 -0.741463 1.794877 0.003678 22 6 0 -1.485569 2.952024 0.107253 23 6 0 -2.723514 0.540451 -0.483635 24 6 0 -2.853702 2.899302 -0.098644 25 1 0 -0.984441 3.872632 0.339176 26 6 0 -3.475628 1.698837 -0.396368 27 8 0 -3.273302 -0.665809 -0.787889 28 1 0 -3.436016 3.799459 -0.028906 29 1 0 -4.532636 1.654267 -0.577616 30 6 0 -3.947747 -1.367219 0.248604 31 6 0 -5.459275 -1.319171 0.052153 32 1 0 -3.666607 -0.961024 1.214654 33 1 0 -3.606544 -2.395429 0.204853 34 7 0 -6.206538 -2.112883 1.007314 35 1 0 -5.691672 -1.666139 -0.947855 36 1 0 -5.804636 -0.293833 0.116829 37 1 0 -6.047561 -1.812022 1.949062 38 1 0 -5.969455 -3.084046 0.950702 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6139694 0.1332120 0.1144426 Standard basis: 6-31G(d) (6D, 7F) There are 362 symmetry adapted cartesian basis functions of A symmetry. There are 362 symmetry adapted basis functions of A symmetry. 362 basis functions, 680 primitive gaussians, 362 cartesian basis functions 80 alpha electrons 80 beta electrons nuclear repulsion energy 1794.5215458524 Hartrees. NAtoms= 38 NActive= 38 NUniq= 38 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 362 RedAO= T EigKep= 2.94D-04 NBF= 362 NBsUse= 362 1.00D-06 EigRej= -1.00D+00 NBFU= 362 Initial guess from the checkpoint file: "gau.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999997 0.002188 0.000524 0.000372 Ang= 0.26 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1056.70425897 A.U. after 12 cycles NFock= 12 Conv=0.46D-08 -V/T= 2.0014 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000216659 0.000542275 -0.000452144 2 6 -0.000636978 0.000003823 0.000169975 3 8 -0.000410712 -0.000520844 0.000269605 4 7 -0.000198557 0.000135253 -0.000197800 5 6 0.000122698 0.000191847 0.000176164 6 6 -0.000466918 0.000095378 -0.000188414 7 7 0.000418796 -0.000554003 0.000397831 8 6 0.000055320 -0.000019350 0.000389281 9 1 0.000032232 0.000034277 0.000089012 10 1 0.000126087 -0.000067965 0.000098694 11 1 0.000177544 -0.000019378 -0.000102294 12 1 0.000165827 -0.000038658 0.000052067 13 1 0.000300311 0.000317956 -0.000307702 14 6 0.000117643 -0.000503033 0.000081725 15 8 0.000095743 0.000037230 -0.000288520 16 7 0.000022123 0.000467562 -0.000221713 17 1 0.000080659 -0.000077258 0.000035514 18 8 -0.000204971 0.000234497 -0.000221586 19 1 0.000094101 -0.000007895 0.000195283 20 6 -0.000142121 0.000420714 -0.000022863 21 6 0.000356469 -0.000610059 0.000217835 22 6 -0.000124206 0.000013200 -0.000073909 23 6 0.000403485 -0.000471551 0.000167572 24 6 -0.000241064 -0.000176050 -0.000192178 25 1 0.000012488 -0.000034332 0.000064009 26 6 -0.000427878 0.000043044 0.000085866 27 8 0.000330922 0.000377843 -0.000632287 28 1 0.000036221 0.000009698 0.000102110 29 1 0.000028604 -0.000040581 -0.000008243 30 6 -0.000225805 0.000129385 0.000308035 31 6 -0.000071065 -0.000054942 -0.000219714 32 1 -0.000146868 0.000131936 0.000053737 33 1 0.000156844 -0.000188690 0.000308003 34 7 -0.000248974 0.000189895 -0.000036953 35 1 0.000080891 -0.000019255 0.000028941 36 1 -0.000028315 0.000084087 -0.000082969 37 1 0.000034117 -0.000085637 -0.000064181 38 1 0.000108649 0.000029584 0.000022209 ------------------------------------------------------------------- Cartesian Forces: Max 0.000636978 RMS 0.000242539 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001020807 RMS 0.000161290 Search for a local minimum. Step number 24 out of a maximum of 211 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 21 22 23 24 DE= -6.30D-05 DEPred=-6.94D-05 R= 9.08D-01 TightC=F SS= 1.41D+00 RLast= 1.02D-01 DXNew= 4.1692D+00 3.0583D-01 Trust test= 9.08D-01 RLast= 1.02D-01 DXMaxT set to 2.48D+00 ITU= 1 1 1 1 1 1 1 1 1 1 -1 0 1 1 1 1 0 1 1 1 ITU= 1 0 1 0 Eigenvalues --- 0.00282 0.00310 0.00340 0.00504 0.00580 Eigenvalues --- 0.00862 0.01049 0.01213 0.01382 0.01483 Eigenvalues --- 0.01555 0.01745 0.01851 0.01898 0.01975 Eigenvalues --- 0.02079 0.02098 0.02146 0.02178 0.02340 Eigenvalues --- 0.02356 0.02497 0.02602 0.02708 0.03672 Eigenvalues --- 0.03869 0.04072 0.05198 0.05266 0.05390 Eigenvalues --- 0.05589 0.05691 0.05841 0.06431 0.08365 Eigenvalues --- 0.08686 0.09714 0.11897 0.13051 0.15175 Eigenvalues --- 0.15463 0.15669 0.15764 0.15984 0.15991 Eigenvalues --- 0.16005 0.16009 0.16040 0.16112 0.16409 Eigenvalues --- 0.16860 0.18459 0.21249 0.21551 0.22146 Eigenvalues --- 0.22725 0.23259 0.23556 0.23687 0.24460 Eigenvalues --- 0.24672 0.24979 0.25009 0.25221 0.25954 Eigenvalues --- 0.27301 0.28107 0.29025 0.30093 0.31047 Eigenvalues --- 0.33523 0.33599 0.33672 0.33756 0.33797 Eigenvalues --- 0.33905 0.34205 0.35027 0.35433 0.35868 Eigenvalues --- 0.36477 0.37053 0.37285 0.38347 0.38661 Eigenvalues --- 0.38746 0.38950 0.39115 0.39415 0.41117 Eigenvalues --- 0.42487 0.42796 0.42942 0.43468 0.44032 Eigenvalues --- 0.45516 0.46587 0.47411 0.49281 0.50784 Eigenvalues --- 0.54541 0.55804 0.57210 0.57368 0.57593 Eigenvalues --- 0.69296 0.71283 0.86896 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 24 23 22 21 RFO step: Lambda=-3.35409581D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.46596 -0.28512 -0.34001 0.15917 Iteration 1 RMS(Cart)= 0.01218160 RMS(Int)= 0.00005112 Iteration 2 RMS(Cart)= 0.00008131 RMS(Int)= 0.00001606 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001606 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86307 0.00024 0.00080 0.00018 0.00098 2.86404 R2 2.62846 0.00021 0.00101 -0.00043 0.00059 2.62905 R3 2.78465 -0.00023 -0.00096 -0.00076 -0.00172 2.78293 R4 2.03424 0.00002 -0.00045 0.00023 -0.00022 2.03403 R5 2.04680 0.00015 0.00037 0.00008 0.00045 2.04724 R6 2.04603 -0.00004 0.00024 -0.00020 0.00004 2.04607 R7 2.05072 -0.00012 -0.00014 -0.00019 -0.00033 2.05039 R8 1.79169 0.00042 0.00064 -0.00001 0.00063 1.79231 R9 2.58698 0.00026 -0.00036 0.00100 0.00065 2.58763 R10 2.43078 -0.00004 0.00018 -0.00005 0.00013 2.43091 R11 2.51312 0.00006 -0.00032 0.00033 0.00002 2.51313 R12 2.72151 -0.00015 -0.00020 -0.00032 -0.00053 2.72098 R13 2.58798 -0.00002 0.00016 0.00004 0.00019 2.58818 R14 2.58271 0.00034 -0.00002 0.00059 0.00058 2.58330 R15 2.02331 0.00006 0.00014 0.00008 0.00022 2.02354 R16 2.63940 0.00016 0.00103 -0.00050 0.00054 2.63995 R17 2.26828 0.00004 0.00021 -0.00014 0.00007 2.26835 R18 2.54384 0.00047 -0.00025 0.00127 0.00101 2.54485 R19 1.88155 0.00004 -0.00003 0.00012 0.00009 1.88164 R20 2.63905 0.00035 -0.00004 0.00082 0.00078 2.63983 R21 2.57215 -0.00032 -0.00048 -0.00041 -0.00088 2.57127 R22 2.61919 0.00045 -0.00063 0.00139 0.00077 2.61995 R23 2.62220 0.00009 0.00022 -0.00021 0.00001 2.62221 R24 2.60715 0.00021 0.00097 -0.00022 0.00075 2.60789 R25 2.61641 0.00005 -0.00095 0.00087 -0.00008 2.61633 R26 2.02865 0.00003 -0.00001 0.00009 0.00008 2.02873 R27 2.61517 0.00053 -0.00044 0.00128 0.00084 2.61601 R28 2.57024 0.00056 0.00054 0.00033 0.00087 2.57110 R29 2.61612 0.00017 0.00096 -0.00025 0.00071 2.61683 R30 2.03024 -0.00005 -0.00006 -0.00011 -0.00017 2.03006 R31 2.02836 -0.00005 -0.00003 -0.00004 -0.00007 2.02828 R32 2.68658 -0.00022 -0.00026 -0.00053 -0.00078 2.68580 R33 2.88183 0.00024 0.00041 0.00023 0.00064 2.88246 R34 2.05041 -0.00013 -0.00022 -0.00005 -0.00028 2.05013 R35 2.04889 0.00006 -0.00013 0.00021 0.00008 2.04898 R36 2.73894 0.00013 0.00029 0.00008 0.00037 2.73931 R37 2.04790 0.00001 0.00007 -0.00003 0.00004 2.04794 R38 2.04822 -0.00001 0.00013 -0.00003 0.00010 2.04832 R39 1.89226 0.00010 0.00011 0.00012 0.00024 1.89250 R40 1.89215 0.00011 0.00007 0.00020 0.00027 1.89242 A1 1.88640 0.00011 0.00068 -0.00104 -0.00037 1.88603 A2 1.95188 -0.00015 0.00032 -0.00100 -0.00068 1.95120 A3 1.92580 -0.00002 -0.00052 0.00052 0.00000 1.92581 A4 1.91419 -0.00002 0.00087 -0.00120 -0.00033 1.91386 A5 1.94536 -0.00003 -0.00055 0.00179 0.00123 1.94659 A6 1.84087 0.00009 -0.00082 0.00099 0.00018 1.84105 A7 1.91354 0.00006 0.00007 0.00004 0.00011 1.91365 A8 1.91832 -0.00017 0.00086 -0.00208 -0.00122 1.91710 A9 1.92861 0.00020 -0.00036 0.00264 0.00228 1.93090 A10 1.90522 -0.00005 -0.00028 -0.00095 -0.00123 1.90398 A11 1.89266 -0.00010 -0.00076 0.00020 -0.00056 1.89210 A12 1.90514 0.00006 0.00043 0.00016 0.00059 1.90573 A13 1.91719 -0.00054 -0.00002 -0.00325 -0.00327 1.91392 A14 2.10560 0.00009 -0.00020 0.00090 0.00069 2.10629 A15 2.03383 0.00010 0.00056 -0.00027 0.00028 2.03411 A16 2.11847 -0.00009 -0.00042 0.00021 -0.00020 2.11828 A17 2.13089 -0.00001 -0.00014 0.00006 -0.00009 2.13079 A18 2.10402 0.00005 -0.00013 0.00056 0.00044 2.10447 A19 2.13739 0.00007 -0.00078 0.00072 -0.00007 2.13733 A20 2.04159 -0.00013 0.00092 -0.00126 -0.00035 2.04124 A21 2.08635 0.00016 -0.00072 -0.00001 -0.00085 2.08551 A22 2.07028 0.00005 0.00257 -0.00001 0.00245 2.07273 A23 2.12069 -0.00020 -0.00009 -0.00004 -0.00022 2.12047 A24 2.04781 -0.00000 0.00047 -0.00066 -0.00018 2.04763 A25 2.14844 -0.00003 -0.00075 0.00058 -0.00017 2.14827 A26 2.08693 0.00004 0.00026 0.00008 0.00034 2.08728 A27 2.15123 -0.00004 0.00001 -0.00036 -0.00035 2.15088 A28 2.09218 -0.00008 -0.00045 0.00023 -0.00020 2.09198 A29 2.03977 0.00011 0.00042 0.00013 0.00056 2.04032 A30 2.06604 -0.00004 0.00016 -0.00059 -0.00042 2.06562 A31 2.12394 -0.00016 -0.00045 -0.00023 -0.00068 2.12326 A32 2.08699 0.00019 0.00082 0.00022 0.00105 2.08804 A33 2.07262 0.00014 -0.00032 0.00048 0.00016 2.07277 A34 2.08780 -0.00019 0.00010 -0.00037 -0.00027 2.08753 A35 2.11002 0.00028 -0.00021 0.00071 0.00049 2.11051 A36 2.08537 -0.00010 0.00011 -0.00034 -0.00023 2.08514 A37 2.11092 0.00011 0.00042 -0.00005 0.00037 2.11130 A38 2.06478 -0.00013 -0.00027 0.00010 -0.00018 2.06461 A39 2.10746 0.00003 -0.00016 -0.00003 -0.00019 2.10727 A40 2.08272 0.00010 0.00030 0.00021 0.00051 2.08323 A41 2.07569 -0.00008 -0.00044 -0.00024 -0.00068 2.07501 A42 2.12476 -0.00002 0.00014 0.00001 0.00015 2.12491 A43 2.09703 -0.00002 -0.00007 0.00035 0.00028 2.09731 A44 2.04835 0.00007 -0.00089 0.00010 -0.00080 2.04754 A45 2.13742 -0.00005 0.00108 -0.00071 0.00035 2.13777 A46 2.10472 -0.00007 -0.00040 0.00002 -0.00038 2.10434 A47 2.08752 0.00003 0.00058 -0.00022 0.00036 2.08788 A48 2.09094 0.00004 -0.00020 0.00021 0.00001 2.09095 A49 2.08892 0.00006 0.00021 -0.00023 -0.00001 2.08891 A50 2.08265 -0.00002 0.00051 -0.00043 0.00007 2.08272 A51 2.11148 -0.00004 -0.00069 0.00062 -0.00007 2.11140 A52 2.05582 0.00102 0.00049 0.00160 0.00209 2.05792 A53 1.93987 0.00058 0.00109 0.00041 0.00150 1.94137 A54 1.91931 -0.00007 0.00064 -0.00075 -0.00011 1.91919 A55 1.86415 -0.00049 -0.00174 -0.00061 -0.00235 1.86180 A56 1.93876 -0.00026 0.00013 -0.00045 -0.00033 1.93844 A57 1.91410 0.00014 -0.00024 0.00102 0.00078 1.91488 A58 1.88537 0.00009 0.00003 0.00039 0.00042 1.88578 A59 1.99201 0.00018 0.00021 0.00021 0.00042 1.99243 A60 1.89794 -0.00013 -0.00059 -0.00023 -0.00082 1.89712 A61 1.91552 0.00006 0.00062 0.00017 0.00078 1.91631 A62 1.89887 -0.00002 0.00026 -0.00040 -0.00014 1.89873 A63 1.89067 -0.00014 -0.00053 0.00002 -0.00051 1.89016 A64 1.86462 0.00004 0.00003 0.00023 0.00026 1.86488 A65 1.95347 -0.00005 -0.00002 -0.00066 -0.00068 1.95278 A66 1.95175 -0.00005 -0.00037 -0.00026 -0.00062 1.95113 A67 1.88284 0.00002 0.00012 -0.00048 -0.00036 1.88248 D1 1.06096 0.00007 -0.00236 0.00382 0.00146 1.06242 D2 -3.12794 -0.00007 -0.00212 0.00137 -0.00074 -3.12869 D3 -1.02422 0.00003 -0.00125 0.00191 0.00067 -1.02356 D4 -3.11347 0.00003 -0.00064 0.00102 0.00038 -3.11309 D5 -1.01919 -0.00010 -0.00040 -0.00142 -0.00182 -1.02101 D6 1.08453 -0.00001 0.00047 -0.00088 -0.00041 1.08412 D7 -1.07022 0.00004 -0.00179 0.00197 0.00018 -1.07004 D8 1.02406 -0.00009 -0.00155 -0.00048 -0.00202 1.02203 D9 3.12778 -0.00000 -0.00068 0.00006 -0.00061 3.12716 D10 -2.88055 0.00002 0.00077 0.00122 0.00199 -2.87856 D11 1.27057 0.00014 -0.00057 0.00383 0.00326 1.27383 D12 -0.76143 0.00005 0.00023 0.00229 0.00252 -0.75891 D13 -1.41532 0.00002 0.00777 0.00604 0.01380 -1.40152 D14 1.61190 0.00008 0.02265 0.00555 0.02820 1.64010 D15 0.67721 0.00006 0.00940 0.00329 0.01268 0.68989 D16 -2.57876 0.00012 0.02427 0.00280 0.02708 -2.55168 D17 2.77409 0.00007 0.00873 0.00535 0.01406 2.78815 D18 -0.48188 0.00013 0.02361 0.00485 0.02847 -0.45341 D19 0.06179 0.00007 -0.00439 -0.00125 -0.00565 0.05614 D20 -3.08143 -0.00020 -0.00650 -0.00132 -0.00784 -3.08928 D21 -0.00462 -0.00006 -0.00106 0.00078 -0.00027 -0.00489 D22 3.14043 -0.00004 0.00097 -0.00295 -0.00197 3.13846 D23 -0.00293 0.00003 0.00078 0.00198 0.00275 -0.00019 D24 -3.12360 0.00002 0.00019 0.00108 0.00125 -3.12235 D25 3.13793 0.00000 -0.00122 0.00243 0.00122 3.13915 D26 0.01726 -0.00001 -0.00181 0.00153 -0.00028 0.01698 D27 -0.02664 0.00000 0.00300 -0.00112 0.00188 -0.02476 D28 3.11159 -0.00001 0.00102 0.00250 0.00353 3.11512 D29 3.11569 0.00003 0.00501 -0.00158 0.00342 3.11911 D30 -0.02927 0.00002 0.00303 0.00204 0.00507 -0.02420 D31 -3.13183 -0.00002 -0.00166 -0.00292 -0.00459 -3.13642 D32 0.00899 -0.00005 -0.00377 -0.00244 -0.00621 0.00278 D33 3.08592 0.00005 0.00917 -0.00308 0.00603 3.09195 D34 0.06211 -0.00003 -0.00639 -0.00258 -0.00896 0.05315 D35 -0.07548 0.00006 0.00971 -0.00221 0.00745 -0.06803 D36 -3.09930 -0.00001 -0.00586 -0.00170 -0.00754 -3.10683 D37 -3.11624 -0.00010 -0.00695 0.00268 -0.00432 -3.12056 D38 0.02692 0.00016 -0.00491 0.00275 -0.00220 0.02471 D39 -0.09138 -0.00001 0.00817 0.00218 0.01035 -0.08103 D40 3.05178 0.00024 0.01021 0.00225 0.01246 3.06425 D41 -0.09292 -0.00008 0.00186 -0.00263 -0.00079 -0.09372 D42 -3.11431 -0.00000 -0.00344 0.00303 -0.00041 -3.11472 D43 3.05191 -0.00007 0.00376 -0.00613 -0.00238 3.04953 D44 0.03052 0.00002 -0.00153 -0.00047 -0.00200 0.02852 D45 -0.01276 -0.00001 0.00088 -0.00064 0.00024 -0.01252 D46 3.13021 -0.00005 -0.00029 -0.00046 -0.00075 3.12946 D47 -3.03274 0.00009 -0.00440 0.00515 0.00073 -3.03201 D48 0.11023 0.00005 -0.00557 0.00532 -0.00026 0.10997 D49 0.01031 0.00006 0.00300 0.00126 0.00426 0.01457 D50 -3.13736 0.00008 0.00086 0.00430 0.00516 -3.13220 D51 -0.00907 -0.00003 -0.00158 0.00026 -0.00132 -0.01038 D52 3.13876 -0.00004 0.00061 -0.00286 -0.00224 3.13651 D53 3.13117 0.00001 -0.00043 0.00009 -0.00034 3.13083 D54 -0.00419 -0.00001 0.00176 -0.00303 -0.00127 -0.00546 D55 -3.12619 0.00008 0.00014 0.00234 0.00248 -3.12371 D56 -0.01377 -0.00001 0.00386 -0.00723 -0.00338 -0.01715 D57 0.01677 0.00004 -0.00102 0.00252 0.00150 0.01827 D58 3.12919 -0.00005 0.00269 -0.00706 -0.00437 3.12482 D59 3.13956 -0.00003 0.00193 -0.00282 -0.00088 3.13868 D60 0.00557 0.00002 0.00208 -0.00104 0.00104 0.00661 D61 -0.00810 -0.00002 -0.00020 0.00022 0.00002 -0.00808 D62 3.14109 0.00004 -0.00005 0.00199 0.00195 -3.14015 D63 0.00796 0.00001 -0.00213 0.00313 0.00100 0.00896 D64 -3.13081 0.00007 0.00102 0.00135 0.00237 -3.12844 D65 -3.14146 -0.00005 -0.00229 0.00131 -0.00098 3.14075 D66 0.00296 0.00001 0.00086 -0.00048 0.00039 0.00335 D67 -0.01693 -0.00005 -0.00127 0.00078 -0.00049 -0.01742 D68 3.10667 -0.00005 0.00050 -0.00146 -0.00095 3.10572 D69 -3.12782 0.00004 -0.00513 0.01084 0.00571 -3.12211 D70 -0.00421 0.00004 -0.00336 0.00860 0.00525 0.00103 D71 1.79087 0.00014 0.00183 0.00510 0.00692 1.79779 D72 -1.38062 0.00005 0.00560 -0.00469 0.00091 -1.37971 D73 0.00451 0.00003 0.00286 -0.00364 -0.00077 0.00374 D74 -3.11879 0.00002 0.00104 -0.00135 -0.00031 -3.11910 D75 -3.13991 -0.00004 -0.00031 -0.00185 -0.00215 3.14113 D76 0.01998 -0.00005 -0.00213 0.00044 -0.00168 0.01830 D77 1.85751 0.00006 0.00187 0.00442 0.00629 1.86379 D78 -0.29673 0.00005 0.00052 0.00524 0.00575 -0.29098 D79 -2.33838 0.00026 0.00112 0.00552 0.00664 -2.33174 D80 3.05200 -0.00011 -0.00166 -0.00041 -0.00208 3.04993 D81 0.92862 -0.00010 -0.00170 0.00012 -0.00158 0.92704 D82 -1.10535 -0.00012 -0.00174 -0.00012 -0.00186 -1.10721 D83 -1.08812 0.00002 0.00001 -0.00140 -0.00139 -1.08951 D84 3.07168 0.00003 -0.00003 -0.00086 -0.00090 3.07079 D85 1.03771 0.00002 -0.00007 -0.00111 -0.00118 1.03653 D86 0.99473 0.00006 -0.00003 -0.00055 -0.00058 0.99415 D87 -1.12866 0.00006 -0.00007 -0.00001 -0.00008 -1.12874 D88 3.12056 0.00005 -0.00011 -0.00025 -0.00036 3.12019 D89 1.04934 0.00003 0.00058 -0.00082 -0.00024 1.04910 D90 -1.06563 0.00007 0.00070 0.00045 0.00115 -1.06448 D91 -3.11098 -0.00004 0.00015 -0.00126 -0.00111 -3.11209 D92 1.05723 0.00001 0.00027 0.00001 0.00028 1.05751 D93 -1.09012 -0.00007 0.00004 -0.00119 -0.00115 -1.09127 D94 3.07809 -0.00003 0.00016 0.00008 0.00024 3.07833 Item Value Threshold Converged? Maximum Force 0.001021 0.000450 NO RMS Force 0.000161 0.000300 YES Maximum Displacement 0.043377 0.001800 NO RMS Displacement 0.012174 0.001200 NO Predicted change in Energy=-1.645491D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 7.022884 -5.496655 2.356186 2 6 0 7.005245 -5.942739 3.804530 3 8 0 6.753692 -6.605369 1.560060 4 7 0 5.464820 -2.155050 1.946035 5 6 0 3.787908 -3.857311 1.725361 6 6 0 4.716154 -4.792343 1.906158 7 7 0 6.024831 -4.445600 2.095579 8 6 0 6.422262 -3.108324 2.168745 9 1 0 7.974246 -5.056484 2.111830 10 1 0 7.769893 -6.693491 3.963714 11 1 0 7.199236 -5.096878 4.451985 12 1 0 6.043017 -6.374150 4.060016 13 1 0 6.984099 -6.415311 0.659867 14 6 0 4.239766 -2.490269 1.741956 15 8 0 7.566583 -2.842664 2.415359 16 7 0 3.310944 -1.538875 1.528237 17 1 0 4.488068 -5.838510 1.894134 18 8 0 2.472687 -4.186501 1.531342 19 1 0 3.582882 -0.584846 1.613915 20 6 0 1.965046 -1.858766 1.334157 21 6 0 1.568184 -3.187122 1.345608 22 6 0 0.243852 -3.529221 1.162269 23 6 0 1.018301 -0.865184 1.129351 24 6 0 -0.695735 -2.529785 0.974793 25 1 0 -0.030732 -4.566950 1.177995 26 6 0 -0.314538 -1.198604 0.959785 27 8 0 1.452565 0.424105 1.146532 28 1 0 -1.729585 -2.790628 0.843815 29 1 0 -1.040187 -0.417582 0.835458 30 6 0 1.606346 1.090957 -0.099122 31 6 0 0.502460 2.121444 -0.314006 32 1 0 1.626487 0.366945 -0.906813 33 1 0 2.569662 1.587722 -0.069207 34 7 0 0.664660 2.923861 -1.510291 35 1 0 0.469628 2.779863 0.546148 36 1 0 -0.459153 1.623935 -0.365733 37 1 0 0.673555 2.361308 -2.338777 38 1 0 1.513966 3.454070 -1.489970 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515586 0.000000 3 O 1.391233 2.353721 0.000000 4 N 3.709731 4.491492 4.649248 0.000000 5 C 3.681095 4.361561 4.046606 2.399672 0.000000 6 C 2.453484 3.188599 2.749256 2.741788 1.329892 7 N 1.472665 2.474500 2.341500 2.362751 2.342429 8 C 2.469819 3.324089 3.565062 1.369315 2.774417 9 H 1.076360 2.142345 2.047742 3.839665 4.371820 10 H 2.138828 1.083354 2.611127 5.475567 5.376835 11 H 2.140863 1.082734 3.292003 4.235839 4.539622 12 H 2.152480 1.085021 2.609271 4.754369 4.107385 13 H 1.929490 3.180043 0.948450 4.702367 4.230164 14 C 4.142630 4.880741 4.825656 1.286381 1.439881 15 O 2.709756 3.443161 3.943384 2.260638 3.972907 16 N 5.488900 6.182506 6.125593 2.278905 2.375184 17 H 2.599164 3.161750 2.415105 3.811117 2.108045 18 O 4.806367 5.366175 4.917189 3.640278 1.369604 19 H 6.042388 6.724461 6.804677 2.473366 3.280775 20 C 6.313518 6.941555 6.746288 3.565193 2.733139 21 C 6.009074 6.572774 6.214491 4.075470 2.349583 22 C 7.159016 7.650036 7.211029 5.455378 3.603477 23 C 7.681840 8.293470 8.125881 4.701304 4.120530 24 C 8.383772 8.885987 8.511573 6.247894 4.735898 25 H 7.211518 7.635212 7.094331 6.050475 3.922399 26 C 8.617479 9.174891 8.919267 5.940409 4.948221 27 O 8.218705 8.856292 8.813992 4.836263 4.911150 28 H 9.285234 9.746738 9.329054 7.306046 5.688380 29 H 9.650011 10.201555 9.977891 6.824023 5.994511 30 C 8.874912 9.688111 9.406460 5.441237 5.707303 31 C 10.376960 11.148076 10.897124 6.929734 7.120302 32 H 8.611043 9.536241 8.999270 5.406663 5.426271 33 H 8.712182 9.559711 9.342770 5.143101 5.861142 34 N 11.237515 12.127116 11.717918 7.796350 8.136856 35 H 10.710843 11.376077 11.340196 7.159958 7.513561 36 H 10.681410 11.417656 11.111042 7.397192 7.242531 37 H 11.140209 12.115598 11.513918 7.855783 8.055287 38 H 11.191808 12.103135 11.745200 7.673174 8.304544 6 7 8 9 10 6 C 0.000000 7 N 1.367022 0.000000 8 C 2.411571 1.397001 0.000000 9 H 3.275247 2.042955 2.491430 0.000000 10 H 4.144059 3.404143 4.229829 2.480126 0.000000 11 H 3.569268 2.712202 3.125895 2.465481 1.764435 12 H 2.983585 2.752935 3.792934 3.043241 1.758793 13 H 3.054643 2.619394 3.678116 2.221486 3.407384 14 C 2.356576 2.671109 2.308122 4.546275 5.921578 15 O 3.490771 2.246922 1.200360 2.271414 4.155431 16 N 3.564056 4.016978 3.543122 5.870310 7.237669 17 H 1.070809 2.083848 3.357146 3.579441 3.972976 18 O 2.353864 3.605998 4.143415 5.600089 6.345221 19 H 4.367235 4.593532 3.838991 6.287094 7.769696 20 C 4.062223 4.873739 4.703690 6.851326 7.999087 21 C 3.577802 4.691261 4.924006 6.717087 7.590146 22 C 4.706414 5.927103 6.273986 7.936826 8.631455 23 C 5.449781 6.230434 5.942626 8.180308 9.358781 24 C 5.939289 7.077607 7.240587 9.101958 9.896311 25 H 4.807697 6.125891 6.689567 8.074118 8.551735 26 C 6.254474 7.212532 7.105849 9.214901 10.226212 27 O 6.199949 6.746876 6.182302 8.573272 9.924985 28 H 6.832495 8.027255 8.264924 10.045213 10.733415 29 H 7.308925 8.229661 8.043997 10.218050 11.260131 30 C 6.950200 7.415739 6.780135 9.123021 10.728168 31 C 8.395523 8.912281 8.280011 10.641191 12.199081 32 H 6.639058 7.177769 6.673530 8.878054 10.550509 33 H 7.015321 7.281858 6.473315 8.838096 10.577587 34 N 9.360904 9.800137 9.114414 11.412087 13.150762 35 H 8.787543 9.244908 8.528623 10.962618 12.438572 36 H 8.550667 9.216255 8.727641 11.040314 12.475612 37 H 9.248611 9.727984 9.125912 11.319525 13.117500 38 H 9.475812 9.777977 8.974551 11.275536 13.109245 11 12 13 14 15 11 H 0.000000 12 H 1.766892 0.000000 13 H 4.020536 3.528221 0.000000 14 C 4.785095 4.869255 4.910014 0.000000 15 O 3.060109 4.183006 4.023039 3.412530 0.000000 16 N 6.027147 6.103606 6.166503 1.346676 4.538426 17 H 3.800402 2.719526 2.843640 3.360882 4.327126 18 O 5.630205 4.891549 5.106849 2.458482 5.341831 19 H 6.441358 6.749201 6.817097 2.019537 4.648648 20 C 6.899490 6.666997 6.812317 2.395714 5.789151 21 C 6.708614 6.127748 6.342207 2.789274 6.102771 22 C 7.852207 7.079610 7.349344 4.169268 7.460830 23 C 8.194577 8.011571 8.161805 3.659784 6.960189 24 C 9.000633 8.349163 8.612569 4.994924 8.392796 25 H 7.954388 6.961498 7.272741 4.782031 7.888183 26 C 9.156899 8.764486 8.976308 4.798112 8.181302 27 O 8.627369 8.704993 8.809786 4.076346 7.047192 28 H 9.902602 9.143245 9.439304 6.044007 9.428213 29 H 10.142148 9.800523 10.019619 5.744186 9.080396 30 C 9.501700 9.628619 9.265007 4.811408 7.571025 31 C 10.939180 11.045586 10.762726 6.281906 9.055034 32 H 9.467080 9.466651 8.783934 4.691362 7.524836 33 H 9.303656 9.618008 9.168824 4.764406 7.125350 34 N 11.940757 12.099920 11.483250 7.257499 9.813261 35 H 11.071867 11.278559 11.269538 6.589248 9.245190 36 H 11.270787 11.217612 11.003787 6.591575 9.596740 37 H 12.013472 12.086518 11.218016 7.273792 9.858853 38 H 11.863719 12.161766 11.486898 7.294552 9.567373 16 17 18 19 20 16 N 0.000000 17 H 4.472847 0.000000 18 O 2.777159 2.631066 0.000000 19 H 0.995722 5.338433 3.769784 0.000000 20 C 1.396939 4.745268 2.390593 2.078107 0.000000 21 C 2.405678 3.982017 1.360655 3.301944 1.386420 22 C 3.674571 4.886902 2.352858 4.474645 2.404678 23 C 2.422639 6.112130 3.648011 2.624969 1.387615 24 C 4.164334 6.218091 3.618474 4.743187 2.767519 25 H 4.523131 4.748607 2.556698 5.394941 3.367756 26 C 3.685518 6.742904 4.125874 3.999308 2.402597 27 O 2.729938 6.999537 4.737765 2.403056 2.347198 28 H 5.238535 7.003710 4.481099 5.803519 3.841757 29 H 4.546381 7.814656 5.198970 4.691134 3.370035 30 C 3.531284 7.764979 5.591112 3.106365 3.299064 31 C 4.967835 9.171795 6.861289 4.530992 4.549470 32 H 3.521223 7.385229 5.233978 3.329783 3.176532 33 H 3.588445 7.917316 5.992730 2.929090 3.770049 34 N 6.012611 10.148285 7.942150 5.530615 5.714491 35 H 5.262041 9.604232 7.315264 4.706776 4.937014 36 H 5.272961 9.234179 6.779067 5.013558 4.571167 37 H 6.092705 9.985242 7.815914 5.724315 5.741726 38 H 6.104769 10.327123 8.271989 5.497941 6.033688 21 22 23 24 25 21 C 0.000000 22 C 1.380037 0.000000 23 C 2.395941 2.774518 0.000000 24 C 2.386404 1.384501 2.394306 0.000000 25 H 2.118621 1.073558 3.847845 2.152571 0.000000 26 C 2.765449 2.405115 1.384335 1.384767 3.387318 27 O 3.618557 4.134008 1.360569 3.656522 5.206899 28 H 3.359209 2.131053 3.367453 1.074263 2.480544 29 H 3.838516 3.381991 2.126992 2.144636 4.284109 30 C 4.515602 4.979312 2.383575 4.422968 6.026855 31 C 5.663123 5.846049 3.356981 4.972987 6.873499 32 H 4.208110 4.623082 2.456419 4.162234 5.606792 33 H 5.079743 5.754045 3.140065 5.357855 6.796878 34 N 6.805632 6.997280 4.631375 6.145614 7.988912 35 H 6.119711 6.343116 3.731962 5.452904 7.390890 36 H 5.494092 5.420703 3.257892 4.371083 6.394818 37 H 6.720129 6.865880 4.749423 6.064445 7.801569 38 H 7.221417 7.577197 5.075675 6.838446 8.593073 26 27 28 29 30 26 C 0.000000 27 O 2.406390 0.000000 28 H 2.133154 4.533456 0.000000 29 H 1.073321 2.649342 2.471171 0.000000 30 C 3.170674 1.421265 5.204255 3.186419 0.000000 31 C 3.648664 2.432454 5.518244 3.185542 1.525334 32 H 3.114917 2.061490 4.929318 3.280569 1.084880 33 H 4.140174 2.019884 6.203795 4.227371 1.084272 34 N 4.904572 3.732062 6.627941 4.424283 2.497540 35 H 4.076053 2.622255 5.996291 3.547801 2.135627 36 H 3.121640 2.716837 4.750301 2.438903 2.149752 37 H 4.952758 4.062880 6.515091 4.553560 2.738603 38 H 5.567055 4.016914 7.413732 5.188544 2.743591 31 32 33 34 35 31 C 0.000000 32 H 2.166362 0.000000 33 H 2.148979 1.755408 0.000000 34 N 1.449579 2.797699 2.736973 0.000000 35 H 1.083724 3.044929 2.491988 2.070679 0.000000 36 H 1.083923 2.494531 3.043510 2.064650 1.740785 37 H 2.046096 2.633645 3.056895 1.001466 2.922253 38 H 2.044976 3.143736 2.572220 1.001426 2.385576 36 37 38 36 H 0.000000 37 H 2.391579 0.000000 38 H 2.916591 1.618917 0.000000 Stoichiometry C14H16N4O4 Framework group C1[X(C14H16N4O4)] Deg. of freedom 108 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.861744 -0.360910 0.341489 2 6 0 5.547101 0.111139 -0.925183 3 8 0 5.192125 0.521398 1.365162 4 7 0 1.445052 -1.627118 -0.354961 5 6 0 1.353191 0.726839 0.102070 6 6 0 2.668922 0.738626 0.295272 7 7 0 3.398339 -0.412240 0.184793 8 6 0 2.804765 -1.619029 -0.193282 9 1 0 5.161144 -1.367870 0.575888 10 1 0 6.620819 0.108316 -0.781039 11 1 0 5.298245 -0.549807 -1.745873 12 1 0 5.237420 1.120843 -1.173914 13 1 0 4.976344 0.133091 2.203144 14 6 0 0.761908 -0.545123 -0.223127 15 8 0 3.489956 -2.590884 -0.357219 16 7 0 -0.574217 -0.571286 -0.389324 17 1 0 3.203241 1.628579 0.558178 18 8 0 0.606289 1.869638 0.211431 19 1 0 -0.996454 -1.420564 -0.692482 20 6 0 -1.348598 0.586792 -0.286220 21 6 0 -0.737141 1.795637 0.008693 22 6 0 -1.478821 2.954997 0.110167 23 6 0 -2.722747 0.544848 -0.474453 24 6 0 -2.847102 2.905670 -0.095299 25 1 0 -0.974680 3.874905 0.338500 26 6 0 -3.472287 1.705605 -0.389523 27 8 0 -3.274355 -0.660363 -0.781606 28 1 0 -3.426875 3.807643 -0.029353 29 1 0 -4.529443 1.663229 -0.570203 30 6 0 -3.956029 -1.362135 0.249332 31 6 0 -5.466497 -1.319343 0.041249 32 1 0 -3.684061 -0.954505 1.217235 33 1 0 -3.610065 -2.388902 0.208032 34 7 0 -6.218834 -2.116536 0.989802 35 1 0 -5.689117 -1.666857 -0.960814 36 1 0 -5.816821 -0.295502 0.103802 37 1 0 -6.067813 -1.815624 1.932976 38 1 0 -5.976841 -3.086709 0.934498 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6135010 0.1331024 0.1142873 Standard basis: 6-31G(d) (6D, 7F) There are 362 symmetry adapted cartesian basis functions of A symmetry. There are 362 symmetry adapted basis functions of A symmetry. 362 basis functions, 680 primitive gaussians, 362 cartesian basis functions 80 alpha electrons 80 beta electrons nuclear repulsion energy 1793.9572350872 Hartrees. NAtoms= 38 NActive= 38 NUniq= 38 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 362 RedAO= T EigKep= 2.94D-04 NBF= 362 NBsUse= 362 1.00D-06 EigRej= -1.00D+00 NBFU= 362 Initial guess from the checkpoint file: "gau.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999999 -0.001310 0.000057 0.000410 Ang= -0.16 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1056.70427936 A.U. after 11 cycles NFock= 11 Conv=0.72D-08 -V/T= 2.0014 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000205811 0.000017176 0.000214555 2 6 0.000005943 0.000041362 0.000004553 3 8 0.000100156 -0.000111160 -0.000178608 4 7 -0.000127318 0.000024528 -0.000044337 5 6 -0.000052071 -0.000036485 -0.000017387 6 6 -0.000226595 0.000050808 0.000104156 7 7 -0.000012403 0.000013001 -0.000082768 8 6 0.000143538 -0.000036048 -0.000047455 9 1 0.000017793 -0.000041911 0.000012498 10 1 0.000002206 -0.000000138 0.000012224 11 1 0.000044281 0.000003486 0.000053094 12 1 0.000036080 0.000043300 -0.000021950 13 1 0.000038371 -0.000046594 -0.000086971 14 6 0.000097681 0.000039574 0.000367790 15 8 -0.000170364 0.000067089 -0.000052878 16 7 0.000124021 -0.000110267 -0.000322215 17 1 0.000054940 0.000008359 0.000015448 18 8 0.000110837 0.000022787 -0.000190198 19 1 -0.000005811 -0.000048502 0.000146320 20 6 -0.000027538 0.000155225 -0.000064034 21 6 -0.000146742 -0.000081867 0.000110359 22 6 0.000201073 -0.000023443 0.000104163 23 6 0.000192806 -0.000158715 0.000609636 24 6 0.000071174 0.000264677 -0.000228991 25 1 -0.000008128 -0.000006268 0.000010063 26 6 -0.000081180 -0.000157418 0.000018376 27 8 -0.000175442 -0.000030958 -0.000549433 28 1 -0.000003031 -0.000021468 0.000002953 29 1 0.000010044 0.000019000 0.000020359 30 6 -0.000005820 0.000091750 0.000160568 31 6 0.000019405 -0.000021858 0.000002794 32 1 -0.000098600 0.000079409 -0.000059322 33 1 0.000061272 -0.000009043 -0.000017128 34 7 -0.000030589 0.000010367 0.000012632 35 1 -0.000006655 0.000001280 0.000002400 36 1 0.000024089 -0.000006561 0.000002297 37 1 0.000023804 -0.000001001 -0.000016439 38 1 0.000004584 -0.000003474 -0.000007122 ------------------------------------------------------------------- Cartesian Forces: Max 0.000609636 RMS 0.000125216 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000538558 RMS 0.000075323 Search for a local minimum. Step number 25 out of a maximum of 211 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 21 22 23 24 25 DE= -2.04D-05 DEPred=-1.65D-05 R= 1.24D+00 TightC=F SS= 1.41D+00 RLast= 6.40D-02 DXNew= 4.1692D+00 1.9189D-01 Trust test= 1.24D+00 RLast= 6.40D-02 DXMaxT set to 2.48D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 -1 0 1 1 1 1 0 1 1 ITU= 1 1 0 1 0 Eigenvalues --- 0.00260 0.00283 0.00311 0.00492 0.00552 Eigenvalues --- 0.00862 0.01085 0.01178 0.01401 0.01490 Eigenvalues --- 0.01532 0.01809 0.01852 0.01897 0.02003 Eigenvalues --- 0.02068 0.02115 0.02146 0.02252 0.02338 Eigenvalues --- 0.02364 0.02499 0.02682 0.02740 0.03660 Eigenvalues --- 0.03874 0.04043 0.05193 0.05255 0.05389 Eigenvalues --- 0.05556 0.05682 0.05842 0.06504 0.08401 Eigenvalues --- 0.08732 0.09719 0.11953 0.13101 0.14987 Eigenvalues --- 0.15431 0.15651 0.15807 0.15976 0.15988 Eigenvalues --- 0.16008 0.16014 0.16036 0.16095 0.16528 Eigenvalues --- 0.17001 0.18484 0.21261 0.21513 0.22156 Eigenvalues --- 0.22776 0.23377 0.23553 0.23725 0.24442 Eigenvalues --- 0.24816 0.24989 0.25019 0.25306 0.25949 Eigenvalues --- 0.27189 0.28030 0.29040 0.30017 0.31278 Eigenvalues --- 0.33511 0.33605 0.33670 0.33753 0.33846 Eigenvalues --- 0.33926 0.34173 0.34996 0.35417 0.36174 Eigenvalues --- 0.36462 0.36838 0.37378 0.37983 0.38608 Eigenvalues --- 0.38735 0.38951 0.39078 0.39391 0.41101 Eigenvalues --- 0.42553 0.42809 0.42967 0.43393 0.44006 Eigenvalues --- 0.44925 0.46745 0.47394 0.49225 0.50994 Eigenvalues --- 0.54460 0.56593 0.57104 0.57496 0.58129 Eigenvalues --- 0.68402 0.70363 0.87256 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 25 24 23 22 21 RFO step: Lambda=-1.35918636D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.95963 0.32510 -0.19222 -0.16755 0.07505 Iteration 1 RMS(Cart)= 0.00715777 RMS(Int)= 0.00002053 Iteration 2 RMS(Cart)= 0.00003212 RMS(Int)= 0.00001147 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001147 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86404 0.00002 0.00044 -0.00015 0.00029 2.86433 R2 2.62905 0.00025 0.00054 0.00004 0.00058 2.62963 R3 2.78293 0.00010 -0.00048 0.00014 -0.00034 2.78260 R4 2.03403 -0.00000 -0.00022 0.00014 -0.00008 2.03394 R5 2.04724 0.00000 0.00018 -0.00012 0.00006 2.04730 R6 2.04607 0.00004 0.00012 -0.00000 0.00011 2.04618 R7 2.05039 -0.00005 -0.00005 -0.00012 -0.00017 2.05022 R8 1.79231 0.00008 0.00033 -0.00013 0.00020 1.79251 R9 2.58763 -0.00005 -0.00025 0.00028 0.00003 2.58766 R10 2.43091 -0.00021 0.00013 -0.00028 -0.00015 2.43075 R11 2.51313 -0.00008 -0.00016 0.00005 -0.00011 2.51302 R12 2.72098 -0.00001 -0.00011 -0.00001 -0.00012 2.72086 R13 2.58818 -0.00014 0.00013 -0.00021 -0.00008 2.58809 R14 2.58330 0.00005 -0.00006 0.00016 0.00011 2.58341 R15 2.02354 -0.00002 0.00007 -0.00003 0.00004 2.02357 R16 2.63995 0.00005 0.00054 -0.00028 0.00027 2.64022 R17 2.26835 -0.00016 0.00013 -0.00027 -0.00013 2.26822 R18 2.54485 -0.00008 -0.00015 0.00019 0.00003 2.54488 R19 1.88164 -0.00004 -0.00002 0.00005 0.00004 1.88168 R20 2.63983 -0.00000 -0.00006 0.00005 -0.00000 2.63983 R21 2.57127 -0.00004 -0.00025 -0.00002 -0.00027 2.57100 R22 2.61995 0.00007 -0.00041 0.00056 0.00015 2.62010 R23 2.62221 -0.00000 0.00018 -0.00031 -0.00013 2.62208 R24 2.60789 -0.00019 0.00058 -0.00054 0.00004 2.60793 R25 2.61633 0.00004 -0.00055 0.00062 0.00007 2.61640 R26 2.02873 0.00001 -0.00001 0.00004 0.00003 2.02876 R27 2.61601 -0.00001 -0.00035 0.00037 0.00003 2.61604 R28 2.57110 0.00004 0.00029 -0.00021 0.00008 2.57118 R29 2.61683 -0.00022 0.00058 -0.00056 0.00002 2.61685 R30 2.03006 0.00001 -0.00003 0.00001 -0.00002 2.03004 R31 2.02828 0.00000 -0.00000 -0.00000 -0.00000 2.02828 R32 2.68580 -0.00001 -0.00011 -0.00007 -0.00019 2.68562 R33 2.88246 -0.00004 0.00020 -0.00019 0.00001 2.88248 R34 2.05013 -0.00001 -0.00012 0.00012 -0.00001 2.05012 R35 2.04898 0.00005 -0.00007 0.00011 0.00004 2.04902 R36 2.73931 0.00001 0.00016 -0.00006 0.00010 2.73941 R37 2.04794 0.00000 0.00004 -0.00002 0.00002 2.04796 R38 2.04832 -0.00002 0.00010 -0.00010 -0.00000 2.04832 R39 1.89250 0.00001 0.00006 0.00001 0.00007 1.89257 R40 1.89242 0.00000 0.00004 0.00002 0.00006 1.89248 A1 1.88603 0.00010 0.00036 -0.00008 0.00028 1.88632 A2 1.95120 -0.00006 0.00020 -0.00011 0.00009 1.95129 A3 1.92581 -0.00004 -0.00020 -0.00033 -0.00053 1.92528 A4 1.91386 0.00006 0.00047 0.00022 0.00069 1.91456 A5 1.94659 -0.00009 -0.00034 0.00003 -0.00031 1.94627 A6 1.84105 0.00003 -0.00051 0.00028 -0.00023 1.84081 A7 1.91365 0.00001 0.00001 -0.00004 -0.00002 1.91362 A8 1.91710 0.00005 0.00057 -0.00049 0.00008 1.91719 A9 1.93090 -0.00003 -0.00033 0.00082 0.00049 1.93139 A10 1.90398 -0.00004 -0.00006 -0.00035 -0.00041 1.90358 A11 1.89210 0.00001 -0.00041 0.00028 -0.00013 1.89197 A12 1.90573 -0.00001 0.00020 -0.00024 -0.00003 1.90570 A13 1.91392 0.00010 0.00019 -0.00034 -0.00015 1.91377 A14 2.10629 -0.00002 -0.00013 0.00026 0.00012 2.10641 A15 2.03411 0.00001 0.00031 -0.00027 0.00004 2.03415 A16 2.11828 -0.00001 -0.00024 0.00019 -0.00005 2.11823 A17 2.13079 0.00000 -0.00007 0.00008 0.00001 2.13081 A18 2.10447 -0.00003 -0.00009 0.00018 0.00010 2.10456 A19 2.13733 0.00007 -0.00049 0.00061 0.00011 2.13744 A20 2.04124 -0.00004 0.00059 -0.00081 -0.00022 2.04102 A21 2.08551 0.00006 -0.00037 -0.00009 -0.00055 2.08496 A22 2.07273 -0.00002 0.00136 -0.00035 0.00093 2.07366 A23 2.12047 -0.00004 -0.00004 0.00004 -0.00006 2.12041 A24 2.04763 0.00002 0.00027 -0.00030 -0.00002 2.04761 A25 2.14827 -0.00013 -0.00035 -0.00010 -0.00045 2.14782 A26 2.08728 0.00011 0.00007 0.00040 0.00047 2.08775 A27 2.15088 0.00007 -0.00000 0.00006 0.00005 2.15093 A28 2.09198 -0.00009 -0.00023 0.00003 -0.00020 2.09179 A29 2.04032 0.00002 0.00023 -0.00009 0.00014 2.04046 A30 2.06562 -0.00005 0.00017 -0.00038 -0.00021 2.06540 A31 2.12326 0.00003 -0.00027 0.00007 -0.00020 2.12306 A32 2.08804 0.00001 0.00038 -0.00035 0.00003 2.08807 A33 2.07277 0.00000 -0.00022 0.00014 -0.00008 2.07269 A34 2.08753 -0.00010 0.00010 -0.00016 -0.00006 2.08748 A35 2.11051 0.00015 -0.00020 0.00030 0.00010 2.11061 A36 2.08514 -0.00006 0.00010 -0.00015 -0.00005 2.08509 A37 2.11130 0.00004 0.00024 -0.00011 0.00012 2.11142 A38 2.06461 -0.00007 -0.00012 0.00007 -0.00004 2.06457 A39 2.10727 0.00002 -0.00013 0.00004 -0.00009 2.10718 A40 2.08323 -0.00000 0.00017 -0.00007 0.00010 2.08332 A41 2.07501 0.00001 -0.00025 0.00009 -0.00015 2.07485 A42 2.12491 -0.00000 0.00008 -0.00002 0.00006 2.12497 A43 2.09731 -0.00001 -0.00003 0.00021 0.00018 2.09749 A44 2.04754 0.00026 -0.00060 0.00031 -0.00029 2.04725 A45 2.13777 -0.00025 0.00069 -0.00046 0.00023 2.13800 A46 2.10434 0.00002 -0.00020 0.00016 -0.00003 2.10431 A47 2.08788 -0.00003 0.00033 -0.00032 0.00001 2.08789 A48 2.09095 0.00001 -0.00014 0.00016 0.00002 2.09097 A49 2.08891 0.00003 0.00009 -0.00018 -0.00009 2.08882 A50 2.08272 -0.00004 0.00032 -0.00028 0.00004 2.08276 A51 2.11140 0.00001 -0.00040 0.00047 0.00007 2.11147 A52 2.05792 0.00054 -0.00011 0.00107 0.00096 2.05888 A53 1.94137 -0.00004 0.00053 -0.00035 0.00019 1.94155 A54 1.91919 0.00010 0.00029 -0.00010 0.00018 1.91938 A55 1.86180 0.00000 -0.00085 0.00084 -0.00001 1.86179 A56 1.93844 -0.00010 0.00009 -0.00038 -0.00029 1.93815 A57 1.91488 0.00003 -0.00010 0.00008 -0.00002 1.91486 A58 1.88578 0.00002 -0.00000 -0.00004 -0.00004 1.88574 A59 1.99243 0.00001 0.00008 -0.00008 0.00001 1.99243 A60 1.89712 0.00001 -0.00032 0.00032 0.00000 1.89712 A61 1.91631 -0.00002 0.00034 -0.00034 -0.00000 1.91630 A62 1.89873 -0.00001 0.00015 -0.00010 0.00005 1.89878 A63 1.89016 0.00001 -0.00025 0.00015 -0.00010 1.89006 A64 1.86488 0.00000 0.00000 0.00005 0.00005 1.86493 A65 1.95278 0.00001 0.00000 -0.00013 -0.00013 1.95265 A66 1.95113 -0.00000 -0.00018 0.00000 -0.00018 1.95095 A67 1.88248 -0.00001 0.00009 -0.00029 -0.00020 1.88229 D1 1.06242 -0.00007 -0.00096 -0.00027 -0.00122 1.06120 D2 -3.12869 -0.00008 -0.00067 -0.00102 -0.00169 -3.13037 D3 -1.02356 -0.00007 -0.00026 -0.00110 -0.00136 -1.02492 D4 -3.11309 0.00004 -0.00001 -0.00011 -0.00012 -3.11320 D5 -1.02101 0.00003 0.00028 -0.00086 -0.00058 -1.02159 D6 1.08412 0.00004 0.00070 -0.00095 -0.00025 1.08387 D7 -1.07004 0.00000 -0.00064 -0.00005 -0.00069 -1.07073 D8 1.02203 -0.00000 -0.00035 -0.00080 -0.00115 1.02088 D9 3.12716 0.00001 0.00006 -0.00088 -0.00083 3.12634 D10 -2.87856 0.00004 -0.00003 -0.00048 -0.00051 -2.87907 D11 1.27383 0.00002 -0.00079 -0.00044 -0.00123 1.27260 D12 -0.75891 0.00000 -0.00025 -0.00093 -0.00118 -0.76009 D13 -1.40152 -0.00003 0.00359 0.00314 0.00673 -1.39479 D14 1.64010 -0.00005 0.01155 -0.00119 0.01037 1.65048 D15 0.68989 0.00009 0.00449 0.00312 0.00760 0.69749 D16 -2.55168 0.00008 0.01245 -0.00121 0.01125 -2.54043 D17 2.78815 0.00003 0.00404 0.00343 0.00746 2.79562 D18 -0.45341 0.00002 0.01200 -0.00090 0.01111 -0.44230 D19 0.05614 -0.00003 -0.00213 0.00019 -0.00195 0.05419 D20 -3.08928 -0.00001 -0.00332 0.00086 -0.00247 -3.09175 D21 -0.00489 -0.00001 -0.00060 -0.00029 -0.00088 -0.00578 D22 3.13846 0.00008 0.00049 0.00085 0.00135 3.13981 D23 -0.00019 -0.00006 0.00050 -0.00121 -0.00072 -0.00090 D24 -3.12235 -0.00002 0.00009 0.00033 0.00041 -3.12194 D25 3.13915 -0.00006 -0.00056 -0.00109 -0.00165 3.13750 D26 0.01698 -0.00002 -0.00096 0.00045 -0.00052 0.01646 D27 -0.02476 0.00005 0.00148 0.00080 0.00228 -0.02247 D28 3.11512 -0.00003 0.00042 -0.00031 0.00012 3.11524 D29 3.11911 0.00005 0.00255 0.00068 0.00323 3.12234 D30 -0.02420 -0.00003 0.00148 -0.00042 0.00106 -0.02314 D31 -3.13642 -0.00003 -0.00080 -0.00216 -0.00297 -3.13939 D32 0.00278 -0.00004 -0.00192 -0.00204 -0.00395 -0.00117 D33 3.09195 0.00001 0.00501 -0.00327 0.00170 3.09365 D34 0.05315 0.00002 -0.00331 0.00120 -0.00210 0.05105 D35 -0.06803 -0.00003 0.00538 -0.00472 0.00063 -0.06740 D36 -3.10683 -0.00001 -0.00294 -0.00024 -0.00317 -3.11000 D37 -3.12056 0.00003 -0.00398 0.00380 -0.00021 -3.12077 D38 0.02471 0.00001 -0.00284 0.00316 0.00030 0.02501 D39 -0.08103 0.00002 0.00411 -0.00062 0.00348 -0.07754 D40 3.06425 0.00000 0.00525 -0.00127 0.00399 3.06824 D41 -0.09372 -0.00011 0.00102 -0.00427 -0.00325 -0.09697 D42 -3.11472 -0.00001 -0.00174 0.00210 0.00036 -3.11436 D43 3.04953 -0.00003 0.00205 -0.00320 -0.00116 3.04837 D44 0.02852 0.00007 -0.00072 0.00317 0.00245 0.03097 D45 -0.01252 -0.00004 0.00043 -0.00348 -0.00304 -0.01556 D46 3.12946 -0.00006 -0.00017 -0.00263 -0.00279 3.12667 D47 -3.03201 0.00006 -0.00233 0.00298 0.00064 -3.03137 D48 0.10997 0.00004 -0.00293 0.00383 0.00089 0.11086 D49 0.01457 0.00006 0.00158 0.00179 0.00336 0.01794 D50 -3.13220 0.00002 0.00040 0.00153 0.00193 -3.13027 D51 -0.01038 -0.00003 -0.00085 0.00087 0.00002 -0.01037 D52 3.13651 0.00001 0.00036 0.00113 0.00149 3.13800 D53 3.13083 -0.00001 -0.00026 0.00003 -0.00023 3.13060 D54 -0.00546 0.00003 0.00095 0.00030 0.00124 -0.00422 D55 -3.12371 -0.00000 -0.00004 -0.00161 -0.00165 -3.12536 D56 -0.01715 0.00011 0.00205 0.00038 0.00243 -0.01472 D57 0.01827 -0.00002 -0.00064 -0.00076 -0.00140 0.01687 D58 3.12482 0.00009 0.00145 0.00123 0.00268 3.12751 D59 3.13868 0.00004 0.00112 0.00047 0.00159 3.14026 D60 0.00661 0.00002 0.00110 -0.00005 0.00105 0.00766 D61 -0.00808 0.00000 -0.00006 0.00021 0.00015 -0.00793 D62 -3.14015 -0.00002 -0.00007 -0.00031 -0.00038 -3.14053 D63 0.00896 -0.00005 -0.00115 -0.00025 -0.00141 0.00756 D64 -3.12844 -0.00001 0.00042 -0.00070 -0.00028 -3.12872 D65 3.14075 -0.00003 -0.00114 0.00028 -0.00086 3.13989 D66 0.00335 0.00001 0.00043 -0.00016 0.00027 0.00362 D67 -0.01742 -0.00002 -0.00056 0.00072 0.00017 -0.01726 D68 3.10572 0.00003 0.00040 0.00093 0.00133 3.10705 D69 -3.12211 -0.00015 -0.00272 -0.00140 -0.00412 -3.12623 D70 0.00103 -0.00010 -0.00177 -0.00118 -0.00295 -0.00192 D71 1.79779 0.00010 0.00331 0.00246 0.00577 1.80356 D72 -1.37971 0.00022 0.00542 0.00452 0.00995 -1.36976 D73 0.00374 0.00006 0.00146 -0.00021 0.00125 0.00499 D74 -3.11910 0.00000 0.00048 -0.00042 0.00006 -3.11904 D75 3.14113 0.00002 -0.00012 0.00023 0.00012 3.14125 D76 0.01830 -0.00003 -0.00110 0.00003 -0.00107 0.01723 D77 1.86379 0.00004 -0.00110 0.00233 0.00123 1.86502 D78 -0.29098 0.00013 -0.00178 0.00312 0.00134 -0.28964 D79 -2.33174 0.00006 -0.00145 0.00275 0.00130 -2.33044 D80 3.04993 -0.00001 -0.00075 0.00023 -0.00052 3.04941 D81 0.92704 -0.00001 -0.00076 0.00018 -0.00058 0.92646 D82 -1.10721 -0.00001 -0.00077 0.00013 -0.00064 -1.10785 D83 -1.08951 0.00001 0.00006 -0.00041 -0.00035 -1.08987 D84 3.07079 0.00001 0.00005 -0.00047 -0.00042 3.07037 D85 1.03653 0.00001 0.00004 -0.00052 -0.00048 1.03606 D86 0.99415 -0.00001 0.00004 -0.00064 -0.00060 0.99355 D87 -1.12874 -0.00001 0.00003 -0.00070 -0.00066 -1.12940 D88 3.12019 -0.00001 0.00002 -0.00075 -0.00072 3.11947 D89 1.04910 -0.00002 0.00036 -0.00093 -0.00058 1.04852 D90 -1.06448 -0.00001 0.00037 -0.00047 -0.00011 -1.06459 D91 -3.11209 -0.00001 0.00011 -0.00065 -0.00054 -3.11263 D92 1.05751 0.00000 0.00012 -0.00019 -0.00007 1.05745 D93 -1.09127 -0.00000 0.00006 -0.00056 -0.00051 -1.09177 D94 3.07833 0.00001 0.00007 -0.00010 -0.00003 3.07830 Item Value Threshold Converged? Maximum Force 0.000539 0.000450 NO RMS Force 0.000075 0.000300 YES Maximum Displacement 0.036258 0.001800 NO RMS Displacement 0.007149 0.001200 NO Predicted change in Energy=-6.134425D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 7.023536 -5.498426 2.360857 2 6 0 6.998714 -5.950358 3.807443 3 8 0 6.759777 -6.604262 1.558401 4 7 0 5.468668 -2.155820 1.943380 5 6 0 3.790605 -3.857288 1.726413 6 6 0 4.717979 -4.792565 1.909968 7 7 0 6.026894 -4.446495 2.099400 8 6 0 6.425752 -3.109214 2.167212 9 1 0 7.976015 -5.056840 2.123706 10 1 0 7.762554 -6.701820 3.967374 11 1 0 7.190015 -5.107209 4.459324 12 1 0 6.035416 -6.382646 4.056953 13 1 0 6.994436 -6.409807 0.660134 14 6 0 4.243292 -2.490566 1.740983 15 8 0 7.570775 -2.843258 2.409870 16 7 0 3.315409 -1.538831 1.524614 17 1 0 4.489374 -5.838652 1.899268 18 8 0 2.475611 -4.186056 1.530459 19 1 0 3.587948 -0.584920 1.609900 20 6 0 1.969065 -1.858104 1.332637 21 6 0 1.571550 -3.186336 1.345438 22 6 0 0.247006 -3.527879 1.162433 23 6 0 1.022558 -0.864294 1.128306 24 6 0 -0.692114 -2.528177 0.973753 25 1 0 -0.027954 -4.565514 1.178871 26 6 0 -0.310462 -1.197115 0.958875 27 8 0 1.458320 0.424586 1.140982 28 1 0 -1.726040 -2.788671 0.842783 29 1 0 -1.035676 -0.415830 0.833681 30 6 0 1.602536 1.091607 -0.105613 31 6 0 0.499155 2.124668 -0.310552 32 1 0 1.613865 0.368067 -0.913895 33 1 0 2.567215 1.586199 -0.084016 34 7 0 0.653116 2.927609 -1.507638 35 1 0 0.474914 2.782512 0.550339 36 1 0 -0.463933 1.629291 -0.354710 37 1 0 0.654368 2.365451 -2.336483 38 1 0 1.503742 3.455964 -1.493848 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515741 0.000000 3 O 1.391538 2.354330 0.000000 4 N 3.710110 4.496030 4.647990 0.000000 5 C 3.680720 4.359311 4.048466 2.399576 0.000000 6 C 2.452985 3.184753 2.752233 2.741729 1.329834 7 N 1.472486 2.474560 2.342169 2.362869 2.342493 8 C 2.470462 3.330276 3.563368 1.369332 2.774513 9 H 1.076316 2.142069 2.047760 3.838648 4.372005 10 H 2.138972 1.083386 2.611174 5.479469 5.374909 11 H 2.141105 1.082794 3.292662 4.243078 4.537301 12 H 2.152897 1.084929 2.610857 4.759669 4.104635 13 H 1.929746 3.180670 0.948558 4.697988 4.232829 14 C 4.142610 4.881881 4.825819 1.286299 1.439815 15 O 2.711419 3.454639 3.940543 2.260318 3.973042 16 N 5.488889 6.183818 6.125635 2.278720 2.375242 17 H 2.598229 3.154425 2.420140 3.811065 2.108070 18 O 4.805777 5.362450 4.919611 3.640159 1.369560 19 H 6.042330 6.726845 6.804090 2.473064 3.280707 20 C 6.313229 6.940358 6.747437 3.564950 2.733094 21 C 6.008409 6.569276 6.216532 4.075172 2.349366 22 C 7.158257 7.645263 7.213675 5.455106 3.603287 23 C 7.681542 8.292180 8.126985 4.701093 4.120415 24 C 8.383179 8.882001 8.513927 6.247724 4.735799 25 H 7.210473 7.628974 7.097452 6.050120 3.922088 26 C 8.617097 9.172334 8.921040 5.940262 4.948169 27 O 8.218382 8.856969 8.813875 4.835828 4.910879 28 H 9.284525 9.742013 9.331663 7.305864 5.688244 29 H 9.649660 10.199297 9.979528 6.823891 5.994462 30 C 8.882525 9.696392 9.412358 5.448957 5.712751 31 C 10.383426 11.153842 10.903329 6.935333 7.125073 32 H 8.625792 9.550399 9.011439 5.421581 5.437192 33 H 8.719410 9.569813 9.346591 5.150871 5.865653 34 N 11.249248 12.138163 11.728106 7.806428 8.144799 35 H 10.711506 11.376805 11.341394 7.159977 7.514246 36 H 10.688351 11.422158 11.119055 7.402975 7.248083 37 H 11.156696 12.130590 11.528308 7.869981 8.066324 38 H 11.203034 12.115168 11.753735 7.682922 8.311647 6 7 8 9 10 6 C 0.000000 7 N 1.367080 0.000000 8 C 2.411708 1.397142 0.000000 9 H 3.275718 2.042593 2.489670 0.000000 10 H 4.140967 3.404164 4.234907 2.480047 0.000000 11 H 3.564994 2.712680 3.135260 2.464841 1.764256 12 H 2.978849 2.753319 3.799847 3.043210 1.758665 13 H 3.059381 2.619584 3.672683 2.221725 3.407801 14 C 2.356498 2.671208 2.308143 4.545928 5.922556 15 O 3.491153 2.247294 1.200290 2.268492 4.165465 16 N 3.564054 4.017093 3.543058 5.869969 7.238827 17 H 1.070828 2.083776 3.357259 3.580261 3.966841 18 O 2.353740 3.605985 4.143508 5.600415 6.341875 19 H 4.367069 4.593455 3.838723 6.286271 7.771839 20 C 4.062130 4.873773 4.703600 6.851361 7.997996 21 C 3.577524 4.691113 4.923873 6.717265 7.586943 22 C 4.706149 5.926961 6.273895 7.937213 8.626996 23 C 5.449627 6.230454 5.942515 8.180392 9.357593 24 C 5.939112 7.077576 7.240577 9.102361 9.892546 25 H 4.807279 6.125579 6.689391 8.074505 8.545851 26 C 6.254363 7.212582 7.105827 9.215205 10.223817 27 O 6.199628 6.746693 6.181931 8.572755 9.925599 28 H 6.832266 8.027170 8.264900 10.045657 10.728897 29 H 7.308812 8.229714 8.043974 10.218302 11.257999 30 C 6.956438 7.423449 6.787934 9.132059 10.736505 31 C 8.401029 8.918741 8.285975 10.649089 12.205101 32 H 6.651455 7.192690 6.688719 8.895707 10.564870 33 H 7.020711 7.289038 6.480991 8.846419 10.587566 34 N 9.370391 9.811504 9.125299 11.426414 13.162285 35 H 8.788286 9.245681 8.528727 10.963459 12.439388 36 H 8.556939 9.223268 8.733915 11.048965 12.480501 37 H 9.261882 9.743906 9.141340 11.339762 13.133176 38 H 9.484488 9.788728 8.985049 11.289147 13.121671 11 12 13 14 15 11 H 0.000000 12 H 1.766844 0.000000 13 H 4.021051 3.529707 0.000000 14 C 4.787418 4.870699 4.908918 0.000000 15 O 3.077452 4.194935 4.014227 3.412323 0.000000 16 N 6.029794 6.105220 6.165141 1.346693 4.537989 17 H 3.792408 2.709572 2.852544 3.360846 4.327602 18 O 5.626044 4.886756 5.110999 2.458394 5.342019 19 H 6.445557 6.752170 6.814362 2.019443 4.647899 20 C 6.898636 6.665477 6.813561 2.395593 5.788793 21 C 6.704713 6.123300 6.345715 2.789042 6.102575 22 C 7.846601 7.073446 7.354293 4.169058 7.460724 23 C 8.193627 8.009864 8.163040 3.659680 6.959731 24 C 8.996030 8.344022 8.616754 4.994826 8.392678 25 H 7.946941 6.953401 7.279043 4.781728 7.888106 26 C 9.154187 8.761163 8.979028 4.798061 8.181019 27 O 8.629281 8.705809 8.808446 4.076050 7.046346 28 H 9.897021 9.137163 9.444188 6.043886 9.428124 29 H 10.139837 9.797587 10.022004 5.744147 9.080076 30 C 9.512302 9.635447 9.269852 4.818244 7.578305 31 C 10.946203 11.049872 10.768852 6.287109 9.060287 32 H 9.483859 9.477952 8.795891 4.704684 7.539550 33 H 9.317400 9.626969 9.170069 4.770731 7.132684 34 N 11.953827 12.108455 11.493429 7.266328 9.823634 35 H 11.073411 11.278991 11.270091 6.589663 9.244371 36 H 11.275561 11.220314 11.012914 6.597206 9.602247 37 H 12.030724 12.097971 11.233046 7.286083 9.873966 38 H 11.878632 12.171512 11.494381 7.302773 9.577479 16 17 18 19 20 16 N 0.000000 17 H 4.472920 0.000000 18 O 2.777246 2.631033 0.000000 19 H 0.995740 5.338352 3.769853 0.000000 20 C 1.396937 4.745291 2.390624 2.078138 0.000000 21 C 2.405705 3.981859 1.360515 3.301994 1.386499 22 C 3.674586 4.886746 2.352727 4.474721 2.404705 23 C 2.422649 6.112072 3.647903 2.625111 1.387546 24 C 4.164432 6.218009 3.618420 4.743401 2.767610 25 H 4.523099 4.748274 2.556451 5.394967 3.367758 26 C 3.685617 6.742895 4.125855 3.999527 2.402675 27 O 2.729645 6.999317 4.737573 2.402978 2.346970 28 H 5.238627 7.003565 4.481011 5.803745 3.841837 29 H 4.546478 7.814643 5.198965 4.691375 3.370100 30 C 3.537059 7.770577 5.593990 3.113774 3.302076 31 C 4.971956 9.177124 6.864469 4.535487 4.552272 32 H 3.532399 7.396337 5.239992 3.342862 3.182595 33 H 3.593508 7.921902 5.994485 2.936836 3.771991 34 N 6.019256 10.157323 7.947060 5.538062 5.718560 35 H 5.262284 9.605205 7.316035 4.706723 4.937590 36 H 5.277527 9.240446 6.783292 5.017983 4.574773 37 H 6.101855 9.997808 7.822558 5.734502 5.747111 38 H 6.110747 10.335237 8.275955 5.505080 6.036958 21 22 23 24 25 21 C 0.000000 22 C 1.380058 0.000000 23 C 2.395916 2.774406 0.000000 24 C 2.386524 1.384539 2.394262 0.000000 25 H 2.118559 1.073574 3.847748 2.152655 0.000000 26 C 2.765574 2.405133 1.384348 1.384776 3.387377 27 O 3.618478 4.133972 1.360611 3.656657 5.206875 28 H 3.359301 2.131083 3.367424 1.074251 2.480650 29 H 3.838649 3.382040 2.127028 2.144683 4.284220 30 C 4.517444 4.978459 2.384215 4.419647 6.025896 31 C 5.665606 5.846755 3.358297 4.971672 6.874210 32 H 4.211907 4.621454 2.457427 4.155597 5.604950 33 H 5.080529 5.752460 3.140160 5.354455 6.795098 34 N 6.809103 6.997680 4.632841 6.142683 7.989248 35 H 6.120616 6.344103 3.732715 5.453866 7.391984 36 H 5.497632 5.422505 3.259902 4.370517 6.396684 37 H 6.724590 6.865835 4.750956 6.059560 7.801382 38 H 7.224008 7.576891 5.076599 6.835260 8.592650 26 27 28 29 30 26 C 0.000000 27 O 2.406589 0.000000 28 H 2.133164 4.533662 0.000000 29 H 1.073319 2.649669 2.471247 0.000000 30 C 3.167167 1.421167 5.199561 3.180377 0.000000 31 C 3.647076 2.432535 5.515666 3.181054 1.525341 32 H 3.108070 2.061531 4.919948 3.269340 1.084877 33 H 4.137087 2.019805 6.199233 4.222690 1.084294 34 N 4.901584 3.732112 6.622743 4.417282 2.497594 35 H 4.076905 2.622167 5.997317 3.548459 2.135641 36 H 3.120518 2.717253 4.748189 2.433451 2.149755 37 H 4.947945 4.062764 6.506847 4.543315 2.738335 38 H 5.564021 4.016670 7.408563 5.182357 2.743563 31 32 33 34 35 31 C 0.000000 32 H 2.166159 0.000000 33 H 2.148986 1.755397 0.000000 34 N 1.449632 2.797646 2.736760 0.000000 35 H 1.083735 3.044788 2.492247 2.070767 0.000000 36 H 1.083922 2.494117 3.043516 2.064624 1.740824 37 H 2.046085 2.633236 3.056112 1.001503 2.922308 38 H 2.044929 3.143816 2.571891 1.001455 2.385524 36 37 38 36 H 0.000000 37 H 2.391642 0.000000 38 H 2.916524 1.618854 0.000000 Stoichiometry C14H16N4O4 Framework group C1[X(C14H16N4O4)] Deg. of freedom 108 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.863769 -0.359998 0.337229 2 6 0 5.547794 0.121351 -0.926846 3 8 0 5.194411 0.515299 1.367233 4 7 0 1.446300 -1.628681 -0.352889 5 6 0 1.354768 0.725766 0.101168 6 6 0 2.670807 0.738177 0.291811 7 7 0 3.400523 -0.412550 0.181139 8 6 0 2.806144 -1.620589 -0.192174 9 1 0 5.164691 -1.368173 0.564131 10 1 0 6.621617 0.119311 -0.783234 11 1 0 5.299987 -0.534945 -1.751655 12 1 0 5.236607 1.131996 -1.169394 13 1 0 4.979002 0.120837 2.202554 14 6 0 0.763380 -0.546473 -0.222461 15 8 0 3.490268 -2.593685 -0.352648 16 7 0 -0.573048 -0.573368 -0.386226 17 1 0 3.205311 1.628323 0.553764 18 8 0 0.607521 1.868080 0.212680 19 1 0 -0.995114 -1.422791 -0.689275 20 6 0 -1.347248 0.584991 -0.284961 21 6 0 -0.735635 1.794061 0.009078 22 6 0 -1.477420 2.953388 0.110452 23 6 0 -2.721247 0.543232 -0.473816 24 6 0 -2.845883 2.903890 -0.094014 25 1 0 -0.973164 3.873338 0.338442 26 6 0 -3.470952 1.703894 -0.388803 27 8 0 -3.273107 -0.662942 -0.776892 28 1 0 -3.425689 3.805814 -0.027872 29 1 0 -4.528217 1.661307 -0.568780 30 6 0 -3.962074 -1.358354 0.253371 31 6 0 -5.471120 -1.316181 0.035046 32 1 0 -3.696662 -0.945321 1.220799 33 1 0 -3.616311 -2.385512 0.220393 34 7 0 -6.230049 -2.108136 0.982816 35 1 0 -5.687208 -1.668857 -0.966655 36 1 0 -5.821505 -0.291926 0.089986 37 1 0 -6.084685 -1.802527 1.925408 38 1 0 -5.987986 -3.078672 0.934050 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6145547 0.1329596 0.1141979 Standard basis: 6-31G(d) (6D, 7F) There are 362 symmetry adapted cartesian basis functions of A symmetry. There are 362 symmetry adapted basis functions of A symmetry. 362 basis functions, 680 primitive gaussians, 362 cartesian basis functions 80 alpha electrons 80 beta electrons nuclear repulsion energy 1793.7611976179 Hartrees. NAtoms= 38 NActive= 38 NUniq= 38 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 362 RedAO= T EigKep= 2.94D-04 NBF= 362 NBsUse= 362 1.00D-06 EigRej= -1.00D+00 NBFU= 362 Initial guess from the checkpoint file: "gau.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000086 0.000066 0.000172 Ang= -0.02 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1056.70428594 A.U. after 10 cycles NFock= 10 Conv=0.91D-08 -V/T= 2.0014 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000041132 -0.000020881 0.000186617 2 6 0.000073918 -0.000002212 -0.000073328 3 8 0.000038366 0.000081535 -0.000088248 4 7 -0.000110277 -0.000009664 0.000095989 5 6 -0.000099882 -0.000116708 0.000044947 6 6 -0.000119755 0.000025636 0.000044765 7 7 -0.000033629 -0.000002217 -0.000097799 8 6 0.000155757 -0.000022740 -0.000126316 9 1 0.000000505 -0.000023770 -0.000015230 10 1 -0.000022661 0.000003999 -0.000014017 11 1 0.000003081 0.000012284 0.000025052 12 1 -0.000020963 0.000027114 0.000002248 13 1 -0.000002024 -0.000051386 0.000036432 14 6 0.000116149 0.000123178 0.000049724 15 8 -0.000104979 0.000011664 0.000038392 16 7 0.000092870 -0.000133508 -0.000186140 17 1 0.000028089 0.000007440 0.000017365 18 8 0.000146888 -0.000012815 -0.000123940 19 1 -0.000022017 -0.000045714 0.000085377 20 6 -0.000039500 0.000070396 0.000066901 21 6 -0.000271356 0.000041211 0.000059826 22 6 0.000206318 -0.000029812 0.000065607 23 6 0.000267290 -0.000014311 0.000116490 24 6 0.000082310 0.000276304 -0.000015977 25 1 -0.000017838 0.000007349 -0.000007812 26 6 -0.000065713 -0.000204738 -0.000028196 27 8 -0.000218829 -0.000046768 -0.000247714 28 1 -0.000009257 -0.000025662 -0.000012250 29 1 0.000001108 -0.000004048 0.000025332 30 6 -0.000005113 0.000055185 0.000078139 31 6 0.000007468 -0.000004026 0.000023023 32 1 -0.000086427 0.000045392 -0.000033374 33 1 0.000047421 -0.000022806 -0.000009183 34 7 0.000022568 -0.000022908 0.000019924 35 1 -0.000016285 0.000004571 -0.000011352 36 1 0.000024141 0.000011156 0.000013036 37 1 0.000010791 0.000014267 0.000002842 38 1 -0.000017402 -0.000001988 -0.000007148 ------------------------------------------------------------------- Cartesian Forces: Max 0.000276304 RMS 0.000085484 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000377606 RMS 0.000053602 Search for a local minimum. Step number 26 out of a maximum of 211 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 21 22 23 24 25 26 DE= -6.57D-06 DEPred=-6.13D-06 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 2.98D-02 DXNew= 4.1692D+00 8.9423D-02 Trust test= 1.07D+00 RLast= 2.98D-02 DXMaxT set to 2.48D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 -1 0 1 1 1 1 0 1 ITU= 1 1 1 0 1 0 Eigenvalues --- 0.00196 0.00282 0.00311 0.00488 0.00554 Eigenvalues --- 0.00859 0.01041 0.01132 0.01343 0.01430 Eigenvalues --- 0.01535 0.01812 0.01853 0.01929 0.01977 Eigenvalues --- 0.02062 0.02113 0.02148 0.02317 0.02334 Eigenvalues --- 0.02440 0.02489 0.02701 0.03039 0.03539 Eigenvalues --- 0.03896 0.04040 0.05260 0.05302 0.05394 Eigenvalues --- 0.05658 0.05679 0.05847 0.06850 0.08391 Eigenvalues --- 0.08919 0.09723 0.11965 0.13101 0.14834 Eigenvalues --- 0.15442 0.15656 0.15776 0.15970 0.15987 Eigenvalues --- 0.16008 0.16017 0.16036 0.16097 0.16540 Eigenvalues --- 0.17067 0.18522 0.21279 0.21571 0.22172 Eigenvalues --- 0.22777 0.23508 0.23692 0.23733 0.24434 Eigenvalues --- 0.24778 0.24991 0.25011 0.25306 0.26049 Eigenvalues --- 0.27287 0.28217 0.29066 0.30018 0.31336 Eigenvalues --- 0.33537 0.33628 0.33689 0.33794 0.33836 Eigenvalues --- 0.33931 0.34137 0.34927 0.35413 0.35824 Eigenvalues --- 0.36533 0.36699 0.37477 0.37882 0.38633 Eigenvalues --- 0.38769 0.38961 0.39075 0.39399 0.41082 Eigenvalues --- 0.42547 0.42809 0.42983 0.43442 0.44011 Eigenvalues --- 0.44715 0.46635 0.47426 0.49374 0.51115 Eigenvalues --- 0.54513 0.56884 0.57181 0.57520 0.58959 Eigenvalues --- 0.66830 0.69889 0.87045 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 26 25 24 23 22 21 RFO step: Lambda=-1.07106472D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.08292 -0.84179 -0.24702 0.01074 -0.00135 RFO-DIIS coefs: -0.00351 Iteration 1 RMS(Cart)= 0.01527709 RMS(Int)= 0.00007723 Iteration 2 RMS(Cart)= 0.00014649 RMS(Int)= 0.00000373 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000373 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86433 -0.00007 0.00054 -0.00029 0.00025 2.86458 R2 2.62963 -0.00000 0.00074 -0.00023 0.00052 2.63014 R3 2.78260 0.00001 -0.00078 0.00010 -0.00068 2.78192 R4 2.03394 -0.00001 -0.00014 -0.00008 -0.00022 2.03372 R5 2.04730 -0.00002 0.00016 -0.00010 0.00005 2.04736 R6 2.04618 0.00003 0.00013 0.00006 0.00020 2.04638 R7 2.05022 0.00001 -0.00026 0.00009 -0.00017 2.05005 R8 1.79251 -0.00005 0.00036 -0.00019 0.00018 1.79269 R9 2.58766 -0.00001 0.00017 -0.00010 0.00008 2.58774 R10 2.43075 -0.00010 -0.00012 -0.00009 -0.00021 2.43054 R11 2.51302 -0.00006 -0.00011 -0.00011 -0.00022 2.51280 R12 2.72086 0.00005 -0.00027 0.00023 -0.00004 2.72082 R13 2.58809 -0.00010 -0.00004 -0.00017 -0.00021 2.58789 R14 2.58341 0.00004 0.00025 -0.00009 0.00016 2.58356 R15 2.02357 -0.00001 0.00009 -0.00003 0.00007 2.02364 R16 2.64022 -0.00000 0.00043 0.00003 0.00046 2.64068 R17 2.26822 -0.00009 -0.00012 -0.00009 -0.00021 2.26801 R18 2.54488 -0.00007 0.00024 -0.00026 -0.00002 2.54486 R19 1.88168 -0.00004 0.00005 -0.00005 0.00000 1.88168 R20 2.63983 0.00001 0.00018 -0.00018 0.00001 2.63984 R21 2.57100 0.00005 -0.00049 0.00024 -0.00025 2.57075 R22 2.62010 0.00002 0.00034 -0.00016 0.00018 2.62028 R23 2.62208 0.00002 -0.00010 -0.00007 -0.00017 2.62191 R24 2.60793 -0.00021 0.00023 -0.00032 -0.00009 2.60785 R25 2.61640 0.00000 0.00004 -0.00007 -0.00003 2.61637 R26 2.02876 -0.00000 0.00005 -0.00003 0.00002 2.02878 R27 2.61604 0.00001 0.00022 -0.00003 0.00019 2.61623 R28 2.57118 -0.00005 0.00029 -0.00035 -0.00007 2.57111 R29 2.61685 -0.00024 0.00020 -0.00036 -0.00016 2.61669 R30 2.03004 0.00002 -0.00006 0.00007 0.00000 2.03005 R31 2.02828 -0.00001 -0.00003 -0.00000 -0.00003 2.02825 R32 2.68562 -0.00003 -0.00040 -0.00006 -0.00046 2.68516 R33 2.88248 -0.00003 0.00017 -0.00009 0.00007 2.88255 R34 2.05012 -0.00001 -0.00007 0.00008 0.00001 2.05013 R35 2.04902 0.00003 0.00007 -0.00008 -0.00001 2.04901 R36 2.73941 -0.00002 0.00019 -0.00008 0.00011 2.73952 R37 2.04796 -0.00001 0.00003 -0.00003 0.00000 2.04797 R38 2.04832 -0.00003 0.00001 -0.00005 -0.00004 2.04827 R39 1.89257 -0.00001 0.00013 -0.00007 0.00006 1.89263 R40 1.89248 -0.00002 0.00012 -0.00009 0.00003 1.89251 A1 1.88632 0.00003 0.00013 0.00008 0.00021 1.88653 A2 1.95129 0.00000 -0.00005 0.00045 0.00040 1.95168 A3 1.92528 -0.00001 -0.00057 0.00010 -0.00047 1.92481 A4 1.91456 -0.00002 0.00071 -0.00026 0.00045 1.91501 A5 1.94627 -0.00003 -0.00002 -0.00043 -0.00045 1.94582 A6 1.84081 0.00002 -0.00020 0.00005 -0.00015 1.84067 A7 1.91362 -0.00001 0.00001 0.00003 0.00004 1.91366 A8 1.91719 0.00002 -0.00020 0.00031 0.00010 1.91729 A9 1.93139 -0.00002 0.00107 -0.00040 0.00068 1.93206 A10 1.90358 0.00000 -0.00071 0.00030 -0.00041 1.90317 A11 1.89197 0.00001 -0.00027 0.00003 -0.00023 1.89174 A12 1.90570 -0.00001 0.00007 -0.00027 -0.00019 1.90550 A13 1.91377 0.00007 -0.00094 0.00085 -0.00008 1.91369 A14 2.10641 0.00000 0.00031 -0.00008 0.00022 2.10663 A15 2.03415 -0.00002 0.00010 -0.00013 -0.00003 2.03412 A16 2.11823 0.00002 -0.00009 0.00013 0.00005 2.11827 A17 2.13081 -0.00000 -0.00001 0.00000 -0.00002 2.13079 A18 2.10456 -0.00002 0.00022 -0.00005 0.00017 2.10473 A19 2.13744 0.00004 0.00007 0.00010 0.00017 2.13761 A20 2.04102 -0.00002 -0.00031 -0.00004 -0.00035 2.04067 A21 2.08496 0.00002 -0.00085 -0.00024 -0.00110 2.08386 A22 2.07366 -0.00004 0.00163 -0.00012 0.00150 2.07516 A23 2.12041 0.00002 -0.00012 0.00015 0.00001 2.12042 A24 2.04761 -0.00002 -0.00008 -0.00007 -0.00015 2.04746 A25 2.14782 -0.00003 -0.00052 -0.00005 -0.00057 2.14725 A26 2.08775 0.00005 0.00060 0.00012 0.00072 2.08847 A27 2.15093 0.00004 -0.00003 0.00014 0.00010 2.15103 A28 2.09179 -0.00002 -0.00025 0.00004 -0.00021 2.09158 A29 2.04046 -0.00002 0.00028 -0.00017 0.00011 2.04057 A30 2.06540 -0.00004 -0.00032 -0.00012 -0.00045 2.06495 A31 2.12306 0.00006 -0.00035 0.00018 -0.00019 2.12287 A32 2.08807 -0.00003 0.00030 -0.00045 -0.00016 2.08791 A33 2.07269 0.00002 -0.00005 0.00002 -0.00005 2.07264 A34 2.08748 -0.00006 -0.00015 0.00004 -0.00011 2.08737 A35 2.11061 0.00011 0.00024 -0.00002 0.00023 2.11085 A36 2.08509 -0.00005 -0.00010 -0.00002 -0.00012 2.08497 A37 2.11142 0.00000 0.00023 -0.00014 0.00009 2.11151 A38 2.06457 -0.00005 -0.00010 -0.00007 -0.00017 2.06440 A39 2.10718 0.00005 -0.00013 0.00020 0.00007 2.10725 A40 2.08332 -0.00002 0.00021 -0.00018 0.00003 2.08335 A41 2.07485 0.00003 -0.00033 0.00028 -0.00005 2.07480 A42 2.12497 -0.00001 0.00012 -0.00009 0.00003 2.12500 A43 2.09749 -0.00005 0.00024 -0.00022 0.00002 2.09751 A44 2.04725 0.00022 -0.00048 0.00022 -0.00026 2.04699 A45 2.13800 -0.00017 0.00034 -0.00007 0.00026 2.13827 A46 2.10431 0.00003 -0.00011 0.00006 -0.00006 2.10425 A47 2.08789 -0.00004 0.00011 -0.00017 -0.00006 2.08783 A48 2.09097 0.00001 0.00000 0.00011 0.00011 2.09108 A49 2.08882 0.00004 -0.00009 0.00015 0.00006 2.08888 A50 2.08276 -0.00002 0.00009 -0.00003 0.00006 2.08283 A51 2.11147 -0.00002 0.00002 -0.00014 -0.00012 2.11135 A52 2.05888 0.00038 0.00161 0.00037 0.00198 2.06086 A53 1.94155 -0.00005 0.00057 -0.00038 0.00019 1.94174 A54 1.91938 0.00007 0.00017 0.00016 0.00033 1.91971 A55 1.86179 0.00000 -0.00051 0.00029 -0.00022 1.86156 A56 1.93815 -0.00005 -0.00036 0.00026 -0.00010 1.93804 A57 1.91486 0.00002 0.00008 -0.00032 -0.00024 1.91462 A58 1.88574 0.00001 0.00004 -0.00001 0.00004 1.88578 A59 1.99243 -0.00002 0.00008 -0.00010 -0.00002 1.99241 A60 1.89712 0.00003 -0.00018 0.00029 0.00011 1.89723 A61 1.91630 -0.00000 0.00020 -0.00013 0.00006 1.91637 A62 1.89878 -0.00001 0.00002 -0.00000 0.00001 1.89880 A63 1.89006 0.00002 -0.00022 0.00010 -0.00012 1.88994 A64 1.86493 -0.00001 0.00011 -0.00016 -0.00005 1.86488 A65 1.95265 0.00001 -0.00030 0.00026 -0.00004 1.95262 A66 1.95095 0.00001 -0.00032 0.00016 -0.00016 1.95079 A67 1.88229 -0.00001 -0.00028 0.00007 -0.00021 1.88207 D1 1.06120 -0.00002 -0.00091 -0.00176 -0.00267 1.05853 D2 -3.13037 -0.00001 -0.00190 -0.00118 -0.00309 -3.13346 D3 -1.02492 -0.00002 -0.00125 -0.00157 -0.00283 -1.02774 D4 -3.11320 -0.00002 0.00003 -0.00176 -0.00172 -3.11493 D5 -1.02159 -0.00001 -0.00096 -0.00118 -0.00214 -1.02373 D6 1.08387 -0.00002 -0.00031 -0.00157 -0.00188 1.08199 D7 -1.07073 -0.00000 -0.00061 -0.00135 -0.00196 -1.07269 D8 1.02088 0.00001 -0.00160 -0.00077 -0.00238 1.01850 D9 3.12634 -0.00000 -0.00095 -0.00116 -0.00212 3.12422 D10 -2.87907 0.00002 -0.00090 -0.00081 -0.00171 -2.88078 D11 1.27260 0.00001 -0.00136 -0.00124 -0.00260 1.27000 D12 -0.76009 0.00001 -0.00154 -0.00089 -0.00243 -0.76253 D13 -1.39479 -0.00000 0.01082 -0.00010 0.01072 -1.38407 D14 1.65048 -0.00003 0.01813 -0.00251 0.01562 1.66610 D15 0.69749 0.00003 0.01142 0.00012 0.01154 0.70903 D16 -2.54043 0.00001 0.01874 -0.00229 0.01644 -2.52399 D17 2.79562 0.00000 0.01166 -0.00050 0.01116 2.80678 D18 -0.44230 -0.00002 0.01897 -0.00291 0.01606 -0.42624 D19 0.05419 -0.00005 -0.00341 -0.00046 -0.00388 0.05031 D20 -3.09175 0.00004 -0.00440 0.00117 -0.00324 -3.09499 D21 -0.00578 0.00003 -0.00106 0.00127 0.00022 -0.00556 D22 3.13981 0.00002 0.00090 -0.00050 0.00040 3.14021 D23 -0.00090 -0.00002 -0.00012 -0.00003 -0.00015 -0.00105 D24 -3.12194 -0.00002 0.00081 -0.00068 0.00012 -3.12181 D25 3.13750 -0.00001 -0.00157 0.00037 -0.00120 3.13630 D26 0.01646 -0.00001 -0.00064 -0.00028 -0.00093 0.01554 D27 -0.02247 0.00000 0.00293 -0.00103 0.00191 -0.02057 D28 3.11524 0.00001 0.00103 0.00070 0.00173 3.11697 D29 3.12234 -0.00001 0.00440 -0.00143 0.00296 3.12530 D30 -0.02314 -0.00000 0.00250 0.00029 0.00279 -0.02035 D31 -3.13939 -0.00006 -0.00439 -0.00304 -0.00743 3.13636 D32 -0.00117 -0.00005 -0.00593 -0.00261 -0.00854 -0.00971 D33 3.09365 -0.00002 0.00321 -0.00170 0.00150 3.09515 D34 0.05105 0.00001 -0.00441 0.00079 -0.00361 0.04743 D35 -0.06740 -0.00002 0.00234 -0.00108 0.00125 -0.06615 D36 -3.11000 0.00001 -0.00529 0.00142 -0.00387 -3.11387 D37 -3.12077 0.00005 -0.00121 0.00191 0.00069 -3.12008 D38 0.02501 -0.00003 -0.00025 0.00034 0.00008 0.02509 D39 -0.07754 0.00003 0.00622 -0.00058 0.00564 -0.07191 D40 3.06824 -0.00005 0.00717 -0.00215 0.00502 3.07326 D41 -0.09697 -0.00003 -0.00333 0.00051 -0.00282 -0.09979 D42 -3.11436 0.00005 0.00027 0.00414 0.00441 -3.10995 D43 3.04837 -0.00004 -0.00150 -0.00115 -0.00265 3.04572 D44 0.03097 0.00004 0.00211 0.00247 0.00458 0.03555 D45 -0.01556 -0.00003 -0.00321 -0.00291 -0.00612 -0.02168 D46 3.12667 -0.00005 -0.00319 -0.00252 -0.00570 3.12097 D47 -3.03137 0.00005 0.00048 0.00074 0.00122 -3.03015 D48 0.11086 0.00003 0.00050 0.00113 0.00164 0.11249 D49 0.01794 0.00006 0.00478 0.00220 0.00698 0.02491 D50 -3.13027 0.00005 0.00344 0.00206 0.00550 -3.12477 D51 -0.01037 -0.00002 -0.00035 0.00047 0.00012 -0.01025 D52 3.13800 -0.00001 0.00102 0.00061 0.00163 3.13963 D53 3.13060 -0.00000 -0.00037 0.00008 -0.00029 3.13031 D54 -0.00422 0.00000 0.00100 0.00022 0.00122 -0.00299 D55 -3.12536 0.00003 -0.00117 -0.00028 -0.00144 -3.12680 D56 -0.01472 0.00001 0.00184 -0.00247 -0.00063 -0.01536 D57 0.01687 0.00001 -0.00115 0.00012 -0.00103 0.01584 D58 3.12751 -0.00001 0.00186 -0.00208 -0.00022 3.12729 D59 3.14026 -0.00001 0.00153 -0.00027 0.00125 3.14151 D60 0.00766 -0.00000 0.00138 -0.00021 0.00116 0.00882 D61 -0.00793 -0.00001 0.00019 -0.00041 -0.00022 -0.00815 D62 -3.14053 -0.00001 0.00004 -0.00035 -0.00031 -3.14084 D63 0.00756 -0.00000 -0.00125 0.00027 -0.00099 0.00657 D64 -3.12872 0.00000 0.00022 0.00006 0.00028 -3.12844 D65 3.13989 -0.00000 -0.00110 0.00021 -0.00090 3.13899 D66 0.00362 0.00000 0.00037 -0.00000 0.00037 0.00399 D67 -0.01726 -0.00002 0.00010 -0.00026 -0.00016 -0.01742 D68 3.10705 -0.00002 0.00122 -0.00089 0.00033 3.10738 D69 -3.12623 -0.00001 -0.00305 0.00204 -0.00101 -3.12724 D70 -0.00192 -0.00000 -0.00193 0.00142 -0.00052 -0.00244 D71 1.80356 0.00017 0.00798 0.00551 0.01349 1.81705 D72 -1.36976 0.00015 0.01106 0.00326 0.01431 -1.35545 D73 0.00499 0.00002 0.00111 0.00007 0.00118 0.00617 D74 -3.11904 0.00001 -0.00003 0.00071 0.00068 -3.11836 D75 3.14125 0.00001 -0.00037 0.00028 -0.00009 3.14116 D76 0.01723 0.00001 -0.00150 0.00092 -0.00059 0.01664 D77 1.86502 0.00009 0.00303 0.00369 0.00672 1.87174 D78 -0.28964 0.00014 0.00298 0.00351 0.00649 -0.28315 D79 -2.33044 0.00008 0.00313 0.00327 0.00640 -2.32404 D80 3.04941 -0.00002 -0.00111 0.00004 -0.00107 3.04834 D81 0.92646 -0.00001 -0.00105 -0.00010 -0.00115 0.92531 D82 -1.10785 -0.00001 -0.00120 0.00001 -0.00119 -1.10905 D83 -1.08987 0.00000 -0.00075 0.00017 -0.00059 -1.09045 D84 3.07037 0.00001 -0.00070 0.00002 -0.00067 3.06970 D85 1.03606 0.00001 -0.00084 0.00013 -0.00071 1.03535 D86 0.99355 -0.00000 -0.00088 0.00012 -0.00076 0.99279 D87 -1.12940 0.00000 -0.00082 -0.00002 -0.00084 -1.13025 D88 3.11947 0.00000 -0.00096 0.00008 -0.00088 3.11859 D89 1.04852 -0.00001 -0.00064 -0.00035 -0.00099 1.04753 D90 -1.06459 -0.00001 0.00017 -0.00074 -0.00058 -1.06516 D91 -3.11263 0.00000 -0.00081 -0.00005 -0.00086 -3.11348 D92 1.05745 0.00000 -0.00000 -0.00043 -0.00044 1.05701 D93 -1.09177 -0.00000 -0.00078 -0.00019 -0.00097 -1.09275 D94 3.07830 -0.00000 0.00002 -0.00058 -0.00055 3.07774 Item Value Threshold Converged? Maximum Force 0.000378 0.000450 YES RMS Force 0.000054 0.000300 YES Maximum Displacement 0.073663 0.001800 NO RMS Displacement 0.015241 0.001200 NO Predicted change in Energy=-5.292719D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 7.024907 -5.502332 2.372545 2 6 0 6.986625 -5.958661 3.817593 3 8 0 6.769419 -6.605948 1.563908 4 7 0 5.476687 -2.159077 1.931676 5 6 0 3.796657 -3.859607 1.723306 6 6 0 4.722347 -4.794853 1.914525 7 7 0 6.031448 -4.449520 2.104614 8 6 0 6.432833 -3.112202 2.160852 9 1 0 7.979630 -5.060265 2.146076 10 1 0 7.747590 -6.712136 3.981893 11 1 0 7.174315 -5.117951 4.473832 12 1 0 6.020606 -6.389754 4.058106 13 1 0 7.011155 -6.407860 0.668216 14 6 0 4.251098 -2.493430 1.730641 15 8 0 7.578462 -2.845478 2.399219 16 7 0 3.324675 -1.541605 1.508547 17 1 0 4.492616 -5.840772 1.909551 18 8 0 2.481964 -4.187851 1.525239 19 1 0 3.598348 -0.587779 1.591131 20 6 0 1.977196 -1.859872 1.322939 21 6 0 1.578363 -3.187746 1.341037 22 6 0 0.253088 -3.528633 1.162490 23 6 0 1.030889 -0.865869 1.119244 24 6 0 -0.685635 -2.528694 0.973204 25 1 0 -0.022693 -4.565995 1.182708 26 6 0 -0.302977 -1.198057 0.954481 27 8 0 1.468124 0.422515 1.126891 28 1 0 -1.720146 -2.788723 0.845954 29 1 0 -1.027957 -0.416560 0.829415 30 6 0 1.593558 1.093618 -0.119269 31 6 0 0.493951 2.135341 -0.299431 32 1 0 1.584804 0.373659 -0.930781 33 1 0 2.561858 1.581519 -0.113498 34 7 0 0.632068 2.943013 -1.495338 35 1 0 0.489667 2.789161 0.564854 36 1 0 -0.473242 1.646961 -0.328723 37 1 0 0.615387 2.384741 -2.326678 38 1 0 1.486316 3.465703 -1.493965 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515871 0.000000 3 O 1.391810 2.354836 0.000000 4 N 3.710621 4.502604 4.645543 0.000000 5 C 3.679899 4.355222 4.050322 2.399525 0.000000 6 C 2.451957 3.178533 2.755630 2.741650 1.329719 7 N 1.472129 2.474706 2.342466 2.363006 2.342580 8 C 2.471455 3.339732 3.560322 1.369374 2.774794 9 H 1.076200 2.141762 2.047600 3.837653 4.372365 10 H 2.139135 1.083414 2.610507 5.485503 5.371034 11 H 2.141372 1.082899 3.293285 4.254343 4.534026 12 H 2.153429 1.084841 2.613137 4.766150 4.098644 13 H 1.930003 3.181346 0.948652 4.690745 4.235541 14 C 4.142409 4.883268 4.825198 1.286187 1.439795 15 O 2.714039 3.471883 3.936169 2.259912 3.973331 16 N 5.488677 6.184817 6.125104 2.278479 2.375294 17 H 2.596422 3.142388 2.426684 3.811007 2.108094 18 O 4.804594 5.355616 4.922494 3.639984 1.369450 19 H 6.041916 6.729333 6.802557 2.472469 3.280496 20 C 6.312573 6.936696 6.748977 3.564621 2.733070 21 C 6.007176 6.562058 6.219392 4.074794 2.349118 22 C 7.156623 7.635124 7.217587 5.454660 3.602907 23 C 7.680873 8.287847 8.128773 4.700803 4.120295 24 C 8.381715 8.872361 8.517673 6.247359 4.735496 25 H 7.208406 7.616605 7.102078 6.049578 3.921565 26 C 8.616007 9.165100 8.923870 5.939948 4.947923 27 O 8.217866 8.855120 8.814420 4.835378 4.910637 28 H 9.282786 9.730725 9.335918 7.305454 5.687852 29 H 9.648573 10.192037 9.982338 6.823616 5.994207 30 C 8.900295 9.711781 9.428994 5.464896 5.725659 31 C 10.398409 11.163225 10.920791 6.946044 7.137138 32 H 8.662214 9.582536 9.045364 5.454829 5.464157 33 H 8.733852 9.585737 9.356915 5.164399 5.874047 34 N 11.276204 12.159253 11.756220 7.825987 8.163941 35 H 10.711021 11.371682 11.344666 7.157068 7.515604 36 H 10.706610 11.431843 11.142203 7.415995 7.263963 37 H 11.196900 12.163762 11.568978 7.900132 8.094117 38 H 11.227268 12.136090 11.777092 7.700404 8.327585 6 7 8 9 10 6 C 0.000000 7 N 1.367163 0.000000 8 C 2.412002 1.397387 0.000000 9 H 3.276271 2.042092 2.487519 0.000000 10 H 4.135466 3.404226 4.243148 2.480473 0.000000 11 H 3.559015 2.714063 3.150032 2.463799 1.764106 12 H 2.970543 2.753318 3.809443 3.043218 1.758468 13 H 3.064918 2.618809 3.663848 2.222168 3.408135 14 C 2.356361 2.671290 2.308231 4.545677 5.923772 15 O 3.491760 2.247887 1.200178 2.265016 4.181448 16 N 3.563977 4.017199 3.543011 5.869925 7.239752 17 H 1.070863 2.083660 3.357483 3.581118 3.955848 18 O 2.353574 3.605965 4.143717 5.600971 6.335138 19 H 4.366627 4.593112 3.838176 6.285437 7.774297 20 C 4.062012 4.873833 4.703523 6.851954 7.994495 21 C 3.577194 4.690958 4.923787 6.717934 7.579895 22 C 4.705650 5.926641 6.273706 7.938059 8.616918 23 C 5.449427 6.230497 5.942386 8.181219 9.353484 24 C 5.938672 7.077348 7.240412 9.103367 9.882949 25 H 4.806593 6.125039 6.689103 8.075244 8.533385 26 C 6.253999 7.212472 7.105660 9.216188 10.216747 27 O 6.199296 6.746599 6.181556 8.573175 9.924011 28 H 6.831699 8.026810 8.264663 10.046684 10.717523 29 H 7.308414 8.229587 8.043792 10.219306 11.250894 30 C 6.971351 7.440894 6.804884 9.153359 10.752741 31 C 8.414781 8.933292 8.298194 10.667364 12.215681 32 H 6.682325 7.228369 6.724046 8.938030 10.598244 33 H 7.031267 7.302842 6.495239 8.864041 10.604186 34 N 9.393196 9.836793 9.147799 11.458579 13.185318 35 H 8.789451 9.245577 8.526107 10.964182 12.434960 36 H 8.574572 9.241169 8.748799 11.070797 12.491517 37 H 9.295241 9.781471 9.175891 11.387085 13.168886 38 H 9.504025 9.811154 9.005251 11.318354 13.144465 11 12 13 14 15 11 H 0.000000 12 H 1.766736 0.000000 13 H 4.021592 3.531695 0.000000 14 C 4.791493 4.871304 4.906060 0.000000 15 O 3.103464 4.211973 4.001097 3.412080 0.000000 16 N 6.033482 6.105150 6.162527 1.346684 4.537410 17 H 3.780148 2.693033 2.864531 3.360809 4.328280 18 O 5.619381 4.877067 5.116297 2.458269 5.342293 19 H 6.451354 6.753978 6.809726 2.019171 4.646667 20 C 6.895887 6.659590 6.815687 2.395463 5.788262 21 C 6.697371 6.113007 6.351146 2.788795 6.102302 22 C 7.835451 7.059382 7.362453 4.168755 7.460382 23 C 8.189942 8.002968 8.165823 3.659577 6.959016 24 C 8.985403 8.330551 8.624472 4.994625 8.392209 25 H 7.933037 6.936532 7.289183 4.781322 7.887816 26 C 9.146655 8.750652 8.984459 4.797917 8.180363 27 O 8.628987 8.701962 8.808496 4.075806 7.045200 28 H 9.884242 9.121655 9.453325 6.043643 9.427617 29 H 10.132232 9.787019 10.027412 5.744042 9.079338 30 C 9.530216 9.646247 9.286693 4.832349 7.594626 31 C 10.955435 11.054832 10.788725 6.297846 9.070919 32 H 9.518942 9.503110 8.831255 4.734183 7.574673 33 H 9.338161 9.638798 9.178099 4.781170 7.146913 34 N 11.975439 12.123434 11.524433 7.284177 9.845131 35 H 11.067387 11.271494 11.275002 6.588868 9.239321 36 H 11.283337 11.225112 11.040391 6.610840 9.615280 37 H 12.064695 12.123268 11.277635 7.312782 9.908264 38 H 11.901556 12.186686 11.518946 7.318016 9.596985 16 17 18 19 20 16 N 0.000000 17 H 4.473000 0.000000 18 O 2.777240 2.631076 0.000000 19 H 0.995741 5.338075 3.769771 0.000000 20 C 1.396941 4.745420 2.390649 2.078048 0.000000 21 C 2.405711 3.981787 1.360381 3.301926 1.386594 22 C 3.674600 4.886479 2.352455 4.474720 2.404798 23 C 2.422731 6.112103 3.647742 2.625235 1.387455 24 C 4.164555 6.217788 3.618180 4.743574 2.767725 25 H 4.523050 4.747776 2.556097 5.394901 3.367836 26 C 3.685766 6.742749 4.125594 3.999762 2.402696 27 O 2.729507 6.999206 4.737303 2.402930 2.346675 28 H 5.238754 7.003188 4.480705 5.803949 3.841954 29 H 4.546685 7.814442 5.198688 4.691719 3.370113 30 C 3.548373 7.785012 5.602463 3.125980 3.309116 31 C 4.980132 9.191698 6.874910 4.541684 4.560026 32 H 3.556080 7.425767 5.257785 3.367308 3.197169 33 H 3.600947 7.931643 5.998122 2.947189 3.774699 34 N 6.032019 10.180962 7.962112 5.549018 5.728854 35 H 5.261497 9.607682 7.319172 4.703282 4.939731 36 H 5.288354 9.259361 6.798195 5.025709 4.585904 37 H 6.120897 10.031830 7.843490 5.751796 5.761160 38 H 6.121092 10.355300 8.287569 5.514455 6.044639 21 22 23 24 25 21 C 0.000000 22 C 1.380013 0.000000 23 C 2.395837 2.774376 0.000000 24 C 2.386490 1.384525 2.394321 0.000000 25 H 2.118495 1.073584 3.847726 2.152667 0.000000 26 C 2.765452 2.405008 1.384448 1.384692 3.387278 27 O 3.618286 4.133903 1.360575 3.656765 5.206811 28 H 3.359239 2.131036 3.367529 1.074254 2.480613 29 H 3.838507 3.381866 2.127141 2.144521 4.284061 30 C 4.523582 4.980459 2.385393 4.416940 6.028153 31 C 5.674711 5.854557 3.362767 4.976369 6.882700 32 H 4.224311 4.624191 2.458832 4.147735 5.608125 33 H 5.082206 5.750845 3.138984 5.349858 6.793525 34 N 6.821048 7.006418 4.637098 6.145699 7.999115 35 H 6.124633 6.350407 3.736243 5.461471 7.398822 36 H 5.511041 5.434892 3.267007 4.379066 6.410011 37 H 6.740331 6.875577 4.755364 6.060010 7.812533 38 H 7.232848 7.582767 5.079251 6.836453 8.599410 26 27 28 29 30 26 C 0.000000 27 O 2.406819 0.000000 28 H 2.133158 4.533877 0.000000 29 H 1.073302 2.650086 2.471145 0.000000 30 C 3.162524 1.420925 5.194695 3.170643 0.000000 31 C 3.649511 2.432525 5.519107 3.178474 1.525379 32 H 3.096485 2.061556 4.907152 3.247962 1.084882 33 H 4.132058 2.019433 6.193151 4.215231 1.084290 34 N 4.901468 3.732021 6.623244 4.409863 2.497657 35 H 4.083871 2.621883 6.006253 3.556658 2.135758 36 H 3.125657 2.717900 4.754990 2.430455 2.149819 37 H 4.944274 4.062589 6.502695 4.528664 2.737968 38 H 5.563013 4.016243 7.407730 5.176063 2.743734 31 32 33 34 35 31 C 0.000000 32 H 2.166124 0.000000 33 H 2.148844 1.755423 0.000000 34 N 1.449691 2.797859 2.736282 0.000000 35 H 1.083737 3.044815 2.492496 2.070830 0.000000 36 H 1.083899 2.493858 3.043425 2.064571 1.740774 37 H 2.046138 2.633011 3.054845 1.001535 2.922382 38 H 2.044887 3.144457 2.571503 1.001473 2.385320 36 37 38 36 H 0.000000 37 H 2.391916 0.000000 38 H 2.916416 1.618768 0.000000 Stoichiometry C14H16N4O4 Framework group C1[X(C14H16N4O4)] Deg. of freedom 108 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.868392 -0.359492 0.325503 2 6 0 5.546246 0.133905 -0.937406 3 8 0 5.202137 0.507320 1.362030 4 7 0 1.447642 -1.632697 -0.342424 5 6 0 1.358461 0.723393 0.103231 6 6 0 2.675413 0.736601 0.286581 7 7 0 3.404953 -0.414295 0.175479 8 6 0 2.808115 -1.624776 -0.186748 9 1 0 5.172592 -1.368789 0.542269 10 1 0 6.620600 0.134808 -0.797588 11 1 0 5.298354 -0.517352 -1.766311 12 1 0 5.230806 1.145029 -1.171937 13 1 0 4.989429 0.105638 2.194704 14 6 0 0.765603 -0.549898 -0.213406 15 8 0 3.490145 -2.599849 -0.343260 16 7 0 -0.571453 -0.577301 -0.371797 17 1 0 3.211333 1.627519 0.543101 18 8 0 0.611457 1.865543 0.216678 19 1 0 -0.994103 -1.427340 -0.672296 20 6 0 -1.344357 0.582474 -0.277011 21 6 0 -0.731436 1.792205 0.011989 22 6 0 -1.471942 2.952682 0.108858 23 6 0 -2.718171 0.541720 -0.466762 24 6 0 -2.840461 2.903888 -0.095304 25 1 0 -0.966635 3.872944 0.333281 26 6 0 -3.466600 1.703659 -0.386462 27 8 0 -3.271063 -0.665152 -0.764986 28 1 0 -3.419181 3.806777 -0.032897 29 1 0 -4.523812 1.661712 -0.566792 30 6 0 -3.976430 -1.349562 0.261204 31 6 0 -5.481685 -1.312219 0.017083 32 1 0 -3.728031 -0.925450 1.228363 33 1 0 -3.628974 -2.376555 0.245513 34 7 0 -6.255274 -2.095563 0.960235 35 1 0 -5.680448 -1.675597 -0.984384 36 1 0 -5.834575 -0.288095 0.055511 37 1 0 -6.125522 -1.780433 1.902005 38 1 0 -6.011203 -3.066207 0.925212 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6163953 0.1326818 0.1139717 Standard basis: 6-31G(d) (6D, 7F) There are 362 symmetry adapted cartesian basis functions of A symmetry. There are 362 symmetry adapted basis functions of A symmetry. 362 basis functions, 680 primitive gaussians, 362 cartesian basis functions 80 alpha electrons 80 beta electrons nuclear repulsion energy 1793.3247310579 Hartrees. NAtoms= 38 NActive= 38 NUniq= 38 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 362 RedAO= T EigKep= 2.94D-04 NBF= 362 NBsUse= 362 1.00D-06 EigRej= -1.00D+00 NBFU= 362 Initial guess from the checkpoint file: "gau.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000003 0.000109 0.000480 Ang= -0.06 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1056.70429351 A.U. after 11 cycles NFock= 11 Conv=0.75D-08 -V/T= 2.0014 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000143097 -0.000058422 0.000078734 2 6 0.000123835 -0.000021760 -0.000103154 3 8 -0.000028857 0.000147468 0.000006378 4 7 -0.000042607 -0.000044960 0.000094107 5 6 -0.000118781 -0.000153736 0.000043235 6 6 -0.000016650 -0.000019853 0.000089056 7 7 -0.000015815 0.000074656 -0.000162229 8 6 0.000070263 -0.000041508 -0.000064110 9 1 0.000021554 0.000034091 -0.000036185 10 1 -0.000039189 0.000019580 -0.000051794 11 1 -0.000047298 0.000008658 -0.000012507 12 1 -0.000071285 0.000007451 0.000024948 13 1 -0.000036801 -0.000042861 0.000151041 14 6 0.000068910 0.000178317 -0.000006171 15 8 0.000002065 -0.000074087 0.000082273 16 7 0.000050197 -0.000125873 -0.000099052 17 1 -0.000010303 0.000021502 -0.000000905 18 8 0.000175943 -0.000057219 -0.000121407 19 1 -0.000036691 -0.000016537 0.000034032 20 6 -0.000031847 -0.000013495 0.000074774 21 6 -0.000351874 0.000130792 -0.000001578 22 6 0.000201042 -0.000067503 0.000074457 23 6 0.000205809 0.000102569 -0.000062131 24 6 0.000054246 0.000262732 0.000105654 25 1 -0.000016806 0.000015621 -0.000022509 26 6 -0.000013138 -0.000174137 -0.000092900 27 8 -0.000255450 -0.000098131 -0.000003276 28 1 -0.000008333 -0.000013756 -0.000035741 29 1 -0.000013770 -0.000001388 0.000013632 30 6 0.000043197 0.000050030 -0.000035559 31 6 -0.000005657 -0.000012424 0.000031332 32 1 -0.000091539 0.000024818 0.000003020 33 1 0.000067910 -0.000020056 -0.000066756 34 7 0.000076803 -0.000056339 0.000034959 35 1 -0.000015179 0.000003767 -0.000019169 36 1 -0.000001284 0.000005741 0.000036097 37 1 -0.000005292 0.000021221 0.000023636 38 1 -0.000030425 0.000005030 -0.000004231 ------------------------------------------------------------------- Cartesian Forces: Max 0.000351874 RMS 0.000086282 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000202893 RMS 0.000054601 Search for a local minimum. Step number 27 out of a maximum of 211 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 21 22 23 24 25 26 27 DE= -7.57D-06 DEPred=-5.29D-06 R= 1.43D+00 TightC=F SS= 1.41D+00 RLast= 4.74D-02 DXNew= 4.1692D+00 1.4206D-01 Trust test= 1.43D+00 RLast= 4.74D-02 DXMaxT set to 2.48D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 -1 0 1 1 1 1 0 ITU= 1 1 1 1 0 1 0 Eigenvalues --- 0.00113 0.00281 0.00311 0.00491 0.00540 Eigenvalues --- 0.00838 0.00906 0.01086 0.01303 0.01435 Eigenvalues --- 0.01534 0.01813 0.01856 0.01908 0.01968 Eigenvalues --- 0.02037 0.02143 0.02150 0.02315 0.02327 Eigenvalues --- 0.02425 0.02470 0.02701 0.02976 0.03477 Eigenvalues --- 0.03909 0.04049 0.05274 0.05303 0.05394 Eigenvalues --- 0.05654 0.05723 0.05851 0.07601 0.08399 Eigenvalues --- 0.08822 0.09726 0.11958 0.13070 0.14875 Eigenvalues --- 0.15459 0.15669 0.15816 0.15979 0.15985 Eigenvalues --- 0.16008 0.16020 0.16037 0.16100 0.16673 Eigenvalues --- 0.17051 0.18610 0.21264 0.21626 0.22200 Eigenvalues --- 0.22761 0.23449 0.23717 0.23885 0.24413 Eigenvalues --- 0.24654 0.25011 0.25047 0.25388 0.26105 Eigenvalues --- 0.27292 0.28782 0.29300 0.30231 0.31095 Eigenvalues --- 0.33545 0.33618 0.33674 0.33784 0.33870 Eigenvalues --- 0.33917 0.34092 0.34982 0.35461 0.35713 Eigenvalues --- 0.36538 0.37219 0.37565 0.38215 0.38694 Eigenvalues --- 0.38929 0.39075 0.39393 0.39404 0.41147 Eigenvalues --- 0.42546 0.42813 0.42998 0.43538 0.44133 Eigenvalues --- 0.45106 0.46603 0.47526 0.50518 0.51809 Eigenvalues --- 0.54586 0.56642 0.57486 0.57572 0.58858 Eigenvalues --- 0.67944 0.71981 0.86887 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 27 26 25 24 23 22 21 RFO step: Lambda=-2.06274779D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.15269 0.21720 -1.27189 -0.21235 0.07641 RFO-DIIS coefs: 0.07000 -0.03206 Iteration 1 RMS(Cart)= 0.03183887 RMS(Int)= 0.00035862 Iteration 2 RMS(Cart)= 0.00065267 RMS(Int)= 0.00001202 Iteration 3 RMS(Cart)= 0.00000031 RMS(Int)= 0.00001202 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86458 -0.00014 0.00059 -0.00024 0.00035 2.86493 R2 2.63014 -0.00016 0.00121 -0.00047 0.00074 2.63089 R3 2.78192 -0.00001 -0.00119 -0.00001 -0.00120 2.78072 R4 2.03372 0.00004 -0.00029 -0.00005 -0.00034 2.03338 R5 2.04736 -0.00005 0.00011 -0.00006 0.00005 2.04741 R6 2.04638 -0.00001 0.00034 -0.00003 0.00030 2.04669 R7 2.05005 0.00007 -0.00044 0.00017 -0.00027 2.04978 R8 1.79269 -0.00016 0.00040 -0.00016 0.00024 1.79293 R9 2.58774 0.00003 0.00028 -0.00003 0.00026 2.58800 R10 2.43054 0.00003 -0.00050 0.00010 -0.00039 2.43015 R11 2.51280 0.00000 -0.00033 -0.00000 -0.00034 2.51247 R12 2.72082 0.00010 -0.00022 0.00025 0.00003 2.72085 R13 2.58789 -0.00003 -0.00039 -0.00002 -0.00041 2.58747 R14 2.58356 0.00005 0.00040 -0.00002 0.00038 2.58394 R15 2.02364 -0.00002 0.00012 -0.00001 0.00010 2.02374 R16 2.64068 -0.00013 0.00072 -0.00011 0.00062 2.64130 R17 2.26801 0.00000 -0.00047 0.00009 -0.00038 2.26763 R18 2.54486 -0.00002 0.00017 -0.00007 0.00010 2.54497 R19 1.88168 -0.00002 0.00006 -0.00004 0.00003 1.88170 R20 2.63984 0.00003 0.00009 -0.00002 0.00008 2.63991 R21 2.57075 0.00016 -0.00063 0.00030 -0.00034 2.57041 R22 2.62028 -0.00003 0.00064 -0.00017 0.00046 2.62075 R23 2.62191 0.00003 -0.00044 0.00005 -0.00039 2.62152 R24 2.60785 -0.00018 -0.00021 -0.00009 -0.00030 2.60754 R25 2.61637 0.00005 0.00028 -0.00014 0.00014 2.61652 R26 2.02878 -0.00001 0.00007 -0.00004 0.00003 2.02881 R27 2.61623 -0.00003 0.00045 0.00007 0.00053 2.61676 R28 2.57111 -0.00014 -0.00001 -0.00018 -0.00019 2.57092 R29 2.61669 -0.00020 -0.00033 -0.00011 -0.00043 2.61626 R30 2.03005 0.00002 -0.00003 0.00005 0.00002 2.03006 R31 2.02825 0.00001 -0.00005 0.00001 -0.00004 2.02821 R32 2.68516 0.00001 -0.00080 0.00001 -0.00079 2.68437 R33 2.88255 -0.00005 0.00007 0.00005 0.00012 2.88267 R34 2.05013 -0.00002 0.00003 -0.00004 -0.00001 2.05012 R35 2.04901 0.00005 0.00009 -0.00008 0.00001 2.04902 R36 2.73952 -0.00006 0.00023 -0.00007 0.00016 2.73968 R37 2.04797 -0.00001 0.00002 -0.00004 -0.00002 2.04795 R38 2.04827 -0.00000 -0.00009 0.00003 -0.00006 2.04821 R39 1.89263 -0.00003 0.00016 -0.00008 0.00008 1.89271 R40 1.89251 -0.00002 0.00012 -0.00008 0.00004 1.89255 A1 1.88653 -0.00006 0.00045 -0.00034 0.00010 1.88663 A2 1.95168 0.00002 0.00045 0.00016 0.00061 1.95230 A3 1.92481 0.00002 -0.00118 0.00048 -0.00070 1.92411 A4 1.91501 -0.00002 0.00125 -0.00054 0.00071 1.91572 A5 1.94582 0.00005 -0.00071 0.00019 -0.00052 1.94530 A6 1.84067 -0.00000 -0.00027 0.00007 -0.00020 1.84046 A7 1.91366 -0.00005 0.00001 0.00003 0.00004 1.91370 A8 1.91729 -0.00001 -0.00009 0.00008 -0.00001 1.91728 A9 1.93206 0.00000 0.00177 -0.00036 0.00141 1.93347 A10 1.90317 0.00005 -0.00110 0.00044 -0.00066 1.90251 A11 1.89174 0.00002 -0.00032 -0.00006 -0.00038 1.89136 A12 1.90550 -0.00002 -0.00031 -0.00013 -0.00044 1.90507 A13 1.91369 0.00001 -0.00063 0.00005 -0.00058 1.91311 A14 2.10663 0.00002 0.00053 -0.00004 0.00047 2.10710 A15 2.03412 -0.00005 -0.00009 -0.00005 -0.00013 2.03399 A16 2.11827 0.00006 0.00006 0.00010 0.00020 2.11847 A17 2.13079 -0.00001 0.00002 -0.00006 -0.00008 2.13071 A18 2.10473 -0.00001 0.00040 -0.00005 0.00034 2.10507 A19 2.13761 -0.00001 0.00053 -0.00016 0.00039 2.13800 A20 2.04067 0.00002 -0.00097 0.00021 -0.00075 2.03992 A21 2.08386 0.00005 -0.00194 0.00007 -0.00185 2.08201 A22 2.07516 -0.00012 0.00265 -0.00028 0.00240 2.07756 A23 2.12042 0.00007 -0.00007 0.00009 0.00002 2.12045 A24 2.04746 -0.00003 -0.00033 0.00001 -0.00034 2.04712 A25 2.14725 0.00010 -0.00114 0.00031 -0.00083 2.14643 A26 2.08847 -0.00007 0.00147 -0.00031 0.00117 2.08964 A27 2.15103 -0.00001 0.00016 -0.00002 0.00013 2.15116 A28 2.09158 0.00006 -0.00043 0.00018 -0.00023 2.09135 A29 2.04057 -0.00005 0.00027 -0.00015 0.00009 2.04066 A30 2.06495 -0.00002 -0.00091 0.00003 -0.00093 2.06402 A31 2.12287 0.00008 -0.00044 0.00013 -0.00039 2.12248 A32 2.08791 -0.00007 -0.00022 -0.00032 -0.00059 2.08732 A33 2.07264 0.00003 -0.00008 0.00010 -0.00006 2.07257 A34 2.08737 -0.00001 -0.00027 0.00009 -0.00019 2.08717 A35 2.11085 0.00004 0.00053 -0.00012 0.00043 2.11127 A36 2.08497 -0.00002 -0.00026 0.00002 -0.00023 2.08474 A37 2.11151 -0.00005 0.00020 -0.00020 -0.00003 2.11147 A38 2.06440 0.00001 -0.00022 0.00000 -0.00019 2.06421 A39 2.10725 0.00004 -0.00000 0.00020 0.00020 2.10745 A40 2.08335 -0.00003 0.00014 -0.00014 -0.00001 2.08333 A41 2.07480 0.00004 -0.00023 0.00024 0.00002 2.07482 A42 2.12500 -0.00001 0.00010 -0.00010 0.00000 2.12500 A43 2.09751 -0.00004 0.00031 -0.00028 0.00002 2.09753 A44 2.04699 0.00011 -0.00053 -0.00011 -0.00064 2.04635 A45 2.13827 -0.00007 0.00037 0.00031 0.00068 2.13894 A46 2.10425 0.00004 -0.00006 -0.00001 -0.00007 2.10418 A47 2.08783 -0.00003 -0.00016 -0.00002 -0.00018 2.08765 A48 2.09108 -0.00001 0.00021 0.00003 0.00024 2.09132 A49 2.08888 0.00001 -0.00009 0.00020 0.00012 2.08900 A50 2.08283 0.00000 0.00001 0.00011 0.00012 2.08295 A51 2.11135 -0.00002 0.00011 -0.00033 -0.00023 2.11112 A52 2.06086 0.00008 0.00379 -0.00003 0.00377 2.06463 A53 1.94174 -0.00016 0.00037 -0.00024 0.00013 1.94187 A54 1.91971 0.00006 0.00050 -0.00011 0.00039 1.92010 A55 1.86156 0.00009 -0.00011 0.00003 -0.00009 1.86148 A56 1.93804 0.00002 -0.00058 0.00044 -0.00013 1.93791 A57 1.91462 0.00002 -0.00020 -0.00018 -0.00038 1.91424 A58 1.88578 -0.00001 0.00002 0.00005 0.00008 1.88586 A59 1.99241 -0.00005 -0.00002 0.00002 -0.00000 1.99241 A60 1.89723 0.00003 0.00019 -0.00003 0.00017 1.89740 A61 1.91637 0.00001 0.00000 0.00019 0.00019 1.91656 A62 1.89880 -0.00000 0.00001 -0.00007 -0.00006 1.89874 A63 1.88994 0.00004 -0.00021 0.00008 -0.00012 1.88982 A64 1.86488 -0.00002 0.00003 -0.00021 -0.00018 1.86469 A65 1.95262 0.00001 -0.00028 0.00023 -0.00005 1.95257 A66 1.95079 0.00002 -0.00040 0.00015 -0.00025 1.95054 A67 1.88207 -0.00000 -0.00058 0.00023 -0.00035 1.88172 D1 1.05853 0.00002 -0.00420 0.00036 -0.00384 1.05468 D2 -3.13346 0.00004 -0.00561 0.00097 -0.00464 -3.13810 D3 -1.02774 0.00002 -0.00492 0.00064 -0.00428 -1.03202 D4 -3.11493 -0.00004 -0.00207 -0.00044 -0.00252 -3.11744 D5 -1.02373 -0.00001 -0.00348 0.00017 -0.00331 -1.02704 D6 1.08199 -0.00004 -0.00279 -0.00017 -0.00295 1.07903 D7 -1.07269 -0.00001 -0.00289 0.00005 -0.00284 -1.07553 D8 1.01850 0.00001 -0.00429 0.00066 -0.00363 1.01488 D9 3.12422 -0.00002 -0.00360 0.00033 -0.00327 3.12095 D10 -2.88078 -0.00001 -0.00261 -0.00146 -0.00407 -2.88485 D11 1.27000 0.00002 -0.00420 -0.00112 -0.00532 1.26468 D12 -0.76253 0.00001 -0.00422 -0.00098 -0.00520 -0.76772 D13 -1.38407 0.00002 0.02123 -0.00211 0.01912 -1.36495 D14 1.66610 -0.00001 0.02982 -0.00346 0.02636 1.69245 D15 0.70903 -0.00006 0.02292 -0.00280 0.02012 0.72915 D16 -2.52399 -0.00009 0.03151 -0.00415 0.02735 -2.49663 D17 2.80678 -0.00002 0.02258 -0.00283 0.01976 2.82653 D18 -0.42624 -0.00005 0.03117 -0.00418 0.02699 -0.39925 D19 0.05031 -0.00003 -0.00671 -0.00007 -0.00679 0.04353 D20 -3.09499 0.00005 -0.00639 0.00086 -0.00553 -3.10052 D21 -0.00556 0.00003 -0.00074 0.00102 0.00027 -0.00528 D22 3.14021 0.00002 0.00192 -0.00064 0.00128 3.14149 D23 -0.00105 -0.00002 -0.00112 0.00002 -0.00110 -0.00215 D24 -3.12181 -0.00001 0.00078 -0.00058 0.00020 -3.12161 D25 3.13630 -0.00001 -0.00331 0.00010 -0.00321 3.13309 D26 0.01554 -0.00000 -0.00141 -0.00049 -0.00190 0.01363 D27 -0.02057 -0.00000 0.00486 -0.00100 0.00387 -0.01670 D28 3.11697 0.00001 0.00227 0.00061 0.00289 3.11985 D29 3.12530 -0.00001 0.00707 -0.00108 0.00599 3.13129 D30 -0.02035 0.00000 0.00448 0.00053 0.00501 -0.01534 D31 3.13636 -0.00006 -0.01269 -0.00261 -0.01530 3.12106 D32 -0.00971 -0.00005 -0.01500 -0.00252 -0.01753 -0.02723 D33 3.09515 -0.00002 0.00251 -0.00051 0.00200 3.09715 D34 0.04743 0.00003 -0.00644 0.00089 -0.00555 0.04189 D35 -0.06615 -0.00003 0.00073 0.00005 0.00078 -0.06537 D36 -3.11387 0.00002 -0.00822 0.00145 -0.00677 -3.12064 D37 -3.12008 0.00004 0.00176 0.00049 0.00224 -3.11784 D38 0.02509 -0.00003 0.00145 -0.00041 0.00103 0.02612 D39 -0.07191 0.00000 0.01043 -0.00089 0.00954 -0.06236 D40 3.07326 -0.00007 0.01013 -0.00180 0.00833 3.08160 D41 -0.09979 -0.00001 -0.00815 0.00193 -0.00621 -0.10600 D42 -3.10995 0.00005 0.00626 0.00331 0.00957 -3.10038 D43 3.04572 -0.00002 -0.00565 0.00038 -0.00527 3.04045 D44 0.03555 0.00004 0.00876 0.00176 0.01052 0.04607 D45 -0.02168 -0.00003 -0.01138 -0.00204 -0.01341 -0.03509 D46 3.12097 -0.00005 -0.01039 -0.00222 -0.01260 3.10836 D47 -3.03015 0.00003 0.00327 -0.00067 0.00260 -3.02755 D48 0.11249 0.00001 0.00425 -0.00084 0.00341 0.11591 D49 0.02491 0.00006 0.01237 0.00225 0.01462 0.03954 D50 -3.12477 0.00007 0.00926 0.00262 0.01188 -3.11289 D51 -0.01025 -0.00002 0.00039 -0.00005 0.00035 -0.00990 D52 3.13963 -0.00003 0.00358 -0.00043 0.00316 -3.14040 D53 3.13031 -0.00000 -0.00058 0.00012 -0.00045 3.12986 D54 -0.00299 -0.00001 0.00261 -0.00025 0.00236 -0.00063 D55 -3.12680 0.00004 -0.00370 0.00042 -0.00328 -3.13008 D56 -0.01536 -0.00000 0.00147 -0.00269 -0.00122 -0.01657 D57 0.01584 0.00002 -0.00272 0.00025 -0.00247 0.01337 D58 3.12729 -0.00002 0.00246 -0.00286 -0.00041 3.12688 D59 3.14151 -0.00002 0.00309 -0.00054 0.00255 -3.13912 D60 0.00882 -0.00002 0.00241 -0.00036 0.00205 0.01087 D61 -0.00815 -0.00001 -0.00001 -0.00017 -0.00019 -0.00834 D62 -3.14084 -0.00001 -0.00069 0.00001 -0.00069 -3.14152 D63 0.00657 0.00002 -0.00251 0.00061 -0.00190 0.00467 D64 -3.12844 -0.00001 -0.00005 0.00007 0.00002 -3.12842 D65 3.13899 0.00002 -0.00181 0.00042 -0.00139 3.13761 D66 0.00399 -0.00001 0.00065 -0.00012 0.00053 0.00451 D67 -0.01742 -0.00001 0.00024 0.00018 0.00042 -0.01700 D68 3.10738 -0.00002 0.00197 -0.00096 0.00101 3.10839 D69 -3.12724 0.00003 -0.00519 0.00347 -0.00173 -3.12897 D70 -0.00244 0.00002 -0.00346 0.00233 -0.00114 -0.00357 D71 1.81705 0.00020 0.02289 0.00616 0.02906 1.84611 D72 -1.35545 0.00016 0.02820 0.00296 0.03116 -1.32429 D73 0.00617 -0.00001 0.00239 -0.00061 0.00178 0.00795 D74 -3.11836 -0.00000 0.00064 0.00054 0.00118 -3.11718 D75 3.14116 0.00002 -0.00007 -0.00007 -0.00014 3.14102 D76 0.01664 0.00003 -0.00183 0.00109 -0.00074 0.01590 D77 1.87174 0.00012 0.01025 0.00438 0.01463 1.88637 D78 -0.28315 0.00018 0.01037 0.00406 0.01443 -0.26872 D79 -2.32404 0.00011 0.01015 0.00404 0.01419 -2.30986 D80 3.04834 0.00001 -0.00180 0.00027 -0.00153 3.04681 D81 0.92531 0.00002 -0.00194 0.00036 -0.00157 0.92373 D82 -1.10905 0.00002 -0.00208 0.00053 -0.00155 -1.11060 D83 -1.09045 -0.00003 -0.00130 0.00027 -0.00103 -1.09148 D84 3.06970 -0.00001 -0.00144 0.00037 -0.00107 3.06863 D85 1.03535 -0.00001 -0.00159 0.00054 -0.00105 1.03430 D86 0.99279 -0.00001 -0.00176 0.00050 -0.00126 0.99152 D87 -1.13025 0.00000 -0.00190 0.00059 -0.00131 -1.13155 D88 3.11859 0.00000 -0.00205 0.00076 -0.00129 3.11730 D89 1.04753 0.00000 -0.00209 0.00015 -0.00195 1.04558 D90 -1.06516 -0.00001 -0.00086 -0.00042 -0.00128 -1.06644 D91 -3.11348 0.00001 -0.00186 0.00008 -0.00178 -3.11526 D92 1.05701 -0.00001 -0.00062 -0.00049 -0.00111 1.05590 D93 -1.09275 0.00000 -0.00193 -0.00017 -0.00209 -1.09484 D94 3.07774 -0.00001 -0.00069 -0.00073 -0.00142 3.07632 Item Value Threshold Converged? Maximum Force 0.000203 0.000450 YES RMS Force 0.000055 0.000300 YES Maximum Displacement 0.156248 0.001800 NO RMS Displacement 0.031739 0.001200 NO Predicted change in Energy=-8.981698D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 7.027573 -5.510678 2.396435 2 6 0 6.964104 -5.971119 3.839485 3 8 0 6.786719 -6.612350 1.580015 4 7 0 5.492871 -2.167031 1.907851 5 6 0 3.808750 -3.865290 1.715522 6 6 0 4.730919 -4.800409 1.922488 7 7 0 6.040465 -4.456631 2.113766 8 6 0 6.446862 -3.119747 2.148252 9 1 0 7.986357 -5.068751 2.188468 10 1 0 7.719821 -6.727596 4.014062 11 1 0 7.144559 -5.132963 4.501262 12 1 0 5.993300 -6.399527 4.064382 13 1 0 7.040919 -6.409813 0.688644 14 6 0 4.266883 -2.500326 1.708834 15 8 0 7.593516 -2.852172 2.379616 16 7 0 3.343594 -1.548391 1.474181 17 1 0 4.498913 -5.845875 1.928757 18 8 0 2.494758 -4.192354 1.512415 19 1 0 3.619465 -0.594749 1.551581 20 6 0 1.993809 -1.864284 1.301408 21 6 0 1.592066 -3.191354 1.329945 22 6 0 0.265336 -3.530601 1.160551 23 6 0 1.048144 -0.869643 1.099271 24 6 0 -0.672421 -2.529869 0.970117 25 1 0 -0.012357 -4.567301 1.188126 26 6 0 -0.287479 -1.200266 0.943468 27 8 0 1.488729 0.417512 1.096997 28 1 0 -1.708081 -2.788751 0.849989 29 1 0 -1.011809 -0.418171 0.818550 30 6 0 1.574385 1.097668 -0.147144 31 6 0 0.485135 2.158052 -0.274001 32 1 0 1.521662 0.385632 -0.963959 33 1 0 2.549611 1.570723 -0.176206 34 7 0 0.589017 2.975560 -1.466785 35 1 0 0.524931 2.803171 0.595885 36 1 0 -0.490129 1.685178 -0.269858 37 1 0 0.532705 2.425749 -2.302068 38 1 0 1.450398 3.485769 -1.493301 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.516056 0.000000 3 O 1.392205 2.355387 0.000000 4 N 3.711335 4.512962 4.641378 0.000000 5 C 3.678555 4.347642 4.053764 2.399446 0.000000 6 C 2.450251 3.167421 2.761655 2.741435 1.329540 7 N 1.471496 2.474851 2.342842 2.363161 2.342827 8 C 2.472928 3.355314 3.554810 1.369511 2.775378 9 H 1.076019 2.141291 2.047449 3.836170 4.373145 10 H 2.139349 1.083441 2.609319 5.494924 5.364006 11 H 2.141646 1.083060 3.293982 4.272073 4.527136 12 H 2.154489 1.084699 2.616656 4.776514 4.088002 13 H 1.930071 3.182161 0.948779 4.678047 4.239810 14 C 4.142032 4.884780 4.824408 1.285978 1.439812 15 O 2.718130 3.500744 3.928005 2.259356 3.973901 16 N 5.488349 6.185732 6.124541 2.278195 2.375424 17 H 2.593299 3.121495 2.437860 3.810812 2.108201 18 O 4.802695 5.343623 4.927665 3.639640 1.369232 19 H 6.041138 6.732494 6.800282 2.471568 3.280114 20 C 6.311422 6.929051 6.752314 3.564107 2.733043 21 C 6.005115 6.548563 6.224964 4.074247 2.348733 22 C 7.153738 7.616187 7.225065 5.453888 3.602192 23 C 7.679545 8.278430 8.132715 4.700277 4.120026 24 C 8.379112 8.853925 8.525104 6.246745 4.734962 25 H 7.204900 7.594169 7.110783 6.048705 3.920691 26 C 8.613986 9.150596 8.929733 5.939454 4.947475 27 O 8.216494 8.849609 8.815950 4.834304 4.909935 28 H 9.279657 9.709343 9.344222 7.304746 5.687135 29 H 9.646503 10.177252 9.988229 6.823191 5.993744 30 C 8.937410 9.742178 9.465511 5.498709 5.752640 31 C 10.428047 11.179501 10.957523 6.967370 7.161374 32 H 8.739210 9.648913 9.119451 5.525747 5.520935 33 H 8.764524 9.617323 9.380837 5.193927 5.891885 34 N 11.331183 12.200053 11.816198 7.866523 8.203109 35 H 10.707307 11.356586 11.350355 7.148747 7.517009 36 H 10.742687 11.448632 11.190332 7.441654 7.295875 37 H 11.280343 12.230657 11.656351 7.963686 8.151729 38 H 11.277012 12.176711 11.827663 7.737154 8.360409 6 7 8 9 10 6 C 0.000000 7 N 1.367364 0.000000 8 C 2.412479 1.397714 0.000000 9 H 3.277291 2.041266 2.484005 0.000000 10 H 4.125806 3.404210 4.256554 2.481049 0.000000 11 H 3.547721 2.715987 3.174346 2.462064 1.763844 12 H 2.956095 2.753539 3.825471 3.043402 1.758135 13 H 3.073866 2.616639 3.647999 2.223011 3.408856 14 C 2.356132 2.671459 2.308480 4.545475 5.925089 15 O 3.492715 2.248762 1.199976 2.259222 4.207884 16 N 3.563884 4.017467 3.543134 5.870127 7.240617 17 H 1.070918 2.083413 3.357746 3.582407 3.937027 18 O 2.353360 3.606037 4.144140 5.602033 6.323526 19 H 4.365831 4.592541 3.837422 6.284272 7.777439 20 C 4.061814 4.873973 4.703510 6.853183 7.987334 21 C 3.576669 4.690795 4.923799 6.719274 7.566960 22 C 4.704720 5.926067 6.273405 7.939564 8.598410 23 C 5.448985 6.230486 5.942178 8.182766 9.344672 24 C 5.937882 7.076947 7.240176 9.105204 9.864900 25 H 4.805443 6.124191 6.688704 8.076606 8.511132 26 C 6.253305 7.212239 7.105439 9.218002 10.202783 27 O 6.198381 6.746065 6.180649 8.573772 9.919090 28 H 6.830647 8.026140 8.264268 10.048485 10.696317 29 H 7.307640 8.229296 8.043531 10.221133 11.236614 30 C 7.002457 7.477154 6.840794 9.197456 10.785026 31 C 8.442241 8.961984 8.322540 10.703213 12.234498 32 H 6.747290 7.303389 6.799348 9.026648 10.667516 33 H 7.053648 7.332055 6.526269 8.901265 10.637271 34 N 9.439715 9.888180 9.194325 11.523561 13.230242 35 H 8.790031 9.242825 8.518220 10.962498 12.421188 36 H 8.609794 9.276429 8.778178 11.113494 12.511196 37 H 9.364253 9.859116 9.248521 11.484310 13.241294 38 H 9.544117 9.857046 9.047563 11.377785 13.188993 11 12 13 14 15 11 H 0.000000 12 H 1.766478 0.000000 13 H 4.022082 3.534575 0.000000 14 C 4.796816 4.871642 4.901036 0.000000 15 O 3.147214 4.240620 3.977633 3.411778 0.000000 16 N 6.038187 6.104393 6.157979 1.346738 4.536683 17 H 3.758386 2.664698 2.884042 3.360789 4.329215 18 O 5.607013 4.860447 5.124773 2.458040 5.342794 19 H 6.459280 6.756087 6.801910 2.018689 4.644856 20 C 6.888653 6.648186 6.819870 2.395289 5.787501 21 C 6.682610 6.094291 6.360798 2.788498 6.101988 22 C 7.813553 7.033672 7.377064 4.168268 7.459799 23 C 8.180202 7.989122 8.171625 3.659368 6.957844 24 C 8.963830 8.305454 8.638796 4.994326 8.391441 25 H 7.906850 6.906360 7.307053 4.780733 7.887370 26 C 9.130125 8.730442 8.994984 4.797724 8.179327 27 O 8.624686 8.693018 8.809423 4.075078 7.043037 28 H 9.858821 9.092925 9.470117 6.043260 9.426743 29 H 10.115234 9.766452 10.038081 5.743915 9.078155 30 C 9.563225 9.668077 9.324367 4.862074 7.629921 31 C 10.968590 11.063165 10.831127 6.319315 9.092476 32 H 9.588561 9.556053 8.909061 4.796750 7.650508 33 H 9.377188 9.662633 9.198303 4.803732 7.178802 34 N 12.014194 12.152874 11.591296 7.320969 9.890412 35 H 11.047790 11.252697 11.284759 6.585434 9.226564 36 H 11.293320 11.233118 11.097941 6.637984 9.641191 37 H 12.129964 12.175192 11.374022 7.368693 9.981466 38 H 11.943232 12.216582 11.573130 7.349802 9.638821 16 17 18 19 20 16 N 0.000000 17 H 4.473229 0.000000 18 O 2.777143 2.631370 0.000000 19 H 0.995755 5.337604 3.769517 0.000000 20 C 1.396982 4.745754 2.390686 2.077754 0.000000 21 C 2.405823 3.981811 1.360202 3.301791 1.386840 22 C 3.674669 4.886083 2.352031 4.474630 2.405010 23 C 2.422880 6.112180 3.647436 2.625231 1.387247 24 C 4.164824 6.217522 3.617868 4.743740 2.767949 25 H 4.523058 4.747088 2.555655 5.394756 3.368061 26 C 3.686128 6.742554 4.125183 4.000082 2.402773 27 O 2.729023 6.998789 4.736616 2.402364 2.345951 28 H 5.239039 7.002608 4.480264 5.804189 3.842188 29 H 4.547173 7.814127 5.198261 4.692249 3.370183 30 C 3.572174 7.815051 5.620103 3.151554 3.323761 31 C 4.996464 9.220923 6.896196 4.553536 4.575719 32 H 3.606162 7.487557 5.295026 3.419044 3.227528 33 H 3.617051 7.952143 6.005623 2.969697 3.780415 34 N 6.058309 10.229111 7.992901 5.571468 5.749820 35 H 5.258551 9.611196 7.325136 4.694183 4.943734 36 H 5.309903 9.297377 6.828721 5.040284 4.608417 37 H 6.160758 10.102003 7.886648 5.788100 5.790013 38 H 6.142711 10.396322 8.311353 5.534147 6.060426 21 22 23 24 25 21 C 0.000000 22 C 1.379853 0.000000 23 C 2.395705 2.774391 0.000000 24 C 2.386407 1.384600 2.394447 0.000000 25 H 2.118375 1.073601 3.847757 2.152752 0.000000 26 C 2.765228 2.404827 1.384730 1.384463 3.387104 27 O 3.617852 4.133803 1.360473 3.657010 5.206719 28 H 3.359079 2.131001 3.367773 1.074263 2.480535 29 H 3.838258 3.381610 2.127449 2.144161 4.283780 30 C 4.536278 4.984431 2.387633 4.410832 6.032626 31 C 5.693337 5.870863 3.371913 4.986419 6.900412 32 H 4.249915 4.629122 2.461067 4.129745 5.613931 33 H 5.085544 5.747029 3.136340 5.339514 6.789729 34 N 6.845336 7.024087 4.645538 6.151380 8.019037 35 H 6.132858 6.364190 3.743890 5.478597 7.413723 36 H 5.538544 5.460874 3.281449 4.397430 6.437971 37 H 6.772415 6.894877 4.763863 6.059511 7.834622 38 H 7.250845 7.594521 5.084570 6.838325 8.612876 26 27 28 29 30 26 C 0.000000 27 O 2.407424 0.000000 28 H 2.133104 4.534394 0.000000 29 H 1.073280 2.651148 2.470917 0.000000 30 C 3.152217 1.420506 5.183928 3.149402 0.000000 31 C 3.654786 2.432348 5.526700 3.173552 1.525442 32 H 3.070234 2.061466 4.878355 3.200298 1.084879 33 H 4.120817 2.019013 6.179485 4.198684 1.084293 34 N 4.900519 3.731765 6.623547 4.393496 2.497775 35 H 4.099796 2.621333 6.026649 3.576059 2.135927 36 H 3.136720 2.718667 4.770063 2.425048 2.149987 37 H 4.934996 4.062098 6.492118 4.495738 2.737260 38 H 5.560304 4.015634 7.405173 5.162157 2.744182 31 32 33 34 35 31 C 0.000000 32 H 2.166080 0.000000 33 H 2.148623 1.755471 0.000000 34 N 1.449774 2.798283 2.735524 0.000000 35 H 1.083727 3.044845 2.492866 2.070853 0.000000 36 H 1.083867 2.493572 3.043336 2.064529 1.740622 37 H 2.046211 2.632613 3.052584 1.001579 2.922437 38 H 2.044812 3.145812 2.571071 1.001495 2.384770 36 37 38 36 H 0.000000 37 H 2.392596 0.000000 38 H 2.916263 1.618612 0.000000 Stoichiometry C14H16N4O4 Framework group C1[X(C14H16N4O4)] Deg. of freedom 108 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.877797 -0.358274 0.301883 2 6 0 5.541824 0.153556 -0.961257 3 8 0 5.219330 0.496146 1.346659 4 7 0 1.450877 -1.640578 -0.319341 5 6 0 1.365847 0.718956 0.108100 6 6 0 2.684598 0.733956 0.276463 7 7 0 3.413798 -0.417440 0.165844 8 6 0 2.812653 -1.632591 -0.174216 9 1 0 5.188140 -1.368868 0.502388 10 1 0 6.617350 0.159503 -0.830669 11 1 0 5.291345 -0.490379 -1.795299 12 1 0 5.218856 1.165023 -1.183063 13 1 0 5.012410 0.083936 2.175784 14 6 0 0.770305 -0.556711 -0.193661 15 8 0 3.491195 -2.611030 -0.323140 16 7 0 -0.568127 -0.585419 -0.340219 17 1 0 3.223257 1.626547 0.521401 18 8 0 0.619140 1.860693 0.224986 19 1 0 -0.991975 -1.436883 -0.634991 20 6 0 -1.338605 0.577102 -0.259790 21 6 0 -0.723285 1.788518 0.018019 22 6 0 -1.461308 2.951213 0.104367 23 6 0 -2.711961 0.537927 -0.451654 24 6 0 -2.830009 2.903366 -0.099317 25 1 0 -0.954166 3.872381 0.320875 26 6 0 -3.458110 1.702335 -0.381715 27 8 0 -3.266511 -0.670708 -0.738991 28 1 0 -3.406717 3.808079 -0.045065 29 1 0 -4.515230 1.661286 -0.562667 30 6 0 -4.006502 -1.330885 0.278072 31 6 0 -5.502069 -1.305955 -0.021314 32 1 0 -3.794896 -0.881267 1.242452 33 1 0 -3.655864 -2.356653 0.301397 34 7 0 -6.306807 -2.069380 0.912186 35 1 0 -5.663238 -1.694461 -1.020090 36 1 0 -5.859775 -0.282816 -0.020890 37 1 0 -6.211015 -1.731873 1.850307 38 1 0 -6.058951 -3.039715 0.908855 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6203330 0.1321110 0.1135073 Standard basis: 6-31G(d) (6D, 7F) There are 362 symmetry adapted cartesian basis functions of A symmetry. There are 362 symmetry adapted basis functions of A symmetry. 362 basis functions, 680 primitive gaussians, 362 cartesian basis functions 80 alpha electrons 80 beta electrons nuclear repulsion energy 1792.4659683538 Hartrees. NAtoms= 38 NActive= 38 NUniq= 38 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 362 RedAO= T EigKep= 2.94D-04 NBF= 362 NBsUse= 362 1.00D-06 EigRej= -1.00D+00 NBFU= 362 Initial guess from the checkpoint file: "gau.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999999 0.000339 0.000207 0.000938 Ang= 0.12 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1056.70430490 A.U. after 12 cycles NFock= 12 Conv=0.58D-08 -V/T= 2.0014 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000370724 -0.000163380 -0.000025471 2 6 0.000235154 0.000000571 -0.000093047 3 8 -0.000108146 0.000274796 0.000100173 4 7 0.000114926 -0.000079591 0.000113390 5 6 -0.000102946 -0.000191310 0.000090932 6 6 0.000175884 -0.000094023 0.000089604 7 7 -0.000046663 0.000181507 -0.000213056 8 6 -0.000154494 -0.000034902 0.000047495 9 1 0.000051343 0.000110299 -0.000081504 10 1 -0.000057553 0.000033705 -0.000110549 11 1 -0.000116488 -0.000005641 -0.000050335 12 1 -0.000151312 -0.000025219 0.000028538 13 1 -0.000092946 -0.000075683 0.000280869 14 6 -0.000029612 0.000232103 -0.000220342 15 8 0.000196352 -0.000163171 0.000143604 16 7 -0.000003045 -0.000109305 0.000126362 17 1 -0.000093642 0.000048075 -0.000022615 18 8 0.000187146 -0.000135304 -0.000127186 19 1 -0.000056339 0.000030323 -0.000068257 20 6 -0.000025232 -0.000207645 0.000105675 21 6 -0.000396957 0.000317835 -0.000064335 22 6 0.000121872 -0.000101122 0.000062379 23 6 0.000066154 0.000300394 -0.000448261 24 6 0.000038114 0.000157391 0.000288891 25 1 -0.000011152 0.000030646 -0.000039388 26 6 0.000135395 -0.000065725 -0.000152438 27 8 -0.000297845 -0.000168747 0.000437617 28 1 -0.000006706 0.000013735 -0.000064491 29 1 -0.000041161 -0.000003778 -0.000013100 30 6 0.000083008 -0.000001314 -0.000245236 31 6 -0.000018867 -0.000011862 0.000067653 32 1 -0.000097106 0.000001743 0.000052740 33 1 0.000099506 -0.000025358 -0.000154919 34 7 0.000165707 -0.000116170 0.000050532 35 1 -0.000018467 0.000005317 -0.000020877 36 1 -0.000036638 -0.000007021 0.000076782 37 1 -0.000030366 0.000028806 0.000048895 38 1 -0.000047602 0.000019025 0.000003277 ------------------------------------------------------------------- Cartesian Forces: Max 0.000448261 RMS 0.000143295 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000424681 RMS 0.000103550 Search for a local minimum. Step number 28 out of a maximum of 211 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 21 22 23 24 25 26 27 28 DE= -1.14D-05 DEPred=-8.98D-06 R= 1.27D+00 TightC=F SS= 1.41D+00 RLast= 8.96D-02 DXNew= 4.1692D+00 2.6895D-01 Trust test= 1.27D+00 RLast= 8.96D-02 DXMaxT set to 2.48D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -1 0 1 1 1 1 ITU= 0 1 1 1 1 0 1 0 Eigenvalues --- 0.00058 0.00283 0.00312 0.00475 0.00525 Eigenvalues --- 0.00704 0.00870 0.01103 0.01304 0.01439 Eigenvalues --- 0.01534 0.01818 0.01853 0.01921 0.01994 Eigenvalues --- 0.02033 0.02128 0.02159 0.02318 0.02325 Eigenvalues --- 0.02415 0.02469 0.02691 0.02926 0.03515 Eigenvalues --- 0.03918 0.04068 0.05264 0.05310 0.05393 Eigenvalues --- 0.05624 0.05739 0.05855 0.07670 0.08442 Eigenvalues --- 0.08795 0.09727 0.11957 0.13068 0.14964 Eigenvalues --- 0.15400 0.15661 0.15885 0.15979 0.15989 Eigenvalues --- 0.16009 0.16018 0.16069 0.16133 0.16801 Eigenvalues --- 0.17046 0.18733 0.21254 0.21592 0.22211 Eigenvalues --- 0.22761 0.23399 0.23727 0.23857 0.24417 Eigenvalues --- 0.24643 0.25008 0.25067 0.25448 0.26071 Eigenvalues --- 0.27183 0.28699 0.29116 0.30225 0.31129 Eigenvalues --- 0.33535 0.33581 0.33668 0.33774 0.33883 Eigenvalues --- 0.33925 0.34087 0.34998 0.35375 0.35883 Eigenvalues --- 0.36529 0.37315 0.37679 0.38443 0.38696 Eigenvalues --- 0.38941 0.39071 0.39388 0.39849 0.41216 Eigenvalues --- 0.42555 0.42815 0.42995 0.43565 0.43994 Eigenvalues --- 0.45734 0.46569 0.47631 0.50769 0.52513 Eigenvalues --- 0.54688 0.55999 0.57445 0.57513 0.58634 Eigenvalues --- 0.68977 0.79932 0.87859 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 28 27 26 25 24 23 22 21 RFO step: Lambda=-3.56700172D-05. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. RFO-DIIS uses 5 points instead of 8 DidBck=F Rises=F RFO-DIIS coefs: 2.01632 0.14902 -0.38298 -1.14580 0.36344 RFO-DIIS coefs: 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.05788085 RMS(Int)= 0.00127396 Iteration 2 RMS(Cart)= 0.00226929 RMS(Int)= 0.00004488 Iteration 3 RMS(Cart)= 0.00000418 RMS(Int)= 0.00004485 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004485 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86493 -0.00021 0.00052 -0.00018 0.00034 2.86527 R2 2.63089 -0.00035 0.00160 -0.00062 0.00098 2.63186 R3 2.78072 -0.00001 -0.00164 -0.00011 -0.00175 2.77897 R4 2.03338 0.00011 -0.00059 0.00011 -0.00048 2.03290 R5 2.04741 -0.00008 -0.00000 0.00001 0.00001 2.04742 R6 2.04669 -0.00005 0.00061 -0.00018 0.00043 2.04712 R7 2.04978 0.00015 -0.00048 0.00009 -0.00040 2.04939 R8 1.79293 -0.00030 0.00038 -0.00019 0.00019 1.79313 R9 2.58800 0.00003 0.00015 0.00042 0.00057 2.58858 R10 2.43015 0.00022 -0.00082 0.00004 -0.00078 2.42937 R11 2.51247 0.00006 -0.00069 0.00017 -0.00052 2.51195 R12 2.72085 0.00015 0.00008 0.00019 0.00026 2.72111 R13 2.58747 0.00010 -0.00080 0.00000 -0.00083 2.58664 R14 2.58394 0.00004 0.00044 0.00026 0.00070 2.58464 R15 2.02374 -0.00003 0.00013 -0.00000 0.00013 2.02387 R16 2.64130 -0.00026 0.00118 -0.00051 0.00068 2.64198 R17 2.26763 0.00018 -0.00076 0.00007 -0.00070 2.26693 R18 2.54497 0.00001 -0.00026 0.00056 0.00033 2.54530 R19 1.88170 0.00001 0.00002 0.00008 0.00010 1.88181 R20 2.63991 0.00004 -0.00020 0.00033 0.00017 2.64008 R21 2.57041 0.00030 -0.00053 0.00024 -0.00032 2.57009 R22 2.62075 -0.00015 0.00052 0.00041 0.00092 2.62167 R23 2.62152 0.00005 -0.00071 -0.00019 -0.00090 2.62062 R24 2.60754 -0.00011 -0.00065 -0.00024 -0.00090 2.60665 R25 2.61652 0.00006 0.00020 0.00038 0.00058 2.61710 R26 2.02881 -0.00003 0.00005 0.00000 0.00005 2.02887 R27 2.61676 -0.00014 0.00047 0.00064 0.00112 2.61788 R28 2.57092 -0.00033 -0.00053 -0.00008 -0.00060 2.57032 R29 2.61626 -0.00010 -0.00087 -0.00025 -0.00110 2.61516 R30 2.03006 0.00001 0.00007 -0.00001 0.00006 2.03012 R31 2.02821 0.00003 -0.00006 0.00003 -0.00002 2.02818 R32 2.68437 0.00006 -0.00120 0.00002 -0.00117 2.68319 R33 2.88267 -0.00009 -0.00002 0.00009 0.00008 2.88274 R34 2.05012 -0.00004 0.00010 -0.00011 -0.00001 2.05012 R35 2.04902 0.00008 -0.00000 0.00002 0.00001 2.04903 R36 2.73968 -0.00012 0.00023 -0.00009 0.00014 2.73982 R37 2.04795 -0.00001 -0.00001 -0.00005 -0.00007 2.04788 R38 2.04821 0.00004 -0.00015 0.00005 -0.00010 2.04811 R39 1.89271 -0.00005 0.00012 -0.00005 0.00007 1.89278 R40 1.89255 -0.00003 0.00003 -0.00001 0.00002 1.89257 A1 1.88663 -0.00017 0.00071 -0.00059 0.00012 1.88675 A2 1.95230 0.00005 0.00140 -0.00046 0.00094 1.95323 A3 1.92411 0.00007 -0.00167 0.00066 -0.00102 1.92309 A4 1.91572 -0.00003 0.00191 -0.00102 0.00089 1.91661 A5 1.94530 0.00013 -0.00175 0.00103 -0.00072 1.94458 A6 1.84046 -0.00003 -0.00062 0.00041 -0.00021 1.84025 A7 1.91370 -0.00011 0.00003 -0.00002 0.00001 1.91371 A8 1.91728 -0.00001 0.00062 -0.00080 -0.00018 1.91710 A9 1.93347 -0.00001 0.00177 0.00062 0.00239 1.93586 A10 1.90251 0.00010 -0.00102 0.00005 -0.00097 1.90154 A11 1.89136 0.00005 -0.00055 0.00005 -0.00051 1.89086 A12 1.90507 -0.00002 -0.00091 0.00012 -0.00080 1.90427 A13 1.91311 0.00003 0.00039 -0.00147 -0.00108 1.91203 A14 2.10710 0.00002 0.00058 0.00022 0.00074 2.10784 A15 2.03399 -0.00007 -0.00024 -0.00012 -0.00034 2.03365 A16 2.11847 0.00009 0.00029 0.00016 0.00057 2.11904 A17 2.13071 -0.00002 -0.00006 -0.00004 -0.00025 2.13046 A18 2.10507 -0.00000 0.00046 0.00010 0.00051 2.10558 A19 2.13800 -0.00010 0.00070 0.00019 0.00091 2.13891 A20 2.03992 0.00011 -0.00121 -0.00029 -0.00148 2.03844 A21 2.08201 0.00008 -0.00328 0.00066 -0.00262 2.07938 A22 2.07756 -0.00022 0.00402 -0.00090 0.00312 2.08068 A23 2.12045 0.00013 0.00007 0.00005 0.00009 2.12053 A24 2.04712 -0.00002 -0.00047 -0.00014 -0.00064 2.04648 A25 2.14643 0.00025 -0.00180 0.00064 -0.00115 2.14528 A26 2.08964 -0.00023 0.00227 -0.00050 0.00179 2.09143 A27 2.15116 -0.00006 0.00042 -0.00017 0.00024 2.15141 A28 2.09135 0.00014 -0.00056 0.00031 -0.00016 2.09119 A29 2.04066 -0.00009 0.00013 -0.00013 -0.00009 2.04057 A30 2.06402 0.00002 -0.00148 -0.00015 -0.00184 2.06218 A31 2.12248 0.00010 -0.00052 -0.00004 -0.00087 2.12161 A32 2.08732 -0.00012 -0.00114 -0.00033 -0.00169 2.08563 A33 2.07257 0.00004 -0.00025 0.00033 -0.00023 2.07234 A34 2.08717 0.00008 -0.00028 0.00006 -0.00029 2.08688 A35 2.11127 -0.00011 0.00061 0.00005 0.00072 2.11200 A36 2.08474 0.00003 -0.00033 -0.00010 -0.00043 2.08430 A37 2.11147 -0.00011 0.00003 -0.00034 -0.00046 2.11101 A38 2.06421 0.00009 -0.00036 0.00019 -0.00006 2.06414 A39 2.10745 0.00002 0.00029 0.00016 0.00047 2.10793 A40 2.08333 -0.00006 -0.00009 -0.00006 -0.00018 2.08315 A41 2.07482 0.00006 0.00008 0.00020 0.00030 2.07511 A42 2.12500 0.00001 0.00003 -0.00015 -0.00011 2.12490 A43 2.09753 -0.00001 0.00008 -0.00003 0.00002 2.09755 A44 2.04635 -0.00008 -0.00089 -0.00033 -0.00122 2.04513 A45 2.13894 0.00009 0.00104 0.00025 0.00129 2.14023 A46 2.10418 0.00005 -0.00003 0.00001 -0.00002 2.10417 A47 2.08765 -0.00001 -0.00038 -0.00013 -0.00052 2.08713 A48 2.09132 -0.00005 0.00038 0.00013 0.00051 2.09184 A49 2.08900 -0.00003 0.00013 0.00003 0.00016 2.08916 A50 2.08295 0.00005 0.00020 -0.00008 0.00011 2.08306 A51 2.11112 -0.00002 -0.00029 0.00003 -0.00026 2.11086 A52 2.06463 -0.00042 0.00613 0.00032 0.00645 2.07108 A53 1.94187 -0.00038 -0.00005 -0.00029 -0.00034 1.94153 A54 1.92010 0.00007 0.00097 -0.00051 0.00045 1.92055 A55 1.86148 0.00021 0.00050 -0.00010 0.00040 1.86188 A56 1.93791 0.00012 -0.00037 0.00024 -0.00013 1.93778 A57 1.91424 0.00004 -0.00097 0.00047 -0.00050 1.91374 A58 1.88586 -0.00005 -0.00006 0.00020 0.00013 1.88599 A59 1.99241 -0.00011 -0.00018 0.00022 0.00004 1.99245 A60 1.89740 0.00005 0.00060 -0.00022 0.00037 1.89777 A61 1.91656 0.00002 -0.00002 0.00023 0.00022 1.91678 A62 1.89874 0.00001 0.00004 -0.00024 -0.00019 1.89855 A63 1.88982 0.00007 -0.00016 0.00014 -0.00002 1.88980 A64 1.86469 -0.00004 -0.00030 -0.00017 -0.00047 1.86422 A65 1.95257 -0.00001 0.00005 -0.00006 -0.00001 1.95256 A66 1.95054 0.00004 -0.00036 0.00004 -0.00032 1.95022 A67 1.88172 0.00001 -0.00063 0.00007 -0.00057 1.88115 D1 1.05468 0.00006 -0.00851 0.00267 -0.00583 1.04885 D2 -3.13810 0.00011 -0.00936 0.00222 -0.00714 3.13795 D3 -1.03202 0.00007 -0.00895 0.00224 -0.00671 -1.03873 D4 -3.11744 -0.00007 -0.00480 0.00073 -0.00406 -3.12151 D5 -1.02704 -0.00002 -0.00565 0.00028 -0.00537 -1.03241 D6 1.07903 -0.00006 -0.00524 0.00030 -0.00494 1.07409 D7 -1.07553 -0.00004 -0.00577 0.00137 -0.00440 -1.07992 D8 1.01488 0.00002 -0.00662 0.00092 -0.00570 1.00918 D9 3.12095 -0.00003 -0.00621 0.00094 -0.00527 3.11568 D10 -2.88485 -0.00005 -0.00725 0.00216 -0.00509 -2.88994 D11 1.26468 0.00003 -0.01058 0.00372 -0.00686 1.25782 D12 -0.76772 0.00001 -0.00996 0.00323 -0.00672 -0.77444 D13 -1.36495 0.00004 0.03217 -0.00304 0.02913 -1.33582 D14 1.69245 -0.00000 0.04285 -0.00555 0.03730 1.72976 D15 0.72915 -0.00018 0.03524 -0.00476 0.03048 0.75963 D16 -2.49663 -0.00022 0.04592 -0.00727 0.03865 -2.45798 D17 2.82653 -0.00006 0.03381 -0.00383 0.02998 2.85651 D18 -0.39925 -0.00010 0.04449 -0.00634 0.03815 -0.36110 D19 0.04353 -0.00000 -0.01088 0.00020 -0.01069 0.03284 D20 -3.10052 0.00005 -0.00848 0.00030 -0.00820 -3.10872 D21 -0.00528 0.00004 -0.00006 0.00086 0.00080 -0.00448 D22 3.14149 -0.00003 0.00354 -0.00088 0.00267 -3.13903 D23 -0.00215 -0.00000 -0.00285 -0.00003 -0.00288 -0.00503 D24 -3.12161 0.00000 0.00022 -0.00027 -0.00006 -3.12167 D25 3.13309 0.00000 -0.00639 0.00017 -0.00622 3.12688 D26 0.01363 0.00001 -0.00332 -0.00007 -0.00339 0.01024 D27 -0.01670 -0.00003 0.00726 -0.00095 0.00631 -0.01039 D28 3.11985 0.00003 0.00375 0.00074 0.00450 3.12435 D29 3.13129 -0.00004 0.01082 -0.00116 0.00966 3.14096 D30 -0.01534 0.00003 0.00732 0.00053 0.00785 -0.00749 D31 3.12106 -0.00007 -0.02486 -0.00307 -0.02793 3.09313 D32 -0.02723 -0.00006 -0.02860 -0.00285 -0.03145 -0.05869 D33 3.09715 -0.00002 0.00292 -0.00155 0.00134 3.09849 D34 0.04189 0.00004 -0.00824 0.00107 -0.00717 0.03471 D35 -0.06537 -0.00003 0.00003 -0.00131 -0.00130 -0.06667 D36 -3.12064 0.00003 -0.01112 0.00131 -0.00981 -3.13044 D37 -3.11784 0.00001 0.00448 0.00138 0.00583 -3.11201 D38 0.02612 -0.00005 0.00217 0.00128 0.00342 0.02954 D39 -0.06236 -0.00004 0.01523 -0.00116 0.01407 -0.04830 D40 3.08160 -0.00009 0.01292 -0.00126 0.01166 3.09326 D41 -0.10600 0.00006 -0.01185 -0.00026 -0.01210 -0.11810 D42 -3.10038 0.00007 0.01530 0.00381 0.01910 -3.08128 D43 3.04045 -0.00000 -0.00848 -0.00189 -0.01035 3.03010 D44 0.04607 0.00001 0.01867 0.00218 0.02085 0.06692 D45 -0.03509 -0.00001 -0.02323 -0.00258 -0.02579 -0.06088 D46 3.10836 -0.00004 -0.02137 -0.00272 -0.02407 3.08429 D47 -3.02755 -0.00001 0.00430 0.00153 0.00583 -3.02171 D48 0.11591 -0.00003 0.00617 0.00139 0.00755 0.12346 D49 0.03954 0.00006 0.02408 0.00247 0.02654 0.06608 D50 -3.11289 0.00010 0.01812 0.00382 0.02194 -3.09095 D51 -0.00990 -0.00003 0.00098 0.00016 0.00115 -0.00875 D52 -3.14040 -0.00006 0.00709 -0.00122 0.00587 -3.13453 D53 3.12986 -0.00000 -0.00085 0.00030 -0.00054 3.12932 D54 -0.00063 -0.00004 0.00526 -0.00108 0.00418 0.00355 D55 -3.13008 0.00006 -0.00721 0.00072 -0.00649 -3.13657 D56 -0.01657 -0.00003 0.00115 -0.00391 -0.00276 -0.01933 D57 0.01337 0.00004 -0.00535 0.00057 -0.00478 0.00860 D58 3.12688 -0.00005 0.00301 -0.00405 -0.00104 3.12583 D59 -3.13912 -0.00004 0.00561 -0.00121 0.00439 -3.13473 D60 0.01087 -0.00003 0.00388 -0.00068 0.00320 0.01407 D61 -0.00834 -0.00000 -0.00034 0.00013 -0.00021 -0.00854 D62 -3.14152 -0.00000 -0.00206 0.00066 -0.00140 3.14026 D63 0.00467 0.00005 -0.00455 0.00133 -0.00321 0.00145 D64 -3.12842 -0.00002 -0.00074 0.00018 -0.00057 -3.12899 D65 3.13761 0.00005 -0.00277 0.00079 -0.00198 3.13562 D66 0.00451 -0.00002 0.00104 -0.00037 0.00067 0.00518 D67 -0.01700 0.00001 0.00055 0.00087 0.00142 -0.01558 D68 3.10839 -0.00002 0.00280 -0.00077 0.00204 3.11043 D69 -3.12897 0.00011 -0.00823 0.00575 -0.00248 -3.13145 D70 -0.00357 0.00007 -0.00598 0.00412 -0.00186 -0.00544 D71 1.84611 0.00030 0.04725 0.00678 0.05402 1.90013 D72 -1.32429 0.00021 0.05580 0.00203 0.05783 -1.26646 D73 0.00795 -0.00005 0.00444 -0.00183 0.00261 0.01056 D74 -3.11718 -0.00002 0.00215 -0.00017 0.00198 -3.11520 D75 3.14102 0.00002 0.00063 -0.00068 -0.00005 3.14097 D76 0.01590 0.00005 -0.00167 0.00098 -0.00068 0.01521 D77 1.88637 0.00019 0.02138 0.00755 0.02893 1.91530 D78 -0.26872 0.00026 0.02119 0.00781 0.02901 -0.23971 D79 -2.30986 0.00016 0.02048 0.00790 0.02838 -2.28147 D80 3.04681 0.00004 -0.00245 0.00086 -0.00159 3.04522 D81 0.92373 0.00006 -0.00282 0.00117 -0.00165 0.92208 D82 -1.11060 0.00007 -0.00279 0.00137 -0.00142 -1.11202 D83 -1.09148 -0.00006 -0.00150 0.00016 -0.00134 -1.09282 D84 3.06863 -0.00003 -0.00187 0.00048 -0.00140 3.06723 D85 1.03430 -0.00003 -0.00184 0.00068 -0.00117 1.03313 D86 0.99152 -0.00002 -0.00243 0.00086 -0.00157 0.98995 D87 -1.13155 0.00000 -0.00280 0.00117 -0.00163 -1.13318 D88 3.11730 0.00001 -0.00277 0.00137 -0.00140 3.11590 D89 1.04558 0.00002 -0.00350 -0.00017 -0.00368 1.04191 D90 -1.06644 -0.00001 -0.00247 -0.00025 -0.00272 -1.06916 D91 -3.11526 0.00001 -0.00282 -0.00049 -0.00331 -3.11857 D92 1.05590 -0.00002 -0.00179 -0.00056 -0.00235 1.05355 D93 -1.09484 0.00001 -0.00324 -0.00073 -0.00397 -1.09882 D94 3.07632 -0.00002 -0.00221 -0.00081 -0.00302 3.07330 Item Value Threshold Converged? Maximum Force 0.000425 0.000450 YES RMS Force 0.000104 0.000300 YES Maximum Displacement 0.280461 0.001800 NO RMS Displacement 0.058008 0.001200 NO Predicted change in Energy=-1.609748D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 7.031365 -5.524592 2.439129 2 6 0 6.927201 -5.982945 3.880668 3 8 0 6.813734 -6.627836 1.617445 4 7 0 5.520213 -2.183224 1.863512 5 6 0 3.829104 -3.877240 1.697869 6 6 0 4.744932 -4.811431 1.933433 7 7 0 6.055207 -4.470052 2.126667 8 6 0 6.470111 -3.134960 2.124824 9 1 0 7.996168 -5.084414 2.258376 10 1 0 7.673914 -6.743277 4.076037 11 1 0 7.095979 -5.144924 4.546064 12 1 0 5.949062 -6.405397 4.082894 13 1 0 7.089138 -6.423990 0.732586 14 6 0 4.293819 -2.514700 1.666617 15 8 0 7.618058 -2.866532 2.346680 16 7 0 3.376121 -1.563260 1.408224 17 1 0 4.509162 -5.855804 1.959966 18 8 0 2.516594 -4.202439 1.485371 19 1 0 3.655391 -0.609921 1.477431 20 6 0 2.022330 -1.874411 1.259087 21 6 0 1.615278 -3.199842 1.306148 22 6 0 0.286176 -3.535830 1.153542 23 6 0 1.078066 -0.878434 1.060270 24 6 0 -0.649801 -2.533327 0.961439 25 1 0 0.004846 -4.571157 1.193949 26 6 0 -0.260711 -1.205904 0.920414 27 8 0 1.524727 0.406140 1.040764 28 1 0 -1.687412 -2.790021 0.853821 29 1 0 -0.983686 -0.422499 0.795957 30 6 0 1.537830 1.103958 -0.195743 31 6 0 0.476546 2.199406 -0.223429 32 1 0 1.400593 0.408190 -1.016735 33 1 0 2.522459 1.547699 -0.292218 34 7 0 0.517032 3.035026 -1.407560 35 1 0 0.601459 2.827212 0.651011 36 1 0 -0.510328 1.756910 -0.153252 37 1 0 0.384291 2.502021 -2.245130 38 1 0 1.389032 3.520803 -1.489129 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.516236 0.000000 3 O 1.392722 2.356043 0.000000 4 N 3.712097 4.526192 4.635550 0.000000 5 C 3.676644 4.335528 4.059588 2.399370 0.000000 6 C 2.447877 3.150629 2.771122 2.741062 1.329264 7 N 1.470569 2.475022 2.343225 2.363272 2.343251 8 C 2.474699 3.376823 3.546222 1.369815 2.776362 9 H 1.075766 2.140533 2.047216 3.834473 4.374455 10 H 2.139516 1.083446 2.607280 5.507067 5.352795 11 H 2.141845 1.083290 3.294769 4.295439 4.515718 12 H 2.156192 1.084489 2.622133 4.789188 4.071135 13 H 1.929907 3.182949 0.948881 4.660967 4.248002 14 C 4.141303 4.885227 4.823928 1.285568 1.439949 15 O 2.723608 3.541530 3.914860 2.258609 3.974752 16 N 5.487780 6.185205 6.124613 2.277888 2.375625 17 H 2.588592 3.090659 2.454466 3.810430 2.108528 18 O 4.800094 5.325514 4.936133 3.638948 1.368792 19 H 6.039542 6.734217 6.797797 2.470202 3.279352 20 C 6.309260 6.914514 6.758774 3.563128 2.732817 21 C 6.001842 6.526127 6.234741 4.073412 2.348051 22 C 7.148810 7.584774 7.237729 5.452407 3.600721 23 C 7.676575 8.259724 8.140267 4.698972 4.119172 24 C 8.374459 8.822286 8.538133 6.245429 4.733818 25 H 7.199408 7.558478 7.125323 6.047298 3.919235 26 C 8.609990 9.124105 8.940412 5.938322 4.946419 27 O 8.212921 8.835846 8.819466 4.831731 4.908084 28 H 9.274058 9.673061 9.358495 7.303255 5.685633 29 H 9.642220 10.149686 9.999040 6.822061 5.992631 30 C 9.003286 9.792172 9.534330 5.559268 5.800693 31 C 10.474494 11.198457 11.021297 7.000096 7.201158 32 H 8.879555 9.765990 9.259950 5.655308 5.624203 33 H 8.820873 9.670849 9.428745 5.249141 5.924334 34 N 11.423687 12.262929 11.923507 7.934851 8.270002 35 H 10.690824 11.316562 11.354484 7.125221 7.514206 36 H 10.798974 11.467113 11.273030 7.480602 7.348535 37 H 11.425953 12.342192 11.815732 8.075280 8.252815 38 H 11.361615 12.240394 11.919441 7.800177 8.416766 6 7 8 9 10 6 C 0.000000 7 N 1.367735 0.000000 8 C 2.413177 1.398076 0.000000 9 H 3.278817 2.040127 2.479326 0.000000 10 H 4.111169 3.404087 4.275082 2.481847 0.000000 11 H 3.530507 2.718849 3.208438 2.459171 1.763425 12 H 2.934423 2.753843 3.847244 3.043766 1.757648 13 H 3.088314 2.613494 3.624808 2.223780 3.409189 14 C 2.355773 2.671617 2.308879 4.545437 5.925472 15 O 3.494031 2.249929 1.199607 2.251614 4.245344 16 N 3.563720 4.017848 3.543519 5.870786 7.240223 17 H 1.070984 2.082871 3.357899 3.583755 3.909094 18 O 2.353109 3.606197 4.144720 5.603673 6.305978 19 H 4.364370 4.591431 3.836351 6.282779 7.779418 20 C 4.061206 4.873823 4.703322 6.854885 7.973799 21 C 3.575674 4.690379 4.923803 6.721169 7.545547 22 C 4.702754 5.924648 6.272569 7.941206 8.567810 23 C 5.447640 6.229675 5.941324 8.184489 9.327188 24 C 5.936134 7.075719 7.239377 9.107298 9.834055 25 H 4.803435 6.122667 6.687962 8.078222 8.475797 26 C 6.251599 7.211139 7.104634 9.220035 10.177363 27 O 6.195936 6.744011 6.178300 8.573699 9.906541 28 H 6.828376 8.024388 8.263148 10.050311 10.660457 29 H 7.305726 8.227970 8.042537 10.223008 11.210049 30 C 7.057671 7.541212 6.905132 9.275170 10.838761 31 C 8.486638 9.007002 8.360178 10.759095 12.258022 32 H 6.865314 7.439332 6.937097 9.186766 10.790476 33 H 7.094466 7.385435 6.584326 8.969501 10.693897 34 N 9.518627 9.974384 9.272843 11.631933 13.300602 35 H 8.784182 9.228814 8.494746 10.948022 12.383243 36 H 8.666897 9.331631 8.823069 11.179452 12.534826 37 H 9.484838 9.994083 9.375994 11.652306 13.363057 38 H 9.612602 9.934834 9.120153 11.478145 13.259794 11 12 13 14 15 11 H 0.000000 12 H 1.765994 0.000000 13 H 4.022272 3.539023 0.000000 14 C 4.802228 4.869882 4.895791 0.000000 15 O 3.209506 4.280602 3.942151 3.411280 0.000000 16 N 6.042491 6.100834 6.153834 1.346913 4.535774 17 H 3.726241 2.623392 2.913000 3.360864 4.330188 18 O 5.588102 4.835492 5.139079 2.457609 5.343354 19 H 6.466870 6.755509 6.793292 2.017812 4.642264 20 C 6.873310 6.627439 6.829965 2.394935 5.786133 21 C 6.657213 6.063628 6.378656 2.788179 6.101407 22 C 7.776362 6.991694 7.402632 4.167391 7.458419 23 C 8.158981 7.963050 8.184959 3.658700 6.955492 24 C 8.925642 8.263256 8.664919 4.993697 8.389721 25 H 7.864480 6.858873 7.337100 4.779929 7.886414 26 C 9.098467 8.694669 9.015763 4.797240 8.177219 27 O 8.610476 8.673311 8.815232 4.073189 7.038784 28 H 9.814590 9.045086 9.499909 6.042480 9.424768 29 H 10.081943 9.729440 10.059443 5.743466 9.075683 30 C 9.613859 9.703407 9.399405 4.915134 7.694015 31 C 10.977438 11.069575 10.908864 6.353475 9.125261 32 H 9.706659 9.649858 9.060814 4.910643 7.790586 33 H 9.440194 9.702317 9.244058 4.845393 7.239775 34 N 12.068130 12.197279 11.715195 7.383369 9.967310 35 H 10.995690 11.207843 11.299619 6.572747 9.193839 36 H 11.294901 11.237967 11.201058 6.681197 9.679696 37 H 12.232859 12.261837 11.554023 7.466837 10.111056 38 H 12.003650 12.262575 11.675878 7.404310 9.711449 16 17 18 19 20 16 N 0.000000 17 H 4.473716 0.000000 18 O 2.776689 2.632335 0.000000 19 H 0.995810 5.336765 3.768701 0.000000 20 C 1.397070 4.746268 2.390652 2.076896 0.000000 21 C 2.406115 3.981982 1.360034 3.301378 1.387327 22 C 3.674731 4.885305 2.351434 4.474088 2.405345 23 C 2.423038 6.111963 3.646790 2.624638 1.386770 24 C 4.165177 6.216978 3.617527 4.743461 2.768222 25 H 4.523146 4.746152 2.555339 5.394278 3.368520 26 C 3.686761 6.741953 4.124539 4.000165 2.402889 27 O 2.727860 6.997409 4.735026 2.400580 2.344394 28 H 5.239434 7.001437 4.479671 5.804074 3.842495 29 H 4.547979 7.813264 5.197614 4.692608 3.370262 30 C 3.614703 7.868557 5.651723 3.197023 3.349918 31 C 5.022697 9.269068 6.932923 4.570591 4.602530 32 H 3.697263 7.600104 5.363198 3.513051 3.282710 33 H 3.646685 7.989442 6.018633 3.011730 3.790450 34 N 6.103054 10.311362 8.046626 5.608753 5.786147 35 H 5.248654 9.611363 7.333478 4.671548 4.949130 36 H 5.344737 9.360256 6.881946 5.061050 4.647100 37 H 6.230935 10.225000 7.963236 5.851644 5.840878 38 H 6.179876 10.466720 8.352694 5.567741 6.087863 21 22 23 24 25 21 C 0.000000 22 C 1.379379 0.000000 23 C 2.395410 2.774445 0.000000 24 C 2.386137 1.384908 2.394570 0.000000 25 H 2.118156 1.073630 3.847840 2.152992 0.000000 26 C 2.764763 2.404577 1.385323 1.383881 3.386779 27 O 3.616868 4.133504 1.360154 3.657231 5.206438 28 H 3.358618 2.130989 3.368183 1.074295 2.480297 29 H 3.837778 3.381308 2.128041 2.143468 4.283335 30 C 4.558988 4.991477 2.391408 4.399391 6.040548 31 C 5.726098 5.901290 3.388630 5.007129 6.933397 32 H 4.296484 4.637599 2.464422 4.095096 5.623978 33 H 5.090865 5.738768 3.130754 5.318804 6.781407 34 N 6.887956 7.056110 4.660485 6.162809 8.055074 35 H 6.146741 6.390638 3.758519 5.513384 7.442218 36 H 5.587257 5.509558 3.307668 4.434876 6.490361 37 H 6.829213 6.929375 4.778543 6.058561 7.874077 38 H 7.282296 7.615515 5.094057 6.842120 8.636822 26 27 28 29 30 26 C 0.000000 27 O 2.408519 0.000000 28 H 2.132917 4.535221 0.000000 29 H 1.073268 2.653057 2.470574 0.000000 30 C 3.133053 1.419884 5.163995 3.109917 0.000000 31 C 3.667161 2.431598 5.544147 3.169513 1.525483 32 H 3.019566 2.061241 4.823205 3.108163 1.084875 33 H 4.098640 2.018779 6.152418 4.166396 1.084301 34 N 4.899984 3.731056 6.626054 4.366019 2.497909 35 H 4.133031 2.620291 6.069051 3.618607 2.136209 36 H 3.161224 2.718768 4.803572 2.423817 2.150140 37 H 4.917866 4.060839 6.473111 4.435357 2.735913 38 H 5.556016 4.014959 7.401379 5.138194 2.745200 31 32 33 34 35 31 C 0.000000 32 H 2.166022 0.000000 33 H 2.148305 1.755560 0.000000 34 N 1.449850 2.798873 2.734569 0.000000 35 H 1.083692 3.044940 2.493407 2.070756 0.000000 36 H 1.083812 2.493244 3.043169 2.064543 1.740246 37 H 2.046305 2.631720 3.048993 1.001618 2.922421 38 H 2.044680 3.148277 2.571068 1.001507 2.383598 36 37 38 36 H 0.000000 37 H 2.394053 0.000000 38 H 2.916068 1.618319 0.000000 Stoichiometry C14H16N4O4 Framework group C1[X(C14H16N4O4)] Deg. of freedom 108 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.893360 -0.356302 0.258731 2 6 0 5.529964 0.177406 -1.009678 3 8 0 5.252432 0.483943 1.309794 4 7 0 1.456384 -1.653417 -0.274519 5 6 0 1.378186 0.712198 0.118836 6 6 0 2.699845 0.730250 0.259674 7 7 0 3.428188 -0.422371 0.151590 8 6 0 2.820433 -1.644969 -0.149251 9 1 0 5.213328 -1.367710 0.437471 10 1 0 6.607584 0.191509 -0.898363 11 1 0 5.271098 -0.459270 -1.847025 12 1 0 5.194932 1.188132 -1.215358 13 1 0 5.059226 0.059272 2.136051 14 6 0 0.778196 -0.567863 -0.154856 15 8 0 3.493701 -2.628365 -0.285993 16 7 0 -0.562653 -0.598789 -0.278718 17 1 0 3.243433 1.625749 0.482384 18 8 0 0.632109 1.853296 0.240728 19 1 0 -0.988685 -1.452762 -0.563085 20 6 0 -1.328914 0.568221 -0.226376 21 6 0 -0.709609 1.782949 0.029697 22 6 0 -1.443209 2.949241 0.095124 23 6 0 -2.701258 0.531182 -0.422414 24 6 0 -2.812338 2.902421 -0.108007 25 1 0 -0.933199 3.872324 0.296346 26 6 0 -3.443669 1.699716 -0.372673 27 8 0 -3.258258 -0.680747 -0.688866 28 1 0 -3.385590 3.810168 -0.069428 29 1 0 -4.500604 1.659621 -0.554846 30 6 0 -4.060662 -1.295563 0.308241 31 6 0 -5.532490 -1.301372 -0.092741 32 1 0 -3.918589 -0.795355 1.260375 33 1 0 -3.705927 -2.315323 0.408048 34 7 0 -6.393613 -2.026210 0.821121 35 1 0 -5.622694 -1.740388 -1.079411 36 1 0 -5.896932 -0.283454 -0.168043 37 1 0 -6.361946 -1.643780 1.746314 38 1 0 -6.140453 -2.993335 0.881097 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6270720 0.1311639 0.1127243 Standard basis: 6-31G(d) (6D, 7F) There are 362 symmetry adapted cartesian basis functions of A symmetry. There are 362 symmetry adapted basis functions of A symmetry. 362 basis functions, 680 primitive gaussians, 362 cartesian basis functions 80 alpha electrons 80 beta electrons nuclear repulsion energy 1791.0716416911 Hartrees. NAtoms= 38 NActive= 38 NUniq= 38 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 362 RedAO= T EigKep= 2.93D-04 NBF= 362 NBsUse= 362 1.00D-06 EigRej= -1.00D+00 NBFU= 362 Initial guess from the checkpoint file: "gau.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999998 0.001023 0.000294 0.001550 Ang= 0.22 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1056.70432811 A.U. after 13 cycles NFock= 13 Conv=0.63D-08 -V/T= 2.0014 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000637602 -0.000343333 -0.000213380 2 6 0.000399168 0.000087627 0.000022048 3 8 -0.000203458 0.000419301 0.000258311 4 7 0.000467719 -0.000095807 0.000125841 5 6 0.000026383 -0.000165611 0.000223621 6 6 0.000530164 -0.000234540 0.000017740 7 7 -0.000109798 0.000315332 -0.000156880 8 6 -0.000705334 0.000045956 0.000247509 9 1 0.000098716 0.000214108 -0.000151463 10 1 -0.000067463 0.000035749 -0.000193661 11 1 -0.000208129 -0.000038644 -0.000095644 12 1 -0.000262359 -0.000086948 -0.000002190 13 1 -0.000174256 -0.000129291 0.000364547 14 6 -0.000268568 0.000181486 -0.000636536 15 8 0.000604695 -0.000246293 0.000211647 16 7 -0.000062854 0.000016275 0.000595565 17 1 -0.000262137 0.000092925 -0.000057871 18 8 0.000099847 -0.000250003 -0.000183424 19 1 -0.000063156 0.000082475 -0.000254828 20 6 -0.000031785 -0.000616569 0.000150314 21 6 -0.000247778 0.000623935 -0.000109516 22 6 -0.000196199 -0.000107124 0.000005115 23 6 -0.000250541 0.000610201 -0.001120758 24 6 0.000023267 -0.000221100 0.000546289 25 1 0.000009319 0.000057740 -0.000053363 26 6 0.000456023 0.000243703 -0.000186327 27 8 -0.000270539 -0.000199779 0.001093298 28 1 -0.000001432 0.000077576 -0.000092043 29 1 -0.000095315 -0.000005526 -0.000082290 30 6 0.000076473 -0.000132923 -0.000546255 31 6 -0.000039074 -0.000009587 0.000143909 32 1 -0.000100872 -0.000010479 0.000128629 33 1 0.000150030 -0.000050963 -0.000282573 34 7 0.000290574 -0.000197077 0.000040964 35 1 -0.000016504 0.000008034 -0.000007034 36 1 -0.000107629 -0.000048100 0.000156277 37 1 -0.000071749 0.000027354 0.000071316 38 1 -0.000053050 0.000049922 0.000023099 ------------------------------------------------------------------- Cartesian Forces: Max 0.001120758 RMS 0.000291258 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001224961 RMS 0.000201613 Search for a local minimum. Step number 29 out of a maximum of 211 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 22 23 24 25 26 27 28 29 DE= -2.32D-05 DEPred=-1.61D-05 R= 1.44D+00 TightC=F SS= 1.41D+00 RLast= 1.51D-01 DXNew= 4.1692D+00 4.5389D-01 Trust test= 1.44D+00 RLast= 1.51D-01 DXMaxT set to 2.48D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -1 0 1 1 1 ITU= 1 0 1 1 1 1 0 1 0 Eigenvalues --- 0.00007 0.00285 0.00312 0.00449 0.00540 Eigenvalues --- 0.00633 0.00867 0.01121 0.01334 0.01439 Eigenvalues --- 0.01534 0.01817 0.01849 0.01925 0.02028 Eigenvalues --- 0.02090 0.02128 0.02170 0.02320 0.02326 Eigenvalues --- 0.02416 0.02472 0.02693 0.02918 0.03754 Eigenvalues --- 0.03950 0.04218 0.05259 0.05324 0.05393 Eigenvalues --- 0.05596 0.05803 0.05860 0.07657 0.08480 Eigenvalues --- 0.09127 0.09731 0.11955 0.13077 0.15121 Eigenvalues --- 0.15393 0.15638 0.15909 0.15974 0.15995 Eigenvalues --- 0.16008 0.16015 0.16087 0.16312 0.17009 Eigenvalues --- 0.17267 0.18778 0.21269 0.21629 0.22207 Eigenvalues --- 0.22849 0.23351 0.23729 0.23779 0.24399 Eigenvalues --- 0.24767 0.25002 0.25106 0.25497 0.26070 Eigenvalues --- 0.27197 0.28575 0.29036 0.30328 0.31283 Eigenvalues --- 0.33526 0.33572 0.33672 0.33768 0.33876 Eigenvalues --- 0.33936 0.34081 0.35003 0.35425 0.36046 Eigenvalues --- 0.36524 0.37314 0.37806 0.38685 0.38765 Eigenvalues --- 0.38954 0.39077 0.39369 0.40567 0.41634 Eigenvalues --- 0.42547 0.42815 0.42998 0.43667 0.43965 Eigenvalues --- 0.46220 0.46713 0.48024 0.50748 0.53557 Eigenvalues --- 0.54833 0.55936 0.57351 0.57512 0.59698 Eigenvalues --- 0.69377 0.85796 1.65879 Eigenvalue 1 is 7.12D-05 Eigenvector: D72 D71 D16 D18 D14 1 -0.39518 -0.37305 -0.26408 -0.26101 -0.25507 D32 D15 D17 D13 D31 1 0.20669 -0.19794 -0.19487 -0.18893 0.18141 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 29 28 27 26 25 24 23 22 21 RFO step: Lambda=-1.24893996D-04. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 9 DidBck=F Rises=F RFO-DIIS coefs: 3.00000 -1.16490 -0.83510 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.20993787 RMS(Int)= 0.02363360 Iteration 2 RMS(Cart)= 0.10474486 RMS(Int)= 0.00571481 Iteration 3 RMS(Cart)= 0.00935871 RMS(Int)= 0.00081341 Iteration 4 RMS(Cart)= 0.00006250 RMS(Int)= 0.00081302 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00081302 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86527 -0.00025 0.00097 0.00085 0.00183 2.86710 R2 2.63186 -0.00054 0.00258 0.00270 0.00528 2.63715 R3 2.77897 0.00003 -0.00450 -0.00447 -0.00897 2.77000 R4 2.03290 0.00020 -0.00124 -0.00120 -0.00244 2.03047 R5 2.04742 -0.00011 0.00006 0.00001 0.00007 2.04748 R6 2.04712 -0.00012 0.00112 0.00110 0.00222 2.04934 R7 2.04939 0.00027 -0.00102 -0.00109 -0.00211 2.04728 R8 1.79313 -0.00042 0.00059 0.00040 0.00098 1.79411 R9 2.58858 -0.00001 0.00137 0.00145 0.00297 2.59154 R10 2.42937 0.00055 -0.00188 -0.00219 -0.00416 2.42521 R11 2.51195 0.00015 -0.00133 -0.00139 -0.00288 2.50907 R12 2.72111 0.00018 0.00055 0.00071 0.00089 2.72200 R13 2.58664 0.00034 -0.00201 -0.00225 -0.00491 2.58174 R14 2.58464 0.00001 0.00172 0.00173 0.00354 2.58818 R15 2.02387 -0.00003 0.00034 0.00029 0.00063 2.02450 R16 2.64198 -0.00035 0.00188 0.00182 0.00395 2.64593 R17 2.26693 0.00056 -0.00171 -0.00196 -0.00367 2.26326 R18 2.54530 0.00006 0.00075 0.00097 0.00228 2.54758 R19 1.88181 0.00004 0.00023 0.00040 0.00063 1.88244 R20 2.64008 0.00010 0.00040 0.00057 0.00163 2.64171 R21 2.57009 0.00045 -0.00092 -0.00068 -0.00215 2.56794 R22 2.62167 -0.00037 0.00223 0.00229 0.00429 2.62595 R23 2.62062 0.00014 -0.00213 -0.00254 -0.00480 2.61582 R24 2.60665 0.00014 -0.00204 -0.00251 -0.00476 2.60189 R25 2.61710 -0.00001 0.00128 0.00161 0.00303 2.62013 R26 2.02887 -0.00006 0.00014 0.00016 0.00029 2.02916 R27 2.61788 -0.00036 0.00269 0.00296 0.00585 2.62373 R28 2.57032 -0.00059 -0.00137 -0.00225 -0.00362 2.56670 R29 2.61516 0.00019 -0.00256 -0.00305 -0.00528 2.60987 R30 2.03012 -0.00001 0.00013 0.00017 0.00030 2.03043 R31 2.02818 0.00007 -0.00008 0.00002 -0.00006 2.02812 R32 2.68319 0.00006 -0.00301 -0.00316 -0.00617 2.67702 R33 2.88274 -0.00013 0.00025 0.00006 0.00031 2.88306 R34 2.05012 -0.00008 -0.00002 -0.00002 -0.00004 2.05007 R35 2.04903 0.00014 0.00003 0.00004 0.00008 2.04911 R36 2.73982 -0.00017 0.00042 0.00027 0.00069 2.74051 R37 2.04788 -0.00000 -0.00015 -0.00018 -0.00032 2.04756 R38 2.04811 0.00013 -0.00026 -0.00030 -0.00056 2.04755 R39 1.89278 -0.00006 0.00022 0.00016 0.00038 1.89316 R40 1.89257 -0.00002 0.00008 0.00001 0.00009 1.89266 A1 1.88675 -0.00034 0.00031 0.00066 0.00094 1.88769 A2 1.95323 0.00009 0.00239 0.00256 0.00493 1.95816 A3 1.92309 0.00014 -0.00262 -0.00289 -0.00551 1.91758 A4 1.91661 -0.00003 0.00237 0.00250 0.00486 1.92147 A5 1.94458 0.00025 -0.00187 -0.00240 -0.00428 1.94031 A6 1.84025 -0.00010 -0.00059 -0.00047 -0.00105 1.83920 A7 1.91371 -0.00020 0.00005 -0.00015 -0.00011 1.91360 A8 1.91710 0.00003 -0.00037 -0.00024 -0.00063 1.91647 A9 1.93586 -0.00008 0.00595 0.00621 0.01214 1.94800 A10 1.90154 0.00017 -0.00249 -0.00262 -0.00512 1.89642 A11 1.89086 0.00010 -0.00133 -0.00136 -0.00271 1.88814 A12 1.90427 -0.00001 -0.00196 -0.00200 -0.00397 1.90030 A13 1.91203 0.00010 -0.00265 -0.00229 -0.00494 1.90709 A14 2.10784 -0.00003 0.00187 0.00181 0.00265 2.11049 A15 2.03365 -0.00005 -0.00079 -0.00091 -0.00126 2.03239 A16 2.11904 0.00010 0.00130 0.00175 0.00523 2.12427 A17 2.13046 -0.00005 -0.00057 -0.00092 -0.00427 2.12619 A18 2.10558 -0.00001 0.00130 0.00125 0.00169 2.10726 A19 2.13891 -0.00028 0.00215 0.00257 0.00511 2.14402 A20 2.03844 0.00029 -0.00358 -0.00396 -0.00715 2.03130 A21 2.07938 0.00013 -0.00679 -0.00643 -0.01336 2.06602 A22 2.08068 -0.00032 0.00825 0.00771 0.01585 2.09653 A23 2.12053 0.00019 0.00019 0.00022 -0.00035 2.12018 A24 2.04648 0.00003 -0.00155 -0.00167 -0.00358 2.04290 A25 2.14528 0.00042 -0.00299 -0.00316 -0.00600 2.13928 A26 2.09143 -0.00046 0.00455 0.00482 0.00951 2.10094 A27 2.15141 -0.00013 0.00060 0.00072 0.00126 2.15267 A28 2.09119 0.00024 -0.00052 -0.00027 0.00076 2.09194 A29 2.04057 -0.00011 -0.00010 -0.00047 -0.00209 2.03848 A30 2.06218 0.00009 -0.00446 -0.00533 -0.01362 2.04856 A31 2.12161 0.00008 -0.00206 -0.00307 -0.01073 2.11089 A32 2.08563 -0.00015 -0.00387 -0.00546 -0.01319 2.07245 A33 2.07234 0.00003 -0.00051 -0.00125 -0.00745 2.06490 A34 2.08688 0.00021 -0.00075 -0.00070 -0.00279 2.08409 A35 2.11200 -0.00032 0.00180 0.00188 0.00499 2.11699 A36 2.08430 0.00010 -0.00107 -0.00119 -0.00227 2.08204 A37 2.11101 -0.00016 -0.00095 -0.00174 -0.00531 2.10570 A38 2.06414 0.00018 -0.00029 0.00011 0.00171 2.06585 A39 2.10793 -0.00002 0.00111 0.00144 0.00300 2.11093 A40 2.08315 -0.00010 -0.00038 -0.00076 -0.00164 2.08151 A41 2.07511 0.00006 0.00061 0.00099 0.00184 2.07696 A42 2.12490 0.00004 -0.00021 -0.00021 -0.00018 2.12472 A43 2.09755 0.00002 0.00006 0.00007 -0.00029 2.09727 A44 2.04513 -0.00032 -0.00299 -0.00431 -0.00718 2.03795 A45 2.14023 0.00029 0.00315 0.00445 0.00772 2.14795 A46 2.10417 0.00006 -0.00009 0.00014 0.00004 2.10421 A47 2.08713 0.00005 -0.00119 -0.00149 -0.00273 2.08440 A48 2.09184 -0.00012 0.00123 0.00129 0.00246 2.09430 A49 2.08916 -0.00008 0.00042 0.00032 0.00084 2.09000 A50 2.08306 0.00012 0.00032 0.00055 0.00082 2.08388 A51 2.11086 -0.00004 -0.00072 -0.00083 -0.00161 2.10925 A52 2.07108 -0.00122 0.01605 0.01824 0.03429 2.10536 A53 1.94153 -0.00076 -0.00056 -0.00181 -0.00238 1.93916 A54 1.92055 0.00011 0.00124 0.00128 0.00251 1.92306 A55 1.86188 0.00040 0.00073 0.00154 0.00227 1.86415 A56 1.93778 0.00027 -0.00037 0.00005 -0.00032 1.93746 A57 1.91374 0.00011 -0.00131 -0.00127 -0.00258 1.91116 A58 1.88599 -0.00012 0.00033 0.00031 0.00064 1.88663 A59 1.99245 -0.00020 0.00009 0.00016 0.00024 1.99270 A60 1.89777 0.00006 0.00088 0.00116 0.00204 1.89980 A61 1.91678 0.00004 0.00059 0.00039 0.00098 1.91776 A62 1.89855 0.00004 -0.00043 -0.00053 -0.00096 1.89759 A63 1.88980 0.00014 -0.00013 0.00025 0.00012 1.88992 A64 1.86422 -0.00006 -0.00109 -0.00157 -0.00267 1.86155 A65 1.95256 -0.00002 -0.00005 0.00010 0.00004 1.95261 A66 1.95022 0.00005 -0.00084 -0.00075 -0.00160 1.94862 A67 1.88115 0.00004 -0.00143 -0.00153 -0.00296 1.87819 D1 1.04885 0.00010 -0.01488 -0.01530 -0.03018 1.01867 D2 3.13795 0.00020 -0.01814 -0.01877 -0.03691 3.10104 D3 -1.03873 0.00015 -0.01699 -0.01742 -0.03441 -1.07315 D4 -3.12151 -0.00010 -0.01023 -0.01015 -0.02036 3.14131 D5 -1.03241 -0.00000 -0.01349 -0.01361 -0.02710 -1.05951 D6 1.07409 -0.00005 -0.01234 -0.01226 -0.02460 1.04949 D7 -1.07992 -0.00008 -0.01116 -0.01100 -0.02216 -1.10209 D8 1.00918 0.00003 -0.01443 -0.01446 -0.02890 0.98028 D9 3.11568 -0.00003 -0.01328 -0.01311 -0.02640 3.08928 D10 -2.88994 -0.00010 -0.01358 -0.00919 -0.02277 -2.91271 D11 1.25782 0.00002 -0.01816 -0.01429 -0.03246 1.22536 D12 -0.77444 0.00001 -0.01778 -0.01382 -0.03160 -0.80604 D13 -1.33582 0.00003 0.07423 0.07358 0.14781 -1.18801 D14 1.72976 0.00002 0.09662 0.09569 0.19229 1.92205 D15 0.75963 -0.00035 0.07777 0.07777 0.15555 0.91518 D16 -2.45798 -0.00037 0.10015 0.09987 0.20003 -2.25795 D17 2.85651 -0.00013 0.07646 0.07597 0.15243 3.00894 D18 -0.36110 -0.00014 0.09884 0.09807 0.19691 -0.16419 D19 0.03284 0.00006 -0.02705 -0.02961 -0.05671 -0.02388 D20 -3.10872 0.00002 -0.02103 -0.02261 -0.04394 3.13052 D21 -0.00448 0.00003 0.00183 0.00277 0.00465 0.00017 D22 -3.13903 -0.00012 0.00640 0.00641 0.01295 -3.12608 D23 -0.00503 0.00005 -0.00668 -0.00772 -0.01448 -0.01951 D24 -3.12167 0.00004 0.00005 -0.00066 -0.00076 -3.12243 D25 3.12688 0.00004 -0.01511 -0.01730 -0.03236 3.09452 D26 0.01024 0.00003 -0.00838 -0.01024 -0.01864 -0.00840 D27 -0.01039 -0.00008 0.01585 0.01679 0.03276 0.02237 D28 3.12435 0.00006 0.01140 0.01325 0.02471 -3.13413 D29 3.14096 -0.00008 0.02433 0.02643 0.05060 -3.09162 D30 -0.00749 0.00007 0.01988 0.02288 0.04255 0.03506 D31 3.09313 -0.00008 -0.06864 -0.08133 -0.14999 2.94314 D32 -0.05869 -0.00009 -0.07754 -0.09144 -0.16882 -0.22750 D33 3.09849 0.00001 0.00435 0.00335 0.00720 3.10569 D34 0.03471 0.00005 -0.01898 -0.01961 -0.03864 -0.00392 D35 -0.06667 0.00001 -0.00195 -0.00324 -0.00551 -0.07218 D36 -3.13044 0.00005 -0.02527 -0.02620 -0.05134 3.10140 D37 -3.11201 -0.00009 0.01353 0.01617 0.02923 -3.08279 D38 0.02954 -0.00005 0.00771 0.00940 0.01675 0.04630 D39 -0.04830 -0.00010 0.03611 0.03853 0.07457 0.02627 D40 3.09326 -0.00006 0.03029 0.03176 0.06209 -3.12783 D41 -0.11810 0.00018 -0.02939 -0.03267 -0.06175 -0.17985 D42 -3.08128 0.00010 0.04619 0.05698 0.10265 -2.97863 D43 3.03010 0.00004 -0.02510 -0.02926 -0.05400 2.97610 D44 0.06692 -0.00004 0.05048 0.06039 0.11041 0.17733 D45 -0.06088 0.00003 -0.06277 -0.07469 -0.13692 -0.19780 D46 3.08429 -0.00001 -0.05866 -0.06955 -0.12767 2.95662 D47 -3.02171 -0.00007 0.01384 0.01612 0.02972 -2.99199 D48 0.12346 -0.00012 0.01795 0.02126 0.03897 0.16243 D49 0.06608 0.00008 0.06530 0.07722 0.14227 0.20835 D50 -3.09095 0.00015 0.05380 0.06399 0.11775 -2.97320 D51 -0.00875 -0.00006 0.00258 0.00317 0.00590 -0.00285 D52 -3.13453 -0.00013 0.01437 0.01674 0.03108 -3.10345 D53 3.12932 -0.00001 -0.00146 -0.00188 -0.00315 3.12617 D54 0.00355 -0.00008 0.01033 0.01169 0.02203 0.02558 D55 -3.13657 0.00012 -0.01572 -0.01845 -0.03415 3.11247 D56 -0.01933 -0.00006 -0.00654 -0.00924 -0.01585 -0.03518 D57 0.00860 0.00008 -0.01162 -0.01332 -0.02491 -0.01631 D58 3.12583 -0.00010 -0.00243 -0.00411 -0.00661 3.11923 D59 -3.13473 -0.00007 0.01091 0.01263 0.02349 -3.11125 D60 0.01407 -0.00005 0.00811 0.00921 0.01727 0.03134 D61 -0.00854 -0.00001 -0.00058 -0.00061 -0.00119 -0.00974 D62 3.14026 0.00001 -0.00338 -0.00403 -0.00741 3.13285 D63 0.00145 0.00010 -0.00801 -0.00898 -0.01699 -0.01554 D64 -3.12899 -0.00002 -0.00112 -0.00178 -0.00291 -3.13190 D65 3.13562 0.00009 -0.00512 -0.00546 -0.01059 3.12503 D66 0.00518 -0.00004 0.00177 0.00175 0.00349 0.00867 D67 -0.01558 0.00002 0.00319 0.00392 0.00714 -0.00845 D68 3.11043 -0.00003 0.00492 0.00605 0.01101 3.12144 D69 -3.13145 0.00022 -0.00640 -0.00568 -0.01214 3.13960 D70 -0.00544 0.00017 -0.00467 -0.00354 -0.00827 -0.01370 D71 1.90013 0.00052 0.13231 0.16748 0.29979 2.19992 D72 -1.26646 0.00033 0.14168 0.17686 0.31854 -0.94792 D73 0.01056 -0.00011 0.00671 0.00733 0.01404 0.02460 D74 -3.11520 -0.00006 0.00494 0.00515 0.01009 -3.10512 D75 3.14097 0.00002 -0.00022 0.00009 -0.00015 3.14082 D76 0.01521 0.00007 -0.00199 -0.00209 -0.00411 0.01111 D77 1.91530 0.00030 0.07007 0.08539 0.15546 2.07076 D78 -0.23971 0.00039 0.07006 0.08568 0.15574 -0.08397 D79 -2.28147 0.00025 0.06861 0.08378 0.15239 -2.12909 D80 3.04522 0.00008 -0.00446 -0.00267 -0.00714 3.03808 D81 0.92208 0.00012 -0.00461 -0.00295 -0.00757 0.91452 D82 -1.11202 0.00014 -0.00413 -0.00194 -0.00608 -1.11809 D83 -1.09282 -0.00012 -0.00354 -0.00228 -0.00582 -1.09864 D84 3.06723 -0.00007 -0.00369 -0.00256 -0.00625 3.06098 D85 1.03313 -0.00005 -0.00321 -0.00155 -0.00476 1.02837 D86 0.98995 -0.00003 -0.00420 -0.00268 -0.00688 0.98307 D87 -1.13318 0.00001 -0.00435 -0.00296 -0.00731 -1.14049 D88 3.11590 0.00004 -0.00387 -0.00195 -0.00582 3.11009 D89 1.04191 0.00005 -0.00898 -0.01066 -0.01964 1.02227 D90 -1.06916 -0.00001 -0.00650 -0.00823 -0.01473 -1.08389 D91 -3.11857 0.00002 -0.00810 -0.00946 -0.01756 -3.13613 D92 1.05355 -0.00005 -0.00563 -0.00702 -0.01265 1.04090 D93 -1.09882 0.00004 -0.00970 -0.01146 -0.02116 -1.11997 D94 3.07330 -0.00003 -0.00722 -0.00902 -0.01625 3.05706 Item Value Threshold Converged? Maximum Force 0.001225 0.000450 NO RMS Force 0.000202 0.000300 YES Maximum Displacement 1.258028 0.001800 NO RMS Displacement 0.298939 0.001200 NO Predicted change in Energy=-9.119138D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 7.033197 -5.541518 2.655386 2 6 0 6.730209 -5.972437 4.078203 3 8 0 6.955477 -6.667172 1.834207 4 7 0 5.629423 -2.265969 1.603862 5 6 0 3.911588 -3.940077 1.591154 6 6 0 4.797588 -4.848950 1.980838 7 7 0 6.108726 -4.507511 2.181235 8 6 0 6.562269 -3.198228 1.979882 9 1 0 8.009026 -5.094156 2.609260 10 1 0 7.435518 -6.735266 4.385716 11 1 0 6.823554 -5.123811 4.746923 12 1 0 5.730622 -6.380602 4.167222 13 1 0 7.335057 -6.464416 0.987938 14 6 0 4.402911 -2.596727 1.421388 15 8 0 7.716137 -2.924522 2.147435 16 7 0 3.507283 -1.666377 1.034441 17 1 0 4.547474 -5.881059 2.121955 18 8 0 2.611044 -4.269437 1.333087 19 1 0 3.798748 -0.714024 1.053838 20 6 0 2.138609 -1.950251 1.015436 21 6 0 1.711976 -3.263800 1.168884 22 6 0 0.374427 -3.585227 1.110586 23 6 0 1.199348 -0.950197 0.831639 24 6 0 -0.556400 -2.577976 0.907075 25 1 0 0.080165 -4.611525 1.225196 26 6 0 -0.152421 -1.263212 0.782189 27 8 0 1.671190 0.318013 0.714065 28 1 0 -1.601515 -2.824596 0.870095 29 1 0 -0.871249 -0.476022 0.657867 30 6 0 1.318929 1.118732 -0.400195 31 6 0 0.563172 2.369190 0.038885 32 1 0 0.734873 0.539609 -1.107586 33 1 0 2.245277 1.407015 -0.884518 34 7 0 0.288157 3.304509 -1.034742 35 1 0 1.139945 2.876605 0.803006 36 1 0 -0.378747 2.089147 0.495365 37 1 0 -0.249699 2.883732 -1.767748 38 1 0 1.132111 3.657512 -1.442470 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.517202 0.000000 3 O 1.395518 2.359856 0.000000 4 N 3.715577 4.590425 4.602398 0.000000 5 C 3.666285 4.273233 4.094066 2.398698 0.000000 6 C 2.435697 3.065321 2.825583 2.739681 1.327742 7 N 1.465823 2.476033 2.345538 2.363811 2.344695 8 C 2.483766 3.482441 3.494196 1.371386 2.779848 9 H 1.074477 2.136479 2.045739 3.830402 4.376920 10 H 2.140312 1.083482 2.597167 5.565546 5.295351 11 H 2.143118 1.084465 3.298981 4.412714 4.454172 12 H 2.164812 1.083373 2.650538 4.848842 3.987628 13 H 1.929570 3.187103 0.949401 4.573348 4.296079 14 C 4.136781 4.885735 4.822295 1.283366 1.440419 15 O 2.751925 3.740282 3.831989 2.254670 3.976857 16 N 5.484182 6.180121 6.126794 2.277548 2.375521 17 H 2.564889 2.932505 2.549362 3.808925 2.110335 18 O 4.787703 5.234825 4.987419 3.632880 1.366196 19 H 6.027546 6.737296 6.783353 2.462200 3.272439 20 C 6.288373 6.829445 6.791314 3.554111 2.726594 21 C 5.976043 6.401837 6.286485 4.065865 2.339649 22 C 7.110043 7.409554 7.302891 5.440473 3.587252 23 C 7.644611 8.145766 8.174470 4.685418 4.107614 24 C 8.333137 8.641360 8.602871 6.232758 4.720827 25 H 7.159259 7.363071 7.201839 6.036496 3.906990 26 C 8.570057 8.967224 8.990646 5.925401 4.933173 27 O 8.176427 8.745334 8.830131 4.810022 4.890808 28 H 9.226440 9.466704 9.429582 7.289509 5.670850 29 H 9.598417 9.984560 10.048470 6.808638 5.978815 30 C 9.292382 9.981116 9.868308 5.835478 6.023196 31 C 10.549247 11.132438 11.213410 7.042779 7.309465 32 H 9.529374 10.258811 9.964324 6.259380 6.119012 33 H 9.150804 9.959896 9.734985 5.579900 6.123474 34 N 11.720273 12.397740 12.333630 8.156075 8.515198 35 H 10.441577 10.967384 11.223522 6.873343 7.400698 36 H 10.854937 11.329744 11.500280 7.502926 7.480592 37 H 11.982886 12.701418 12.494335 8.511830 8.669655 38 H 11.672078 12.431912 12.298263 8.037013 8.640122 6 7 8 9 10 6 C 0.000000 7 N 1.369608 0.000000 8 C 2.416399 1.400167 0.000000 9 H 3.281520 2.034329 2.466530 0.000000 10 H 4.037363 3.403381 4.365918 2.485547 0.000000 11 H 3.439668 2.733781 3.381222 2.444550 1.761181 12 H 2.827859 2.756008 3.950140 3.045211 1.755049 13 H 3.167701 2.599485 3.499877 2.227225 3.410036 14 C 2.353989 2.671754 2.310096 4.544476 5.925492 15 O 3.499872 2.256272 1.197665 2.237494 4.428365 16 N 3.562207 4.019289 3.545893 5.873279 7.235724 17 H 1.071317 2.080302 3.358149 3.583158 3.767635 18 O 2.352953 3.606912 4.144636 5.607761 6.218875 19 H 4.353690 4.582310 3.829604 6.271469 7.783499 20 C 4.050262 4.864206 4.696421 6.847350 7.893820 21 C 3.562719 4.680073 4.918064 6.713994 7.426844 22 C 4.681739 5.905852 6.260577 7.925275 8.396918 23 C 5.428467 6.211110 5.927311 8.167254 9.218910 24 C 5.914007 7.054822 7.225723 9.088186 9.656851 25 H 4.783454 6.104783 6.677172 8.063212 8.282534 26 C 6.228712 7.189212 7.089838 9.199105 10.025248 27 O 6.170623 6.717887 6.155396 8.547017 9.821265 28 H 6.802961 7.999945 8.247339 10.026869 10.455664 29 H 7.280691 8.203268 8.025915 10.197763 11.048863 30 C 7.306408 7.826912 7.196771 9.613230 11.045491 31 C 8.590867 9.090206 8.411466 10.851225 12.207178 32 H 7.421629 8.072674 7.580397 9.923082 11.313656 33 H 7.339050 7.701084 6.931772 9.364428 11.000487 34 N 9.793241 10.259102 9.525650 11.976148 13.463402 35 H 8.628432 9.006302 8.227407 10.676135 12.035702 36 H 8.782838 9.404539 8.850865 11.243803 12.412406 37 H 9.966011 10.519246 9.871062 12.288672 13.764186 38 H 9.874950 10.225729 9.391499 11.844837 13.480004 11 12 13 14 15 11 H 0.000000 12 H 1.763541 0.000000 13 H 4.023534 3.562174 0.000000 14 C 4.827510 4.860055 4.872820 0.000000 15 O 3.520073 4.468367 3.744396 3.407647 0.000000 16 N 6.060860 6.081239 6.138012 1.348120 4.531681 17 H 3.555899 2.415056 3.065439 3.361329 4.333842 18 O 5.489032 4.713927 5.220475 2.452864 5.341716 19 H 6.498811 6.747992 6.751061 2.011137 4.629059 20 C 6.778214 6.516466 6.883423 2.389517 5.774032 21 C 6.510778 5.903728 6.472690 2.783860 6.092833 22 C 7.561840 6.770965 7.533601 4.159617 7.443943 23 C 8.023727 7.819710 8.250937 3.649887 6.935259 24 C 8.699968 8.038357 8.796934 4.985944 8.372184 25 H 7.624847 6.611566 7.491525 4.773262 7.874298 26 C 8.904356 8.500372 9.119055 4.789351 8.157085 27 O 8.510244 8.560066 8.840574 4.056885 7.007851 28 H 9.554998 8.790703 9.650104 6.033985 9.405329 29 H 9.875845 9.527032 10.164313 5.735600 9.053019 30 C 9.785860 9.826716 9.778795 5.160789 7.985148 31 C 10.839883 10.968344 11.171021 6.427693 9.145177 32 H 10.169643 10.033466 9.849366 5.448561 8.445911 33 H 9.763475 9.915376 9.558838 5.099268 7.608236 34 N 12.131596 12.267120 12.214005 7.601865 10.203036 35 H 10.576604 10.866837 11.210186 6.402086 8.871689 36 H 11.044258 11.069940 11.528609 6.758637 9.664023 37 H 12.513697 12.522620 12.349502 7.864655 10.607498 38 H 12.157826 12.384615 12.117625 7.616778 9.977975 16 17 18 19 20 16 N 0.000000 17 H 4.475291 0.000000 18 O 2.769179 2.639963 0.000000 19 H 0.996145 5.329138 3.758933 0.000000 20 C 1.397932 4.741126 2.388037 2.070216 0.000000 21 C 2.406857 3.974726 1.358894 3.296848 1.389595 22 C 3.674584 4.869090 2.349491 4.469116 2.407185 23 C 2.424996 6.098219 3.641660 2.619548 1.384233 24 C 4.166624 6.199664 3.615969 4.739533 2.769270 25 H 4.522767 4.729984 2.556171 5.389595 3.370990 26 C 3.690475 6.723727 4.120390 3.998392 2.403173 27 O 2.722441 6.977368 4.723475 2.388944 2.335450 28 H 5.241021 6.979914 4.477453 5.800959 3.843713 29 H 4.553053 7.792339 5.193485 4.692793 3.370527 30 C 3.821506 8.110599 5.805703 3.409210 3.477720 31 C 5.093596 9.395768 7.066831 4.583153 4.700343 32 H 4.140159 8.135776 5.709976 3.953566 3.560492 33 H 3.836770 8.213101 6.105216 3.266390 3.859072 34 N 6.273276 10.605714 8.268438 5.730185 5.936320 35 H 5.128015 9.489340 7.315124 4.474905 4.933659 36 H 5.431003 9.509870 7.076172 5.061731 4.787931 37 H 6.532280 10.722138 8.304629 6.106974 6.067745 38 H 6.334061 10.740306 8.528040 5.696739 6.204945 21 22 23 24 25 21 C 0.000000 22 C 1.376863 0.000000 23 C 2.393591 2.775192 0.000000 24 C 2.384204 1.386511 2.395413 0.000000 25 H 2.117154 1.073785 3.848738 2.154470 0.000000 26 C 2.761858 2.403574 1.388417 1.381086 3.385492 27 O 3.610805 4.132083 1.358240 3.658710 5.205090 28 H 3.355801 2.130902 3.370413 1.074455 2.479368 29 H 3.834827 3.379914 2.131293 2.139964 4.281290 30 C 4.671518 5.030086 2.410846 4.346430 6.083771 31 C 5.858944 6.053036 3.471528 5.146032 7.097254 32 H 4.539049 4.697285 2.489147 3.930087 5.692513 33 H 5.130047 5.692363 3.097678 5.190313 6.735089 34 N 7.072899 7.216532 4.734571 6.252004 8.234936 35 H 6.177836 6.514284 3.827370 5.713219 7.574528 36 H 5.786085 5.757107 3.441086 4.688613 6.755905 37 H 7.089720 7.107867 4.853408 6.089253 8.077463 38 H 7.420240 7.716828 5.138781 6.874062 8.752143 26 27 28 29 30 26 C 0.000000 27 O 2.414636 0.000000 28 H 2.132023 4.539927 0.000000 29 H 1.073237 2.664140 2.468629 0.000000 30 C 3.039170 1.416620 5.068773 2.908541 0.000000 31 C 3.776098 2.427117 5.687899 3.245910 1.525649 32 H 2.758388 2.060147 4.548385 2.593830 1.084853 33 H 3.956890 2.017664 5.981890 3.954429 1.084342 34 N 4.935526 3.726963 6.690679 4.301344 2.498552 35 H 4.336903 2.614675 6.326436 3.912297 2.137720 36 H 3.372210 2.717900 5.077445 2.617070 2.150775 37 H 4.869167 4.053656 6.432001 4.190212 2.728741 38 H 5.550914 4.011670 7.405294 5.050838 2.750753 31 32 33 34 35 31 C 0.000000 32 H 2.165927 0.000000 33 H 2.146608 1.755982 0.000000 34 N 1.450217 2.801701 2.730085 0.000000 35 H 1.083521 3.045651 2.495834 2.070256 0.000000 36 H 1.083518 2.492121 3.042183 2.064726 1.738148 37 H 2.046812 2.626806 3.030791 1.001819 2.922318 38 H 2.043985 3.160895 2.572000 1.001554 2.377402 36 37 38 36 H 0.000000 37 H 2.402020 0.000000 38 H 2.915075 1.616768 0.000000 Stoichiometry C14H16N4O4 Framework group C1[X(C14H16N4O4)] Deg. of freedom 108 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.932304 -0.360983 0.009414 2 6 0 5.418783 0.273859 -1.279855 3 8 0 5.409100 0.401519 1.076525 4 7 0 1.465258 -1.696448 -0.031044 5 6 0 1.424830 0.692533 0.180822 6 6 0 2.752324 0.713992 0.166681 7 7 0 3.470183 -0.448098 0.066426 8 6 0 2.836593 -1.693742 -0.019603 9 1 0 5.280822 -1.375492 0.071126 10 1 0 6.501372 0.317803 -1.278301 11 1 0 5.096975 -0.321821 -2.127010 12 1 0 5.039685 1.282068 -1.396027 13 1 0 5.291637 -0.082666 1.884690 14 6 0 0.802820 -0.601118 0.060929 15 8 0 3.483971 -2.698728 -0.092447 16 7 0 -0.544978 -0.630216 0.065542 17 1 0 3.319915 1.617141 0.266085 18 8 0 0.689749 1.833818 0.334505 19 1 0 -0.985224 -1.494649 -0.160827 20 6 0 -1.289768 0.548889 -0.030449 21 6 0 -0.648491 1.774071 0.106172 22 6 0 -1.357783 2.953344 0.061785 23 6 0 -2.657110 0.520268 -0.244125 24 6 0 -2.729813 2.912033 -0.133766 25 1 0 -0.831641 3.882032 0.178943 26 6 0 -3.379273 1.704723 -0.301111 27 8 0 -3.226843 -0.703188 -0.397018 28 1 0 -3.284678 3.831075 -0.177820 29 1 0 -4.435876 1.669147 -0.485940 30 6 0 -4.322308 -1.095279 0.411086 31 6 0 -5.558461 -1.376082 -0.437842 32 1 0 -4.527606 -0.335397 1.157637 33 1 0 -4.023454 -2.001451 0.926194 34 7 0 -6.680928 -1.913105 0.307008 35 1 0 -5.293626 -2.076530 -1.220947 36 1 0 -5.881336 -0.466727 -0.930624 37 1 0 -6.969098 -1.297751 1.043173 38 1 0 -6.460314 -2.798124 0.720749 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6430529 0.1283943 0.1102770 Standard basis: 6-31G(d) (6D, 7F) There are 362 symmetry adapted cartesian basis functions of A symmetry. There are 362 symmetry adapted basis functions of A symmetry. 362 basis functions, 680 primitive gaussians, 362 cartesian basis functions 80 alpha electrons 80 beta electrons nuclear repulsion energy 1786.3263625275 Hartrees. NAtoms= 38 NActive= 38 NUniq= 38 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 362 RedAO= T EigKep= 2.95D-04 NBF= 362 NBsUse= 362 1.00D-06 EigRej= -1.00D+00 NBFU= 362 Initial guess from the checkpoint file: "gau.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999981 0.001948 0.000367 0.005894 Ang= 0.71 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1056.70418271 A.U. after 15 cycles NFock= 15 Conv=0.99D-08 -V/T= 2.0014 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002295814 -0.001212218 -0.001181676 2 6 0.001047639 0.000709434 0.000946240 3 8 -0.000612389 0.001348769 0.001121109 4 7 0.002032975 -0.000124374 0.000202304 5 6 0.000915160 0.000018993 0.000667695 6 6 0.002423010 -0.000932158 -0.000458774 7 7 -0.001133537 0.000797988 0.000599540 8 6 -0.003565953 0.000712245 0.001098911 9 1 0.000770848 0.000742044 -0.000486714 10 1 -0.000048026 0.000045643 -0.000734528 11 1 -0.000619408 -0.000303225 -0.000526000 12 1 -0.000613520 -0.000510013 -0.000147912 13 1 -0.000564283 -0.000372419 0.000732091 14 6 -0.000819835 -0.000869723 -0.002393535 15 8 0.002834610 -0.001301999 0.000564196 16 7 -0.000340250 0.001686492 0.003084279 17 1 -0.001205470 0.000530431 -0.000415497 18 8 -0.000250667 -0.001001693 -0.000209117 19 1 0.000128098 0.000278869 -0.001277270 20 6 -0.000489655 -0.003312113 0.000560923 21 6 0.000161081 0.002672157 -0.001069406 22 6 -0.002285282 -0.000178159 -0.000224056 23 6 -0.002861438 0.003040832 -0.004679802 24 6 0.000200810 -0.002273957 0.002311211 25 1 0.000088341 0.000203658 -0.000193288 26 6 0.002133737 0.001861359 -0.000259712 27 8 0.000639531 -0.000667399 0.004067683 28 1 0.000018419 0.000435348 -0.000268800 29 1 -0.000500816 0.000276774 -0.000348863 30 6 -0.000080329 -0.000688231 -0.001930174 31 6 -0.000377084 -0.000336124 0.000814905 32 1 0.000260720 0.000146443 0.000273461 33 1 0.000123227 -0.000267001 -0.000967892 34 7 0.000861686 -0.000728585 -0.000408968 35 1 0.000107873 0.000040304 -0.000025818 36 1 -0.000436273 -0.000741461 0.000763202 37 1 -0.000248054 0.000087257 0.000295618 38 1 0.000008691 0.000185812 0.000104435 ------------------------------------------------------------------- Cartesian Forces: Max 0.004679802 RMS 0.001299703 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005132792 RMS 0.000857722 Search for a local minimum. Step number 30 out of a maximum of 211 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 29 30 DE= 1.45D-04 DEPred=-9.12D-05 R=-1.59D+00 Trust test=-1.59D+00 RLast= 8.05D-01 DXMaxT set to 1.24D+00 ITU= -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -1 0 1 1 ITU= 1 1 0 1 1 1 1 0 1 0 Eigenvalues --- 0.00114 0.00286 0.00312 0.00455 0.00551 Eigenvalues --- 0.00659 0.00868 0.01127 0.01355 0.01453 Eigenvalues --- 0.01539 0.01836 0.01861 0.01932 0.02039 Eigenvalues --- 0.02135 0.02140 0.02179 0.02323 0.02334 Eigenvalues --- 0.02429 0.02497 0.02693 0.02957 0.03762 Eigenvalues --- 0.03958 0.04217 0.05255 0.05354 0.05381 Eigenvalues --- 0.05533 0.05802 0.05879 0.07618 0.08493 Eigenvalues --- 0.09125 0.09760 0.11931 0.13102 0.14844 Eigenvalues --- 0.15285 0.15567 0.15871 0.15952 0.15997 Eigenvalues --- 0.16007 0.16012 0.16094 0.16322 0.17011 Eigenvalues --- 0.17243 0.18826 0.21333 0.21680 0.22206 Eigenvalues --- 0.22868 0.23397 0.23680 0.23780 0.24267 Eigenvalues --- 0.24728 0.24906 0.25097 0.25509 0.26181 Eigenvalues --- 0.27216 0.28571 0.29037 0.30670 0.31280 Eigenvalues --- 0.33522 0.33572 0.33674 0.33776 0.33886 Eigenvalues --- 0.33940 0.34088 0.35092 0.35420 0.36019 Eigenvalues --- 0.36532 0.37285 0.37781 0.38689 0.38747 Eigenvalues --- 0.38952 0.39072 0.39383 0.40571 0.41640 Eigenvalues --- 0.42542 0.42813 0.42980 0.43628 0.43942 Eigenvalues --- 0.46221 0.46760 0.47981 0.50645 0.53582 Eigenvalues --- 0.54795 0.55891 0.57332 0.57505 0.59891 Eigenvalues --- 0.69387 0.85742 1.72598 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 30 29 28 27 26 25 24 23 22 21 RFO step: Lambda=-5.94791042D-04. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. RFO-DIIS uses 6 points instead of 10 EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.42872 0.57128 0.00000 0.00000 0.00000 En-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.16786037 RMS(Int)= 0.01583162 Iteration 2 RMS(Cart)= 0.06273842 RMS(Int)= 0.00136738 Iteration 3 RMS(Cart)= 0.00281708 RMS(Int)= 0.00003004 Iteration 4 RMS(Cart)= 0.00000629 RMS(Int)= 0.00002995 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002995 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86710 -0.00037 -0.00104 -0.00084 -0.00188 2.86521 R2 2.63715 -0.00181 -0.00302 -0.00142 -0.00444 2.63271 R3 2.77000 0.00064 0.00512 0.00209 0.00721 2.77721 R4 2.03047 0.00103 0.00139 0.00071 0.00210 2.03257 R5 2.04748 -0.00027 -0.00004 -0.00013 -0.00017 2.04731 R6 2.04934 -0.00061 -0.00127 -0.00057 -0.00184 2.04750 R7 2.04728 0.00075 0.00121 0.00046 0.00167 2.04895 R8 1.79411 -0.00096 -0.00056 -0.00049 -0.00105 1.79306 R9 2.59154 -0.00009 -0.00170 -0.00062 -0.00232 2.58922 R10 2.42521 0.00217 0.00238 0.00072 0.00310 2.42831 R11 2.50907 0.00091 0.00164 0.00067 0.00232 2.51139 R12 2.72200 0.00034 -0.00051 0.00005 -0.00045 2.72155 R13 2.58174 0.00196 0.00280 0.00110 0.00392 2.58566 R14 2.58818 0.00003 -0.00202 -0.00078 -0.00281 2.58538 R15 2.02450 -0.00028 -0.00036 -0.00024 -0.00059 2.02390 R16 2.64593 -0.00134 -0.00226 -0.00108 -0.00335 2.64258 R17 2.26326 0.00251 0.00210 0.00068 0.00277 2.26603 R18 2.54758 0.00112 -0.00130 -0.00010 -0.00142 2.54615 R19 1.88244 0.00028 -0.00036 -0.00002 -0.00038 1.88206 R20 2.64171 0.00121 -0.00093 0.00014 -0.00081 2.64090 R21 2.56794 0.00181 0.00123 0.00092 0.00217 2.57011 R22 2.62595 -0.00153 -0.00245 -0.00104 -0.00348 2.62247 R23 2.61582 0.00097 0.00274 0.00100 0.00374 2.61956 R24 2.60189 0.00177 0.00272 0.00082 0.00354 2.60543 R25 2.62013 -0.00058 -0.00173 -0.00062 -0.00235 2.61778 R26 2.02916 -0.00024 -0.00017 -0.00007 -0.00023 2.02892 R27 2.62373 -0.00155 -0.00334 -0.00118 -0.00452 2.61921 R28 2.56670 -0.00273 0.00207 -0.00017 0.00189 2.56860 R29 2.60987 0.00168 0.00302 0.00077 0.00378 2.61366 R30 2.03043 -0.00011 -0.00017 -0.00002 -0.00020 2.03023 R31 2.02812 0.00058 0.00003 0.00016 0.00020 2.02832 R32 2.67702 -0.00051 0.00352 0.00106 0.00458 2.68161 R33 2.88306 -0.00074 -0.00018 -0.00042 -0.00060 2.88246 R34 2.05007 -0.00040 0.00002 -0.00007 -0.00005 2.05002 R35 2.04911 0.00047 -0.00004 0.00008 0.00003 2.04914 R36 2.74051 -0.00041 -0.00040 -0.00026 -0.00065 2.73986 R37 2.04756 0.00006 0.00018 0.00004 0.00023 2.04778 R38 2.04755 0.00089 0.00032 0.00020 0.00051 2.04806 R39 1.89316 -0.00012 -0.00022 -0.00014 -0.00036 1.89280 R40 1.89266 0.00003 -0.00005 -0.00007 -0.00012 1.89254 A1 1.88769 -0.00119 -0.00054 -0.00025 -0.00078 1.88691 A2 1.95816 0.00050 -0.00282 -0.00087 -0.00368 1.95448 A3 1.91758 0.00038 0.00315 0.00097 0.00412 1.92170 A4 1.92147 0.00013 -0.00278 -0.00076 -0.00353 1.91794 A5 1.94031 0.00071 0.00244 0.00063 0.00308 1.94338 A6 1.83920 -0.00047 0.00060 0.00030 0.00090 1.84010 A7 1.91360 -0.00086 0.00006 -0.00057 -0.00051 1.91309 A8 1.91647 0.00015 0.00036 0.00009 0.00045 1.91691 A9 1.94800 -0.00017 -0.00694 -0.00212 -0.00906 1.93894 A10 1.89642 0.00060 0.00292 0.00137 0.00430 1.90072 A11 1.88814 0.00028 0.00155 0.00053 0.00208 1.89022 A12 1.90030 0.00002 0.00227 0.00081 0.00308 1.90337 A13 1.90709 0.00041 0.00282 0.00119 0.00401 1.91110 A14 2.11049 -0.00038 -0.00151 -0.00056 -0.00205 2.10844 A15 2.03239 0.00002 0.00072 0.00011 0.00081 2.03320 A16 2.12427 0.00027 -0.00299 -0.00111 -0.00416 2.12011 A17 2.12619 -0.00030 0.00244 0.00110 0.00361 2.12980 A18 2.10726 -0.00009 -0.00096 -0.00032 -0.00126 2.10600 A19 2.14402 -0.00133 -0.00292 -0.00112 -0.00405 2.13997 A20 2.03130 0.00142 0.00408 0.00151 0.00558 2.03688 A21 2.06602 0.00210 0.00763 0.00421 0.01184 2.07787 A22 2.09653 -0.00242 -0.00905 -0.00475 -0.01380 2.08273 A23 2.12018 0.00032 0.00020 0.00031 0.00052 2.12070 A24 2.04290 0.00066 0.00205 0.00090 0.00295 2.04585 A25 2.13928 0.00184 0.00343 0.00167 0.00510 2.14437 A26 2.10094 -0.00249 -0.00543 -0.00255 -0.00798 2.09295 A27 2.15267 -0.00052 -0.00072 -0.00011 -0.00082 2.15184 A28 2.09194 0.00078 -0.00043 -0.00029 -0.00075 2.09119 A29 2.03848 -0.00025 0.00119 0.00041 0.00163 2.04011 A30 2.04856 0.00028 0.00778 0.00258 0.01055 2.05911 A31 2.11089 0.00002 0.00613 0.00244 0.00879 2.11967 A32 2.07245 -0.00007 0.00753 0.00242 0.01014 2.08259 A33 2.06490 0.00029 0.00425 0.00231 0.00673 2.07163 A34 2.08409 0.00091 0.00160 0.00092 0.00255 2.08664 A35 2.11699 -0.00117 -0.00285 -0.00118 -0.00407 2.11292 A36 2.08204 0.00026 0.00129 0.00028 0.00157 2.08361 A37 2.10570 -0.00062 0.00304 0.00092 0.00403 2.10972 A38 2.06585 0.00073 -0.00098 -0.00041 -0.00144 2.06441 A39 2.11093 -0.00009 -0.00172 -0.00032 -0.00206 2.10887 A40 2.08151 -0.00033 0.00094 0.00011 0.00106 2.08256 A41 2.07696 0.00015 -0.00105 -0.00010 -0.00116 2.07580 A42 2.12472 0.00017 0.00010 -0.00001 0.00008 2.12480 A43 2.09727 0.00033 0.00016 0.00016 0.00031 2.09758 A44 2.03795 -0.00098 0.00410 0.00106 0.00514 2.04309 A45 2.14795 0.00065 -0.00441 -0.00125 -0.00568 2.14227 A46 2.10421 0.00017 -0.00003 0.00019 0.00016 2.10437 A47 2.08440 0.00038 0.00156 0.00043 0.00199 2.08639 A48 2.09430 -0.00054 -0.00141 -0.00055 -0.00195 2.09234 A49 2.09000 -0.00033 -0.00048 -0.00026 -0.00074 2.08926 A50 2.08388 0.00034 -0.00047 -0.00010 -0.00057 2.08331 A51 2.10925 -0.00001 0.00092 0.00034 0.00126 2.11051 A52 2.10536 -0.00513 -0.01959 -0.00574 -0.02533 2.08003 A53 1.93916 -0.00365 0.00136 -0.00080 0.00056 1.93971 A54 1.92306 0.00093 -0.00143 -0.00006 -0.00149 1.92157 A55 1.86415 0.00149 -0.00130 0.00004 -0.00125 1.86289 A56 1.93746 0.00071 0.00018 -0.00065 -0.00047 1.93699 A57 1.91116 0.00134 0.00147 0.00187 0.00335 1.91451 A58 1.88663 -0.00069 -0.00036 -0.00034 -0.00071 1.88592 A59 1.99270 -0.00061 -0.00014 -0.00005 -0.00019 1.99251 A60 1.89980 0.00014 -0.00116 -0.00023 -0.00139 1.89841 A61 1.91776 -0.00026 -0.00056 -0.00088 -0.00144 1.91631 A62 1.89759 0.00013 0.00055 0.00008 0.00063 1.89821 A63 1.88992 0.00070 -0.00007 0.00055 0.00049 1.89040 A64 1.86155 -0.00008 0.00152 0.00059 0.00211 1.86366 A65 1.95261 -0.00006 -0.00003 0.00018 0.00016 1.95276 A66 1.94862 0.00015 0.00091 0.00049 0.00141 1.95003 A67 1.87819 0.00015 0.00169 0.00063 0.00232 1.88051 D1 1.01867 0.00015 0.01724 0.00550 0.02274 1.04141 D2 3.10104 0.00046 0.02109 0.00689 0.02798 3.12901 D3 -1.07315 0.00047 0.01966 0.00657 0.02623 -1.04692 D4 3.14131 -0.00017 0.01163 0.00383 0.01546 -3.12641 D5 -1.05951 0.00013 0.01548 0.00522 0.02070 -1.03881 D6 1.04949 0.00015 0.01405 0.00490 0.01895 1.06844 D7 -1.10209 -0.00020 0.01266 0.00429 0.01695 -1.08513 D8 0.98028 0.00010 0.01651 0.00568 0.02219 1.00247 D9 3.08928 0.00012 0.01508 0.00536 0.02044 3.10972 D10 -2.91271 -0.00015 0.01301 0.00731 0.02031 -2.89240 D11 1.22536 -0.00009 0.01854 0.00901 0.02756 1.25292 D12 -0.80604 -0.00002 0.01805 0.00874 0.02679 -0.77926 D13 -1.18801 -0.00012 -0.08444 -0.03106 -0.11550 -1.30350 D14 1.92205 0.00015 -0.10985 -0.03899 -0.14885 1.77321 D15 0.91518 -0.00121 -0.08886 -0.03247 -0.12133 0.79385 D16 -2.25795 -0.00094 -0.11427 -0.04041 -0.15468 -2.41262 D17 3.00894 -0.00056 -0.08708 -0.03194 -0.11903 2.88992 D18 -0.16419 -0.00029 -0.11249 -0.03988 -0.15237 -0.31656 D19 -0.02388 0.00034 0.03240 0.00964 0.04203 0.01815 D20 3.13052 -0.00024 0.02510 0.00756 0.03265 -3.12002 D21 0.00017 -0.00005 -0.00266 -0.00062 -0.00328 -0.00311 D22 -3.12608 -0.00057 -0.00740 -0.00139 -0.00879 -3.13487 D23 -0.01951 0.00031 0.00827 0.00201 0.01028 -0.00923 D24 -3.12243 0.00018 0.00043 -0.00025 0.00017 -3.12225 D25 3.09452 0.00030 0.01849 0.00593 0.02440 3.11892 D26 -0.00840 0.00018 0.01065 0.00366 0.01430 0.00590 D27 0.02237 -0.00030 -0.01871 -0.00553 -0.02424 -0.00187 D28 -3.13413 0.00021 -0.01411 -0.00479 -0.01889 3.13017 D29 -3.09162 -0.00030 -0.02891 -0.00941 -0.03831 -3.12994 D30 0.03506 0.00021 -0.02431 -0.00867 -0.03296 0.00210 D31 2.94314 -0.00009 0.08569 0.02414 0.10984 3.05297 D32 -0.22750 -0.00009 0.09644 0.02824 0.12469 -0.10281 D33 3.10569 0.00020 -0.00411 -0.00093 -0.00507 3.10061 D34 -0.00392 -0.00002 0.02207 0.00722 0.02929 0.02537 D35 -0.07218 0.00026 0.00315 0.00114 0.00426 -0.06792 D36 3.10140 0.00004 0.02933 0.00929 0.03862 3.14002 D37 -3.08279 -0.00062 -0.01670 -0.00493 -0.02166 -3.10445 D38 0.04630 -0.00002 -0.00957 -0.00287 -0.01247 0.03383 D39 0.02627 -0.00031 -0.04260 -0.01306 -0.05566 -0.02938 D40 -3.12783 0.00029 -0.03547 -0.01100 -0.04646 3.10889 D41 -0.17985 0.00077 0.03528 0.00890 0.04418 -0.13568 D42 -2.97863 0.00004 -0.05864 -0.01558 -0.07420 -3.05283 D43 2.97610 0.00029 0.03085 0.00818 0.03902 3.01512 D44 0.17733 -0.00044 -0.06307 -0.01630 -0.07935 0.09798 D45 -0.19780 0.00034 0.07822 0.02160 0.09981 -0.09799 D46 2.95662 0.00021 0.07294 0.02021 0.09312 3.04974 D47 -2.99199 -0.00046 -0.01698 -0.00323 -0.02020 -3.01219 D48 0.16243 -0.00059 -0.02226 -0.00463 -0.02688 0.13554 D49 0.20835 0.00008 -0.08128 -0.02281 -0.10409 0.10426 D50 -2.97320 0.00042 -0.06726 -0.01747 -0.08475 -3.05795 D51 -0.00285 -0.00019 -0.00337 -0.00140 -0.00478 -0.00763 D52 -3.10345 -0.00057 -0.01776 -0.00687 -0.02464 -3.12808 D53 3.12617 -0.00008 0.00180 -0.00004 0.00176 3.12793 D54 0.02558 -0.00045 -0.01259 -0.00551 -0.01810 0.00748 D55 3.11247 0.00061 0.01951 0.00838 0.02790 3.14036 D56 -0.03518 -0.00024 0.00905 0.00189 0.01094 -0.02424 D57 -0.01631 0.00048 0.01423 0.00698 0.02121 0.00490 D58 3.11923 -0.00037 0.00377 0.00049 0.00425 3.12348 D59 -3.11125 -0.00036 -0.01342 -0.00553 -0.01894 -3.13019 D60 0.03134 -0.00021 -0.00987 -0.00388 -0.01374 0.01760 D61 -0.00974 -0.00002 0.00068 -0.00014 0.00054 -0.00920 D62 3.13285 0.00012 0.00423 0.00151 0.00574 3.13859 D63 -0.01554 0.00048 0.00971 0.00438 0.01409 -0.00145 D64 -3.13190 0.00001 0.00166 0.00108 0.00274 -3.12916 D65 3.12503 0.00034 0.00605 0.00269 0.00874 3.13377 D66 0.00867 -0.00013 -0.00199 -0.00062 -0.00261 0.00605 D67 -0.00845 -0.00004 -0.00408 -0.00284 -0.00692 -0.01536 D68 3.12144 -0.00023 -0.00629 -0.00438 -0.01067 3.11077 D69 3.13960 0.00088 0.00694 0.00407 0.01100 -3.13259 D70 -0.01370 0.00069 0.00472 0.00252 0.00724 -0.00646 D71 2.19992 0.00108 -0.17126 -0.04591 -0.21717 1.98275 D72 -0.94792 0.00020 -0.18197 -0.05260 -0.23457 -1.18249 D73 0.02460 -0.00045 -0.00802 -0.00291 -0.01093 0.01367 D74 -3.10512 -0.00026 -0.00576 -0.00134 -0.00710 -3.11222 D75 3.14082 0.00003 0.00009 0.00043 0.00052 3.14134 D76 0.01111 0.00022 0.00235 0.00200 0.00435 0.01545 D77 2.07076 -0.00055 -0.08881 -0.03329 -0.12210 1.94867 D78 -0.08397 0.00043 -0.08897 -0.03186 -0.12083 -0.20480 D79 -2.12909 -0.00007 -0.08705 -0.03144 -0.11850 -2.24758 D80 3.03808 0.00038 0.00408 0.00237 0.00645 3.04452 D81 0.91452 0.00052 0.00432 0.00247 0.00679 0.92131 D82 -1.11809 0.00067 0.00347 0.00239 0.00586 -1.11223 D83 -1.09864 -0.00051 0.00332 0.00127 0.00459 -1.09405 D84 3.06098 -0.00037 0.00357 0.00137 0.00494 3.06592 D85 1.02837 -0.00022 0.00272 0.00129 0.00401 1.03238 D86 0.98307 -0.00007 0.00393 0.00164 0.00556 0.98864 D87 -1.14049 0.00006 0.00417 0.00174 0.00591 -1.13458 D88 3.11009 0.00022 0.00332 0.00166 0.00498 3.11507 D89 1.02227 0.00015 0.01122 0.00338 0.01460 1.03687 D90 -1.08389 -0.00011 0.00841 0.00210 0.01051 -1.07337 D91 -3.13613 0.00001 0.01003 0.00311 0.01314 -3.12299 D92 1.04090 -0.00024 0.00723 0.00183 0.00906 1.04995 D93 -1.11997 0.00037 0.01209 0.00414 0.01622 -1.10375 D94 3.05706 0.00011 0.00928 0.00286 0.01214 3.06920 Item Value Threshold Converged? Maximum Force 0.005133 0.000450 NO RMS Force 0.000858 0.000300 NO Maximum Displacement 0.935097 0.001800 NO RMS Displacement 0.218869 0.001200 NO Predicted change in Energy=-3.872699D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 7.034257 -5.541778 2.499884 2 6 0 6.881049 -5.986970 3.941138 3 8 0 6.846159 -6.653072 1.681001 4 7 0 5.556805 -2.209073 1.798823 5 6 0 3.855058 -3.895560 1.669189 6 6 0 4.760887 -4.827593 1.946585 7 7 0 6.071875 -4.489700 2.143809 8 6 0 6.499538 -3.159339 2.091361 9 1 0 8.005245 -5.104294 2.349275 10 1 0 7.616720 -6.749751 4.166276 11 1 0 7.034918 -5.144219 4.604502 12 1 0 5.895158 -6.401829 4.118684 13 1 0 7.149868 -6.455331 0.804091 14 6 0 4.329988 -2.537544 1.603204 15 8 0 7.649402 -2.892031 2.301777 16 7 0 3.420839 -1.587632 1.309076 17 1 0 4.518731 -5.869369 2.002360 18 8 0 2.544636 -4.217812 1.443096 19 1 0 3.705149 -0.634884 1.366908 20 6 0 2.061460 -1.890388 1.193115 21 6 0 1.645794 -3.212330 1.267594 22 6 0 0.313125 -3.542189 1.140721 23 6 0 1.120407 -0.891537 0.997417 24 6 0 -0.619334 -2.536138 0.947466 25 1 0 0.025651 -4.574922 1.200462 26 6 0 -0.223095 -1.212574 0.883405 27 8 0 1.576827 0.388029 0.953482 28 1 0 -1.660006 -2.788178 0.859659 29 1 0 -0.943519 -0.426451 0.760677 30 6 0 1.485590 1.113696 -0.262566 31 6 0 0.474200 2.249988 -0.150473 32 1 0 1.229705 0.444894 -1.077473 33 1 0 2.471636 1.520154 -0.458372 34 7 0 0.420367 3.113498 -1.313907 35 1 0 0.718868 2.850177 0.717967 36 1 0 -0.516462 1.844275 0.018599 37 1 0 0.179805 2.607072 -2.143919 38 1 0 1.296701 3.569703 -1.477896 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.516206 0.000000 3 O 1.393171 2.356508 0.000000 4 N 3.712314 4.540445 4.628763 0.000000 5 C 3.675240 4.323467 4.068255 2.399372 0.000000 6 C 2.446306 3.133287 2.784110 2.740797 1.328969 7 N 1.469638 2.475272 2.343904 2.363382 2.343617 8 C 2.475648 3.400400 3.534786 1.370157 2.777323 9 H 1.075590 2.139384 2.046652 3.831470 4.375798 10 H 2.139001 1.083390 2.603787 5.519587 5.341530 11 H 2.141838 1.083492 3.295319 4.321080 4.504078 12 H 2.158181 1.084256 2.628655 4.803690 4.055048 13 H 1.929678 3.183189 0.948847 4.643064 4.261055 14 C 4.140354 4.885938 4.824391 1.285006 1.440180 15 O 2.727419 3.585599 3.895638 2.257954 3.975460 16 N 5.487265 6.185060 6.126160 2.277804 2.375870 17 H 2.585095 3.058306 2.476769 3.810090 2.108882 18 O 4.798581 5.307976 4.948757 3.637957 1.368273 19 H 6.036903 6.734821 6.795821 2.468451 3.278087 20 C 6.306267 6.896525 6.768644 3.561724 2.732098 21 C 5.998366 6.500335 6.249273 4.072436 2.347111 22 C 7.142779 7.546981 7.256035 5.450365 3.598534 23 C 7.671751 8.234920 8.151491 4.696783 4.117492 24 C 8.367875 8.782144 8.556916 6.243114 4.731712 25 H 7.193321 7.516759 7.146255 6.045572 3.917346 26 C 8.603730 9.089194 8.955978 5.936181 4.944412 27 O 8.205944 8.814844 8.824526 4.826983 4.904254 28 H 9.266221 9.626910 9.379065 7.300668 5.683095 29 H 9.635160 10.112298 10.014834 6.819802 5.990530 30 C 9.094734 9.859086 9.635136 5.644902 5.868450 31 C 10.524750 11.208767 11.100479 7.036750 7.246318 32 H 9.073618 9.924364 9.462286 5.834416 5.768550 33 H 8.912894 9.754769 9.513937 5.340443 5.980830 34 N 11.541332 12.335900 12.068396 8.025076 8.356007 35 H 10.652900 11.245287 11.348255 7.083071 7.499699 36 H 10.850065 11.464636 11.365592 7.515544 7.401375 37 H 11.616892 12.481672 12.034141 8.225120 8.386388 38 H 11.478736 12.323995 12.053226 7.891744 8.495851 6 7 8 9 10 6 C 0.000000 7 N 1.368122 0.000000 8 C 2.413906 1.398395 0.000000 9 H 3.280943 2.039084 2.473161 0.000000 10 H 4.096035 3.403637 4.294697 2.481929 0.000000 11 H 3.512263 2.722288 3.246884 2.455438 1.763028 12 H 2.912525 2.754559 3.871570 3.044154 1.757012 13 H 3.108384 2.611631 3.597715 2.223638 3.407187 14 C 2.355400 2.671580 2.309085 4.544485 5.925760 15 O 3.495151 2.250799 1.199131 2.241203 4.284790 16 N 3.563635 4.018304 3.544096 5.870750 7.239923 17 H 1.071003 2.082246 3.357943 3.586289 3.880096 18 O 2.353104 3.606430 4.145101 5.605824 6.289074 19 H 4.362272 4.589616 3.834881 6.279450 7.780003 20 C 4.059778 4.872748 4.702512 6.855252 7.957010 21 C 3.574060 4.689309 4.923437 6.722513 7.521147 22 C 4.699390 5.921754 6.270726 7.941631 8.531409 23 C 5.444864 6.227200 5.939249 8.183876 9.303892 24 C 5.932603 7.072476 7.237072 9.107352 9.795298 25 H 4.800313 6.119967 6.686463 8.079229 8.435062 26 C 6.248103 7.207969 7.102313 9.219536 10.143977 27 O 6.190897 6.739034 6.173465 8.569622 9.886873 28 H 6.824110 8.020362 8.260327 10.049897 10.615339 29 H 7.301827 8.224281 8.039807 10.221851 11.174073 30 C 7.134903 7.630381 6.995676 9.380353 10.910509 31 C 8.536128 9.056550 8.401865 10.819004 12.273761 32 H 7.029458 7.627154 7.127632 9.404468 10.956905 33 H 7.163685 7.473380 6.680029 9.076730 10.781956 34 N 9.619348 10.084839 9.375535 11.767812 13.382959 35 H 8.763308 9.195733 8.450837 10.909907 12.313806 36 H 8.722463 9.383067 8.863225 11.239847 12.538308 37 H 9.643276 10.171788 9.546105 11.869771 13.515783 38 H 9.707844 10.043556 9.224376 11.614217 13.352545 11 12 13 14 15 11 H 0.000000 12 H 1.765405 0.000000 13 H 4.021859 3.544529 0.000000 14 C 4.808242 4.869301 4.892786 0.000000 15 O 3.279098 4.324027 3.897398 3.410598 0.000000 16 N 6.047372 6.098577 6.152654 1.347366 4.535157 17 H 3.691636 2.580095 2.949929 3.360953 4.330738 18 O 5.569142 4.811933 5.159745 2.456912 5.343563 19 H 6.473290 6.754707 6.786785 2.016525 4.639593 20 C 6.852756 6.603733 6.847039 2.394411 5.784247 21 C 6.626447 6.029818 6.405210 2.787986 6.100445 22 C 7.729604 6.942975 7.439138 4.166340 7.455986 23 C 8.128825 7.931195 8.206556 3.657557 6.952057 24 C 8.874884 8.212113 8.702938 4.992573 8.386466 25 H 7.812900 6.804757 7.378856 4.779166 7.884580 26 C 9.054455 8.650342 9.047285 4.796272 8.173651 27 O 8.586412 8.646887 8.826816 4.069522 7.032273 28 H 9.755843 8.986669 9.542797 6.041167 9.421017 29 H 10.034330 9.682399 10.092184 5.742512 9.071514 30 C 9.677030 9.753090 9.513778 4.990316 7.785518 31 C 10.969371 11.066455 11.011735 6.392413 9.161736 32 H 9.860198 9.779780 9.284487 5.068798 7.985418 33 H 9.532581 9.768713 9.332096 4.916145 7.341325 34 N 12.123108 12.248585 11.888422 7.465182 10.069682 35 H 10.904495 11.133664 11.311837 6.546096 9.138583 36 H 11.264675 11.221310 11.325770 6.723049 9.712200 37 H 12.353796 12.371166 11.806764 7.598159 10.285875 38 H 12.077050 12.324730 11.830821 7.482812 9.818184 16 17 18 19 20 16 N 0.000000 17 H 4.474291 0.000000 18 O 2.775525 2.633907 0.000000 19 H 0.995944 5.335311 3.766957 0.000000 20 C 1.397505 4.746088 2.390158 2.075622 0.000000 21 C 2.406689 3.981646 1.360041 3.300611 1.387752 22 C 3.675123 4.883166 2.351072 4.473188 2.405799 23 C 2.423565 6.110427 3.645704 2.623601 1.386210 24 C 4.165745 6.214736 3.617235 4.742558 2.768392 25 H 4.523605 4.744091 2.555716 5.393543 3.369168 26 C 3.687835 6.739637 4.123718 3.999826 2.403028 27 O 2.725814 6.993566 4.731823 2.397296 2.341682 28 H 5.240064 6.998306 4.479204 5.803349 3.842724 29 H 4.549363 7.810461 5.196859 4.692662 3.370461 30 C 3.675925 7.943112 5.697003 3.261773 3.387500 31 C 5.053740 9.322922 6.975572 4.589549 4.633285 32 H 3.824637 7.757124 5.461056 3.642628 3.361685 33 H 3.699080 8.053002 6.045260 3.081784 3.811489 34 N 6.163075 10.415666 8.115522 5.659234 5.832428 35 H 5.229169 9.597870 7.335919 4.635154 4.949876 36 H 5.380117 9.422780 6.938906 5.078008 4.687524 37 H 6.326375 10.385950 8.064623 5.938370 5.907924 38 H 6.235165 10.563604 8.410406 5.618904 6.126316 21 22 23 24 25 21 C 0.000000 22 C 1.378736 0.000000 23 C 2.394808 2.774562 0.000000 24 C 2.385482 1.385267 2.394558 0.000000 25 H 2.118025 1.073661 3.847992 2.153289 0.000000 26 C 2.763942 2.404339 1.386024 1.383087 3.386411 27 O 3.614693 4.132628 1.359242 3.657036 5.205577 28 H 3.357772 2.130909 3.368519 1.074352 2.479927 29 H 3.837008 3.381037 2.128883 2.142607 4.282816 30 C 4.591466 5.002115 2.396222 4.383625 6.052458 31 C 5.763719 5.936534 3.406526 5.030734 6.971773 32 H 4.364373 4.653744 2.470458 4.050416 5.642453 33 H 5.104642 5.730932 3.124323 5.289989 6.773811 34 N 6.941319 7.094707 4.676813 6.173586 8.098744 35 H 6.157538 6.419166 3.773560 5.554803 7.472981 36 H 5.639557 5.564294 3.334981 4.478995 6.549563 37 H 6.903114 6.972807 4.795101 6.053750 7.923994 38 H 7.324995 7.642224 5.104990 6.843601 8.667415 26 27 28 29 30 26 C 0.000000 27 O 2.409681 0.000000 28 H 2.132558 4.535877 0.000000 29 H 1.073341 2.655691 2.470001 0.000000 30 C 3.105541 1.419045 5.136028 3.052810 0.000000 31 C 3.680280 2.429278 5.564020 3.162823 1.525330 32 H 2.950063 2.061190 4.749280 2.976733 1.084826 33 H 4.065679 2.018841 6.113051 4.115657 1.084359 34 N 4.894601 3.729160 6.624358 4.323809 2.497844 35 H 4.173800 2.617964 6.121288 3.674459 2.136509 36 H 3.190342 2.715975 4.845070 2.426779 2.149653 37 H 4.890472 4.058289 6.443222 4.347505 2.733996 38 H 5.545782 4.014115 7.391139 5.098926 2.746757 31 32 33 34 35 31 C 0.000000 32 H 2.165291 0.000000 33 H 2.148770 1.755523 0.000000 34 N 1.449871 2.798639 2.734665 0.000000 35 H 1.083641 3.044659 2.494981 2.070496 0.000000 36 H 1.083789 2.491735 3.043236 2.064980 1.739826 37 H 2.046462 2.629565 3.045480 1.001628 2.922342 38 H 2.044556 3.151073 2.573043 1.001488 2.381895 36 37 38 36 H 0.000000 37 H 2.396483 0.000000 38 H 2.916189 1.617932 0.000000 Stoichiometry C14H16N4O4 Framework group C1[X(C14H16N4O4)] Deg. of freedom 108 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.912618 -0.352846 0.196322 2 6 0 5.510164 0.198270 -1.083557 3 8 0 5.300313 0.475644 1.247142 4 7 0 1.464914 -1.668560 -0.208038 5 6 0 1.393394 0.704907 0.136233 6 6 0 2.718368 0.727919 0.236606 7 7 0 3.446202 -0.425802 0.131994 8 6 0 2.831691 -1.657926 -0.112454 9 1 0 5.242874 -1.364429 0.352928 10 1 0 6.590116 0.220982 -1.000359 11 1 0 5.235724 -0.434132 -1.919443 12 1 0 5.162039 1.207336 -1.273836 13 1 0 5.130261 0.040372 2.072934 14 6 0 0.788952 -0.581436 -0.096340 15 8 0 3.500068 -2.646269 -0.232307 16 7 0 -0.554991 -0.616001 -0.185880 17 1 0 3.267322 1.627777 0.426214 18 8 0 0.647359 1.844724 0.264376 19 1 0 -0.983424 -1.473864 -0.454989 20 6 0 -1.316853 0.555519 -0.174571 21 6 0 -0.693592 1.775265 0.048189 22 6 0 -1.421988 2.945436 0.080598 23 6 0 -2.687970 0.518986 -0.375282 24 6 0 -2.791359 2.897994 -0.123213 25 1 0 -0.909086 3.871821 0.258052 26 6 0 -3.426119 1.691987 -0.358918 27 8 0 -3.246262 -0.697748 -0.610668 28 1 0 -3.360724 3.808974 -0.110133 29 1 0 -4.482593 1.651667 -0.544115 30 6 0 -4.136747 -1.247398 0.347773 31 6 0 -5.562178 -1.300343 -0.192575 32 1 0 -4.091544 -0.676477 1.269106 33 1 0 -3.787990 -2.252444 0.557738 34 7 0 -6.504813 -1.967350 0.684163 35 1 0 -5.554012 -1.810775 -1.148435 36 1 0 -5.922092 -0.294981 -0.377799 37 1 0 -6.562352 -1.521237 1.579110 38 1 0 -6.255816 -2.925414 0.836125 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6365143 0.1299356 0.1117376 Standard basis: 6-31G(d) (6D, 7F) There are 362 symmetry adapted cartesian basis functions of A symmetry. There are 362 symmetry adapted basis functions of A symmetry. 362 basis functions, 680 primitive gaussians, 362 cartesian basis functions 80 alpha electrons 80 beta electrons nuclear repulsion energy 1789.3920009586 Hartrees. NAtoms= 38 NActive= 38 NUniq= 38 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 362 RedAO= T EigKep= 2.93D-04 NBF= 362 NBsUse= 362 1.00D-06 EigRej= -1.00D+00 NBFU= 362 Initial guess from the checkpoint file: "gau.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999992 -0.000486 -0.000126 -0.004044 Ang= -0.47 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1056.70437815 A.U. after 16 cycles NFock= 16 Conv=0.42D-08 -V/T= 2.0014 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000952223 -0.000567011 -0.000544353 2 6 0.000515039 0.000161437 0.000240488 3 8 -0.000441836 0.000433918 0.000496248 4 7 0.000967391 -0.000074917 0.000140200 5 6 0.000208188 -0.000015243 0.000451680 6 6 0.000996587 -0.000459144 -0.000050359 7 7 -0.000037125 0.000488498 -0.000076605 8 6 -0.001489344 0.000131481 0.000491951 9 1 0.000039406 0.000323235 -0.000213825 10 1 -0.000046348 0.000016544 -0.000228812 11 1 -0.000295731 -0.000070462 -0.000119077 12 1 -0.000383865 -0.000157432 -0.000062311 13 1 -0.000243281 -0.000127426 0.000312802 14 6 -0.000721425 0.000031467 -0.001269398 15 8 0.001186577 -0.000120478 0.000290355 16 7 -0.000199984 0.000193578 0.001268136 17 1 -0.000457032 0.000091337 -0.000091215 18 8 -0.000086804 -0.000364467 -0.000317734 19 1 -0.000065862 0.000098345 -0.000531782 20 6 0.000051091 -0.001045115 0.000086889 21 6 0.000196935 0.000844323 -0.000081306 22 6 -0.000677410 -0.000099283 -0.000032362 23 6 -0.000768620 0.000881261 -0.001606293 24 6 -0.000063634 -0.000810052 0.000750369 25 1 0.000046589 0.000093650 -0.000058404 26 6 0.000827969 0.000680390 -0.000259219 27 8 0.000156130 -0.000062617 0.001714923 28 1 0.000009821 0.000160404 -0.000112466 29 1 -0.000137109 -0.000056781 -0.000216383 30 6 -0.000121030 -0.000317461 -0.000800334 31 6 0.000023153 0.000085062 0.000167997 32 1 -0.000053059 -0.000123542 0.000224384 33 1 0.000121186 -0.000060296 -0.000354092 34 7 0.000343119 -0.000245020 -0.000027104 35 1 -0.000015935 0.000004826 0.000020521 36 1 -0.000181356 -0.000035469 0.000246612 37 1 -0.000126297 0.000008427 0.000085758 38 1 -0.000028316 0.000084033 0.000064121 ------------------------------------------------------------------- Cartesian Forces: Max 0.001714923 RMS 0.000491283 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002169457 RMS 0.000306285 Search for a local minimum. Step number 31 out of a maximum of 211 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 24 25 26 27 28 29 30 31 DE= -1.95D-04 DEPred=-3.87D-04 R= 5.05D-01 TightC=F SS= 1.41D+00 RLast= 6.06D-01 DXNew= 2.0846D+00 1.8167D+00 Trust test= 5.05D-01 RLast= 6.06D-01 DXMaxT set to 1.82D+00 ITU= 1 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -1 0 1 ITU= 1 1 1 0 1 1 1 1 0 1 0 Eigenvalues --- -0.15438 0.00130 0.00262 0.00295 0.00315 Eigenvalues --- 0.00581 0.00825 0.00867 0.01149 0.01437 Eigenvalues --- 0.01454 0.01566 0.01801 0.01849 0.01928 Eigenvalues --- 0.01981 0.02121 0.02155 0.02318 0.02326 Eigenvalues --- 0.02398 0.02469 0.02647 0.02736 0.02959 Eigenvalues --- 0.03867 0.04016 0.04840 0.05247 0.05372 Eigenvalues --- 0.05547 0.05587 0.05826 0.06139 0.08057 Eigenvalues --- 0.08585 0.09734 0.11583 0.12483 0.12995 Eigenvalues --- 0.15108 0.15600 0.15657 0.15829 0.15904 Eigenvalues --- 0.15977 0.16010 0.16015 0.16111 0.16265 Eigenvalues --- 0.17087 0.18512 0.19654 0.20829 0.21864 Eigenvalues --- 0.22269 0.22459 0.22908 0.23742 0.23791 Eigenvalues --- 0.24384 0.24876 0.24988 0.25366 0.25600 Eigenvalues --- 0.26434 0.26997 0.28550 0.29085 0.31002 Eigenvalues --- 0.31893 0.33455 0.33593 0.33689 0.33799 Eigenvalues --- 0.33916 0.33981 0.34078 0.35020 0.35701 Eigenvalues --- 0.36449 0.36552 0.37067 0.37682 0.38684 Eigenvalues --- 0.38872 0.38972 0.39096 0.39453 0.40643 Eigenvalues --- 0.42489 0.42641 0.42819 0.43007 0.43404 Eigenvalues --- 0.43868 0.46218 0.46415 0.48694 0.50532 Eigenvalues --- 0.54097 0.54934 0.56271 0.57331 0.57540 Eigenvalues --- 0.63920 0.69500 0.85322 Use linear search instead of GDIIS. RFO step: Lambda=-1.54524490D-01 EMin=-1.54383024D-01 I= 1 Eig= -1.54D-01 Dot1= 2.80D-03 I= 1 Stepn= 6.00D-01 RXN= 6.00D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 2.80D-03. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= -2.57D-04. Quartic linear search produced a step of -0.28098. Iteration 1 RMS(Cart)= 0.17983695 RMS(Int)= 0.01848142 Iteration 2 RMS(Cart)= 0.09035389 RMS(Int)= 0.00313700 Iteration 3 RMS(Cart)= 0.00610348 RMS(Int)= 0.00042590 Iteration 4 RMS(Cart)= 0.00002186 RMS(Int)= 0.00042579 Iteration 5 RMS(Cart)= 0.00000002 RMS(Int)= 0.00042579 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86521 -0.00013 0.00053 0.03358 0.03411 2.89932 R2 2.63271 -0.00063 0.00125 -0.02946 -0.02821 2.60450 R3 2.77721 0.00002 -0.00203 0.02189 0.01987 2.79708 R4 2.03257 0.00020 -0.00059 0.01010 0.00951 2.04208 R5 2.04731 -0.00009 0.00005 0.00177 0.00182 2.04913 R6 2.04750 -0.00017 0.00052 -0.01804 -0.01753 2.02998 R7 2.04895 0.00040 -0.00047 0.02660 0.02613 2.07508 R8 1.79306 -0.00039 0.00029 0.00419 0.00449 1.79755 R9 2.58922 -0.00005 0.00065 -0.01066 -0.01000 2.57922 R10 2.42831 0.00100 -0.00087 0.06046 0.05968 2.48799 R11 2.51139 0.00024 -0.00065 0.02226 0.02160 2.53299 R12 2.72155 0.00014 0.00013 -0.01294 -0.01266 2.70889 R13 2.58566 0.00058 -0.00110 0.05083 0.04956 2.63522 R14 2.58538 -0.00009 0.00079 -0.02250 -0.02180 2.56358 R15 2.02390 0.00001 0.00017 0.00125 0.00142 2.02532 R16 2.64258 -0.00024 0.00094 0.00352 0.00437 2.64696 R17 2.26603 0.00116 -0.00078 0.07414 0.07336 2.33939 R18 2.54615 0.00005 0.00040 0.01625 0.01691 2.56307 R19 1.88206 0.00004 0.00011 -0.00544 -0.00534 1.87672 R20 2.64090 0.00003 0.00023 0.02362 0.02405 2.66495 R21 2.57011 0.00048 -0.00061 0.02788 0.02698 2.59709 R22 2.62247 -0.00054 0.00098 -0.04238 -0.04152 2.58095 R23 2.61956 0.00028 -0.00105 0.06393 0.06292 2.68247 R24 2.60543 0.00053 -0.00099 0.06947 0.06840 2.67383 R25 2.61778 -0.00012 0.00066 -0.03632 -0.03569 2.58208 R26 2.02892 -0.00011 0.00007 -0.01075 -0.01068 2.01824 R27 2.61921 -0.00054 0.00127 -0.04903 -0.04768 2.57153 R28 2.56860 -0.00063 -0.00053 -0.03013 -0.03066 2.53794 R29 2.61366 0.00064 -0.00106 0.07463 0.07361 2.68726 R30 2.03023 -0.00004 0.00005 -0.00640 -0.00634 2.02389 R31 2.02832 0.00008 -0.00006 0.01195 0.01189 2.04022 R32 2.68161 0.00001 -0.00129 -0.02571 -0.02700 2.65461 R33 2.88246 -0.00004 0.00017 0.00924 0.00941 2.89186 R34 2.05002 -0.00008 0.00001 -0.00329 -0.00328 2.04674 R35 2.04914 0.00015 -0.00001 0.00446 0.00445 2.05359 R36 2.73986 -0.00020 0.00018 -0.00596 -0.00577 2.73409 R37 2.04778 0.00002 -0.00006 0.00444 0.00437 2.05216 R38 2.04806 0.00022 -0.00014 0.02892 0.02878 2.07684 R39 1.89280 -0.00004 0.00010 0.00201 0.00211 1.89491 R40 1.89254 0.00000 0.00004 0.00376 0.00379 1.89633 A1 1.88691 -0.00050 0.00022 -0.05825 -0.05822 1.82869 A2 1.95448 0.00013 0.00104 0.00918 0.00919 1.96367 A3 1.92170 0.00023 -0.00116 0.03565 0.03496 1.95667 A4 1.91794 -0.00006 0.00099 -0.02134 -0.02101 1.89693 A5 1.94338 0.00040 -0.00086 0.06538 0.06501 2.00839 A6 1.84010 -0.00017 -0.00025 -0.02718 -0.02736 1.81273 A7 1.91309 -0.00023 0.00014 -0.02242 -0.02264 1.89045 A8 1.91691 0.00009 -0.00013 0.02476 0.02481 1.94172 A9 1.93894 -0.00019 0.00255 -0.03905 -0.03679 1.90215 A10 1.90072 0.00020 -0.00121 0.02206 0.02094 1.92166 A11 1.89022 0.00014 -0.00058 0.00784 0.00638 1.89660 A12 1.90337 -0.00000 -0.00086 0.00780 0.00718 1.91055 A13 1.91110 0.00016 -0.00113 0.01996 0.01883 1.92993 A14 2.10844 -0.00005 0.00058 -0.00795 -0.00685 2.10158 A15 2.03320 0.00001 -0.00023 0.02197 0.02190 2.05510 A16 2.12011 0.00007 0.00117 -0.01020 -0.00936 2.11075 A17 2.12980 -0.00008 -0.00101 -0.01204 -0.01316 2.11663 A18 2.10600 0.00001 0.00035 -0.00097 -0.00050 2.10550 A19 2.13997 -0.00049 0.00114 -0.08610 -0.08508 2.05490 A20 2.03688 0.00048 -0.00157 0.08750 0.08584 2.12271 A21 2.07787 -0.00019 -0.00333 0.00386 0.00014 2.07800 A22 2.08273 -0.00001 0.00388 0.00754 0.01102 2.09376 A23 2.12070 0.00021 -0.00015 -0.00890 -0.00935 2.11135 A24 2.04585 0.00006 -0.00083 0.02289 0.02199 2.06785 A25 2.14437 0.00042 -0.00143 0.01739 0.01561 2.15998 A26 2.09295 -0.00048 0.00224 -0.04015 -0.03823 2.05472 A27 2.15184 -0.00025 0.00023 -0.02741 -0.02794 2.12390 A28 2.09119 0.00033 0.00021 0.01981 0.01847 2.10966 A29 2.04011 -0.00008 -0.00046 0.00828 0.00725 2.04737 A30 2.05911 0.00018 -0.00296 0.01959 0.01587 2.07498 A31 2.11967 0.00004 -0.00247 -0.00487 -0.00707 2.11260 A32 2.08259 -0.00017 -0.00285 0.00834 0.00462 2.08721 A33 2.07163 -0.00005 -0.00189 -0.00297 -0.00511 2.06651 A34 2.08664 0.00033 -0.00072 0.01452 0.01412 2.10076 A35 2.11292 -0.00057 0.00114 -0.03525 -0.03436 2.07856 A36 2.08361 0.00024 -0.00044 0.02085 0.02015 2.10376 A37 2.10972 -0.00016 -0.00113 -0.00164 -0.00282 2.10691 A38 2.06441 0.00025 0.00041 0.00609 0.00659 2.07099 A39 2.10887 -0.00008 0.00058 -0.00411 -0.00361 2.10526 A40 2.08256 -0.00012 -0.00030 -0.01383 -0.01425 2.06832 A41 2.07580 0.00005 0.00032 -0.00005 0.00032 2.07612 A42 2.12480 0.00007 -0.00002 0.01392 0.01394 2.13874 A43 2.09758 0.00001 -0.00009 -0.01619 -0.01625 2.08133 A44 2.04309 -0.00059 -0.00144 -0.00333 -0.00495 2.03814 A45 2.14227 0.00057 0.00160 0.01883 0.02025 2.16253 A46 2.10437 0.00005 -0.00004 0.01110 0.01092 2.11529 A47 2.08639 0.00014 -0.00056 0.03175 0.03102 2.11740 A48 2.09234 -0.00019 0.00055 -0.04241 -0.04201 2.05034 A49 2.08926 -0.00009 0.00021 0.00268 0.00300 2.09226 A50 2.08331 0.00019 0.00016 0.02632 0.02640 2.10971 A51 2.11051 -0.00010 -0.00035 -0.02888 -0.02931 2.08120 A52 2.08003 -0.00217 0.00712 -0.17491 -0.16780 1.91224 A53 1.93971 -0.00091 -0.00016 -0.09405 -0.09363 1.84608 A54 1.92157 0.00001 0.00042 -0.01923 -0.01819 1.90338 A55 1.86289 0.00052 0.00035 0.03833 0.03983 1.90272 A56 1.93699 0.00049 0.00013 0.04980 0.04816 1.98516 A57 1.91451 0.00007 -0.00094 0.03786 0.03669 1.95120 A58 1.88592 -0.00017 0.00020 -0.01073 -0.01200 1.87392 A59 1.99251 -0.00023 0.00005 0.00062 0.00067 1.99318 A60 1.89841 0.00004 0.00039 -0.00901 -0.00864 1.88977 A61 1.91631 0.00009 0.00041 -0.00757 -0.00724 1.90908 A62 1.89821 0.00007 -0.00018 0.00470 0.00452 1.90274 A63 1.89040 0.00014 -0.00014 0.01887 0.01873 1.90914 A64 1.86366 -0.00010 -0.00059 -0.00813 -0.00885 1.85482 A65 1.95276 -0.00004 -0.00004 -0.00043 -0.00049 1.95227 A66 1.95003 0.00004 -0.00040 -0.00073 -0.00114 1.94888 A67 1.88051 0.00008 -0.00065 0.02062 0.01994 1.90045 D1 1.04141 0.00018 -0.00639 0.03685 0.03051 1.07193 D2 3.12901 0.00034 -0.00786 0.06533 0.05729 -3.09688 D3 -1.04692 0.00027 -0.00737 0.06618 0.05828 -0.98864 D4 -3.12641 -0.00015 -0.00435 -0.02304 -0.02706 3.12972 D5 -1.03881 0.00001 -0.00582 0.00543 -0.00028 -1.03909 D6 1.06844 -0.00006 -0.00532 0.00629 0.00071 1.06916 D7 -1.08513 -0.00014 -0.00476 -0.02836 -0.03270 -1.11783 D8 1.00247 0.00002 -0.00623 0.00011 -0.00592 0.99654 D9 3.10972 -0.00005 -0.00574 0.00097 -0.00493 3.10479 D10 -2.89240 -0.00020 -0.00571 -0.03978 -0.04460 -2.93699 D11 1.25292 0.00000 -0.00774 -0.00077 -0.00943 1.24349 D12 -0.77926 0.00001 -0.00753 0.00668 -0.00082 -0.78008 D13 -1.30350 0.00003 0.03245 -0.04439 -0.01206 -1.31557 D14 1.77321 0.00005 0.04182 -0.00176 0.04011 1.81332 D15 0.79385 -0.00056 0.03409 -0.12629 -0.09236 0.70149 D16 -2.41262 -0.00054 0.04346 -0.08365 -0.04018 -2.45281 D17 2.88992 -0.00022 0.03344 -0.07564 -0.04217 2.84775 D18 -0.31656 -0.00020 0.04281 -0.03301 0.01001 -0.30655 D19 0.01815 0.00015 -0.01181 0.02975 0.01799 0.03614 D20 -3.12002 -0.00001 -0.00917 -0.01479 -0.02450 3.13867 D21 -0.00311 0.00002 0.00092 0.00224 0.00260 -0.00051 D22 -3.13487 -0.00026 0.00247 -0.08396 -0.08137 3.06694 D23 -0.00923 0.00012 -0.00289 0.04320 0.04037 0.03114 D24 -3.12225 0.00009 -0.00005 0.02368 0.02441 -3.09784 D25 3.11892 0.00008 -0.00686 0.02114 0.01397 3.13289 D26 0.00590 0.00005 -0.00402 0.00162 -0.00198 0.00392 D27 -0.00187 -0.00016 0.00681 -0.03973 -0.03214 -0.03400 D28 3.13017 0.00011 0.00531 0.04419 0.04903 -3.10399 D29 -3.12994 -0.00012 0.01077 -0.01756 -0.00568 -3.13562 D30 0.00210 0.00015 0.00926 0.06636 0.07549 0.07758 D31 3.05297 -0.00009 -0.03086 -0.02594 -0.05663 2.99634 D32 -0.10281 -0.00013 -0.03504 -0.04897 -0.08369 -0.18650 D33 3.10061 0.00006 0.00143 0.03120 0.03230 3.13291 D34 0.02537 0.00005 -0.00823 -0.01305 -0.02121 0.00416 D35 -0.06792 0.00008 -0.00120 0.04694 0.04613 -0.02179 D36 3.14002 0.00007 -0.01085 0.00269 -0.00738 3.13264 D37 -3.10445 -0.00020 0.00609 -0.06962 -0.06304 3.11570 D38 0.03383 -0.00004 0.00350 -0.02634 -0.02303 0.01080 D39 -0.02938 -0.00019 0.01564 -0.02539 -0.00947 -0.03885 D40 3.10889 -0.00003 0.01306 0.01789 0.03054 3.13944 D41 -0.13568 0.00034 -0.01241 0.13367 0.12220 -0.01347 D42 -3.05283 0.00012 0.02085 0.01556 0.03717 -3.01566 D43 3.01512 0.00009 -0.01097 0.05308 0.04201 3.05713 D44 0.09798 -0.00014 0.02230 -0.06503 -0.04303 0.05495 D45 -0.09799 0.00010 -0.02804 0.04772 0.01963 -0.07836 D46 3.04974 0.00002 -0.02617 0.02409 -0.00190 3.04784 D47 -3.01219 -0.00017 0.00567 -0.07332 -0.06739 -3.07958 D48 0.13554 -0.00025 0.00755 -0.09696 -0.08892 0.04662 D49 0.10426 0.00010 0.02925 0.02970 0.05904 0.16330 D50 -3.05795 0.00018 0.02381 0.04799 0.07184 -2.98611 D51 -0.00763 -0.00009 0.00134 -0.02820 -0.02724 -0.03487 D52 -3.12808 -0.00017 0.00692 -0.04707 -0.04041 3.11469 D53 3.12793 -0.00002 -0.00049 -0.00516 -0.00559 3.12234 D54 0.00748 -0.00010 0.00509 -0.02403 -0.01877 -0.01129 D55 3.14036 0.00013 -0.00784 0.02795 0.01980 -3.12302 D56 -0.02424 -0.00007 -0.00307 -0.00438 -0.00748 -0.03172 D57 0.00490 0.00006 -0.00596 0.00438 -0.00174 0.00315 D58 3.12348 -0.00014 -0.00120 -0.02796 -0.02902 3.09446 D59 -3.13019 -0.00006 0.00532 -0.00456 0.00046 -3.12973 D60 0.01760 -0.00006 0.00386 -0.01123 -0.00770 0.00991 D61 -0.00920 0.00002 -0.00015 0.01374 0.01326 0.00406 D62 3.13859 0.00002 -0.00161 0.00708 0.00510 -3.13949 D63 -0.00145 0.00012 -0.00396 0.01664 0.01252 0.01107 D64 -3.12916 -0.00005 -0.00077 -0.01934 -0.02082 3.13320 D65 3.13377 0.00012 -0.00246 0.02344 0.02093 -3.12848 D66 0.00605 -0.00006 0.00073 -0.01253 -0.01241 -0.00636 D67 -0.01536 0.00007 0.00194 0.02545 0.02713 0.01177 D68 3.11077 0.00003 0.00300 0.03369 0.03645 -3.13597 D69 -3.13259 0.00031 -0.00309 0.06002 0.05687 -3.07572 D70 -0.00646 0.00026 -0.00204 0.06826 0.06618 0.05973 D71 1.98275 0.00077 0.06102 0.21368 0.27489 2.25764 D72 -1.18249 0.00055 0.06591 0.17994 0.24567 -0.93682 D73 0.01367 -0.00016 0.00307 -0.03593 -0.03289 -0.01922 D74 -3.11222 -0.00012 0.00200 -0.04481 -0.04255 3.12841 D75 3.14134 0.00001 -0.00015 0.00075 -0.00023 3.14111 D76 0.01545 0.00005 -0.00122 -0.00812 -0.00989 0.00557 D77 1.94867 0.00048 0.03431 0.00633 0.04207 1.99073 D78 -0.20480 0.00047 0.03395 0.02146 0.05409 -0.15071 D79 -2.24758 0.00037 0.03330 0.02265 0.05583 -2.19175 D80 3.04452 0.00012 -0.00181 0.02990 0.02817 3.07269 D81 0.92131 0.00016 -0.00191 0.03006 0.02824 0.94955 D82 -1.11223 0.00021 -0.00165 0.04921 0.04759 -1.06465 D83 -1.09405 -0.00016 -0.00129 -0.02596 -0.02798 -1.12203 D84 3.06592 -0.00011 -0.00139 -0.02580 -0.02790 3.03802 D85 1.03238 -0.00007 -0.00113 -0.00665 -0.00856 1.02382 D86 0.98864 -0.00001 -0.00156 0.01618 0.01530 1.00394 D87 -1.13458 0.00003 -0.00166 0.01634 0.01538 -1.11920 D88 3.11507 0.00008 -0.00140 0.03549 0.03472 -3.13340 D89 1.03687 0.00010 -0.00410 0.02331 0.01924 1.05611 D90 -1.07337 -0.00000 -0.00295 -0.00243 -0.00536 -1.07874 D91 -3.12299 0.00004 -0.00369 0.01560 0.01190 -3.11109 D92 1.04995 -0.00006 -0.00254 -0.01014 -0.01271 1.03725 D93 -1.10375 0.00004 -0.00456 0.01860 0.01404 -1.08971 D94 3.06920 -0.00007 -0.00341 -0.00714 -0.01056 3.05863 Item Value Threshold Converged? Maximum Force 0.002169 0.000450 NO RMS Force 0.000306 0.000300 NO Maximum Displacement 1.408537 0.001800 NO RMS Displacement 0.258045 0.001200 NO Predicted change in Energy=-3.058220D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 7.047971 -5.611366 2.648228 2 6 0 6.822406 -6.055409 4.099394 3 8 0 6.779805 -6.731981 1.892011 4 7 0 5.720965 -2.242626 1.732513 5 6 0 3.965885 -3.877848 1.602386 6 6 0 4.830953 -4.834231 1.967980 7 7 0 6.125299 -4.529626 2.236697 8 6 0 6.589702 -3.211366 2.144455 9 1 0 8.029642 -5.184101 2.501558 10 1 0 7.521523 -6.853232 4.324189 11 1 0 6.962266 -5.238482 4.782778 12 1 0 5.800613 -6.445025 4.199034 13 1 0 7.065707 -6.605342 0.993655 14 6 0 4.465883 -2.540978 1.469531 15 8 0 7.781436 -3.000957 2.405257 16 7 0 3.574018 -1.572714 1.142976 17 1 0 4.466425 -5.840333 2.027404 18 8 0 2.636510 -4.185488 1.314720 19 1 0 3.879709 -0.628199 1.115972 20 6 0 2.200866 -1.864307 1.008149 21 6 0 1.754464 -3.150628 1.115193 22 6 0 0.374349 -3.445422 1.013169 23 6 0 1.288763 -0.801072 0.778822 24 6 0 -0.498428 -2.415802 0.800718 25 1 0 0.054473 -4.460448 1.102831 26 6 0 -0.039471 -1.076227 0.669981 27 8 0 1.802317 0.439332 0.741983 28 1 0 -1.551389 -2.588564 0.708760 29 1 0 -0.755606 -0.288488 0.490451 30 6 0 1.363640 1.095732 -0.419932 31 6 0 0.472106 2.242519 0.061615 32 1 0 0.852678 0.383971 -1.056640 33 1 0 2.228050 1.459772 -0.968764 34 7 0 -0.011599 3.102333 -0.996699 35 1 0 1.037894 2.838814 0.771273 36 1 0 -0.382550 1.831558 0.617057 37 1 0 -0.565561 2.598231 -1.663411 38 1 0 0.742288 3.556998 -1.478296 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534254 0.000000 3 O 1.378243 2.309134 0.000000 4 N 3.734687 4.620888 4.615289 0.000000 5 C 3.687564 4.374532 4.018471 2.402330 0.000000 6 C 2.445781 3.162291 2.721259 2.750270 1.340399 7 N 1.480150 2.506713 2.323264 2.376563 2.343124 8 C 2.494754 3.458976 3.534770 1.364865 2.760879 9 H 1.080623 2.183959 2.080762 3.817551 4.362216 10 H 2.139002 1.084352 2.545651 5.587171 5.376215 11 H 2.168569 1.074218 3.258890 4.451976 4.576518 12 H 2.157750 1.098084 2.522601 4.873420 4.086466 13 H 1.930263 3.163421 0.951221 4.624665 4.173568 14 C 4.181362 4.982028 4.805958 1.316588 1.433482 15 O 2.722360 3.622087 3.897079 2.296343 3.996495 16 N 5.535778 6.275904 6.120144 2.325020 2.382909 17 H 2.665000 3.144844 2.482961 3.821560 2.069427 18 O 4.824144 5.364023 4.897427 3.669213 1.394501 19 H 6.100627 6.856740 6.802129 2.525218 3.286981 20 C 6.342298 6.962741 6.741079 3.613714 2.742765 21 C 6.035450 6.559515 6.219614 4.115664 2.378359 22 C 7.204302 7.610141 7.252841 5.527249 3.665147 23 C 7.733181 8.321986 8.158825 4.757312 4.160744 24 C 8.400778 8.816043 8.531882 6.291191 4.765537 25 H 7.254094 7.571539 7.142322 6.117546 3.985991 26 C 8.643656 9.145408 8.943347 5.972612 4.976077 27 O 8.231744 8.868774 8.804867 4.850758 4.905034 28 H 9.319220 9.676562 9.379595 7.352203 5.735951 29 H 9.689420 10.183718 10.013262 6.878034 6.034268 30 C 9.311842 10.067832 9.795561 5.896095 5.966401 31 C 10.564852 11.202035 11.121110 7.103447 7.213832 32 H 9.383591 10.182728 9.719165 6.195047 5.909787 33 H 9.290601 10.162296 9.798333 5.762387 6.174226 34 N 11.792013 12.511515 12.295591 8.299366 8.443846 35 H 10.538004 11.119540 11.217206 6.976831 7.374105 36 H 10.711462 11.235760 11.236505 7.422676 7.244106 37 H 11.998066 12.754507 12.395495 8.630562 8.552136 38 H 11.867972 12.667945 12.396519 8.290487 8.669436 6 7 8 9 10 6 C 0.000000 7 N 1.356586 0.000000 8 C 2.399590 1.400709 0.000000 9 H 3.261706 2.031013 2.468326 0.000000 10 H 4.106976 3.421435 4.345425 2.523126 0.000000 11 H 3.553730 2.772277 3.347947 2.519169 1.769319 12 H 2.917619 2.761330 3.911586 3.072446 1.773084 13 H 3.013348 2.595788 3.615244 2.285360 3.370709 14 C 2.375024 2.701282 2.327133 4.555388 6.006792 15 O 3.501065 2.260095 1.237950 2.199318 4.311598 16 N 3.591380 4.055685 3.575261 5.894103 7.320299 17 H 1.071752 2.124528 3.381341 3.654036 3.954088 18 O 2.379747 3.624930 4.155129 5.611746 6.327490 19 H 4.395622 4.638947 3.882602 6.316490 7.893447 20 C 4.081554 4.900452 4.729444 6.872113 8.012171 21 C 3.609231 4.718432 4.943946 6.740540 7.567424 22 C 4.764638 5.978791 6.321804 7.990108 8.582431 23 C 5.497961 6.278502 5.981172 8.223029 9.383260 24 C 5.967714 7.099581 7.258109 9.126024 9.819636 25 H 4.868568 6.176193 6.734568 8.129172 8.476993 26 C 6.287164 7.237745 7.118907 9.237959 10.192922 27 O 6.203723 6.753731 6.181713 8.573137 9.935946 28 H 6.882074 8.064357 8.290143 10.086977 10.657226 29 H 7.352314 8.269430 8.076664 10.256323 11.238518 30 C 7.272472 7.834266 7.241471 9.612855 11.118104 31 C 8.527261 9.085787 8.456245 10.873103 12.271778 32 H 7.225277 7.924016 7.489119 9.755666 11.216235 33 H 7.417145 7.831757 7.108845 9.478537 11.186700 34 N 9.758518 10.313251 9.659545 12.065005 13.571037 35 H 8.642628 9.073205 8.325436 10.781725 12.190013 36 H 8.569618 9.243375 8.739355 11.114666 12.314332 37 H 9.876783 10.525435 9.972414 12.320275 13.805160 38 H 9.950212 10.400551 9.650250 12.056185 13.711300 11 12 13 14 15 11 H 0.000000 12 H 1.773679 0.000000 13 H 4.029449 3.449727 0.000000 14 C 4.948339 4.947047 4.848154 0.000000 15 O 3.366031 4.359231 3.936557 3.475637 0.000000 16 N 6.177882 6.167384 6.127114 1.356317 4.619047 17 H 3.766103 2.619482 2.900024 3.346187 4.381110 18 O 5.643437 4.841108 5.057328 2.464749 5.390979 19 H 6.648484 6.857887 6.774348 2.031583 4.745073 20 C 6.950094 6.642507 6.792960 2.408539 5.864013 21 C 6.703097 6.060895 6.337123 2.801611 6.165311 22 C 7.799081 6.970775 7.399983 4.215085 7.549861 23 C 8.240807 7.994301 8.191995 3.687607 7.045537 24 C 8.915508 8.213472 8.649024 5.010725 8.454177 25 H 7.865427 6.822254 7.332795 4.824871 7.970721 26 C 9.124899 8.682442 9.008853 4.804477 8.239075 27 O 8.671255 8.679398 8.797388 4.062777 7.095910 28 H 9.803163 9.005901 9.511573 6.065361 9.494725 29 H 10.123836 9.728338 10.066221 5.770291 9.159971 30 C 9.926483 9.893664 9.685986 5.140004 8.121124 31 C 10.971643 10.999303 11.073795 6.388610 9.295860 32 H 10.150756 9.936768 9.573711 5.290758 8.452820 33 H 10.017966 10.097285 9.607293 5.192223 7.881765 34 N 12.312852 12.325968 12.177385 7.614269 10.466845 35 H 10.790415 10.982837 11.206073 6.417229 9.069079 36 H 11.012948 10.934528 11.260535 6.584306 9.654094 37 H 12.634698 12.517065 12.247530 7.844885 10.843308 38 H 12.459921 12.564203 12.221674 7.729175 10.374891 16 17 18 19 20 16 N 0.000000 17 H 4.448727 0.000000 18 O 2.781187 2.568077 0.000000 19 H 0.993119 5.323653 3.773506 0.000000 20 C 1.410231 4.688328 2.381523 2.087607 0.000000 21 C 2.408601 3.927006 1.374318 3.298381 1.365780 22 C 3.709685 4.848645 2.399167 4.498317 2.415804 23 C 2.439350 6.086924 3.682102 2.618502 1.419504 24 C 4.172859 6.154831 3.636458 4.739514 2.762854 25 H 4.552781 4.714259 2.605267 5.414678 3.369854 26 C 3.677979 6.696447 4.152597 3.969837 2.398862 27 O 2.710729 6.941467 4.734222 2.365385 2.352964 28 H 5.243119 6.966126 4.522815 5.788409 3.833223 29 H 4.562968 7.775270 5.231871 4.689651 3.389977 30 C 3.801192 7.982839 5.702674 3.414899 3.391489 31 C 5.034601 9.227752 6.897405 4.578695 4.555279 32 H 4.009067 7.830227 5.448427 3.861042 3.337023 33 H 3.932817 8.202370 6.103285 3.381379 3.867613 34 N 6.268247 10.448405 8.091197 5.789863 5.794992 35 H 5.102124 9.415959 7.224384 4.496099 4.850563 36 H 5.245960 9.184745 6.768035 4.946329 4.526191 37 H 6.512197 10.495349 8.071019 6.155911 5.891061 38 H 6.419012 10.699016 8.446011 5.838622 6.140066 21 22 23 24 25 21 C 0.000000 22 C 1.414931 0.000000 23 C 2.418767 2.807785 0.000000 24 C 2.390478 1.366380 2.408710 0.000000 25 H 2.146101 1.068007 3.875499 2.139521 0.000000 26 C 2.778409 2.429426 1.360795 1.422038 3.413083 27 O 3.609624 4.147764 1.343017 3.667242 5.214692 28 H 3.377835 2.129633 3.356561 1.070995 2.497606 29 H 3.857797 3.393562 2.127286 2.165149 4.293774 30 C 4.532210 4.863595 2.245102 4.157903 5.907949 31 C 5.642739 5.767815 3.231836 4.815409 6.796199 32 H 4.245405 4.379173 2.227873 3.621325 5.363659 33 H 5.081628 5.605818 3.007945 5.058144 6.638143 34 N 6.832173 6.860147 4.481070 5.823875 7.849080 35 H 6.041950 6.323798 3.648529 5.474681 7.372671 36 H 5.444000 5.345682 3.122530 4.252907 6.325844 37 H 6.793565 6.676320 4.578021 5.587214 7.606674 38 H 7.262433 7.441549 4.938217 6.512113 8.450725 26 27 28 29 30 26 C 0.000000 27 O 2.386270 0.000000 28 H 2.138823 4.518473 0.000000 29 H 1.079636 2.671322 2.443621 0.000000 30 C 2.806072 1.404757 4.831706 2.689994 0.000000 31 C 3.412609 2.341762 5.277566 2.845553 1.530308 32 H 2.430911 2.034680 4.210955 2.330723 1.083090 33 H 3.776033 2.036959 5.786819 3.753388 1.086713 34 N 4.498774 3.661267 6.137252 3.776616 2.500078 35 H 4.061837 2.518475 6.013712 3.616008 2.136215 36 H 2.928432 2.593751 4.572972 2.156338 2.160085 37 H 4.384419 4.006695 5.788082 3.606714 2.743275 38 H 5.166528 3.971541 6.914629 4.572462 2.750280 31 32 33 34 35 31 C 0.000000 32 H 2.202165 0.000000 33 H 2.181218 1.748347 0.000000 34 N 1.446816 2.853079 2.777555 0.000000 35 H 1.085955 3.066240 2.519118 2.072824 0.000000 36 H 1.099019 2.534277 3.077058 2.087267 1.748144 37 H 2.044259 2.698614 3.095623 1.002745 2.925172 38 H 2.042591 3.202824 2.620204 1.003494 2.379860 36 37 38 36 H 0.000000 37 H 2.412844 0.000000 38 H 2.938181 1.632167 0.000000 Stoichiometry C14H16N4O4 Framework group C1[X(C14H16N4O4)] Deg. of freedom 108 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.985363 -0.257593 0.110570 2 6 0 5.546945 0.269986 -1.216163 3 8 0 5.333017 0.695678 1.043288 4 7 0 1.558457 -1.736098 -0.024445 5 6 0 1.412767 0.654612 0.161210 6 6 0 2.750619 0.733410 0.185936 7 7 0 3.510931 -0.386045 0.090695 8 6 0 2.920472 -1.649420 -0.040565 9 1 0 5.329525 -1.258480 0.328568 10 1 0 6.624410 0.348628 -1.122860 11 1 0 5.293548 -0.380707 -2.032455 12 1 0 5.136538 1.270833 -1.404998 13 1 0 5.184716 0.370572 1.924841 14 6 0 0.822510 -0.648581 0.070905 15 8 0 3.671235 -2.630108 -0.124981 16 7 0 -0.530372 -0.715388 0.001306 17 1 0 3.191179 1.704341 0.294807 18 8 0 0.625022 1.800244 0.269003 19 1 0 -0.960668 -1.600011 -0.134977 20 6 0 -1.314703 0.455544 -0.048642 21 6 0 -0.729007 1.684181 0.064348 22 6 0 -1.506494 2.863522 -0.017492 23 6 0 -2.716906 0.339534 -0.236685 24 6 0 -2.854402 2.744132 -0.206921 25 1 0 -1.020651 3.810358 0.072495 26 6 0 -3.473966 1.468094 -0.307223 27 8 0 -3.205620 -0.901442 -0.394270 28 1 0 -3.486552 3.606517 -0.267828 29 1 0 -4.543270 1.410295 -0.444563 30 6 0 -4.280687 -1.099159 0.488047 31 6 0 -5.519437 -1.262133 -0.395570 32 1 0 -4.338333 -0.258955 1.169090 33 1 0 -4.090661 -1.987593 1.084303 34 7 0 -6.731509 -1.567966 0.332871 35 1 0 -5.325931 -2.056700 -1.110074 36 1 0 -5.669483 -0.347170 -0.985630 37 1 0 -6.966190 -0.845316 0.987241 38 1 0 -6.658394 -2.439885 0.824207 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6953626 0.1261241 0.1098596 Standard basis: 6-31G(d) (6D, 7F) There are 362 symmetry adapted cartesian basis functions of A symmetry. There are 362 symmetry adapted basis functions of A symmetry. 362 basis functions, 680 primitive gaussians, 362 cartesian basis functions 80 alpha electrons 80 beta electrons nuclear repulsion energy 1786.4956579211 Hartrees. NAtoms= 38 NActive= 38 NUniq= 38 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 362 RedAO= T EigKep= 3.02D-04 NBF= 362 NBsUse= 362 1.00D-06 EigRej= -1.00D+00 NBFU= 362 Initial guess from the checkpoint file: "gau.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999809 0.019330 0.001497 -0.002313 Ang= 2.24 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1056.68589543 A.U. after 16 cycles NFock= 16 Conv=0.62D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.007531843 0.006650758 0.014369189 2 6 -0.006114260 -0.000403362 -0.012320023 3 8 0.005808790 -0.006789198 -0.013742999 4 7 -0.025250369 -0.004647404 -0.005437420 5 6 -0.011416187 -0.003081785 -0.005564169 6 6 -0.022021258 0.012058207 -0.005112391 7 7 0.000020812 -0.000937226 0.002172615 8 6 0.052628155 0.003250546 0.004088032 9 1 -0.001228480 -0.007198759 -0.000302794 10 1 -0.001118454 0.001175034 0.001472047 11 1 0.001408483 0.004593497 0.003959191 12 1 0.009144556 0.002841117 0.000784837 13 1 -0.000013138 -0.000099144 0.002466738 14 6 0.018953259 0.009873175 0.015796052 15 8 -0.055263769 -0.004365680 -0.009842737 16 7 0.005831887 -0.016236227 -0.001267354 17 1 0.009345333 -0.002615024 0.003563805 18 8 0.005660122 0.007415100 0.000901629 19 1 0.001086726 0.002406333 0.000724328 20 6 0.001961258 0.021203760 -0.001175128 21 6 -0.008535270 -0.013962135 0.001880771 22 6 0.022692943 0.004646824 0.001683691 23 6 0.018975086 -0.033031228 0.026858352 24 6 0.005496184 0.024250288 -0.006539090 25 1 -0.001214019 -0.003799222 0.000692374 26 6 -0.021897910 -0.022119354 0.002485232 27 8 0.003865194 -0.013534807 -0.012168290 28 1 -0.002010298 -0.003594362 0.000796847 29 1 0.003455296 -0.004976171 0.002790503 30 6 -0.000946220 0.024719363 0.000556988 31 6 -0.004313823 -0.000957040 -0.007540181 32 1 -0.001239382 0.007666641 -0.002208839 33 1 -0.000267851 0.002532979 0.002693079 34 7 -0.002839342 0.003142598 0.000675364 35 1 -0.000543665 -0.001232952 -0.001583050 36 1 0.007970407 0.005291546 -0.006284232 37 1 0.002082079 0.001647607 -0.000203082 38 1 -0.002621031 -0.001784294 -0.000119880 ------------------------------------------------------------------- Cartesian Forces: Max 0.055263769 RMS 0.011881843 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.078731421 RMS 0.009195029 Search for a local minimum. Step number 32 out of a maximum of 211 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 24 25 26 27 28 29 32 31 ITU= 0 1 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -1 0 ITU= 1 1 1 1 0 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.02817 0.00011 0.00290 0.00313 0.00538 Eigenvalues --- 0.00600 0.00866 0.00954 0.01183 0.01430 Eigenvalues --- 0.01472 0.01594 0.01832 0.01912 0.01921 Eigenvalues --- 0.02018 0.02133 0.02259 0.02292 0.02361 Eigenvalues --- 0.02404 0.02581 0.02773 0.02880 0.03621 Eigenvalues --- 0.03828 0.04000 0.04848 0.05203 0.05410 Eigenvalues --- 0.05581 0.05709 0.05916 0.06998 0.07831 Eigenvalues --- 0.08305 0.08792 0.10034 0.11630 0.13500 Eigenvalues --- 0.14501 0.15420 0.15686 0.15869 0.15977 Eigenvalues --- 0.15984 0.16010 0.16019 0.16039 0.16347 Eigenvalues --- 0.17124 0.17654 0.18568 0.21079 0.21898 Eigenvalues --- 0.22166 0.22572 0.23686 0.23745 0.23836 Eigenvalues --- 0.24609 0.24898 0.24955 0.25330 0.25815 Eigenvalues --- 0.26838 0.28058 0.29067 0.30640 0.31097 Eigenvalues --- 0.32995 0.33587 0.33690 0.33797 0.33845 Eigenvalues --- 0.33875 0.34046 0.34267 0.35188 0.36155 Eigenvalues --- 0.36510 0.37152 0.37339 0.38201 0.38722 Eigenvalues --- 0.38923 0.39053 0.39323 0.39915 0.40717 Eigenvalues --- 0.42581 0.42802 0.42839 0.43223 0.43650 Eigenvalues --- 0.44774 0.46213 0.48991 0.50357 0.52161 Eigenvalues --- 0.54737 0.55672 0.57297 0.57424 0.57662 Eigenvalues --- 0.68305 0.72385 0.89699 RFO step: Lambda=-2.81754292D-02 EMin=-2.81716353D-02 I= 1 Eig= -2.82D-02 Dot1= 1.96D-04 I= 1 Stepn= 6.00D-01 RXN= 6.00D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 1.96D-04. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= 2.80D-05. Quartic linear search produced a step of -0.94569. Iteration 1 RMS(Cart)= 0.26067781 RMS(Int)= 0.02375682 Iteration 2 RMS(Cart)= 0.12201472 RMS(Int)= 0.00369495 Iteration 3 RMS(Cart)= 0.00753288 RMS(Int)= 0.00166799 Iteration 4 RMS(Cart)= 0.00003337 RMS(Int)= 0.00166792 Iteration 5 RMS(Cart)= 0.00000022 RMS(Int)= 0.00166792 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89932 -0.00864 -0.03225 0.04013 0.00788 2.90720 R2 2.60450 0.01066 0.02668 0.02971 0.05638 2.66089 R3 2.79708 -0.00126 -0.01879 -0.01993 -0.03871 2.75837 R4 2.04208 -0.00392 -0.00899 -0.02044 -0.02944 2.01265 R5 2.04913 -0.00128 -0.00172 0.00768 0.00597 2.05509 R6 2.02998 0.00620 0.01657 0.00867 0.02524 2.05522 R7 2.07508 -0.00945 -0.02471 0.00086 -0.02386 2.05122 R8 1.79755 -0.00235 -0.00424 0.01981 0.01557 1.81312 R9 2.57922 -0.00684 0.00946 -0.00761 0.00190 2.58112 R10 2.48799 -0.03080 -0.05644 0.01622 -0.04028 2.44771 R11 2.53299 -0.01103 -0.02043 -0.00701 -0.02754 2.50545 R12 2.70889 -0.00081 0.01197 -0.01729 -0.00549 2.70340 R13 2.63522 -0.01755 -0.04687 -0.00243 -0.04935 2.58587 R14 2.56358 0.00079 0.02062 -0.00621 0.01445 2.57803 R15 2.02532 -0.00053 -0.00134 0.00896 0.00762 2.03293 R16 2.64696 -0.00355 -0.00414 0.03359 0.02964 2.67660 R17 2.33939 -0.05602 -0.06937 0.01146 -0.05791 2.28147 R18 2.56307 -0.01743 -0.01600 -0.03806 -0.05405 2.50902 R19 1.87672 0.00260 0.00505 -0.00758 -0.00253 1.87419 R20 2.66495 -0.00866 -0.02274 -0.04793 -0.07063 2.59432 R21 2.59709 -0.01348 -0.02552 -0.03699 -0.06251 2.53458 R22 2.58095 0.00398 0.03927 0.00076 0.03990 2.62084 R23 2.68247 -0.01484 -0.05950 0.00216 -0.05718 2.62529 R24 2.67383 -0.02021 -0.06468 0.01959 -0.04552 2.62831 R25 2.58208 0.00251 0.03375 -0.01017 0.02333 2.60541 R26 2.01824 0.00403 0.01010 -0.00064 0.00947 2.02771 R27 2.57153 0.01482 0.04509 -0.00968 0.03586 2.60739 R28 2.53794 0.02655 0.02900 0.06083 0.08983 2.62776 R29 2.68726 -0.01969 -0.06961 0.03076 -0.03860 2.64866 R30 2.02389 0.00249 0.00600 -0.00232 0.00368 2.02757 R31 2.04022 -0.00639 -0.01125 -0.01286 -0.02411 2.01611 R32 2.65461 0.03161 0.02553 0.01130 0.03684 2.69144 R33 2.89186 -0.00001 -0.00890 0.03367 0.02478 2.91664 R34 2.04674 -0.00316 0.00310 0.00806 0.01116 2.05791 R35 2.05359 -0.00072 -0.00421 -0.00998 -0.01419 2.03941 R36 2.73409 0.00266 0.00546 0.00787 0.01333 2.74741 R37 2.05216 -0.00199 -0.00414 0.00182 -0.00231 2.04984 R38 2.07684 -0.01135 -0.02722 -0.00810 -0.03532 2.04152 R39 1.89491 -0.00184 -0.00200 0.00440 0.00241 1.89732 R40 1.89633 -0.00272 -0.00358 0.00244 -0.00114 1.89519 A1 1.82869 0.00930 0.05506 -0.00277 0.05235 1.88104 A2 1.96367 -0.00716 -0.00869 0.00340 -0.00504 1.95863 A3 1.95667 -0.00213 -0.03307 0.01041 -0.02270 1.93397 A4 1.89693 0.00154 0.01987 -0.00672 0.01318 1.91010 A5 2.00839 -0.00657 -0.06148 0.00376 -0.05780 1.95060 A6 1.81273 0.00429 0.02588 -0.00816 0.01766 1.83039 A7 1.89045 0.00209 0.02141 0.04340 0.06486 1.95531 A8 1.94172 -0.00102 -0.02346 0.02254 -0.00114 1.94058 A9 1.90215 0.00248 0.03479 -0.04037 -0.00558 1.89657 A10 1.92166 -0.00118 -0.01981 -0.02311 -0.04308 1.87858 A11 1.89660 -0.00165 -0.00603 0.00065 -0.00510 1.89150 A12 1.91055 -0.00070 -0.00679 -0.00342 -0.01048 1.90007 A13 1.92993 -0.00086 -0.01781 0.01392 -0.00389 1.92604 A14 2.10158 0.00044 0.00648 0.01412 0.02032 2.12190 A15 2.05510 -0.00351 -0.02071 0.00983 -0.01086 2.04423 A16 2.11075 -0.00099 0.00885 -0.01620 -0.00659 2.10416 A17 2.11663 0.00450 0.01245 0.00531 0.01724 2.13387 A18 2.10550 -0.00241 0.00047 0.00813 0.00839 2.11389 A19 2.05490 0.01163 0.08046 -0.00681 0.07377 2.12867 A20 2.12271 -0.00923 -0.08117 -0.00122 -0.08223 2.04048 A21 2.07800 0.00336 -0.00013 -0.13909 -0.13915 1.93886 A22 2.09376 -0.00189 -0.01042 0.14841 0.13728 2.23104 A23 2.11135 -0.00147 0.00884 -0.00950 -0.00071 2.11065 A24 2.06785 -0.00105 -0.02080 -0.01138 -0.03190 2.03594 A25 2.15998 -0.00501 -0.01476 -0.04887 -0.06367 2.09632 A26 2.05472 0.00618 0.03615 0.06008 0.09620 2.15092 A27 2.12390 0.00809 0.02643 -0.01320 0.01364 2.13754 A28 2.10966 -0.00825 -0.01747 -0.00479 -0.02128 2.08838 A29 2.04737 0.00034 -0.00686 0.01682 0.00982 2.05719 A30 2.07498 -0.00002 -0.01501 0.02040 0.00668 2.08166 A31 2.11260 -0.00095 0.00669 -0.00771 -0.00058 2.11202 A32 2.08721 0.00089 -0.00437 -0.00210 -0.00515 2.08206 A33 2.06651 -0.00399 0.00484 -0.03102 -0.02754 2.03897 A34 2.10076 -0.00255 -0.01335 -0.00364 -0.01754 2.08322 A35 2.07856 0.00339 0.03249 -0.01606 0.01682 2.09539 A36 2.10376 -0.00084 -0.01906 0.01982 0.00074 2.10450 A37 2.10691 0.00263 0.00266 0.02994 0.03151 2.13842 A38 2.07099 -0.00465 -0.00623 -0.00917 -0.01517 2.05582 A39 2.10526 0.00201 0.00341 -0.02116 -0.01885 2.08641 A40 2.06832 0.00177 0.01347 0.01524 0.02781 2.09613 A41 2.07612 -0.00092 -0.00030 -0.01914 -0.01909 2.05703 A42 2.13874 -0.00086 -0.01318 0.00386 -0.00896 2.12978 A43 2.08133 -0.00285 0.01536 -0.00760 0.00430 2.08563 A44 2.03814 -0.00924 0.00468 -0.02718 -0.02630 2.01184 A45 2.16253 0.01209 -0.01915 0.04113 0.01752 2.18005 A46 2.11529 -0.00025 -0.01032 -0.01093 -0.02199 2.09329 A47 2.11740 -0.00323 -0.02933 0.01051 -0.01934 2.09807 A48 2.05034 0.00350 0.03972 0.00111 0.04023 2.09057 A49 2.09226 0.00018 -0.00283 0.00543 0.00300 2.09525 A50 2.10971 0.00073 -0.02497 0.01476 -0.01059 2.09913 A51 2.08120 -0.00091 0.02772 -0.01997 0.00731 2.08851 A52 1.91224 0.07873 0.15868 -0.07263 0.08605 1.99829 A53 1.84608 0.02203 0.08855 0.10111 0.18668 2.03275 A54 1.90338 -0.00163 0.01720 -0.04295 -0.03642 1.86697 A55 1.90272 -0.00846 -0.03767 -0.02965 -0.05914 1.84359 A56 1.98516 -0.00782 -0.04555 0.07697 0.02583 2.01099 A57 1.95120 -0.00851 -0.03470 -0.12246 -0.15203 1.79917 A58 1.87392 0.00417 0.01135 0.01360 0.02484 1.89876 A59 1.99318 0.00653 -0.00064 -0.00048 -0.00093 1.99225 A60 1.88977 -0.00236 0.00817 -0.00847 -0.00045 1.88932 A61 1.90908 -0.00068 0.00684 0.05816 0.06503 1.97411 A62 1.90274 -0.00155 -0.00428 0.00865 0.00429 1.90703 A63 1.90914 -0.00328 -0.01772 -0.04348 -0.06114 1.84800 A64 1.85482 0.00100 0.00837 -0.01534 -0.00774 1.84708 A65 1.95227 0.00129 0.00047 -0.00838 -0.00805 1.94422 A66 1.94888 0.00086 0.00108 -0.01144 -0.01049 1.93839 A67 1.90045 -0.00177 -0.01886 0.00063 -0.01848 1.88196 D1 1.07193 -0.00183 -0.02885 0.00143 -0.02752 1.04441 D2 -3.09688 -0.00255 -0.05418 0.01519 -0.03899 -3.13588 D3 -0.98864 -0.00243 -0.05512 -0.00137 -0.05632 -1.04496 D4 3.12972 0.00197 0.02559 -0.00656 0.01897 -3.13450 D5 -1.03909 0.00125 0.00027 0.00720 0.00749 -1.03160 D6 1.06916 0.00137 -0.00067 -0.00937 -0.00984 1.05932 D7 -1.11783 0.00125 0.03092 -0.00772 0.02300 -1.09483 D8 0.99654 0.00053 0.00560 0.00603 0.01152 1.00807 D9 3.10479 0.00065 0.00466 -0.01053 -0.00580 3.09899 D10 -2.93699 -0.00051 0.04217 -0.06200 -0.01998 -2.95697 D11 1.24349 0.00200 0.00892 -0.06106 -0.05176 1.19172 D12 -0.78008 -0.00048 0.00078 -0.04846 -0.04791 -0.82799 D13 -1.31557 -0.00379 0.01141 0.04977 0.06146 -1.25410 D14 1.81332 -0.00423 -0.03793 0.03382 -0.00430 1.80902 D15 0.70149 0.00445 0.08734 0.04416 0.13179 0.83328 D16 -2.45281 0.00401 0.03800 0.02820 0.06602 -2.38678 D17 2.84775 -0.00006 0.03988 0.04052 0.08053 2.92827 D18 -0.30655 -0.00050 -0.00947 0.02457 0.01476 -0.29179 D19 0.03614 -0.00145 -0.01701 0.03813 0.02189 0.05803 D20 3.13867 0.00244 0.02317 0.03432 0.05829 -3.08623 D21 -0.00051 0.00007 -0.00246 -0.00584 -0.00878 -0.00929 D22 3.06694 0.00299 0.07695 -0.02435 0.05193 3.11887 D23 0.03114 -0.00185 -0.03818 0.02104 -0.01609 0.01505 D24 -3.09784 -0.00124 -0.02309 0.01200 -0.00988 -3.10772 D25 3.13289 -0.00167 -0.01321 -0.00881 -0.02126 3.11163 D26 0.00392 -0.00106 0.00188 -0.01785 -0.01505 -0.01114 D27 -0.03400 0.00150 0.03039 -0.02484 0.00451 -0.02949 D28 -3.10399 -0.00095 -0.04637 -0.00613 -0.05390 3.12530 D29 -3.13562 0.00145 0.00537 0.00564 0.01037 -3.12525 D30 0.07758 -0.00100 -0.07139 0.02435 -0.04804 0.02954 D31 2.99634 0.00054 0.05355 0.07032 0.12336 3.11970 D32 -0.18650 0.00054 0.07915 0.03949 0.11723 -0.06927 D33 3.13291 -0.00015 -0.03054 -0.00302 -0.02829 3.10462 D34 0.00416 0.00029 0.02006 0.01193 0.03111 0.03527 D35 -0.02179 -0.00063 -0.04362 0.00634 -0.03309 -0.05488 D36 3.13264 -0.00019 0.00698 0.02129 0.02632 -3.12423 D37 3.11570 0.00176 0.05962 -0.02459 0.03973 -3.12776 D38 0.01080 -0.00166 0.02178 -0.01865 0.00579 0.01659 D39 -0.03885 0.00135 0.00895 -0.04179 -0.03269 -0.07154 D40 3.13944 -0.00207 -0.02889 -0.03585 -0.06662 3.07282 D41 -0.01347 -0.00215 -0.11557 0.04541 -0.07092 -0.08439 D42 -3.01566 -0.00160 -0.03515 -0.04200 -0.07858 -3.09424 D43 3.05713 0.00099 -0.03972 0.02649 -0.01275 3.04438 D44 0.05495 0.00153 0.04069 -0.06093 -0.02041 0.03454 D45 -0.07836 -0.00071 -0.01856 0.03980 0.02242 -0.05594 D46 3.04784 -0.00045 0.00180 0.04883 0.05154 3.09938 D47 -3.07958 -0.00009 0.06373 -0.04999 0.01383 -3.06576 D48 0.04662 0.00017 0.08409 -0.04096 0.04294 0.08956 D49 0.16330 -0.00006 -0.05583 -0.06103 -0.11580 0.04750 D50 -2.98611 -0.00078 -0.06794 -0.11801 -0.18494 3.11214 D51 -0.03487 -0.00020 0.02576 0.02199 0.04808 0.01322 D52 3.11469 0.00056 0.03822 0.08004 0.11837 -3.05013 D53 3.12234 -0.00050 0.00529 0.01315 0.01867 3.14101 D54 -0.01129 0.00026 0.01775 0.07120 0.08896 0.07767 D55 -3.12302 0.00025 -0.01872 -0.11605 -0.13484 3.02532 D56 -0.03172 0.00056 0.00708 0.01961 0.02402 -0.00770 D57 0.00315 0.00049 0.00165 -0.10721 -0.10554 -0.10238 D58 3.09446 0.00081 0.02745 0.02845 0.05333 -3.13540 D59 -3.12973 0.00045 -0.00044 0.07179 0.07010 -3.05963 D60 0.00991 0.00063 0.00728 0.04249 0.04858 0.05848 D61 0.00406 -0.00026 -0.01254 0.01510 0.00333 0.00739 D62 -3.13949 -0.00008 -0.00483 -0.01420 -0.01820 3.12550 D63 0.01107 -0.00040 -0.01184 -0.06620 -0.07761 -0.06654 D64 3.13320 0.00071 0.01969 -0.02314 -0.00413 3.12907 D65 -3.12848 -0.00059 -0.01979 -0.03576 -0.05516 3.09955 D66 -0.00636 0.00052 0.01174 0.00731 0.01832 0.01196 D67 0.01177 -0.00117 -0.02566 0.05669 0.03065 0.04242 D68 -3.13597 -0.00111 -0.03447 0.09776 0.06320 -3.07277 D69 -3.07572 -0.00083 -0.05378 -0.08703 -0.14323 3.06424 D70 0.05973 -0.00076 -0.06259 -0.04595 -0.11068 -0.05095 D71 2.25764 -0.00216 -0.25996 -0.04002 -0.29976 1.95788 D72 -0.93682 -0.00234 -0.23233 0.10092 -0.13162 -1.06845 D73 -0.01922 0.00117 0.03110 0.02990 0.06082 0.04159 D74 3.12841 0.00110 0.04024 -0.01062 0.02853 -3.12624 D75 3.14111 0.00018 0.00021 -0.01167 -0.01170 3.12941 D76 0.00557 0.00011 0.00935 -0.05219 -0.04399 -0.03843 D77 1.99073 0.00349 -0.03978 0.21580 0.17501 2.16575 D78 -0.15071 0.00071 -0.05115 0.08786 0.03859 -0.11212 D79 -2.19175 0.00139 -0.05280 0.11239 0.05871 -2.13304 D80 3.07269 -0.00284 -0.02664 -0.03499 -0.06649 3.00620 D81 0.94955 -0.00347 -0.02671 -0.03957 -0.07105 0.87850 D82 -1.06465 -0.00300 -0.04500 -0.04773 -0.09776 -1.16241 D83 -1.12203 0.00534 0.02646 0.02372 0.05299 -1.06904 D84 3.03802 0.00471 0.02639 0.01914 0.04843 3.08645 D85 1.02382 0.00518 0.00809 0.01098 0.02172 1.04554 D86 1.00394 -0.00148 -0.01447 0.00516 -0.00718 0.99676 D87 -1.11920 -0.00211 -0.01454 0.00058 -0.01174 -1.13094 D88 -3.13340 -0.00164 -0.03283 -0.00758 -0.03845 3.11134 D89 1.05611 -0.00009 -0.01820 0.00676 -0.01142 1.04469 D90 -1.07874 0.00065 0.00507 0.02031 0.02527 -1.05347 D91 -3.11109 0.00015 -0.01125 0.00189 -0.00947 -3.12056 D92 1.03725 0.00089 0.01202 0.01543 0.02722 1.06446 D93 -1.08971 -0.00133 -0.01328 -0.03568 -0.04868 -1.13839 D94 3.05863 -0.00060 0.00999 -0.02213 -0.01200 3.04664 Item Value Threshold Converged? Maximum Force 0.078731 0.000450 NO RMS Force 0.009195 0.000300 NO Maximum Displacement 1.643207 0.001800 NO RMS Displacement 0.360385 0.001200 NO Predicted change in Energy=-6.278994D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 6.996915 -5.486955 2.399648 2 6 0 6.783352 -6.057588 3.812274 3 8 0 6.706587 -6.508418 1.474979 4 7 0 5.511654 -2.068370 1.858621 5 6 0 3.884833 -3.817780 1.775082 6 6 0 4.839934 -4.713717 1.982202 7 7 0 6.141435 -4.334305 2.134754 8 6 0 6.507585 -2.966147 2.118851 9 1 0 7.990840 -5.121739 2.285402 10 1 0 7.427182 -6.911706 4.008850 11 1 0 6.987946 -5.308589 4.573827 12 1 0 5.750711 -6.379066 3.904623 13 1 0 6.982890 -6.249057 0.593531 14 6 0 4.282680 -2.445664 1.700501 15 8 0 7.634023 -2.580201 2.318260 16 7 0 3.340636 -1.537724 1.474612 17 1 0 4.632523 -5.768599 2.021074 18 8 0 2.588233 -4.213503 1.588783 19 1 0 3.578392 -0.575242 1.501497 20 6 0 2.021830 -1.900842 1.357858 21 6 0 1.678970 -3.243622 1.411307 22 6 0 0.360638 -3.624342 1.184383 23 6 0 1.046469 -0.929253 1.171625 24 6 0 -0.594864 -2.672014 0.899827 25 1 0 0.128335 -4.671391 1.217383 26 6 0 -0.254495 -1.312478 0.917843 27 8 0 1.513386 0.379825 1.127651 28 1 0 -1.610069 -2.964780 0.713140 29 1 0 -1.000667 -0.578595 0.710790 30 6 0 1.392399 1.007450 -0.145117 31 6 0 0.609359 2.336889 -0.184889 32 1 0 1.049376 0.245781 -0.843765 33 1 0 2.393009 1.304967 -0.418889 34 7 0 0.666620 3.022799 -1.465507 35 1 0 1.005146 2.987490 0.587582 36 1 0 -0.440564 2.217445 0.039840 37 1 0 0.288937 2.454951 -2.202362 38 1 0 1.611835 3.253089 -1.709070 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.538422 0.000000 3 O 1.408080 2.381614 0.000000 4 N 3.766356 4.620372 4.614009 0.000000 5 C 3.586264 4.191456 3.910485 2.390389 0.000000 6 C 2.329104 2.988650 2.638678 2.732094 1.325828 7 N 1.459664 2.489144 2.341254 2.367981 2.342736 8 C 2.583170 3.535638 3.605809 1.365871 2.778899 9 H 1.065046 2.159902 2.056446 3.956207 4.338206 10 H 2.191934 1.087509 2.665033 5.634770 5.206759 11 H 2.181502 1.087576 3.334908 4.477813 4.436756 12 H 2.147984 1.085460 2.614116 4.777591 3.817936 13 H 1.960371 3.230601 0.959460 4.609027 4.111585 14 C 4.135860 4.874315 4.736260 1.295272 1.430576 15 O 2.976870 3.879168 4.123366 2.231074 3.985357 16 N 5.460815 6.143788 6.003118 2.267679 2.363278 17 H 2.411015 2.813890 2.268765 3.806699 2.103628 18 O 4.660006 5.093484 4.715976 3.636041 1.368384 19 H 6.051273 6.757780 6.707376 2.468698 3.268456 20 C 6.220692 6.780471 6.571942 3.529547 2.705458 21 C 5.855758 6.303789 5.994988 4.033704 2.308207 22 C 6.999027 7.353758 6.976634 5.422971 3.578588 23 C 7.595294 8.135396 7.953367 4.659123 4.094393 24 C 8.234589 8.624530 8.268009 6.210735 4.706010 25 H 7.017143 7.276280 6.834795 6.013903 3.892423 26 C 8.497350 8.968004 8.704301 5.891087 4.913800 27 O 8.130571 8.741855 8.633532 4.744905 4.864444 28 H 9.126108 9.466763 9.072185 7.268742 5.661208 29 H 9.534440 10.011469 9.754412 6.778441 5.957612 30 C 8.947834 9.728211 9.346314 5.517599 5.760402 31 C 10.425605 11.160768 10.870640 6.900343 7.242248 32 H 8.874526 9.710285 9.110424 5.707023 5.604525 33 H 8.675847 9.559554 9.123743 5.127612 5.769019 34 N 11.288401 12.154128 11.660694 7.774586 8.225073 35 H 10.535706 11.207129 11.111534 6.890999 7.484280 36 H 10.965518 11.614319 11.370228 7.556790 7.625225 37 H 11.368788 12.280741 11.621147 8.014286 8.252132 38 H 11.057532 11.996605 11.462185 7.500328 8.203841 6 7 8 9 10 6 C 0.000000 7 N 1.364232 0.000000 8 C 2.419448 1.416394 0.000000 9 H 3.191649 2.015701 2.621900 0.000000 10 H 3.953772 3.436332 4.470479 2.547933 0.000000 11 H 3.418238 2.759509 3.427052 2.505513 1.755594 12 H 2.701593 2.732426 3.925539 3.036598 1.762136 13 H 2.979587 2.598017 3.651029 2.269193 3.507265 14 C 2.352435 2.685239 2.322955 4.610200 5.929747 15 O 3.531538 2.310492 1.207304 2.566673 4.654333 16 N 3.548587 4.012620 3.533412 5.926799 7.211234 17 H 1.075782 2.084931 3.373300 3.430247 3.614978 18 O 2.339903 3.596932 4.147069 5.522530 6.045862 19 H 4.353107 4.593556 3.831152 6.383952 7.826288 20 C 4.030357 4.847313 4.672898 6.845699 7.832901 21 C 3.532533 4.650435 4.888060 6.643122 7.296849 22 C 4.678391 5.901260 6.252312 7.853307 8.289778 23 C 5.419370 6.203279 5.905079 8.187901 9.195275 24 C 5.905684 7.047409 7.212303 9.035225 9.591362 25 H 4.773458 6.092009 6.664483 7.947482 8.129235 26 C 6.217273 7.177759 7.064189 9.185110 9.995691 27 O 6.143317 6.682523 6.092621 8.577005 9.820423 28 H 6.802340 7.998899 8.238466 9.965036 10.397684 29 H 7.268310 8.194061 8.003554 10.196409 11.046000 30 C 7.010188 7.502366 6.861498 9.328120 10.788284 31 C 8.503240 8.971590 8.259448 10.780526 12.231380 32 H 6.852082 7.468455 6.991825 9.315894 10.744947 33 H 6.926560 7.236931 6.450758 8.941558 10.604786 34 N 9.442294 9.852028 9.101207 11.577868 13.204854 35 H 8.715454 9.076556 8.250298 10.837071 12.285833 36 H 8.927342 9.520336 8.914521 11.401524 12.688414 37 H 9.466358 9.957725 9.313043 11.698956 13.314201 38 H 9.355004 9.636430 8.792056 11.259896 13.032111 11 12 13 14 15 11 H 0.000000 12 H 1.767627 0.000000 13 H 4.089898 3.535322 0.000000 14 C 4.875532 4.741827 4.793988 0.000000 15 O 3.598486 4.527117 4.105991 3.410459 0.000000 16 N 6.093228 5.928912 6.019882 1.327715 4.497963 17 H 3.503738 2.273933 2.791585 3.356644 4.388987 18 O 5.428368 4.478174 4.944392 2.451303 5.353486 19 H 6.593091 6.646680 6.678862 2.008508 4.597294 20 C 6.827701 6.359642 6.641030 2.350676 5.734162 21 C 6.515431 5.711979 6.150850 2.738553 6.060144 22 C 7.631922 6.636347 7.147899 4.127720 7.434920 23 C 8.127405 7.700625 7.992221 3.612792 6.887399 24 C 8.828863 7.939606 8.385190 4.948004 8.350746 25 H 7.663290 6.461309 7.061385 4.737705 7.868950 26 C 9.043676 8.405573 8.766683 4.741584 8.111536 27 O 8.614232 8.446840 8.610623 3.997566 6.902282 28 H 9.712065 8.719173 9.199985 5.997403 9.390290 29 H 10.055537 9.456591 9.793113 5.690274 9.008233 30 C 9.668037 9.484508 9.189999 4.866623 7.609030 31 C 11.035628 10.914462 10.721301 6.318290 8.932493 32 H 9.770770 9.409481 8.913772 4.916443 7.832123 33 H 9.475220 9.434579 8.896926 4.704243 7.074938 34 N 12.076620 11.961661 11.406236 7.280356 9.708512 35 H 10.977658 11.011608 11.002148 6.442047 8.828162 36 H 11.505694 11.276898 11.273682 6.841886 9.664759 37 H 12.290892 12.048489 11.330745 7.429559 9.986945 38 H 11.902928 11.892108 11.155311 7.157818 9.301258 16 17 18 19 20 16 N 0.000000 17 H 4.457341 0.000000 18 O 2.781894 2.604673 0.000000 19 H 0.991778 5.324670 3.771601 0.000000 20 C 1.372856 4.713291 2.392183 2.049569 0.000000 21 C 2.382273 3.933293 1.341240 3.276613 1.386891 22 C 3.649465 4.852514 2.339408 4.444267 2.400021 23 C 2.392747 6.082813 3.652034 2.577745 1.389243 24 C 4.135837 6.178317 3.603187 4.708983 2.766150 25 H 4.494988 4.705050 2.529565 5.363027 3.358720 26 C 3.644954 6.705004 4.116699 3.946541 2.391953 27 O 2.671370 6.952003 4.739895 2.305680 2.347968 28 H 5.208244 6.967212 4.466744 5.766413 3.839051 29 H 4.511126 7.770830 5.183013 4.646827 3.361922 30 C 3.591248 7.817009 5.629812 3.161458 3.333659 31 C 5.022594 9.314025 7.068910 4.487712 4.725834 32 H 3.715594 7.564325 5.307597 3.545455 3.225027 33 H 3.544607 7.810517 5.875574 2.937380 3.683995 34 N 6.049218 10.255404 8.086121 5.497947 5.835257 35 H 5.169033 9.585502 7.440623 4.488863 5.052006 36 H 5.518817 9.666354 7.275296 5.107597 4.976027 37 H 6.226914 10.214251 8.007985 5.806992 5.886511 38 H 6.006370 10.219069 8.220656 5.369469 6.011418 21 22 23 24 25 21 C 0.000000 22 C 1.390842 0.000000 23 C 2.411184 2.781012 0.000000 24 C 2.399723 1.378725 2.409370 0.000000 25 H 2.116743 1.073018 3.853396 2.149736 0.000000 26 C 2.776889 2.407103 1.379773 1.401612 3.393904 27 O 3.638303 4.167181 1.390551 3.716228 5.238436 28 H 3.373866 2.130910 3.377984 1.072942 2.487736 29 H 3.843637 3.369571 2.127462 2.140751 4.275776 30 C 4.536099 4.928042 2.367340 4.310404 5.975241 31 C 5.902035 6.121523 3.563549 5.264587 7.163361 32 H 4.202103 4.423301 2.332919 3.775866 5.410659 33 H 4.954708 5.567683 3.055265 5.146142 6.597196 34 N 6.969143 7.162404 4.766285 6.294207 8.166286 35 H 6.321338 6.669923 3.960264 5.889611 7.734592 36 H 6.016361 6.006528 3.659770 4.966910 7.011870 37 H 6.889451 6.959381 4.838438 6.057264 7.906023 38 H 7.207532 7.565488 5.109797 6.839789 8.576846 26 27 28 29 30 26 C 0.000000 27 O 2.456280 0.000000 28 H 2.146995 4.595017 0.000000 29 H 1.066877 2.722647 2.462774 0.000000 30 C 3.037138 1.424250 5.052725 2.995810 0.000000 31 C 3.908982 2.523910 5.817217 3.448837 1.543419 32 H 2.689147 2.029718 4.450202 2.701650 1.088997 33 H 3.955647 2.005345 5.961280 4.042402 1.079207 34 N 5.032239 3.798262 6.766160 4.526163 2.516310 35 H 4.492826 2.711069 6.502663 4.093339 2.146478 36 H 3.642233 2.894495 5.355047 2.929459 2.204099 37 H 4.921840 4.110281 6.440486 4.399083 2.746842 38 H 5.588225 4.038851 7.410105 5.230936 2.745359 31 32 33 34 35 31 C 0.000000 32 H 2.236173 0.000000 33 H 2.073891 1.762880 0.000000 34 N 1.453868 2.871393 2.650806 0.000000 35 H 1.084730 3.093167 2.402088 2.081110 0.000000 36 H 1.080328 2.624527 3.012006 2.034827 1.727156 37 H 2.046169 2.702681 2.988370 1.004018 2.929222 38 H 2.041448 3.179468 2.463732 1.002890 2.390236 36 37 38 36 H 0.000000 37 H 2.369821 0.000000 38 H 2.888527 1.621857 0.000000 Stoichiometry C14H16N4O4 Framework group C1[X(C14H16N4O4)] Deg. of freedom 108 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.837542 -0.354553 0.295598 2 6 0 5.466686 0.328622 -0.930857 3 8 0 5.067186 0.471342 1.412670 4 7 0 1.371150 -1.709435 -0.282206 5 6 0 1.405521 0.657131 0.052673 6 6 0 2.720774 0.613623 0.214033 7 7 0 3.402244 -0.565513 0.134245 8 6 0 2.730441 -1.775788 -0.165900 9 1 0 5.243153 -1.329389 0.435237 10 1 0 6.537137 0.477876 -0.810301 11 1 0 5.315816 -0.263031 -1.830861 12 1 0 4.999023 1.298790 -1.066097 13 1 0 4.837803 0.009626 2.221845 14 6 0 0.736522 -0.584191 -0.188381 15 8 0 3.300309 -2.829697 -0.314594 16 7 0 -0.583040 -0.560132 -0.333309 17 1 0 3.297588 1.495737 0.429596 18 8 0 0.728993 1.840811 0.169661 19 1 0 -1.058682 -1.393709 -0.583383 20 6 0 -1.277390 0.623544 -0.294263 21 6 0 -0.596200 1.803195 -0.033743 22 6 0 -1.309021 2.988146 0.115323 23 6 0 -2.651561 0.631198 -0.498204 24 6 0 -2.683941 2.985490 0.012999 25 1 0 -0.756196 3.882086 0.331242 26 6 0 -3.358235 1.802879 -0.320582 27 8 0 -3.222279 -0.612985 -0.742991 28 1 0 -3.236457 3.896550 0.139093 29 1 0 -4.421137 1.809049 -0.412385 30 6 0 -4.080605 -1.082816 0.291911 31 6 0 -5.522318 -1.446352 -0.122150 32 1 0 -3.998819 -0.377318 1.117440 33 1 0 -3.669270 -2.030887 0.602802 34 7 0 -6.299547 -2.084806 0.927625 35 1 0 -5.472756 -2.105662 -0.982088 36 1 0 -6.100747 -0.590930 -0.439611 37 1 0 -6.382355 -1.492298 1.733931 38 1 0 -5.872712 -2.943823 1.220354 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5913008 0.1354013 0.1149601 Standard basis: 6-31G(d) (6D, 7F) There are 362 symmetry adapted cartesian basis functions of A symmetry. There are 362 symmetry adapted basis functions of A symmetry. 362 basis functions, 680 primitive gaussians, 362 cartesian basis functions 80 alpha electrons 80 beta electrons nuclear repulsion energy 1793.5912058285 Hartrees. NAtoms= 38 NActive= 38 NUniq= 38 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 362 RedAO= T EigKep= 3.18D-04 NBF= 362 NBsUse= 362 1.00D-06 EigRej= -1.00D+00 NBFU= 362 Lowest energy guess from the checkpoint file: "gau.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999984 -0.004232 0.000100 0.003653 Ang= -0.64 deg. B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999682 -0.024411 -0.001494 0.006134 Ang= -2.89 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1056.68443230 A.U. after 14 cycles NFock= 14 Conv=0.88D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.013276376 -0.000410979 0.004913660 2 6 -0.000933420 0.002325232 -0.005905859 3 8 0.008916717 0.008589625 -0.000260019 4 7 -0.014021839 -0.004577172 -0.002065100 5 6 -0.001460984 -0.008991368 -0.002131984 6 6 -0.011362283 0.006556893 -0.000934010 7 7 -0.011178101 -0.003569228 0.000969683 8 6 0.015924190 0.006444438 0.002656984 9 1 0.012410853 0.000222008 -0.000659309 10 1 -0.001267516 0.002180102 -0.005650833 11 1 -0.001234022 0.000686639 -0.004893459 12 1 0.001759699 -0.001251210 0.003384413 13 1 -0.002142294 -0.001222877 0.011599251 14 6 0.026708189 -0.001246093 0.006841532 15 8 -0.010817349 -0.025698370 -0.001391489 16 7 0.005909291 0.010314678 0.001038592 17 1 -0.000451942 0.006498801 -0.001250026 18 8 0.008817350 -0.002643051 0.003544040 19 1 0.002774944 0.003688007 0.000260823 20 6 -0.014275790 -0.006669046 0.003362767 21 6 -0.027375708 0.010319757 -0.009553797 22 6 0.006606456 -0.001465245 0.000157874 23 6 0.010272170 0.010100207 -0.007248640 24 6 0.005845390 0.014006759 0.008649695 25 1 -0.001163247 -0.000670884 -0.000990936 26 6 -0.003821304 -0.009015153 -0.000516342 27 8 -0.023818955 -0.015354969 -0.000287907 28 1 -0.000451021 0.000001740 -0.000836616 29 1 -0.003381487 0.005477382 0.000441117 30 6 0.010193531 0.005502983 -0.005885341 31 6 -0.010259097 -0.006857366 0.006022780 32 1 -0.002483519 0.011556131 -0.002679095 33 1 0.006813839 -0.005764580 -0.004844125 34 7 0.006831671 -0.004639827 0.002176615 35 1 0.001451043 -0.000171403 -0.001723909 36 1 -0.002463381 -0.006032743 0.003918557 37 1 0.000966470 0.001421116 0.001435567 38 1 -0.001114918 0.000359063 -0.001665156 ------------------------------------------------------------------- Cartesian Forces: Max 0.027375708 RMS 0.007866605 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.046090509 RMS 0.007796666 Search for a local minimum. Step number 33 out of a maximum of 211 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Iteration 1 RMS(Cart)= 0.27766200 RMS(Int)= 0.02260365 Iteration 2 RMS(Cart)= 0.10732513 RMS(Int)= 0.00335380 Iteration 3 RMS(Cart)= 0.00803541 RMS(Int)= 0.00001632 Iteration 4 RMS(Cart)= 0.00003813 RMS(Int)= 0.00000000 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Update second derivatives using D2CorX and points 24 25 26 27 28 29 32 31 ITU= 0 0 1 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -1 ITU= 0 1 1 1 1 0 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.94569. Iteration 1 RMS(Cart)= 0.17935269 RMS(Int)= 0.01618838 Iteration 2 RMS(Cart)= 0.07136087 RMS(Int)= 0.00237543 Iteration 3 RMS(Cart)= 0.00325829 RMS(Int)= 0.00129932 Iteration 4 RMS(Cart)= 0.00000842 RMS(Int)= 0.00129932 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00129932 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89932 -0.00864 -0.03225 0.00000 -0.02438 2.87494 R2 2.60450 0.01066 0.02668 0.00000 0.08306 2.68756 R3 2.79708 -0.00126 -0.01879 0.00000 -0.05750 2.73958 R4 2.04208 -0.00392 -0.00899 0.00000 -0.03843 2.00365 R5 2.04913 -0.00128 -0.00172 0.00000 0.00425 2.05337 R6 2.02998 0.00620 0.01657 0.00000 0.04182 2.07180 R7 2.07508 -0.00945 -0.02471 0.00000 -0.04857 2.02651 R8 1.79755 -0.00235 -0.00424 0.00000 0.01133 1.80887 R9 2.57922 -0.00684 0.00946 0.00000 0.01153 2.59075 R10 2.48799 -0.03080 -0.05644 0.00000 -0.09664 2.39135 R11 2.53299 -0.01103 -0.02043 0.00000 -0.04814 2.48485 R12 2.70889 -0.00081 0.01197 0.00000 0.00651 2.71539 R13 2.63522 -0.01755 -0.04687 0.00000 -0.09667 2.53855 R14 2.56358 0.00079 0.02062 0.00000 0.03497 2.59855 R15 2.02532 -0.00053 -0.00134 0.00000 0.00628 2.03160 R16 2.64696 -0.00355 -0.00414 0.00000 0.02562 2.67257 R17 2.33939 -0.05602 -0.06937 0.00000 -0.12729 2.21210 R18 2.56307 -0.01743 -0.01600 0.00000 -0.06947 2.49360 R19 1.87672 0.00260 0.00505 0.00000 0.00251 1.87924 R20 2.66495 -0.00866 -0.02274 0.00000 -0.09290 2.57205 R21 2.59709 -0.01348 -0.02552 0.00000 -0.08860 2.50848 R22 2.58095 0.00398 0.03927 0.00000 0.07878 2.65973 R23 2.68247 -0.01484 -0.05950 0.00000 -0.11665 2.56582 R24 2.67383 -0.02021 -0.06468 0.00000 -0.11056 2.56328 R25 2.58208 0.00251 0.03375 0.00000 0.05697 2.63906 R26 2.01824 0.00403 0.01010 0.00000 0.01957 2.03781 R27 2.57153 0.01482 0.04509 0.00000 0.08131 2.65284 R28 2.53794 0.02655 0.02900 0.00000 0.11882 2.65676 R29 2.68726 -0.01969 -0.06961 0.00000 -0.10790 2.57936 R30 2.02389 0.00249 0.00600 0.00000 0.00968 2.03357 R31 2.04022 -0.00639 -0.01125 0.00000 -0.03536 2.00486 R32 2.65461 0.03161 0.02553 0.00000 0.06237 2.71698 R33 2.89186 -0.00001 -0.00890 0.00000 0.01588 2.90774 R34 2.04674 -0.00316 0.00310 0.00000 0.01426 2.06101 R35 2.05359 -0.00072 -0.00421 0.00000 -0.01839 2.03520 R36 2.73409 0.00266 0.00546 0.00000 0.01879 2.75287 R37 2.05216 -0.00199 -0.00414 0.00000 -0.00645 2.04571 R38 2.07684 -0.01135 -0.02722 0.00000 -0.06254 2.01431 R39 1.89491 -0.00184 -0.00200 0.00000 0.00041 1.89532 R40 1.89633 -0.00272 -0.00358 0.00000 -0.00473 1.89160 A1 1.82869 0.00930 0.05506 0.00000 0.10708 1.93577 A2 1.96367 -0.00716 -0.00869 0.00000 -0.01532 1.94835 A3 1.95667 -0.00213 -0.03307 0.00000 -0.05492 1.90175 A4 1.89693 0.00154 0.01987 0.00000 0.03184 1.92877 A5 2.00839 -0.00657 -0.06148 0.00000 -0.11836 1.89003 A6 1.81273 0.00429 0.02588 0.00000 0.04363 1.85637 A7 1.89045 0.00209 0.02141 0.00000 0.08575 1.97620 A8 1.94172 -0.00102 -0.02346 0.00000 -0.02414 1.91758 A9 1.90215 0.00248 0.03479 0.00000 0.02825 1.93040 A10 1.92166 -0.00118 -0.01981 0.00000 -0.06208 1.85958 A11 1.89660 -0.00165 -0.00603 0.00000 -0.01288 1.88372 A12 1.91055 -0.00070 -0.00679 0.00000 -0.01721 1.89334 A13 1.92993 -0.00086 -0.01781 0.00000 -0.02170 1.90823 A14 2.10158 0.00044 0.00648 0.00000 0.02760 2.12918 A15 2.05510 -0.00351 -0.02071 0.00000 -0.03100 2.02409 A16 2.11075 -0.00099 0.00885 0.00000 0.00283 2.11358 A17 2.11663 0.00450 0.01245 0.00000 0.02868 2.14531 A18 2.10550 -0.00241 0.00047 0.00000 0.00882 2.11432 A19 2.05490 0.01163 0.08046 0.00000 0.15416 2.20906 A20 2.12271 -0.00923 -0.08117 0.00000 -0.16336 1.95935 A21 2.07800 0.00336 -0.00013 0.00000 -0.13993 1.93807 A22 2.09376 -0.00189 -0.01042 0.00000 0.12534 2.21910 A23 2.11135 -0.00147 0.00884 0.00000 0.00755 2.11890 A24 2.06785 -0.00105 -0.02080 0.00000 -0.05244 2.01541 A25 2.15998 -0.00501 -0.01476 0.00000 -0.07913 2.08085 A26 2.05472 0.00618 0.03615 0.00000 0.13159 2.18632 A27 2.12390 0.00809 0.02643 0.00000 0.03900 2.16290 A28 2.10966 -0.00825 -0.01747 0.00000 -0.04012 2.06954 A29 2.04737 0.00034 -0.00686 0.00000 0.00157 2.04893 A30 2.07498 -0.00002 -0.01501 0.00000 -0.00825 2.06673 A31 2.11260 -0.00095 0.00669 0.00000 0.00680 2.11940 A32 2.08721 0.00089 -0.00437 0.00000 -0.00949 2.07772 A33 2.06651 -0.00399 0.00484 0.00000 -0.02533 2.04119 A34 2.10076 -0.00255 -0.01335 0.00000 -0.03130 2.06946 A35 2.07856 0.00339 0.03249 0.00000 0.04934 2.12790 A36 2.10376 -0.00084 -0.01906 0.00000 -0.01845 2.08531 A37 2.10691 0.00263 0.00266 0.00000 0.03275 2.13965 A38 2.07099 -0.00465 -0.00623 0.00000 -0.02047 2.05052 A39 2.10526 0.00201 0.00341 0.00000 -0.01567 2.08959 A40 2.06832 0.00177 0.01347 0.00000 0.04080 2.10912 A41 2.07612 -0.00092 -0.00030 0.00000 -0.01910 2.05702 A42 2.13874 -0.00086 -0.01318 0.00000 -0.02181 2.11693 A43 2.08133 -0.00285 0.01536 0.00000 0.01867 2.10000 A44 2.03814 -0.00924 0.00468 0.00000 -0.02311 2.01503 A45 2.16253 0.01209 -0.01915 0.00000 -0.00301 2.15951 A46 2.11529 -0.00025 -0.01032 0.00000 -0.03286 2.08243 A47 2.11740 -0.00323 -0.02933 0.00000 -0.04921 2.06819 A48 2.05034 0.00350 0.03972 0.00000 0.07905 2.12939 A49 2.09226 0.00018 -0.00283 0.00000 0.00091 2.09316 A50 2.10971 0.00073 -0.02497 0.00000 -0.03579 2.07393 A51 2.08120 -0.00091 0.02772 0.00000 0.03477 2.11597 A52 1.91224 0.07873 0.15868 0.00000 0.24473 2.15697 A53 1.84608 0.02203 0.08855 0.00000 0.27502 2.12110 A54 1.90338 -0.00163 0.01720 0.00000 -0.02284 1.88054 A55 1.90272 -0.00846 -0.03767 0.00000 -0.08950 1.81323 A56 1.98516 -0.00782 -0.04555 0.00000 -0.02616 1.95899 A57 1.95120 -0.00851 -0.03470 0.00000 -0.18450 1.76670 A58 1.87392 0.00417 0.01135 0.00000 0.03134 1.90526 A59 1.99318 0.00653 -0.00064 0.00000 -0.00141 1.99178 A60 1.88977 -0.00236 0.00817 0.00000 0.00750 1.89726 A61 1.90908 -0.00068 0.00684 0.00000 0.07164 1.98072 A62 1.90274 -0.00155 -0.00428 0.00000 -0.00000 1.90273 A63 1.90914 -0.00328 -0.01772 0.00000 -0.07868 1.83046 A64 1.85482 0.00100 0.00837 0.00000 -0.00012 1.85470 A65 1.95227 0.00129 0.00047 0.00000 -0.00768 1.94459 A66 1.94888 0.00086 0.00108 0.00000 -0.00951 1.93938 A67 1.90045 -0.00177 -0.01886 0.00000 -0.03753 1.86292 D1 1.07193 -0.00183 -0.02885 0.00000 -0.05605 1.01587 D2 -3.09688 -0.00255 -0.05418 0.00000 -0.09371 3.09259 D3 -0.98864 -0.00243 -0.05512 0.00000 -0.11224 -1.10088 D4 -3.15347 0.00197 0.02559 0.00000 0.04535 -3.10812 D5 -1.03909 0.00125 0.00027 0.00000 0.00769 -1.03140 D6 1.06916 0.00137 -0.00067 0.00000 -0.01084 1.05832 D7 -1.11783 0.00125 0.03092 0.00000 0.05479 -1.06304 D8 0.99654 0.00053 0.00560 0.00000 0.01714 1.01368 D9 3.10479 0.00065 0.00466 0.00000 -0.00140 3.10339 D10 -2.93699 -0.00051 0.04217 0.00000 0.02362 -2.91338 D11 1.24349 0.00200 0.00892 0.00000 -0.04405 1.19944 D12 -0.78008 -0.00048 0.00078 0.00000 -0.04735 -0.82743 D13 -1.31557 -0.00379 0.01141 0.00000 0.07288 -1.24269 D14 1.81332 -0.00423 -0.03793 0.00000 -0.04214 1.77118 D15 0.70149 0.00445 0.08734 0.00000 0.21896 0.92046 D16 -2.45281 0.00401 0.03800 0.00000 0.10395 -2.34886 D17 2.84775 -0.00006 0.03988 0.00000 0.12043 2.96818 D18 -0.30655 -0.00050 -0.00947 0.00000 0.00542 -0.30113 D19 0.03614 -0.00145 -0.01701 0.00000 0.00563 0.04177 D20 -3.14452 0.00244 0.02317 0.00000 0.08018 -3.06434 D21 -0.00051 0.00007 -0.00246 0.00000 -0.01246 -0.01297 D22 3.06694 0.00299 0.07695 0.00000 0.12810 -3.08814 D23 0.03114 -0.00185 -0.03818 0.00000 -0.05335 -0.02221 D24 -3.09784 -0.00124 -0.02309 0.00000 -0.03106 -3.12890 D25 3.13289 -0.00167 -0.01321 0.00000 -0.03444 3.09846 D26 0.00392 -0.00106 0.00188 0.00000 -0.01215 -0.00823 D27 -0.03400 0.00150 0.03039 0.00000 0.03544 0.00144 D28 3.17920 -0.00095 -0.04637 0.00000 -0.10186 3.07734 D29 -3.13562 0.00145 0.00537 0.00000 0.01680 -3.11882 D30 0.07758 -0.00100 -0.07139 0.00000 -0.12050 -0.04292 D31 2.99634 0.00054 0.05355 0.00000 0.17703 -3.10981 D32 -0.18650 0.00054 0.07915 0.00000 0.19588 0.00938 D33 3.13291 -0.00015 -0.03054 0.00000 -0.05604 3.07687 D34 0.00416 0.00029 0.02006 0.00000 0.05036 0.05452 D35 -0.02179 -0.00063 -0.04362 0.00000 -0.07322 -0.09501 D36 -3.15055 -0.00019 0.00698 0.00000 0.03319 -3.11736 D37 -3.16749 0.00176 0.05962 0.00000 0.10346 -3.06403 D38 0.01080 -0.00166 0.02178 0.00000 0.02884 0.03964 D39 -0.03885 0.00135 0.00895 0.00000 -0.02332 -0.06217 D40 3.13944 -0.00207 -0.02889 0.00000 -0.09794 3.04149 D41 -0.01347 -0.00215 -0.11557 0.00000 -0.18589 -0.19937 D42 -3.01566 -0.00160 -0.03515 0.00000 -0.11324 -3.12890 D43 3.05713 0.00099 -0.03972 0.00000 -0.05284 3.00429 D44 0.05495 0.00153 0.04069 0.00000 0.01982 0.07476 D45 -0.07836 -0.00071 -0.01856 0.00000 0.00438 -0.07398 D46 3.04784 -0.00045 0.00180 0.00000 0.05446 3.10230 D47 -3.07958 -0.00009 0.06373 0.00000 0.07737 -3.00221 D48 0.04662 0.00017 0.08409 0.00000 0.12745 0.17407 D49 0.16330 -0.00006 -0.05583 0.00000 -0.17087 -0.00757 D50 3.29708 -0.00078 -0.06794 0.00000 -0.25224 3.04484 D51 -0.03487 -0.00020 0.02576 0.00000 0.07353 0.03866 D52 -3.16850 0.00056 0.03822 0.00000 0.15667 -3.01182 D53 3.12234 -0.00050 0.00529 0.00000 0.02409 -3.13675 D54 -0.01129 0.00026 0.01775 0.00000 0.10723 0.09594 D55 3.16016 0.00025 -0.01872 0.00000 -0.15472 3.00544 D56 -0.03172 0.00056 0.00708 0.00000 0.03123 -0.00049 D57 0.00315 0.00049 0.00165 0.00000 -0.10431 -0.10116 D58 -3.18873 0.00081 0.02745 0.00000 0.08164 -3.10708 D59 -3.12973 0.00045 -0.00044 0.00000 0.06876 -3.06096 D60 0.00991 0.00063 0.00728 0.00000 0.05474 0.06464 D61 0.00406 -0.00026 -0.01254 0.00000 -0.00995 -0.00588 D62 3.14369 -0.00008 -0.00483 0.00000 -0.02397 3.11973 D63 0.01107 -0.00040 -0.01184 0.00000 -0.08959 -0.07852 D64 3.13320 0.00071 0.01969 0.00000 0.01371 -3.13627 D65 3.15470 -0.00059 -0.01979 0.00000 -0.07509 3.07961 D66 -0.00636 0.00052 0.01174 0.00000 0.02821 0.02185 D67 0.01177 -0.00117 -0.02566 0.00000 0.00496 0.01674 D68 -3.13597 -0.00111 -0.03447 0.00000 0.02781 -3.10816 D69 3.20746 -0.00083 -0.05378 0.00000 -0.19651 3.01096 D70 0.05973 -0.00076 -0.06259 0.00000 -0.17367 -0.11394 D71 2.25764 -0.00216 -0.25996 0.00000 -0.55869 1.69894 D72 -0.93682 -0.00234 -0.23233 0.00000 -0.36498 -1.30181 D73 -0.01922 0.00117 0.03110 0.00000 0.09239 0.07316 D74 -3.15477 0.00110 0.04024 0.00000 0.06924 -3.08553 D75 3.14111 0.00018 0.00021 0.00000 -0.01325 3.12787 D76 0.00557 0.00011 0.00935 0.00000 -0.03640 -0.03083 D77 1.99073 0.00349 -0.03978 0.00000 0.13827 2.12901 D78 -0.15071 0.00071 -0.05115 0.00000 -0.01540 -0.16611 D79 -2.19175 0.00139 -0.05280 0.00000 0.00570 -2.18605 D80 3.07269 -0.00284 -0.02664 0.00000 -0.09502 2.97767 D81 0.94955 -0.00347 -0.02671 0.00000 -0.09958 0.84997 D82 -1.06465 -0.00300 -0.04500 0.00000 -0.14498 -1.20962 D83 -1.12203 0.00534 0.02646 0.00000 0.07824 -1.04379 D84 3.03802 0.00471 0.02639 0.00000 0.07368 3.11170 D85 1.02382 0.00518 0.00809 0.00000 0.02828 1.05211 D86 1.00394 -0.00148 -0.01447 0.00000 -0.01830 0.98564 D87 -1.11920 -0.00211 -0.01454 0.00000 -0.02286 -1.14206 D88 3.14979 -0.00164 -0.03283 0.00000 -0.06825 3.08153 D89 1.05611 -0.00009 -0.01820 0.00000 -0.02948 1.02663 D90 -1.07874 0.00065 0.00507 0.00000 0.03037 -1.04836 D91 -3.11109 0.00015 -0.01125 0.00000 -0.02077 -3.13186 D92 1.03725 0.00089 0.01202 0.00000 0.03908 1.07633 D93 -1.08971 -0.00133 -0.01328 0.00000 -0.06189 -1.15160 D94 3.05863 -0.00060 0.00999 0.00000 -0.00204 3.05659 Item Value Threshold Converged? Maximum Force 0.046091 0.000450 NO RMS Force 0.007797 0.000300 NO Maximum Displacement 1.563622 0.001800 NO RMS Displacement 0.242640 0.001200 NO Predicted change in Energy=-2.042678D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 6.952811 -5.385143 2.259843 2 6 0 6.819575 -5.917990 3.678589 3 8 0 6.727335 -6.416560 1.306961 4 7 0 5.337423 -2.033553 1.851240 5 6 0 3.765759 -3.829311 1.820962 6 6 0 4.750653 -4.689646 1.958206 7 7 0 6.058385 -4.269327 2.021825 8 6 0 6.392260 -2.895106 2.008046 9 1 0 7.936463 -5.014105 2.122120 10 1 0 7.502802 -6.734572 3.895596 11 1 0 7.045439 -5.122310 4.398211 12 1 0 5.821369 -6.266001 3.858812 13 1 0 7.012159 -6.117884 0.443289 14 6 0 4.142871 -2.443612 1.772177 15 8 0 7.469005 -2.459668 2.153999 16 7 0 3.185227 -1.560847 1.560347 17 1 0 4.664329 -5.760318 2.002872 18 8 0 2.492827 -4.243807 1.709568 19 1 0 3.405955 -0.594594 1.641368 20 6 0 1.879313 -1.935843 1.479869 21 6 0 1.568020 -3.307255 1.537298 22 6 0 0.295792 -3.718303 1.308454 23 6 0 0.881902 -1.030938 1.307043 24 6 0 -0.713915 -2.796821 1.022707 25 1 0 0.095084 -4.777363 1.339710 26 6 0 -0.432044 -1.461979 1.065256 27 8 0 1.292089 0.310871 1.218531 28 1 0 -1.710976 -3.164040 0.852274 29 1 0 -1.187319 -0.734759 0.903176 30 6 0 1.482977 1.003698 -0.026745 31 6 0 0.708492 2.291333 -0.358109 32 1 0 1.422818 0.267651 -0.829309 33 1 0 2.491538 1.376103 0.036543 34 7 0 1.176329 2.975879 -1.555886 35 1 0 0.780593 2.966528 0.484985 36 1 0 -0.332140 2.130462 -0.523648 37 1 0 1.116370 2.383711 -2.363149 38 1 0 2.136432 3.244421 -1.466033 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521354 0.000000 3 O 1.422197 2.425222 0.000000 4 N 3.742939 4.541457 4.630210 0.000000 5 C 3.573588 4.139946 3.965978 2.386586 0.000000 6 C 2.328991 2.957868 2.704371 2.722237 1.314925 7 N 1.449723 2.458123 2.359901 2.355328 2.343095 8 C 2.564742 3.480106 3.606166 1.370964 2.793965 9 H 1.060287 2.118264 2.023204 3.963846 4.346171 10 H 2.190693 1.086599 2.720940 5.564875 5.168185 11 H 2.156451 1.096347 3.366319 4.352563 4.366962 12 H 2.147737 1.072384 2.712082 4.709370 3.783625 13 H 1.959669 3.247186 0.957215 4.633446 4.204124 14 C 4.097095 4.782307 4.762372 1.265447 1.436925 15 O 2.972552 3.834857 4.113945 2.194738 3.962431 16 N 5.413800 6.056412 6.015703 2.222615 2.356028 17 H 2.333225 2.734588 2.273970 3.790095 2.137593 18 O 4.636476 5.039909 4.776401 3.605139 1.343344 19 H 5.992667 6.643915 6.711086 2.417688 3.259617 20 C 6.184368 6.715508 6.603789 3.479366 2.694484 21 C 5.816843 6.243387 6.028213 3.991149 2.276634 22 C 6.928160 7.281202 6.974621 5.343317 3.509367 23 C 7.531459 8.047575 7.948208 4.599245 4.051128 24 C 8.185879 8.576065 8.279826 6.155302 4.665912 25 H 6.945823 7.210420 6.831895 5.939047 3.821553 26 C 8.447150 8.903455 8.709937 5.850745 4.878207 27 O 8.097697 8.683531 8.649165 4.718196 4.860358 28 H 9.054046 9.399074 9.054872 7.208042 5.601390 29 H 9.472504 9.933738 9.751290 6.719967 5.911985 30 C 8.715782 9.493079 9.183805 5.254377 5.655359 31 C 10.235892 11.001511 10.715704 6.709163 7.180356 32 H 8.489863 9.365271 8.796603 5.273047 5.412801 33 H 8.400028 9.230395 8.959996 4.797702 5.648374 34 N 10.855147 11.762094 11.279515 7.349668 8.026136 35 H 10.535503 11.207278 11.139198 6.901606 7.541849 36 H 10.830635 11.557829 11.235608 7.424490 7.603214 37 H 10.760632 11.745101 11.063336 7.422304 7.945294 38 H 10.561678 11.504293 11.049907 7.007686 7.968484 6 7 8 9 10 6 C 0.000000 7 N 1.375092 0.000000 8 C 2.432639 1.414265 0.000000 9 H 3.206482 2.022852 2.624449 0.000000 10 H 3.938213 3.416839 4.420141 2.508642 0.000000 11 H 3.377405 2.710916 3.331662 2.446676 1.749626 12 H 2.691399 2.723491 3.887696 3.009479 1.745890 13 H 3.073962 2.611249 3.635799 2.211593 3.541110 14 C 2.334240 2.657961 2.306346 4.595785 5.848964 15 O 3.521445 2.298300 1.170593 2.597053 4.616179 16 N 3.521113 3.975407 3.502248 5.900409 7.131779 17 H 1.075074 2.041275 3.345924 3.358260 3.548029 18 O 2.314816 3.579296 4.136866 5.513323 6.006870 19 H 4.321811 4.547944 3.787456 6.347338 7.717838 20 C 4.007098 4.817002 4.643904 6.824753 7.777349 21 C 3.495328 4.617762 4.864643 6.619095 7.247738 22 C 4.605591 5.832667 6.191446 7.792369 8.229956 23 C 5.364457 6.147687 5.859230 8.142285 9.114185 24 C 5.858281 7.002183 7.174837 8.997450 9.553734 25 H 4.697292 6.023649 6.606360 7.883872 8.076974 26 C 6.170538 7.135958 7.036606 9.152403 9.938453 27 O 6.124865 6.658910 6.075638 8.562684 9.766162 28 H 6.730766 7.934260 8.189662 9.904965 10.339450 29 H 7.212055 8.139090 7.958508 10.150962 10.975908 30 C 6.857981 7.275699 6.591063 9.081798 10.559539 31 C 8.392762 8.793617 8.050035 10.571875 12.071604 32 H 6.589350 7.085310 6.538270 8.890189 10.407789 33 H 6.752015 6.966679 6.111111 8.650526 10.285335 34 N 9.158871 9.440736 8.624153 11.093556 12.807645 35 H 8.749215 9.087055 8.256469 10.843302 12.285427 36 H 8.860489 9.395507 8.768316 11.243430 12.629523 37 H 9.050664 9.376270 8.649178 11.016306 12.771120 38 H 9.028234 9.165331 8.238635 10.710671 12.534963 11 12 13 14 15 11 H 0.000000 12 H 1.759923 0.000000 13 H 4.078442 3.620182 0.000000 14 C 4.743035 4.667125 4.847579 0.000000 15 O 3.507928 4.484335 4.064208 3.348016 0.000000 16 N 5.969818 5.862649 6.054735 1.319556 4.417132 17 H 3.437206 2.244765 2.841207 3.365364 4.333974 18 O 5.359743 4.448338 5.053710 2.442799 5.305000 19 H 6.430104 6.551040 6.704239 1.994749 4.499962 20 C 6.734920 6.320557 6.701497 2.338154 5.654511 21 C 6.440602 5.677550 6.223755 2.725968 5.993358 22 C 7.554837 6.597506 7.184433 4.079202 7.331718 23 C 8.017720 7.636474 8.012686 3.584120 6.793271 24 C 8.775506 7.923928 8.429555 4.926950 8.267628 25 H 7.601372 6.430572 7.102569 4.692334 7.772354 26 C 8.967684 8.365868 8.802298 4.732144 8.037868 27 O 8.528240 8.410750 8.639971 4.002582 6.834126 28 H 9.647968 8.683182 9.218760 5.969318 9.298531 29 H 9.962138 9.404899 9.819418 5.664474 8.914696 30 C 9.383453 9.314919 9.028272 4.711168 7.251419 31 C 10.850879 10.823673 10.540084 6.225173 8.636390 32 H 9.380433 9.165934 8.581101 4.638681 7.272880 33 H 9.054918 9.170565 8.761352 4.508830 6.631133 34 N 11.639519 11.675088 10.988636 7.017639 9.105284 35 H 10.954038 11.046797 11.016383 6.498569 8.772917 36 H 11.456704 11.294787 11.086428 6.798433 9.439118 37 H 11.713676 11.647632 10.719773 7.040148 9.177087 38 H 11.335339 11.505688 10.727114 6.845840 8.606835 16 17 18 19 20 16 N 0.000000 17 H 4.474274 0.000000 18 O 2.774881 2.664818 0.000000 19 H 0.994449 5.329061 3.762341 0.000000 20 C 1.361070 4.759879 2.399137 2.038546 0.000000 21 C 2.380301 3.977613 1.327431 3.278317 1.407470 22 C 3.614817 4.871976 2.294343 4.420577 2.390415 23 C 2.377031 6.095733 3.616578 2.583218 1.357774 24 C 4.125531 6.218404 3.584514 4.712312 2.770400 25 H 4.465831 4.720591 2.484079 5.343073 3.358177 26 C 3.652334 6.732596 4.087612 3.976745 2.395584 27 O 2.684053 6.989029 4.735820 2.338181 2.336848 28 H 5.200423 6.979187 4.424117 5.779940 3.846104 29 H 4.498162 7.791493 5.148511 4.654325 3.343563 30 C 3.463150 7.745466 5.618798 3.005825 3.326841 31 C 4.965277 9.276419 7.082881 4.427504 4.755839 32 H 3.487112 7.407095 5.286216 3.283375 3.224295 33 H 3.380659 7.714659 5.863652 2.700976 3.664287 34 N 5.859049 10.057436 8.032448 5.286014 5.816787 35 H 5.237919 9.671878 7.511344 4.572892 5.121546 36 H 5.508236 9.675351 7.321134 5.107503 5.043753 37 H 5.935784 9.898250 7.899725 5.490780 5.831760 38 H 5.774907 9.975414 8.141562 5.099576 5.964863 21 22 23 24 25 21 C 0.000000 22 C 1.356427 0.000000 23 C 2.388597 2.750537 0.000000 24 C 2.394281 1.396528 2.397044 0.000000 25 H 2.090407 1.078365 3.828296 2.162757 0.000000 26 C 2.761906 2.383251 1.403820 1.364941 3.368228 27 O 3.642607 4.151498 1.405895 3.704072 5.228541 28 H 3.352848 2.131297 3.388208 1.076117 2.470275 29 H 3.822531 3.356398 2.128968 2.119080 4.263540 30 C 4.586696 5.048708 2.505998 4.513494 6.100337 31 C 5.972901 6.250078 3.720254 5.460696 7.295569 32 H 4.289740 4.661335 2.557914 4.169722 5.649751 33 H 5.003898 5.691400 3.162111 5.353573 6.731002 34 N 7.014198 7.334293 4.933318 6.598956 8.346636 35 H 6.409974 6.752785 4.082375 5.978202 7.821019 36 H 6.117751 6.161083 3.849646 5.178328 7.167473 37 H 6.914085 7.168584 5.018477 6.453827 8.126203 38 H 7.229630 7.717854 5.248095 7.128458 8.740041 26 27 28 29 30 26 C 0.000000 27 O 2.477726 0.000000 28 H 2.139635 4.607337 0.000000 29 H 1.060924 2.709290 2.485602 0.000000 30 C 3.307467 1.437762 5.323913 3.319257 0.000000 31 C 4.173026 2.597808 6.089331 3.787106 1.538712 32 H 3.165677 2.052463 4.942154 3.289247 1.090638 33 H 4.202416 1.992610 6.240148 4.329063 1.076981 34 N 5.399244 3.848773 7.199609 5.040104 2.514320 35 H 4.628054 2.802183 6.627721 4.212729 2.146606 36 H 3.929406 2.997368 5.641463 3.313102 2.193436 37 H 5.379674 4.141977 7.007880 5.069588 2.738179 38 H 5.929140 4.065159 7.825949 5.700381 2.742152 31 32 33 34 35 31 C 0.000000 32 H 2.197175 0.000000 33 H 2.042707 1.766502 0.000000 34 N 1.456758 2.814812 2.612449 0.000000 35 H 1.082542 3.069814 2.378631 2.078906 0.000000 36 H 1.065925 2.577473 2.975908 2.013882 1.718872 37 H 2.048190 2.631404 2.943618 1.002961 2.926481 38 H 2.043254 3.126631 2.423726 1.000993 2.392069 36 37 38 36 H 0.000000 37 H 2.355012 0.000000 38 H 2.867550 1.608156 0.000000 Stoichiometry C14H16N4O4 Framework group C1[X(C14H16N4O4)] Deg. of freedom 108 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.736990 -0.451107 0.321596 2 6 0 5.380968 0.226257 -0.878816 3 8 0 5.021469 0.260983 1.519362 4 7 0 1.258509 -1.621341 -0.413469 5 6 0 1.373127 0.720206 0.033530 6 6 0 2.668376 0.615405 0.234464 7 7 0 3.305545 -0.600014 0.146983 8 6 0 2.608078 -1.772592 -0.225500 9 1 0 5.129955 -1.431356 0.415925 10 1 0 6.459722 0.321273 -0.789601 11 1 0 5.193241 -0.362842 -1.784187 12 1 0 4.973776 1.208003 -1.021556 13 1 0 4.787388 -0.280526 2.273176 14 6 0 0.688477 -0.496694 -0.305821 15 8 0 3.097498 -2.819255 -0.413255 16 7 0 -0.622893 -0.438289 -0.440454 17 1 0 3.340817 1.409220 0.505509 18 8 0 0.743355 1.899212 0.167344 19 1 0 -1.098847 -1.238550 -0.789707 20 6 0 -1.293779 0.742518 -0.350345 21 6 0 -0.570991 1.903743 -0.018521 22 6 0 -1.233853 3.061627 0.226044 23 6 0 -2.637119 0.820617 -0.531699 24 6 0 -2.626885 3.119776 0.146228 25 1 0 -0.651771 3.927785 0.497743 26 6 0 -3.318782 2.020033 -0.271993 27 8 0 -3.279983 -0.396553 -0.817643 28 1 0 -3.113686 4.059124 0.342891 29 1 0 -4.372559 2.045888 -0.392184 30 6 0 -3.945595 -1.196686 0.174277 31 6 0 -5.434634 -1.562717 0.046154 32 1 0 -3.705637 -0.780073 1.153229 33 1 0 -3.482855 -2.164496 0.078858 34 7 0 -5.890810 -2.549092 1.016263 35 1 0 -5.614631 -1.940421 -0.952263 36 1 0 -6.089013 -0.730943 0.173191 37 1 0 -5.748740 -2.230749 1.956692 38 1 0 -5.384599 -3.407598 0.922963 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5375368 0.1423128 0.1182692 Standard basis: 6-31G(d) (6D, 7F) There are 362 symmetry adapted cartesian basis functions of A symmetry. There are 362 symmetry adapted basis functions of A symmetry. 362 basis functions, 680 primitive gaussians, 362 cartesian basis functions 80 alpha electrons 80 beta electrons nuclear repulsion energy 1800.5432703541 Hartrees. NAtoms= 38 NActive= 38 NUniq= 38 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 362 RedAO= T EigKep= 3.13D-04 NBF= 362 NBsUse= 362 1.00D-06 EigRej= -1.00D+00 NBFU= 362 Lowest energy guess from the checkpoint file: "gau.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999633 -0.026624 -0.002895 0.004030 Ang= -3.10 deg. B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999719 -0.023460 -0.003297 0.000425 Ang= -2.72 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1056.66720776 A.U. after 15 cycles NFock= 15 Conv=0.99D-08 -V/T= 2.0009 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.022278742 -0.003468594 -0.009532767 2 6 0.006598492 0.001784232 0.005645128 3 8 0.001621340 0.012241439 0.011464548 4 7 0.015658065 0.002415278 0.000984018 5 6 0.012003425 -0.003296599 0.002539104 6 6 0.013960670 -0.004308594 -0.000444371 7 7 -0.010919265 -0.001071732 -0.000721040 8 6 -0.046326685 -0.010481930 0.003240687 9 1 0.014267838 0.007612794 -0.000210151 10 1 -0.000547744 0.000778514 -0.007263847 11 1 -0.003349571 -0.003431789 -0.008412039 12 1 -0.007546785 -0.003565714 0.003502681 13 1 -0.002587214 -0.001259092 0.009579407 14 6 0.003975100 -0.014383088 -0.007260194 15 8 0.056146738 -0.006820168 0.004317832 16 7 -0.002264451 0.027349872 0.005170153 17 1 -0.011957969 0.006415521 -0.003133742 18 8 0.003948827 -0.013129335 0.005442557 19 1 0.001949119 0.001457984 -0.001516159 20 6 -0.012028712 -0.028555592 0.005054617 21 6 -0.020787866 0.024839261 -0.009629140 22 6 -0.017351619 -0.009946142 -0.004227692 23 6 -0.007407964 0.036168948 -0.031899521 24 6 0.001548014 -0.011578931 0.013620795 25 1 -0.000350142 0.002988545 -0.001507750 26 6 0.011443636 0.013496578 0.000679560 27 8 -0.024465154 -0.004235740 0.010300218 28 1 0.000712881 0.003842933 -0.001446101 29 1 -0.007088029 0.007984134 -0.002454809 30 6 0.015718048 -0.014513183 -0.006696145 31 6 -0.011647686 -0.002338609 0.008688843 32 1 -0.000915792 0.006408172 0.000096911 33 1 0.010427667 -0.007512303 -0.003074761 34 7 0.008046050 -0.007506936 0.006101268 35 1 0.001604107 0.001298973 0.000005594 36 1 -0.014358874 -0.007825390 0.002871462 37 1 -0.001630690 0.000200033 0.000578790 38 1 0.001623454 0.001946250 -0.000453947 ------------------------------------------------------------------- Cartesian Forces: Max 0.056146738 RMS 0.012238980 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.049646755 RMS 0.011125115 Search for a local minimum. Step number 34 out of a maximum of 211 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 24 25 26 27 28 29 34 31 ITU= 0 0 0 1 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= -1 0 1 1 1 1 0 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.05305814 RMS(Int)= 0.00036756 Iteration 2 RMS(Cart)= 0.00074578 RMS(Int)= 0.00003566 Iteration 3 RMS(Cart)= 0.00000036 RMS(Int)= 0.00003566 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87494 -0.00411 0.00000 -0.00414 -0.00414 2.87080 R2 2.68756 -0.02191 0.00000 -0.02207 -0.02207 2.66550 R3 2.73958 0.01152 0.00000 0.01160 0.01160 2.75118 R4 2.00365 0.01593 0.00000 0.01604 0.01604 2.01969 R5 2.05337 -0.00238 0.00000 -0.00240 -0.00240 2.05098 R6 2.07180 -0.00870 0.00000 -0.00876 -0.00876 2.06303 R7 2.02651 0.00877 0.00000 0.00883 0.00883 2.03534 R8 1.80887 -0.00981 0.00000 -0.00988 -0.00988 1.79900 R9 2.59075 0.01118 0.00000 0.01126 0.01126 2.60200 R10 2.39135 0.02789 0.00000 0.02809 0.02810 2.41945 R11 2.48485 0.01730 0.00000 0.01743 0.01743 2.50228 R12 2.71539 0.00582 0.00000 0.00586 0.00589 2.72128 R13 2.53855 0.02730 0.00000 0.02750 0.02749 2.56605 R14 2.59855 0.01410 0.00000 0.01420 0.01418 2.61273 R15 2.03160 -0.00556 0.00000 -0.00560 -0.00560 2.02600 R16 2.67257 -0.01668 0.00000 -0.01680 -0.01682 2.65576 R17 2.21210 0.04965 0.00000 0.05000 0.05000 2.26210 R18 2.49360 0.03800 0.00000 0.03827 0.03828 2.53188 R19 1.87924 0.00173 0.00000 0.00174 0.00174 1.88097 R20 2.57205 0.03542 0.00000 0.03568 0.03568 2.60773 R21 2.50848 0.03442 0.00000 0.03466 0.03466 2.54314 R22 2.65973 -0.00443 0.00000 -0.00446 -0.00446 2.65527 R23 2.56582 0.02196 0.00000 0.02211 0.02212 2.58794 R24 2.56328 0.01808 0.00000 0.01821 0.01822 2.58149 R25 2.63906 0.00062 0.00000 0.00063 0.00062 2.63968 R26 2.03781 -0.00291 0.00000 -0.00293 -0.00293 2.03488 R27 2.65284 -0.01058 0.00000 -0.01066 -0.01066 2.64218 R28 2.65676 -0.03824 0.00000 -0.03851 -0.03851 2.61825 R29 2.57936 0.00931 0.00000 0.00938 0.00937 2.58874 R30 2.03357 -0.00174 0.00000 -0.00176 -0.00176 2.03181 R31 2.00486 0.01089 0.00000 0.01097 0.01097 2.01583 R32 2.71698 -0.02023 0.00000 -0.02038 -0.02038 2.69660 R33 2.90774 -0.00750 0.00000 -0.00755 -0.00755 2.90019 R34 2.06101 -0.00435 0.00000 -0.00438 -0.00438 2.05663 R35 2.03520 0.00699 0.00000 0.00704 0.00704 2.04224 R36 2.75287 -0.00506 0.00000 -0.00509 -0.00509 2.74778 R37 2.04571 0.00092 0.00000 0.00093 0.00093 2.04663 R38 2.01431 0.01475 0.00000 0.01486 0.01486 2.02917 R39 1.89532 -0.00049 0.00000 -0.00049 -0.00049 1.89483 R40 1.89160 0.00204 0.00000 0.00205 0.00205 1.89366 A1 1.93577 -0.00987 0.00000 -0.00994 -0.00994 1.92584 A2 1.94835 0.00676 0.00000 0.00681 0.00681 1.95517 A3 1.90175 0.00048 0.00000 0.00048 0.00048 1.90223 A4 1.92877 0.00115 0.00000 0.00116 0.00118 1.92994 A5 1.89003 0.00457 0.00000 0.00461 0.00460 1.89463 A6 1.85637 -0.00277 0.00000 -0.00279 -0.00280 1.85357 A7 1.97620 -0.00928 0.00000 -0.00935 -0.00935 1.96685 A8 1.91758 -0.00389 0.00000 -0.00391 -0.00392 1.91366 A9 1.93040 0.00538 0.00000 0.00542 0.00543 1.93583 A10 1.85958 0.00664 0.00000 0.00669 0.00666 1.86624 A11 1.88372 0.00158 0.00000 0.00159 0.00160 1.88532 A12 1.89334 -0.00006 0.00000 -0.00006 -0.00006 1.89328 A13 1.90823 -0.00354 0.00000 -0.00357 -0.00357 1.90466 A14 2.12918 -0.00039 0.00000 -0.00039 -0.00038 2.12880 A15 2.02409 -0.00029 0.00000 -0.00030 -0.00028 2.02381 A16 2.11358 0.00628 0.00000 0.00632 0.00630 2.11988 A17 2.14531 -0.00596 0.00000 -0.00600 -0.00601 2.13930 A18 2.11432 0.00177 0.00000 0.00179 0.00178 2.11610 A19 2.20906 -0.01371 0.00000 -0.01381 -0.01381 2.19525 A20 1.95935 0.01195 0.00000 0.01204 0.01204 1.97140 A21 1.93807 0.04167 0.00000 0.04197 0.04199 1.98006 A22 2.21910 -0.04202 0.00000 -0.04232 -0.04231 2.17679 A23 2.11890 0.00037 0.00000 0.00037 0.00035 2.11925 A24 2.01541 0.00654 0.00000 0.00658 0.00656 2.02197 A25 2.08085 0.02679 0.00000 0.02698 0.02699 2.10784 A26 2.18632 -0.03317 0.00000 -0.03341 -0.03340 2.15292 A27 2.16290 -0.00804 0.00000 -0.00810 -0.00808 2.15482 A28 2.06954 0.01244 0.00000 0.01253 0.01250 2.08204 A29 2.04893 -0.00425 0.00000 -0.00428 -0.00428 2.04465 A30 2.06673 -0.00256 0.00000 -0.00258 -0.00259 2.06415 A31 2.11940 0.00289 0.00000 0.00291 0.00292 2.12232 A32 2.07772 -0.00011 0.00000 -0.00011 -0.00012 2.07760 A33 2.04119 0.01447 0.00000 0.01457 0.01457 2.05575 A34 2.06946 0.00305 0.00000 0.00307 0.00308 2.07254 A35 2.12790 0.00130 0.00000 0.00131 0.00131 2.12921 A36 2.08531 -0.00434 0.00000 -0.00437 -0.00436 2.08095 A37 2.13965 -0.01013 0.00000 -0.01020 -0.01022 2.12944 A38 2.05052 0.00945 0.00000 0.00952 0.00952 2.06004 A39 2.08959 0.00089 0.00000 0.00090 0.00091 2.09050 A40 2.10912 -0.00315 0.00000 -0.00318 -0.00318 2.10594 A41 2.05702 0.00279 0.00000 0.00281 0.00281 2.05983 A42 2.11693 0.00038 0.00000 0.00039 0.00039 2.11732 A43 2.10000 0.00556 0.00000 0.00560 0.00560 2.10560 A44 2.01503 0.00742 0.00000 0.00747 0.00747 2.02251 A45 2.15951 -0.01233 0.00000 -0.01242 -0.01243 2.14708 A46 2.08243 0.00433 0.00000 0.00436 0.00435 2.08678 A47 2.06819 0.00147 0.00000 0.00148 0.00149 2.06968 A48 2.12939 -0.00560 0.00000 -0.00564 -0.00563 2.12376 A49 2.09316 -0.00287 0.00000 -0.00289 -0.00290 2.09026 A50 2.07393 0.00070 0.00000 0.00070 0.00071 2.07463 A51 2.11597 0.00220 0.00000 0.00221 0.00222 2.11819 A52 2.15697 -0.03022 0.00000 -0.03043 -0.03043 2.12654 A53 2.12110 -0.04122 0.00000 -0.04151 -0.04147 2.07963 A54 1.88054 0.01891 0.00000 0.01905 0.01891 1.89945 A55 1.81323 0.00693 0.00000 0.00698 0.00722 1.82045 A56 1.95899 0.00430 0.00000 0.00433 0.00426 1.96325 A57 1.76670 0.02009 0.00000 0.02023 0.02034 1.78704 A58 1.90526 -0.00731 0.00000 -0.00736 -0.00749 1.89777 A59 1.99178 -0.01235 0.00000 -0.01244 -0.01244 1.97934 A60 1.89726 0.00417 0.00000 0.00420 0.00420 1.90147 A61 1.98072 -0.00238 0.00000 -0.00239 -0.00237 1.97835 A62 1.90273 0.00183 0.00000 0.00184 0.00183 1.90457 A63 1.83046 0.01041 0.00000 0.01048 0.01046 1.84092 A64 1.85470 -0.00085 0.00000 -0.00085 -0.00087 1.85383 A65 1.94459 -0.00126 0.00000 -0.00127 -0.00127 1.94331 A66 1.93938 0.00240 0.00000 0.00242 0.00242 1.94179 A67 1.86292 0.00042 0.00000 0.00042 0.00042 1.86334 D1 1.01587 0.00026 0.00000 0.00026 0.00026 1.01613 D2 3.09259 -0.00005 0.00000 -0.00005 -0.00003 3.09256 D3 -1.10088 0.00079 0.00000 0.00080 0.00081 -1.10008 D4 -3.10812 -0.00057 0.00000 -0.00058 -0.00059 -3.10871 D5 -1.03140 -0.00088 0.00000 -0.00089 -0.00089 -1.03228 D6 1.05832 -0.00004 0.00000 -0.00004 -0.00005 1.05827 D7 -1.06304 0.00032 0.00000 0.00032 0.00031 -1.06273 D8 1.01368 0.00001 0.00000 0.00001 0.00002 1.01370 D9 3.10339 0.00084 0.00000 0.00085 0.00085 3.10425 D10 -2.91338 0.00151 0.00000 0.00152 0.00153 -2.91185 D11 1.19944 -0.00097 0.00000 -0.00097 -0.00098 1.19846 D12 -0.82743 -0.00092 0.00000 -0.00093 -0.00094 -0.82837 D13 -1.24269 0.00255 0.00000 0.00257 0.00261 -1.24009 D14 1.77118 0.00374 0.00000 0.00377 0.00372 1.77490 D15 0.92046 -0.00452 0.00000 -0.00455 -0.00451 0.91595 D16 -2.34886 -0.00333 0.00000 -0.00335 -0.00339 -2.35225 D17 2.96818 -0.00006 0.00000 -0.00006 -0.00002 2.96816 D18 -0.30113 0.00113 0.00000 0.00114 0.00110 -0.30004 D19 0.04177 0.00111 0.00000 0.00112 0.00113 0.04290 D20 -3.06434 -0.00273 0.00000 -0.00275 -0.00286 -3.06720 D21 -0.01297 0.00032 0.00000 0.00032 0.00029 -0.01268 D22 -3.08814 -0.00231 0.00000 -0.00233 -0.00234 -3.09048 D23 -0.02221 0.00097 0.00000 0.00097 0.00100 -0.02122 D24 -3.12890 0.00026 0.00000 0.00026 0.00027 -3.12863 D25 3.09846 0.00187 0.00000 0.00189 0.00191 3.10037 D26 -0.00823 0.00117 0.00000 0.00118 0.00119 -0.00704 D27 0.00144 -0.00114 0.00000 -0.00115 -0.00113 0.00030 D28 3.07734 0.00204 0.00000 0.00206 0.00205 3.07938 D29 -3.11882 -0.00223 0.00000 -0.00225 -0.00222 -3.12104 D30 -0.04292 0.00096 0.00000 0.00096 0.00096 -0.04196 D31 -3.10981 -0.00102 0.00000 -0.00103 -0.00102 -3.11083 D32 0.00938 0.00004 0.00000 0.00004 0.00004 0.00942 D33 3.07687 -0.00244 0.00000 -0.00245 -0.00243 3.07445 D34 0.05452 0.00029 0.00000 0.00030 0.00026 0.05478 D35 -0.09501 -0.00228 0.00000 -0.00230 -0.00225 -0.09726 D36 -3.11736 0.00045 0.00000 0.00045 0.00043 -3.11693 D37 -3.06403 -0.00484 0.00000 -0.00488 -0.00487 -3.06889 D38 0.03964 0.00072 0.00000 0.00073 0.00066 0.04030 D39 -0.06217 -0.00132 0.00000 -0.00132 -0.00130 -0.06347 D40 3.04149 0.00425 0.00000 0.00428 0.00423 3.04572 D41 -0.19937 0.00219 0.00000 0.00221 0.00221 -0.19716 D42 -3.12890 0.00106 0.00000 0.00106 0.00106 -3.12784 D43 3.00429 -0.00006 0.00000 -0.00006 -0.00006 3.00423 D44 0.07476 -0.00120 0.00000 -0.00121 -0.00121 0.07355 D45 -0.07398 0.00056 0.00000 0.00056 0.00056 -0.07342 D46 3.10230 -0.00003 0.00000 -0.00003 -0.00003 3.10228 D47 -3.00221 -0.00030 0.00000 -0.00030 -0.00030 -3.00251 D48 0.17407 -0.00088 0.00000 -0.00089 -0.00089 0.17318 D49 -0.00757 -0.00041 0.00000 -0.00041 -0.00041 -0.00798 D50 3.04484 0.00247 0.00000 0.00249 0.00249 3.04733 D51 0.03866 0.00004 0.00000 0.00004 0.00003 0.03869 D52 -3.01182 -0.00330 0.00000 -0.00332 -0.00333 -3.01515 D53 -3.13675 0.00072 0.00000 0.00072 0.00072 -3.13604 D54 0.09594 -0.00262 0.00000 -0.00264 -0.00264 0.09330 D55 3.00544 0.00365 0.00000 0.00367 0.00368 3.00912 D56 -0.00049 -0.00043 0.00000 -0.00043 -0.00047 -0.00096 D57 -0.10116 0.00292 0.00000 0.00294 0.00294 -0.09821 D58 -3.10708 -0.00116 0.00000 -0.00117 -0.00121 -3.10829 D59 -3.06096 -0.00320 0.00000 -0.00323 -0.00324 -3.06420 D60 0.06464 -0.00181 0.00000 -0.00182 -0.00183 0.06281 D61 -0.00588 -0.00102 0.00000 -0.00103 -0.00101 -0.00690 D62 3.11973 0.00038 0.00000 0.00038 0.00039 3.12012 D63 -0.07852 0.00303 0.00000 0.00305 0.00305 -0.07546 D64 -3.13627 0.00063 0.00000 0.00064 0.00063 -3.13565 D65 3.07961 0.00156 0.00000 0.00157 0.00158 3.08119 D66 0.02185 -0.00083 0.00000 -0.00084 -0.00085 0.02101 D67 0.01674 -0.00039 0.00000 -0.00040 -0.00040 0.01633 D68 -3.10816 -0.00182 0.00000 -0.00183 -0.00183 -3.10999 D69 3.01096 0.00579 0.00000 0.00583 0.00580 3.01675 D70 -0.11394 0.00436 0.00000 0.00439 0.00437 -0.10957 D71 1.69894 0.00517 0.00000 0.00521 0.00519 1.70414 D72 -1.30181 -0.00070 0.00000 -0.00070 -0.00069 -1.30249 D73 0.07316 -0.00241 0.00000 -0.00243 -0.00244 0.07073 D74 -3.08553 -0.00097 0.00000 -0.00097 -0.00099 -3.08652 D75 3.12787 0.00044 0.00000 0.00045 0.00044 3.12831 D76 -0.03083 0.00189 0.00000 0.00190 0.00189 -0.02894 D77 2.12901 -0.00911 0.00000 -0.00918 -0.00924 2.11976 D78 -0.16611 0.00348 0.00000 0.00351 0.00362 -0.16249 D79 -2.18605 0.00037 0.00000 0.00038 0.00033 -2.18572 D80 2.97767 0.00219 0.00000 0.00220 0.00208 2.97975 D81 0.84997 0.00512 0.00000 0.00516 0.00505 0.85501 D82 -1.20962 0.00484 0.00000 0.00487 0.00477 -1.20485 D83 -1.04379 -0.00609 0.00000 -0.00614 -0.00613 -1.04992 D84 3.11170 -0.00316 0.00000 -0.00318 -0.00316 3.10854 D85 1.05211 -0.00344 0.00000 -0.00347 -0.00344 1.04867 D86 0.98564 -0.00162 0.00000 -0.00163 -0.00155 0.98409 D87 -1.14206 0.00131 0.00000 0.00132 0.00142 -1.14064 D88 3.08153 0.00103 0.00000 0.00104 0.00114 3.08267 D89 1.02663 0.00024 0.00000 0.00024 0.00022 1.02685 D90 -1.04836 -0.00104 0.00000 -0.00105 -0.00107 -1.04943 D91 -3.13186 -0.00145 0.00000 -0.00146 -0.00147 -3.13333 D92 1.07633 -0.00273 0.00000 -0.00275 -0.00275 1.07357 D93 -1.15160 0.00349 0.00000 0.00352 0.00354 -1.14806 D94 3.05659 0.00221 0.00000 0.00223 0.00225 3.05885 Item Value Threshold Converged? Maximum Force 0.049647 0.000450 NO RMS Force 0.011125 0.000300 NO Maximum Displacement 0.191902 0.001800 NO RMS Displacement 0.053344 0.001200 NO Predicted change in Energy=-2.045055D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 6.992803 -5.407641 2.281648 2 6 0 6.872006 -5.951224 3.695078 3 8 0 6.797683 -6.440279 1.340822 4 7 0 5.381156 -2.061561 1.871227 5 6 0 3.767450 -3.833280 1.815594 6 6 0 4.746282 -4.713529 1.958494 7 7 0 6.066688 -4.311194 2.037426 8 6 0 6.419566 -2.950854 2.034856 9 1 0 7.973657 -5.005243 2.146437 10 1 0 7.580384 -6.747737 3.899308 11 1 0 7.074038 -5.154262 4.413315 12 1 0 5.881038 -6.331801 3.877277 13 1 0 7.074649 -6.136441 0.482185 14 6 0 4.164763 -2.449685 1.776571 15 8 0 7.539779 -2.561218 2.196841 16 7 0 3.202449 -1.543151 1.559217 17 1 0 4.630873 -5.778770 1.995455 18 8 0 2.473711 -4.226188 1.690146 19 1 0 3.434458 -0.579172 1.646834 20 6 0 1.874552 -1.906623 1.465199 21 6 0 1.542402 -3.271090 1.512523 22 6 0 0.256371 -3.664949 1.273490 23 6 0 0.879935 -0.981989 1.288397 24 6 0 -0.735928 -2.723574 0.990005 25 1 0 0.037457 -4.719009 1.297106 26 6 0 -0.434543 -1.388144 1.039218 27 8 0 1.289359 0.339395 1.211107 28 1 0 -1.738160 -3.070123 0.812626 29 1 0 -1.181479 -0.644068 0.876892 30 6 0 1.472748 0.998703 -0.041071 31 6 0 0.664624 2.267970 -0.343139 32 1 0 1.404543 0.262028 -0.839259 33 1 0 2.485701 1.373072 0.000119 34 7 0 1.097377 2.954883 -1.549445 35 1 0 0.744947 2.944626 0.498670 36 1 0 -0.384150 2.082358 -0.479676 37 1 0 1.029075 2.359139 -2.353083 38 1 0 2.055738 3.239626 -1.481410 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.519164 0.000000 3 O 1.410520 2.405665 0.000000 4 N 3.736589 4.547366 4.632607 0.000000 5 C 3.619216 4.201954 4.025439 2.397109 0.000000 6 C 2.373411 3.011033 2.751623 2.728299 1.324149 7 N 1.455861 2.466991 2.356398 2.357631 2.358836 8 C 2.534820 3.458795 3.577813 1.376920 2.803653 9 H 1.068775 2.122923 2.022686 3.932182 4.378942 10 H 2.181268 1.085330 2.693140 5.559672 5.232054 11 H 2.148210 1.091709 3.342219 4.346591 4.407570 12 H 2.153166 1.077058 2.699187 4.744371 3.867867 13 H 1.943171 3.224600 0.951989 4.626230 4.245008 14 C 4.123399 4.823962 4.800727 1.280318 1.440040 15 O 2.899742 3.766002 4.041112 2.239494 3.999245 16 N 5.461042 6.120348 6.079084 2.261165 2.372688 17 H 2.407977 2.818002 2.358220 3.794206 2.136066 18 O 4.708280 5.132300 4.870417 3.629275 1.357894 19 H 6.031494 6.698580 6.764428 2.457125 3.275451 20 C 6.254615 6.804829 6.693782 3.533431 2.723572 21 C 5.904513 6.352271 6.139317 4.040751 2.314897 22 C 7.030852 7.406603 7.106036 5.402923 3.556668 23 C 7.611839 8.148026 8.050802 4.665422 4.092131 24 C 8.282865 8.695735 8.407869 6.215588 4.710994 25 H 7.058355 7.347087 6.976054 5.995563 3.868617 26 C 8.536127 9.014486 8.827237 5.913382 4.923230 27 O 8.167237 8.769717 8.736271 4.789901 4.890558 28 H 9.157059 9.525977 9.192255 7.267909 5.648017 29 H 9.564719 10.048219 9.873111 6.787207 5.961890 30 C 8.769679 9.560976 9.252189 5.319563 5.662236 31 C 10.288361 11.063179 10.783493 6.774507 7.177249 32 H 8.550664 9.437047 8.874662 5.344086 5.422464 33 H 8.455614 9.302564 9.024362 4.866355 5.660824 34 N 10.925435 11.839346 11.362931 7.430780 8.033177 35 H 10.581828 11.264725 11.199164 6.959904 7.537229 36 H 10.869427 11.602535 11.292842 7.479143 7.582798 37 H 10.833728 11.822953 11.151301 7.505198 7.951265 38 H 10.644738 11.595869 11.142333 7.099378 7.989130 6 7 8 9 10 6 C 0.000000 7 N 1.382598 0.000000 8 C 2.431612 1.405367 0.000000 9 H 3.245977 2.032269 2.578403 0.000000 10 H 3.992104 3.419740 4.386343 2.502700 0.000000 11 H 3.411575 2.714842 3.307629 2.443411 1.749215 12 H 2.754669 2.739045 3.887844 3.022353 1.749647 13 H 3.102492 2.601209 3.603871 2.203987 3.508016 14 C 2.344409 2.674057 2.324224 4.601668 5.886062 15 O 3.534527 2.292995 1.197052 2.482750 4.519622 16 N 3.548823 4.011809 3.543685 5.924131 7.192361 17 H 1.072111 2.053559 3.346354 3.434435 3.641863 18 O 2.339677 3.610722 4.161139 5.573557 6.108741 19 H 4.348669 4.583577 3.832271 6.359561 7.766179 20 C 4.045849 4.866560 4.698093 6.874926 7.868786 21 C 3.541803 4.671884 4.915497 6.691052 7.364852 22 C 4.661336 5.895847 6.250967 7.881302 8.368971 23 C 5.414985 6.208627 5.926309 8.200225 9.217197 24 C 5.912066 7.063513 7.234948 9.077457 9.686020 25 H 4.755049 6.088187 6.663480 7.986649 8.233040 26 C 6.224484 7.197683 7.100153 9.219933 10.057057 27 O 6.167734 6.718158 6.150066 8.609287 9.850424 28 H 6.786883 7.997253 8.249641 9.992153 10.482734 29 H 7.271088 8.205521 8.027330 10.219985 11.097748 30 C 6.880689 7.322529 6.661792 9.115611 10.622482 31 C 8.408256 8.839388 8.124675 10.607524 12.128853 32 H 6.614439 7.136194 6.613138 8.933743 10.475296 33 H 6.781753 7.020325 6.189651 8.683734 10.349251 34 N 9.188291 9.505555 8.720702 11.149277 12.878631 35 H 8.762940 9.128835 8.325734 10.870593 12.338130 36 H 8.857206 9.424788 8.828740 11.268695 12.672012 37 H 9.079095 9.441793 8.746852 11.077319 12.843178 38 H 9.073293 9.245800 8.350399 10.777796 12.618291 11 12 13 14 15 11 H 0.000000 12 H 1.759882 0.000000 13 H 4.051969 3.604097 0.000000 14 C 4.767708 4.735967 4.871862 0.000000 15 O 3.442898 4.448885 3.992320 3.402911 0.000000 16 N 6.014582 5.956459 6.103462 1.339811 4.500607 17 H 3.493582 2.325942 2.896542 3.368675 4.342227 18 O 5.425862 4.563663 5.126097 2.454199 5.356670 19 H 6.467720 6.637270 6.744674 2.012211 4.591805 20 C 6.802441 6.438342 6.774857 2.374223 5.749660 21 C 6.523797 5.812381 6.314870 2.760653 6.077890 22 C 7.652264 6.747494 7.295434 4.123771 7.424206 23 C 8.095671 7.767484 8.098940 3.630777 6.904546 24 C 8.866954 8.070928 8.538774 4.970963 8.364816 25 H 7.708027 6.588309 7.224630 4.734382 7.858144 26 C 9.052456 8.507695 8.901942 4.777465 8.142850 27 O 8.596331 8.526243 8.714204 4.045573 6.960817 28 H 9.744919 8.836447 9.336868 6.013205 9.394424 29 H 10.049961 9.551532 9.923991 5.714191 9.026521 30 C 9.437954 9.408652 9.086549 4.737314 7.381744 31 C 10.899265 10.907746 10.602061 6.245031 8.777261 32 H 9.437632 9.260847 8.650822 4.670628 7.404711 33 H 9.117852 9.269613 8.813831 4.537455 6.771110 34 N 11.706119 11.771797 11.068310 7.048447 9.271817 35 H 10.998810 11.128634 11.069380 6.513583 8.908864 36 H 11.486279 11.359300 11.140356 6.806077 9.566358 37 H 11.780361 11.742715 10.805674 7.071872 9.343500 38 H 11.418777 11.617257 10.814611 6.886994 8.789427 16 17 18 19 20 16 N 0.000000 17 H 4.491232 0.000000 18 O 2.783324 2.675270 0.000000 19 H 0.995369 5.346846 3.771689 0.000000 20 C 1.379949 4.782468 2.406237 2.056313 0.000000 21 C 2.396604 4.007535 1.345771 3.293074 1.405110 22 C 3.641847 4.911796 2.324906 4.445407 2.397285 23 C 2.404645 6.130136 3.636805 2.610810 1.369478 24 C 4.150689 6.256813 3.612455 4.735188 2.776298 25 H 4.491320 4.765528 2.516483 5.366580 3.363435 26 C 3.677246 6.771294 4.115354 3.999101 2.404621 27 O 2.706487 7.015187 4.740962 2.373831 2.334868 28 H 5.224812 7.021427 4.454928 5.801441 3.851140 29 H 4.526891 7.835802 5.182025 4.680160 3.358493 30 C 3.466094 7.749537 5.594508 3.031009 3.297152 31 C 4.958241 9.270931 7.041387 4.442769 4.707572 32 H 3.499118 7.411885 5.261663 3.317956 3.199137 33 H 3.383618 7.728646 5.848765 2.724531 3.643674 34 N 5.858961 10.066211 7.997314 5.307325 5.772895 35 H 5.225344 9.666355 7.471869 4.579182 5.073934 36 H 5.492276 9.647490 7.257635 5.117378 4.979583 37 H 5.937804 9.904963 7.861375 5.515331 5.787127 38 H 5.782328 10.002568 8.122306 5.125427 5.932892 21 22 23 24 25 21 C 0.000000 22 C 1.366067 0.000000 23 C 2.393549 2.754511 0.000000 24 C 2.400747 1.396857 2.394404 0.000000 25 H 2.099461 1.076812 3.830818 2.161990 0.000000 26 C 2.770887 2.390834 1.398179 1.369900 3.374011 27 O 3.631870 4.135907 1.385517 3.678648 5.211728 28 H 3.360407 2.131752 3.382467 1.075188 2.471105 29 H 3.837291 3.369040 2.129074 2.129708 4.274054 30 C 4.544187 4.995728 2.458059 4.449350 6.045082 31 C 5.907212 6.162766 3.642870 5.352973 7.204278 32 H 4.246505 4.604689 2.519864 4.103857 5.589608 33 H 4.974477 5.654471 3.128012 5.304835 6.692498 34 N 6.952441 7.245581 4.857941 6.484959 8.253176 35 H 6.348146 6.672746 4.007518 5.879022 7.737529 36 H 6.028256 6.042798 3.756890 5.037926 7.042252 37 H 6.848788 7.073807 4.944265 6.334465 8.025421 38 H 7.184467 7.648553 5.184243 7.032855 8.667958 26 27 28 29 30 26 C 0.000000 27 O 2.446585 0.000000 28 H 2.140050 4.577060 0.000000 29 H 1.066730 2.680287 2.489934 0.000000 30 C 3.240652 1.426978 5.253007 3.253655 0.000000 31 C 4.060326 2.554481 5.966942 3.657394 1.534715 32 H 3.103866 2.055055 4.869142 3.233217 1.088322 33 H 4.151129 1.991535 6.184105 4.276189 1.080704 34 N 5.282977 3.807661 7.065434 4.902320 2.498547 35 H 4.522863 2.755210 6.514722 4.090586 2.146540 36 H 3.788663 2.949119 5.481921 3.147921 2.194255 37 H 5.262321 4.104944 6.867037 4.933410 2.719014 38 H 5.828493 4.030921 7.711628 5.578910 2.726938 31 32 33 34 35 31 C 0.000000 32 H 2.194861 0.000000 33 H 2.057909 1.762917 0.000000 34 N 1.454063 2.801818 2.613565 0.000000 35 H 1.083033 3.069439 2.397616 2.078241 0.000000 36 H 1.073788 2.577271 2.994885 2.025000 1.724972 37 H 2.044752 2.613525 2.937967 1.002702 2.925068 38 H 2.043275 3.114884 2.421533 1.002080 2.392888 36 37 38 36 H 0.000000 37 H 2.362936 0.000000 38 H 2.880242 1.609071 0.000000 Stoichiometry C14H16N4O4 Framework group C1[X(C14H16N4O4)] Deg. of freedom 108 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.784152 -0.419562 0.317740 2 6 0 5.438308 0.253854 -0.876600 3 8 0 5.086923 0.282462 1.503091 4 7 0 1.321618 -1.620724 -0.410387 5 6 0 1.365117 0.733810 0.037279 6 6 0 2.671525 0.659257 0.240037 7 7 0 3.343320 -0.545926 0.151710 8 6 0 2.681039 -1.728439 -0.219911 9 1 0 5.162617 -1.415177 0.406027 10 1 0 6.516910 0.324339 -0.778660 11 1 0 5.238356 -0.325851 -1.779811 12 1 0 5.050738 1.248925 -1.016879 13 1 0 4.848842 -0.253833 2.252750 14 6 0 0.708569 -0.501866 -0.302961 15 8 0 3.244026 -2.769447 -0.399582 16 7 0 -0.623662 -0.468424 -0.441298 17 1 0 3.311443 1.475765 0.510669 18 8 0 0.693234 1.906430 0.169232 19 1 0 -1.081765 -1.279876 -0.791221 20 6 0 -1.330600 0.713224 -0.350705 21 6 0 -0.639242 1.890594 -0.018803 22 6 0 -1.335319 3.041049 0.222170 23 6 0 -2.686609 0.763517 -0.535584 24 6 0 -2.729238 3.061974 0.134076 25 1 0 -0.778455 3.921723 0.493905 26 6 0 -3.396984 1.941130 -0.283595 27 8 0 -3.303409 -0.444087 -0.820026 28 1 0 -3.242924 3.986994 0.325111 29 1 0 -4.456317 1.940405 -0.409004 30 6 0 -3.948310 -1.216725 0.191607 31 6 0 -5.437642 -1.554283 0.038980 32 1 0 -3.716660 -0.785918 1.163815 33 1 0 -3.481916 -2.189180 0.122841 34 7 0 -5.915177 -2.516718 1.018765 35 1 0 -5.609234 -1.946038 -0.956029 36 1 0 -6.080203 -0.699900 0.139808 37 1 0 -5.779032 -2.183058 1.954472 38 1 0 -5.419875 -3.384835 0.946579 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5494471 0.1391571 0.1165815 Standard basis: 6-31G(d) (6D, 7F) There are 362 symmetry adapted cartesian basis functions of A symmetry. There are 362 symmetry adapted basis functions of A symmetry. 362 basis functions, 680 primitive gaussians, 362 cartesian basis functions 80 alpha electrons 80 beta electrons nuclear repulsion energy 1793.2751190826 Hartrees. NAtoms= 38 NActive= 38 NUniq= 38 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 362 RedAO= T EigKep= 3.20D-04 NBF= 362 NBsUse= 362 1.00D-06 EigRej= -1.00D+00 NBFU= 362 Initial guess from the checkpoint file: "gau.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999984 0.002287 0.000187 -0.005087 Ang= 0.64 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1056.68597687 A.U. after 14 cycles NFock= 14 Conv=0.37D-08 -V/T= 2.0014 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.021334863 -0.001024777 -0.007453395 2 6 0.002474545 0.001863099 0.005149951 3 8 -0.002487258 0.007194167 0.010092863 4 7 0.004428815 -0.001600754 0.000629456 5 6 0.006726842 -0.004317085 0.001777328 6 6 0.013338305 0.001906349 -0.000952283 7 7 -0.015200940 -0.001841397 0.000038215 8 6 -0.007957038 0.004901616 0.007296688 9 1 0.006526638 0.006365650 0.000779885 10 1 -0.000251063 0.000369059 -0.006346113 11 1 -0.002479915 -0.001928859 -0.005547447 12 1 -0.004686079 -0.002636205 0.002065136 13 1 -0.001105993 -0.000516751 0.003968979 14 6 0.006046691 -0.002795311 -0.007827962 15 8 0.003657975 -0.015871815 -0.002480587 16 7 0.001973453 0.010587862 0.006914816 17 1 -0.009037749 0.003215323 -0.002420403 18 8 0.003197453 -0.003710119 0.003983159 19 1 0.001573903 0.000524466 -0.001145205 20 6 -0.005393926 -0.022261776 0.004945078 21 6 -0.009755842 0.017027042 -0.008075005 22 6 -0.009844672 -0.005999847 -0.003077367 23 6 -0.000330640 0.022055572 -0.026105651 24 6 0.003392010 -0.010487949 0.013508189 25 1 -0.000337150 0.001987505 -0.001356306 26 6 0.007771440 0.009242034 0.000481585 27 8 -0.019083958 -0.000156691 0.010003228 28 1 0.000330239 0.002950388 -0.001445953 29 1 -0.003694751 0.004597399 -0.001621952 30 6 0.015619683 -0.005848921 -0.004685020 31 6 -0.011708813 -0.003044343 0.005531037 32 1 -0.001908351 0.004404876 0.000042612 33 1 0.007211871 -0.006429051 -0.003543815 34 7 0.007279118 -0.004341291 0.003619964 35 1 0.001680505 0.000680582 -0.000080156 36 1 -0.008110130 -0.006842160 0.003209138 37 1 -0.001546971 0.000307817 0.000322555 38 1 0.000356889 0.001474294 -0.000195239 ------------------------------------------------------------------- Cartesian Forces: Max 0.026105651 RMS 0.007465295 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.032244101 RMS 0.006352977 Search for a local minimum. Step number 35 out of a maximum of 211 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 24 25 26 27 28 29 35 31 ITU= 0 0 0 0 1 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 -1 0 1 1 1 1 0 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.04995293 RMS(Int)= 0.00045678 Iteration 2 RMS(Cart)= 0.00097571 RMS(Int)= 0.00005396 Iteration 3 RMS(Cart)= 0.00000023 RMS(Int)= 0.00005396 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87080 -0.00313 0.00000 -0.00485 -0.00485 2.86596 R2 2.66550 -0.01377 0.00000 -0.02135 -0.02135 2.64414 R3 2.75118 0.00545 0.00000 0.00846 0.00846 2.75964 R4 2.01969 0.00829 0.00000 0.01285 0.01285 2.03254 R5 2.05098 -0.00163 0.00000 -0.00253 -0.00253 2.04845 R6 2.06303 -0.00552 0.00000 -0.00855 -0.00855 2.05448 R7 2.03534 0.00559 0.00000 0.00867 0.00867 2.04402 R8 1.79900 -0.00407 0.00000 -0.00631 -0.00631 1.79269 R9 2.60200 -0.00145 0.00000 -0.00224 -0.00223 2.59977 R10 2.41945 0.00401 0.00000 0.00621 0.00622 2.42567 R11 2.50228 0.00369 0.00000 0.00572 0.00571 2.50799 R12 2.72128 0.00251 0.00000 0.00390 0.00389 2.72517 R13 2.56605 0.00996 0.00000 0.01545 0.01545 2.58149 R14 2.61273 -0.00079 0.00000 -0.00123 -0.00124 2.61149 R15 2.02600 -0.00231 0.00000 -0.00357 -0.00357 2.02242 R16 2.65576 -0.01354 0.00000 -0.02100 -0.02100 2.63476 R17 2.26210 -0.00208 0.00000 -0.00322 -0.00322 2.25888 R18 2.53188 0.01062 0.00000 0.01647 0.01647 2.54835 R19 1.88097 0.00077 0.00000 0.00120 0.00120 1.88217 R20 2.60773 0.01530 0.00000 0.02373 0.02373 2.63146 R21 2.54314 0.01417 0.00000 0.02198 0.02197 2.56511 R22 2.65527 -0.00658 0.00000 -0.01021 -0.01021 2.64507 R23 2.58794 0.01072 0.00000 0.01662 0.01662 2.60456 R24 2.58149 0.00803 0.00000 0.01246 0.01246 2.59395 R25 2.63968 -0.00320 0.00000 -0.00495 -0.00495 2.63472 R26 2.03488 -0.00191 0.00000 -0.00296 -0.00296 2.03192 R27 2.64218 -0.00761 0.00000 -0.01180 -0.01180 2.63038 R28 2.61825 -0.02269 0.00000 -0.03518 -0.03518 2.58306 R29 2.58874 0.00671 0.00000 0.01041 0.01041 2.59915 R30 2.03181 -0.00102 0.00000 -0.00158 -0.00158 2.03023 R31 2.01583 0.00604 0.00000 0.00937 0.00937 2.02519 R32 2.69660 -0.01164 0.00000 -0.01805 -0.01805 2.67855 R33 2.90019 -0.00583 0.00000 -0.00904 -0.00904 2.89115 R34 2.05663 -0.00289 0.00000 -0.00449 -0.00449 2.05214 R35 2.04224 0.00440 0.00000 0.00682 0.00682 2.04905 R36 2.74778 -0.00251 0.00000 -0.00389 -0.00389 2.74390 R37 2.04663 0.00049 0.00000 0.00076 0.00076 2.04739 R38 2.02917 0.00870 0.00000 0.01348 0.01348 2.04265 R39 1.89483 -0.00034 0.00000 -0.00052 -0.00052 1.89431 R40 1.89366 0.00075 0.00000 0.00116 0.00116 1.89481 A1 1.92584 -0.00729 0.00000 -0.01130 -0.01130 1.91454 A2 1.95517 0.00434 0.00000 0.00673 0.00673 1.96189 A3 1.90223 0.00085 0.00000 0.00132 0.00132 1.90355 A4 1.92994 0.00023 0.00000 0.00035 0.00037 1.93031 A5 1.89463 0.00456 0.00000 0.00707 0.00707 1.90171 A6 1.85357 -0.00236 0.00000 -0.00365 -0.00366 1.84991 A7 1.96685 -0.00826 0.00000 -0.01281 -0.01281 1.95403 A8 1.91366 -0.00234 0.00000 -0.00363 -0.00365 1.91001 A9 1.93583 0.00370 0.00000 0.00573 0.00574 1.94157 A10 1.86624 0.00546 0.00000 0.00847 0.00844 1.87468 A11 1.88532 0.00173 0.00000 0.00269 0.00270 1.88802 A12 1.89328 0.00004 0.00000 0.00007 0.00007 1.89336 A13 1.90466 -0.00149 0.00000 -0.00231 -0.00231 1.90235 A14 2.12880 -0.00399 0.00000 -0.00619 -0.00617 2.12264 A15 2.02381 0.00077 0.00000 0.00119 0.00118 2.02500 A16 2.11988 0.00225 0.00000 0.00349 0.00350 2.12339 A17 2.13930 -0.00301 0.00000 -0.00466 -0.00466 2.13464 A18 2.11610 -0.00204 0.00000 -0.00317 -0.00318 2.11292 A19 2.19525 -0.00861 0.00000 -0.01335 -0.01335 2.18190 A20 1.97140 0.01066 0.00000 0.01654 0.01654 1.98794 A21 1.98006 0.02756 0.00000 0.04273 0.04274 2.02280 A22 2.17679 -0.02802 0.00000 -0.04346 -0.04346 2.13333 A23 2.11925 0.00051 0.00000 0.00079 0.00080 2.12005 A24 2.02197 0.00710 0.00000 0.01101 0.01101 2.03298 A25 2.10784 0.01457 0.00000 0.02259 0.02258 2.13043 A26 2.15292 -0.02155 0.00000 -0.03342 -0.03343 2.11948 A27 2.15482 -0.00239 0.00000 -0.00370 -0.00370 2.15112 A28 2.08204 0.00432 0.00000 0.00670 0.00670 2.08874 A29 2.04465 -0.00181 0.00000 -0.00281 -0.00281 2.04185 A30 2.06415 -0.00147 0.00000 -0.00228 -0.00228 2.06186 A31 2.12232 0.00088 0.00000 0.00136 0.00137 2.12369 A32 2.07760 0.00073 0.00000 0.00113 0.00113 2.07873 A33 2.05575 0.00693 0.00000 0.01075 0.01074 2.06650 A34 2.07254 0.00331 0.00000 0.00514 0.00515 2.07768 A35 2.12921 -0.00175 0.00000 -0.00272 -0.00272 2.12648 A36 2.08095 -0.00154 0.00000 -0.00239 -0.00240 2.07855 A37 2.12944 -0.00626 0.00000 -0.00970 -0.00971 2.11973 A38 2.06004 0.00387 0.00000 0.00599 0.00599 2.06603 A39 2.09050 0.00259 0.00000 0.00402 0.00402 2.09452 A40 2.10594 -0.00362 0.00000 -0.00562 -0.00562 2.10033 A41 2.05983 0.00284 0.00000 0.00440 0.00440 2.06423 A42 2.11732 0.00080 0.00000 0.00124 0.00124 2.11856 A43 2.10560 0.00140 0.00000 0.00217 0.00216 2.10776 A44 2.02251 0.00714 0.00000 0.01107 0.01107 2.03357 A45 2.14708 -0.00793 0.00000 -0.01229 -0.01231 2.13477 A46 2.08678 0.00312 0.00000 0.00484 0.00484 2.09162 A47 2.06968 0.00137 0.00000 0.00212 0.00212 2.07179 A48 2.12376 -0.00430 0.00000 -0.00667 -0.00667 2.11709 A49 2.09026 -0.00155 0.00000 -0.00240 -0.00240 2.08786 A50 2.07463 0.00021 0.00000 0.00033 0.00033 2.07496 A51 2.11819 0.00135 0.00000 0.00210 0.00210 2.12028 A52 2.12654 -0.02124 0.00000 -0.03294 -0.03294 2.09360 A53 2.07963 -0.03224 0.00000 -0.05000 -0.04994 2.02969 A54 1.89945 0.01417 0.00000 0.02198 0.02172 1.92117 A55 1.82045 0.00666 0.00000 0.01033 0.01071 1.83116 A56 1.96325 0.00249 0.00000 0.00386 0.00374 1.96700 A57 1.78704 0.01632 0.00000 0.02531 0.02550 1.81254 A58 1.89777 -0.00572 0.00000 -0.00887 -0.00906 1.88871 A59 1.97934 -0.00662 0.00000 -0.01027 -0.01027 1.96908 A60 1.90147 0.00225 0.00000 0.00349 0.00349 1.90496 A61 1.97835 -0.00341 0.00000 -0.00529 -0.00526 1.97309 A62 1.90457 0.00054 0.00000 0.00083 0.00082 1.90539 A63 1.84092 0.00771 0.00000 0.01196 0.01194 1.85286 A64 1.85383 0.00005 0.00000 0.00008 0.00007 1.85390 A65 1.94331 -0.00068 0.00000 -0.00105 -0.00105 1.94226 A66 1.94179 0.00167 0.00000 0.00259 0.00258 1.94438 A67 1.86334 0.00049 0.00000 0.00076 0.00076 1.86410 D1 1.01613 0.00101 0.00000 0.00156 0.00156 1.01769 D2 3.09256 0.00102 0.00000 0.00158 0.00160 3.09416 D3 -1.10008 0.00189 0.00000 0.00293 0.00294 -1.09713 D4 -3.10871 -0.00094 0.00000 -0.00145 -0.00147 -3.11018 D5 -1.03228 -0.00092 0.00000 -0.00143 -0.00143 -1.03371 D6 1.05827 -0.00005 0.00000 -0.00008 -0.00008 1.05818 D7 -1.06273 -0.00072 0.00000 -0.00112 -0.00113 -1.06386 D8 1.01370 -0.00071 0.00000 -0.00110 -0.00109 1.01261 D9 3.10425 0.00016 0.00000 0.00025 0.00026 3.10450 D10 -2.91185 0.00027 0.00000 0.00041 0.00043 -2.91141 D11 1.19846 -0.00028 0.00000 -0.00043 -0.00044 1.19802 D12 -0.82837 -0.00022 0.00000 -0.00035 -0.00036 -0.82873 D13 -1.24009 0.00202 0.00000 0.00313 0.00317 -1.23692 D14 1.77490 0.00293 0.00000 0.00454 0.00449 1.77940 D15 0.91595 -0.00415 0.00000 -0.00643 -0.00639 0.90956 D16 -2.35225 -0.00323 0.00000 -0.00502 -0.00506 -2.35730 D17 2.96816 0.00004 0.00000 0.00007 0.00011 2.96827 D18 -0.30004 0.00096 0.00000 0.00148 0.00144 -0.29860 D19 0.04290 0.00098 0.00000 0.00153 0.00154 0.04444 D20 -3.06720 -0.00262 0.00000 -0.00406 -0.00419 -3.07139 D21 -0.01268 0.00015 0.00000 0.00023 0.00020 -0.01248 D22 -3.09048 -0.00223 0.00000 -0.00346 -0.00348 -3.09396 D23 -0.02122 0.00099 0.00000 0.00153 0.00155 -0.01966 D24 -3.12863 0.00032 0.00000 0.00050 0.00051 -3.12812 D25 3.10037 0.00180 0.00000 0.00280 0.00282 3.10319 D26 -0.00704 0.00114 0.00000 0.00176 0.00177 -0.00527 D27 0.00030 -0.00097 0.00000 -0.00151 -0.00149 -0.00118 D28 3.07938 0.00157 0.00000 0.00243 0.00242 3.08180 D29 -3.12104 -0.00187 0.00000 -0.00289 -0.00287 -3.12390 D30 -0.04196 0.00067 0.00000 0.00105 0.00104 -0.04092 D31 -3.11083 -0.00089 0.00000 -0.00139 -0.00139 -3.11221 D32 0.00942 0.00003 0.00000 0.00004 0.00004 0.00945 D33 3.07445 -0.00159 0.00000 -0.00247 -0.00244 3.07200 D34 0.05478 -0.00005 0.00000 -0.00008 -0.00013 0.05465 D35 -0.09726 -0.00133 0.00000 -0.00206 -0.00201 -0.09927 D36 -3.11693 0.00021 0.00000 0.00033 0.00030 -3.11663 D37 -3.06889 -0.00371 0.00000 -0.00576 -0.00574 -3.07464 D38 0.04030 0.00073 0.00000 0.00113 0.00106 0.04137 D39 -0.06347 -0.00114 0.00000 -0.00177 -0.00174 -0.06521 D40 3.04572 0.00331 0.00000 0.00513 0.00506 3.05079 D41 -0.19716 0.00198 0.00000 0.00307 0.00307 -0.19410 D42 -3.12784 0.00115 0.00000 0.00178 0.00178 -3.12606 D43 3.00423 -0.00021 0.00000 -0.00033 -0.00032 3.00390 D44 0.07355 -0.00104 0.00000 -0.00161 -0.00161 0.07194 D45 -0.07342 0.00057 0.00000 0.00089 0.00089 -0.07252 D46 3.10228 -0.00003 0.00000 -0.00004 -0.00004 3.10223 D47 -3.00251 -0.00001 0.00000 -0.00001 -0.00001 -3.00252 D48 0.17318 -0.00061 0.00000 -0.00094 -0.00094 0.17224 D49 -0.00798 -0.00031 0.00000 -0.00048 -0.00047 -0.00845 D50 3.04733 0.00255 0.00000 0.00395 0.00396 3.05129 D51 0.03869 -0.00004 0.00000 -0.00007 -0.00008 0.03861 D52 -3.01515 -0.00300 0.00000 -0.00465 -0.00466 -3.01981 D53 -3.13604 0.00053 0.00000 0.00082 0.00082 -3.13522 D54 0.09330 -0.00243 0.00000 -0.00376 -0.00376 0.08954 D55 3.00912 0.00372 0.00000 0.00577 0.00577 3.01490 D56 -0.00096 -0.00064 0.00000 -0.00099 -0.00104 -0.00200 D57 -0.09821 0.00302 0.00000 0.00469 0.00469 -0.09352 D58 -3.10829 -0.00133 0.00000 -0.00207 -0.00213 -3.11042 D59 -3.06420 -0.00312 0.00000 -0.00485 -0.00487 -3.06907 D60 0.06281 -0.00179 0.00000 -0.00278 -0.00280 0.06001 D61 -0.00690 -0.00079 0.00000 -0.00122 -0.00121 -0.00811 D62 3.12012 0.00054 0.00000 0.00084 0.00085 3.12097 D63 -0.07546 0.00297 0.00000 0.00461 0.00462 -0.07085 D64 -3.13565 0.00057 0.00000 0.00088 0.00086 -3.13478 D65 3.08119 0.00158 0.00000 0.00246 0.00247 3.08366 D66 0.02101 -0.00082 0.00000 -0.00127 -0.00129 0.01972 D67 0.01633 -0.00054 0.00000 -0.00084 -0.00085 0.01548 D68 -3.10999 -0.00186 0.00000 -0.00288 -0.00287 -3.11287 D69 3.01675 0.00536 0.00000 0.00831 0.00826 3.02501 D70 -0.10957 0.00405 0.00000 0.00628 0.00624 -0.10334 D71 1.70414 0.00469 0.00000 0.00727 0.00726 1.71140 D72 -1.30249 -0.00060 0.00000 -0.00092 -0.00091 -1.30341 D73 0.07073 -0.00233 0.00000 -0.00362 -0.00363 0.06710 D74 -3.08652 -0.00100 0.00000 -0.00155 -0.00157 -3.08809 D75 3.12831 0.00044 0.00000 0.00068 0.00066 3.12897 D76 -0.02894 0.00177 0.00000 0.00274 0.00272 -0.02621 D77 2.11976 -0.00822 0.00000 -0.01275 -0.01282 2.10694 D78 -0.16249 0.00352 0.00000 0.00546 0.00563 -0.15686 D79 -2.18572 0.00037 0.00000 0.00057 0.00048 -2.18523 D80 2.97975 0.00237 0.00000 0.00368 0.00348 2.98323 D81 0.85501 0.00451 0.00000 0.00699 0.00680 0.86182 D82 -1.20485 0.00504 0.00000 0.00781 0.00764 -1.19722 D83 -1.04992 -0.00540 0.00000 -0.00838 -0.00835 -1.05826 D84 3.10854 -0.00327 0.00000 -0.00506 -0.00502 3.10351 D85 1.04867 -0.00274 0.00000 -0.00424 -0.00419 1.04448 D86 0.98409 -0.00164 0.00000 -0.00255 -0.00242 0.98168 D87 -1.14064 0.00049 0.00000 0.00077 0.00091 -1.13973 D88 3.08267 0.00102 0.00000 0.00159 0.00174 3.08442 D89 1.02685 0.00016 0.00000 0.00024 0.00022 1.02707 D90 -1.04943 -0.00112 0.00000 -0.00173 -0.00175 -1.05118 D91 -3.13333 -0.00104 0.00000 -0.00161 -0.00161 -3.13495 D92 1.07357 -0.00231 0.00000 -0.00358 -0.00359 1.06998 D93 -1.14806 0.00313 0.00000 0.00486 0.00488 -1.14317 D94 3.05885 0.00186 0.00000 0.00288 0.00291 3.06176 Item Value Threshold Converged? Maximum Force 0.032244 0.000450 NO RMS Force 0.006353 0.000300 NO Maximum Displacement 0.197871 0.001800 NO RMS Displacement 0.050034 0.001200 NO Predicted change in Energy=-1.031779D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 7.018206 -5.417947 2.302148 2 6 0 6.911987 -5.970910 3.710347 3 8 0 6.855699 -6.453563 1.375375 4 7 0 5.408547 -2.089374 1.887134 5 6 0 3.766970 -3.837554 1.807868 6 6 0 4.733756 -4.734566 1.956467 7 7 0 6.057108 -4.347673 2.050385 8 6 0 6.423384 -3.002411 2.057797 9 1 0 7.991383 -4.979609 2.169295 10 1 0 7.649067 -6.742951 3.899314 11 1 0 7.086606 -5.172065 4.426810 12 1 0 5.931295 -6.388375 3.894540 13 1 0 7.122984 -6.146056 0.518672 14 6 0 4.183672 -2.457299 1.777758 15 8 0 7.557249 -2.665927 2.230947 16 7 0 3.226337 -1.533692 1.556433 17 1 0 4.588748 -5.794506 1.985946 18 8 0 2.459590 -4.208669 1.669400 19 1 0 3.470245 -0.572595 1.650376 20 6 0 1.882924 -1.884148 1.449178 21 6 0 1.528710 -3.237776 1.486752 22 6 0 0.232220 -3.615205 1.240068 23 6 0 0.896923 -0.938194 1.268591 24 6 0 -0.739711 -2.655380 0.960827 25 1 0 -0.004970 -4.663826 1.257126 26 6 0 -0.417470 -1.319328 1.014442 27 8 0 1.305768 0.364450 1.202447 28 1 0 -1.747534 -2.979555 0.777982 29 1 0 -1.154913 -0.558785 0.852373 30 6 0 1.478726 0.988799 -0.058259 31 6 0 0.629443 2.234160 -0.319962 32 1 0 1.399230 0.252777 -0.852761 33 1 0 2.495325 1.365774 -0.045937 34 7 0 1.011889 2.931504 -1.534775 35 1 0 0.720799 2.909922 0.521956 36 1 0 -0.424425 2.014770 -0.418071 37 1 0 0.932930 2.335321 -2.336766 38 1 0 1.965300 3.239460 -1.495228 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.516599 0.000000 3 O 1.399220 2.384998 0.000000 4 N 3.720569 4.544310 4.626260 0.000000 5 C 3.648629 4.249914 4.070725 2.399415 0.000000 6 C 2.409402 3.057668 2.791999 2.730786 1.327172 7 N 1.460336 2.474104 2.351203 2.355248 2.358764 8 C 2.499667 3.432439 3.544438 1.375738 2.795794 9 H 1.075576 2.126644 2.023024 3.886401 4.390966 10 H 2.169000 1.083994 2.661475 5.542975 5.280734 11 H 2.139936 1.087182 3.317651 4.332299 4.433933 12 H 2.158429 1.081647 2.684206 4.773295 3.942739 13 H 1.929224 3.203433 0.948652 4.611794 4.272474 14 C 4.132191 4.850161 4.824081 1.283608 1.442100 15 O 2.805219 3.678030 3.945929 2.251120 3.989727 16 N 5.479216 6.157294 6.116386 2.276003 2.379765 17 H 2.478719 2.898640 2.438487 3.796029 2.129951 18 O 4.758540 5.205266 4.944873 3.638017 1.366068 19 H 6.040718 6.725390 6.791370 2.472588 3.282195 20 C 6.291774 6.863380 6.753776 3.558644 2.737532 21 C 5.962599 6.433822 6.223384 4.065990 2.339371 22 C 7.101232 7.501393 7.207292 5.435183 3.586961 23 C 7.655490 8.214097 8.120203 4.697081 4.115128 24 C 8.343632 8.780722 8.502253 6.243356 4.735524 25 H 7.140432 7.454600 7.091257 6.027511 3.900458 26 C 8.587558 9.089888 8.910086 5.941131 4.947780 27 O 8.202281 8.823607 8.793005 4.829374 4.907229 28 H 9.225348 9.619474 9.297378 7.296036 5.675085 29 H 9.618377 10.125906 9.959510 6.818537 5.990678 30 C 8.792256 9.600014 9.292787 5.357537 5.657930 31 C 10.307594 11.092201 10.822059 6.812053 7.158034 32 H 8.583907 9.484025 8.928193 5.391412 5.423647 33 H 8.484623 9.351123 9.065044 4.915453 5.668183 34 N 10.977758 11.898548 11.432347 7.499952 8.036410 35 H 10.591498 11.285646 11.226761 6.987965 7.514064 36 H 10.864513 11.603356 11.310584 7.495435 7.534739 37 H 10.893268 11.887395 11.229589 7.579605 7.957020 38 H 10.719264 11.678983 11.229918 7.189771 8.015023 6 7 8 9 10 6 C 0.000000 7 N 1.381943 0.000000 8 C 2.421874 1.394254 0.000000 9 H 3.273756 2.038358 2.525938 0.000000 10 H 4.038231 3.419098 4.345701 2.493897 0.000000 11 H 3.439463 2.717882 3.280165 2.439680 1.749942 12 H 2.815193 2.753398 3.883365 3.033983 1.753992 13 H 3.125375 2.591605 3.569433 2.199834 3.473008 14 C 2.349569 2.675369 2.322042 4.584104 5.905656 15 O 3.510943 2.260818 1.195346 2.354867 4.406133 16 N 3.560609 4.021908 3.553817 5.912327 7.223989 17 H 1.070219 2.062416 3.341683 3.503655 3.731766 18 O 2.351766 3.620304 4.161439 5.607582 6.190781 19 H 4.360293 4.593809 3.845910 6.334961 7.784187 20 C 4.063184 4.884078 4.715581 6.885762 7.928401 21 C 3.568380 4.696376 4.933490 6.728001 7.454226 22 C 4.693614 5.926419 6.274927 7.932822 8.477264 23 C 5.441222 6.234040 5.951942 8.214357 9.284791 24 C 5.939121 7.088564 7.254909 9.115615 9.783381 25 H 4.790574 6.121928 6.687683 8.054405 8.359917 26 C 6.251911 7.222480 7.121702 9.243384 10.139388 27 O 6.190284 6.745246 6.185255 8.613432 9.900793 28 H 6.817332 8.025160 8.270572 10.039048 10.592544 29 H 7.302916 8.234327 8.053256 10.243666 11.182031 30 C 6.885583 7.340701 6.697544 9.110356 10.654363 31 C 8.401825 8.854300 8.163649 10.603444 12.151787 32 H 6.624531 7.161580 6.656555 8.942436 10.515840 33 H 6.799584 7.051549 6.239903 8.682038 10.386409 34 N 9.209218 9.554791 8.797852 11.181197 12.929677 35 H 8.752133 9.137011 8.356672 10.854484 12.352546 36 H 8.820363 9.411920 8.842767 11.244627 12.669600 37 H 9.102825 9.495615 8.828854 11.119107 12.900008 38 H 9.119410 9.320883 8.453370 10.830305 12.690738 11 12 13 14 15 11 H 0.000000 12 H 1.759961 0.000000 13 H 4.027843 3.588220 0.000000 14 C 4.776448 4.794612 4.881780 0.000000 15 O 3.365122 4.389520 3.902790 3.410268 0.000000 16 N 6.031459 6.029220 6.126558 1.348527 4.527000 17 H 3.547470 2.407871 2.949378 3.368142 4.319726 18 O 5.471811 4.664236 5.179275 2.459979 5.355512 19 H 6.476247 6.701965 6.759195 2.019236 4.628467 20 C 6.837763 6.531245 6.818206 2.393723 5.781030 21 C 6.578421 5.925072 6.378964 2.782563 6.101158 22 C 7.717625 6.871401 7.376194 4.152569 7.452450 23 C 8.137087 7.870513 8.151567 3.656453 6.947743 24 C 8.921770 8.188055 8.614076 4.994629 8.393621 25 H 7.784321 6.720808 7.317790 4.762830 7.882074 26 C 9.099395 8.619572 8.966691 4.800848 8.178591 27 O 8.629462 8.616468 8.757525 4.071313 7.022964 28 H 9.806278 8.960882 9.422318 6.037509 9.422763 29 H 10.098593 9.667122 9.992624 5.741183 9.068753 30 C 9.461522 9.480120 9.115737 4.750083 7.452914 31 C 10.912331 10.964478 10.634726 6.248421 8.860727 32 H 9.468317 9.337097 8.694093 4.692256 7.479925 33 H 9.155799 9.352009 8.840905 4.559854 6.860167 34 N 11.752043 11.854879 11.133922 7.076177 9.399661 35 H 11.004085 11.179531 11.090479 6.509654 8.985977 36 H 11.469048 11.384491 11.155266 6.786430 9.624622 37 H 11.831083 11.828597 10.881363 7.103932 9.474074 38 H 11.491391 11.724927 10.897037 6.934456 8.945830 16 17 18 19 20 16 N 0.000000 17 H 4.493905 0.000000 18 O 2.784989 2.673648 0.000000 19 H 0.996004 5.350889 3.773966 0.000000 20 C 1.392509 4.785447 2.405086 2.068874 0.000000 21 C 2.406386 4.018694 1.357399 3.301442 1.399710 22 C 3.660262 4.927983 2.344718 4.462133 2.401064 23 C 2.421495 6.142307 3.646722 2.627053 1.378273 24 C 4.164429 6.268769 3.626336 4.747336 2.776959 25 H 4.508732 4.786634 2.539920 5.382373 3.365656 26 C 3.690126 6.784782 4.129739 4.009532 2.408283 27 O 2.723387 7.023146 4.739491 2.400762 2.334562 28 H 5.237929 7.037869 4.472722 5.812035 3.851058 29 H 4.543291 7.854133 5.201329 4.693515 3.367672 30 C 3.467612 7.737199 5.564223 3.053446 3.269491 31 C 4.945849 9.244068 6.986920 4.453119 4.654195 32 H 3.511980 7.402764 5.233561 3.352020 3.177945 33 H 3.392473 7.731790 5.832502 2.754128 3.629380 34 N 5.864923 10.066412 7.958935 5.335486 5.731770 35 H 5.205148 9.636979 7.417167 4.578287 5.019301 36 H 5.460615 9.586240 7.169817 5.112865 4.900208 37 H 5.948611 9.906813 7.823290 5.548986 5.748024 38 H 5.803950 10.030633 8.107640 5.166377 5.909964 21 22 23 24 25 21 C 0.000000 22 C 1.372658 0.000000 23 C 2.394749 2.758447 0.000000 24 C 2.400316 1.394235 2.392074 0.000000 25 H 2.106780 1.075247 3.833259 2.159049 0.000000 26 C 2.773290 2.396677 1.391935 1.375409 3.378568 27 O 3.620299 4.122084 1.366899 3.655371 5.196594 28 H 3.361965 2.130024 3.376538 1.074351 2.470400 29 H 3.844640 3.378779 2.127726 2.140062 4.282237 30 C 4.500388 4.943307 2.410878 4.386348 5.990306 31 C 5.832236 6.066841 3.557932 5.236660 7.104358 32 H 4.204051 4.550069 2.484122 4.039994 5.531400 33 H 4.947338 5.620107 3.096957 5.258205 6.656240 34 N 6.888886 7.153114 4.779817 6.364701 8.155842 35 H 6.275168 6.582680 3.923835 5.770467 7.643878 36 H 5.918811 5.905695 3.648395 4.879658 6.898252 37 H 6.784810 6.978073 4.869887 6.211195 7.923622 38 H 7.144047 7.581019 5.121809 6.935303 8.597636 26 27 28 29 30 26 C 0.000000 27 O 2.416610 0.000000 28 H 2.140407 4.548098 0.000000 29 H 1.071687 2.651389 2.493363 0.000000 30 C 3.173909 1.417429 5.182268 3.187527 0.000000 31 C 3.937504 2.504188 5.834238 3.515514 1.529933 32 H 3.042755 2.060361 4.796814 3.176439 1.085948 33 H 4.101042 1.994031 6.128832 4.223166 1.084313 34 N 5.158599 3.764109 6.921264 4.751382 2.484379 35 H 4.407352 2.699015 6.390944 3.957196 2.145184 36 H 3.628822 2.888460 5.303249 2.961558 2.191818 37 H 5.139127 4.068091 6.718218 4.785974 2.702334 38 H 5.723511 3.997263 7.591362 5.447351 2.714242 31 32 33 34 35 31 C 0.000000 32 H 2.191421 0.000000 33 H 2.076223 1.758167 0.000000 34 N 1.452007 2.791193 2.620826 0.000000 35 H 1.083433 3.067660 2.419884 2.077340 0.000000 36 H 1.080924 2.572799 3.014071 2.037260 1.731036 37 H 2.042017 2.599364 2.937516 1.002426 2.923603 38 H 2.043622 3.107004 2.427359 1.002693 2.392992 36 37 38 36 H 0.000000 37 H 2.372036 0.000000 38 H 2.893254 1.609795 0.000000 Stoichiometry C14H16N4O4 Framework group C1[X(C14H16N4O4)] Deg. of freedom 108 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.811833 -0.403587 0.310689 2 6 0 5.479386 0.260733 -0.878061 3 8 0 5.138660 0.287998 1.482316 4 7 0 1.367269 -1.614568 -0.404254 5 6 0 1.358433 0.742916 0.042269 6 6 0 2.669144 0.696339 0.245379 7 7 0 3.362666 -0.495613 0.155682 8 6 0 2.728083 -1.680958 -0.213378 9 1 0 5.166016 -1.415907 0.392093 10 1 0 6.557319 0.297117 -0.769521 11 1 0 5.262146 -0.307475 -1.779122 12 1 0 5.119767 1.271600 -1.015110 13 1 0 4.893412 -0.240115 2.231243 14 6 0 0.725898 -0.507868 -0.296979 15 8 0 3.343665 -2.691977 -0.379968 16 7 0 -0.615215 -0.497062 -0.437785 17 1 0 3.278927 1.533575 0.514766 18 8 0 0.653748 1.906080 0.171150 19 1 0 -1.057405 -1.318193 -0.787407 20 6 0 -1.350491 0.682066 -0.347746 21 6 0 -0.689947 1.871259 -0.018062 22 6 0 -1.411638 3.015048 0.216672 23 6 0 -2.715628 0.703852 -0.536332 24 6 0 -2.802407 3.002713 0.119199 25 1 0 -0.877124 3.908090 0.486720 26 6 0 -3.449366 1.861797 -0.294932 27 8 0 -3.311752 -0.493233 -0.819241 28 1 0 -3.340614 3.914351 0.302176 29 1 0 -4.512761 1.837565 -0.425763 30 6 0 -3.940745 -1.232292 0.213844 31 6 0 -5.430560 -1.525736 0.026661 32 1 0 -3.719460 -0.786405 1.178986 33 1 0 -3.476836 -2.211721 0.178607 34 7 0 -5.949304 -2.456990 1.012560 35 1 0 -5.590944 -1.931536 -0.965019 36 1 0 -6.047930 -0.641052 0.094368 37 1 0 -5.822427 -2.108892 1.944004 38 1 0 -5.476529 -3.340010 0.966177 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5666072 0.1370854 0.1157753 Standard basis: 6-31G(d) (6D, 7F) There are 362 symmetry adapted cartesian basis functions of A symmetry. There are 362 symmetry adapted basis functions of A symmetry. 362 basis functions, 680 primitive gaussians, 362 cartesian basis functions 80 alpha electrons 80 beta electrons nuclear repulsion energy 1792.7283764062 Hartrees. NAtoms= 38 NActive= 38 NUniq= 38 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 362 RedAO= T EigKep= 3.21D-04 NBF= 362 NBsUse= 362 1.00D-06 EigRej= -1.00D+00 NBFU= 362 Initial guess from the checkpoint file: "gau.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999991 0.002510 0.000266 -0.003408 Ang= 0.49 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1056.69537089 A.U. after 13 cycles NFock= 13 Conv=0.77D-08 -V/T= 2.0014 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.019336973 0.000961742 -0.005004905 2 6 -0.001092124 0.001495628 0.004656158 3 8 -0.005010475 0.001701596 0.006331034 4 7 0.000409390 0.000075302 0.000368377 5 6 0.001562129 -0.002660358 0.001010968 6 6 0.011873971 0.002019390 -0.000975596 7 7 -0.015621022 -0.006458002 0.000810950 8 6 -0.008128149 0.003864700 0.005754513 9 1 0.000379962 0.004363233 0.001435454 10 1 0.000010060 -0.000102861 -0.004957954 11 1 -0.001581992 -0.000486152 -0.002569090 12 1 -0.001875364 -0.001599059 0.000713095 13 1 -0.000191298 -0.000233197 0.000209235 14 6 0.002754188 0.000233688 -0.007853229 15 8 0.006641273 -0.004653959 -0.001656738 16 7 0.000182399 0.003131945 0.006962506 17 1 -0.006623183 0.000888183 -0.001802109 18 8 0.001309048 0.000581259 0.002877401 19 1 0.001074627 -0.000109272 -0.000943838 20 6 -0.001824634 -0.015045857 0.004618885 21 6 -0.001782451 0.010225006 -0.006545047 22 6 -0.005027779 -0.003318308 -0.002137746 23 6 0.002262632 0.008146239 -0.020025146 24 6 0.003048310 -0.007678585 0.012617899 25 1 -0.000252925 0.000961898 -0.001198256 26 6 0.003366622 0.004756561 0.000137820 27 8 -0.012055291 0.003433497 0.009354104 28 1 -0.000122235 0.002157644 -0.001447373 29 1 -0.001107429 0.001544387 -0.000903381 30 6 0.014767407 0.003121018 -0.002667582 31 6 -0.010509928 -0.002891307 0.001621539 32 1 -0.002934934 0.002094847 0.000327189 33 1 0.003983652 -0.005151386 -0.003444490 34 7 0.005600154 -0.001349505 0.001161710 35 1 0.001671641 0.000078010 -0.000129391 36 1 -0.002563566 -0.005528086 0.003025833 37 1 -0.001452608 0.000382587 0.000079132 38 1 -0.000477048 0.001047534 0.000188066 ------------------------------------------------------------------- Cartesian Forces: Max 0.020025146 RMS 0.005392025 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020975115 RMS 0.003450079 Search for a local minimum. Step number 36 out of a maximum of 211 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 24 25 26 27 28 29 36 31 ITU= 0 0 0 0 0 1 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 -1 0 1 1 1 1 0 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.04213364 RMS(Int)= 0.00049649 Iteration 2 RMS(Cart)= 0.00105816 RMS(Int)= 0.00006437 Iteration 3 RMS(Cart)= 0.00000029 RMS(Int)= 0.00006437 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86596 -0.00143 0.00000 -0.00342 -0.00342 2.86254 R2 2.64414 -0.00481 0.00000 -0.01148 -0.01148 2.63266 R3 2.75964 0.00223 0.00000 0.00533 0.00533 2.76496 R4 2.03254 0.00194 0.00000 0.00464 0.00464 2.03718 R5 2.04845 -0.00078 0.00000 -0.00187 -0.00187 2.04658 R6 2.05448 -0.00230 0.00000 -0.00549 -0.00549 2.04898 R7 2.04402 0.00244 0.00000 0.00581 0.00581 2.04983 R8 1.79269 -0.00032 0.00000 -0.00076 -0.00076 1.79193 R9 2.59977 -0.00194 0.00000 -0.00464 -0.00463 2.59514 R10 2.42567 -0.00108 0.00000 -0.00258 -0.00258 2.42309 R11 2.50799 -0.00026 0.00000 -0.00062 -0.00063 2.50736 R12 2.72517 0.00093 0.00000 0.00221 0.00221 2.72738 R13 2.58149 0.00134 0.00000 0.00320 0.00319 2.58469 R14 2.61149 -0.00517 0.00000 -0.01233 -0.01234 2.59916 R15 2.02242 -0.00003 0.00000 -0.00008 -0.00008 2.02235 R16 2.63476 -0.00158 0.00000 -0.00377 -0.00377 2.63099 R17 2.25888 0.00475 0.00000 0.01132 0.01132 2.27020 R18 2.54835 0.00003 0.00000 0.00007 0.00007 2.54842 R19 1.88217 0.00007 0.00000 0.00016 0.00016 1.88234 R20 2.63146 0.00338 0.00000 0.00805 0.00805 2.63951 R21 2.56511 0.00269 0.00000 0.00641 0.00640 2.57152 R22 2.64507 -0.00580 0.00000 -0.01384 -0.01384 2.63123 R23 2.60456 0.00409 0.00000 0.00974 0.00974 2.61430 R24 2.59395 0.00279 0.00000 0.00665 0.00664 2.60059 R25 2.63472 -0.00403 0.00000 -0.00961 -0.00961 2.62511 R26 2.03192 -0.00090 0.00000 -0.00215 -0.00215 2.02977 R27 2.63038 -0.00355 0.00000 -0.00845 -0.00845 2.62193 R28 2.58306 -0.00619 0.00000 -0.01475 -0.01475 2.56832 R29 2.59915 0.00394 0.00000 0.00938 0.00939 2.60854 R30 2.03023 -0.00029 0.00000 -0.00069 -0.00069 2.02954 R31 2.02519 0.00199 0.00000 0.00475 0.00475 2.02995 R32 2.67855 -0.00277 0.00000 -0.00660 -0.00660 2.67195 R33 2.89115 -0.00345 0.00000 -0.00822 -0.00822 2.88293 R34 2.05214 -0.00144 0.00000 -0.00344 -0.00344 2.04870 R35 2.04905 0.00190 0.00000 0.00454 0.00454 2.05360 R36 2.74390 -0.00019 0.00000 -0.00045 -0.00045 2.74344 R37 2.04739 0.00009 0.00000 0.00021 0.00021 2.04760 R38 2.04265 0.00335 0.00000 0.00798 0.00798 2.05063 R39 1.89431 -0.00018 0.00000 -0.00042 -0.00042 1.89389 R40 1.89481 -0.00012 0.00000 -0.00030 -0.00030 1.89452 A1 1.91454 -0.00466 0.00000 -0.01111 -0.01111 1.90343 A2 1.96189 0.00193 0.00000 0.00460 0.00459 1.96648 A3 1.90355 0.00098 0.00000 0.00234 0.00236 1.90591 A4 1.93031 -0.00037 0.00000 -0.00089 -0.00089 1.92942 A5 1.90171 0.00408 0.00000 0.00973 0.00975 1.91145 A6 1.84991 -0.00165 0.00000 -0.00393 -0.00394 1.84597 A7 1.95403 -0.00659 0.00000 -0.01572 -0.01573 1.93830 A8 1.91001 -0.00077 0.00000 -0.00184 -0.00185 1.90817 A9 1.94157 0.00200 0.00000 0.00476 0.00476 1.94634 A10 1.87468 0.00395 0.00000 0.00942 0.00940 1.88408 A11 1.88802 0.00158 0.00000 0.00376 0.00377 1.89179 A12 1.89336 0.00009 0.00000 0.00022 0.00022 1.89358 A13 1.90235 0.00030 0.00000 0.00072 0.00072 1.90307 A14 2.12264 -0.00354 0.00000 -0.00844 -0.00843 2.11421 A15 2.02500 0.00152 0.00000 0.00363 0.00362 2.02862 A16 2.12339 -0.00025 0.00000 -0.00060 -0.00059 2.12280 A17 2.13464 -0.00126 0.00000 -0.00300 -0.00300 2.13164 A18 2.11292 -0.00214 0.00000 -0.00511 -0.00511 2.10781 A19 2.18190 -0.00584 0.00000 -0.01393 -0.01393 2.16797 A20 1.98794 0.00800 0.00000 0.01906 0.01907 2.00701 A21 2.02280 0.01364 0.00000 0.03251 0.03251 2.05531 A22 2.13333 -0.01438 0.00000 -0.03427 -0.03428 2.09905 A23 2.12005 0.00080 0.00000 0.00191 0.00192 2.12197 A24 2.03298 0.00314 0.00000 0.00748 0.00749 2.04047 A25 2.13043 0.00543 0.00000 0.01294 0.01293 2.14336 A26 2.11948 -0.00849 0.00000 -0.02025 -0.02027 2.09922 A27 2.15112 0.00019 0.00000 0.00044 0.00044 2.15156 A28 2.08874 0.00083 0.00000 0.00199 0.00198 2.09073 A29 2.04185 -0.00091 0.00000 -0.00218 -0.00218 2.03967 A30 2.06186 -0.00071 0.00000 -0.00169 -0.00170 2.06017 A31 2.12369 -0.00009 0.00000 -0.00021 -0.00021 2.12349 A32 2.07873 0.00090 0.00000 0.00214 0.00214 2.08086 A33 2.06650 0.00258 0.00000 0.00615 0.00614 2.07264 A34 2.07768 0.00258 0.00000 0.00616 0.00617 2.08385 A35 2.12648 -0.00289 0.00000 -0.00688 -0.00688 2.11960 A36 2.07855 0.00032 0.00000 0.00076 0.00075 2.07930 A37 2.11973 -0.00286 0.00000 -0.00681 -0.00682 2.11291 A38 2.06603 0.00033 0.00000 0.00079 0.00079 2.06682 A39 2.09452 0.00271 0.00000 0.00646 0.00645 2.10097 A40 2.10033 -0.00313 0.00000 -0.00745 -0.00746 2.09287 A41 2.06423 0.00229 0.00000 0.00545 0.00545 2.06968 A42 2.11856 0.00085 0.00000 0.00203 0.00203 2.12059 A43 2.10776 -0.00137 0.00000 -0.00326 -0.00328 2.10449 A44 2.03357 0.00541 0.00000 0.01290 0.01289 2.04647 A45 2.13477 -0.00350 0.00000 -0.00835 -0.00837 2.12640 A46 2.09162 0.00205 0.00000 0.00490 0.00490 2.09652 A47 2.07179 0.00129 0.00000 0.00306 0.00306 2.07485 A48 2.11709 -0.00317 0.00000 -0.00755 -0.00756 2.10953 A49 2.08786 -0.00022 0.00000 -0.00052 -0.00051 2.08735 A50 2.07496 -0.00009 0.00000 -0.00022 -0.00022 2.07474 A51 2.12028 0.00032 0.00000 0.00077 0.00077 2.12105 A52 2.09360 -0.01077 0.00000 -0.02566 -0.02566 2.06794 A53 2.02969 -0.02098 0.00000 -0.05000 -0.04997 1.97972 A54 1.92117 0.00828 0.00000 0.01975 0.01936 1.94053 A55 1.83116 0.00551 0.00000 0.01313 0.01358 1.84474 A56 1.96700 0.00046 0.00000 0.00110 0.00092 1.96791 A57 1.81254 0.01190 0.00000 0.02837 0.02861 1.84115 A58 1.88871 -0.00371 0.00000 -0.00884 -0.00902 1.87968 A59 1.96908 -0.00079 0.00000 -0.00187 -0.00187 1.96721 A60 1.90496 0.00028 0.00000 0.00067 0.00066 1.90562 A61 1.97309 -0.00429 0.00000 -0.01023 -0.01023 1.96286 A62 1.90539 -0.00070 0.00000 -0.00168 -0.00168 1.90370 A63 1.85286 0.00480 0.00000 0.01143 0.01143 1.86429 A64 1.85390 0.00092 0.00000 0.00218 0.00216 1.85606 A65 1.94226 -0.00010 0.00000 -0.00025 -0.00025 1.94201 A66 1.94438 0.00085 0.00000 0.00201 0.00201 1.94639 A67 1.86410 0.00058 0.00000 0.00138 0.00138 1.86548 D1 1.01769 0.00137 0.00000 0.00327 0.00326 1.02096 D2 3.09416 0.00166 0.00000 0.00397 0.00397 3.09813 D3 -1.09713 0.00254 0.00000 0.00605 0.00605 -1.09108 D4 -3.11018 -0.00116 0.00000 -0.00277 -0.00279 -3.11296 D5 -1.03371 -0.00087 0.00000 -0.00208 -0.00207 -1.03579 D6 1.05818 0.00000 0.00000 0.00000 0.00000 1.05818 D7 -1.06386 -0.00142 0.00000 -0.00337 -0.00338 -1.06724 D8 1.01261 -0.00112 0.00000 -0.00268 -0.00267 1.00994 D9 3.10450 -0.00025 0.00000 -0.00060 -0.00059 3.10391 D10 -2.91141 -0.00069 0.00000 -0.00165 -0.00163 -2.91304 D11 1.19802 0.00038 0.00000 0.00091 0.00090 1.19892 D12 -0.82873 0.00019 0.00000 0.00046 0.00045 -0.82828 D13 -1.23692 0.00128 0.00000 0.00305 0.00307 -1.23385 D14 1.77940 0.00202 0.00000 0.00481 0.00479 1.78418 D15 0.90956 -0.00366 0.00000 -0.00873 -0.00870 0.90086 D16 -2.35730 -0.00292 0.00000 -0.00696 -0.00699 -2.36430 D17 2.96827 0.00005 0.00000 0.00012 0.00014 2.96842 D18 -0.29860 0.00079 0.00000 0.00188 0.00186 -0.29674 D19 0.04444 0.00089 0.00000 0.00213 0.00214 0.04658 D20 -3.07139 -0.00224 0.00000 -0.00534 -0.00542 -3.07681 D21 -0.01248 -0.00001 0.00000 -0.00002 -0.00005 -0.01252 D22 -3.09396 -0.00215 0.00000 -0.00513 -0.00515 -3.09911 D23 -0.01966 0.00103 0.00000 0.00246 0.00247 -0.01719 D24 -3.12812 0.00045 0.00000 0.00107 0.00108 -3.12704 D25 3.10319 0.00171 0.00000 0.00407 0.00408 3.10727 D26 -0.00527 0.00112 0.00000 0.00268 0.00269 -0.00258 D27 -0.00118 -0.00094 0.00000 -0.00223 -0.00222 -0.00340 D28 3.08180 0.00121 0.00000 0.00288 0.00287 3.08467 D29 -3.12390 -0.00163 0.00000 -0.00388 -0.00387 -3.12777 D30 -0.04092 0.00051 0.00000 0.00123 0.00122 -0.03969 D31 -3.11221 -0.00075 0.00000 -0.00179 -0.00179 -3.11400 D32 0.00945 -0.00000 0.00000 -0.00001 -0.00001 0.00944 D33 3.07200 -0.00069 0.00000 -0.00164 -0.00162 3.07038 D34 0.05465 -0.00023 0.00000 -0.00055 -0.00058 0.05407 D35 -0.09927 -0.00039 0.00000 -0.00094 -0.00090 -0.10017 D36 -3.11663 0.00007 0.00000 0.00016 0.00014 -3.11648 D37 -3.07464 -0.00253 0.00000 -0.00604 -0.00601 -3.08065 D38 0.04137 0.00080 0.00000 0.00190 0.00186 0.04323 D39 -0.06521 -0.00094 0.00000 -0.00223 -0.00222 -0.06743 D40 3.05079 0.00239 0.00000 0.00571 0.00566 3.05645 D41 -0.19410 0.00179 0.00000 0.00426 0.00425 -0.18984 D42 -3.12606 0.00114 0.00000 0.00273 0.00272 -3.12334 D43 3.00390 -0.00026 0.00000 -0.00061 -0.00060 3.00330 D44 0.07194 -0.00090 0.00000 -0.00214 -0.00214 0.06980 D45 -0.07252 0.00061 0.00000 0.00146 0.00148 -0.07105 D46 3.10223 0.00003 0.00000 0.00008 0.00009 3.10232 D47 -3.00252 0.00015 0.00000 0.00037 0.00037 -3.00215 D48 0.17224 -0.00043 0.00000 -0.00102 -0.00102 0.17122 D49 -0.00845 -0.00016 0.00000 -0.00038 -0.00037 -0.00882 D50 3.05129 0.00257 0.00000 0.00613 0.00613 3.05742 D51 0.03861 -0.00015 0.00000 -0.00036 -0.00038 0.03823 D52 -3.01981 -0.00281 0.00000 -0.00671 -0.00673 -3.02654 D53 -3.13522 0.00035 0.00000 0.00083 0.00082 -3.13440 D54 0.08954 -0.00231 0.00000 -0.00551 -0.00552 0.08402 D55 3.01490 0.00368 0.00000 0.00878 0.00878 3.02368 D56 -0.00200 -0.00086 0.00000 -0.00206 -0.00212 -0.00413 D57 -0.09352 0.00306 0.00000 0.00730 0.00730 -0.08622 D58 -3.11042 -0.00149 0.00000 -0.00354 -0.00361 -3.11403 D59 -3.06907 -0.00303 0.00000 -0.00722 -0.00725 -3.07631 D60 0.06001 -0.00177 0.00000 -0.00423 -0.00425 0.05576 D61 -0.00811 -0.00060 0.00000 -0.00144 -0.00143 -0.00954 D62 3.12097 0.00065 0.00000 0.00155 0.00156 3.12253 D63 -0.07085 0.00286 0.00000 0.00683 0.00683 -0.06401 D64 -3.13478 0.00050 0.00000 0.00120 0.00117 -3.13361 D65 3.08366 0.00156 0.00000 0.00372 0.00373 3.08739 D66 0.01972 -0.00080 0.00000 -0.00191 -0.00194 0.01778 D67 0.01548 -0.00068 0.00000 -0.00163 -0.00164 0.01385 D68 -3.11287 -0.00186 0.00000 -0.00443 -0.00442 -3.11729 D69 3.02501 0.00479 0.00000 0.01141 0.01134 3.03635 D70 -0.10334 0.00362 0.00000 0.00862 0.00856 -0.09478 D71 1.71140 0.00414 0.00000 0.00988 0.00989 1.72129 D72 -1.30341 -0.00066 0.00000 -0.00157 -0.00158 -1.30499 D73 0.06710 -0.00221 0.00000 -0.00528 -0.00529 0.06181 D74 -3.08809 -0.00101 0.00000 -0.00242 -0.00244 -3.09053 D75 3.12897 0.00042 0.00000 0.00100 0.00098 3.12995 D76 -0.02621 0.00162 0.00000 0.00386 0.00383 -0.02238 D77 2.10694 -0.00690 0.00000 -0.01644 -0.01648 2.09046 D78 -0.15686 0.00318 0.00000 0.00759 0.00776 -0.14910 D79 -2.18523 0.00060 0.00000 0.00142 0.00129 -2.18394 D80 2.98323 0.00251 0.00000 0.00597 0.00574 2.98897 D81 0.86182 0.00373 0.00000 0.00889 0.00866 0.87047 D82 -1.19722 0.00505 0.00000 0.01205 0.01181 -1.18540 D83 -1.05826 -0.00447 0.00000 -0.01066 -0.01058 -1.06884 D84 3.10351 -0.00325 0.00000 -0.00774 -0.00766 3.09585 D85 1.04448 -0.00192 0.00000 -0.00458 -0.00451 1.03997 D86 0.98168 -0.00159 0.00000 -0.00378 -0.00363 0.97805 D87 -1.13973 -0.00036 0.00000 -0.00087 -0.00071 -1.14045 D88 3.08442 0.00096 0.00000 0.00229 0.00245 3.08686 D89 1.02707 0.00010 0.00000 0.00024 0.00024 1.02731 D90 -1.05118 -0.00112 0.00000 -0.00268 -0.00268 -1.05387 D91 -3.13495 -0.00056 0.00000 -0.00134 -0.00135 -3.13629 D92 1.06998 -0.00179 0.00000 -0.00426 -0.00427 1.06572 D93 -1.14317 0.00261 0.00000 0.00623 0.00624 -1.13693 D94 3.06176 0.00139 0.00000 0.00331 0.00332 3.06508 Item Value Threshold Converged? Maximum Force 0.020975 0.000450 NO RMS Force 0.003450 0.000300 NO Maximum Displacement 0.192954 0.001800 NO RMS Displacement 0.042283 0.001200 NO Predicted change in Energy=-5.635155D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 7.027302 -5.425672 2.321895 2 6 0 6.929077 -5.983521 3.726797 3 8 0 6.886346 -6.467544 1.407843 4 7 0 5.426046 -2.107725 1.894640 5 6 0 3.768668 -3.840333 1.799499 6 6 0 4.721499 -4.750556 1.954778 7 7 0 6.040896 -4.376906 2.061295 8 6 0 6.420559 -3.037478 2.074703 9 1 0 7.990960 -4.960288 2.191788 10 1 0 7.688120 -6.736228 3.900534 11 1 0 7.082109 -5.183275 4.442228 12 1 0 5.957197 -6.428621 3.911077 13 1 0 7.146418 -6.162427 0.548515 14 6 0 4.200069 -2.463295 1.773417 15 8 0 7.568991 -2.735252 2.256295 16 7 0 3.251358 -1.531642 1.548482 17 1 0 4.547109 -5.806148 1.979224 18 8 0 2.455764 -4.194320 1.652073 19 1 0 3.504112 -0.573055 1.645559 20 6 0 1.901903 -1.872620 1.431577 21 6 0 1.530665 -3.214210 1.464138 22 6 0 0.227946 -3.582004 1.216136 23 6 0 0.927290 -0.908364 1.246627 24 6 0 -0.726187 -2.610107 0.942674 25 1 0 -0.022969 -4.626287 1.231176 26 6 0 -0.387291 -1.272947 0.993621 27 8 0 1.336041 0.386486 1.188127 28 1 0 -1.739413 -2.915123 0.758875 29 1 0 -1.117482 -0.501861 0.831880 30 6 0 1.496903 0.986096 -0.082231 31 6 0 0.602831 2.203618 -0.295944 32 1 0 1.404253 0.253362 -0.875860 33 1 0 2.514681 1.366525 -0.101004 34 7 0 0.920523 2.925319 -1.514897 35 1 0 0.705725 2.873692 0.549327 36 1 0 -0.448661 1.941269 -0.351430 37 1 0 0.830823 2.335720 -2.320341 38 1 0 1.863819 3.264719 -1.506095 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514791 0.000000 3 O 1.393146 2.369314 0.000000 4 N 3.708820 4.542873 4.623578 0.000000 5 C 3.661269 4.277373 4.095796 2.399559 0.000000 6 C 2.430491 3.087662 2.816691 2.735793 1.326840 7 N 1.463154 2.478704 2.347883 2.356904 2.349354 8 C 2.476431 3.415725 3.525197 1.373288 2.784392 9 H 1.078029 2.128580 2.026465 3.847623 4.385880 10 H 2.155537 1.083005 2.632212 5.528438 5.306850 11 H 2.134847 1.084276 3.300781 4.323396 4.445942 12 H 2.162529 1.084723 2.670396 4.797738 3.993452 13 H 1.924026 3.190725 0.948251 4.605686 4.285589 14 C 4.131556 4.863658 4.835674 1.282242 1.443268 15 O 2.745194 3.622585 3.887914 2.262034 3.984008 16 N 5.478996 6.171702 6.131561 2.276173 2.379218 17 H 2.532497 2.959602 2.497189 3.802370 2.121956 18 O 4.781616 5.245594 4.985705 3.638035 1.367757 19 H 6.034748 6.733133 6.800074 2.472060 3.281584 20 C 6.299727 6.887672 6.779275 3.562203 2.737166 21 C 5.986596 6.475458 6.266631 4.072301 2.348011 22 C 7.131133 7.548235 7.259296 5.445558 3.597743 23 C 7.666317 8.241960 8.151124 4.700765 4.120139 24 C 8.363388 8.816708 8.546746 6.245686 4.738283 25 H 7.178789 7.510070 7.152627 6.039462 3.913723 26 C 8.601490 9.120800 8.947693 5.941681 4.951051 27 O 8.213225 8.848948 8.822238 4.842354 4.915023 28 H 9.252091 9.662626 9.351180 7.299702 5.681362 29 H 9.633357 10.157571 9.999118 6.820998 5.996344 30 C 8.802040 9.622514 9.317895 5.377538 5.656522 31 C 10.311788 11.101040 10.843178 6.830061 7.137419 32 H 8.607889 9.518763 8.968792 5.424502 5.431975 33 H 8.506946 9.389469 9.097291 4.952682 5.682937 34 N 11.034164 11.955982 11.504752 7.566783 8.054266 35 H 10.582238 11.281695 11.233691 6.993269 7.484830 36 H 10.830905 11.570015 11.296261 7.480064 7.472569 37 H 10.962934 11.956854 11.316633 7.656784 7.984212 38 H 10.809161 11.771573 11.332862 7.288183 8.064562 6 7 8 9 10 6 C 0.000000 7 N 1.375416 0.000000 8 C 2.415745 1.392261 0.000000 9 H 3.284744 2.039636 2.485371 0.000000 10 H 4.065674 3.415047 4.315220 2.483040 0.000000 11 H 3.456462 2.720881 3.263015 2.437255 1.752811 12 H 2.858314 2.763736 3.884177 3.041078 1.758076 13 H 3.138661 2.588198 3.552665 2.204254 3.443650 14 C 2.352944 2.670847 2.313230 4.558604 5.911775 15 O 3.501510 2.251250 1.201338 2.265614 4.327300 16 N 3.561994 4.017465 3.547997 5.885006 7.232201 17 H 1.070179 2.069026 3.344318 3.552573 3.797688 18 O 2.352570 3.613028 4.151687 5.613947 6.236540 19 H 4.362243 4.591011 3.842292 6.299047 7.783029 20 C 4.062805 4.878448 4.710495 6.869370 7.951776 21 C 3.575263 4.695811 4.931033 6.731544 7.500326 22 C 4.701396 5.927609 6.275516 7.944555 8.532838 23 C 5.446094 6.232450 5.949356 8.197979 9.312145 24 C 5.939963 7.082817 7.248456 9.114401 9.827227 25 H 4.800939 6.125500 6.689911 8.078205 8.428417 26 C 6.254384 7.217761 7.115415 9.231857 10.173979 27 O 6.199862 6.751887 6.193696 8.595539 9.921649 28 H 6.822198 8.022862 8.266288 10.045701 10.646561 29 H 7.307941 8.232242 8.049598 10.231845 11.217067 30 C 6.888875 7.348766 6.714455 9.094143 10.669015 31 C 8.389858 8.856208 8.181382 10.587484 12.154530 32 H 6.637457 7.180858 6.685715 8.943005 10.543022 33 H 6.820188 7.077904 6.275733 8.676122 10.413039 34 N 9.241489 9.608843 8.870771 11.221114 12.979706 35 H 8.731030 9.128048 8.362298 10.823289 12.342406 36 H 8.765254 9.373096 8.823844 11.194939 12.632710 37 H 9.144906 9.560488 8.912509 11.174015 12.962332 38 H 9.186328 9.411093 8.561757 10.902612 12.773921 11 12 13 14 15 11 H 0.000000 12 H 1.760237 0.000000 13 H 4.015454 3.576581 0.000000 14 C 4.777760 4.835380 4.885175 0.000000 15 O 3.317857 4.356279 3.852351 3.414200 0.000000 16 N 6.031819 6.073206 6.133156 1.348564 4.537800 17 H 3.588953 2.471412 2.988356 3.367114 4.317284 18 O 5.492364 4.728132 5.205144 2.460442 5.351547 19 H 6.471286 6.740760 6.760989 2.018343 4.644495 20 C 6.845362 6.584108 6.832802 2.397357 5.791388 21 C 6.600361 5.992840 6.408356 2.790205 6.108870 22 C 7.742821 6.941919 7.414146 4.164112 7.462563 23 C 8.146688 7.929218 8.171297 3.661475 6.961978 24 C 8.935186 8.249854 8.645938 4.997968 8.399478 25 H 7.816855 6.796518 7.363821 4.775627 7.890801 26 C 9.109088 8.680153 8.992325 4.803008 8.187496 27 O 8.638790 8.672671 8.778260 4.082459 7.052368 28 H 9.825011 9.028779 9.462940 6.042424 9.429793 29 H 10.108587 9.729287 10.020696 5.745438 9.081398 30 C 9.472401 9.529888 9.133249 4.759079 7.495824 31 C 10.908597 10.994718 10.654687 6.245195 8.912561 32 H 9.490897 9.396434 8.727179 4.713331 7.533008 33 H 9.187069 9.418706 8.863407 4.584922 6.922967 34 N 11.798380 11.929186 11.207433 7.113761 9.511365 35 H 10.987613 11.198765 11.096575 6.495557 9.026539 36 H 11.421505 11.369215 11.142936 6.747285 9.641204 37 H 11.888910 11.913184 10.969757 7.151309 9.594960 38 H 11.575046 11.834794 10.999925 7.001672 9.094185 16 17 18 19 20 16 N 0.000000 17 H 4.487306 0.000000 18 O 2.780928 2.660591 0.000000 19 H 0.996091 5.346441 3.769965 0.000000 20 C 1.396769 4.771758 2.397014 2.074062 0.000000 21 C 2.408098 4.010286 1.360788 3.301985 1.392387 22 C 3.668168 4.917752 2.351200 4.468942 2.402195 23 C 2.425054 6.134173 3.646660 2.628991 1.383425 24 C 4.165448 6.252741 3.624609 4.747532 2.773043 25 H 4.516496 4.778834 2.551052 5.388943 3.365706 26 C 3.689791 6.772712 4.129278 4.007230 2.406620 27 O 2.734504 7.020364 4.738440 2.414642 2.341586 28 H 5.238826 7.026211 4.475897 5.810856 3.846885 29 H 4.545408 7.844708 5.203369 4.693216 3.369762 30 C 3.475103 7.725797 5.546525 3.073288 3.260045 31 C 4.936473 9.213581 6.939866 4.460581 4.613852 32 H 3.532063 7.399102 5.222835 3.383775 3.176747 33 H 3.415094 7.739855 5.830931 2.791313 3.635432 34 N 5.889107 10.079659 7.942035 5.376062 5.715333 35 H 5.185125 9.598982 7.364474 4.573047 4.973598 36 H 5.418571 9.508530 7.077794 5.092564 4.821827 37 H 5.981911 9.929102 7.814214 5.597840 5.738835 38 H 5.853271 10.081077 8.121680 5.229914 5.918075 21 22 23 24 25 21 C 0.000000 22 C 1.376173 0.000000 23 C 2.393386 2.763758 0.000000 24 C 2.393793 1.389149 2.392133 0.000000 25 H 2.112348 1.074110 3.837471 2.154700 0.000000 26 C 2.769195 2.399953 1.387464 1.380378 3.381428 27 O 3.616500 4.120385 1.359094 3.645902 5.193906 28 H 3.358610 2.127045 3.372875 1.073985 2.469278 29 H 3.843080 3.383062 2.125641 2.147111 4.285824 30 C 4.476044 4.915643 2.383129 4.350315 5.961032 31 C 5.771622 5.991690 3.488443 5.145134 7.026473 32 H 4.185168 4.524398 2.466182 4.005658 5.503412 33 H 4.939746 5.608205 3.083998 5.235083 6.642904 34 N 6.851331 7.091083 4.724742 6.276325 8.090603 35 H 6.211276 6.507605 3.852177 5.681298 7.566082 36 H 5.813173 5.781142 3.545058 4.739910 6.768948 37 H 6.753798 6.920231 4.822515 6.126398 7.862047 38 H 7.135110 7.547466 5.086177 6.871549 8.562745 26 27 28 29 30 26 C 0.000000 27 O 2.400297 0.000000 28 H 2.140112 4.532471 0.000000 29 H 1.074203 2.633600 2.493183 0.000000 30 C 3.132239 1.413937 5.138162 3.143982 0.000000 31 C 3.837945 2.458055 5.727151 3.398688 1.525581 32 H 3.005696 2.069400 4.753345 3.137815 1.084126 33 H 4.072648 2.002880 6.096656 4.189720 1.086716 34 N 5.062458 3.731577 6.808528 4.626704 2.478978 35 H 4.311229 2.644155 6.287526 3.846853 2.141926 36 H 3.484841 2.823605 5.146198 2.795788 2.184043 37 H 5.048626 4.045257 6.607498 4.667361 2.697088 38 H 5.648583 3.977639 7.503587 5.342416 2.711852 31 32 33 34 35 31 C 0.000000 32 H 2.186796 0.000000 33 H 2.096163 1.752879 0.000000 34 N 1.451767 2.789573 2.640127 0.000000 35 H 1.083545 3.063532 2.442704 2.076012 0.000000 36 H 1.085145 2.560731 3.028934 2.048579 1.735910 37 H 2.041473 2.598377 2.949605 1.002204 2.922337 38 H 2.044626 3.110734 2.449702 1.002536 2.391411 36 37 38 36 H 0.000000 37 H 2.381025 0.000000 38 H 2.903849 1.610315 0.000000 Stoichiometry C14H16N4O4 Framework group C1[X(C14H16N4O4)] Deg. of freedom 108 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.824632 -0.394599 0.303327 2 6 0 5.501375 0.259147 -0.883781 3 8 0 5.171943 0.296185 1.462227 4 7 0 1.391557 -1.613232 -0.392572 5 6 0 1.354868 0.745485 0.046737 6 6 0 2.666099 0.721188 0.248198 7 7 0 3.369935 -0.457144 0.159224 8 6 0 2.751517 -1.650071 -0.205298 9 1 0 5.155539 -1.417642 0.380983 10 1 0 6.577605 0.265944 -0.763024 11 1 0 5.269499 -0.301274 -1.782567 12 1 0 5.165766 1.281656 -1.019673 13 1 0 4.921823 -0.220485 2.216992 14 6 0 0.737156 -0.515688 -0.286277 15 8 0 3.403171 -2.647254 -0.360818 16 7 0 -0.604026 -0.518968 -0.427152 17 1 0 3.250148 1.577805 0.513487 18 8 0 0.631600 1.899843 0.169622 19 1 0 -1.036470 -1.346905 -0.773140 20 6 0 -1.353318 0.656620 -0.340444 21 6 0 -0.715278 1.851567 -0.018344 22 6 0 -1.449173 2.994032 0.205316 23 6 0 -2.723528 0.654817 -0.531198 24 6 0 -2.833797 2.959922 0.098591 25 1 0 -0.928665 3.895742 0.469329 26 6 0 -3.469188 1.802763 -0.304776 27 8 0 -3.311292 -0.538081 -0.811670 28 1 0 -3.389612 3.862891 0.269350 29 1 0 -4.534205 1.764510 -0.439638 30 6 0 -3.935905 -1.246068 0.240866 31 6 0 -5.425299 -1.484062 0.011816 32 1 0 -3.727446 -0.786156 1.200218 33 1 0 -3.481064 -2.233017 0.241848 34 7 0 -6.007360 -2.380321 0.994442 35 1 0 -5.571257 -1.900628 -0.977749 36 1 0 -6.001834 -0.565324 0.044478 37 1 0 -5.894847 -2.023097 1.924035 38 1 0 -5.570056 -3.282226 0.974182 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5820068 0.1358471 0.1153914 Standard basis: 6-31G(d) (6D, 7F) There are 362 symmetry adapted cartesian basis functions of A symmetry. There are 362 symmetry adapted basis functions of A symmetry. 362 basis functions, 680 primitive gaussians, 362 cartesian basis functions 80 alpha electrons 80 beta electrons nuclear repulsion energy 1794.0105345165 Hartrees. NAtoms= 38 NActive= 38 NUniq= 38 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 362 RedAO= T EigKep= 3.17D-04 NBF= 362 NBsUse= 362 1.00D-06 EigRej= -1.00D+00 NBFU= 362 Initial guess from the checkpoint file: "gau.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 0.003054 0.000389 -0.001283 Ang= 0.38 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1056.69948123 A.U. after 13 cycles NFock= 13 Conv=0.56D-08 -V/T= 2.0014 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.015571121 0.000572842 -0.003459672 2 6 -0.002941290 0.001258087 0.003926185 3 8 -0.005354743 -0.000971275 0.002162055 4 7 0.003921028 0.000876248 0.001082164 5 6 -0.001169460 0.000301529 0.000491498 6 6 0.008429759 -0.000373518 -0.000958847 7 7 -0.008241040 -0.004296268 0.002033110 8 6 0.002068762 0.004263008 0.005544851 9 1 -0.002230502 0.002570630 0.001345046 10 1 0.000065735 -0.000460510 -0.003238453 11 1 -0.000807338 0.000298438 -0.000510047 12 1 0.000036638 -0.000859925 -0.000254495 13 1 -0.000032154 -0.000450857 -0.000352121 14 6 -0.001311266 -0.001695259 -0.007361755 15 8 -0.003367820 -0.001290925 -0.002564363 16 7 -0.001539103 0.001584783 0.006362327 17 1 -0.004283040 0.000179316 -0.001305193 18 8 -0.000223932 0.000523852 0.002186437 19 1 0.000626193 -0.000085020 -0.000886689 20 6 -0.000943827 -0.006668256 0.003900293 21 6 0.001522023 0.004406424 -0.005328881 22 6 -0.002106864 -0.002049074 -0.001287421 23 6 0.001544770 0.000672871 -0.015553653 24 6 0.000656960 -0.003525591 0.010910440 25 1 -0.000037360 0.000217612 -0.001031044 26 6 0.000550213 0.001686657 -0.000013961 27 8 -0.005916689 0.001522790 0.007392129 28 1 -0.000348668 0.001578903 -0.001383821 29 1 -0.000005278 -0.000242273 -0.000487567 30 6 0.012470843 0.008878330 -0.000289258 31 6 -0.008049402 -0.001393419 -0.002273176 32 1 -0.003638880 -0.000115421 0.000984008 33 1 0.001500956 -0.003835616 -0.002431084 34 7 0.003273842 0.000051353 -0.000109381 35 1 0.001422013 -0.000321281 -0.000074141 36 1 0.000760398 -0.003999896 0.002358014 37 1 -0.001330047 0.000389189 -0.000081488 38 1 -0.000542552 0.000801524 0.000557955 ------------------------------------------------------------------- Cartesian Forces: Max 0.015571121 RMS 0.003868655 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009596985 RMS 0.001883161 Search for a local minimum. Step number 37 out of a maximum of 211 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 24 25 26 27 28 29 37 31 ITU= 0 0 0 0 0 0 1 -1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 -1 0 1 1 1 1 0 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.04770712 RMS(Int)= 0.00092483 Iteration 2 RMS(Cart)= 0.00170354 RMS(Int)= 0.00010557 Iteration 3 RMS(Cart)= 0.00000137 RMS(Int)= 0.00010557 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00010557 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86254 0.00008 0.00000 0.00041 0.00041 2.86295 R2 2.63266 0.00042 0.00000 0.00219 0.00219 2.63486 R3 2.76496 0.00143 0.00000 0.00747 0.00747 2.77243 R4 2.03718 -0.00105 0.00000 -0.00545 -0.00545 2.03173 R5 2.04658 -0.00015 0.00000 -0.00080 -0.00080 2.04578 R6 2.04898 -0.00023 0.00000 -0.00120 -0.00120 2.04778 R7 2.04983 0.00028 0.00000 0.00144 0.00144 2.05127 R8 1.79193 0.00017 0.00000 0.00086 0.00086 1.79279 R9 2.59514 -0.00184 0.00000 -0.00961 -0.00960 2.58554 R10 2.42309 0.00211 0.00000 0.01097 0.01097 2.43406 R11 2.50736 0.00106 0.00000 0.00550 0.00550 2.51286 R12 2.72738 -0.00040 0.00000 -0.00210 -0.00210 2.72528 R13 2.58469 -0.00007 0.00000 -0.00038 -0.00038 2.58431 R14 2.59916 -0.00246 0.00000 -0.01281 -0.01281 2.58635 R15 2.02235 0.00049 0.00000 0.00256 0.00256 2.02490 R16 2.63099 0.00269 0.00000 0.01400 0.01401 2.64500 R17 2.27020 -0.00393 0.00000 -0.02049 -0.02049 2.24971 R18 2.54842 -0.00032 0.00000 -0.00168 -0.00168 2.54674 R19 1.88234 -0.00001 0.00000 -0.00005 -0.00005 1.88229 R20 2.63951 0.00004 0.00000 0.00018 0.00019 2.63970 R21 2.57152 -0.00015 0.00000 -0.00079 -0.00079 2.57073 R22 2.63123 -0.00253 0.00000 -0.01318 -0.01319 2.61804 R23 2.61430 0.00135 0.00000 0.00702 0.00702 2.62132 R24 2.60059 0.00140 0.00000 0.00731 0.00730 2.60789 R25 2.62511 -0.00172 0.00000 -0.00895 -0.00895 2.61616 R26 2.02977 -0.00022 0.00000 -0.00113 -0.00113 2.02864 R27 2.62193 -0.00078 0.00000 -0.00404 -0.00403 2.61789 R28 2.56832 0.00161 0.00000 0.00839 0.00839 2.57670 R29 2.60854 0.00151 0.00000 0.00787 0.00788 2.61641 R30 2.02954 0.00012 0.00000 0.00061 0.00061 2.03015 R31 2.02995 -0.00010 0.00000 -0.00050 -0.00050 2.02944 R32 2.67195 0.00208 0.00000 0.01084 0.01084 2.68280 R33 2.88293 -0.00101 0.00000 -0.00524 -0.00524 2.87769 R34 2.04870 -0.00033 0.00000 -0.00173 -0.00173 2.04698 R35 2.05360 0.00010 0.00000 0.00055 0.00055 2.05414 R36 2.74344 0.00062 0.00000 0.00321 0.00321 2.74665 R37 2.04760 -0.00012 0.00000 -0.00063 -0.00063 2.04697 R38 2.05063 0.00011 0.00000 0.00057 0.00057 2.05120 R39 1.89389 -0.00004 0.00000 -0.00023 -0.00023 1.89366 R40 1.89452 -0.00023 0.00000 -0.00122 -0.00122 1.89330 A1 1.90343 -0.00242 0.00000 -0.01262 -0.01264 1.89080 A2 1.96648 0.00017 0.00000 0.00089 0.00083 1.96731 A3 1.90591 0.00092 0.00000 0.00478 0.00481 1.91072 A4 1.92942 -0.00082 0.00000 -0.00425 -0.00430 1.92511 A5 1.91145 0.00320 0.00000 0.01668 0.01671 1.92816 A6 1.84597 -0.00081 0.00000 -0.00421 -0.00421 1.84176 A7 1.93830 -0.00436 0.00000 -0.02270 -0.02273 1.91558 A8 1.90817 0.00032 0.00000 0.00167 0.00167 1.90983 A9 1.94634 0.00060 0.00000 0.00315 0.00313 1.94946 A10 1.88408 0.00236 0.00000 0.01231 0.01230 1.89639 A11 1.89179 0.00105 0.00000 0.00548 0.00544 1.89724 A12 1.89358 0.00018 0.00000 0.00092 0.00092 1.89450 A13 1.90307 0.00098 0.00000 0.00511 0.00511 1.90818 A14 2.11421 -0.00146 0.00000 -0.00762 -0.00761 2.10660 A15 2.02862 0.00076 0.00000 0.00396 0.00395 2.03256 A16 2.12280 -0.00047 0.00000 -0.00245 -0.00244 2.12035 A17 2.13164 -0.00028 0.00000 -0.00147 -0.00147 2.13018 A18 2.10781 -0.00061 0.00000 -0.00316 -0.00317 2.10464 A19 2.16797 -0.00413 0.00000 -0.02153 -0.02153 2.14644 A20 2.00701 0.00475 0.00000 0.02474 0.02474 2.03175 A21 2.05531 0.00383 0.00000 0.01995 0.01995 2.07525 A22 2.09905 -0.00370 0.00000 -0.01928 -0.01929 2.07976 A23 2.12197 -0.00006 0.00000 -0.00032 -0.00031 2.12166 A24 2.04047 0.00119 0.00000 0.00618 0.00618 2.04664 A25 2.14336 -0.00029 0.00000 -0.00152 -0.00155 2.14181 A26 2.09922 -0.00086 0.00000 -0.00448 -0.00451 2.09471 A27 2.15156 0.00016 0.00000 0.00083 0.00082 2.15237 A28 2.09073 0.00022 0.00000 0.00115 0.00113 2.09186 A29 2.03967 -0.00029 0.00000 -0.00153 -0.00154 2.03813 A30 2.06017 -0.00020 0.00000 -0.00106 -0.00106 2.05911 A31 2.12349 -0.00029 0.00000 -0.00153 -0.00153 2.12196 A32 2.08086 0.00059 0.00000 0.00307 0.00306 2.08393 A33 2.07264 0.00062 0.00000 0.00324 0.00324 2.07587 A34 2.08385 0.00111 0.00000 0.00580 0.00581 2.08966 A35 2.11960 -0.00187 0.00000 -0.00973 -0.00974 2.10986 A36 2.07930 0.00077 0.00000 0.00401 0.00400 2.08330 A37 2.11291 -0.00082 0.00000 -0.00427 -0.00429 2.10863 A38 2.06682 -0.00044 0.00000 -0.00228 -0.00230 2.06453 A39 2.10097 0.00142 0.00000 0.00738 0.00734 2.10831 A40 2.09287 -0.00190 0.00000 -0.00988 -0.00990 2.08297 A41 2.06968 0.00127 0.00000 0.00659 0.00660 2.07628 A42 2.12059 0.00064 0.00000 0.00334 0.00334 2.12393 A43 2.10449 -0.00148 0.00000 -0.00772 -0.00780 2.09669 A44 2.04647 0.00216 0.00000 0.01126 0.01118 2.05765 A45 2.12640 -0.00022 0.00000 -0.00112 -0.00122 2.12518 A46 2.09652 0.00113 0.00000 0.00590 0.00588 2.10240 A47 2.07485 0.00124 0.00000 0.00647 0.00645 2.08130 A48 2.10953 -0.00222 0.00000 -0.01159 -0.01162 2.09791 A49 2.08735 0.00039 0.00000 0.00201 0.00202 2.08937 A50 2.07474 0.00005 0.00000 0.00024 0.00023 2.07496 A51 2.12105 -0.00042 0.00000 -0.00220 -0.00221 2.11884 A52 2.06794 -0.00263 0.00000 -0.01371 -0.01371 2.05423 A53 1.97972 -0.00960 0.00000 -0.05000 -0.05010 1.92963 A54 1.94053 0.00243 0.00000 0.01268 0.01191 1.95244 A55 1.84474 0.00336 0.00000 0.01752 0.01817 1.86291 A56 1.96791 -0.00114 0.00000 -0.00596 -0.00639 1.96152 A57 1.84115 0.00755 0.00000 0.03935 0.03972 1.88087 A58 1.87968 -0.00159 0.00000 -0.00826 -0.00838 1.87130 A59 1.96721 0.00287 0.00000 0.01498 0.01503 1.98223 A60 1.90562 -0.00100 0.00000 -0.00523 -0.00527 1.90034 A61 1.96286 -0.00437 0.00000 -0.02277 -0.02286 1.94000 A62 1.90370 -0.00127 0.00000 -0.00663 -0.00660 1.89711 A63 1.86429 0.00248 0.00000 0.01292 0.01304 1.87733 A64 1.85606 0.00129 0.00000 0.00674 0.00663 1.86269 A65 1.94201 0.00032 0.00000 0.00164 0.00164 1.94365 A66 1.94639 0.00013 0.00000 0.00068 0.00068 1.94707 A67 1.86548 0.00065 0.00000 0.00336 0.00336 1.86883 D1 1.02096 0.00140 0.00000 0.00731 0.00730 1.02826 D2 3.09813 0.00185 0.00000 0.00962 0.00961 3.10774 D3 -1.09108 0.00266 0.00000 0.01386 0.01384 -1.07724 D4 -3.11296 -0.00128 0.00000 -0.00667 -0.00666 -3.11962 D5 -1.03579 -0.00084 0.00000 -0.00436 -0.00435 -1.04014 D6 1.05818 -0.00002 0.00000 -0.00012 -0.00012 1.05807 D7 -1.06724 -0.00159 0.00000 -0.00827 -0.00825 -1.07549 D8 1.00994 -0.00114 0.00000 -0.00595 -0.00595 1.00399 D9 3.10391 -0.00033 0.00000 -0.00171 -0.00171 3.10220 D10 -2.91304 -0.00117 0.00000 -0.00611 -0.00606 -2.91910 D11 1.19892 0.00084 0.00000 0.00436 0.00432 1.20324 D12 -0.82828 0.00040 0.00000 0.00206 0.00205 -0.82623 D13 -1.23385 0.00060 0.00000 0.00311 0.00312 -1.23073 D14 1.78418 0.00120 0.00000 0.00625 0.00624 1.79043 D15 0.90086 -0.00301 0.00000 -0.01570 -0.01569 0.88517 D16 -2.36430 -0.00241 0.00000 -0.01256 -0.01257 -2.37686 D17 2.96842 -0.00010 0.00000 -0.00053 -0.00052 2.96790 D18 -0.29674 0.00050 0.00000 0.00261 0.00260 -0.29413 D19 0.04658 0.00073 0.00000 0.00380 0.00380 0.05038 D20 -3.07681 -0.00159 0.00000 -0.00827 -0.00827 -3.08508 D21 -0.01252 -0.00001 0.00000 -0.00004 -0.00004 -0.01257 D22 -3.09911 -0.00191 0.00000 -0.00997 -0.00998 -3.10908 D23 -0.01719 0.00099 0.00000 0.00516 0.00516 -0.01203 D24 -3.12704 0.00053 0.00000 0.00276 0.00279 -3.12425 D25 3.10727 0.00154 0.00000 0.00803 0.00802 3.11529 D26 -0.00258 0.00108 0.00000 0.00564 0.00566 0.00308 D27 -0.00340 -0.00089 0.00000 -0.00463 -0.00463 -0.00803 D28 3.08467 0.00098 0.00000 0.00511 0.00510 3.08977 D29 -3.12777 -0.00144 0.00000 -0.00751 -0.00750 -3.13527 D30 -0.03969 0.00043 0.00000 0.00223 0.00222 -0.03747 D31 -3.11400 -0.00064 0.00000 -0.00331 -0.00331 -3.11731 D32 0.00944 -0.00004 0.00000 -0.00021 -0.00023 0.00922 D33 3.07038 0.00001 0.00000 0.00006 0.00008 3.07047 D34 0.05407 -0.00033 0.00000 -0.00173 -0.00175 0.05232 D35 -0.10017 0.00028 0.00000 0.00148 0.00153 -0.09864 D36 -3.11648 -0.00006 0.00000 -0.00031 -0.00030 -3.11679 D37 -3.08065 -0.00154 0.00000 -0.00803 -0.00800 -3.08865 D38 0.04323 0.00072 0.00000 0.00375 0.00376 0.04699 D39 -0.06743 -0.00065 0.00000 -0.00338 -0.00338 -0.07081 D40 3.05645 0.00161 0.00000 0.00839 0.00838 3.06482 D41 -0.18984 0.00160 0.00000 0.00836 0.00836 -0.18148 D42 -3.12334 0.00102 0.00000 0.00534 0.00534 -3.11801 D43 3.00330 -0.00019 0.00000 -0.00101 -0.00100 3.00230 D44 0.06980 -0.00077 0.00000 -0.00404 -0.00402 0.06578 D45 -0.07105 0.00068 0.00000 0.00352 0.00354 -0.06751 D46 3.10232 0.00014 0.00000 0.00072 0.00073 3.10305 D47 -3.00215 0.00018 0.00000 0.00095 0.00096 -3.00119 D48 0.17122 -0.00035 0.00000 -0.00185 -0.00184 0.16937 D49 -0.00882 -0.00002 0.00000 -0.00011 -0.00008 -0.00890 D50 3.05742 0.00246 0.00000 0.01281 0.01279 3.07021 D51 0.03823 -0.00027 0.00000 -0.00143 -0.00146 0.03677 D52 -3.02654 -0.00272 0.00000 -0.01417 -0.01422 -3.04077 D53 -3.13440 0.00020 0.00000 0.00105 0.00105 -3.13335 D54 0.08402 -0.00224 0.00000 -0.01170 -0.01172 0.07230 D55 3.02368 0.00348 0.00000 0.01812 0.01810 3.04178 D56 -0.00413 -0.00102 0.00000 -0.00530 -0.00538 -0.00951 D57 -0.08622 0.00294 0.00000 0.01530 0.01527 -0.07095 D58 -3.11403 -0.00156 0.00000 -0.00812 -0.00820 -3.12223 D59 -3.07631 -0.00284 0.00000 -0.01481 -0.01485 -3.09117 D60 0.05576 -0.00169 0.00000 -0.00882 -0.00886 0.04689 D61 -0.00954 -0.00048 0.00000 -0.00250 -0.00250 -0.01205 D62 3.12253 0.00067 0.00000 0.00349 0.00348 3.12601 D63 -0.06401 0.00267 0.00000 0.01389 0.01389 -0.05012 D64 -3.13361 0.00043 0.00000 0.00223 0.00215 -3.13147 D65 3.08739 0.00148 0.00000 0.00771 0.00772 3.09511 D66 0.01778 -0.00076 0.00000 -0.00396 -0.00403 0.01376 D67 0.01385 -0.00075 0.00000 -0.00389 -0.00390 0.00995 D68 -3.11729 -0.00177 0.00000 -0.00921 -0.00921 -3.12650 D69 3.03635 0.00411 0.00000 0.02141 0.02130 3.05766 D70 -0.09478 0.00309 0.00000 0.01609 0.01599 -0.07879 D71 1.72129 0.00358 0.00000 0.01864 0.01872 1.74001 D72 -1.30499 -0.00089 0.00000 -0.00465 -0.00472 -1.30971 D73 0.06181 -0.00204 0.00000 -0.01063 -0.01065 0.05116 D74 -3.09053 -0.00099 0.00000 -0.00515 -0.00518 -3.09571 D75 3.12995 0.00039 0.00000 0.00204 0.00197 3.13193 D76 -0.02238 0.00144 0.00000 0.00752 0.00744 -0.01494 D77 2.09046 -0.00516 0.00000 -0.02687 -0.02682 2.06364 D78 -0.14910 0.00235 0.00000 0.01226 0.01234 -0.13676 D79 -2.18394 0.00107 0.00000 0.00556 0.00542 -2.17852 D80 2.98897 0.00246 0.00000 0.01280 0.01247 3.00144 D81 0.87047 0.00288 0.00000 0.01498 0.01465 0.88513 D82 -1.18540 0.00459 0.00000 0.02393 0.02348 -1.16192 D83 -1.06884 -0.00342 0.00000 -0.01782 -0.01760 -1.08644 D84 3.09585 -0.00300 0.00000 -0.01564 -0.01542 3.08042 D85 1.03997 -0.00128 0.00000 -0.00669 -0.00660 1.03338 D86 0.97805 -0.00129 0.00000 -0.00674 -0.00651 0.97154 D87 -1.14045 -0.00088 0.00000 -0.00456 -0.00433 -1.14478 D88 3.08686 0.00084 0.00000 0.00439 0.00450 3.09136 D89 1.02731 0.00010 0.00000 0.00053 0.00059 1.02790 D90 -1.05387 -0.00101 0.00000 -0.00527 -0.00522 -1.05909 D91 -3.13629 -0.00017 0.00000 -0.00087 -0.00086 -3.13716 D92 1.06572 -0.00128 0.00000 -0.00667 -0.00667 1.05904 D93 -1.13693 0.00200 0.00000 0.01043 0.01038 -1.12656 D94 3.06508 0.00089 0.00000 0.00463 0.00457 3.06964 Item Value Threshold Converged? Maximum Force 0.009597 0.000450 NO RMS Force 0.001883 0.000300 NO Maximum Displacement 0.261538 0.001800 NO RMS Displacement 0.047924 0.001200 NO Predicted change in Energy=-3.325709D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 7.035620 -5.442410 2.349610 2 6 0 6.930110 -6.000203 3.754239 3 8 0 6.897124 -6.496530 1.447533 4 7 0 5.452850 -2.120761 1.892745 5 6 0 3.778849 -3.843120 1.788106 6 6 0 4.721957 -4.765473 1.955558 7 7 0 6.036396 -4.403638 2.075929 8 6 0 6.428061 -3.059952 2.089906 9 1 0 7.990119 -4.963564 2.224824 10 1 0 7.700720 -6.744152 3.911347 11 1 0 7.069684 -5.199803 4.471285 12 1 0 5.962366 -6.458482 3.932376 13 1 0 7.154174 -6.205066 0.582075 14 6 0 4.220517 -2.470584 1.758400 15 8 0 7.568902 -2.774018 2.274314 16 7 0 3.278792 -1.534617 1.527424 17 1 0 4.512868 -5.816171 1.977919 18 8 0 2.463745 -4.185756 1.635422 19 1 0 3.537904 -0.577571 1.622650 20 6 0 1.928550 -1.870426 1.403655 21 6 0 1.545587 -3.201386 1.438931 22 6 0 0.236150 -3.566413 1.200966 23 6 0 0.965818 -0.890487 1.211227 24 6 0 -0.704659 -2.585332 0.938373 25 1 0 -0.025223 -4.607418 1.221413 26 6 0 -0.351359 -1.247053 0.972382 27 8 0 1.378825 0.407921 1.158497 28 1 0 -1.725410 -2.870495 0.762625 29 1 0 -1.077679 -0.472353 0.812264 30 6 0 1.525418 1.002263 -0.122419 31 6 0 0.578908 2.185460 -0.274452 32 1 0 1.410853 0.277286 -0.919057 33 1 0 2.542482 1.382009 -0.176765 34 7 0 0.801629 2.956003 -1.486566 35 1 0 0.696704 2.840653 0.580059 36 1 0 -0.456770 1.860574 -0.278531 37 1 0 0.698000 2.387109 -2.304972 38 1 0 1.725419 3.342955 -1.512292 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515007 0.000000 3 O 1.394307 2.359729 0.000000 4 N 3.707728 4.549454 4.629417 0.000000 5 C 3.671454 4.295245 4.108554 2.404111 0.000000 6 C 2.442654 3.104151 2.825951 2.744568 1.329748 7 N 1.467105 2.482835 2.348602 2.363390 2.343831 8 C 2.472384 3.415719 3.527426 1.368207 2.778985 9 H 1.075144 2.130106 2.036862 3.824859 4.379602 10 H 2.139139 1.082582 2.603357 5.522991 5.320265 11 H 2.135772 1.083641 3.294595 4.329379 4.457536 12 H 2.165508 1.085487 2.655121 4.820324 4.025637 13 H 1.928699 3.186659 0.948706 4.614533 4.292566 14 C 4.135951 4.876831 4.844493 1.288048 1.442154 15 O 2.722201 3.606453 3.871944 2.247225 3.967856 16 N 5.482754 6.183226 6.141603 2.281130 2.376384 17 H 2.577232 3.005368 2.535523 3.814037 2.113704 18 O 4.794923 5.265931 5.002983 3.642138 1.367556 19 H 6.035657 6.742083 6.808018 2.474147 3.278604 20 C 6.303655 6.898978 6.788924 3.566870 2.731836 21 C 5.999332 6.495161 6.284664 4.079265 2.349724 22 C 7.146436 7.566481 7.281138 5.457328 3.601669 23 C 7.671924 8.255234 8.164800 4.702286 4.118735 24 C 8.370568 8.824973 8.564101 6.248325 4.733489 25 H 7.198996 7.532045 7.179050 6.053382 3.921257 26 C 8.606116 9.129674 8.962326 5.941319 4.946068 27 O 8.224625 8.866719 8.843451 4.850879 4.922182 28 H 9.267628 9.677957 9.378984 7.305251 5.682823 29 H 9.637973 10.165482 10.014577 6.821472 5.991677 30 C 8.832161 9.657831 9.356916 5.407299 5.675015 31 C 10.332436 11.116349 10.874835 6.855333 7.130046 32 H 8.662396 9.576469 9.032414 5.476732 5.469359 33 H 8.552401 9.444635 9.147275 5.002250 5.717631 34 N 11.140567 12.051471 11.623871 7.669884 8.112669 35 H 10.579334 11.273487 11.241917 6.997120 7.458674 36 H 10.787799 11.516121 11.265001 7.449099 7.398891 37 H 11.096483 12.078917 11.464269 7.781408 8.066019 38 H 10.967915 11.921399 11.503154 7.439099 8.169998 6 7 8 9 10 6 C 0.000000 7 N 1.368636 0.000000 8 C 2.416121 1.399675 0.000000 9 H 3.285214 2.037822 2.466165 0.000000 10 H 4.075943 3.408334 4.302400 2.469536 0.000000 11 H 3.468335 2.727507 3.265212 2.439180 1.759759 12 H 2.883175 2.770245 3.893786 3.043403 1.761796 13 H 3.142382 2.593486 3.562659 2.222331 3.416633 14 C 2.357293 2.671131 2.308788 4.543391 5.916957 15 O 3.488925 2.245794 1.190497 2.230243 4.296420 16 N 3.564331 4.017029 3.544140 5.868616 7.237113 17 H 1.071533 2.079902 3.358161 3.588757 3.842095 18 O 2.353313 3.606295 4.146057 5.611880 6.257087 19 H 4.364784 4.592028 3.838431 6.278676 7.784209 20 C 4.060667 4.872732 4.704414 6.854520 7.959879 21 C 3.578072 4.692392 4.927709 6.727176 7.519953 22 C 4.704213 5.925316 6.275865 7.945084 8.553596 23 C 5.447764 6.229022 5.942622 8.182796 9.322819 24 C 5.935979 7.074044 7.240648 9.105500 9.837925 25 H 4.806211 6.124945 6.692817 8.085752 8.455269 26 C 6.251756 7.210080 7.106053 9.217447 10.182907 27 O 6.210946 6.759124 6.195841 8.584819 9.934622 28 H 6.825143 8.020034 8.262969 10.045421 10.666378 29 H 7.305736 8.225686 8.041403 10.217204 11.224975 30 C 6.913945 7.376004 6.740317 9.104560 10.696382 31 C 8.393645 8.872693 8.204701 10.596272 12.164666 32 H 6.682533 7.230259 6.735235 8.979824 10.592253 33 H 6.862103 7.124309 6.321909 8.701188 10.457274 34 N 9.318712 9.708680 8.979955 11.321146 13.070116 35 H 8.714804 9.123031 8.363326 10.807634 12.329729 36 H 8.701429 9.324433 8.787603 11.143859 12.575414 37 H 9.246825 9.685298 9.045386 11.301612 13.079015 38 H 9.314066 9.563972 8.722837 11.054897 12.917810 11 12 13 14 15 11 H 0.000000 12 H 1.760923 0.000000 13 H 4.017916 3.564989 0.000000 14 C 4.788124 4.864518 4.892489 0.000000 15 O 3.310639 4.348034 3.848086 3.401459 0.000000 16 N 6.039103 6.101623 6.142098 1.347676 4.527583 17 H 3.624099 2.516646 3.012659 3.365503 4.322255 18 O 5.503189 4.762524 5.214143 2.458290 5.335150 19 H 6.477131 6.767419 6.769706 2.016901 4.636593 20 C 6.850281 6.611834 6.838950 2.395651 5.778243 21 C 6.610937 6.027758 6.419700 2.791305 6.095969 22 C 7.749848 6.972389 7.429979 4.169743 7.453135 23 C 8.152016 7.960698 8.181463 3.659122 6.948278 24 C 8.930696 8.271310 8.659716 4.994294 8.382849 25 H 7.826256 6.828394 7.382748 4.783380 7.882937 26 C 9.107054 8.705381 9.003736 4.797593 8.170507 27 O 8.649105 8.709233 8.798780 4.089118 7.048889 28 H 9.825147 9.056648 9.486779 6.041982 9.416940 29 H 10.105282 9.753515 10.033962 5.740991 9.066345 30 C 9.502980 9.580740 9.171957 4.781392 7.518532 31 C 10.917614 11.018019 10.694330 6.250804 8.941625 32 H 9.543409 9.466955 8.789768 4.755394 7.578235 33 H 9.242303 9.489675 8.911075 4.626353 6.967442 34 N 11.887038 12.026249 11.338399 7.187937 9.631892 35 H 10.972941 11.199961 11.114133 6.481896 9.034497 36 H 11.360334 11.320059 11.123024 6.692162 9.612902 37 H 12.003218 12.035885 11.128463 7.246813 9.737370 38 H 11.719346 11.986003 11.181344 7.121809 9.268335 16 17 18 19 20 16 N 0.000000 17 H 4.478571 0.000000 18 O 2.775698 2.640922 0.000000 19 H 0.996065 5.340385 3.764702 0.000000 20 C 1.396868 4.751566 2.387656 2.075922 0.000000 21 C 2.406231 3.991537 1.360370 3.299619 1.385409 22 C 3.673205 4.894424 2.352555 4.473542 2.404511 23 C 2.421721 6.118149 3.644520 2.623511 1.387142 24 C 4.161594 6.224273 3.617460 4.743277 2.767918 25 H 4.522418 4.756853 2.558156 5.394120 3.367724 26 C 3.683579 6.748974 4.123154 3.999677 2.402618 27 O 2.742159 7.016624 4.744089 2.418316 2.356516 28 H 5.235602 7.005003 4.476685 5.805138 3.842198 29 H 4.540781 7.821084 5.196983 4.687365 3.367753 30 C 3.497437 7.734813 5.557518 3.096972 3.277768 31 C 4.937115 9.196484 6.913221 4.470905 4.592145 32 H 3.571758 7.425981 5.249065 3.422776 3.205569 33 H 3.457329 7.767811 5.855786 2.840548 3.667830 34 N 5.948625 10.135433 7.969577 5.444315 5.737399 35 H 5.167946 9.563353 7.321656 4.565486 4.938626 36 H 5.361270 9.419198 6.982172 5.051382 4.737074 37 H 6.060336 10.009504 7.864293 5.681601 5.778821 38 H 5.953448 10.190242 8.193577 5.336992 5.976902 21 22 23 24 25 21 C 0.000000 22 C 1.380035 0.000000 23 C 2.393374 2.773644 0.000000 24 C 2.386145 1.384412 2.395296 0.000000 25 H 2.119359 1.073511 3.846797 2.151878 0.000000 26 C 2.763239 2.403507 1.385330 1.384547 3.385327 27 O 3.624024 4.135558 1.363532 3.653618 5.208545 28 H 3.356531 2.127008 3.371111 1.074308 2.473465 29 H 3.836907 3.383850 2.123649 2.149355 4.286471 30 C 4.484294 4.928120 2.382072 4.355383 5.973182 31 C 5.734829 5.947973 3.437789 5.087135 6.981818 32 H 4.204691 4.544057 2.469790 4.014975 5.523067 33 H 4.961027 5.630648 3.094613 5.246643 6.664927 34 N 6.857510 7.077041 4.701120 6.233428 8.076025 35 H 6.161534 6.453536 3.793705 5.615471 7.510411 36 H 5.708113 5.667560 3.436782 4.616100 6.653645 37 H 6.779859 6.924545 4.814355 6.100156 7.866502 38 H 7.181257 7.570935 5.090833 6.859710 8.587568 26 27 28 29 30 26 C 0.000000 27 O 2.401481 0.000000 28 H 2.137190 4.532219 0.000000 29 H 1.073936 2.632331 2.484574 0.000000 30 C 3.127347 1.419675 5.133171 3.134364 0.000000 31 C 3.768572 2.419267 5.652265 3.314996 1.522810 32 H 3.001090 2.081903 4.751077 3.122855 1.083213 33 H 4.075147 2.021353 6.097635 4.185977 1.087005 34 N 5.004147 3.717826 6.737423 4.535420 2.490355 35 H 4.238123 2.591922 6.206221 3.765416 2.135396 36 H 3.351602 2.746754 5.007641 2.649133 2.165673 37 H 5.004931 4.046766 6.551753 4.587670 2.714029 38 H 5.617364 3.983423 7.462603 5.274229 2.729576 31 32 33 34 35 31 C 0.000000 32 H 2.179169 0.000000 33 H 2.123841 1.746996 0.000000 34 N 1.453465 2.805128 2.687677 0.000000 35 H 1.083210 3.054211 2.471300 2.072500 0.000000 36 H 1.085448 2.530828 3.038897 2.059826 1.740183 37 H 2.043980 2.623027 2.990251 1.002081 2.920464 38 H 2.046101 3.138344 2.509289 1.001890 2.385057 36 37 38 36 H 0.000000 37 H 2.391066 0.000000 38 H 2.912314 1.611699 0.000000 Stoichiometry C14H16N4O4 Framework group C1[X(C14H16N4O4)] Deg. of freedom 108 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.842320 -0.392913 0.292829 2 6 0 5.518204 0.254238 -0.898650 3 8 0 5.202299 0.314666 1.439057 4 7 0 1.409643 -1.627009 -0.371236 5 6 0 1.357868 0.738779 0.053165 6 6 0 2.673164 0.729295 0.248443 7 7 0 3.381919 -0.438204 0.160255 8 6 0 2.766523 -1.643697 -0.196346 9 1 0 5.156232 -1.418329 0.369753 10 1 0 6.591959 0.242472 -0.761193 11 1 0 5.277526 -0.303205 -1.796207 12 1 0 5.195795 1.281916 -1.033605 13 1 0 4.954438 -0.184308 2.206932 14 6 0 0.746392 -0.527967 -0.265049 15 8 0 3.421913 -2.626949 -0.341133 16 7 0 -0.594123 -0.537313 -0.403475 17 1 0 3.231117 1.607359 0.505107 18 8 0 0.627180 1.889182 0.166649 19 1 0 -1.023273 -1.370514 -0.740744 20 6 0 -1.346042 0.637155 -0.322968 21 6 0 -0.719738 1.834208 -0.016099 22 6 0 -1.454619 2.984750 0.185638 23 6 0 -2.720002 0.617431 -0.512722 24 6 0 -2.832986 2.939356 0.064636 25 1 0 -0.940077 3.892978 0.436225 26 6 0 -3.466136 1.767500 -0.313312 27 8 0 -3.308451 -0.580757 -0.790735 28 1 0 -3.402812 3.837962 0.212769 29 1 0 -4.530240 1.726155 -0.452276 30 6 0 -3.946573 -1.265930 0.276417 31 6 0 -5.433294 -1.432378 -0.008023 32 1 0 -3.760020 -0.788972 1.230911 33 1 0 -3.504219 -2.257878 0.320485 34 7 0 -6.116772 -2.284324 0.950938 35 1 0 -5.555636 -1.855686 -0.997562 36 1 0 -5.940824 -0.472911 -0.013794 37 1 0 -6.032114 -1.925965 1.882913 38 1 0 -5.736518 -3.211233 0.956477 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5947812 0.1345988 0.1147753 Standard basis: 6-31G(d) (6D, 7F) There are 362 symmetry adapted cartesian basis functions of A symmetry. There are 362 symmetry adapted basis functions of A symmetry. 362 basis functions, 680 primitive gaussians, 362 cartesian basis functions 80 alpha electrons 80 beta electrons nuclear repulsion energy 1793.8047255299 Hartrees. NAtoms= 38 NActive= 38 NUniq= 38 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 362 RedAO= T EigKep= 3.11D-04 NBF= 362 NBsUse= 362 1.00D-06 EigRej= -1.00D+00 NBFU= 362 Initial guess from the checkpoint file: "gau.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 0.003713 0.000566 0.000738 Ang= 0.44 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1056.70172737 A.U. after 13 cycles NFock= 13 Conv=0.89D-08 -V/T= 2.0014 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005619289 -0.001739346 -0.003231964 2 6 -0.001965807 0.001730727 0.001976953 3 8 -0.003407481 0.000333437 0.001272164 4 7 -0.006887734 0.000266450 -0.000003677 5 6 0.001233577 0.000054605 0.000664829 6 6 0.001299422 0.000302093 -0.001438557 7 7 -0.000672502 -0.001069769 0.002969053 8 6 -0.013030471 -0.003473053 0.000646101 9 1 -0.000320371 0.001710751 0.000103017 10 1 -0.000245121 -0.000665620 -0.000708469 11 1 -0.000083745 0.000016068 0.000180387 12 1 0.000711957 -0.000670321 -0.000835355 13 1 -0.000040434 -0.000211416 0.000230353 14 6 0.003345631 -0.000515716 -0.005297394 15 8 0.016323275 0.003495708 0.001598880 16 7 0.000370863 0.000453948 0.005788066 17 1 -0.001178579 0.000485454 -0.000704087 18 8 -0.001018294 -0.001002160 0.001431841 19 1 0.000124242 0.000058530 -0.000879735 20 6 -0.000923353 0.002360282 0.002566213 21 6 0.000797751 -0.001253417 -0.004170700 22 6 0.000893190 0.000011055 -0.000222697 23 6 0.000709784 0.000803505 -0.012397366 24 6 -0.001945648 0.000358493 0.008183227 25 1 0.000303078 -0.000103173 -0.000809651 26 6 0.000615022 0.000365359 0.000271730 27 8 -0.001900853 -0.005965919 0.002193449 28 1 -0.000033493 0.000782343 -0.001088936 29 1 -0.000320318 -0.000442702 -0.000372470 30 6 0.007132324 0.008507517 0.002828488 31 6 -0.003729514 0.001558712 -0.004808781 32 1 -0.003537535 -0.002048222 0.001893322 33 1 0.000050705 -0.001947537 -0.000257738 34 7 0.001115280 -0.001152958 0.000247028 35 1 0.000538288 -0.000415043 0.000273599 36 1 0.001175576 -0.001940194 0.001343229 37 1 -0.001020507 0.000332932 -0.000117804 38 1 -0.000097496 0.000628599 0.000683452 ------------------------------------------------------------------- Cartesian Forces: Max 0.016323275 RMS 0.003239571 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016729695 RMS 0.001628004 Search for a local minimum. Step number 38 out of a maximum of 211 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 24 25 26 27 28 29 38 31 ITU= 0 0 0 0 0 0 0 1 -1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 -1 0 1 1 1 1 0 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00947001 RMS(Int)= 0.00002878 Iteration 2 RMS(Cart)= 0.00005360 RMS(Int)= 0.00000673 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000673 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86295 0.00053 0.00000 0.00158 0.00158 2.86453 R2 2.63486 -0.00072 0.00000 -0.00216 -0.00216 2.63270 R3 2.77243 -0.00036 0.00000 -0.00109 -0.00109 2.77134 R4 2.03173 0.00047 0.00000 0.00139 0.00139 2.03312 R5 2.04578 0.00018 0.00000 0.00054 0.00054 2.04632 R6 2.04778 0.00012 0.00000 0.00036 0.00036 2.04814 R7 2.05127 -0.00049 0.00000 -0.00146 -0.00146 2.04981 R8 1.79279 -0.00029 0.00000 -0.00085 -0.00085 1.79194 R9 2.58554 0.00327 0.00000 0.00978 0.00978 2.59531 R10 2.43406 -0.00354 0.00000 -0.01058 -0.01058 2.42348 R11 2.51286 -0.00101 0.00000 -0.00303 -0.00303 2.50983 R12 2.72528 -0.00077 0.00000 -0.00230 -0.00230 2.72298 R13 2.58431 0.00093 0.00000 0.00279 0.00279 2.58710 R14 2.58635 0.00003 0.00000 0.00009 0.00009 2.58644 R15 2.02490 -0.00026 0.00000 -0.00078 -0.00078 2.02413 R16 2.64500 0.00106 0.00000 0.00317 0.00317 2.64817 R17 2.24971 0.01673 0.00000 0.05000 0.05000 2.29971 R18 2.54674 -0.00014 0.00000 -0.00042 -0.00042 2.54632 R19 1.88229 0.00000 0.00000 0.00001 0.00001 1.88230 R20 2.63970 0.00056 0.00000 0.00168 0.00168 2.64137 R21 2.57073 0.00037 0.00000 0.00110 0.00110 2.57182 R22 2.61804 0.00104 0.00000 0.00309 0.00309 2.62114 R23 2.62132 -0.00040 0.00000 -0.00120 -0.00119 2.62012 R24 2.60789 -0.00021 0.00000 -0.00062 -0.00062 2.60726 R25 2.61616 0.00083 0.00000 0.00248 0.00248 2.61864 R26 2.02864 0.00001 0.00000 0.00003 0.00003 2.02867 R27 2.61789 -0.00061 0.00000 -0.00182 -0.00182 2.61607 R28 2.57670 -0.00257 0.00000 -0.00769 -0.00769 2.56901 R29 2.61641 -0.00051 0.00000 -0.00153 -0.00153 2.61488 R30 2.03015 0.00000 0.00000 0.00001 0.00001 2.03016 R31 2.02944 -0.00005 0.00000 -0.00014 -0.00014 2.02930 R32 2.68280 -0.00024 0.00000 -0.00071 -0.00071 2.68209 R33 2.87769 0.00072 0.00000 0.00217 0.00217 2.87986 R34 2.04698 0.00035 0.00000 0.00105 0.00105 2.04803 R35 2.05414 -0.00062 0.00000 -0.00185 -0.00185 2.05229 R36 2.74665 -0.00078 0.00000 -0.00233 -0.00233 2.74432 R37 2.04697 0.00002 0.00000 0.00007 0.00007 2.04704 R38 2.05120 -0.00055 0.00000 -0.00163 -0.00163 2.04957 R39 1.89366 0.00001 0.00000 0.00004 0.00004 1.89370 R40 1.89330 0.00014 0.00000 0.00040 0.00040 1.89370 A1 1.89080 -0.00069 0.00000 -0.00205 -0.00206 1.88874 A2 1.96731 -0.00056 0.00000 -0.00167 -0.00168 1.96563 A3 1.91072 0.00071 0.00000 0.00213 0.00213 1.91285 A4 1.92511 -0.00087 0.00000 -0.00261 -0.00262 1.92250 A5 1.92816 0.00161 0.00000 0.00482 0.00482 1.93299 A6 1.84176 -0.00010 0.00000 -0.00031 -0.00031 1.84145 A7 1.91558 -0.00079 0.00000 -0.00237 -0.00237 1.91320 A8 1.90983 0.00071 0.00000 0.00211 0.00211 1.91194 A9 1.94946 -0.00068 0.00000 -0.00204 -0.00204 1.94742 A10 1.89639 0.00043 0.00000 0.00128 0.00128 1.89767 A11 1.89724 -0.00003 0.00000 -0.00008 -0.00009 1.89715 A12 1.89450 0.00041 0.00000 0.00122 0.00122 1.89571 A13 1.90818 0.00021 0.00000 0.00062 0.00062 1.90880 A14 2.10660 0.00102 0.00000 0.00306 0.00306 2.10966 A15 2.03256 0.00014 0.00000 0.00042 0.00041 2.03298 A16 2.12035 -0.00028 0.00000 -0.00083 -0.00082 2.11953 A17 2.13018 0.00014 0.00000 0.00043 0.00043 2.13060 A18 2.10464 0.00075 0.00000 0.00223 0.00223 2.10687 A19 2.14644 -0.00173 0.00000 -0.00517 -0.00517 2.14128 A20 2.03175 0.00099 0.00000 0.00296 0.00296 2.03471 A21 2.07525 -0.00103 0.00000 -0.00306 -0.00307 2.07219 A22 2.07976 0.00162 0.00000 0.00485 0.00485 2.08461 A23 2.12166 -0.00054 0.00000 -0.00161 -0.00161 2.12005 A24 2.04664 -0.00163 0.00000 -0.00486 -0.00485 2.04179 A25 2.14181 0.00138 0.00000 0.00411 0.00411 2.14593 A26 2.09471 0.00025 0.00000 0.00076 0.00076 2.09547 A27 2.15237 0.00024 0.00000 0.00073 0.00072 2.15310 A28 2.09186 -0.00074 0.00000 -0.00222 -0.00222 2.08964 A29 2.03813 0.00055 0.00000 0.00165 0.00165 2.03977 A30 2.05911 0.00016 0.00000 0.00048 0.00048 2.05959 A31 2.12196 -0.00005 0.00000 -0.00016 -0.00016 2.12180 A32 2.08393 -0.00001 0.00000 -0.00003 -0.00003 2.08390 A33 2.07587 -0.00048 0.00000 -0.00143 -0.00143 2.07444 A34 2.08966 -0.00041 0.00000 -0.00123 -0.00123 2.08843 A35 2.10986 0.00049 0.00000 0.00148 0.00148 2.11134 A36 2.08330 -0.00007 0.00000 -0.00021 -0.00021 2.08309 A37 2.10863 0.00029 0.00000 0.00086 0.00086 2.10949 A38 2.06453 0.00023 0.00000 0.00067 0.00067 2.06520 A39 2.10831 -0.00041 0.00000 -0.00121 -0.00122 2.10709 A40 2.08297 0.00009 0.00000 0.00027 0.00026 2.08323 A41 2.07628 -0.00019 0.00000 -0.00056 -0.00056 2.07572 A42 2.12393 0.00010 0.00000 0.00030 0.00030 2.12424 A43 2.09669 0.00061 0.00000 0.00182 0.00181 2.09849 A44 2.05765 -0.00139 0.00000 -0.00414 -0.00417 2.05348 A45 2.12518 0.00109 0.00000 0.00325 0.00323 2.12841 A46 2.10240 0.00013 0.00000 0.00038 0.00037 2.10277 A47 2.08130 0.00085 0.00000 0.00253 0.00253 2.08383 A48 2.09791 -0.00087 0.00000 -0.00261 -0.00262 2.09529 A49 2.08937 -0.00013 0.00000 -0.00038 -0.00038 2.08899 A50 2.07496 0.00065 0.00000 0.00194 0.00194 2.07691 A51 2.11884 -0.00052 0.00000 -0.00155 -0.00155 2.11729 A52 2.05423 0.00075 0.00000 0.00223 0.00223 2.05646 A53 1.92963 0.00090 0.00000 0.00270 0.00268 1.93230 A54 1.95244 -0.00268 0.00000 -0.00802 -0.00804 1.94440 A55 1.86291 0.00031 0.00000 0.00093 0.00089 1.86380 A56 1.96152 -0.00163 0.00000 -0.00486 -0.00487 1.95665 A57 1.88087 0.00280 0.00000 0.00838 0.00837 1.88924 A58 1.87130 0.00062 0.00000 0.00186 0.00187 1.87317 A59 1.98223 0.00216 0.00000 0.00647 0.00648 1.98871 A60 1.90034 -0.00090 0.00000 -0.00268 -0.00269 1.89766 A61 1.94000 -0.00255 0.00000 -0.00763 -0.00764 1.93236 A62 1.89711 -0.00045 0.00000 -0.00136 -0.00135 1.89576 A63 1.87733 0.00107 0.00000 0.00321 0.00322 1.88055 A64 1.86269 0.00063 0.00000 0.00189 0.00187 1.86457 A65 1.94365 0.00053 0.00000 0.00158 0.00158 1.94523 A66 1.94707 -0.00032 0.00000 -0.00095 -0.00095 1.94612 A67 1.86883 0.00056 0.00000 0.00166 0.00166 1.87049 D1 1.02826 0.00088 0.00000 0.00264 0.00264 1.03090 D2 3.10774 0.00136 0.00000 0.00405 0.00405 3.11179 D3 -1.07724 0.00190 0.00000 0.00567 0.00567 -1.07157 D4 -3.11962 -0.00108 0.00000 -0.00322 -0.00322 -3.12284 D5 -1.04014 -0.00060 0.00000 -0.00181 -0.00180 -1.04195 D6 1.05807 -0.00006 0.00000 -0.00018 -0.00018 1.05788 D7 -1.07549 -0.00109 0.00000 -0.00325 -0.00324 -1.07873 D8 1.00399 -0.00061 0.00000 -0.00183 -0.00183 1.00216 D9 3.10220 -0.00007 0.00000 -0.00021 -0.00021 3.10199 D10 -2.91910 -0.00101 0.00000 -0.00301 -0.00301 -2.92211 D11 1.20324 0.00071 0.00000 0.00213 0.00213 1.20537 D12 -0.82623 0.00040 0.00000 0.00120 0.00120 -0.82503 D13 -1.23073 0.00001 0.00000 0.00002 0.00001 -1.23071 D14 1.79043 0.00050 0.00000 0.00150 0.00150 1.79193 D15 0.88517 -0.00188 0.00000 -0.00563 -0.00562 0.87954 D16 -2.37686 -0.00139 0.00000 -0.00414 -0.00414 -2.38100 D17 2.96790 -0.00048 0.00000 -0.00145 -0.00145 2.96645 D18 -0.29413 0.00001 0.00000 0.00004 0.00004 -0.29410 D19 0.05038 0.00035 0.00000 0.00105 0.00105 0.05142 D20 -3.08508 -0.00075 0.00000 -0.00223 -0.00224 -3.08732 D21 -0.01257 0.00009 0.00000 0.00027 0.00027 -0.01230 D22 -3.10908 -0.00139 0.00000 -0.00415 -0.00415 -3.11323 D23 -0.01203 0.00075 0.00000 0.00223 0.00223 -0.00980 D24 -3.12425 0.00047 0.00000 0.00140 0.00141 -3.12284 D25 3.11529 0.00117 0.00000 0.00349 0.00350 3.11879 D26 0.00308 0.00089 0.00000 0.00267 0.00267 0.00575 D27 -0.00803 -0.00068 0.00000 -0.00204 -0.00204 -0.01007 D28 3.08977 0.00072 0.00000 0.00216 0.00216 3.09193 D29 -3.13527 -0.00111 0.00000 -0.00330 -0.00331 -3.13858 D30 -0.03747 0.00030 0.00000 0.00090 0.00090 -0.03657 D31 -3.11731 -0.00052 0.00000 -0.00155 -0.00155 -3.11886 D32 0.00922 -0.00007 0.00000 -0.00021 -0.00021 0.00900 D33 3.07047 0.00036 0.00000 0.00108 0.00107 3.07154 D34 0.05232 -0.00030 0.00000 -0.00090 -0.00090 0.05142 D35 -0.09864 0.00057 0.00000 0.00172 0.00172 -0.09692 D36 -3.11679 -0.00009 0.00000 -0.00027 -0.00026 -3.11705 D37 -3.08865 -0.00068 0.00000 -0.00203 -0.00203 -3.09068 D38 0.04699 0.00039 0.00000 0.00117 0.00117 0.04815 D39 -0.07081 -0.00020 0.00000 -0.00059 -0.00059 -0.07140 D40 3.06482 0.00087 0.00000 0.00261 0.00261 3.06743 D41 -0.18148 0.00132 0.00000 0.00395 0.00395 -0.17753 D42 -3.11801 0.00079 0.00000 0.00235 0.00234 -3.11566 D43 3.00230 -0.00006 0.00000 -0.00017 -0.00017 3.00214 D44 0.06578 -0.00059 0.00000 -0.00177 -0.00177 0.06400 D45 -0.06751 0.00069 0.00000 0.00207 0.00207 -0.06544 D46 3.10305 0.00023 0.00000 0.00070 0.00070 3.10375 D47 -3.00119 0.00013 0.00000 0.00038 0.00038 -3.00081 D48 0.16937 -0.00033 0.00000 -0.00099 -0.00099 0.16838 D49 -0.00890 0.00012 0.00000 0.00035 0.00035 -0.00855 D50 3.07021 0.00209 0.00000 0.00624 0.00624 3.07645 D51 0.03677 -0.00042 0.00000 -0.00124 -0.00124 0.03553 D52 -3.04077 -0.00246 0.00000 -0.00735 -0.00734 -3.04811 D53 -3.13335 0.00004 0.00000 0.00013 0.00014 -3.13321 D54 0.07230 -0.00200 0.00000 -0.00597 -0.00597 0.06633 D55 3.04178 0.00293 0.00000 0.00874 0.00874 3.05052 D56 -0.00951 -0.00093 0.00000 -0.00278 -0.00276 -0.01227 D57 -0.07095 0.00247 0.00000 0.00739 0.00740 -0.06355 D58 -3.12223 -0.00138 0.00000 -0.00413 -0.00411 -3.12634 D59 -3.09117 -0.00233 0.00000 -0.00698 -0.00697 -3.09814 D60 0.04689 -0.00144 0.00000 -0.00430 -0.00430 0.04259 D61 -0.01205 -0.00034 0.00000 -0.00101 -0.00101 -0.01306 D62 3.12601 0.00056 0.00000 0.00166 0.00166 3.12767 D63 -0.05012 0.00218 0.00000 0.00651 0.00651 -0.04361 D64 -3.13147 0.00028 0.00000 0.00085 0.00084 -3.13062 D65 3.09511 0.00126 0.00000 0.00376 0.00376 3.09887 D66 0.01376 -0.00063 0.00000 -0.00190 -0.00190 0.01186 D67 0.00995 -0.00067 0.00000 -0.00202 -0.00202 0.00793 D68 -3.12650 -0.00149 0.00000 -0.00446 -0.00447 -3.13097 D69 3.05766 0.00320 0.00000 0.00957 0.00960 3.06725 D70 -0.07879 0.00239 0.00000 0.00713 0.00715 -0.07165 D71 1.74001 0.00283 0.00000 0.00847 0.00847 1.74848 D72 -1.30971 -0.00106 0.00000 -0.00316 -0.00316 -1.31287 D73 0.05116 -0.00167 0.00000 -0.00498 -0.00498 0.04618 D74 -3.09571 -0.00082 0.00000 -0.00246 -0.00246 -3.09817 D75 3.13193 0.00030 0.00000 0.00091 0.00090 3.13283 D76 -0.01494 0.00115 0.00000 0.00343 0.00342 -0.01152 D77 2.06364 -0.00252 0.00000 -0.00753 -0.00753 2.05611 D78 -0.13676 0.00096 0.00000 0.00286 0.00286 -0.13390 D79 -2.17852 0.00148 0.00000 0.00441 0.00441 -2.17410 D80 3.00144 0.00202 0.00000 0.00604 0.00605 3.00750 D81 0.88513 0.00181 0.00000 0.00540 0.00541 0.89053 D82 -1.16192 0.00307 0.00000 0.00918 0.00918 -1.15274 D83 -1.08644 -0.00206 0.00000 -0.00615 -0.00614 -1.09258 D84 3.08042 -0.00227 0.00000 -0.00680 -0.00678 3.07364 D85 1.03338 -0.00101 0.00000 -0.00301 -0.00301 1.03036 D86 0.97154 -0.00046 0.00000 -0.00137 -0.00138 0.97016 D87 -1.14478 -0.00067 0.00000 -0.00201 -0.00202 -1.14680 D88 3.09136 0.00059 0.00000 0.00177 0.00175 3.09311 D89 1.02790 0.00015 0.00000 0.00045 0.00046 1.02836 D90 -1.05909 -0.00070 0.00000 -0.00208 -0.00207 -1.06116 D91 -3.13716 0.00012 0.00000 0.00034 0.00035 -3.13681 D92 1.05904 -0.00073 0.00000 -0.00219 -0.00218 1.05686 D93 -1.12656 0.00119 0.00000 0.00355 0.00354 -1.12302 D94 3.06964 0.00034 0.00000 0.00102 0.00101 3.07065 Item Value Threshold Converged? Maximum Force 0.016730 0.000450 NO RMS Force 0.001628 0.000300 NO Maximum Displacement 0.057620 0.001800 NO RMS Displacement 0.009467 0.001200 NO Predicted change in Energy=-2.486157D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 7.035586 -5.445247 2.353910 2 6 0 6.920594 -6.003569 3.758485 3 8 0 6.888668 -6.498034 1.453373 4 7 0 5.450893 -2.119506 1.888962 5 6 0 3.785258 -3.842259 1.782747 6 6 0 4.727570 -4.762553 1.953261 7 7 0 6.042063 -4.402327 2.078337 8 6 0 6.433739 -3.056900 2.092634 9 1 0 7.993016 -4.969927 2.231774 10 1 0 7.685959 -6.753348 3.915483 11 1 0 7.061984 -5.205882 4.478481 12 1 0 5.949885 -6.456406 3.929553 13 1 0 7.147946 -6.210032 0.587916 14 6 0 4.225075 -2.470441 1.751505 15 8 0 7.599393 -2.763312 2.282474 16 7 0 3.283988 -1.534294 1.519950 17 1 0 4.514053 -5.811953 1.974961 18 8 0 2.469343 -4.187467 1.629613 19 1 0 3.543154 -0.577179 1.614418 20 6 0 1.932997 -1.870147 1.394487 21 6 0 1.550799 -3.202985 1.431480 22 6 0 0.240244 -3.567228 1.200486 23 6 0 0.969633 -0.892000 1.200663 24 6 0 -0.702945 -2.584834 0.944496 25 1 0 -0.021190 -4.608185 1.223403 26 6 0 -0.348399 -1.247549 0.970775 27 8 0 1.384716 0.401631 1.152102 28 1 0 -1.725505 -2.867069 0.774610 29 1 0 -1.076421 -0.473979 0.813446 30 6 0 1.527865 1.003988 -0.125037 31 6 0 0.577234 2.185850 -0.273167 32 1 0 1.403865 0.278593 -0.920640 33 1 0 2.546069 1.377210 -0.183478 34 7 0 0.786218 2.962377 -1.482427 35 1 0 0.698339 2.838979 0.582508 36 1 0 -0.454430 1.851219 -0.269312 37 1 0 0.679364 2.397922 -2.303511 38 1 0 1.707380 3.355843 -1.511717 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515842 0.000000 3 O 1.393165 2.357765 0.000000 4 N 3.713217 4.554237 4.629086 0.000000 5 C 3.668846 4.290121 4.097900 2.398645 0.000000 6 C 2.439985 3.099727 2.816403 2.740990 1.328145 7 N 1.466530 2.481671 2.345060 2.365717 2.343975 8 C 2.476830 3.419787 3.529450 1.373381 2.779797 9 H 1.075881 2.132920 2.039755 3.834685 4.379325 10 H 2.138369 1.082867 2.600547 5.529448 5.313988 11 H 2.138176 1.083831 3.294082 4.339002 4.456836 12 H 2.164218 1.084713 2.648493 4.818890 4.015987 13 H 1.927759 3.185408 0.948254 4.615746 4.282715 14 C 4.136585 4.876144 4.837882 1.282450 1.440937 15 O 2.741489 3.624726 3.891103 2.277145 3.995182 16 N 5.483204 6.181453 6.134889 2.274669 2.376349 17 H 2.576082 3.001518 2.526174 3.810410 2.108977 18 O 4.791366 5.257752 4.990011 3.637769 1.369032 19 H 6.036722 6.741648 6.802566 2.468524 3.278367 20 C 6.303828 6.895635 6.780817 3.561219 2.733284 21 C 5.996791 6.487906 6.273011 4.073567 2.350503 22 C 7.143809 7.556864 7.270152 5.451675 3.603025 23 C 7.671886 8.251335 8.156375 4.697044 4.119538 24 C 8.369783 8.816157 8.555973 6.243257 4.735794 25 H 7.195610 7.520778 7.167325 6.048155 3.922824 26 C 8.605636 9.123010 8.954085 5.935922 4.947620 27 O 8.219651 8.858090 8.831173 4.840753 4.916393 28 H 9.268111 9.669341 9.372758 7.300775 5.686461 29 H 9.638008 10.158832 10.007067 6.816914 5.993394 30 C 8.835881 9.657594 9.354673 5.403939 5.676404 31 C 10.336609 11.115711 10.873131 6.852988 7.131360 32 H 8.671868 9.580922 9.035578 5.479341 5.473641 33 H 8.552194 9.442004 9.140947 4.996002 5.713535 34 N 11.156175 12.061754 11.634354 7.677955 8.121495 35 H 10.579555 11.269159 11.236476 6.991436 7.457116 36 H 10.780540 11.502687 11.251610 7.436238 7.389288 37 H 11.117933 12.094867 11.480752 7.794324 8.079848 38 H 10.990543 11.939481 11.521127 7.453721 8.184359 6 7 8 9 10 6 C 0.000000 7 N 1.368684 0.000000 8 C 2.416545 1.401352 0.000000 9 H 3.283856 2.037629 2.471918 0.000000 10 H 4.070091 3.406582 4.307500 2.471791 0.000000 11 H 3.467386 2.728852 3.271862 2.443397 1.760955 12 H 2.875573 2.766720 3.894230 3.044086 1.761342 13 H 3.133302 2.590778 3.566022 2.225820 3.414287 14 C 2.355203 2.672161 2.310519 4.547028 5.916401 15 O 3.514642 2.270093 1.216956 2.242021 4.312146 16 N 3.562772 4.018008 3.545028 5.872411 7.235637 17 H 1.071121 2.081476 3.359964 3.588613 3.835731 18 O 2.352671 3.607193 4.148374 5.611221 6.246761 19 H 4.362913 4.592550 3.838383 6.283202 7.784779 20 C 4.060527 4.874834 4.706641 6.858099 7.955982 21 C 3.577203 4.693431 4.929662 6.727906 7.511028 22 C 4.704420 5.926982 6.278196 7.945854 8.541735 23 C 5.446988 6.230751 5.944650 8.186610 9.318513 24 C 5.937218 7.077005 7.243847 9.108539 9.827359 25 H 4.807000 6.126689 6.695383 8.085491 8.440922 26 C 6.251880 7.212304 7.108426 9.220923 10.175266 27 O 6.203654 6.754762 6.191823 8.584227 9.926513 28 H 6.828195 8.024451 8.267193 10.049626 10.655697 29 H 7.305981 8.228285 8.044272 10.221540 11.217505 30 C 6.914509 7.379775 6.743625 9.112650 10.696924 31 C 8.394199 8.876824 8.208660 10.605362 12.165033 32 H 6.687262 7.240010 6.745737 8.994531 10.597216 33 H 6.857207 7.123260 6.321076 8.705678 10.455904 34 N 9.328063 9.723262 8.994846 11.342605 13.082017 35 H 8.711886 9.123015 8.362816 10.812558 12.326731 36 H 8.691083 9.317870 8.781531 11.141939 12.562524 37 H 9.261776 9.705798 9.066091 11.328880 13.096336 38 H 9.329307 9.584736 8.743746 11.083383 12.938069 11 12 13 14 15 11 H 0.000000 12 H 1.761221 0.000000 13 H 4.018981 3.558453 0.000000 14 C 4.792399 4.858681 4.886886 0.000000 15 O 3.328274 4.367230 3.867197 3.428370 0.000000 16 N 6.042079 6.094291 6.136887 1.347455 4.551334 17 H 3.623104 2.509454 3.003290 3.361419 4.348344 18 O 5.499597 4.748893 5.202425 2.458786 5.363940 19 H 6.481505 6.761473 6.765890 2.016990 4.656023 20 C 6.851617 6.602706 6.832339 2.396130 5.804680 21 C 6.608251 6.014738 6.409523 2.791199 6.123969 22 C 7.743809 6.956663 7.421321 4.169586 7.481581 23 C 8.152939 7.950621 8.174869 3.659619 6.973223 24 C 8.924857 8.255894 8.654808 4.994971 8.411353 25 H 7.818192 6.811233 7.373349 4.783263 7.911920 26 C 9.104185 8.692235 8.998223 4.798091 8.196676 27 O 8.645251 8.694117 8.789040 4.083592 7.065183 28 H 9.818791 9.041493 9.484112 6.043264 9.446594 29 H 10.102328 9.740048 10.029625 5.742097 9.092240 30 C 9.506910 9.573476 9.172551 4.782051 7.540034 31 C 10.920982 11.009852 10.696101 6.251967 8.963048 32 H 9.552187 9.463133 8.796162 4.759913 7.609053 33 H 9.244699 9.479901 8.907220 4.622515 6.982902 34 N 11.901182 12.027737 11.353017 7.197192 9.663196 35 H 10.972437 11.188639 11.112249 6.480307 9.049867 36 H 11.350801 11.298776 11.113718 6.682680 9.626503 37 H 12.022940 12.042783 11.148981 7.260592 9.775295 38 H 11.741269 11.995270 11.203311 7.136736 9.303535 16 17 18 19 20 16 N 0.000000 17 H 4.474199 0.000000 18 O 2.777589 2.634210 0.000000 19 H 0.996072 5.336243 3.766627 0.000000 20 C 1.397755 4.747276 2.390172 2.076715 0.000000 21 C 2.407551 3.985343 1.360950 3.301182 1.387047 22 C 3.674134 4.889177 2.353238 4.474478 2.404814 23 C 2.422959 6.112969 3.645988 2.625513 1.386510 24 C 4.162982 6.220388 3.619562 4.744347 2.767934 25 H 4.523378 4.752087 2.558274 5.395039 3.368228 26 C 3.684841 6.744303 4.125150 4.000983 2.402484 27 O 2.736851 7.005603 4.739647 2.414676 2.349541 28 H 5.237064 7.003232 4.480092 5.805828 3.842230 29 H 4.542751 7.816424 5.198900 4.689636 3.368010 30 C 3.497546 7.732035 5.560250 3.096318 3.276239 31 C 4.937738 9.193339 6.915188 4.471465 4.590238 32 H 3.574619 7.426474 5.252116 3.425700 3.202636 33 H 3.452976 7.759889 5.853103 2.836591 3.662125 34 N 5.955936 10.140964 7.977341 5.451569 5.739776 35 H 5.166227 9.557051 7.321464 4.563765 4.935541 36 H 5.351535 9.404615 6.972810 5.042443 4.724045 37 H 6.071676 10.020590 7.876601 5.692337 5.784739 38 H 5.965747 10.202099 8.206708 5.348967 5.983970 21 22 23 24 25 21 C 0.000000 22 C 1.379705 0.000000 23 C 2.394093 2.772879 0.000000 24 C 2.387179 1.385725 2.393497 0.000000 25 H 2.118734 1.073528 3.846073 2.153259 0.000000 26 C 2.764586 2.404201 1.384367 1.383736 3.385965 27 O 3.619239 4.130860 1.359461 3.649713 5.203837 28 H 3.358345 2.129732 3.368410 1.074312 2.477415 29 H 3.838193 3.384021 2.123915 2.147643 4.286401 30 C 4.485743 4.930618 2.379889 4.358905 5.976148 31 C 5.735259 5.948372 3.435013 5.087336 6.982603 32 H 4.204217 4.543515 2.461457 4.014548 5.523432 33 H 4.957503 5.628468 3.090358 5.246543 6.662964 34 N 6.862006 7.080386 4.699876 6.235312 8.080027 35 H 6.160582 6.452228 3.791559 5.613589 7.509242 36 H 5.697246 5.657070 3.422576 4.605828 6.643778 37 H 6.788204 6.932088 4.815296 6.106405 7.874988 38 H 7.190629 7.578749 5.093667 6.865442 8.596195 26 27 28 29 30 26 C 0.000000 27 O 2.399243 0.000000 28 H 2.134888 4.527735 0.000000 29 H 1.073861 2.634118 2.479859 0.000000 30 C 3.128992 1.419299 5.136036 3.138063 0.000000 31 C 3.767283 2.422160 5.650880 3.315116 1.523956 32 H 2.996163 2.076479 4.749949 3.118531 1.083770 33 H 4.074262 2.020957 6.097391 4.188459 1.086025 34 N 5.002903 3.722414 6.736870 4.533101 2.495564 35 H 4.236287 2.595422 6.202492 3.765474 2.134462 36 H 3.339374 2.739376 4.996764 2.639277 2.160580 37 H 5.006666 4.052649 6.555788 4.587594 2.721903 38 H 5.619627 3.990916 7.465696 5.274795 2.736116 31 32 33 34 35 31 C 0.000000 32 H 2.177193 0.000000 33 H 2.130318 1.747855 0.000000 34 N 1.452232 2.810657 2.701314 0.000000 35 H 1.083247 3.051688 2.477420 2.070485 0.000000 36 H 1.084584 2.520047 3.038922 2.060468 1.740731 37 H 2.043943 2.632260 3.003495 1.002101 2.919589 38 H 2.044534 3.148168 2.526382 1.002104 2.381405 36 37 38 36 H 0.000000 37 H 2.392141 0.000000 38 H 2.912196 1.612875 0.000000 Stoichiometry C14H16N4O4 Framework group C1[X(C14H16N4O4)] Deg. of freedom 108 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.844119 -0.387224 0.291615 2 6 0 5.514261 0.265174 -0.901307 3 8 0 5.197075 0.327511 1.434193 4 7 0 1.405699 -1.625356 -0.365868 5 6 0 1.359075 0.735236 0.057131 6 6 0 2.673178 0.725776 0.249518 7 7 0 3.384503 -0.440080 0.159558 8 6 0 2.768383 -1.647397 -0.196208 9 1 0 5.163222 -1.411765 0.369124 10 1 0 6.588129 0.261510 -0.762044 11 1 0 5.277982 -0.292774 -1.799949 12 1 0 5.184202 1.290002 -1.033186 13 1 0 4.952733 -0.169436 2.203950 14 6 0 0.746696 -0.530491 -0.257866 15 8 0 3.437661 -2.652995 -0.343933 16 7 0 -0.593578 -0.540886 -0.396404 17 1 0 3.226759 1.606483 0.504870 18 8 0 0.629204 1.888025 0.169454 19 1 0 -1.022661 -1.374871 -0.731837 20 6 0 -1.346638 0.633956 -0.316631 21 6 0 -0.718400 1.832564 -0.012404 22 6 0 -1.452946 2.984505 0.180110 23 6 0 -2.720127 0.615255 -0.505285 24 6 0 -2.831990 2.940386 0.051562 25 1 0 -0.938055 3.893536 0.427117 26 6 0 -3.465359 1.766630 -0.317038 27 8 0 -3.302535 -0.581076 -0.784080 28 1 0 -3.403627 3.839185 0.191345 29 1 0 -4.529069 1.727281 -0.458994 30 6 0 -3.947822 -1.267210 0.277632 31 6 0 -5.435308 -1.429946 -0.011063 32 1 0 -3.767844 -0.781563 1.229637 33 1 0 -3.501347 -2.255860 0.329402 34 7 0 -6.131953 -2.274445 0.943131 35 1 0 -5.553094 -1.855637 -1.000173 36 1 0 -5.931543 -0.465617 -0.023051 37 1 0 -6.053741 -1.915702 1.875543 38 1 0 -5.758705 -3.204405 0.951657 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5943845 0.1345126 0.1146525 Standard basis: 6-31G(d) (6D, 7F) There are 362 symmetry adapted cartesian basis functions of A symmetry. There are 362 symmetry adapted basis functions of A symmetry. 362 basis functions, 680 primitive gaussians, 362 cartesian basis functions 80 alpha electrons 80 beta electrons nuclear repulsion energy 1792.8087531445 Hartrees. NAtoms= 38 NActive= 38 NUniq= 38 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 362 RedAO= T EigKep= 3.09D-04 NBF= 362 NBsUse= 362 1.00D-06 EigRej= -1.00D+00 NBFU= 362 Initial guess from the checkpoint file: "gau.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 0.000612 0.000130 0.000034 Ang= 0.07 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1056.70187283 A.U. after 12 cycles NFock= 12 Conv=0.71D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.006177327 -0.001391344 -0.001925028 2 6 -0.001039549 0.001985560 0.001434325 3 8 -0.003004035 -0.000123355 0.001131194 4 7 0.008840498 -0.001516265 0.002436468 5 6 -0.001529432 0.000370168 0.000188946 6 6 0.001391138 -0.000617508 -0.001267251 7 7 0.001775374 0.004617447 0.003248497 8 6 0.021264471 0.005837329 0.005407060 9 1 -0.000663618 0.001344769 -0.000000995 10 1 -0.000390946 -0.000476460 -0.000520516 11 1 -0.000054231 -0.000091986 -0.000032980 12 1 0.000271995 -0.000869869 -0.000607884 13 1 0.000197959 -0.000095892 -0.000304526 14 6 -0.002987285 -0.001585734 -0.005318163 15 8 -0.029604806 -0.007917779 -0.005564685 16 7 -0.001335628 0.000543782 0.005089896 17 1 -0.000580217 0.000121847 -0.000559269 18 8 0.000239308 -0.000173654 0.001265326 19 1 0.000168586 -0.000012472 -0.000814907 20 6 -0.000468979 -0.000138221 0.002418585 21 6 0.000926583 0.000052673 -0.003778474 22 6 0.000137430 0.000363203 -0.000197941 23 6 0.001502405 -0.000974193 -0.010882274 24 6 -0.001259379 -0.000572015 0.007426446 25 1 0.000175272 -0.000070167 -0.000769724 26 6 -0.000237290 0.000138739 0.000171586 27 8 -0.001433404 -0.001587431 0.002343988 28 1 0.000068604 0.000372902 -0.000946272 29 1 -0.000218106 -0.000258252 -0.000334599 30 6 0.005844485 0.006710663 0.000954120 31 6 -0.002744852 0.000963776 -0.002813805 32 1 -0.002861986 -0.001425023 0.001590444 33 1 0.000353094 -0.001222912 -0.000317267 34 7 0.001636377 -0.001322616 -0.000083017 35 1 0.000178830 -0.000318576 0.000336636 36 1 0.000458022 -0.001503509 0.001197042 37 1 -0.000870260 0.000333201 -0.000068171 38 1 -0.000323755 0.000509172 0.000467189 ------------------------------------------------------------------- Cartesian Forces: Max 0.029604806 RMS 0.004274383 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.031134995 RMS 0.002438796 Search for a local minimum. Step number 39 out of a maximum of 211 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 24 25 26 27 28 29 38 39 31 ITU= 0 0 0 0 0 0 0 0 1 -1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 -1 0 1 1 1 1 0 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00595908 RMS(Int)= 0.00000865 Iteration 2 RMS(Cart)= 0.00001712 RMS(Int)= 0.00000111 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000111 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86453 0.00014 0.00000 0.00023 0.00023 2.86476 R2 2.63270 -0.00007 0.00000 -0.00012 -0.00012 2.63258 R3 2.77134 0.00066 0.00000 0.00106 0.00106 2.77240 R4 2.03312 0.00000 0.00000 0.00001 0.00001 2.03313 R5 2.04632 -0.00002 0.00000 -0.00004 -0.00004 2.04629 R6 2.04814 -0.00010 0.00000 -0.00016 -0.00016 2.04799 R7 2.04981 0.00002 0.00000 0.00004 0.00004 2.04985 R8 1.79194 0.00030 0.00000 0.00049 0.00049 1.79243 R9 2.59531 -0.00531 0.00000 -0.00853 -0.00853 2.58678 R10 2.42348 0.00402 0.00000 0.00646 0.00646 2.42994 R11 2.50983 0.00073 0.00000 0.00117 0.00117 2.51100 R12 2.72298 -0.00037 0.00000 -0.00060 -0.00060 2.72238 R13 2.58710 -0.00066 0.00000 -0.00106 -0.00106 2.58603 R14 2.58644 0.00040 0.00000 0.00064 0.00064 2.58708 R15 2.02413 -0.00002 0.00000 -0.00002 -0.00002 2.02410 R16 2.64817 -0.00518 0.00000 -0.00831 -0.00831 2.63986 R17 2.29971 -0.03113 0.00000 -0.05000 -0.05000 2.24971 R18 2.54632 0.00036 0.00000 0.00058 0.00058 2.54690 R19 1.88230 -0.00005 0.00000 -0.00007 -0.00007 1.88223 R20 2.64137 -0.00020 0.00000 -0.00032 -0.00032 2.64106 R21 2.57182 0.00008 0.00000 0.00013 0.00013 2.57195 R22 2.62114 0.00001 0.00000 0.00002 0.00002 2.62116 R23 2.62012 0.00017 0.00000 0.00027 0.00027 2.62039 R24 2.60726 -0.00018 0.00000 -0.00029 -0.00029 2.60698 R25 2.61864 -0.00035 0.00000 -0.00057 -0.00057 2.61808 R26 2.02867 0.00001 0.00000 0.00001 0.00001 2.02869 R27 2.61607 0.00056 0.00000 0.00090 0.00090 2.61698 R28 2.56901 0.00103 0.00000 0.00165 0.00165 2.57066 R29 2.61488 0.00011 0.00000 0.00017 0.00017 2.61506 R30 2.03016 -0.00001 0.00000 -0.00002 -0.00002 2.03013 R31 2.02930 0.00001 0.00000 0.00002 0.00002 2.02932 R32 2.68209 0.00019 0.00000 0.00030 0.00030 2.68239 R33 2.87986 0.00009 0.00000 0.00015 0.00015 2.88001 R34 2.04803 0.00011 0.00000 0.00018 0.00018 2.04821 R35 2.05229 -0.00007 0.00000 -0.00012 -0.00012 2.05217 R36 2.74432 -0.00046 0.00000 -0.00073 -0.00073 2.74359 R37 2.04704 0.00009 0.00000 0.00015 0.00015 2.04719 R38 2.04957 0.00003 0.00000 0.00005 0.00005 2.04962 R39 1.89370 -0.00004 0.00000 -0.00006 -0.00006 1.89363 R40 1.89370 -0.00011 0.00000 -0.00018 -0.00018 1.89352 A1 1.88874 -0.00047 0.00000 -0.00075 -0.00075 1.88799 A2 1.96563 -0.00057 0.00000 -0.00092 -0.00092 1.96471 A3 1.91285 0.00063 0.00000 0.00101 0.00101 1.91386 A4 1.92250 -0.00061 0.00000 -0.00099 -0.00099 1.92151 A5 1.93299 0.00127 0.00000 0.00203 0.00203 1.93502 A6 1.84145 -0.00017 0.00000 -0.00028 -0.00028 1.84117 A7 1.91320 -0.00051 0.00000 -0.00082 -0.00082 1.91238 A8 1.91194 0.00046 0.00000 0.00074 0.00074 1.91268 A9 1.94742 -0.00049 0.00000 -0.00078 -0.00078 1.94664 A10 1.89767 0.00034 0.00000 0.00054 0.00054 1.89821 A11 1.89715 -0.00017 0.00000 -0.00027 -0.00027 1.89687 A12 1.89571 0.00039 0.00000 0.00063 0.00063 1.89634 A13 1.90880 0.00028 0.00000 0.00045 0.00045 1.90926 A14 2.10966 -0.00082 0.00000 -0.00132 -0.00132 2.10834 A15 2.03298 -0.00070 0.00000 -0.00113 -0.00113 2.03185 A16 2.11953 0.00042 0.00000 0.00067 0.00067 2.12020 A17 2.13060 0.00029 0.00000 0.00047 0.00047 2.13107 A18 2.10687 -0.00017 0.00000 -0.00027 -0.00027 2.10660 A19 2.14128 -0.00059 0.00000 -0.00095 -0.00095 2.14033 A20 2.03471 0.00077 0.00000 0.00123 0.00123 2.03594 A21 2.07219 0.00043 0.00000 0.00068 0.00068 2.07287 A22 2.08461 -0.00018 0.00000 -0.00029 -0.00029 2.08432 A23 2.12005 -0.00019 0.00000 -0.00030 -0.00030 2.11975 A24 2.04179 0.00282 0.00000 0.00453 0.00453 2.04632 A25 2.14593 -0.00096 0.00000 -0.00154 -0.00154 2.14438 A26 2.09547 -0.00186 0.00000 -0.00298 -0.00298 2.09248 A27 2.15310 -0.00094 0.00000 -0.00151 -0.00151 2.15158 A28 2.08964 0.00090 0.00000 0.00144 0.00144 2.09109 A29 2.03977 0.00008 0.00000 0.00013 0.00013 2.03991 A30 2.05959 0.00017 0.00000 0.00027 0.00027 2.05986 A31 2.12180 -0.00023 0.00000 -0.00036 -0.00036 2.12143 A32 2.08390 0.00015 0.00000 0.00024 0.00024 2.08413 A33 2.07444 -0.00027 0.00000 -0.00044 -0.00044 2.07401 A34 2.08843 -0.00010 0.00000 -0.00016 -0.00016 2.08827 A35 2.11134 -0.00003 0.00000 -0.00004 -0.00004 2.11130 A36 2.08309 0.00014 0.00000 0.00022 0.00022 2.08331 A37 2.10949 0.00026 0.00000 0.00041 0.00041 2.10990 A38 2.06520 -0.00026 0.00000 -0.00041 -0.00041 2.06478 A39 2.10709 0.00009 0.00000 0.00014 0.00014 2.10723 A40 2.08323 0.00011 0.00000 0.00017 0.00017 2.08340 A41 2.07572 -0.00008 0.00000 -0.00013 -0.00013 2.07559 A42 2.12424 -0.00003 0.00000 -0.00004 -0.00004 2.12419 A43 2.09849 -0.00027 0.00000 -0.00043 -0.00044 2.09806 A44 2.05348 -0.00004 0.00000 -0.00006 -0.00006 2.05342 A45 2.12841 0.00055 0.00000 0.00088 0.00088 2.12929 A46 2.10277 0.00011 0.00000 0.00018 0.00017 2.10294 A47 2.08383 0.00041 0.00000 0.00066 0.00066 2.08449 A48 2.09529 -0.00044 0.00000 -0.00071 -0.00071 2.09459 A49 2.08899 0.00001 0.00000 0.00001 0.00001 2.08900 A50 2.07691 0.00037 0.00000 0.00060 0.00060 2.07751 A51 2.11729 -0.00038 0.00000 -0.00061 -0.00061 2.11668 A52 2.05646 0.00074 0.00000 0.00118 0.00118 2.05764 A53 1.93230 -0.00032 0.00000 -0.00052 -0.00053 1.93178 A54 1.94440 -0.00173 0.00000 -0.00277 -0.00278 1.94162 A55 1.86380 0.00069 0.00000 0.00112 0.00111 1.86492 A56 1.95665 -0.00113 0.00000 -0.00181 -0.00182 1.95483 A57 1.88924 0.00226 0.00000 0.00362 0.00362 1.89287 A58 1.87317 0.00049 0.00000 0.00078 0.00078 1.87395 A59 1.98871 0.00064 0.00000 0.00103 0.00103 1.98974 A60 1.89766 -0.00037 0.00000 -0.00060 -0.00060 1.89706 A61 1.93236 -0.00165 0.00000 -0.00264 -0.00264 1.92971 A62 1.89576 0.00004 0.00000 0.00006 0.00006 1.89582 A63 1.88055 0.00114 0.00000 0.00184 0.00184 1.88238 A64 1.86457 0.00020 0.00000 0.00033 0.00032 1.86489 A65 1.94523 0.00046 0.00000 0.00074 0.00074 1.94596 A66 1.94612 -0.00004 0.00000 -0.00007 -0.00007 1.94605 A67 1.87049 0.00039 0.00000 0.00062 0.00062 1.87112 D1 1.03090 0.00069 0.00000 0.00111 0.00111 1.03200 D2 3.11179 0.00107 0.00000 0.00172 0.00172 3.11351 D3 -1.07157 0.00156 0.00000 0.00250 0.00250 -1.06907 D4 -3.12284 -0.00079 0.00000 -0.00126 -0.00126 -3.12410 D5 -1.04195 -0.00040 0.00000 -0.00065 -0.00065 -1.04259 D6 1.05788 0.00008 0.00000 0.00013 0.00013 1.05802 D7 -1.07873 -0.00094 0.00000 -0.00152 -0.00152 -1.08025 D8 1.00216 -0.00056 0.00000 -0.00090 -0.00090 1.00126 D9 3.10199 -0.00008 0.00000 -0.00012 -0.00012 3.10187 D10 -2.92211 -0.00080 0.00000 -0.00128 -0.00128 -2.92338 D11 1.20537 0.00062 0.00000 0.00099 0.00099 1.20636 D12 -0.82503 0.00045 0.00000 0.00072 0.00072 -0.82432 D13 -1.23071 -0.00017 0.00000 -0.00027 -0.00027 -1.23098 D14 1.79193 0.00035 0.00000 0.00056 0.00056 1.79248 D15 0.87954 -0.00159 0.00000 -0.00255 -0.00255 0.87699 D16 -2.38100 -0.00107 0.00000 -0.00172 -0.00172 -2.38273 D17 2.96645 -0.00051 0.00000 -0.00081 -0.00081 2.96563 D18 -0.29410 0.00001 0.00000 0.00001 0.00001 -0.29408 D19 0.05142 0.00020 0.00000 0.00032 0.00032 0.05174 D20 -3.08732 -0.00066 0.00000 -0.00107 -0.00107 -3.08839 D21 -0.01230 0.00020 0.00000 0.00032 0.00032 -0.01199 D22 -3.11323 -0.00106 0.00000 -0.00170 -0.00170 -3.11493 D23 -0.00980 0.00061 0.00000 0.00098 0.00098 -0.00882 D24 -3.12284 0.00032 0.00000 0.00052 0.00052 -3.12232 D25 3.11879 0.00107 0.00000 0.00172 0.00172 3.12051 D26 0.00575 0.00078 0.00000 0.00126 0.00126 0.00701 D27 -0.01007 -0.00053 0.00000 -0.00085 -0.00085 -0.01092 D28 3.09193 0.00071 0.00000 0.00114 0.00114 3.09307 D29 -3.13858 -0.00099 0.00000 -0.00159 -0.00159 -3.14017 D30 -0.03657 0.00025 0.00000 0.00040 0.00040 -0.03618 D31 -3.11886 -0.00053 0.00000 -0.00086 -0.00086 -3.11971 D32 0.00900 -0.00006 0.00000 -0.00009 -0.00009 0.00891 D33 3.07154 0.00017 0.00000 0.00027 0.00027 3.07181 D34 0.05142 -0.00036 0.00000 -0.00057 -0.00057 0.05084 D35 -0.09692 0.00042 0.00000 0.00067 0.00067 -0.09626 D36 -3.11705 -0.00011 0.00000 -0.00018 -0.00018 -3.11722 D37 -3.09068 -0.00072 0.00000 -0.00116 -0.00116 -3.09183 D38 0.04815 0.00012 0.00000 0.00019 0.00019 0.04834 D39 -0.07140 -0.00015 0.00000 -0.00024 -0.00024 -0.07164 D40 3.06743 0.00069 0.00000 0.00111 0.00111 3.06854 D41 -0.17753 0.00114 0.00000 0.00183 0.00183 -0.17570 D42 -3.11566 0.00061 0.00000 0.00098 0.00099 -3.11468 D43 3.00214 -0.00001 0.00000 -0.00001 -0.00001 3.00212 D44 0.06400 -0.00054 0.00000 -0.00086 -0.00086 0.06314 D45 -0.06544 0.00064 0.00000 0.00103 0.00103 -0.06441 D46 3.10375 0.00021 0.00000 0.00033 0.00033 3.10408 D47 -3.00081 0.00011 0.00000 0.00017 0.00017 -3.00064 D48 0.16838 -0.00033 0.00000 -0.00053 -0.00053 0.16786 D49 -0.00855 0.00014 0.00000 0.00023 0.00023 -0.00832 D50 3.07645 0.00192 0.00000 0.00309 0.00309 3.07953 D51 0.03553 -0.00042 0.00000 -0.00067 -0.00067 0.03486 D52 -3.04811 -0.00223 0.00000 -0.00358 -0.00358 -3.05168 D53 -3.13321 0.00001 0.00000 0.00001 0.00001 -3.13320 D54 0.06633 -0.00180 0.00000 -0.00289 -0.00289 0.06344 D55 3.05052 0.00270 0.00000 0.00434 0.00433 3.05486 D56 -0.01227 -0.00077 0.00000 -0.00123 -0.00123 -0.01350 D57 -0.06355 0.00227 0.00000 0.00365 0.00364 -0.05991 D58 -3.12634 -0.00120 0.00000 -0.00192 -0.00192 -3.12826 D59 -3.09814 -0.00206 0.00000 -0.00330 -0.00330 -3.10144 D60 0.04259 -0.00130 0.00000 -0.00208 -0.00208 0.04051 D61 -0.01306 -0.00027 0.00000 -0.00044 -0.00044 -0.01350 D62 3.12767 0.00049 0.00000 0.00078 0.00078 3.12845 D63 -0.04361 0.00192 0.00000 0.00309 0.00309 -0.04052 D64 -3.13062 0.00022 0.00000 0.00036 0.00036 -3.13027 D65 3.09887 0.00114 0.00000 0.00183 0.00183 3.10070 D66 0.01186 -0.00056 0.00000 -0.00090 -0.00090 0.01096 D67 0.00793 -0.00064 0.00000 -0.00103 -0.00103 0.00690 D68 -3.13097 -0.00138 0.00000 -0.00221 -0.00221 -3.13319 D69 3.06725 0.00295 0.00000 0.00473 0.00473 3.07199 D70 -0.07165 0.00221 0.00000 0.00355 0.00355 -0.06809 D71 1.74848 0.00267 0.00000 0.00429 0.00429 1.75277 D72 -1.31287 -0.00082 0.00000 -0.00131 -0.00131 -1.31419 D73 0.04618 -0.00147 0.00000 -0.00237 -0.00237 0.04382 D74 -3.09817 -0.00072 0.00000 -0.00116 -0.00116 -3.09932 D75 3.13283 0.00027 0.00000 0.00043 0.00043 3.13326 D76 -0.01152 0.00102 0.00000 0.00164 0.00164 -0.00988 D77 2.05611 -0.00201 0.00000 -0.00323 -0.00323 2.05289 D78 -0.13390 0.00099 0.00000 0.00159 0.00159 -0.13231 D79 -2.17410 0.00092 0.00000 0.00148 0.00148 -2.17262 D80 3.00750 0.00172 0.00000 0.00276 0.00276 3.01026 D81 0.89053 0.00152 0.00000 0.00243 0.00243 0.89297 D82 -1.15274 0.00243 0.00000 0.00391 0.00391 -1.14884 D83 -1.09258 -0.00164 0.00000 -0.00263 -0.00263 -1.09521 D84 3.07364 -0.00184 0.00000 -0.00296 -0.00296 3.07068 D85 1.03036 -0.00092 0.00000 -0.00148 -0.00148 1.02888 D86 0.97016 -0.00027 0.00000 -0.00043 -0.00043 0.96974 D87 -1.14680 -0.00047 0.00000 -0.00076 -0.00076 -1.14755 D88 3.09311 0.00045 0.00000 0.00072 0.00072 3.09383 D89 1.02836 0.00017 0.00000 0.00027 0.00027 1.02863 D90 -1.06116 -0.00061 0.00000 -0.00097 -0.00097 -1.06213 D91 -3.13681 0.00015 0.00000 0.00024 0.00024 -3.13657 D92 1.05686 -0.00063 0.00000 -0.00101 -0.00101 1.05585 D93 -1.12302 0.00101 0.00000 0.00162 0.00162 -1.12140 D94 3.07065 0.00023 0.00000 0.00037 0.00037 3.07102 Item Value Threshold Converged? Maximum Force 0.031135 0.000450 NO RMS Force 0.002439 0.000300 NO Maximum Displacement 0.049231 0.001800 NO RMS Displacement 0.005956 0.001200 NO Predicted change in Energy=-1.912724D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 7.038332 -5.445098 2.357047 2 6 0 6.921131 -6.002228 3.762044 3 8 0 6.891039 -6.499033 1.458012 4 7 0 5.456780 -2.123885 1.887951 5 6 0 3.786233 -3.844138 1.779982 6 6 0 4.729060 -4.764431 1.952482 7 7 0 6.043426 -4.403191 2.079664 8 6 0 6.432619 -3.061616 2.093362 9 1 0 7.995165 -4.968449 2.235386 10 1 0 7.686422 -6.751852 3.920014 11 1 0 7.060835 -5.204410 4.482101 12 1 0 5.950345 -6.455814 3.930807 13 1 0 7.150416 -6.212643 0.591769 14 6 0 4.227155 -2.473024 1.748007 15 8 0 7.573341 -2.776681 2.280039 16 7 0 3.286802 -1.535836 1.515900 17 1 0 4.514886 -5.813678 1.974432 18 8 0 2.470775 -4.188786 1.626699 19 1 0 3.546666 -0.578897 1.609818 20 6 0 1.935875 -1.870967 1.389671 21 6 0 1.553068 -3.203614 1.427657 22 6 0 0.241909 -3.567308 1.200156 23 6 0 0.973103 -0.892220 1.194927 24 6 0 -0.701629 -2.584887 0.947196 25 1 0 -0.019882 -4.608149 1.224528 26 6 0 -0.346202 -1.247665 0.969344 27 8 0 1.389126 0.402076 1.147727 28 1 0 -1.724922 -2.866192 0.780281 29 1 0 -1.074857 -0.474449 0.813146 30 6 0 1.529888 1.008266 -0.128040 31 6 0 0.576168 2.188323 -0.271461 32 1 0 1.401613 0.283442 -0.923617 33 1 0 2.548392 1.380037 -0.189293 34 7 0 0.778325 2.967624 -1.479631 35 1 0 0.698892 2.840044 0.585157 36 1 0 -0.453916 1.848848 -0.263217 37 1 0 0.669680 2.405199 -2.301832 38 1 0 1.697938 3.364280 -1.511214 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515964 0.000000 3 O 1.393104 2.357177 0.000000 4 N 3.708344 4.549516 4.624269 0.000000 5 C 3.670453 4.291097 4.097798 2.400344 0.000000 6 C 2.441253 3.100296 2.815581 2.739748 1.328766 7 N 1.467089 2.481469 2.344665 2.361386 2.344625 8 C 2.473339 3.416189 3.525572 1.368866 2.777392 9 H 1.075884 2.133760 2.041101 3.828270 4.380248 10 H 2.137870 1.082848 2.599616 5.524369 5.314698 11 H 2.138759 1.083749 3.293933 4.335002 4.458117 12 H 2.163789 1.084734 2.646033 4.814818 4.016252 13 H 1.928184 3.185513 0.948511 4.611553 4.282451 14 C 4.136045 4.875360 4.836230 1.285870 1.440620 15 O 2.722613 3.609138 3.872618 2.249379 3.966322 16 N 5.483050 6.180791 6.134102 2.278822 2.376432 17 H 2.578764 3.003519 2.526362 3.809096 2.108989 18 O 4.793151 5.258701 4.990433 3.639820 1.368469 19 H 6.035727 6.740298 6.801168 2.472424 3.278436 20 C 6.304387 6.895524 6.780657 3.564971 2.733051 21 C 5.998011 6.488275 6.273328 4.076353 2.349773 22 C 7.145338 7.556727 7.271343 5.454485 3.602092 23 C 7.672433 8.251141 8.156441 4.701132 4.119443 24 C 8.371110 8.815218 8.557458 6.246883 4.734992 25 H 7.197323 7.520646 7.168737 6.050250 3.921576 26 C 8.606713 9.122455 8.955072 5.940219 4.947305 27 O 8.219819 8.857361 8.831343 4.845020 4.916930 28 H 9.269927 9.668499 9.375053 7.304436 5.685825 29 H 9.639233 10.158158 10.008344 6.821886 5.993310 30 C 8.841071 9.661537 9.360398 5.412493 5.681326 31 C 10.341071 11.118133 10.878366 6.861383 7.134671 32 H 8.680526 9.588022 9.044773 5.490403 5.480217 33 H 8.557212 9.446256 9.146143 5.005110 5.718592 34 N 11.166095 12.069279 11.645283 7.691035 8.128511 35 H 10.581667 11.269190 11.239347 6.998240 7.459059 36 H 10.779667 11.499281 11.251583 7.439520 7.386719 37 H 11.130681 12.105209 11.494655 7.809175 8.088778 38 H 11.004018 11.950753 11.535578 7.470153 8.194769 6 7 8 9 10 6 C 0.000000 7 N 1.369024 0.000000 8 C 2.412786 1.396955 0.000000 9 H 3.284676 2.037904 2.469359 0.000000 10 H 4.070260 3.406249 4.304245 2.472613 0.000000 11 H 3.468390 2.729245 3.269908 2.444663 1.761215 12 H 2.875080 2.765620 3.889649 3.044338 1.761170 13 H 3.132383 2.591018 3.563564 2.227800 3.413980 14 C 2.354626 2.671026 2.308632 4.545611 5.915447 15 O 3.485452 2.241948 1.190497 2.232438 4.301661 16 N 3.562939 4.017279 3.543675 5.871046 7.234863 17 H 1.071108 2.082542 3.356440 3.590940 3.837200 18 O 2.353158 3.607627 4.145418 5.612241 6.247525 19 H 4.362816 4.591273 3.837503 6.280815 7.783313 20 C 4.060883 4.874446 4.704628 6.857450 7.955782 21 C 3.577501 4.693337 4.926798 6.728126 7.511316 22 C 4.704638 5.927042 6.275223 7.946563 8.541646 23 C 5.447488 6.230397 5.943044 8.185814 9.318264 24 C 5.937457 7.077039 7.241440 9.109063 9.826528 25 H 4.806952 6.126742 6.691891 8.086571 8.440867 26 C 6.252399 7.212316 7.106775 9.220927 10.174752 27 O 6.204480 6.754376 6.190977 8.582848 9.925734 28 H 6.828707 8.024835 8.264856 10.050716 10.655030 29 H 7.306674 8.228549 8.043293 10.221746 11.216881 30 C 6.920065 7.384433 6.747988 9.116289 10.700892 31 C 8.398406 8.880696 8.212933 10.608732 12.167618 32 H 6.695138 7.247803 6.752969 9.002032 10.604478 33 H 6.862725 7.128054 6.326611 8.709172 10.460084 34 N 9.336615 9.732358 9.004946 11.351889 13.089927 35 H 8.714348 9.124804 8.365398 10.813483 12.326853 36 H 8.689535 9.316251 8.780119 11.140266 12.559322 37 H 9.272613 9.717450 9.078285 11.341066 13.107159 38 H 9.341351 9.597463 8.757986 11.096236 12.949761 11 12 13 14 15 11 H 0.000000 12 H 1.761568 0.000000 13 H 4.019856 3.556470 0.000000 14 C 4.792232 4.857634 4.885396 0.000000 15 O 3.317471 4.346858 3.851617 3.401798 0.000000 16 N 6.041533 6.093638 6.136290 1.347761 4.527474 17 H 3.625117 2.510037 3.002823 3.360659 4.320984 18 O 5.500314 4.749287 5.202510 2.458338 5.334517 19 H 6.480337 6.760386 6.764800 2.017394 4.636115 20 C 6.851290 6.602587 6.832147 2.396005 5.778762 21 C 6.608201 6.014866 6.409623 2.790542 6.095287 22 C 7.742675 6.956016 7.422627 4.168906 7.452592 23 C 8.152361 7.950569 8.174955 3.659739 6.949231 24 C 8.922629 8.254378 8.656879 4.994669 8.383817 25 H 7.816896 6.810390 7.374819 4.782270 7.881968 26 C 9.102719 8.691466 8.999603 4.798272 8.171596 27 O 8.644016 8.693727 8.789542 4.084231 7.044937 28 H 9.816326 9.039962 9.487143 6.043036 9.418863 29 H 10.100656 9.739096 10.031499 5.742786 9.068813 30 C 9.510107 9.577430 9.178779 4.786876 7.526486 31 C 10.922444 11.011900 10.702436 6.255887 8.951081 32 H 9.558510 9.469634 8.805921 4.766484 7.597236 33 H 9.248730 9.484147 8.912769 4.627899 6.973235 34 N 11.907742 12.034276 11.365366 7.205049 9.659420 35 H 10.971496 11.188570 11.116354 6.483020 9.037603 36 H 11.346276 11.294769 11.115057 6.681020 9.607316 37 H 12.032239 12.051920 11.164231 7.270068 9.772715 38 H 11.751721 12.005532 11.219158 7.147978 9.306200 16 17 18 19 20 16 N 0.000000 17 H 4.474190 0.000000 18 O 2.777827 2.634308 0.000000 19 H 0.996033 5.336041 3.766846 0.000000 20 C 1.397587 4.747443 2.390520 2.076670 0.000000 21 C 2.407302 3.985444 1.361018 3.301024 1.387059 22 C 3.673955 4.889173 2.352875 4.474354 2.404789 23 C 2.422905 6.113314 3.646478 2.625554 1.386651 24 C 4.163113 6.220316 3.619167 4.744584 2.768013 25 H 4.523070 4.751818 2.557534 5.394774 3.368149 26 C 3.685171 6.744543 4.125248 4.001485 2.402719 27 O 2.737193 7.006384 4.740822 2.414708 2.350360 28 H 5.237209 7.003490 4.479905 5.805988 3.842299 29 H 4.543618 7.816724 5.199007 4.690850 3.368553 30 C 3.501677 7.737540 5.565405 3.099457 3.279978 31 C 4.940805 9.197259 6.918098 4.474436 4.591950 32 H 3.579798 7.434113 5.258141 3.429748 3.205966 33 H 3.457635 7.765200 5.857955 2.840910 3.665696 34 N 5.962115 10.149074 7.982975 5.457675 5.743238 35 H 5.168354 9.559226 7.323171 4.566060 4.936698 36 H 5.349235 9.402679 6.969838 5.040522 4.720187 37 H 6.079158 10.031051 7.884031 5.699376 5.789304 38 H 5.974868 10.213709 8.215388 5.357918 5.989955 21 22 23 24 25 21 C 0.000000 22 C 1.379553 0.000000 23 C 2.394382 2.773223 0.000000 24 C 2.386907 1.385426 2.393997 0.000000 25 H 2.118526 1.073536 3.846430 2.152971 0.000000 26 C 2.764600 2.404140 1.384845 1.383828 3.385920 27 O 3.620254 4.132174 1.360332 3.651495 5.205147 28 H 3.358298 2.129855 3.368655 1.074300 2.477686 29 H 3.838223 3.383700 2.124718 2.147374 4.285987 30 C 4.490063 4.935471 2.381616 4.364235 5.981250 31 C 5.737101 5.950183 3.434763 5.089344 6.984647 32 H 4.208442 4.547922 2.460494 4.018816 5.528367 33 H 4.961355 5.632641 3.092046 5.251177 6.667330 34 N 6.865619 7.083384 4.699956 6.237799 8.083437 35 H 6.161593 6.453000 3.791675 5.614482 7.510061 36 H 5.693366 5.653351 3.417019 4.602659 6.640376 37 H 6.793250 6.936696 4.815845 6.110453 7.880214 38 H 7.196887 7.584093 5.095722 6.869810 8.602025 26 27 28 29 30 26 C 0.000000 27 O 2.401007 0.000000 28 H 2.134535 4.529226 0.000000 29 H 1.073871 2.636561 2.478730 0.000000 30 C 3.132602 1.419458 5.141037 3.141491 0.000000 31 C 3.767809 2.421916 5.652371 3.315510 1.524036 32 H 2.997073 2.074776 4.753807 3.118276 1.083867 33 H 4.077491 2.021862 6.101782 4.191889 1.085963 34 N 5.003069 3.722651 6.738461 4.531995 2.496143 35 H 4.236648 2.595495 6.202748 3.766169 2.134154 36 H 3.334547 2.735090 4.993591 2.634736 2.158779 37 H 5.007597 4.053340 6.559048 4.586815 2.723372 38 H 5.621541 3.992492 7.468983 5.275119 2.737191 31 32 33 34 35 31 C 0.000000 32 H 2.176061 0.000000 33 H 2.133014 1.748386 0.000000 34 N 1.451844 2.811133 2.705281 0.000000 35 H 1.083327 3.050644 2.480331 2.070251 0.000000 36 H 1.084612 2.515872 3.039589 2.061489 1.741027 37 H 2.044061 2.633829 3.007215 1.002068 2.919701 38 H 2.044073 3.150340 2.531397 1.002009 2.380691 36 37 38 36 H 0.000000 37 H 2.393312 0.000000 38 H 2.912817 1.613143 0.000000 Stoichiometry C14H16N4O4 Framework group C1[X(C14H16N4O4)] Deg. of freedom 108 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.846027 -0.393681 0.288625 2 6 0 5.514696 0.258848 -0.905207 3 8 0 5.200369 0.322069 1.430064 4 7 0 1.410674 -1.628444 -0.363697 5 6 0 1.360530 0.733746 0.059622 6 6 0 2.675493 0.723025 0.250347 7 7 0 3.385603 -0.443803 0.158248 8 6 0 2.769126 -1.646246 -0.196114 9 1 0 5.163039 -1.418933 0.365352 10 1 0 6.588649 0.254311 -0.766773 11 1 0 5.276799 -0.297830 -1.804109 12 1 0 5.185384 1.284231 -1.034791 13 1 0 4.956408 -0.173673 2.201034 14 6 0 0.748109 -0.531851 -0.254373 15 8 0 3.425056 -2.629166 -0.340712 16 7 0 -0.592484 -0.542377 -0.392788 17 1 0 3.229329 1.603650 0.505373 18 8 0 0.631574 1.886458 0.171802 19 1 0 -1.021807 -1.376449 -0.727584 20 6 0 -1.345154 0.632492 -0.312659 21 6 0 -0.716175 1.830992 -0.009482 22 6 0 -1.449565 2.984102 0.179312 23 6 0 -2.718867 0.614044 -0.500734 24 6 0 -2.828072 2.941827 0.047644 25 1 0 -0.933833 3.893056 0.424877 26 6 0 -3.462894 1.767488 -0.316922 27 8 0 -3.301717 -0.582736 -0.780926 28 1 0 -3.399254 3.841408 0.184124 29 1 0 -4.526518 1.729916 -0.460064 30 6 0 -3.951599 -1.269007 0.278105 31 6 0 -5.438867 -1.426381 -0.015072 32 1 0 -3.774671 -0.780816 1.229490 33 1 0 -3.505595 -2.257627 0.333120 34 7 0 -6.142697 -2.267127 0.936569 35 1 0 -5.554575 -1.852081 -1.004511 36 1 0 -5.928737 -0.458811 -0.029843 37 1 0 -6.067193 -1.908674 1.869281 38 1 0 -5.774095 -3.198825 0.946331 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5966143 0.1344527 0.1146608 Standard basis: 6-31G(d) (6D, 7F) There are 362 symmetry adapted cartesian basis functions of A symmetry. There are 362 symmetry adapted basis functions of A symmetry. 362 basis functions, 680 primitive gaussians, 362 cartesian basis functions 80 alpha electrons 80 beta electrons nuclear repulsion energy 1794.0077567711 Hartrees. NAtoms= 38 NActive= 38 NUniq= 38 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 362 RedAO= T EigKep= 3.07D-04 NBF= 362 NBsUse= 362 1.00D-06 EigRej= -1.00D+00 NBFU= 362 Initial guess from the checkpoint file: "gau.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000043 0.000031 0.000331 Ang= -0.04 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1056.70250642 A.U. after 12 cycles NFock= 12 Conv=0.50D-08 -V/T= 2.0013 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004567886 -0.000934079 -0.001889697 2 6 -0.000791798 0.001764045 0.001169637 3 8 -0.002435067 -0.000214643 0.000814581 4 7 -0.003365393 0.001051547 0.000434900 5 6 -0.000203377 -0.000172068 0.000372426 6 6 0.001273897 -0.000515181 -0.001234682 7 7 -0.002801412 -0.002466859 0.002652292 8 6 -0.012502185 -0.002849916 -0.000315777 9 1 -0.000544756 0.000944468 -0.000101051 10 1 -0.000352659 -0.000503313 -0.000359006 11 1 -0.000068942 -0.000062161 0.000017672 12 1 0.000302149 -0.000783363 -0.000572781 13 1 0.000056339 -0.000133544 -0.000007128 14 6 0.001339746 0.000324358 -0.004578415 15 8 0.016450482 0.004482038 0.002011193 16 7 -0.000716845 0.000305057 0.005008777 17 1 -0.000577872 0.000066604 -0.000511997 18 8 -0.000591783 -0.000081331 0.000997398 19 1 0.000157039 -0.000010644 -0.000805582 20 6 -0.000444432 0.000074047 0.002223371 21 6 0.001057385 -0.000208070 -0.003509431 22 6 0.000060922 0.000182834 -0.000100895 23 6 0.001257363 -0.000627916 -0.010509411 24 6 -0.001280174 -0.000242229 0.006953640 25 1 0.000174723 -0.000070104 -0.000739624 26 6 0.000171517 0.000334052 0.000241312 27 8 -0.001528182 -0.002016744 0.002387169 28 1 0.000062145 0.000304702 -0.000893899 29 1 -0.000166732 -0.000218393 -0.000316086 30 6 0.005253951 0.005765247 0.000758198 31 6 -0.002419430 0.000793007 -0.002308166 32 1 -0.002596466 -0.001245287 0.001417010 33 1 0.000269955 -0.001045197 -0.000245903 34 7 0.001496318 -0.001240329 -0.000188595 35 1 0.000086614 -0.000285587 0.000284782 36 1 0.000439153 -0.001266463 0.001068364 37 1 -0.000826242 0.000294167 -0.000049544 38 1 -0.000263835 0.000507248 0.000424949 ------------------------------------------------------------------- Cartesian Forces: Max 0.016450482 RMS 0.002771326 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017150787 RMS 0.001463771 Search for a local minimum. Step number 40 out of a maximum of 211 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 24 25 26 27 28 29 38 39 40 31 ITU= 0 0 0 0 0 0 0 0 0 1 -1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 -1 0 1 1 1 1 0 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00954780 RMS(Int)= 0.00002055 Iteration 2 RMS(Cart)= 0.00004256 RMS(Int)= 0.00000283 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000283 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86476 0.00015 0.00000 0.00045 0.00045 2.86521 R2 2.63258 -0.00001 0.00000 -0.00002 -0.00002 2.63257 R3 2.77240 0.00027 0.00000 0.00078 0.00078 2.77317 R4 2.03313 -0.00005 0.00000 -0.00016 -0.00016 2.03297 R5 2.04629 0.00005 0.00000 0.00014 0.00014 2.04642 R6 2.04799 -0.00004 0.00000 -0.00013 -0.00013 2.04786 R7 2.04985 -0.00003 0.00000 -0.00009 -0.00009 2.04976 R8 1.79243 -0.00002 0.00000 -0.00005 -0.00005 1.79237 R9 2.58678 0.00270 0.00000 0.00787 0.00787 2.59465 R10 2.42994 -0.00081 0.00000 -0.00235 -0.00235 2.42759 R11 2.51100 0.00020 0.00000 0.00060 0.00059 2.51160 R12 2.72238 0.00037 0.00000 0.00109 0.00108 2.72346 R13 2.58603 0.00016 0.00000 0.00046 0.00046 2.58649 R14 2.58708 -0.00016 0.00000 -0.00045 -0.00045 2.58663 R15 2.02410 0.00004 0.00000 0.00012 0.00012 2.02422 R16 2.63986 0.00316 0.00000 0.00922 0.00922 2.64908 R17 2.24971 0.01715 0.00000 0.05000 0.05000 2.29971 R18 2.54690 -0.00009 0.00000 -0.00027 -0.00027 2.54663 R19 1.88223 -0.00005 0.00000 -0.00013 -0.00013 1.88210 R20 2.64106 -0.00011 0.00000 -0.00031 -0.00031 2.64075 R21 2.57195 -0.00022 0.00000 -0.00065 -0.00065 2.57130 R22 2.62116 -0.00004 0.00000 -0.00011 -0.00011 2.62105 R23 2.62039 0.00003 0.00000 0.00008 0.00008 2.62047 R24 2.60698 -0.00001 0.00000 -0.00002 -0.00002 2.60696 R25 2.61808 -0.00012 0.00000 -0.00035 -0.00035 2.61772 R26 2.02869 0.00001 0.00000 0.00002 0.00002 2.02871 R27 2.61698 0.00002 0.00000 0.00006 0.00006 2.61704 R28 2.57066 0.00010 0.00000 0.00028 0.00028 2.57094 R29 2.61506 0.00003 0.00000 0.00009 0.00009 2.61514 R30 2.03013 -0.00000 0.00000 -0.00000 -0.00000 2.03013 R31 2.02932 0.00000 0.00000 0.00001 0.00001 2.02933 R32 2.68239 0.00007 0.00000 0.00021 0.00021 2.68260 R33 2.88001 0.00008 0.00000 0.00022 0.00022 2.88023 R34 2.04821 0.00010 0.00000 0.00029 0.00029 2.04850 R35 2.05217 -0.00009 0.00000 -0.00026 -0.00026 2.05191 R36 2.74359 -0.00033 0.00000 -0.00098 -0.00098 2.74261 R37 2.04719 0.00006 0.00000 0.00018 0.00018 2.04737 R38 2.04962 -0.00001 0.00000 -0.00004 -0.00004 2.04958 R39 1.89363 -0.00003 0.00000 -0.00010 -0.00010 1.89353 R40 1.89352 -0.00005 0.00000 -0.00016 -0.00016 1.89336 A1 1.88799 -0.00053 0.00000 -0.00154 -0.00154 1.88645 A2 1.96471 -0.00048 0.00000 -0.00139 -0.00139 1.96332 A3 1.91386 0.00055 0.00000 0.00159 0.00159 1.91545 A4 1.92151 -0.00043 0.00000 -0.00126 -0.00126 1.92025 A5 1.93502 0.00105 0.00000 0.00306 0.00306 1.93808 A6 1.84117 -0.00010 0.00000 -0.00030 -0.00030 1.84087 A7 1.91238 -0.00029 0.00000 -0.00085 -0.00085 1.91153 A8 1.91268 0.00043 0.00000 0.00127 0.00127 1.91395 A9 1.94664 -0.00050 0.00000 -0.00145 -0.00145 1.94519 A10 1.89821 0.00024 0.00000 0.00071 0.00071 1.89892 A11 1.89687 -0.00022 0.00000 -0.00065 -0.00065 1.89622 A12 1.89634 0.00035 0.00000 0.00102 0.00102 1.89736 A13 1.90926 0.00020 0.00000 0.00059 0.00059 1.90984 A14 2.10834 0.00052 0.00000 0.00153 0.00153 2.10987 A15 2.03185 0.00038 0.00000 0.00110 0.00110 2.03294 A16 2.12020 -0.00028 0.00000 -0.00081 -0.00081 2.11939 A17 2.13107 -0.00010 0.00000 -0.00028 -0.00028 2.13079 A18 2.10660 0.00028 0.00000 0.00082 0.00081 2.10741 A19 2.14033 -0.00080 0.00000 -0.00232 -0.00232 2.13801 A20 2.03594 0.00052 0.00000 0.00152 0.00152 2.03746 A21 2.07287 -0.00044 0.00000 -0.00128 -0.00128 2.07159 A22 2.08432 0.00045 0.00000 0.00132 0.00132 2.08564 A23 2.11975 0.00004 0.00000 0.00012 0.00012 2.11987 A24 2.04632 -0.00140 0.00000 -0.00409 -0.00409 2.04223 A25 2.14438 0.00024 0.00000 0.00069 0.00068 2.14507 A26 2.09248 0.00117 0.00000 0.00341 0.00341 2.09589 A27 2.15158 0.00018 0.00000 0.00052 0.00051 2.15209 A28 2.09109 -0.00014 0.00000 -0.00039 -0.00039 2.09069 A29 2.03991 -0.00000 0.00000 -0.00001 -0.00001 2.03989 A30 2.05986 0.00005 0.00000 0.00015 0.00015 2.06001 A31 2.12143 0.00002 0.00000 0.00007 0.00007 2.12151 A32 2.08413 0.00001 0.00000 0.00004 0.00004 2.08417 A33 2.07401 -0.00007 0.00000 -0.00021 -0.00021 2.07380 A34 2.08827 0.00001 0.00000 0.00003 0.00003 2.08830 A35 2.11130 -0.00004 0.00000 -0.00012 -0.00012 2.11117 A36 2.08331 0.00004 0.00000 0.00012 0.00012 2.08343 A37 2.10990 0.00017 0.00000 0.00049 0.00048 2.11039 A38 2.06478 -0.00011 0.00000 -0.00032 -0.00033 2.06446 A39 2.10723 0.00002 0.00000 0.00007 0.00006 2.10729 A40 2.08340 0.00004 0.00000 0.00011 0.00011 2.08351 A41 2.07559 -0.00005 0.00000 -0.00016 -0.00016 2.07543 A42 2.12419 0.00002 0.00000 0.00004 0.00005 2.12424 A43 2.09806 0.00002 0.00000 0.00006 0.00004 2.09810 A44 2.05342 -0.00011 0.00000 -0.00031 -0.00033 2.05309 A45 2.12929 0.00030 0.00000 0.00088 0.00087 2.13016 A46 2.10294 0.00005 0.00000 0.00015 0.00015 2.10309 A47 2.08449 0.00037 0.00000 0.00107 0.00107 2.08556 A48 2.09459 -0.00035 0.00000 -0.00101 -0.00101 2.09357 A49 2.08900 -0.00001 0.00000 -0.00004 -0.00004 2.08896 A50 2.07751 0.00032 0.00000 0.00092 0.00092 2.07842 A51 2.11668 -0.00030 0.00000 -0.00088 -0.00088 2.11580 A52 2.05764 0.00036 0.00000 0.00106 0.00106 2.05870 A53 1.93178 -0.00039 0.00000 -0.00113 -0.00114 1.93064 A54 1.94162 -0.00149 0.00000 -0.00435 -0.00436 1.93726 A55 1.86492 0.00066 0.00000 0.00193 0.00192 1.86684 A56 1.95483 -0.00102 0.00000 -0.00298 -0.00300 1.95184 A57 1.89287 0.00198 0.00000 0.00578 0.00578 1.89865 A58 1.87395 0.00048 0.00000 0.00139 0.00139 1.87535 A59 1.98974 0.00049 0.00000 0.00144 0.00144 1.99117 A60 1.89706 -0.00028 0.00000 -0.00081 -0.00081 1.89625 A61 1.92971 -0.00141 0.00000 -0.00410 -0.00410 1.92561 A62 1.89582 0.00007 0.00000 0.00020 0.00020 1.89601 A63 1.88238 0.00100 0.00000 0.00291 0.00291 1.88529 A64 1.86489 0.00013 0.00000 0.00038 0.00038 1.86527 A65 1.94596 0.00039 0.00000 0.00115 0.00115 1.94711 A66 1.94605 -0.00000 0.00000 -0.00001 -0.00001 1.94604 A67 1.87112 0.00037 0.00000 0.00107 0.00107 1.87219 D1 1.03200 0.00051 0.00000 0.00149 0.00149 1.03349 D2 3.11351 0.00090 0.00000 0.00261 0.00261 3.11612 D3 -1.06907 0.00130 0.00000 0.00380 0.00380 -1.06527 D4 -3.12410 -0.00070 0.00000 -0.00206 -0.00205 -3.12615 D5 -1.04259 -0.00032 0.00000 -0.00094 -0.00093 -1.04353 D6 1.05802 0.00009 0.00000 0.00025 0.00025 1.05827 D7 -1.08025 -0.00077 0.00000 -0.00225 -0.00225 -1.08250 D8 1.00126 -0.00039 0.00000 -0.00113 -0.00113 1.00013 D9 3.10187 0.00002 0.00000 0.00006 0.00006 3.10192 D10 -2.92338 -0.00067 0.00000 -0.00197 -0.00197 -2.92535 D11 1.20636 0.00053 0.00000 0.00155 0.00155 1.20792 D12 -0.82432 0.00029 0.00000 0.00086 0.00086 -0.82346 D13 -1.23098 -0.00023 0.00000 -0.00066 -0.00066 -1.23164 D14 1.79248 0.00028 0.00000 0.00082 0.00082 1.79331 D15 0.87699 -0.00152 0.00000 -0.00443 -0.00443 0.87256 D16 -2.38273 -0.00101 0.00000 -0.00295 -0.00295 -2.38568 D17 2.96563 -0.00056 0.00000 -0.00163 -0.00163 2.96400 D18 -0.29408 -0.00005 0.00000 -0.00015 -0.00015 -0.29424 D19 0.05174 0.00015 0.00000 0.00044 0.00044 0.05219 D20 -3.08839 -0.00054 0.00000 -0.00159 -0.00159 -3.08997 D21 -0.01199 0.00012 0.00000 0.00034 0.00034 -0.01165 D22 -3.11493 -0.00107 0.00000 -0.00311 -0.00311 -3.11803 D23 -0.00882 0.00057 0.00000 0.00166 0.00167 -0.00716 D24 -3.12232 0.00035 0.00000 0.00102 0.00102 -3.12130 D25 3.12051 0.00096 0.00000 0.00280 0.00280 3.12331 D26 0.00701 0.00074 0.00000 0.00216 0.00216 0.00917 D27 -0.01092 -0.00053 0.00000 -0.00155 -0.00155 -0.01247 D28 3.09307 0.00062 0.00000 0.00180 0.00180 3.09487 D29 -3.14017 -0.00092 0.00000 -0.00269 -0.00269 3.14033 D30 -0.03618 0.00023 0.00000 0.00066 0.00066 -0.03552 D31 -3.11971 -0.00047 0.00000 -0.00137 -0.00137 -3.12109 D32 0.00891 -0.00006 0.00000 -0.00016 -0.00016 0.00875 D33 3.07181 0.00027 0.00000 0.00079 0.00079 3.07260 D34 0.05084 -0.00028 0.00000 -0.00080 -0.00080 0.05004 D35 -0.09626 0.00046 0.00000 0.00134 0.00134 -0.09491 D36 -3.11722 -0.00009 0.00000 -0.00025 -0.00025 -3.11747 D37 -3.09183 -0.00056 0.00000 -0.00164 -0.00164 -3.09347 D38 0.04834 0.00011 0.00000 0.00033 0.00033 0.04867 D39 -0.07164 -0.00007 0.00000 -0.00021 -0.00021 -0.07185 D40 3.06854 0.00060 0.00000 0.00176 0.00176 3.07030 D41 -0.17570 0.00112 0.00000 0.00326 0.00326 -0.17243 D42 -3.11468 0.00061 0.00000 0.00178 0.00178 -3.11290 D43 3.00212 0.00001 0.00000 0.00002 0.00002 3.00214 D44 0.06314 -0.00050 0.00000 -0.00147 -0.00146 0.06168 D45 -0.06441 0.00062 0.00000 0.00180 0.00180 -0.06261 D46 3.10408 0.00019 0.00000 0.00056 0.00056 3.10464 D47 -3.00064 0.00010 0.00000 0.00029 0.00028 -3.00036 D48 0.16786 -0.00033 0.00000 -0.00096 -0.00096 0.16689 D49 -0.00832 0.00016 0.00000 0.00046 0.00046 -0.00786 D50 3.07953 0.00183 0.00000 0.00534 0.00533 3.08487 D51 0.03486 -0.00043 0.00000 -0.00126 -0.00126 0.03360 D52 -3.05168 -0.00214 0.00000 -0.00624 -0.00624 -3.05792 D53 -3.13320 -0.00001 0.00000 -0.00004 -0.00004 -3.13324 D54 0.06344 -0.00172 0.00000 -0.00502 -0.00502 0.05842 D55 3.05486 0.00257 0.00000 0.00750 0.00750 3.06236 D56 -0.01350 -0.00070 0.00000 -0.00204 -0.00204 -0.01554 D57 -0.05991 0.00215 0.00000 0.00626 0.00626 -0.05365 D58 -3.12826 -0.00113 0.00000 -0.00328 -0.00328 -3.13154 D59 -3.10144 -0.00192 0.00000 -0.00559 -0.00559 -3.10703 D60 0.04051 -0.00122 0.00000 -0.00356 -0.00356 0.03696 D61 -0.01350 -0.00025 0.00000 -0.00072 -0.00072 -0.01421 D62 3.12845 0.00045 0.00000 0.00132 0.00132 3.12977 D63 -0.04052 0.00181 0.00000 0.00528 0.00528 -0.03525 D64 -3.13027 0.00020 0.00000 0.00058 0.00058 -3.12969 D65 3.10070 0.00109 0.00000 0.00318 0.00318 3.10388 D66 0.01096 -0.00052 0.00000 -0.00152 -0.00152 0.00944 D67 0.00690 -0.00061 0.00000 -0.00178 -0.00178 0.00512 D68 -3.13319 -0.00130 0.00000 -0.00379 -0.00379 -3.13698 D69 3.07199 0.00279 0.00000 0.00813 0.00813 3.08012 D70 -0.06809 0.00210 0.00000 0.00612 0.00612 -0.06197 D71 1.75277 0.00257 0.00000 0.00749 0.00749 1.76027 D72 -1.31419 -0.00075 0.00000 -0.00219 -0.00219 -1.31638 D73 0.04382 -0.00139 0.00000 -0.00404 -0.00404 0.03978 D74 -3.09932 -0.00068 0.00000 -0.00198 -0.00198 -3.10130 D75 3.13326 0.00026 0.00000 0.00074 0.00074 3.13400 D76 -0.00988 0.00096 0.00000 0.00280 0.00280 -0.00708 D77 2.05289 -0.00177 0.00000 -0.00516 -0.00515 2.04773 D78 -0.13231 0.00095 0.00000 0.00276 0.00275 -0.12956 D79 -2.17262 0.00079 0.00000 0.00229 0.00229 -2.17032 D80 3.01026 0.00157 0.00000 0.00456 0.00456 3.01482 D81 0.89297 0.00135 0.00000 0.00394 0.00394 0.89691 D82 -1.14884 0.00216 0.00000 0.00630 0.00630 -1.14254 D83 -1.09521 -0.00143 0.00000 -0.00418 -0.00418 -1.09939 D84 3.07068 -0.00165 0.00000 -0.00480 -0.00480 3.06589 D85 1.02888 -0.00084 0.00000 -0.00245 -0.00245 1.02644 D86 0.96974 -0.00019 0.00000 -0.00056 -0.00056 0.96918 D87 -1.14755 -0.00040 0.00000 -0.00118 -0.00118 -1.14873 D88 3.09383 0.00040 0.00000 0.00118 0.00117 3.09500 D89 1.02863 0.00016 0.00000 0.00048 0.00048 1.02911 D90 -1.06213 -0.00057 0.00000 -0.00166 -0.00166 -1.06379 D91 -3.13657 0.00018 0.00000 0.00054 0.00054 -3.13604 D92 1.05585 -0.00055 0.00000 -0.00160 -0.00160 1.05425 D93 -1.12140 0.00090 0.00000 0.00262 0.00262 -1.11878 D94 3.07102 0.00017 0.00000 0.00049 0.00049 3.07151 Item Value Threshold Converged? Maximum Force 0.017151 0.000450 NO RMS Force 0.001464 0.000300 NO Maximum Displacement 0.060234 0.001800 NO RMS Displacement 0.009537 0.001200 NO Predicted change in Energy=-1.958363D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 7.038454 -5.451144 2.361974 2 6 0 6.914304 -6.007346 3.766999 3 8 0 6.885991 -6.505579 1.464403 4 7 0 5.459683 -2.122323 1.885536 5 6 0 3.790915 -3.843849 1.775510 6 6 0 4.732719 -4.765062 1.951080 7 7 0 6.047015 -4.405953 2.082359 8 6 0 6.439902 -3.060374 2.096354 9 1 0 7.996760 -4.977220 2.242014 10 1 0 7.675560 -6.760849 3.926499 11 1 0 7.054824 -5.210802 4.488206 12 1 0 5.941122 -6.457451 3.930896 13 1 0 7.147275 -6.222375 0.597716 14 6 0 4.231937 -2.472193 1.742365 15 8 0 7.605216 -2.767070 2.288708 16 7 0 3.291650 -1.535379 1.509302 17 1 0 4.515166 -5.813683 1.972722 18 8 0 2.475277 -4.188454 1.621516 19 1 0 3.551277 -0.578362 1.602342 20 6 0 1.941116 -1.870798 1.381452 21 6 0 1.558338 -3.203350 1.420955 22 6 0 0.246184 -3.566941 1.199169 23 6 0 0.978494 -0.892176 1.185049 24 6 0 -0.698538 -2.584616 0.951325 25 1 0 -0.015631 -4.607734 1.225827 26 6 0 -0.342086 -1.247523 0.966685 27 8 0 1.394633 0.402330 1.140383 28 1 0 -1.722914 -2.864820 0.789276 29 1 0 -1.071893 -0.474994 0.812465 30 6 0 1.530435 1.014103 -0.133378 31 6 0 0.570645 2.190314 -0.268918 32 1 0 1.395313 0.289827 -0.928531 33 1 0 2.548964 1.384481 -0.199939 34 7 0 0.760468 2.973633 -1.475871 35 1 0 0.695874 2.840228 0.588833 36 1 0 -0.456474 1.842303 -0.252883 37 1 0 0.648799 2.413944 -2.299467 38 1 0 1.677225 3.376259 -1.511932 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.516202 0.000000 3 O 1.393094 2.356053 0.000000 4 N 3.714910 4.555132 4.628676 0.000000 5 C 3.670673 4.289791 4.094030 2.400113 0.000000 6 C 2.440482 3.098410 2.811197 2.741686 1.329080 7 N 1.467501 2.480859 2.343966 2.366150 2.345230 8 C 2.478829 3.420636 3.530976 1.373031 2.780990 9 H 1.075799 2.135052 2.043127 3.835919 4.380785 10 H 2.137516 1.082920 2.598173 5.530964 5.312825 11 H 2.139836 1.083683 3.293682 4.342473 4.458742 12 H 2.162940 1.084684 2.641719 4.817532 4.012480 13 H 1.928534 3.185100 0.948483 4.617020 4.278988 14 C 4.139396 4.877658 4.836266 1.284627 1.441194 15 O 2.744237 3.627960 3.895280 2.276303 3.996462 16 N 5.486237 6.182177 6.133856 2.277372 2.376797 17 H 2.578746 3.002132 2.521491 3.811280 2.108004 18 O 4.792206 5.255134 4.984791 3.639407 1.368712 19 H 6.039987 6.743112 6.802296 2.471038 3.278843 20 C 6.305803 6.894524 6.777895 3.563380 2.733124 21 C 5.997480 6.484805 6.268213 4.074917 2.349543 22 C 7.144036 7.550705 7.265877 5.453310 3.601939 23 C 7.674141 8.250168 8.153947 4.699468 4.119554 24 C 8.370660 8.809000 8.553495 6.245811 4.734991 25 H 7.194600 7.512687 7.161781 6.049095 3.921156 26 C 8.607532 9.118819 8.952092 5.938862 4.947403 27 O 8.222417 8.857191 8.830583 4.842908 4.916868 28 H 9.269521 9.661462 9.371455 7.303615 5.686253 29 H 9.640579 10.154582 10.006042 6.821045 5.993625 30 C 8.852371 9.669526 9.369125 5.417765 5.687998 31 C 10.351136 11.123502 10.886072 6.866091 7.138694 32 H 8.696620 9.600086 9.058213 5.500595 5.489811 33 H 8.569987 9.456844 9.156029 5.011902 5.725406 34 N 11.185661 12.083682 11.662876 7.703924 8.138375 35 H 10.588635 11.271610 11.244033 7.000159 7.460855 36 H 10.779878 11.493686 11.249355 7.435860 7.381532 37 H 11.154206 12.123394 11.516386 7.825380 8.101747 38 H 11.030546 11.972725 11.560299 7.488937 8.210049 6 7 8 9 10 6 C 0.000000 7 N 1.368783 0.000000 8 C 2.416927 1.401833 0.000000 9 H 3.283841 2.037974 2.473725 0.000000 10 H 4.067647 3.405664 4.309268 2.474266 0.000000 11 H 3.468121 2.729755 3.274664 2.446873 1.761668 12 H 2.871252 2.763502 3.892872 3.044512 1.760779 13 H 3.128168 2.591163 3.569949 2.230638 3.413186 14 C 2.356182 2.673861 2.312223 4.549582 5.917901 15 O 3.515281 2.270794 1.216956 2.245050 4.317126 16 N 3.564085 4.020028 3.547074 5.875474 7.236508 17 H 1.071170 2.083336 3.361637 3.590778 3.834378 18 O 2.353112 3.607908 4.149252 5.611946 6.242844 19 H 4.364158 4.594516 3.840389 6.286608 7.786820 20 C 4.061316 4.876135 4.707999 6.860120 7.954477 21 C 3.577244 4.693819 4.930140 6.728598 7.506927 22 C 4.704239 5.927361 6.278829 7.946561 8.534342 23 C 5.447959 6.232311 5.946305 8.189066 9.317057 24 C 5.937374 7.078065 7.245327 9.110359 9.819272 25 H 4.805994 6.126177 6.695226 8.085020 8.431130 26 C 6.252660 7.213946 7.110411 9.223526 10.170541 27 O 6.204997 6.756594 6.193460 8.587271 9.925907 28 H 6.829049 8.026142 8.269115 10.052101 10.646714 29 H 7.307164 8.230670 8.047337 10.225170 11.212810 30 C 6.928083 7.394998 6.758398 9.129720 10.709577 31 C 8.404078 8.889875 8.222678 10.621935 12.173934 32 H 6.706888 7.263205 6.769170 9.020712 10.617196 33 H 6.871138 7.139633 6.337910 8.724267 10.471670 34 N 9.349341 9.750224 9.023636 11.375528 13.105885 35 H 8.717355 9.130853 8.371594 10.823513 12.330317 36 H 8.685761 9.316084 8.781524 11.143947 12.554339 37 H 9.288901 9.739206 9.101004 11.368679 13.126875 38 H 9.360000 9.621684 8.782543 11.126960 12.973724 11 12 13 14 15 11 H 0.000000 12 H 1.762118 0.000000 13 H 4.020913 3.552485 0.000000 14 C 4.796698 4.857290 4.886030 0.000000 15 O 3.333549 4.368627 3.874054 3.429935 0.000000 16 N 6.045170 6.091848 6.137163 1.347619 4.553173 17 H 3.625050 2.506438 2.997611 3.361375 4.350874 18 O 5.498669 4.742749 5.197362 2.458864 5.364862 19 H 6.485565 6.759971 6.767226 2.017300 4.657892 20 C 6.852558 6.598265 6.830414 2.395787 5.805897 21 C 6.606758 6.008142 6.405346 2.790345 6.124383 22 C 7.738063 6.946200 7.418769 4.168904 7.482128 23 C 8.153721 7.946045 8.173729 3.659501 6.974721 24 C 8.917455 8.243894 8.655352 4.994794 8.412741 25 H 7.810130 6.798658 7.369451 4.782173 7.911704 26 C 9.100712 8.683812 8.998656 4.798247 8.198559 27 O 8.645978 8.689886 8.790569 4.083572 7.066476 28 H 9.809913 9.028523 9.486313 6.043409 9.448379 29 H 10.098637 9.731227 10.031612 5.743181 9.095335 30 C 9.519840 9.581054 9.189669 4.792785 7.554253 31 C 10.929380 11.012008 10.713378 6.260135 8.977879 32 H 9.572253 9.476506 8.821750 4.775864 7.632702 33 H 9.261708 9.490333 8.924403 4.634530 6.999601 34 N 11.923678 12.042327 11.386730 7.215619 9.694240 35 H 10.975447 11.186100 11.124362 6.485074 9.059270 36 H 11.342126 11.283579 11.116634 6.676607 9.627920 37 H 12.051822 12.063488 11.189721 7.283517 9.812542 38 H 11.775306 12.021108 11.247481 7.163895 9.344861 16 17 18 19 20 16 N 0.000000 17 H 4.473884 0.000000 18 O 2.778104 2.631703 0.000000 19 H 0.995964 5.336183 3.767082 0.000000 20 C 1.397424 4.745701 2.390500 2.076487 0.000000 21 C 2.407135 3.982602 1.360674 3.300798 1.387002 22 C 3.674001 4.885738 2.352341 4.474124 2.404771 23 C 2.422713 6.111441 3.646411 2.625228 1.386693 24 C 4.163392 6.217141 3.618640 4.744449 2.768089 25 H 4.523033 4.747661 2.556753 5.394481 3.368070 26 C 3.685285 6.742019 4.124974 4.001263 2.402814 27 O 2.736693 7.004951 4.740736 2.413768 2.350291 28 H 5.237528 7.000713 4.479893 5.805692 3.842378 29 H 4.544282 7.814283 5.198727 4.691299 3.369011 30 C 3.507155 7.743574 5.571264 3.103622 3.284208 31 C 4.944363 9.200444 6.920264 4.477874 4.592880 32 H 3.587548 7.443359 5.265365 3.436168 3.209708 33 H 3.463909 7.771742 5.863508 2.847033 3.669757 34 N 5.970706 10.159108 7.989359 5.466322 5.746889 35 H 5.170227 9.559933 7.323598 4.568072 4.936865 36 H 5.344386 9.395991 6.962655 5.036223 4.712389 37 H 6.090036 10.044613 7.893148 5.709850 5.794675 38 H 5.988189 10.229944 8.226802 5.371201 5.997743 21 22 23 24 25 21 C 0.000000 22 C 1.379541 0.000000 23 C 2.394451 2.773237 0.000000 24 C 2.386812 1.385240 2.394037 0.000000 25 H 2.118430 1.073549 3.846468 2.152840 0.000000 26 C 2.764639 2.404123 1.384877 1.383875 3.385963 27 O 3.620282 4.132493 1.360482 3.652253 5.205467 28 H 3.358606 2.130337 3.368318 1.074300 2.478536 29 H 3.838268 3.383342 2.125311 2.146900 4.285569 30 C 4.494846 4.940744 2.382601 4.369860 5.986886 31 C 5.737841 5.950340 3.432508 5.089182 6.985087 32 H 4.212949 4.552171 2.457252 4.022498 5.533364 33 H 4.965564 5.637098 3.093176 5.255988 6.672076 34 N 6.869010 7.085156 4.698139 6.238116 8.085704 35 H 6.161258 6.451864 3.790276 5.612906 7.508937 36 H 5.685051 5.644653 3.406488 4.594162 6.632036 37 H 6.798734 6.940716 4.814663 6.112983 7.884994 38 H 7.204666 7.589860 5.097202 6.873420 8.608439 26 27 28 29 30 26 C 0.000000 27 O 2.401745 0.000000 28 H 2.133966 4.529530 0.000000 29 H 1.073873 2.638366 2.477022 0.000000 30 C 3.135511 1.419569 5.146029 3.143905 0.000000 31 C 3.765438 2.421151 5.651068 3.312278 1.524153 32 H 2.995637 2.071970 4.756679 3.114983 1.084021 33 H 4.080028 2.023256 6.106067 4.194426 1.085823 34 N 4.999986 3.722707 6.736884 4.526262 2.496977 35 H 4.234365 2.595346 6.199862 3.763736 2.133732 36 H 3.323772 2.727876 4.984674 2.623656 2.155923 37 H 5.005592 4.054063 6.559780 4.581579 2.725578 38 H 5.621434 3.994857 7.470447 5.271871 2.738930 31 32 33 34 35 31 C 0.000000 32 H 2.174170 0.000000 33 H 2.137259 1.749293 0.000000 34 N 1.451328 2.811658 2.711480 0.000000 35 H 1.083424 3.048959 2.485016 2.070017 0.000000 36 H 1.084592 2.509142 3.040569 2.063141 1.741335 37 H 2.044321 2.636024 3.013045 1.002014 2.919968 38 H 2.043543 3.153711 2.539377 1.001925 2.379831 36 37 38 36 H 0.000000 37 H 2.395184 0.000000 38 H 2.913914 1.613667 0.000000 Stoichiometry C14H16N4O4 Framework group C1[X(C14H16N4O4)] Deg. of freedom 108 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.849996 -0.386783 0.287695 2 6 0 5.513823 0.267596 -0.908127 3 8 0 5.201031 0.335403 1.426085 4 7 0 1.409695 -1.630657 -0.358577 5 6 0 1.361146 0.731728 0.062525 6 6 0 2.676753 0.723003 0.251089 7 7 0 3.389254 -0.442030 0.158316 8 6 0 2.772800 -1.650464 -0.194969 9 1 0 5.170160 -1.410856 0.365900 10 1 0 6.587895 0.268966 -0.769979 11 1 0 5.277996 -0.290392 -1.806684 12 1 0 5.179381 1.291419 -1.036483 13 1 0 4.959995 -0.157986 2.199447 14 6 0 0.748121 -0.535022 -0.248254 15 8 0 3.441795 -2.656265 -0.342592 16 7 0 -0.592375 -0.545589 -0.386227 17 1 0 3.227717 1.606001 0.504385 18 8 0 0.631919 1.884746 0.172734 19 1 0 -1.022094 -1.380277 -0.718765 20 6 0 -1.344927 0.629229 -0.307104 21 6 0 -0.715587 1.828371 -0.007499 22 6 0 -1.448148 2.983306 0.173091 23 6 0 -2.718820 0.610322 -0.494126 24 6 0 -2.825974 2.942486 0.035915 25 1 0 -0.931856 3.892969 0.414885 26 6 0 -3.461800 1.765978 -0.319986 27 8 0 -3.301047 -0.586851 -0.774665 28 1 0 -3.397287 3.843034 0.165285 29 1 0 -4.525175 1.729786 -0.465341 30 6 0 -3.958099 -1.271027 0.281442 31 6 0 -5.444790 -1.420833 -0.019141 32 1 0 -3.786564 -0.776426 1.230677 33 1 0 -3.512724 -2.259323 0.344081 34 7 0 -6.160069 -2.253473 0.930301 35 1 0 -5.556848 -1.848869 -1.008098 36 1 0 -5.924700 -0.448434 -0.040774 37 1 0 -6.089247 -1.893101 1.862583 38 1 0 -5.798742 -3.187870 0.944377 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5962126 0.1342049 0.1144290 Standard basis: 6-31G(d) (6D, 7F) There are 362 symmetry adapted cartesian basis functions of A symmetry. There are 362 symmetry adapted basis functions of A symmetry. 362 basis functions, 680 primitive gaussians, 362 cartesian basis functions 80 alpha electrons 80 beta electrons nuclear repulsion energy 1792.2525682374 Hartrees. NAtoms= 38 NActive= 38 NUniq= 38 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 362 RedAO= T EigKep= 3.05D-04 NBF= 362 NBsUse= 362 1.00D-06 EigRej= -1.00D+00 NBFU= 362 Initial guess from the checkpoint file: "gau.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 0.000848 0.000104 0.000088 Ang= 0.10 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1056.70240353 A.U. after 12 cycles NFock= 12 Conv=0.54D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004437337 -0.001073218 -0.001429505 2 6 -0.000609942 0.001693027 0.000956939 3 8 -0.002177401 0.000090490 0.000798862 4 7 0.005828538 -0.001878918 0.002075657 5 6 -0.000176940 0.000270297 0.000268739 6 6 0.000533057 0.000293303 -0.001291630 7 7 0.001728887 0.004621906 0.003104885 8 6 0.021163371 0.005640289 0.004697348 9 1 -0.000432868 0.000990528 -0.000247117 10 1 -0.000352142 -0.000407942 -0.000303226 11 1 -0.000057836 -0.000041726 -0.000033254 12 1 0.000271596 -0.000747808 -0.000454987 13 1 0.000162578 -0.000105268 -0.000069913 14 6 -0.000926144 -0.001293893 -0.004231315 15 8 -0.029445422 -0.008255015 -0.005321452 16 7 -0.000388377 0.000220133 0.004715404 17 1 -0.000201495 0.000114412 -0.000424766 18 8 0.000290969 -0.000203732 0.000904068 19 1 0.000183004 0.000090961 -0.000780578 20 6 -0.000599794 -0.000040895 0.001899071 21 6 0.000574207 0.000116439 -0.003222445 22 6 0.000017630 0.000043246 0.000060327 23 6 0.001163121 -0.000304269 -0.009629965 24 6 -0.001161074 -0.000034723 0.006194613 25 1 0.000156574 -0.000058593 -0.000685866 26 6 0.000223368 0.000335069 0.000282347 27 8 -0.001307660 -0.001980399 0.002471130 28 1 0.000086925 0.000180745 -0.000799855 29 1 -0.000084873 -0.000169578 -0.000282570 30 6 0.004288944 0.004559345 0.000277357 31 6 -0.001834451 0.000622276 -0.001651321 32 1 -0.002155477 -0.000968687 0.001154190 33 1 0.000155580 -0.000770493 -0.000129671 34 7 0.001306440 -0.001146524 -0.000270221 35 1 -0.000033986 -0.000222981 0.000209728 36 1 0.000365470 -0.000909702 0.000851118 37 1 -0.000757053 0.000245673 -0.000026105 38 1 -0.000234661 0.000486229 0.000363977 ------------------------------------------------------------------- Cartesian Forces: Max 0.029445422 RMS 0.004021879 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.031026567 RMS 0.002368125 Search for a local minimum. Step number 41 out of a maximum of 211 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 24 25 26 27 28 29 38 39 40 41 31 ITU= 0 0 0 0 0 0 0 0 0 0 1 -1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 -1 0 1 1 1 1 0 1 1 1 1 0 1 ITU= 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00559259 RMS(Int)= 0.00000723 Iteration 2 RMS(Cart)= 0.00001486 RMS(Int)= 0.00000083 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000083 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86521 0.00003 0.00000 0.00005 0.00005 2.86526 R2 2.63257 -0.00024 0.00000 -0.00038 -0.00038 2.63218 R3 2.77317 0.00041 0.00000 0.00065 0.00065 2.77383 R4 2.03297 0.00008 0.00000 0.00013 0.00013 2.03309 R5 2.04642 -0.00001 0.00000 -0.00001 -0.00001 2.04641 R6 2.04786 -0.00006 0.00000 -0.00010 -0.00010 2.04777 R7 2.04976 -0.00000 0.00000 -0.00000 -0.00000 2.04975 R8 1.79237 0.00008 0.00000 0.00012 0.00012 1.79250 R9 2.59465 -0.00518 0.00000 -0.00835 -0.00834 2.58631 R10 2.42759 0.00122 0.00000 0.00197 0.00197 2.42957 R11 2.51160 -0.00031 0.00000 -0.00050 -0.00051 2.51109 R12 2.72346 -0.00071 0.00000 -0.00114 -0.00114 2.72232 R13 2.58649 -0.00034 0.00000 -0.00055 -0.00055 2.58594 R14 2.58663 -0.00020 0.00000 -0.00032 -0.00032 2.58630 R15 2.02422 -0.00008 0.00000 -0.00013 -0.00013 2.02409 R16 2.64908 -0.00575 0.00000 -0.00927 -0.00927 2.63981 R17 2.29971 -0.03103 0.00000 -0.05000 -0.05000 2.24971 R18 2.54663 -0.00022 0.00000 -0.00036 -0.00036 2.54627 R19 1.88210 0.00006 0.00000 0.00010 0.00010 1.88220 R20 2.64075 0.00013 0.00000 0.00021 0.00021 2.64096 R21 2.57130 0.00027 0.00000 0.00044 0.00044 2.57174 R22 2.62105 -0.00004 0.00000 -0.00006 -0.00006 2.62099 R23 2.62047 -0.00002 0.00000 -0.00003 -0.00003 2.62044 R24 2.60696 -0.00000 0.00000 -0.00000 -0.00000 2.60695 R25 2.61772 -0.00001 0.00000 -0.00002 -0.00002 2.61770 R26 2.02871 0.00000 0.00000 0.00000 0.00000 2.02872 R27 2.61704 -0.00011 0.00000 -0.00018 -0.00017 2.61686 R28 2.57094 -0.00025 0.00000 -0.00040 -0.00040 2.57053 R29 2.61514 0.00008 0.00000 0.00013 0.00013 2.61527 R30 2.03013 -0.00001 0.00000 -0.00002 -0.00002 2.03012 R31 2.02933 -0.00002 0.00000 -0.00004 -0.00004 2.02929 R32 2.68260 0.00022 0.00000 0.00036 0.00036 2.68296 R33 2.88023 0.00008 0.00000 0.00013 0.00013 2.88036 R34 2.04850 0.00007 0.00000 0.00011 0.00011 2.04861 R35 2.05191 -0.00011 0.00000 -0.00018 -0.00018 2.05173 R36 2.74261 -0.00024 0.00000 -0.00038 -0.00038 2.74223 R37 2.04737 0.00003 0.00000 0.00005 0.00005 2.04742 R38 2.04958 -0.00004 0.00000 -0.00007 -0.00007 2.04952 R39 1.89353 -0.00003 0.00000 -0.00005 -0.00005 1.89348 R40 1.89336 -0.00003 0.00000 -0.00005 -0.00005 1.89331 A1 1.88645 -0.00029 0.00000 -0.00048 -0.00048 1.88597 A2 1.96332 -0.00042 0.00000 -0.00067 -0.00068 1.96264 A3 1.91545 0.00050 0.00000 0.00081 0.00081 1.91626 A4 1.92025 -0.00042 0.00000 -0.00068 -0.00068 1.91957 A5 1.93808 0.00085 0.00000 0.00138 0.00138 1.93946 A6 1.84087 -0.00018 0.00000 -0.00030 -0.00030 1.84058 A7 1.91153 -0.00024 0.00000 -0.00038 -0.00038 1.91115 A8 1.91395 0.00030 0.00000 0.00048 0.00048 1.91443 A9 1.94519 -0.00034 0.00000 -0.00055 -0.00055 1.94465 A10 1.89892 0.00023 0.00000 0.00037 0.00037 1.89929 A11 1.89622 -0.00025 0.00000 -0.00040 -0.00040 1.89582 A12 1.89736 0.00031 0.00000 0.00050 0.00050 1.89786 A13 1.90984 0.00015 0.00000 0.00025 0.00025 1.91009 A14 2.10987 -0.00093 0.00000 -0.00150 -0.00150 2.10837 A15 2.03294 -0.00062 0.00000 -0.00099 -0.00100 2.03195 A16 2.11939 0.00038 0.00000 0.00061 0.00061 2.12000 A17 2.13079 0.00024 0.00000 0.00039 0.00039 2.13118 A18 2.10741 -0.00040 0.00000 -0.00064 -0.00064 2.10677 A19 2.13801 -0.00008 0.00000 -0.00014 -0.00014 2.13787 A20 2.03746 0.00049 0.00000 0.00078 0.00079 2.03825 A21 2.07159 0.00091 0.00000 0.00146 0.00146 2.07305 A22 2.08564 -0.00054 0.00000 -0.00087 -0.00087 2.08477 A23 2.11987 -0.00032 0.00000 -0.00051 -0.00051 2.11936 A24 2.04223 0.00278 0.00000 0.00448 0.00448 2.04671 A25 2.14507 -0.00049 0.00000 -0.00079 -0.00079 2.14427 A26 2.09589 -0.00229 0.00000 -0.00369 -0.00369 2.09220 A27 2.15209 -0.00051 0.00000 -0.00083 -0.00083 2.15126 A28 2.09069 0.00033 0.00000 0.00053 0.00053 2.09122 A29 2.03989 0.00022 0.00000 0.00035 0.00035 2.04024 A30 2.06001 0.00014 0.00000 0.00023 0.00023 2.06024 A31 2.12151 -0.00016 0.00000 -0.00026 -0.00026 2.12124 A32 2.08417 0.00011 0.00000 0.00018 0.00018 2.08435 A33 2.07380 -0.00021 0.00000 -0.00034 -0.00034 2.07346 A34 2.08830 -0.00006 0.00000 -0.00009 -0.00009 2.08821 A35 2.11117 -0.00000 0.00000 -0.00001 -0.00001 2.11116 A36 2.08343 0.00007 0.00000 0.00011 0.00011 2.08354 A37 2.11039 0.00000 0.00000 0.00001 0.00001 2.11039 A38 2.06446 0.00003 0.00000 0.00005 0.00005 2.06451 A39 2.10729 0.00003 0.00000 0.00005 0.00005 2.10734 A40 2.08351 -0.00004 0.00000 -0.00007 -0.00007 2.08344 A41 2.07543 -0.00001 0.00000 -0.00001 -0.00001 2.07542 A42 2.12424 0.00005 0.00000 0.00008 0.00008 2.12432 A43 2.09810 0.00002 0.00000 0.00003 0.00003 2.09813 A44 2.05309 -0.00008 0.00000 -0.00014 -0.00014 2.05295 A45 2.13016 0.00024 0.00000 0.00038 0.00038 2.13054 A46 2.10309 0.00006 0.00000 0.00010 0.00009 2.10319 A47 2.08556 0.00022 0.00000 0.00036 0.00036 2.08592 A48 2.09357 -0.00022 0.00000 -0.00036 -0.00036 2.09321 A49 2.08896 -0.00001 0.00000 -0.00001 -0.00001 2.08895 A50 2.07842 0.00021 0.00000 0.00034 0.00034 2.07877 A51 2.11580 -0.00021 0.00000 -0.00033 -0.00033 2.11547 A52 2.05870 0.00022 0.00000 0.00036 0.00036 2.05906 A53 1.93064 -0.00037 0.00000 -0.00059 -0.00060 1.93005 A54 1.93726 -0.00117 0.00000 -0.00189 -0.00189 1.93537 A55 1.86684 0.00057 0.00000 0.00092 0.00092 1.86776 A56 1.95184 -0.00085 0.00000 -0.00138 -0.00138 1.95046 A57 1.89865 0.00153 0.00000 0.00246 0.00246 1.90111 A58 1.87535 0.00046 0.00000 0.00074 0.00074 1.87609 A59 1.99117 0.00032 0.00000 0.00051 0.00051 1.99169 A60 1.89625 -0.00015 0.00000 -0.00025 -0.00025 1.89600 A61 1.92561 -0.00104 0.00000 -0.00168 -0.00168 1.92393 A62 1.89601 0.00009 0.00000 0.00015 0.00015 1.89616 A63 1.88529 0.00074 0.00000 0.00120 0.00120 1.88649 A64 1.86527 0.00004 0.00000 0.00006 0.00006 1.86533 A65 1.94711 0.00031 0.00000 0.00050 0.00050 1.94761 A66 1.94604 0.00006 0.00000 0.00009 0.00009 1.94613 A67 1.87219 0.00033 0.00000 0.00053 0.00053 1.87272 D1 1.03349 0.00046 0.00000 0.00074 0.00074 1.03423 D2 3.11612 0.00077 0.00000 0.00125 0.00125 3.11736 D3 -1.06527 0.00114 0.00000 0.00184 0.00184 -1.06343 D4 -3.12615 -0.00054 0.00000 -0.00087 -0.00087 -3.12703 D5 -1.04353 -0.00023 0.00000 -0.00037 -0.00037 -1.04389 D6 1.05827 0.00014 0.00000 0.00023 0.00023 1.05850 D7 -1.08250 -0.00070 0.00000 -0.00114 -0.00114 -1.08363 D8 1.00013 -0.00039 0.00000 -0.00063 -0.00063 0.99950 D9 3.10192 -0.00002 0.00000 -0.00003 -0.00003 3.10189 D10 -2.92535 -0.00054 0.00000 -0.00088 -0.00088 -2.92623 D11 1.20792 0.00043 0.00000 0.00069 0.00069 1.20861 D12 -0.82346 0.00040 0.00000 0.00065 0.00065 -0.82281 D13 -1.23164 -0.00031 0.00000 -0.00050 -0.00050 -1.23214 D14 1.79331 0.00017 0.00000 0.00027 0.00027 1.79358 D15 0.87256 -0.00126 0.00000 -0.00203 -0.00203 0.87053 D16 -2.38568 -0.00078 0.00000 -0.00126 -0.00126 -2.38694 D17 2.96400 -0.00057 0.00000 -0.00092 -0.00092 2.96308 D18 -0.29424 -0.00009 0.00000 -0.00015 -0.00015 -0.29439 D19 0.05219 0.00006 0.00000 0.00010 0.00010 0.05229 D20 -3.08997 -0.00050 0.00000 -0.00080 -0.00080 -3.09078 D21 -0.01165 0.00021 0.00000 0.00034 0.00034 -0.01130 D22 -3.11803 -0.00081 0.00000 -0.00130 -0.00130 -3.11934 D23 -0.00716 0.00046 0.00000 0.00074 0.00074 -0.00642 D24 -3.12130 0.00023 0.00000 0.00038 0.00038 -3.12092 D25 3.12331 0.00087 0.00000 0.00141 0.00141 3.12471 D26 0.00917 0.00065 0.00000 0.00104 0.00104 0.01021 D27 -0.01247 -0.00040 0.00000 -0.00064 -0.00064 -0.01311 D28 3.09487 0.00060 0.00000 0.00097 0.00097 3.09584 D29 3.14033 -0.00081 0.00000 -0.00131 -0.00131 3.13902 D30 -0.03552 0.00018 0.00000 0.00029 0.00029 -0.03522 D31 -3.12109 -0.00048 0.00000 -0.00078 -0.00078 -3.12187 D32 0.00875 -0.00005 0.00000 -0.00008 -0.00008 0.00867 D33 3.07260 0.00014 0.00000 0.00023 0.00023 3.07283 D34 0.05004 -0.00033 0.00000 -0.00054 -0.00054 0.04951 D35 -0.09491 0.00035 0.00000 0.00056 0.00056 -0.09435 D36 -3.11747 -0.00013 0.00000 -0.00020 -0.00020 -3.11768 D37 -3.09347 -0.00060 0.00000 -0.00097 -0.00097 -3.09444 D38 0.04867 -0.00006 0.00000 -0.00009 -0.00009 0.04858 D39 -0.07185 -0.00003 0.00000 -0.00004 -0.00004 -0.07189 D40 3.07030 0.00052 0.00000 0.00083 0.00083 3.07113 D41 -0.17243 0.00100 0.00000 0.00161 0.00161 -0.17082 D42 -3.11290 0.00049 0.00000 0.00079 0.00079 -3.11211 D43 3.00214 0.00006 0.00000 0.00009 0.00009 3.00224 D44 0.06168 -0.00045 0.00000 -0.00073 -0.00073 0.06095 D45 -0.06261 0.00060 0.00000 0.00096 0.00096 -0.06165 D46 3.10464 0.00019 0.00000 0.00030 0.00030 3.10494 D47 -3.00036 0.00007 0.00000 0.00012 0.00012 -3.00024 D48 0.16689 -0.00033 0.00000 -0.00054 -0.00054 0.16636 D49 -0.00786 0.00018 0.00000 0.00029 0.00028 -0.00757 D50 3.08487 0.00168 0.00000 0.00271 0.00271 3.08758 D51 0.03360 -0.00044 0.00000 -0.00070 -0.00070 0.03290 D52 -3.05792 -0.00198 0.00000 -0.00319 -0.00319 -3.06111 D53 -3.13324 -0.00004 0.00000 -0.00006 -0.00006 -3.13330 D54 0.05842 -0.00158 0.00000 -0.00255 -0.00254 0.05588 D55 3.06236 0.00236 0.00000 0.00381 0.00381 3.06616 D56 -0.01554 -0.00060 0.00000 -0.00097 -0.00097 -0.01651 D57 -0.05365 0.00196 0.00000 0.00315 0.00315 -0.05049 D58 -3.13154 -0.00101 0.00000 -0.00163 -0.00162 -3.13317 D59 -3.10703 -0.00170 0.00000 -0.00273 -0.00273 -3.10976 D60 0.03696 -0.00110 0.00000 -0.00177 -0.00177 0.03519 D61 -0.01421 -0.00019 0.00000 -0.00031 -0.00031 -0.01453 D62 3.12977 0.00040 0.00000 0.00065 0.00065 3.13042 D63 -0.03525 0.00161 0.00000 0.00260 0.00260 -0.03265 D64 -3.12969 0.00016 0.00000 0.00026 0.00026 -3.12943 D65 3.10388 0.00100 0.00000 0.00161 0.00161 3.10549 D66 0.00944 -0.00046 0.00000 -0.00073 -0.00073 0.00871 D67 0.00512 -0.00057 0.00000 -0.00091 -0.00091 0.00420 D68 -3.13698 -0.00118 0.00000 -0.00190 -0.00190 -3.13887 D69 3.08012 0.00252 0.00000 0.00406 0.00406 3.08419 D70 -0.06197 0.00191 0.00000 0.00308 0.00308 -0.05889 D71 1.76027 0.00240 0.00000 0.00387 0.00387 1.76414 D72 -1.31638 -0.00062 0.00000 -0.00099 -0.00099 -1.31737 D73 0.03978 -0.00123 0.00000 -0.00199 -0.00199 0.03779 D74 -3.10130 -0.00061 0.00000 -0.00098 -0.00098 -3.10229 D75 3.13400 0.00024 0.00000 0.00038 0.00038 3.13438 D76 -0.00708 0.00086 0.00000 0.00139 0.00139 -0.00569 D77 2.04773 -0.00137 0.00000 -0.00221 -0.00221 2.04553 D78 -0.12956 0.00085 0.00000 0.00137 0.00137 -0.12819 D79 -2.17032 0.00060 0.00000 0.00096 0.00096 -2.16936 D80 3.01482 0.00131 0.00000 0.00211 0.00211 3.01694 D81 0.89691 0.00109 0.00000 0.00176 0.00176 0.89867 D82 -1.14254 0.00172 0.00000 0.00278 0.00278 -1.13976 D83 -1.09939 -0.00111 0.00000 -0.00178 -0.00178 -1.10117 D84 3.06589 -0.00133 0.00000 -0.00214 -0.00214 3.06375 D85 1.02644 -0.00070 0.00000 -0.00112 -0.00112 1.02531 D86 0.96918 -0.00008 0.00000 -0.00013 -0.00013 0.96905 D87 -1.14873 -0.00030 0.00000 -0.00048 -0.00048 -1.14922 D88 3.09500 0.00033 0.00000 0.00053 0.00053 3.09553 D89 1.02911 0.00016 0.00000 0.00026 0.00026 1.02937 D90 -1.06379 -0.00051 0.00000 -0.00083 -0.00083 -1.06461 D91 -3.13604 0.00024 0.00000 0.00039 0.00039 -3.13564 D92 1.05425 -0.00043 0.00000 -0.00069 -0.00069 1.05356 D93 -1.11878 0.00073 0.00000 0.00118 0.00118 -1.11760 D94 3.07151 0.00006 0.00000 0.00010 0.00010 3.07161 Item Value Threshold Converged? Maximum Force 0.031027 0.000450 NO RMS Force 0.002368 0.000300 NO Maximum Displacement 0.053914 0.001800 NO RMS Displacement 0.005592 0.001200 NO Predicted change in Energy=-1.488329D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 7.040514 -5.449346 2.364221 2 6 0 6.915657 -6.004536 3.769614 3 8 0 6.889290 -6.504839 1.468000 4 7 0 5.462383 -2.126949 1.884875 5 6 0 3.791425 -3.845987 1.772995 6 6 0 4.733072 -4.766693 1.950042 7 7 0 6.046663 -4.406345 2.083181 8 6 0 6.436258 -3.064914 2.096769 9 1 0 7.997738 -4.973067 2.244353 10 1 0 7.677850 -6.756862 3.930135 11 1 0 7.053838 -5.207488 4.490640 12 1 0 5.943129 -6.456595 3.932000 13 1 0 7.150215 -6.222530 0.600842 14 6 0 4.233341 -2.475259 1.739660 15 8 0 7.576686 -2.780531 2.286067 16 7 0 3.294285 -1.537551 1.506334 17 1 0 4.515653 -5.815271 1.971752 18 8 0 2.475994 -4.190058 1.618620 19 1 0 3.554801 -0.580700 1.599158 20 6 0 1.943479 -1.871954 1.377477 21 6 0 1.559692 -3.204169 1.417441 22 6 0 0.246772 -3.566673 1.198431 23 6 0 0.981769 -0.892586 1.180422 24 6 0 -0.697715 -2.583455 0.953305 25 1 0 -0.015898 -4.607228 1.225980 26 6 0 -0.339623 -1.246698 0.965582 27 8 0 1.398909 0.401426 1.137313 28 1 0 -1.722808 -2.862354 0.793607 29 1 0 -1.069247 -0.473795 0.812510 30 6 0 1.532558 1.016037 -0.135521 31 6 0 0.571011 2.191400 -0.266669 32 1 0 1.393389 0.292444 -0.930678 33 1 0 2.551299 1.385073 -0.204732 34 7 0 0.755543 2.976633 -1.472952 35 1 0 0.698201 2.840141 0.591712 36 1 0 -0.455058 1.840607 -0.246907 37 1 0 0.641611 2.418475 -2.297245 38 1 0 1.671322 3.381197 -1.511332 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.516230 0.000000 3 O 1.392891 2.355510 0.000000 4 N 3.709258 4.549717 4.623394 0.000000 5 C 3.671088 4.290297 4.093810 2.399939 0.000000 6 C 2.441690 3.099480 2.811191 2.739414 1.328813 7 N 1.467847 2.480609 2.343532 2.361431 2.344422 8 C 2.474302 3.416081 3.526141 1.368616 2.776696 9 H 1.075866 2.135709 2.043944 3.828529 4.380132 10 H 2.137260 1.082913 2.597585 5.525168 5.313261 11 H 2.140170 1.083632 3.293409 4.337333 4.458992 12 H 2.162576 1.084683 2.639856 4.813281 4.013279 13 H 1.928563 3.184911 0.948549 4.612082 4.278244 14 C 4.137088 4.875585 4.833775 1.285672 1.440589 15 O 2.723263 3.609997 3.874560 2.249089 3.965682 16 N 5.483826 6.179864 6.131841 2.278449 2.376369 17 H 2.581251 3.004688 2.522582 3.808880 2.107627 18 O 4.793388 5.256397 4.985787 3.639482 1.368421 19 H 6.036491 6.739750 6.799370 2.472122 3.278461 20 C 6.304853 6.893700 6.777379 3.564430 2.732791 21 C 5.998052 6.485455 6.269098 4.075523 2.349251 22 C 7.145520 7.551700 7.268324 5.454045 3.601764 23 C 7.672929 8.249059 8.153459 4.700618 4.119210 24 C 8.371631 8.809019 8.555981 6.246841 4.734792 25 H 7.197062 7.514585 7.165272 6.049586 3.921023 26 C 8.607257 9.118043 8.953081 5.939968 4.947098 27 O 8.219765 8.854370 8.828937 4.843898 4.916171 28 H 9.271201 9.661936 9.375006 7.304701 5.686256 29 H 9.640132 10.153435 10.007071 6.822395 5.993358 30 C 8.853670 9.670381 9.371736 5.422535 5.690711 31 C 10.351669 11.122926 10.888264 6.870429 7.140121 32 H 8.701410 9.604173 9.064305 5.507950 5.494272 33 H 8.570989 9.457767 9.157887 5.017485 5.728289 34 N 11.190258 12.086889 11.669206 7.712062 8.142536 35 H 10.586893 11.268723 11.243936 7.002976 7.461083 36 H 10.777059 11.489392 11.248414 7.436538 7.379022 37 H 11.161444 12.129202 11.525454 7.835231 8.107506 38 H 11.037510 11.978457 11.568808 7.499736 8.216680 6 7 8 9 10 6 C 0.000000 7 N 1.368612 0.000000 8 C 2.412141 1.396927 0.000000 9 H 3.284396 2.038098 2.470030 0.000000 10 H 4.068570 3.405428 4.305028 2.475099 0.000000 11 H 3.469134 2.729851 3.271490 2.447796 1.761851 12 H 2.871962 2.762675 3.887769 3.044738 1.760517 13 H 3.127681 2.591078 3.566240 2.231722 3.412932 14 C 2.354711 2.671187 2.308260 4.545816 5.915653 15 O 3.484809 2.241742 1.190497 2.232989 4.303999 16 N 3.562912 4.017252 3.543084 5.871108 7.234063 17 H 1.071102 2.083622 3.356906 3.592845 3.836841 18 O 2.353029 3.607253 4.144667 5.611978 6.244269 19 H 4.362794 4.591211 3.836890 6.280832 7.783185 20 C 4.060686 4.874144 4.703785 6.857290 7.953704 21 C 3.577078 4.692691 4.925624 6.727646 7.507804 22 C 4.704450 5.926767 6.274432 7.946657 8.535832 23 C 5.447320 6.230139 5.942234 8.185725 9.316016 24 C 5.937462 7.077159 7.241055 9.109772 9.819824 25 H 4.806496 6.126156 6.690838 8.086364 8.433691 26 C 6.252340 7.212285 7.106199 9.221316 10.170072 27 O 6.203758 6.753588 6.189584 8.582264 9.923006 28 H 6.829512 8.025683 8.264963 10.052303 10.647881 29 H 7.306836 8.228957 8.043371 10.222712 11.211968 30 C 6.930572 7.396081 6.758960 9.128620 10.710375 31 C 8.405451 8.890152 8.222882 10.620315 12.173402 32 H 6.711698 7.267387 6.772577 9.023516 10.621425 33 H 6.873674 7.140913 6.339731 8.722823 10.472332 34 N 9.353968 9.754507 9.028495 11.378289 13.109257 35 H 8.717176 9.129188 8.370195 10.819458 12.327328 36 H 8.683299 9.312684 8.777652 11.139222 12.550233 37 H 9.295489 9.745814 9.107845 11.374251 13.133001 38 H 9.367152 9.628601 8.790640 11.132045 12.979530 11 12 13 14 15 11 H 0.000000 12 H 1.762391 0.000000 13 H 4.021210 3.550839 0.000000 14 C 4.794598 4.856004 4.883350 0.000000 15 O 3.320185 4.346384 3.856063 3.401427 0.000000 16 N 6.042247 6.090749 6.134912 1.347428 4.526802 17 H 3.627200 2.508297 2.997695 3.359948 4.321848 18 O 5.499120 4.744465 5.197611 2.458344 5.333789 19 H 6.481596 6.758136 6.764161 2.017302 4.635370 20 C 6.850791 6.598615 6.829406 2.395542 5.777895 21 C 6.606321 6.009643 6.405567 2.789898 6.094111 22 C 7.737380 6.947844 7.420796 4.168554 7.451752 23 C 8.151438 7.946350 8.172757 3.659279 6.948361 24 C 8.915428 8.244674 8.657777 4.994534 8.383365 25 H 7.810216 6.800934 7.372460 4.781756 7.880859 26 C 9.098195 8.684218 8.999424 4.797974 8.170941 27 O 8.641929 8.688651 8.788749 4.083153 7.043395 28 H 9.808018 9.029655 9.489915 6.043225 9.418849 29 H 10.095593 9.731317 10.032563 5.743074 9.068878 30 C 9.519357 9.583219 9.192233 4.795798 7.537207 31 C 10.927148 11.012552 10.716003 6.262245 8.961922 32 H 9.574999 9.481313 8.827881 4.780816 7.617334 33 H 9.261815 9.492566 8.926063 4.638112 6.986476 34 N 11.925300 12.046176 11.393729 7.220739 9.685203 35 H 10.970874 11.184636 11.124773 6.486021 9.043027 36 H 11.335938 11.280231 11.116341 6.674895 9.606236 37 H 12.056008 12.069650 11.199455 7.290113 9.804676 38 H 11.779671 12.027483 11.256604 7.171538 9.341330 16 17 18 19 20 16 N 0.000000 17 H 4.472946 0.000000 18 O 2.778129 2.631773 0.000000 19 H 0.996017 5.335054 3.767183 0.000000 20 C 1.397536 4.745418 2.390676 2.076738 0.000000 21 C 2.407141 3.982816 1.360904 3.300919 1.386970 22 C 3.674163 4.886467 2.352572 4.474335 2.404775 23 C 2.422794 6.111250 3.646649 2.625473 1.386679 24 C 4.163630 6.217803 3.618874 4.744686 2.768043 25 H 4.523143 4.748736 2.556897 5.394635 3.368061 26 C 3.685417 6.742251 4.125231 4.001439 2.402740 27 O 2.736468 7.004121 4.740622 2.413658 2.349998 28 H 5.237777 7.001867 4.480333 5.805860 3.842324 29 H 4.544599 7.814494 5.198958 4.691702 3.369058 30 C 3.510012 7.746369 5.574093 3.106146 3.286109 31 C 4.946194 9.202039 6.921436 4.479827 4.593226 32 H 3.591840 7.448276 5.269134 3.440080 3.211666 33 H 3.467204 7.774363 5.866205 2.850490 3.671655 34 N 5.974882 10.163759 7.992448 5.470679 5.748472 35 H 5.171109 9.560000 7.323850 4.569164 4.936799 36 H 5.342600 9.393768 6.959897 5.034844 4.709003 37 H 6.095411 10.051224 7.897573 5.715215 5.797087 38 H 5.994531 10.237047 8.232132 5.377664 6.001240 21 22 23 24 25 21 C 0.000000 22 C 1.379541 0.000000 23 C 2.394491 2.773317 0.000000 24 C 2.386754 1.385229 2.394011 0.000000 25 H 2.118423 1.073550 3.846555 2.152878 0.000000 26 C 2.764646 2.404239 1.384785 1.383944 3.386115 27 O 3.620032 4.132428 1.360268 3.652287 5.205397 28 H 3.358692 2.130539 3.368137 1.074292 2.478927 29 H 3.838255 3.383303 2.125420 2.146748 4.285531 30 C 4.496950 4.943066 2.382838 4.372185 5.989367 31 C 5.738107 5.950382 3.431292 5.088933 6.985257 32 H 4.215165 4.554187 2.455702 4.024040 5.535707 33 H 4.967481 5.639104 3.093510 5.257980 6.674212 34 N 6.870468 7.085900 4.697066 6.238049 8.086675 35 H 6.160980 6.451291 3.789490 5.612016 7.508365 36 H 5.681463 5.640943 3.401776 4.590393 6.628486 37 H 6.801167 6.942452 4.813834 6.113850 7.887074 38 H 7.208136 7.592434 5.097671 6.874871 8.611303 26 27 28 29 30 26 C 0.000000 27 O 2.401728 0.000000 28 H 2.133804 4.529405 0.000000 29 H 1.073853 2.638807 2.476432 0.000000 30 C 3.136473 1.419759 5.148068 3.144480 0.000000 31 C 3.764068 2.420865 5.650329 3.310337 1.524222 32 H 2.994677 2.070868 4.757793 3.112941 1.084080 33 H 4.080843 2.024018 6.107807 4.195059 1.085730 34 N 4.998235 3.722781 6.735969 4.523123 2.497281 35 H 4.233097 2.595381 6.198427 3.762286 2.133630 36 H 3.318870 2.724793 4.980732 2.618405 2.154748 37 H 5.004233 4.054401 6.559801 4.578518 2.726475 38 H 5.621069 3.996069 7.470930 5.269907 2.739725 31 32 33 34 35 31 C 0.000000 32 H 2.173304 0.000000 33 H 2.139052 1.749740 0.000000 34 N 1.451125 2.811722 2.714072 0.000000 35 H 1.083448 3.048232 2.487070 2.069966 0.000000 36 H 1.084557 2.506214 3.040966 2.063807 1.741367 37 H 2.044452 2.636794 3.015533 1.001987 2.920116 38 H 2.043402 3.155124 2.542848 1.001897 2.379601 36 37 38 36 H 0.000000 37 H 2.395934 0.000000 38 H 2.914393 1.613939 0.000000 Stoichiometry C14H16N4O4 Framework group C1[X(C14H16N4O4)] Deg. of freedom 108 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.850350 -0.393682 0.284853 2 6 0 5.513702 0.260097 -0.911597 3 8 0 5.203754 0.328226 1.422437 4 7 0 1.413107 -1.631357 -0.357114 5 6 0 1.362599 0.730644 0.064913 6 6 0 2.678136 0.720885 0.252024 7 7 0 3.388968 -0.444791 0.157075 8 6 0 2.772001 -1.647597 -0.195083 9 1 0 5.167449 -1.418844 0.362185 10 1 0 6.587910 0.259313 -0.774563 11 1 0 5.275527 -0.296393 -1.810401 12 1 0 5.181380 1.284865 -1.037884 13 1 0 4.962499 -0.164198 2.196426 14 6 0 0.749845 -0.535656 -0.245432 15 8 0 3.428041 -2.630428 -0.339786 16 7 0 -0.590455 -0.546747 -0.383400 17 1 0 3.229818 1.603346 0.505338 18 8 0 0.633906 1.883636 0.175334 19 1 0 -1.020095 -1.381648 -0.715663 20 6 0 -1.343277 0.627989 -0.303655 21 6 0 -0.713871 1.827194 -0.004589 22 6 0 -1.446091 2.982819 0.172946 23 6 0 -2.717205 0.608863 -0.490295 24 6 0 -2.823629 2.942595 0.032827 25 1 0 -0.929655 3.892647 0.413814 26 6 0 -3.459771 1.765243 -0.319970 27 8 0 -3.298851 -0.588034 -0.772172 28 1 0 -3.395011 3.843473 0.159495 29 1 0 -4.522969 1.729608 -0.466602 30 6 0 -3.959638 -1.272073 0.281947 31 6 0 -5.445882 -1.418359 -0.022901 32 1 0 -3.791090 -0.775230 1.230614 33 1 0 -3.514684 -2.260266 0.347518 34 7 0 -6.166639 -2.247978 0.924730 35 1 0 -5.555856 -1.846778 -1.011953 36 1 0 -5.921475 -0.443945 -0.047204 37 1 0 -6.098412 -1.887232 1.857032 38 1 0 -5.808607 -3.183588 0.940368 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5986420 0.1342224 0.1145063 Standard basis: 6-31G(d) (6D, 7F) There are 362 symmetry adapted cartesian basis functions of A symmetry. There are 362 symmetry adapted basis functions of A symmetry. 362 basis functions, 680 primitive gaussians, 362 cartesian basis functions 80 alpha electrons 80 beta electrons nuclear repulsion energy 1793.8631406007 Hartrees. NAtoms= 38 NActive= 38 NUniq= 38 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 362 RedAO= T EigKep= 3.05D-04 NBF= 362 NBsUse= 362 1.00D-06 EigRej= -1.00D+00 NBFU= 362 Initial guess from the checkpoint file: "gau.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000126 0.000017 0.000258 Ang= -0.03 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1056.70294528 A.U. after 12 cycles NFock= 12 Conv=0.50D-08 -V/T= 2.0013 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003130121 -0.000671661 -0.001416885 2 6 -0.000405043 0.001498463 0.000805464 3 8 -0.001789664 -0.000164498 0.000597766 4 7 -0.003161307 0.001206110 0.000417433 5 6 -0.000023492 -0.000089510 0.000307472 6 6 0.000682369 -0.000493194 -0.001179537 7 7 -0.002440599 -0.002426383 0.002539148 8 6 -0.012270112 -0.002987054 -0.000960928 9 1 -0.000393000 0.000590569 -0.000291857 10 1 -0.000308697 -0.000420652 -0.000191248 11 1 -0.000077337 -0.000028669 0.000017410 12 1 0.000271538 -0.000667608 -0.000434044 13 1 0.000075850 -0.000104038 0.000023209 14 6 0.001105322 0.000152709 -0.003807096 15 8 0.016572930 0.004453871 0.002327062 16 7 -0.000807700 0.000392908 0.004479242 17 1 -0.000293114 0.000017677 -0.000391336 18 8 -0.000549943 -0.000028272 0.000649246 19 1 0.000141420 -0.000013751 -0.000777188 20 6 -0.000339142 0.000046352 0.001783094 21 6 0.000817909 -0.000208129 -0.002969882 22 6 -0.000076639 0.000083298 0.000113406 23 6 0.001074750 -0.000443125 -0.009139547 24 6 -0.001058833 -0.000011982 0.005830211 25 1 0.000147041 -0.000055931 -0.000659802 26 6 0.000158270 0.000271677 0.000283409 27 8 -0.001115298 -0.001561889 0.002304726 28 1 0.000077365 0.000137784 -0.000755111 29 1 -0.000081649 -0.000140131 -0.000272272 30 6 0.003796089 0.003984882 0.000239092 31 6 -0.001552474 0.000531514 -0.001395628 32 1 -0.001952419 -0.000852489 0.001043861 33 1 0.000133711 -0.000657146 -0.000078121 34 7 0.001205938 -0.001058190 -0.000309416 35 1 -0.000070974 -0.000184484 0.000185272 36 1 0.000320129 -0.000774167 0.000755757 37 1 -0.000717170 0.000219228 -0.000012441 38 1 -0.000226146 0.000455914 0.000340056 ------------------------------------------------------------------- Cartesian Forces: Max 0.016572930 RMS 0.002548420 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017309866 RMS 0.001403827 Search for a local minimum. Step number 42 out of a maximum of 211 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 24 25 26 27 28 29 38 39 40 41 42 31 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 -1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 -1 0 1 1 1 1 0 1 1 1 1 0 ITU= 1 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00842475 RMS(Int)= 0.00001374 Iteration 2 RMS(Cart)= 0.00002897 RMS(Int)= 0.00000177 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000177 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86526 0.00009 0.00000 0.00025 0.00025 2.86551 R2 2.63218 -0.00001 0.00000 -0.00003 -0.00003 2.63215 R3 2.77383 0.00015 0.00000 0.00043 0.00043 2.77426 R4 2.03309 -0.00006 0.00000 -0.00016 -0.00016 2.03293 R5 2.04641 0.00005 0.00000 0.00013 0.00013 2.04654 R6 2.04777 -0.00002 0.00000 -0.00006 -0.00006 2.04771 R7 2.04975 -0.00003 0.00000 -0.00009 -0.00009 2.04967 R8 1.79250 -0.00003 0.00000 -0.00009 -0.00009 1.79241 R9 2.58631 0.00288 0.00000 0.00832 0.00832 2.59463 R10 2.42957 -0.00041 0.00000 -0.00119 -0.00119 2.42838 R11 2.51109 0.00026 0.00000 0.00074 0.00074 2.51184 R12 2.72232 0.00036 0.00000 0.00104 0.00104 2.72335 R13 2.58594 0.00029 0.00000 0.00085 0.00085 2.58679 R14 2.58630 0.00008 0.00000 0.00023 0.00023 2.58653 R15 2.02409 0.00003 0.00000 0.00010 0.00010 2.02419 R16 2.63981 0.00313 0.00000 0.00903 0.00903 2.64884 R17 2.24971 0.01731 0.00000 0.05000 0.05000 2.29971 R18 2.54627 0.00017 0.00000 0.00048 0.00048 2.54675 R19 1.88220 -0.00005 0.00000 -0.00014 -0.00014 1.88206 R20 2.64096 -0.00004 0.00000 -0.00011 -0.00011 2.64085 R21 2.57174 -0.00015 0.00000 -0.00043 -0.00043 2.57131 R22 2.62099 -0.00002 0.00000 -0.00006 -0.00006 2.62094 R23 2.62044 0.00006 0.00000 0.00018 0.00018 2.62062 R24 2.60695 0.00006 0.00000 0.00018 0.00018 2.60713 R25 2.61770 -0.00006 0.00000 -0.00018 -0.00018 2.61753 R26 2.02872 0.00000 0.00000 0.00000 0.00000 2.02872 R27 2.61686 -0.00005 0.00000 -0.00015 -0.00015 2.61672 R28 2.57053 -0.00005 0.00000 -0.00016 -0.00016 2.57038 R29 2.61527 0.00004 0.00000 0.00013 0.00013 2.61540 R30 2.03012 0.00000 0.00000 0.00001 0.00001 2.03013 R31 2.02929 -0.00001 0.00000 -0.00002 -0.00002 2.02927 R32 2.68296 0.00012 0.00000 0.00035 0.00035 2.68330 R33 2.88036 0.00007 0.00000 0.00020 0.00020 2.88056 R34 2.04861 0.00005 0.00000 0.00016 0.00016 2.04877 R35 2.05173 -0.00009 0.00000 -0.00027 -0.00027 2.05146 R36 2.74223 -0.00019 0.00000 -0.00055 -0.00055 2.74168 R37 2.04742 0.00003 0.00000 0.00008 0.00008 2.04750 R38 2.04952 -0.00004 0.00000 -0.00011 -0.00011 2.04940 R39 1.89348 -0.00003 0.00000 -0.00009 -0.00009 1.89339 R40 1.89331 -0.00004 0.00000 -0.00010 -0.00010 1.89321 A1 1.88597 -0.00036 0.00000 -0.00104 -0.00104 1.88493 A2 1.96264 -0.00036 0.00000 -0.00103 -0.00103 1.96161 A3 1.91626 0.00042 0.00000 0.00121 0.00121 1.91747 A4 1.91957 -0.00027 0.00000 -0.00079 -0.00079 1.91878 A5 1.93946 0.00069 0.00000 0.00200 0.00200 1.94146 A6 1.84058 -0.00009 0.00000 -0.00026 -0.00026 1.84032 A7 1.91115 -0.00009 0.00000 -0.00026 -0.00026 1.91088 A8 1.91443 0.00031 0.00000 0.00088 0.00088 1.91532 A9 1.94465 -0.00037 0.00000 -0.00106 -0.00106 1.94358 A10 1.89929 0.00015 0.00000 0.00045 0.00045 1.89973 A11 1.89582 -0.00026 0.00000 -0.00076 -0.00076 1.89506 A12 1.89786 0.00027 0.00000 0.00078 0.00078 1.89864 A13 1.91009 0.00013 0.00000 0.00036 0.00036 1.91045 A14 2.10837 0.00051 0.00000 0.00147 0.00148 2.10984 A15 2.03195 0.00037 0.00000 0.00107 0.00107 2.03301 A16 2.12000 -0.00024 0.00000 -0.00069 -0.00069 2.11931 A17 2.13118 -0.00013 0.00000 -0.00037 -0.00037 2.13082 A18 2.10677 0.00028 0.00000 0.00081 0.00081 2.10758 A19 2.13787 -0.00049 0.00000 -0.00142 -0.00142 2.13645 A20 2.03825 0.00022 0.00000 0.00062 0.00062 2.03887 A21 2.07305 -0.00031 0.00000 -0.00089 -0.00090 2.07215 A22 2.08477 0.00022 0.00000 0.00065 0.00065 2.08542 A23 2.11936 0.00013 0.00000 0.00039 0.00039 2.11975 A24 2.04671 -0.00148 0.00000 -0.00427 -0.00427 2.04244 A25 2.14427 0.00035 0.00000 0.00101 0.00101 2.14528 A26 2.09220 0.00113 0.00000 0.00326 0.00326 2.09546 A27 2.15126 0.00018 0.00000 0.00052 0.00052 2.15178 A28 2.09122 -0.00008 0.00000 -0.00022 -0.00022 2.09100 A29 2.04024 -0.00008 0.00000 -0.00022 -0.00022 2.04002 A30 2.06024 0.00003 0.00000 0.00009 0.00009 2.06033 A31 2.12124 0.00007 0.00000 0.00020 0.00020 2.12144 A32 2.08435 -0.00001 0.00000 -0.00004 -0.00004 2.08431 A33 2.07346 0.00005 0.00000 0.00013 0.00013 2.07359 A34 2.08821 0.00003 0.00000 0.00009 0.00009 2.08830 A35 2.11116 -0.00004 0.00000 -0.00010 -0.00010 2.11106 A36 2.08354 0.00001 0.00000 0.00003 0.00003 2.08358 A37 2.11039 0.00008 0.00000 0.00024 0.00024 2.11063 A38 2.06451 -0.00004 0.00000 -0.00013 -0.00013 2.06438 A39 2.10734 0.00002 0.00000 0.00006 0.00005 2.10739 A40 2.08344 0.00001 0.00000 0.00002 0.00002 2.08345 A41 2.07542 -0.00003 0.00000 -0.00008 -0.00008 2.07534 A42 2.12432 0.00002 0.00000 0.00006 0.00006 2.12438 A43 2.09813 0.00004 0.00000 0.00012 0.00011 2.09824 A44 2.05295 -0.00006 0.00000 -0.00016 -0.00017 2.05278 A45 2.13054 0.00016 0.00000 0.00048 0.00046 2.13100 A46 2.10319 0.00004 0.00000 0.00012 0.00012 2.10331 A47 2.08592 0.00019 0.00000 0.00054 0.00054 2.08645 A48 2.09321 -0.00017 0.00000 -0.00050 -0.00051 2.09271 A49 2.08895 -0.00000 0.00000 -0.00001 -0.00001 2.08894 A50 2.07877 0.00019 0.00000 0.00054 0.00054 2.07931 A51 2.11547 -0.00018 0.00000 -0.00053 -0.00053 2.11494 A52 2.05906 0.00017 0.00000 0.00048 0.00048 2.05954 A53 1.93005 -0.00033 0.00000 -0.00095 -0.00096 1.92909 A54 1.93537 -0.00105 0.00000 -0.00303 -0.00304 1.93232 A55 1.86776 0.00051 0.00000 0.00148 0.00148 1.86924 A56 1.95046 -0.00077 0.00000 -0.00223 -0.00224 1.94822 A57 1.90111 0.00133 0.00000 0.00385 0.00385 1.90495 A58 1.87609 0.00044 0.00000 0.00128 0.00128 1.87737 A59 1.99169 0.00027 0.00000 0.00078 0.00078 1.99247 A60 1.89600 -0.00011 0.00000 -0.00031 -0.00032 1.89569 A61 1.92393 -0.00090 0.00000 -0.00260 -0.00260 1.92133 A62 1.89616 0.00009 0.00000 0.00026 0.00026 1.89643 A63 1.88649 0.00063 0.00000 0.00183 0.00183 1.88832 A64 1.86533 0.00001 0.00000 0.00004 0.00003 1.86537 A65 1.94761 0.00027 0.00000 0.00078 0.00078 1.94839 A66 1.94613 0.00006 0.00000 0.00019 0.00019 1.94631 A67 1.87272 0.00032 0.00000 0.00091 0.00091 1.87363 D1 1.03423 0.00032 0.00000 0.00092 0.00092 1.03515 D2 3.11736 0.00064 0.00000 0.00184 0.00184 3.11921 D3 -1.06343 0.00094 0.00000 0.00272 0.00272 -1.06071 D4 -3.12703 -0.00050 0.00000 -0.00143 -0.00143 -3.12846 D5 -1.04389 -0.00018 0.00000 -0.00051 -0.00051 -1.04440 D6 1.05850 0.00013 0.00000 0.00037 0.00037 1.05887 D7 -1.08363 -0.00055 0.00000 -0.00160 -0.00160 -1.08523 D8 0.99950 -0.00024 0.00000 -0.00068 -0.00068 0.99882 D9 3.10189 0.00007 0.00000 0.00020 0.00020 3.10209 D10 -2.92623 -0.00046 0.00000 -0.00132 -0.00132 -2.92755 D11 1.20861 0.00039 0.00000 0.00112 0.00112 1.20972 D12 -0.82281 0.00025 0.00000 0.00072 0.00072 -0.82209 D13 -1.23214 -0.00036 0.00000 -0.00105 -0.00105 -1.23319 D14 1.79358 0.00012 0.00000 0.00036 0.00036 1.79393 D15 0.87053 -0.00125 0.00000 -0.00360 -0.00360 0.86693 D16 -2.38694 -0.00076 0.00000 -0.00219 -0.00219 -2.38913 D17 2.96308 -0.00062 0.00000 -0.00179 -0.00179 2.96129 D18 -0.29439 -0.00013 0.00000 -0.00038 -0.00038 -0.29477 D19 0.05229 0.00003 0.00000 0.00009 0.00009 0.05238 D20 -3.09078 -0.00038 0.00000 -0.00111 -0.00110 -3.09188 D21 -0.01130 0.00013 0.00000 0.00038 0.00038 -0.01093 D22 -3.11934 -0.00083 0.00000 -0.00240 -0.00240 -3.12174 D23 -0.00642 0.00045 0.00000 0.00129 0.00129 -0.00513 D24 -3.12092 0.00027 0.00000 0.00079 0.00079 -3.12013 D25 3.12471 0.00079 0.00000 0.00228 0.00228 3.12700 D26 0.01021 0.00062 0.00000 0.00179 0.00179 0.01200 D27 -0.01311 -0.00042 0.00000 -0.00120 -0.00120 -0.01431 D28 3.09584 0.00052 0.00000 0.00150 0.00150 3.09734 D29 3.13902 -0.00076 0.00000 -0.00220 -0.00220 3.13681 D30 -0.03522 0.00017 0.00000 0.00050 0.00050 -0.03472 D31 -3.12187 -0.00042 0.00000 -0.00122 -0.00122 -3.12309 D32 0.00867 -0.00006 0.00000 -0.00016 -0.00016 0.00851 D33 3.07283 0.00026 0.00000 0.00074 0.00074 3.07357 D34 0.04951 -0.00025 0.00000 -0.00071 -0.00071 0.04880 D35 -0.09435 0.00041 0.00000 0.00118 0.00118 -0.09318 D36 -3.11768 -0.00009 0.00000 -0.00027 -0.00027 -3.11795 D37 -3.09444 -0.00044 0.00000 -0.00127 -0.00127 -3.09571 D38 0.04858 -0.00004 0.00000 -0.00011 -0.00011 0.04847 D39 -0.07189 0.00003 0.00000 0.00008 0.00008 -0.07181 D40 3.07113 0.00043 0.00000 0.00125 0.00125 3.07237 D41 -0.17082 0.00098 0.00000 0.00282 0.00282 -0.16800 D42 -3.11211 0.00048 0.00000 0.00139 0.00139 -3.11072 D43 3.00224 0.00007 0.00000 0.00020 0.00020 3.00243 D44 0.06095 -0.00043 0.00000 -0.00123 -0.00123 0.05972 D45 -0.06165 0.00057 0.00000 0.00165 0.00165 -0.06000 D46 3.10494 0.00018 0.00000 0.00051 0.00051 3.10545 D47 -3.00024 0.00006 0.00000 0.00019 0.00019 -3.00005 D48 0.16636 -0.00033 0.00000 -0.00096 -0.00096 0.16540 D49 -0.00757 0.00020 0.00000 0.00056 0.00056 -0.00701 D50 3.08758 0.00161 0.00000 0.00465 0.00465 3.09223 D51 0.03290 -0.00045 0.00000 -0.00129 -0.00129 0.03161 D52 -3.06111 -0.00190 0.00000 -0.00548 -0.00547 -3.06659 D53 -3.13330 -0.00006 0.00000 -0.00017 -0.00017 -3.13346 D54 0.05588 -0.00151 0.00000 -0.00435 -0.00435 0.05153 D55 3.06616 0.00225 0.00000 0.00651 0.00651 3.07268 D56 -0.01651 -0.00055 0.00000 -0.00160 -0.00159 -0.01810 D57 -0.05049 0.00186 0.00000 0.00537 0.00537 -0.04512 D58 -3.13317 -0.00095 0.00000 -0.00274 -0.00274 -3.13590 D59 -3.10976 -0.00159 0.00000 -0.00458 -0.00458 -3.11434 D60 0.03519 -0.00104 0.00000 -0.00300 -0.00300 0.03219 D61 -0.01453 -0.00017 0.00000 -0.00049 -0.00049 -0.01502 D62 3.13042 0.00038 0.00000 0.00109 0.00109 3.13151 D63 -0.03265 0.00151 0.00000 0.00437 0.00437 -0.02828 D64 -3.12943 0.00014 0.00000 0.00041 0.00041 -3.12902 D65 3.10549 0.00095 0.00000 0.00274 0.00274 3.10823 D66 0.00871 -0.00042 0.00000 -0.00122 -0.00122 0.00749 D67 0.00420 -0.00054 0.00000 -0.00156 -0.00156 0.00264 D68 -3.13887 -0.00111 0.00000 -0.00322 -0.00322 3.14109 D69 3.08419 0.00239 0.00000 0.00689 0.00689 3.09108 D70 -0.05889 0.00181 0.00000 0.00524 0.00524 -0.05365 D71 1.76414 0.00230 0.00000 0.00664 0.00664 1.77078 D72 -1.31737 -0.00056 0.00000 -0.00162 -0.00162 -1.31899 D73 0.03779 -0.00116 0.00000 -0.00335 -0.00335 0.03444 D74 -3.10229 -0.00058 0.00000 -0.00166 -0.00166 -3.10395 D75 3.13438 0.00023 0.00000 0.00065 0.00065 3.13504 D76 -0.00569 0.00081 0.00000 0.00234 0.00234 -0.00335 D77 2.04553 -0.00119 0.00000 -0.00344 -0.00344 2.04209 D78 -0.12819 0.00080 0.00000 0.00230 0.00230 -0.12589 D79 -2.16936 0.00053 0.00000 0.00154 0.00154 -2.16782 D80 3.01694 0.00120 0.00000 0.00345 0.00345 3.02039 D81 0.89867 0.00098 0.00000 0.00282 0.00282 0.90150 D82 -1.13976 0.00153 0.00000 0.00443 0.00443 -1.13534 D83 -1.10117 -0.00097 0.00000 -0.00279 -0.00279 -1.10396 D84 3.06375 -0.00119 0.00000 -0.00343 -0.00342 3.06033 D85 1.02531 -0.00063 0.00000 -0.00182 -0.00182 1.02350 D86 0.96905 -0.00003 0.00000 -0.00010 -0.00010 0.96895 D87 -1.14922 -0.00025 0.00000 -0.00073 -0.00073 -1.14995 D88 3.09553 0.00030 0.00000 0.00087 0.00087 3.09641 D89 1.02937 0.00015 0.00000 0.00044 0.00044 1.02981 D90 -1.06461 -0.00048 0.00000 -0.00138 -0.00138 -1.06600 D91 -3.13564 0.00026 0.00000 0.00075 0.00075 -3.13489 D92 1.05356 -0.00037 0.00000 -0.00107 -0.00107 1.05249 D93 -1.11760 0.00066 0.00000 0.00190 0.00190 -1.11570 D94 3.07161 0.00003 0.00000 0.00008 0.00008 3.07168 Item Value Threshold Converged? Maximum Force 0.017310 0.000450 NO RMS Force 0.001404 0.000300 NO Maximum Displacement 0.060619 0.001800 NO RMS Displacement 0.008417 0.001200 NO Predicted change in Energy=-1.618324D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 7.040626 -5.455114 2.368427 2 6 0 6.910378 -6.009368 3.773842 3 8 0 6.885372 -6.510925 1.473294 4 7 0 5.465225 -2.125402 1.883343 5 6 0 3.795330 -3.845716 1.769223 6 6 0 4.736003 -4.767483 1.948857 7 7 0 6.049926 -4.409266 2.085663 8 6 0 6.443631 -3.064058 2.099735 9 1 0 7.999138 -4.981332 2.249724 10 1 0 7.669126 -6.764932 3.935956 11 1 0 7.049404 -5.213167 4.495596 12 1 0 5.935954 -6.458497 3.932636 13 1 0 7.147968 -6.231043 0.605905 14 6 0 4.237406 -2.474481 1.735219 15 8 0 7.608764 -2.771901 2.294907 16 7 0 3.298024 -1.536955 1.500997 17 1 0 4.516105 -5.815605 1.970193 18 8 0 2.479475 -4.189561 1.613966 19 1 0 3.558235 -0.580030 1.593110 20 6 0 1.947508 -1.871642 1.370471 21 6 0 1.563666 -3.203774 1.411586 22 6 0 0.249816 -3.566118 1.197338 23 6 0 0.985897 -0.892341 1.171943 24 6 0 -0.695519 -2.582792 0.956481 25 1 0 -0.012963 -4.606599 1.226681 26 6 0 -0.336451 -1.246186 0.963133 27 8 0 1.402918 0.401693 1.131041 28 1 0 -1.721428 -2.860987 0.800825 29 1 0 -1.066760 -0.473613 0.811745 30 6 0 1.531893 1.020711 -0.140344 31 6 0 0.565976 2.193399 -0.264368 32 1 0 1.386921 0.297877 -0.935267 33 1 0 2.550416 1.389032 -0.214184 34 7 0 0.740603 2.981608 -1.469837 35 1 0 0.695679 2.840661 0.594807 36 1 0 -0.457917 1.836890 -0.238288 37 1 0 0.623438 2.425510 -2.295012 38 1 0 1.654213 3.390508 -1.512345 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.516362 0.000000 3 O 1.392876 2.354720 0.000000 4 N 3.715396 4.554958 4.627933 0.000000 5 C 3.671669 4.289920 4.091365 2.400220 0.000000 6 C 2.441344 3.098509 2.808120 2.741650 1.329206 7 N 1.468073 2.480051 2.343061 2.366187 2.345406 8 C 2.479061 3.419844 3.531069 1.373018 2.780958 9 H 1.075781 2.136631 2.045231 3.835529 4.380926 10 H 2.137237 1.082984 2.596824 5.531332 5.312518 11 H 2.140903 1.083602 3.293234 4.343705 4.460048 12 H 2.161905 1.084636 2.636761 4.816316 4.011142 13 H 1.928749 3.184559 0.948501 4.617333 4.275895 14 C 4.140430 4.878134 4.834584 1.285044 1.441136 15 O 2.743686 3.627145 3.895977 2.276424 3.996462 16 N 5.487391 6.182022 6.132716 2.277986 2.376896 17 H 2.581037 3.003870 2.518691 3.811295 2.107218 18 O 4.793217 5.254490 4.982012 3.639783 1.368871 19 H 6.041076 6.743157 6.801449 2.471643 3.279015 20 C 6.306904 6.893986 6.776136 3.563954 2.733206 21 C 5.998431 6.483745 6.265909 4.075243 2.349536 22 C 7.145268 7.547909 7.264891 5.454059 3.602207 23 C 7.675298 8.249443 8.152490 4.700097 4.119718 24 C 8.372082 8.805033 8.553784 6.246843 4.735319 25 H 7.195601 7.509224 7.160608 6.049636 3.921274 26 C 8.608785 9.116168 8.951674 5.939634 4.947620 27 O 8.222959 8.855406 8.829424 4.842986 4.916442 28 H 9.271486 9.657081 9.372901 7.304856 5.687012 29 H 9.642007 10.151519 10.006157 6.822284 5.993977 30 C 8.864331 9.678376 9.380250 5.428116 5.696640 31 C 10.361102 11.128520 10.895847 6.875125 7.143887 32 H 8.716402 9.615905 9.077109 5.518098 5.503096 33 H 8.583367 9.468365 9.167810 5.024637 5.734658 34 N 11.207177 12.099584 11.684536 7.723175 8.150780 35 H 10.593581 11.271724 11.248830 7.005047 7.462890 36 H 10.779444 11.487067 11.248973 7.435367 7.376463 37 H 11.181779 12.145113 11.544341 7.849354 8.118323 38 H 11.059786 11.997029 11.589540 7.515303 8.228974 6 7 8 9 10 6 C 0.000000 7 N 1.368733 0.000000 8 C 2.416694 1.401708 0.000000 9 H 3.283946 2.038039 2.473467 0.000000 10 H 4.067133 3.405077 4.309293 2.476594 0.000000 11 H 3.469342 2.730016 3.275023 2.449425 1.762165 12 H 2.869633 2.761096 3.890949 3.044822 1.760056 13 H 3.124597 2.591188 3.571752 2.233475 3.412606 14 C 2.356289 2.674216 2.312553 4.549686 5.918438 15 O 3.514946 2.270401 1.216956 2.244107 4.317519 16 N 3.564361 4.020568 3.547587 5.875780 7.236525 17 H 1.071154 2.084162 3.362015 3.592446 3.834968 18 O 2.353310 3.608170 4.149369 5.612288 6.241526 19 H 4.364453 4.595017 3.840908 6.286829 7.787256 20 C 4.061543 4.876563 4.708376 6.860429 7.953798 21 C 3.577370 4.694052 4.930227 6.728855 7.505394 22 C 4.704671 5.928010 6.279310 7.947474 8.531037 23 C 5.448267 6.232819 5.946765 8.189445 9.316256 24 C 5.937938 7.078989 7.246110 9.111670 9.815031 25 H 4.806257 6.126616 6.695466 8.085840 8.426925 26 C 6.253077 7.214635 7.110980 9.224352 10.167767 27 O 6.204729 6.756576 6.193431 8.587114 9.924385 28 H 6.830163 8.027573 8.270224 10.054083 10.642008 29 H 7.307695 8.231613 8.048310 10.226330 11.209687 30 C 6.937886 7.406239 6.769672 9.141236 10.719052 31 C 8.410788 8.898963 8.232658 10.632465 12.179866 32 H 6.722528 7.281952 6.788531 9.040776 10.633822 33 H 6.881730 7.152351 6.351484 8.737331 10.483891 34 N 9.364780 9.770133 9.045245 11.398679 13.123340 35 H 8.720179 9.135209 8.376722 10.828796 12.331246 36 H 8.682059 9.314893 8.781629 11.144511 12.548484 37 H 9.309283 9.764796 9.128187 11.398108 13.150319 38 H 9.382439 9.649064 8.811758 11.157909 12.999851 11 12 13 14 15 11 H 0.000000 12 H 1.762823 0.000000 13 H 4.021876 3.547937 0.000000 14 C 4.798689 4.856552 4.884515 0.000000 15 O 3.334020 4.367086 3.876948 3.430418 0.000000 16 N 6.046073 6.090412 6.136589 1.347684 4.553884 17 H 3.627422 2.506085 2.993422 3.360952 4.351334 18 O 5.498710 4.740417 5.194099 2.458968 5.364984 19 H 6.486805 6.758943 6.767179 2.017526 4.658712 20 C 6.852848 6.596335 6.828889 2.395848 5.806450 21 C 6.606217 6.005483 6.402962 2.790250 6.124540 22 C 7.734705 6.941173 7.418633 4.169156 7.482617 23 C 8.153669 7.943965 8.172714 3.659611 6.975397 24 C 8.912240 8.237416 8.657536 4.995188 8.413576 25 H 7.805816 6.792742 7.369065 4.782277 7.911887 26 C 9.097586 8.679240 8.999608 4.798436 8.199260 27 O 8.644633 8.686747 8.790595 4.083103 7.066740 28 H 9.803651 9.021409 9.490072 6.044020 9.449482 29 H 10.094862 9.726089 10.033550 5.743731 9.096516 30 C 9.528698 9.587673 9.202452 4.801448 7.565892 31 C 10.933860 11.013937 10.726193 6.266326 8.989158 32 H 9.587992 9.488876 8.842606 4.789856 7.653032 33 H 9.274262 9.499563 8.937314 4.644657 7.013971 34 N 11.939082 12.053795 11.412098 7.229725 9.718426 35 H 10.974976 11.183735 11.132294 6.488074 9.065425 36 H 11.334585 11.273493 11.119968 6.672983 9.629609 37 H 12.072894 12.080232 11.221440 7.301605 9.842521 38 H 11.799435 12.040932 11.280186 7.184543 9.376947 16 17 18 19 20 16 N 0.000000 17 H 4.473333 0.000000 18 O 2.778327 2.630357 0.000000 19 H 0.995942 5.335818 3.767343 0.000000 20 C 1.397478 4.744703 2.390612 2.076601 0.000000 21 C 2.407131 3.981282 1.360677 3.300802 1.386939 22 C 3.674409 4.884539 2.352368 4.474259 2.404867 23 C 2.422754 6.110491 3.646617 2.625232 1.386773 24 C 4.163971 6.216085 3.618643 4.744552 2.768160 25 H 4.523340 4.746258 2.556591 5.394533 3.368103 26 C 3.685546 6.740998 4.125103 4.001152 2.402829 27 O 2.736175 7.003636 4.740444 2.413023 2.349885 28 H 5.238149 7.000287 4.480390 5.805629 3.842447 29 H 4.545009 7.813275 5.198808 4.691741 3.369343 30 C 3.514950 7.752103 5.578750 3.110192 3.289529 31 C 4.949358 9.205484 6.923279 4.482828 4.594114 32 H 3.599209 7.457087 5.275354 3.446450 3.215198 33 H 3.473063 7.780889 5.870934 2.856434 3.675136 34 N 5.981946 10.172472 7.997448 5.477770 5.751348 35 H 5.172708 9.561291 7.324250 4.570773 4.937057 36 H 5.339947 9.390365 6.955373 5.032395 4.703975 37 H 6.104443 10.062843 7.904691 5.723967 5.801245 38 H 6.005185 10.250416 8.240894 5.388351 6.007235 21 22 23 24 25 21 C 0.000000 22 C 1.379636 0.000000 23 C 2.394570 2.773363 0.000000 24 C 2.386766 1.385136 2.393994 0.000000 25 H 2.118459 1.073552 3.846613 2.152832 0.000000 26 C 2.764724 2.404298 1.384706 1.384012 3.386219 27 O 3.619936 4.132502 1.360186 3.652541 5.205465 28 H 3.358924 2.130783 3.367923 1.074296 2.479389 29 H 3.838323 3.383141 2.125671 2.146487 4.285352 30 C 4.500641 4.946930 2.383270 4.376028 5.993493 31 C 5.738787 5.950511 3.429448 5.088599 6.985583 32 H 4.219066 4.557573 2.453115 4.026601 5.539637 33 H 4.970983 5.642576 3.094145 5.261362 6.677919 34 N 6.873062 7.087130 4.695387 6.237949 8.088261 35 H 6.160821 6.450477 3.788485 5.610711 7.507538 36 H 5.676017 5.635105 3.394415 4.584486 6.622890 37 H 6.805272 6.945193 4.812410 6.115140 7.890367 38 H 7.214023 7.596668 5.098514 6.877256 8.616001 26 27 28 29 30 26 C 0.000000 27 O 2.401896 0.000000 28 H 2.133563 4.529422 0.000000 29 H 1.073843 2.639587 2.475534 0.000000 30 C 3.138024 1.419942 5.151454 3.145230 0.000000 31 C 3.761898 2.420299 5.649219 3.307083 1.524328 32 H 2.993003 2.068976 4.759650 3.109308 1.084163 33 H 4.082211 2.025147 6.110774 4.195943 1.085588 34 N 4.995361 3.722793 6.734495 4.517823 2.497761 35 H 4.231226 2.595437 6.196260 3.760008 2.133523 36 H 3.311121 2.719845 4.974562 2.609920 2.152924 37 H 5.001824 4.054782 6.559699 4.573141 2.727883 38 H 5.620468 3.997956 7.471740 5.266547 2.741038 31 32 33 34 35 31 C 0.000000 32 H 2.171880 0.000000 33 H 2.141851 1.750515 0.000000 34 N 1.450836 2.811744 2.718159 0.000000 35 H 1.083491 3.047080 2.490330 2.069938 0.000000 36 H 1.084498 2.501553 3.041582 2.064835 1.741375 37 H 2.044674 2.637922 3.019499 1.001941 2.920381 38 H 2.043227 3.157346 2.548394 1.001843 2.379330 36 37 38 36 H 0.000000 37 H 2.397064 0.000000 38 H 2.915140 1.614399 0.000000 Stoichiometry C14H16N4O4 Framework group C1[X(C14H16N4O4)] Deg. of freedom 108 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.854121 -0.386484 0.284360 2 6 0 5.513525 0.268342 -0.913865 3 8 0 5.204732 0.340748 1.419397 4 7 0 1.412700 -1.633312 -0.352986 5 6 0 1.362835 0.729296 0.067313 6 6 0 2.679030 0.721729 0.252684 7 7 0 3.392627 -0.442362 0.157276 8 6 0 2.776366 -1.651326 -0.194025 9 1 0 5.174138 -1.410518 0.363412 10 1 0 6.587865 0.272780 -0.777377 11 1 0 5.277088 -0.289726 -1.812113 12 1 0 5.176934 1.291718 -1.039748 13 1 0 4.965925 -0.149816 2.195266 14 6 0 0.749887 -0.538163 -0.240445 15 8 0 3.446157 -2.656558 -0.341913 16 7 0 -0.590708 -0.549361 -0.378042 17 1 0 3.228419 1.606090 0.504572 18 8 0 0.633330 1.882466 0.176078 19 1 0 -1.020613 -1.384824 -0.708322 20 6 0 -1.343709 0.625242 -0.299034 21 6 0 -0.714288 1.825166 -0.003040 22 6 0 -1.446120 2.982215 0.167415 23 6 0 -2.717849 0.605464 -0.484739 24 6 0 -2.823103 2.942704 0.022642 25 1 0 -0.929482 3.892773 0.405079 26 6 0 -3.459770 1.763359 -0.322742 27 8 0 -3.298797 -0.591640 -0.766781 28 1 0 -3.394538 3.844377 0.143306 29 1 0 -4.522708 1.728307 -0.471308 30 6 0 -3.965734 -1.273344 0.285222 31 6 0 -5.451177 -1.414435 -0.026432 32 1 0 -3.802072 -0.771131 1.232009 33 1 0 -3.521668 -2.261323 0.357365 34 7 0 -6.180894 -2.237293 0.919792 35 1 0 -5.557788 -1.845327 -1.014824 36 1 0 -5.919802 -0.436888 -0.056893 37 1 0 -6.116916 -1.874081 1.851388 38 1 0 -5.828314 -3.174831 0.939771 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5980155 0.1339691 0.1142709 Standard basis: 6-31G(d) (6D, 7F) There are 362 symmetry adapted cartesian basis functions of A symmetry. There are 362 symmetry adapted basis functions of A symmetry. 362 basis functions, 680 primitive gaussians, 362 cartesian basis functions 80 alpha electrons 80 beta electrons nuclear repulsion energy 1792.0114923658 Hartrees. NAtoms= 38 NActive= 38 NUniq= 38 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 362 RedAO= T EigKep= 3.03D-04 NBF= 362 NBsUse= 362 1.00D-06 EigRej= -1.00D+00 NBFU= 362 Initial guess from the checkpoint file: "gau.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 0.000763 0.000089 -0.000007 Ang= 0.09 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1056.70274080 A.U. after 12 cycles NFock= 12 Conv=0.53D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003297945 -0.000912046 -0.001063050 2 6 -0.000307515 0.001447832 0.000723177 3 8 -0.001697880 0.000079968 0.000605432 4 7 0.005375351 -0.001940103 0.001999856 5 6 -0.000103870 0.000291743 0.000210332 6 6 0.000305892 0.000386472 -0.001218090 7 7 0.001789762 0.004608369 0.002952907 8 6 0.021115911 0.005584853 0.004254549 9 1 -0.000323108 0.000703042 -0.000374216 10 1 -0.000296041 -0.000320048 -0.000200215 11 1 -0.000072283 -0.000023971 -0.000038059 12 1 0.000222849 -0.000635850 -0.000343427 13 1 0.000181710 -0.000085687 -0.000057998 14 6 -0.000677271 -0.001089842 -0.003540004 15 8 -0.029370646 -0.008124681 -0.005203233 16 7 -0.000193056 0.000048142 0.004301334 17 1 -0.000020776 0.000075345 -0.000325045 18 8 0.000422494 -0.000147137 0.000610413 19 1 0.000176562 0.000094762 -0.000751420 20 6 -0.000484196 -0.000093021 0.001521016 21 6 0.000426908 0.000122447 -0.002733483 22 6 -0.000022950 0.000040290 0.000244710 23 6 0.001053589 -0.000302754 -0.008322625 24 6 -0.000923241 0.000080748 0.005205504 25 1 0.000130290 -0.000049493 -0.000611396 26 6 0.000120015 0.000189767 0.000305636 27 8 -0.000859775 -0.001430671 0.002233968 28 1 0.000091443 0.000077651 -0.000678041 29 1 -0.000038500 -0.000111752 -0.000249262 30 6 0.003023063 0.003220488 -0.000009716 31 6 -0.001120794 0.000455926 -0.001039938 32 1 -0.001618365 -0.000670801 0.000851355 33 1 0.000088644 -0.000497320 0.000005420 34 7 0.001051911 -0.000986853 -0.000311783 35 1 -0.000118031 -0.000131242 0.000140475 36 1 0.000242202 -0.000569775 0.000606830 37 1 -0.000656942 0.000189732 -0.000001579 38 1 -0.000211303 0.000425468 0.000299667 ------------------------------------------------------------------- Cartesian Forces: Max 0.029370646 RMS 0.003889289 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.030904902 RMS 0.002328830 Search for a local minimum. Step number 43 out of a maximum of 211 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 24 25 26 27 28 29 38 39 40 41 42 43 31 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 -1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 -1 0 1 1 1 1 0 1 1 1 1 ITU= 0 1 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00540806 RMS(Int)= 0.00000601 Iteration 2 RMS(Cart)= 0.00001255 RMS(Int)= 0.00000070 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000070 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86551 -0.00000 0.00000 -0.00000 -0.00000 2.86551 R2 2.63215 -0.00018 0.00000 -0.00029 -0.00029 2.63187 R3 2.77426 0.00035 0.00000 0.00057 0.00057 2.77483 R4 2.03293 0.00006 0.00000 0.00010 0.00010 2.03303 R5 2.04654 -0.00001 0.00000 -0.00002 -0.00002 2.04652 R6 2.04771 -0.00005 0.00000 -0.00008 -0.00008 2.04763 R7 2.04967 0.00001 0.00000 0.00002 0.00002 2.04969 R8 1.79241 0.00008 0.00000 0.00013 0.00013 1.79253 R9 2.59463 -0.00522 0.00000 -0.00845 -0.00845 2.58618 R10 2.42838 0.00073 0.00000 0.00117 0.00117 2.42955 R11 2.51184 -0.00042 0.00000 -0.00068 -0.00068 2.51115 R12 2.72335 -0.00072 0.00000 -0.00117 -0.00117 2.72219 R13 2.58679 -0.00044 0.00000 -0.00071 -0.00071 2.58608 R14 2.58653 -0.00036 0.00000 -0.00058 -0.00058 2.58595 R15 2.02419 -0.00008 0.00000 -0.00012 -0.00012 2.02407 R16 2.64884 -0.00567 0.00000 -0.00917 -0.00917 2.63968 R17 2.29971 -0.03090 0.00000 -0.05000 -0.05000 2.24971 R18 2.54675 -0.00044 0.00000 -0.00072 -0.00072 2.54603 R19 1.88206 0.00007 0.00000 0.00011 0.00011 1.88217 R20 2.64085 0.00009 0.00000 0.00014 0.00014 2.64099 R21 2.57131 0.00022 0.00000 0.00036 0.00036 2.57167 R22 2.62094 -0.00007 0.00000 -0.00011 -0.00011 2.62082 R23 2.62062 -0.00003 0.00000 -0.00004 -0.00004 2.62058 R24 2.60713 -0.00004 0.00000 -0.00006 -0.00006 2.60707 R25 2.61753 -0.00003 0.00000 -0.00005 -0.00005 2.61748 R26 2.02872 -0.00000 0.00000 -0.00000 -0.00000 2.02872 R27 2.61672 -0.00005 0.00000 -0.00008 -0.00008 2.61663 R28 2.57038 -0.00013 0.00000 -0.00022 -0.00022 2.57016 R29 2.61540 0.00006 0.00000 0.00009 0.00009 2.61550 R30 2.03013 -0.00001 0.00000 -0.00001 -0.00001 2.03011 R31 2.02927 -0.00002 0.00000 -0.00003 -0.00003 2.02924 R32 2.68330 0.00020 0.00000 0.00033 0.00033 2.68363 R33 2.88056 0.00007 0.00000 0.00011 0.00011 2.88067 R34 2.04877 0.00004 0.00000 0.00006 0.00006 2.04883 R35 2.05146 -0.00009 0.00000 -0.00014 -0.00014 2.05133 R36 2.74168 -0.00017 0.00000 -0.00027 -0.00027 2.74141 R37 2.04750 0.00002 0.00000 0.00003 0.00003 2.04753 R38 2.04940 -0.00003 0.00000 -0.00004 -0.00004 2.04936 R39 1.89339 -0.00003 0.00000 -0.00004 -0.00004 1.89335 R40 1.89321 -0.00003 0.00000 -0.00005 -0.00005 1.89316 A1 1.88493 -0.00017 0.00000 -0.00027 -0.00027 1.88466 A2 1.96161 -0.00032 0.00000 -0.00052 -0.00052 1.96109 A3 1.91747 0.00039 0.00000 0.00063 0.00063 1.91810 A4 1.91878 -0.00030 0.00000 -0.00049 -0.00049 1.91829 A5 1.94146 0.00059 0.00000 0.00095 0.00095 1.94241 A6 1.84032 -0.00016 0.00000 -0.00027 -0.00027 1.84005 A7 1.91088 -0.00013 0.00000 -0.00021 -0.00021 1.91068 A8 1.91532 0.00021 0.00000 0.00034 0.00034 1.91565 A9 1.94358 -0.00024 0.00000 -0.00039 -0.00039 1.94319 A10 1.89973 0.00017 0.00000 0.00028 0.00028 1.90001 A11 1.89506 -0.00024 0.00000 -0.00040 -0.00040 1.89466 A12 1.89864 0.00024 0.00000 0.00039 0.00039 1.89903 A13 1.91045 0.00011 0.00000 0.00017 0.00017 1.91063 A14 2.10984 -0.00096 0.00000 -0.00155 -0.00155 2.10830 A15 2.03301 -0.00059 0.00000 -0.00096 -0.00096 2.03205 A16 2.11931 0.00035 0.00000 0.00057 0.00057 2.11989 A17 2.13082 0.00024 0.00000 0.00039 0.00039 2.13121 A18 2.10758 -0.00047 0.00000 -0.00076 -0.00077 2.10681 A19 2.13645 0.00015 0.00000 0.00025 0.00025 2.13670 A20 2.03887 0.00033 0.00000 0.00053 0.00053 2.03939 A21 2.07215 0.00087 0.00000 0.00141 0.00141 2.07356 A22 2.08542 -0.00049 0.00000 -0.00079 -0.00080 2.08462 A23 2.11975 -0.00033 0.00000 -0.00054 -0.00053 2.11922 A24 2.04244 0.00277 0.00000 0.00449 0.00449 2.04694 A25 2.14528 -0.00057 0.00000 -0.00092 -0.00092 2.14436 A26 2.09546 -0.00221 0.00000 -0.00357 -0.00357 2.09188 A27 2.15178 -0.00042 0.00000 -0.00068 -0.00068 2.15110 A28 2.09100 0.00021 0.00000 0.00034 0.00034 2.09134 A29 2.04002 0.00023 0.00000 0.00037 0.00037 2.04039 A30 2.06033 0.00013 0.00000 0.00021 0.00021 2.06054 A31 2.12144 -0.00015 0.00000 -0.00025 -0.00025 2.12120 A32 2.08431 0.00011 0.00000 0.00017 0.00017 2.08448 A33 2.07359 -0.00021 0.00000 -0.00034 -0.00034 2.07324 A34 2.08830 -0.00005 0.00000 -0.00008 -0.00008 2.08823 A35 2.11106 -0.00001 0.00000 -0.00002 -0.00002 2.11104 A36 2.08358 0.00007 0.00000 0.00011 0.00011 2.08369 A37 2.11063 -0.00003 0.00000 -0.00005 -0.00005 2.11057 A38 2.06438 0.00003 0.00000 0.00005 0.00005 2.06443 A39 2.10739 0.00005 0.00000 0.00008 0.00007 2.10747 A40 2.08345 -0.00005 0.00000 -0.00008 -0.00008 2.08338 A41 2.07534 0.00000 0.00000 0.00000 0.00000 2.07534 A42 2.12438 0.00004 0.00000 0.00007 0.00007 2.12445 A43 2.09824 -0.00002 0.00000 -0.00004 -0.00004 2.09820 A44 2.05278 -0.00006 0.00000 -0.00009 -0.00009 2.05269 A45 2.13100 0.00020 0.00000 0.00032 0.00031 2.13132 A46 2.10331 0.00005 0.00000 0.00008 0.00008 2.10338 A47 2.08645 0.00011 0.00000 0.00018 0.00018 2.08663 A48 2.09271 -0.00012 0.00000 -0.00019 -0.00019 2.09252 A49 2.08894 -0.00000 0.00000 -0.00000 -0.00000 2.08894 A50 2.07931 0.00013 0.00000 0.00021 0.00021 2.07952 A51 2.11494 -0.00013 0.00000 -0.00021 -0.00021 2.11473 A52 2.05954 0.00017 0.00000 0.00027 0.00027 2.05981 A53 1.92909 -0.00026 0.00000 -0.00043 -0.00043 1.92866 A54 1.93232 -0.00085 0.00000 -0.00137 -0.00137 1.93095 A55 1.86924 0.00041 0.00000 0.00066 0.00066 1.86990 A56 1.94822 -0.00064 0.00000 -0.00104 -0.00104 1.94718 A57 1.90495 0.00103 0.00000 0.00167 0.00167 1.90663 A58 1.87737 0.00041 0.00000 0.00066 0.00066 1.87803 A59 1.99247 0.00020 0.00000 0.00032 0.00032 1.99279 A60 1.89569 -0.00005 0.00000 -0.00007 -0.00007 1.89561 A61 1.92133 -0.00068 0.00000 -0.00110 -0.00110 1.92023 A62 1.89643 0.00009 0.00000 0.00014 0.00014 1.89657 A63 1.88832 0.00046 0.00000 0.00075 0.00075 1.88906 A64 1.86537 -0.00002 0.00000 -0.00004 -0.00004 1.86533 A65 1.94839 0.00023 0.00000 0.00036 0.00036 1.94876 A66 1.94631 0.00009 0.00000 0.00014 0.00014 1.94646 A67 1.87363 0.00029 0.00000 0.00046 0.00046 1.87409 D1 1.03515 0.00032 0.00000 0.00052 0.00052 1.03567 D2 3.11921 0.00058 0.00000 0.00093 0.00093 3.12014 D3 -1.06071 0.00086 0.00000 0.00139 0.00139 -1.05932 D4 -3.12846 -0.00038 0.00000 -0.00061 -0.00061 -3.12907 D5 -1.04440 -0.00012 0.00000 -0.00020 -0.00020 -1.04460 D6 1.05887 0.00016 0.00000 0.00026 0.00026 1.05913 D7 -1.08523 -0.00053 0.00000 -0.00085 -0.00085 -1.08609 D8 0.99882 -0.00027 0.00000 -0.00044 -0.00044 0.99838 D9 3.10209 0.00001 0.00000 0.00002 0.00002 3.10211 D10 -2.92755 -0.00037 0.00000 -0.00060 -0.00060 -2.92814 D11 1.20972 0.00032 0.00000 0.00052 0.00052 1.21024 D12 -0.82209 0.00036 0.00000 0.00058 0.00058 -0.82151 D13 -1.23319 -0.00041 0.00000 -0.00067 -0.00067 -1.23386 D14 1.79393 0.00004 0.00000 0.00006 0.00006 1.79399 D15 0.86693 -0.00105 0.00000 -0.00169 -0.00169 0.86524 D16 -2.38913 -0.00060 0.00000 -0.00096 -0.00096 -2.39010 D17 2.96129 -0.00061 0.00000 -0.00098 -0.00098 2.96031 D18 -0.29477 -0.00016 0.00000 -0.00025 -0.00025 -0.29502 D19 0.05238 -0.00002 0.00000 -0.00003 -0.00003 0.05235 D20 -3.09188 -0.00038 0.00000 -0.00061 -0.00061 -3.09249 D21 -0.01093 0.00021 0.00000 0.00035 0.00035 -0.01058 D22 -3.12174 -0.00062 0.00000 -0.00100 -0.00100 -3.12274 D23 -0.00513 0.00035 0.00000 0.00057 0.00057 -0.00456 D24 -3.12013 0.00017 0.00000 0.00028 0.00028 -3.11985 D25 3.12700 0.00072 0.00000 0.00116 0.00116 3.12816 D26 0.01200 0.00054 0.00000 0.00087 0.00087 0.01287 D27 -0.01431 -0.00030 0.00000 -0.00049 -0.00049 -0.01480 D28 3.09734 0.00051 0.00000 0.00082 0.00082 3.09816 D29 3.13681 -0.00067 0.00000 -0.00109 -0.00109 3.13573 D30 -0.03472 0.00014 0.00000 0.00022 0.00022 -0.03450 D31 -3.12309 -0.00044 0.00000 -0.00071 -0.00071 -3.12379 D32 0.00851 -0.00006 0.00000 -0.00009 -0.00009 0.00842 D33 3.07357 0.00015 0.00000 0.00024 0.00024 3.07381 D34 0.04880 -0.00031 0.00000 -0.00050 -0.00050 0.04830 D35 -0.09318 0.00031 0.00000 0.00051 0.00051 -0.09267 D36 -3.11795 -0.00014 0.00000 -0.00022 -0.00022 -3.11817 D37 -3.09571 -0.00050 0.00000 -0.00081 -0.00081 -3.09653 D38 0.04847 -0.00016 0.00000 -0.00026 -0.00026 0.04822 D39 -0.07181 0.00004 0.00000 0.00007 0.00007 -0.07174 D40 3.07237 0.00039 0.00000 0.00062 0.00062 3.07300 D41 -0.16800 0.00088 0.00000 0.00142 0.00142 -0.16658 D42 -3.11072 0.00038 0.00000 0.00062 0.00062 -3.11010 D43 3.00243 0.00011 0.00000 0.00018 0.00018 3.00261 D44 0.05972 -0.00039 0.00000 -0.00063 -0.00063 0.05909 D45 -0.06000 0.00055 0.00000 0.00089 0.00089 -0.05911 D46 3.10545 0.00017 0.00000 0.00028 0.00028 3.10573 D47 -3.00005 0.00005 0.00000 0.00008 0.00008 -2.99997 D48 0.16540 -0.00033 0.00000 -0.00053 -0.00053 0.16487 D49 -0.00701 0.00021 0.00000 0.00033 0.00033 -0.00667 D50 3.09223 0.00148 0.00000 0.00240 0.00240 3.09463 D51 0.03161 -0.00045 0.00000 -0.00072 -0.00072 0.03089 D52 -3.06659 -0.00175 0.00000 -0.00284 -0.00284 -3.06943 D53 -3.13346 -0.00007 0.00000 -0.00012 -0.00012 -3.13359 D54 0.05153 -0.00138 0.00000 -0.00224 -0.00224 0.04929 D55 3.07268 0.00208 0.00000 0.00336 0.00336 3.07603 D56 -0.01810 -0.00048 0.00000 -0.00077 -0.00077 -0.01887 D57 -0.04512 0.00170 0.00000 0.00275 0.00275 -0.04237 D58 -3.13590 -0.00085 0.00000 -0.00138 -0.00138 -3.13728 D59 -3.11434 -0.00140 0.00000 -0.00227 -0.00227 -3.11661 D60 0.03219 -0.00094 0.00000 -0.00152 -0.00152 0.03068 D61 -0.01502 -0.00013 0.00000 -0.00021 -0.00021 -0.01523 D62 3.13151 0.00034 0.00000 0.00055 0.00055 3.13206 D63 -0.02828 0.00135 0.00000 0.00218 0.00218 -0.02610 D64 -3.12902 0.00011 0.00000 0.00018 0.00018 -3.12884 D65 3.10823 0.00087 0.00000 0.00140 0.00140 3.10963 D66 0.00749 -0.00037 0.00000 -0.00060 -0.00060 0.00689 D67 0.00264 -0.00050 0.00000 -0.00082 -0.00082 0.00182 D68 3.14109 -0.00101 0.00000 -0.00163 -0.00163 3.13946 D69 3.09108 0.00216 0.00000 0.00349 0.00349 3.09457 D70 -0.05365 0.00165 0.00000 0.00267 0.00267 -0.05098 D71 1.77078 0.00215 0.00000 0.00348 0.00348 1.77425 D72 -1.31899 -0.00045 0.00000 -0.00072 -0.00072 -1.31971 D73 0.03444 -0.00103 0.00000 -0.00167 -0.00167 0.03277 D74 -3.10395 -0.00052 0.00000 -0.00084 -0.00084 -3.10479 D75 3.13504 0.00021 0.00000 0.00034 0.00034 3.13538 D76 -0.00335 0.00073 0.00000 0.00118 0.00118 -0.00218 D77 2.04209 -0.00091 0.00000 -0.00147 -0.00147 2.04062 D78 -0.12589 0.00071 0.00000 0.00114 0.00114 -0.12475 D79 -2.16782 0.00043 0.00000 0.00070 0.00070 -2.16712 D80 3.02039 0.00100 0.00000 0.00162 0.00162 3.02201 D81 0.90150 0.00079 0.00000 0.00128 0.00128 0.90277 D82 -1.13534 0.00123 0.00000 0.00199 0.00199 -1.13335 D83 -1.10396 -0.00074 0.00000 -0.00120 -0.00120 -1.10517 D84 3.06033 -0.00096 0.00000 -0.00155 -0.00155 3.05878 D85 1.02350 -0.00052 0.00000 -0.00084 -0.00084 1.02266 D86 0.96895 0.00003 0.00000 0.00005 0.00005 0.96900 D87 -1.14995 -0.00018 0.00000 -0.00029 -0.00029 -1.15024 D88 3.09641 0.00026 0.00000 0.00042 0.00042 3.09683 D89 1.02981 0.00015 0.00000 0.00024 0.00024 1.03004 D90 -1.06600 -0.00043 0.00000 -0.00070 -0.00070 -1.06670 D91 -3.13489 0.00028 0.00000 0.00046 0.00046 -3.13444 D92 1.05249 -0.00030 0.00000 -0.00048 -0.00048 1.05201 D93 -1.11570 0.00055 0.00000 0.00089 0.00089 -1.11482 D94 3.07168 -0.00003 0.00000 -0.00005 -0.00005 3.07163 Item Value Threshold Converged? Maximum Force 0.030905 0.000450 NO RMS Force 0.002329 0.000300 NO Maximum Displacement 0.055430 0.001800 NO RMS Displacement 0.005409 0.001200 NO Predicted change in Energy=-1.191281D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 7.042317 -5.452953 2.370236 2 6 0 6.912073 -6.006163 3.776063 3 8 0 6.888674 -6.509827 1.476318 4 7 0 5.467005 -2.129876 1.882805 5 6 0 3.795495 -3.847880 1.767051 6 6 0 4.736002 -4.769049 1.947939 7 7 0 6.049065 -4.409430 2.086267 8 6 0 6.439257 -3.068247 2.099845 9 1 0 7.999676 -4.976773 2.251343 10 1 0 7.672024 -6.760293 3.939133 11 1 0 7.048851 -5.209280 4.497426 12 1 0 5.938483 -6.457440 3.933959 13 1 0 7.150786 -6.230581 0.608505 14 6 0 4.238345 -2.477546 1.732959 15 8 0 7.579432 -2.784645 2.291822 16 7 0 3.300271 -1.539306 1.498548 17 1 0 4.516674 -5.817222 1.969395 18 8 0 2.479950 -4.191268 1.611452 19 1 0 3.561340 -0.582534 1.590453 20 6 0 1.949527 -1.873007 1.367082 21 6 0 1.564712 -3.204784 1.408594 22 6 0 0.250223 -3.566112 1.196783 23 6 0 0.988811 -0.892979 1.167971 24 6 0 -0.694805 -2.581966 0.958232 25 1 0 -0.013354 -4.606369 1.226884 26 6 0 -0.334272 -1.245694 0.962210 27 8 0 1.406805 0.400662 1.128379 28 1 0 -1.721300 -2.859101 0.804612 29 1 0 -1.064310 -0.472696 0.811799 30 6 0 1.533793 1.022114 -0.142212 31 6 0 0.566922 2.194508 -0.262206 32 1 0 1.385258 0.300089 -0.937259 33 1 0 2.552482 1.389299 -0.218314 34 7 0 0.737351 2.984304 -1.467064 35 1 0 0.698586 2.840682 0.597511 36 1 0 -0.456304 1.836392 -0.233098 37 1 0 0.617874 2.429548 -2.292782 38 1 0 1.650286 3.394422 -1.511641 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.516361 0.000000 3 O 1.392723 2.354368 0.000000 4 N 3.709723 4.549533 4.622807 0.000000 5 C 3.671777 4.290382 4.091240 2.399768 0.000000 6 C 2.442365 3.099641 2.808332 2.739314 1.328844 7 N 1.468376 2.479869 2.342787 2.361474 2.344316 8 C 2.474595 3.415350 3.526363 1.368547 2.776339 9 H 1.075835 2.137123 2.045787 3.828195 4.379964 10 H 2.137079 1.082972 2.596503 5.525519 5.312962 11 H 2.141111 1.083557 3.293049 4.338342 4.460122 12 H 2.161636 1.084647 2.635451 4.812207 4.012192 13 H 1.928774 3.184457 0.948568 4.612455 4.275216 14 C 4.137805 4.875883 4.832121 1.285665 1.440519 15 O 2.722960 3.609227 3.875458 2.249081 3.965354 16 N 5.484467 6.179401 6.130514 2.278412 2.376311 17 H 2.583067 3.006274 2.519763 3.808825 2.106977 18 O 4.794037 5.255768 4.983053 3.639432 1.368497 19 H 6.037073 6.739441 6.798307 2.472104 3.278491 20 C 6.305461 6.892970 6.775486 3.564352 2.732709 21 C 5.998598 6.484359 6.266775 4.075315 2.349139 22 C 7.146307 7.548960 7.267230 5.454192 3.601882 23 C 7.673574 8.248141 8.151836 4.700545 4.119200 24 C 8.372537 8.805106 8.556030 6.247169 4.734925 25 H 7.197670 7.511277 7.164032 6.049594 3.921022 26 C 8.607998 9.115336 8.952449 5.940041 4.947132 27 O 8.219855 8.852436 8.827616 4.843346 4.915674 28 H 9.272553 9.657570 9.376068 7.305204 5.686739 29 H 9.641010 10.150310 10.006922 6.822856 5.993503 30 C 8.864690 9.678608 9.382139 5.431932 5.698897 31 C 10.360703 11.127424 10.897360 6.878385 7.145070 32 H 8.720054 9.619246 9.082285 5.524323 5.507103 33 H 8.583450 9.468576 9.168998 5.029287 5.737142 34 N 11.210030 12.101490 11.689345 7.729559 8.154170 35 H 10.591027 11.268420 11.248178 7.006871 7.462943 36 H 10.776883 11.483554 11.248563 7.435987 7.374913 37 H 11.187093 12.149447 11.551687 7.857350 8.123154 38 H 11.064313 12.000718 11.595808 7.523794 8.234239 6 7 8 9 10 6 C 0.000000 7 N 1.368427 0.000000 8 C 2.411821 1.396856 0.000000 9 H 3.284322 2.038140 2.469886 0.000000 10 H 4.068185 3.404947 4.305102 2.477284 0.000000 11 H 3.470296 2.730022 3.271700 2.450106 1.762293 12 H 2.870696 2.760532 3.886049 3.045011 1.759805 13 H 3.124314 2.591170 3.568014 2.234181 3.412531 14 C 2.354754 2.671275 2.308148 4.545599 5.916019 15 O 3.484423 2.241473 1.190497 2.232414 4.304414 16 N 3.562937 4.017324 3.542944 5.870885 7.233767 17 H 1.071089 2.084169 3.357113 3.594044 3.837380 18 O 2.353046 3.607163 4.144372 5.611939 6.243046 19 H 4.362859 4.591268 3.836751 6.280522 7.783234 20 C 4.060653 4.874103 4.703532 6.857084 7.952860 21 C 3.576996 4.692530 4.925206 6.727476 7.506300 22 C 4.704627 5.926967 6.274355 7.947081 8.532668 23 C 5.447358 6.230158 5.942015 8.185555 9.315044 24 C 5.937720 7.077561 7.241173 9.110502 9.815703 25 H 4.806535 6.126194 6.690596 8.086741 8.429753 26 C 6.252470 7.212470 7.106096 9.221579 10.167283 27 O 6.203317 6.753156 6.188913 8.581597 9.921320 28 H 6.830217 8.026502 8.265353 10.053604 10.643264 29 H 7.307057 8.229353 8.043597 10.223250 11.208819 30 C 6.939773 7.406448 6.769154 9.139114 10.719194 31 C 8.411724 8.898383 8.231658 10.629725 12.178760 32 H 6.726664 7.285079 6.790625 9.042289 10.637275 33 H 6.883724 7.152792 6.352211 8.734873 10.483793 34 N 9.368348 9.772808 9.048090 11.399415 13.125312 35 H 8.719655 9.132806 8.374231 10.823756 12.327773 36 H 8.680370 9.311797 8.777634 11.139806 12.545127 37 H 9.314639 9.769623 9.132876 11.401477 13.154885 38 H 9.387897 9.653720 8.817208 11.160274 13.003481 11 12 13 14 15 11 H 0.000000 12 H 1.763042 0.000000 13 H 4.022083 3.546799 0.000000 14 C 4.796206 4.855350 4.881801 0.000000 15 O 3.320400 4.344968 3.858986 3.401397 0.000000 16 N 6.042668 6.089288 6.134061 1.347303 4.526740 17 H 3.629388 2.508173 2.993565 3.359584 4.322149 18 O 5.499096 4.742470 5.194363 2.458366 5.333499 19 H 6.482284 6.757022 6.763785 2.017354 4.635329 20 C 6.850758 6.596791 6.827663 2.395417 5.777721 21 C 6.605654 6.007254 6.403109 2.789695 6.093723 22 C 7.734055 6.943213 7.420461 4.168642 7.451651 23 C 8.151062 7.944379 8.171470 3.659171 6.948217 24 C 8.910269 8.238613 8.659561 4.994705 8.383468 25 H 7.806068 6.795519 7.371930 4.781730 7.880557 26 C 9.094959 8.679921 9.000016 4.797951 8.170859 27 O 8.640290 8.685674 8.788456 4.082550 7.042805 28 H 9.801825 9.022922 9.493116 6.043574 9.419180 29 H 10.091702 9.726466 10.034060 5.743353 9.069170 30 C 9.527454 9.589587 9.204117 4.804008 7.547562 31 C 10.930946 11.014430 10.727886 6.268024 8.971640 32 H 9.589851 9.493409 8.847618 4.794312 7.636121 33 H 9.273445 9.501456 8.938154 4.647805 6.999487 34 N 11.939221 12.056921 11.417278 7.233872 9.706908 35 H 10.969826 11.182283 11.131882 6.488658 9.047709 36 H 11.329020 11.271437 11.119899 6.671969 9.607406 37 H 12.075434 12.085518 11.229170 7.307118 9.832075 38 H 11.801571 12.045845 11.286771 7.190653 9.370271 16 17 18 19 20 16 N 0.000000 17 H 4.472348 0.000000 18 O 2.778233 2.630607 0.000000 19 H 0.996000 5.334625 3.767335 0.000000 20 C 1.397551 4.744456 2.390691 2.076814 0.000000 21 C 2.407088 3.981634 1.360869 3.300877 1.386880 22 C 3.674479 4.885390 2.352542 4.474395 2.404837 23 C 2.422781 6.110341 3.646763 2.625409 1.386750 24 C 4.164098 6.216820 3.618787 4.744702 2.768081 25 H 4.523360 4.747488 2.556710 5.394615 3.368059 26 C 3.685616 6.741288 4.125260 4.001282 2.402744 27 O 2.736003 7.002905 4.740340 2.412925 2.349701 28 H 5.238281 7.001395 4.480643 5.805738 3.842360 29 H 4.545200 7.813537 5.198942 4.692014 3.369335 30 C 3.517586 7.754546 5.581210 3.112550 3.291281 31 C 4.951042 9.206976 6.924479 4.484511 4.594655 32 H 3.603305 7.461628 5.278879 3.450171 3.217255 33 H 3.476137 7.783191 5.873332 2.859642 3.676911 34 N 5.985521 10.176413 8.000172 5.481391 5.752845 35 H 5.173483 9.561337 7.324592 4.571618 4.937201 36 H 5.339081 9.389318 6.953894 5.031699 4.701940 37 H 6.109112 10.068566 7.908577 5.728538 5.803437 38 H 6.010438 10.256129 8.245287 5.393634 6.010191 21 22 23 24 25 21 C 0.000000 22 C 1.379603 0.000000 23 C 2.394578 2.773442 0.000000 24 C 2.386660 1.385109 2.393999 0.000000 25 H 2.118431 1.073552 3.846695 2.152848 0.000000 26 C 2.764676 2.404371 1.384663 1.384061 3.386322 27 O 3.619764 4.132511 1.360071 3.652641 5.205469 28 H 3.358894 2.130860 3.367843 1.074288 2.479584 29 H 3.838258 3.383109 2.125747 2.146392 4.285330 30 C 4.502513 4.948967 2.383520 4.378016 5.995658 31 C 5.739295 5.950940 3.428699 5.088824 6.986132 32 H 4.221299 4.559599 2.452055 4.028125 5.541927 33 H 4.972737 5.644376 3.094454 5.263086 6.679831 34 N 6.874499 7.088111 4.694674 6.238308 8.089451 35 H 6.160818 6.450361 3.788123 5.610416 7.507431 36 H 5.673897 5.633008 3.391286 4.582362 6.620945 37 H 6.807524 6.946954 4.811818 6.116167 7.892441 38 H 7.216967 7.598998 5.098988 6.878731 8.618577 26 27 28 29 30 26 C 0.000000 27 O 2.401967 0.000000 28 H 2.133488 4.529450 0.000000 29 H 1.073827 2.639959 2.475200 0.000000 30 C 3.138848 1.420117 5.153246 3.145590 0.000000 31 C 3.761161 2.420127 5.649162 3.305811 1.524384 32 H 2.992358 2.068197 4.760809 3.107536 1.084196 33 H 4.082912 2.025725 6.112323 4.196348 1.085515 34 N 4.994259 3.722862 6.734305 4.515534 2.497947 35 H 4.230634 2.595591 6.195665 3.759281 2.133530 36 H 3.308006 2.717741 4.972395 2.606409 2.152160 37 H 5.000896 4.055014 6.560137 4.570688 2.728503 38 H 5.620417 3.998949 7.472561 5.265169 2.741669 31 32 33 34 35 31 C 0.000000 32 H 2.171220 0.000000 33 H 2.143067 1.750906 0.000000 34 N 1.450692 2.811670 2.719948 0.000000 35 H 1.083507 3.046579 2.491789 2.069927 0.000000 36 H 1.084475 2.499484 3.041858 2.065233 1.741344 37 H 2.044769 2.638355 3.021299 1.001918 2.920503 38 H 2.043174 3.158331 2.550916 1.001815 2.379261 36 37 38 36 H 0.000000 37 H 2.397497 0.000000 38 H 2.915450 1.614633 0.000000 Stoichiometry C14H16N4O4 Framework group C1[X(C14H16N4O4)] Deg. of freedom 108 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.853968 -0.393575 0.281708 2 6 0 5.513350 0.260234 -0.917083 3 8 0 5.207208 0.333003 1.416162 4 7 0 1.415496 -1.633542 -0.351880 5 6 0 1.364258 0.728395 0.069443 6 6 0 2.680264 0.719691 0.253512 7 7 0 3.391884 -0.445082 0.156070 8 6 0 2.774846 -1.648328 -0.194174 9 1 0 5.170771 -1.418719 0.360043 10 1 0 6.587828 0.262130 -0.781722 11 1 0 5.274431 -0.296473 -1.815465 12 1 0 5.179292 1.284652 -1.041315 13 1 0 4.967960 -0.156747 2.192490 14 6 0 0.751501 -0.538510 -0.238088 15 8 0 3.431363 -2.630782 -0.339267 16 7 0 -0.588710 -0.550143 -0.375653 17 1 0 3.230758 1.603258 0.505500 18 8 0 0.635423 1.881513 0.178534 19 1 0 -1.018574 -1.385776 -0.705729 20 6 0 -1.341913 0.624371 -0.295951 21 6 0 -0.712423 1.824287 -0.000353 22 6 0 -1.443865 2.981920 0.167521 23 6 0 -2.716076 0.604423 -0.481297 24 6 0 -2.820572 2.942958 0.020262 25 1 0 -0.927063 3.892574 0.404457 26 6 0 -3.457580 1.762978 -0.322509 27 8 0 -3.296601 -0.592468 -0.764558 28 1 0 -3.391905 3.844983 0.138698 29 1 0 -4.520364 1.728372 -0.472166 30 6 0 -3.966894 -1.273975 0.285673 31 6 0 -5.451795 -1.412530 -0.029948 32 1 0 -3.805966 -0.770039 1.232052 33 1 0 -3.523309 -2.261911 0.360218 34 7 0 -6.185990 -2.232995 0.914669 35 1 0 -5.556431 -1.843796 -1.018406 36 1 0 -5.917337 -0.433610 -0.062686 37 1 0 -6.124448 -1.869297 1.846213 38 1 0 -5.835950 -3.171423 0.936116 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6003245 0.1340130 0.1143657 Standard basis: 6-31G(d) (6D, 7F) There are 362 symmetry adapted cartesian basis functions of A symmetry. There are 362 symmetry adapted basis functions of A symmetry. 362 basis functions, 680 primitive gaussians, 362 cartesian basis functions 80 alpha electrons 80 beta electrons nuclear repulsion energy 1793.6841706869 Hartrees. NAtoms= 38 NActive= 38 NUniq= 38 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 362 RedAO= T EigKep= 3.02D-04 NBF= 362 NBsUse= 362 1.00D-06 EigRej= -1.00D+00 NBFU= 362 Initial guess from the checkpoint file: "gau.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000167 0.000009 0.000262 Ang= -0.04 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1056.70323253 A.U. after 12 cycles NFock= 12 Conv=0.47D-08 -V/T= 2.0013 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002120697 -0.000519225 -0.001113269 2 6 -0.000145702 0.001260210 0.000606278 3 8 -0.001367749 -0.000156463 0.000440185 4 7 -0.003097558 0.001237022 0.000361328 5 6 -0.000008946 -0.000076389 0.000249611 6 6 0.000446315 -0.000488842 -0.001107337 7 7 -0.002234250 -0.002382489 0.002396050 8 6 -0.012226070 -0.003035854 -0.001401258 9 1 -0.000280205 0.000340239 -0.000397370 10 1 -0.000250735 -0.000335332 -0.000108296 11 1 -0.000092109 -0.000012338 0.000012772 12 1 0.000226434 -0.000557194 -0.000334640 13 1 0.000092226 -0.000087134 0.000036851 14 6 0.001001415 0.000180257 -0.003194239 15 8 0.016644950 0.004501853 0.002541976 16 7 -0.000803584 0.000362009 0.004048151 17 1 -0.000157484 -0.000010966 -0.000302996 18 8 -0.000474807 -0.000000858 0.000370234 19 1 0.000132038 -0.000013816 -0.000751983 20 6 -0.000247870 0.000056105 0.001423480 21 6 0.000676254 -0.000215731 -0.002505261 22 6 -0.000113992 0.000069152 0.000281227 23 6 0.000943149 -0.000412402 -0.007904503 24 6 -0.000858614 0.000089163 0.004892431 25 1 0.000122780 -0.000048638 -0.000587669 26 6 0.000090788 0.000171667 0.000305459 27 8 -0.000727193 -0.001126739 0.002058567 28 1 0.000076290 0.000058864 -0.000641295 29 1 -0.000043952 -0.000091739 -0.000242604 30 6 0.002641924 0.002802220 0.000019179 31 6 -0.000934554 0.000392054 -0.000871575 32 1 -0.001462474 -0.000588614 0.000764637 33 1 0.000082676 -0.000428590 0.000036372 34 7 0.000967925 -0.000908220 -0.000335665 35 1 -0.000132043 -0.000104258 0.000123471 36 1 0.000213084 -0.000487677 0.000544353 37 1 -0.000621028 0.000170776 0.000006673 38 1 -0.000198027 0.000397919 0.000280677 ------------------------------------------------------------------- Cartesian Forces: Max 0.016644950 RMS 0.002409216 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017423717 RMS 0.001370146 Search for a local minimum. Step number 44 out of a maximum of 211 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 24 25 26 27 28 29 38 39 40 41 42 43 44 31 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 -1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 -1 0 1 1 1 1 0 1 1 1 ITU= 1 0 1 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00761792 RMS(Int)= 0.00001016 Iteration 2 RMS(Cart)= 0.00002160 RMS(Int)= 0.00000122 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000122 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86551 0.00006 0.00000 0.00016 0.00016 2.86567 R2 2.63187 0.00002 0.00000 0.00006 0.00006 2.63192 R3 2.77483 0.00009 0.00000 0.00025 0.00025 2.77508 R4 2.03303 -0.00005 0.00000 -0.00016 -0.00016 2.03288 R5 2.04652 0.00004 0.00000 0.00012 0.00012 2.04664 R6 2.04763 -0.00001 0.00000 -0.00004 -0.00004 2.04759 R7 2.04969 -0.00002 0.00000 -0.00006 -0.00006 2.04963 R8 1.79253 -0.00003 0.00000 -0.00010 -0.00010 1.79244 R9 2.58618 0.00291 0.00000 0.00834 0.00834 2.59452 R10 2.42955 -0.00032 0.00000 -0.00093 -0.00093 2.42863 R11 2.51115 0.00028 0.00000 0.00079 0.00079 2.51194 R12 2.72219 0.00038 0.00000 0.00109 0.00108 2.72327 R13 2.58608 0.00029 0.00000 0.00082 0.00082 2.58690 R14 2.58595 0.00013 0.00000 0.00038 0.00038 2.58633 R15 2.02407 0.00004 0.00000 0.00011 0.00011 2.02417 R16 2.63968 0.00317 0.00000 0.00910 0.00910 2.64877 R17 2.24971 0.01742 0.00000 0.05000 0.05000 2.29971 R18 2.54603 0.00021 0.00000 0.00060 0.00060 2.54664 R19 1.88217 -0.00005 0.00000 -0.00014 -0.00014 1.88203 R20 2.64099 -0.00005 0.00000 -0.00014 -0.00014 2.64085 R21 2.57167 -0.00015 0.00000 -0.00042 -0.00042 2.57125 R22 2.62082 -0.00001 0.00000 -0.00003 -0.00003 2.62079 R23 2.62058 0.00005 0.00000 0.00015 0.00015 2.62073 R24 2.60707 0.00006 0.00000 0.00016 0.00016 2.60723 R25 2.61748 -0.00005 0.00000 -0.00013 -0.00014 2.61734 R26 2.02872 0.00000 0.00000 0.00000 0.00000 2.02872 R27 2.61663 -0.00003 0.00000 -0.00008 -0.00008 2.61655 R28 2.57016 -0.00002 0.00000 -0.00004 -0.00004 2.57012 R29 2.61550 0.00002 0.00000 0.00007 0.00007 2.61557 R30 2.03011 0.00000 0.00000 0.00001 0.00001 2.03012 R31 2.02924 -0.00000 0.00000 -0.00001 -0.00001 2.02923 R32 2.68363 0.00009 0.00000 0.00025 0.00025 2.68388 R33 2.88067 0.00005 0.00000 0.00015 0.00015 2.88082 R34 2.04883 0.00003 0.00000 0.00009 0.00009 2.04893 R35 2.05133 -0.00007 0.00000 -0.00020 -0.00020 2.05112 R36 2.74141 -0.00013 0.00000 -0.00037 -0.00037 2.74104 R37 2.04753 0.00002 0.00000 0.00006 0.00006 2.04759 R38 2.04936 -0.00003 0.00000 -0.00007 -0.00007 2.04929 R39 1.89335 -0.00003 0.00000 -0.00007 -0.00007 1.89328 R40 1.89316 -0.00003 0.00000 -0.00009 -0.00009 1.89307 A1 1.88466 -0.00025 0.00000 -0.00071 -0.00071 1.88395 A2 1.96109 -0.00027 0.00000 -0.00076 -0.00076 1.96033 A3 1.91810 0.00031 0.00000 0.00090 0.00090 1.91901 A4 1.91829 -0.00017 0.00000 -0.00049 -0.00050 1.91779 A5 1.94241 0.00046 0.00000 0.00131 0.00131 1.94372 A6 1.84005 -0.00007 0.00000 -0.00020 -0.00020 1.83986 A7 1.91068 -0.00001 0.00000 -0.00003 -0.00003 1.91065 A8 1.91565 0.00023 0.00000 0.00065 0.00065 1.91630 A9 1.94319 -0.00028 0.00000 -0.00080 -0.00080 1.94239 A10 1.90001 0.00011 0.00000 0.00031 0.00031 1.90032 A11 1.89466 -0.00025 0.00000 -0.00070 -0.00070 1.89396 A12 1.89903 0.00021 0.00000 0.00059 0.00059 1.89963 A13 1.91063 0.00008 0.00000 0.00024 0.00024 1.91086 A14 2.10830 0.00051 0.00000 0.00147 0.00147 2.10977 A15 2.03205 0.00037 0.00000 0.00105 0.00105 2.03310 A16 2.11989 -0.00023 0.00000 -0.00066 -0.00066 2.11923 A17 2.13121 -0.00013 0.00000 -0.00038 -0.00038 2.13083 A18 2.10681 0.00027 0.00000 0.00078 0.00078 2.10759 A19 2.13670 -0.00034 0.00000 -0.00096 -0.00096 2.13573 A20 2.03939 0.00007 0.00000 0.00019 0.00019 2.03959 A21 2.07356 -0.00034 0.00000 -0.00097 -0.00097 2.07259 A22 2.08462 0.00022 0.00000 0.00062 0.00062 2.08524 A23 2.11922 0.00017 0.00000 0.00048 0.00048 2.11970 A24 2.04694 -0.00151 0.00000 -0.00432 -0.00432 2.04262 A25 2.14436 0.00033 0.00000 0.00096 0.00096 2.14532 A26 2.09188 0.00117 0.00000 0.00336 0.00336 2.09524 A27 2.15110 0.00019 0.00000 0.00055 0.00055 2.15165 A28 2.09134 -0.00007 0.00000 -0.00020 -0.00020 2.09114 A29 2.04039 -0.00010 0.00000 -0.00029 -0.00029 2.04010 A30 2.06054 0.00002 0.00000 0.00006 0.00006 2.06061 A31 2.12120 0.00009 0.00000 0.00024 0.00024 2.12144 A32 2.08448 -0.00002 0.00000 -0.00007 -0.00007 2.08441 A33 2.07324 0.00007 0.00000 0.00021 0.00021 2.07346 A34 2.08823 0.00003 0.00000 0.00010 0.00010 2.08832 A35 2.11104 -0.00003 0.00000 -0.00009 -0.00009 2.11095 A36 2.08369 0.00000 0.00000 0.00001 0.00001 2.08370 A37 2.11057 0.00006 0.00000 0.00019 0.00018 2.11076 A38 2.06443 -0.00004 0.00000 -0.00011 -0.00011 2.06432 A39 2.10747 0.00001 0.00000 0.00004 0.00004 2.10751 A40 2.08338 0.00001 0.00000 0.00001 0.00001 2.08339 A41 2.07534 -0.00002 0.00000 -0.00006 -0.00006 2.07528 A42 2.12445 0.00001 0.00000 0.00004 0.00004 2.12449 A43 2.09820 0.00003 0.00000 0.00009 0.00008 2.09828 A44 2.05269 -0.00005 0.00000 -0.00013 -0.00014 2.05255 A45 2.13132 0.00012 0.00000 0.00034 0.00033 2.13164 A46 2.10338 0.00003 0.00000 0.00009 0.00009 2.10347 A47 2.08663 0.00010 0.00000 0.00028 0.00028 2.08691 A48 2.09252 -0.00009 0.00000 -0.00026 -0.00026 2.09226 A49 2.08894 -0.00000 0.00000 -0.00000 -0.00000 2.08893 A50 2.07952 0.00012 0.00000 0.00034 0.00034 2.07986 A51 2.11473 -0.00012 0.00000 -0.00034 -0.00034 2.11438 A52 2.05981 0.00012 0.00000 0.00033 0.00033 2.06015 A53 1.92866 -0.00024 0.00000 -0.00068 -0.00068 1.92798 A54 1.93095 -0.00076 0.00000 -0.00218 -0.00218 1.92877 A55 1.86990 0.00037 0.00000 0.00105 0.00105 1.87095 A56 1.94718 -0.00058 0.00000 -0.00166 -0.00166 1.94552 A57 1.90663 0.00091 0.00000 0.00260 0.00260 1.90923 A58 1.87803 0.00038 0.00000 0.00110 0.00111 1.87913 A59 1.99279 0.00017 0.00000 0.00049 0.00049 1.99328 A60 1.89561 -0.00002 0.00000 -0.00006 -0.00006 1.89555 A61 1.92023 -0.00059 0.00000 -0.00170 -0.00170 1.91852 A62 1.89657 0.00008 0.00000 0.00024 0.00024 1.89681 A63 1.88906 0.00039 0.00000 0.00112 0.00112 1.89018 A64 1.86533 -0.00004 0.00000 -0.00010 -0.00011 1.86522 A65 1.94876 0.00020 0.00000 0.00056 0.00056 1.94932 A66 1.94646 0.00009 0.00000 0.00025 0.00025 1.94671 A67 1.87409 0.00027 0.00000 0.00078 0.00078 1.87487 D1 1.03567 0.00020 0.00000 0.00058 0.00058 1.03624 D2 3.12014 0.00046 0.00000 0.00133 0.00133 3.12147 D3 -1.05932 0.00069 0.00000 0.00199 0.00199 -1.05733 D4 -3.12907 -0.00035 0.00000 -0.00100 -0.00100 -3.13007 D5 -1.04460 -0.00009 0.00000 -0.00025 -0.00025 -1.04485 D6 1.05913 0.00014 0.00000 0.00040 0.00040 1.05954 D7 -1.08609 -0.00039 0.00000 -0.00113 -0.00113 -1.08722 D8 0.99838 -0.00013 0.00000 -0.00038 -0.00038 0.99800 D9 3.10211 0.00010 0.00000 0.00028 0.00028 3.10239 D10 -2.92814 -0.00030 0.00000 -0.00086 -0.00086 -2.92900 D11 1.21024 0.00029 0.00000 0.00084 0.00084 1.21108 D12 -0.82151 0.00021 0.00000 0.00060 0.00060 -0.82091 D13 -1.23386 -0.00045 0.00000 -0.00130 -0.00130 -1.23516 D14 1.79399 0.00001 0.00000 0.00003 0.00003 1.79402 D15 0.86524 -0.00106 0.00000 -0.00304 -0.00304 0.86220 D16 -2.39010 -0.00060 0.00000 -0.00171 -0.00171 -2.39181 D17 2.96031 -0.00065 0.00000 -0.00185 -0.00185 2.95846 D18 -0.29502 -0.00018 0.00000 -0.00053 -0.00053 -0.29555 D19 0.05235 -0.00004 0.00000 -0.00012 -0.00012 0.05224 D20 -3.09249 -0.00027 0.00000 -0.00078 -0.00078 -3.09327 D21 -0.01058 0.00013 0.00000 0.00037 0.00037 -0.01021 D22 -3.12274 -0.00066 0.00000 -0.00189 -0.00189 -3.12463 D23 -0.00456 0.00035 0.00000 0.00101 0.00101 -0.00355 D24 -3.11985 0.00022 0.00000 0.00063 0.00063 -3.11922 D25 3.12816 0.00065 0.00000 0.00187 0.00187 3.13003 D26 0.01287 0.00052 0.00000 0.00149 0.00149 0.01436 D27 -0.01480 -0.00033 0.00000 -0.00095 -0.00095 -0.01575 D28 3.09816 0.00044 0.00000 0.00125 0.00125 3.09941 D29 3.13573 -0.00063 0.00000 -0.00181 -0.00181 3.13391 D30 -0.03450 0.00013 0.00000 0.00038 0.00038 -0.03412 D31 -3.12379 -0.00038 0.00000 -0.00109 -0.00109 -3.12488 D32 0.00842 -0.00006 0.00000 -0.00017 -0.00017 0.00825 D33 3.07381 0.00026 0.00000 0.00074 0.00074 3.07455 D34 0.04830 -0.00022 0.00000 -0.00062 -0.00062 0.04768 D35 -0.09267 0.00038 0.00000 0.00108 0.00108 -0.09159 D36 -3.11817 -0.00010 0.00000 -0.00028 -0.00028 -3.11845 D37 -3.09653 -0.00035 0.00000 -0.00101 -0.00101 -3.09754 D38 0.04822 -0.00013 0.00000 -0.00036 -0.00036 0.04785 D39 -0.07174 0.00009 0.00000 0.00026 0.00026 -0.07149 D40 3.07300 0.00032 0.00000 0.00091 0.00091 3.07391 D41 -0.16658 0.00086 0.00000 0.00247 0.00247 -0.16412 D42 -3.11010 0.00038 0.00000 0.00109 0.00109 -3.10902 D43 3.00261 0.00012 0.00000 0.00033 0.00033 3.00294 D44 0.05909 -0.00036 0.00000 -0.00104 -0.00104 0.05805 D45 -0.05911 0.00053 0.00000 0.00152 0.00152 -0.05759 D46 3.10573 0.00016 0.00000 0.00047 0.00047 3.10620 D47 -2.99997 0.00004 0.00000 0.00011 0.00011 -2.99987 D48 0.16487 -0.00033 0.00000 -0.00094 -0.00094 0.16392 D49 -0.00667 0.00022 0.00000 0.00064 0.00064 -0.00603 D50 3.09463 0.00142 0.00000 0.00408 0.00408 3.09872 D51 0.03089 -0.00045 0.00000 -0.00130 -0.00130 0.02959 D52 -3.06943 -0.00168 0.00000 -0.00482 -0.00482 -3.07425 D53 -3.13359 -0.00009 0.00000 -0.00027 -0.00027 -3.13385 D54 0.04929 -0.00132 0.00000 -0.00379 -0.00379 0.04550 D55 3.07603 0.00198 0.00000 0.00568 0.00568 3.08171 D56 -0.01887 -0.00044 0.00000 -0.00125 -0.00125 -0.02012 D57 -0.04237 0.00161 0.00000 0.00463 0.00463 -0.03774 D58 -3.13728 -0.00080 0.00000 -0.00230 -0.00230 -3.13958 D59 -3.11661 -0.00131 0.00000 -0.00376 -0.00376 -3.12037 D60 0.03068 -0.00088 0.00000 -0.00254 -0.00254 0.02814 D61 -0.01523 -0.00011 0.00000 -0.00032 -0.00032 -0.01555 D62 3.13206 0.00032 0.00000 0.00090 0.00090 3.13296 D63 -0.02610 0.00126 0.00000 0.00363 0.00363 -0.02247 D64 -3.12884 0.00010 0.00000 0.00028 0.00028 -3.12856 D65 3.10963 0.00083 0.00000 0.00237 0.00237 3.11201 D66 0.00689 -0.00034 0.00000 -0.00098 -0.00098 0.00591 D67 0.00182 -0.00048 0.00000 -0.00138 -0.00138 0.00044 D68 3.13946 -0.00095 0.00000 -0.00273 -0.00274 3.13673 D69 3.09457 0.00204 0.00000 0.00586 0.00586 3.10043 D70 -0.05098 0.00157 0.00000 0.00450 0.00450 -0.04647 D71 1.77425 0.00206 0.00000 0.00592 0.00592 1.78017 D72 -1.31971 -0.00040 0.00000 -0.00114 -0.00114 -1.32085 D73 0.03277 -0.00097 0.00000 -0.00279 -0.00279 0.02998 D74 -3.10479 -0.00049 0.00000 -0.00141 -0.00141 -3.10620 D75 3.13538 0.00020 0.00000 0.00058 0.00058 3.13596 D76 -0.00218 0.00068 0.00000 0.00196 0.00196 -0.00021 D77 2.04062 -0.00078 0.00000 -0.00225 -0.00225 2.03837 D78 -0.12475 0.00066 0.00000 0.00189 0.00189 -0.12286 D79 -2.16712 0.00040 0.00000 0.00114 0.00114 -2.16598 D80 3.02201 0.00091 0.00000 0.00262 0.00262 3.02463 D81 0.90277 0.00071 0.00000 0.00203 0.00203 0.90480 D82 -1.13335 0.00110 0.00000 0.00315 0.00315 -1.13020 D83 -1.10517 -0.00065 0.00000 -0.00185 -0.00185 -1.10702 D84 3.05878 -0.00085 0.00000 -0.00244 -0.00244 3.05634 D85 1.02266 -0.00046 0.00000 -0.00133 -0.00133 1.02133 D86 0.96900 0.00006 0.00000 0.00017 0.00017 0.96917 D87 -1.15024 -0.00015 0.00000 -0.00042 -0.00042 -1.15066 D88 3.09683 0.00024 0.00000 0.00069 0.00069 3.09752 D89 1.03004 0.00014 0.00000 0.00040 0.00040 1.03044 D90 -1.06670 -0.00040 0.00000 -0.00116 -0.00116 -1.06786 D91 -3.13444 0.00029 0.00000 0.00082 0.00082 -3.13362 D92 1.05201 -0.00026 0.00000 -0.00074 -0.00074 1.05127 D93 -1.11482 0.00050 0.00000 0.00142 0.00142 -1.11340 D94 3.07163 -0.00005 0.00000 -0.00014 -0.00014 3.07149 Item Value Threshold Converged? Maximum Force 0.017424 0.000450 NO RMS Force 0.001370 0.000300 NO Maximum Displacement 0.059959 0.001800 NO RMS Displacement 0.007612 0.001200 NO Predicted change in Energy=-1.386758D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 7.042136 -5.458421 2.373807 2 6 0 6.907581 -6.010690 3.779689 3 8 0 6.884907 -6.515502 1.480712 4 7 0 5.469352 -2.128094 1.881667 5 6 0 3.798845 -3.847552 1.763902 6 6 0 4.738507 -4.769747 1.947019 7 7 0 6.051986 -4.412128 2.088518 8 6 0 6.446303 -3.067138 2.102549 9 1 0 8.000765 -4.984801 2.255675 10 1 0 7.664417 -6.767733 3.944156 11 1 0 7.045466 -5.214427 4.501498 12 1 0 5.932322 -6.459192 3.934960 13 1 0 7.148518 -6.238256 0.612769 14 6 0 4.241762 -2.476649 1.729333 15 8 0 7.611161 -2.775656 2.300354 16 7 0 3.303193 -1.538656 1.494077 17 1 0 4.517250 -5.817579 1.968141 18 8 0 2.482907 -4.190764 1.607440 19 1 0 3.563870 -0.581787 1.585283 20 6 0 1.952773 -1.872734 1.361055 21 6 0 1.568005 -3.204474 1.403602 22 6 0 0.252761 -3.565758 1.195900 23 6 0 0.992061 -0.892864 1.160583 24 6 0 -0.693021 -2.581592 0.960864 25 1 0 -0.010835 -4.605965 1.227549 26 6 0 -0.331799 -1.245461 0.959980 27 8 0 1.409833 0.400877 1.122773 28 1 0 -1.720125 -2.858383 0.810691 29 1 0 -1.062381 -0.472718 0.810932 30 6 0 1.532462 1.025986 -0.146599 31 6 0 0.562512 2.196575 -0.260194 32 1 0 1.379002 0.304860 -0.941592 33 1 0 2.550879 1.392772 -0.226652 34 7 0 0.724858 2.988780 -1.464354 35 1 0 0.696640 2.841447 0.600156 36 1 0 -0.459153 1.834596 -0.225925 37 1 0 0.602155 2.435751 -2.290710 38 1 0 1.636123 3.402073 -1.512606 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.516447 0.000000 3 O 1.392753 2.353857 0.000000 4 N 3.715768 4.554727 4.627517 0.000000 5 C 3.672304 4.290314 4.089245 2.400208 0.000000 6 C 2.441952 3.098952 2.805733 2.741667 1.329262 7 N 1.468508 2.479416 2.342513 2.366234 2.345370 8 C 2.479280 3.419075 3.531327 1.372963 2.780784 9 H 1.075752 2.137784 2.046645 3.835194 4.380788 10 H 2.137178 1.083035 2.596115 5.531585 5.312590 11 H 2.141638 1.083539 3.292981 4.344319 4.461315 12 H 2.161118 1.084617 2.633234 4.815472 4.010720 13 H 1.928916 3.184214 0.948516 4.617698 4.273275 14 C 4.141063 4.878524 4.833256 1.285174 1.441092 15 O 2.743431 3.626141 3.896884 2.276396 3.996309 16 N 5.488002 6.181805 6.131708 2.278136 2.376863 17 H 2.582365 3.005441 2.516045 3.811335 2.106852 18 O 4.793834 5.254383 4.979766 3.639871 1.368930 19 H 6.041661 6.743056 6.800676 2.471795 3.279077 20 C 6.307490 6.893663 6.774626 3.564067 2.733163 21 C 5.998973 6.483186 6.264048 4.075248 2.349471 22 C 7.145995 7.545879 7.264122 5.454354 3.602325 23 C 7.675912 8.248953 8.151207 4.700201 4.119735 24 C 8.372885 8.801911 8.553997 6.247269 4.735440 25 H 7.196178 7.506740 7.159726 6.049807 3.921292 26 C 8.609463 9.114098 8.951275 5.939857 4.947666 27 O 8.223095 8.853961 8.828411 4.842655 4.916053 28 H 9.272580 9.653460 9.373900 7.305401 5.687363 29 H 9.642770 10.149037 10.006159 6.822776 5.994096 30 C 8.874485 9.686199 9.389933 5.437020 5.704199 31 C 10.369304 11.132824 10.904298 6.882399 7.148587 32 H 8.733748 9.630257 9.093947 5.533626 5.515240 33 H 8.594918 9.478548 9.178218 5.035771 5.742885 34 N 11.224735 12.112659 11.702606 7.738764 8.161279 35 H 10.597120 11.271448 11.252667 7.008379 7.464630 36 H 10.780354 11.483128 11.250420 7.435861 7.374061 37 H 11.204866 12.163491 11.568126 7.869372 8.132565 38 H 11.083209 12.016520 11.613267 7.536410 8.244388 6 7 8 9 10 6 C 0.000000 7 N 1.368627 0.000000 8 C 2.416534 1.401671 0.000000 9 H 3.283877 2.038047 2.473304 0.000000 10 H 4.067119 3.404733 4.309260 2.478498 0.000000 11 H 3.470615 2.730048 3.274875 2.451336 1.762524 12 H 2.869029 2.759373 3.889465 3.045043 1.759385 13 H 3.121682 2.591324 3.573309 2.235311 3.412425 14 C 2.356362 2.674323 2.312567 4.549502 5.918903 15 O 3.514738 2.270229 1.216956 2.243682 4.317592 16 N 3.564439 4.020704 3.547623 5.875638 7.236463 17 H 1.071145 2.084513 3.362177 3.593198 3.835634 18 O 2.353352 3.608152 4.149238 5.612260 6.240918 19 H 4.364589 4.595158 3.840957 6.286652 7.787471 20 C 4.061570 4.876604 4.708314 6.860285 7.953383 21 C 3.577354 4.693998 4.930028 6.728744 7.504496 22 C 4.704857 5.928247 6.279378 7.947854 8.528669 23 C 5.448354 6.232906 5.946723 8.189329 9.315723 24 C 5.938183 7.079377 7.246319 9.112292 9.811757 25 H 4.806319 6.126715 6.695389 8.086179 8.423935 26 C 6.253226 7.214852 7.111022 9.224593 10.165641 27 O 6.204418 6.756276 6.192989 8.586581 9.923154 28 H 6.830700 8.028242 8.270611 10.055115 10.638197 29 H 7.307903 8.231974 8.048579 10.226768 11.207199 30 C 6.946401 7.415857 6.779245 9.150925 10.727405 31 C 8.416672 8.906499 8.240645 10.640929 12.184927 32 H 6.736615 7.298515 6.805490 9.058188 10.648876 33 H 6.891096 7.163423 6.363199 8.748522 10.494654 34 N 9.377717 9.786451 9.062663 11.417330 13.137694 35 H 8.722442 9.138342 8.380166 10.832411 12.331610 36 H 8.680709 9.315210 8.782603 11.145974 12.545200 37 H 9.326680 9.786304 9.150769 11.422506 13.170164 38 H 9.400661 9.671074 8.835036 11.182498 13.020812 11 12 13 14 15 11 H 0.000000 12 H 1.763376 0.000000 13 H 4.022569 3.544701 0.000000 14 C 4.800113 4.856278 4.883199 0.000000 15 O 3.333564 4.365647 3.879636 3.430498 0.000000 16 N 6.046526 6.089491 6.135915 1.347623 4.553991 17 H 3.629541 2.506486 2.989578 3.360764 4.351545 18 O 5.499128 4.739365 5.191293 2.458988 5.364853 19 H 6.487463 6.758287 6.766914 2.017620 4.658857 20 C 6.853088 6.595255 6.827407 2.395791 5.806454 21 C 6.606016 6.004017 6.400888 2.790126 6.124359 22 C 7.732136 6.937710 7.418474 4.169273 7.482655 23 C 8.153609 7.942755 8.171614 3.659564 6.975418 24 C 8.907979 8.232630 8.659220 4.995362 8.413758 25 H 7.802587 6.788641 7.368763 4.782296 7.911748 26 C 9.095003 8.675985 9.000205 4.798457 8.199311 27 O 8.643366 8.684575 8.790375 4.082633 7.066365 28 H 9.798397 9.015920 9.492920 6.044313 9.449805 29 H 10.091644 9.722309 10.034917 5.743965 9.096825 30 C 9.536288 9.594050 9.213356 4.809146 7.575661 31 C 10.937338 11.016192 10.737035 6.271692 8.997941 32 H 9.602009 9.500836 8.860909 4.802710 7.670697 33 H 9.285031 9.508234 8.948492 4.653749 7.026237 34 N 11.951321 12.063766 11.433111 7.241489 9.737706 35 H 10.973840 11.181912 11.138577 6.490383 9.069350 36 H 11.329456 11.267246 11.124343 6.671467 9.631535 37 H 12.090309 12.095026 11.248265 7.317046 9.867259 38 H 11.818397 12.057274 11.306620 7.201312 9.402344 16 17 18 19 20 16 N 0.000000 17 H 4.473013 0.000000 18 O 2.778380 2.629674 0.000000 19 H 0.995927 5.335638 3.767451 0.000000 20 C 1.397476 4.744144 2.390609 2.076646 0.000000 21 C 2.407075 3.980587 1.360648 3.300753 1.386862 22 C 3.674668 4.883945 2.352349 4.474276 2.404921 23 C 2.422725 6.109986 3.646703 2.625136 1.386831 24 C 4.164344 6.215556 3.618565 4.744496 2.768186 25 H 4.523517 4.745528 2.556454 5.394488 3.368105 26 C 3.685701 6.740470 4.125116 4.000963 2.402832 27 O 2.735776 7.002848 4.740206 2.412347 2.349653 28 H 5.238551 7.000098 4.480571 5.805470 3.842470 29 H 4.545454 7.812743 5.198784 4.691878 3.369545 30 C 3.522031 7.759863 5.585202 3.116243 3.294277 31 C 4.953863 9.210435 6.926332 4.487007 4.595710 32 H 3.610200 7.469900 5.284582 3.456138 3.220763 33 H 3.481402 7.789281 5.877447 2.864985 3.679956 34 N 5.991478 10.184116 8.004530 5.487187 5.755435 35 H 5.174797 9.562802 7.325118 4.572747 4.937645 36 H 5.337836 9.387987 6.951396 5.030318 4.698956 37 H 6.116873 10.078851 7.914765 5.735906 5.807116 38 H 6.019142 10.267350 8.252448 5.402246 6.015130 21 22 23 24 25 21 C 0.000000 22 C 1.379686 0.000000 23 C 2.394642 2.773477 0.000000 24 C 2.386679 1.385037 2.393991 0.000000 25 H 2.118469 1.073553 3.846739 2.152808 0.000000 26 C 2.764740 2.404402 1.384619 1.384099 3.386385 27 O 3.619729 4.132597 1.360048 3.652853 5.205549 28 H 3.359036 2.130972 3.367735 1.074294 2.479815 29 H 3.838317 3.383001 2.125914 2.146219 4.285213 30 C 4.505683 4.952177 2.383851 4.381081 5.999077 31 C 5.740258 5.951524 3.427500 5.089030 6.986892 32 H 4.225054 4.562782 2.450185 4.030412 5.545541 33 H 4.975785 5.647302 3.094910 5.265800 6.682958 34 N 6.876951 7.089555 4.693491 6.238678 8.091213 35 H 6.161003 6.450133 3.787668 5.609868 7.507202 36 H 5.670710 5.629586 3.386365 4.578852 6.617734 37 H 6.811236 6.949578 4.810731 6.117511 7.895547 38 H 7.221867 7.602655 5.099729 6.880931 8.622621 26 27 28 29 30 26 C 0.000000 27 O 2.402126 0.000000 28 H 2.133367 4.529548 0.000000 29 H 1.073824 2.640503 2.474677 0.000000 30 C 3.139977 1.420248 5.155973 3.145821 0.000000 31 C 3.759817 2.419728 5.648879 3.303440 1.524463 32 H 2.991038 2.066826 4.762477 3.104242 1.084244 33 H 4.083894 2.026521 6.114726 4.196698 1.085409 34 N 4.992265 3.722856 6.733728 4.511443 2.498251 35 H 4.229654 2.595795 6.194606 3.757961 2.133575 36 H 3.302929 2.714341 4.968770 2.600511 2.150970 37 H 4.999057 4.055234 6.560452 4.566186 2.729490 38 H 5.620139 4.000451 7.473648 5.262581 2.742719 31 32 33 34 35 31 C 0.000000 32 H 2.170149 0.000000 33 H 2.144954 1.751567 0.000000 34 N 1.450498 2.811514 2.722774 0.000000 35 H 1.083537 3.045797 2.494087 2.069954 0.000000 36 H 1.084436 2.496214 3.042285 2.065848 1.741269 37 H 2.044938 2.638997 3.024180 1.001878 2.920723 38 H 2.043135 3.159888 2.554945 1.001770 2.379222 36 37 38 36 H 0.000000 37 H 2.398144 0.000000 38 H 2.915941 1.615027 0.000000 Stoichiometry C14H16N4O4 Framework group C1[X(C14H16N4O4)] Deg. of freedom 108 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.857332 -0.386350 0.281582 2 6 0 5.513430 0.267956 -0.918847 3 8 0 5.207945 0.344978 1.413831 4 7 0 1.414908 -1.635264 -0.348391 5 6 0 1.364315 0.727411 0.071378 6 6 0 2.680958 0.720792 0.253988 7 7 0 3.395255 -0.442558 0.156331 8 6 0 2.778966 -1.651986 -0.193173 9 1 0 5.177042 -1.410352 0.361874 10 1 0 6.588011 0.274636 -0.783959 11 1 0 5.276203 -0.290595 -1.816511 12 1 0 5.175553 1.291053 -1.043365 13 1 0 4.970833 -0.143199 2.191742 14 6 0 0.751378 -0.540595 -0.233935 15 8 0 3.449184 -2.656859 -0.341572 16 7 0 -0.589193 -0.552228 -0.371120 17 1 0 3.229583 1.605950 0.504702 18 8 0 0.634656 1.880660 0.179010 19 1 0 -1.019354 -1.388351 -0.699343 20 6 0 -1.342534 0.622149 -0.292030 21 6 0 -0.713023 1.822718 0.000777 22 6 0 -1.444120 2.981552 0.162440 23 6 0 -2.716892 0.601633 -0.476476 24 6 0 -2.820352 2.943114 0.011331 25 1 0 -0.927151 3.892847 0.396533 26 6 0 -3.457828 1.761468 -0.324926 27 8 0 -3.296890 -0.595500 -0.759677 28 1 0 -3.391564 3.845884 0.124604 29 1 0 -4.520393 1.727197 -0.476179 30 6 0 -3.972584 -1.274615 0.288820 31 6 0 -5.456558 -1.409665 -0.033005 32 1 0 -3.816063 -0.766182 1.233586 33 1 0 -3.529888 -2.262389 0.369031 34 7 0 -6.198000 -2.224479 0.910546 35 1 0 -5.558039 -1.843376 -1.020754 36 1 0 -5.917165 -0.428654 -0.071224 37 1 0 -6.140397 -1.858190 1.841284 38 1 0 -5.852109 -3.164292 0.936132 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5994553 0.1337778 0.1141403 Standard basis: 6-31G(d) (6D, 7F) There are 362 symmetry adapted cartesian basis functions of A symmetry. There are 362 symmetry adapted basis functions of A symmetry. 362 basis functions, 680 primitive gaussians, 362 cartesian basis functions 80 alpha electrons 80 beta electrons nuclear repulsion energy 1791.8180899467 Hartrees. NAtoms= 38 NActive= 38 NUniq= 38 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 362 RedAO= T EigKep= 3.01D-04 NBF= 362 NBsUse= 362 1.00D-06 EigRej= -1.00D+00 NBFU= 362 Initial guess from the checkpoint file: "gau.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000697 0.000078 -0.000035 Ang= 0.08 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1056.70297010 A.U. after 12 cycles NFock= 12 Conv=0.51D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002499571 -0.000781265 -0.000836764 2 6 -0.000113270 0.001226135 0.000575944 3 8 -0.001369472 0.000088626 0.000487715 4 7 0.005244965 -0.001956800 0.001940230 5 6 -0.000063504 0.000291297 0.000171055 6 6 0.000166016 0.000422099 -0.001151255 7 7 0.001943260 0.004646499 0.002806264 8 6 0.021108313 0.005530541 0.003995055 9 1 -0.000227442 0.000506088 -0.000444942 10 1 -0.000236784 -0.000241576 -0.000144840 11 1 -0.000085924 -0.000010444 -0.000042027 12 1 0.000181883 -0.000532575 -0.000263375 13 1 0.000195131 -0.000074073 -0.000046469 14 6 -0.000653116 -0.001016957 -0.003002716 15 8 -0.029300235 -0.008079473 -0.005143981 16 7 -0.000118273 -0.000010084 0.003927092 17 1 0.000061101 0.000060069 -0.000251137 18 8 0.000483679 -0.000133922 0.000367311 19 1 0.000170002 0.000096076 -0.000728939 20 6 -0.000410587 -0.000079748 0.001204694 21 6 0.000308966 0.000116080 -0.002314276 22 6 -0.000040585 0.000033151 0.000383709 23 6 0.000927139 -0.000266106 -0.007199109 24 6 -0.000753872 0.000138566 0.004367545 25 1 0.000109092 -0.000043123 -0.000544339 26 6 0.000072951 0.000124838 0.000320001 27 8 -0.000547184 -0.001105017 0.001982098 28 1 0.000085460 0.000029997 -0.000576746 29 1 -0.000012581 -0.000078004 -0.000225005 30 6 0.002070602 0.002299471 -0.000142672 31 6 -0.000657772 0.000359994 -0.000653304 32 1 -0.001209561 -0.000459849 0.000616499 33 1 0.000058225 -0.000335782 0.000085111 34 7 0.000849712 -0.000853648 -0.000315327 35 1 -0.000145657 -0.000069778 0.000090598 36 1 0.000161136 -0.000364355 0.000447063 37 1 -0.000568792 0.000152865 0.000010230 38 1 -0.000182593 0.000370189 0.000249007 ------------------------------------------------------------------- Cartesian Forces: Max 0.029300235 RMS 0.003808025 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.030817161 RMS 0.002304094 Search for a local minimum. Step number 45 out of a maximum of 211 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 24 25 26 27 28 29 38 39 40 41 42 43 44 45 31 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 -1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 -1 0 1 1 1 1 0 1 1 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00528993 RMS(Int)= 0.00000549 Iteration 2 RMS(Cart)= 0.00001129 RMS(Int)= 0.00000063 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000063 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86567 -0.00002 0.00000 -0.00004 -0.00004 2.86563 R2 2.63192 -0.00016 0.00000 -0.00026 -0.00026 2.63166 R3 2.77508 0.00030 0.00000 0.00049 0.00049 2.77557 R4 2.03288 0.00007 0.00000 0.00011 0.00011 2.03299 R5 2.04664 -0.00002 0.00000 -0.00003 -0.00003 2.04661 R6 2.04759 -0.00005 0.00000 -0.00008 -0.00008 2.04752 R7 2.04963 0.00002 0.00000 0.00003 0.00003 2.04966 R8 1.79244 0.00008 0.00000 0.00012 0.00012 1.79256 R9 2.59452 -0.00521 0.00000 -0.00845 -0.00845 2.58608 R10 2.42863 0.00061 0.00000 0.00100 0.00100 2.42962 R11 2.51194 -0.00045 0.00000 -0.00073 -0.00073 2.51121 R12 2.72327 -0.00072 0.00000 -0.00117 -0.00117 2.72210 R13 2.58690 -0.00045 0.00000 -0.00072 -0.00072 2.58618 R14 2.58633 -0.00037 0.00000 -0.00059 -0.00059 2.58574 R15 2.02417 -0.00008 0.00000 -0.00012 -0.00012 2.02405 R16 2.64877 -0.00566 0.00000 -0.00919 -0.00919 2.63959 R17 2.29971 -0.03082 0.00000 -0.05000 -0.05000 2.24971 R18 2.54664 -0.00048 0.00000 -0.00077 -0.00077 2.54587 R19 1.88203 0.00007 0.00000 0.00011 0.00011 1.88214 R20 2.64085 0.00008 0.00000 0.00013 0.00013 2.64098 R21 2.57125 0.00022 0.00000 0.00036 0.00036 2.57161 R22 2.62079 -0.00006 0.00000 -0.00010 -0.00010 2.62069 R23 2.62073 -0.00004 0.00000 -0.00006 -0.00006 2.62067 R24 2.60723 -0.00005 0.00000 -0.00008 -0.00008 2.60715 R25 2.61734 -0.00001 0.00000 -0.00002 -0.00002 2.61732 R26 2.02872 -0.00000 0.00000 -0.00000 -0.00000 2.02872 R27 2.61655 -0.00004 0.00000 -0.00006 -0.00006 2.61649 R28 2.57012 -0.00012 0.00000 -0.00020 -0.00020 2.56992 R29 2.61557 0.00004 0.00000 0.00007 0.00007 2.61564 R30 2.03012 -0.00001 0.00000 -0.00001 -0.00001 2.03011 R31 2.02923 -0.00002 0.00000 -0.00003 -0.00003 2.02921 R32 2.68388 0.00017 0.00000 0.00028 0.00028 2.68416 R33 2.88082 0.00005 0.00000 0.00008 0.00008 2.88089 R34 2.04893 0.00003 0.00000 0.00004 0.00004 2.04897 R35 2.05112 -0.00007 0.00000 -0.00011 -0.00011 2.05102 R36 2.74104 -0.00012 0.00000 -0.00020 -0.00020 2.74085 R37 2.04759 0.00001 0.00000 0.00002 0.00002 2.04761 R38 2.04929 -0.00002 0.00000 -0.00003 -0.00003 2.04926 R39 1.89328 -0.00002 0.00000 -0.00004 -0.00004 1.89324 R40 1.89307 -0.00003 0.00000 -0.00004 -0.00004 1.89303 A1 1.88395 -0.00008 0.00000 -0.00014 -0.00014 1.88382 A2 1.96033 -0.00024 0.00000 -0.00040 -0.00040 1.95994 A3 1.91901 0.00030 0.00000 0.00049 0.00049 1.91950 A4 1.91779 -0.00023 0.00000 -0.00037 -0.00037 1.91743 A5 1.94372 0.00041 0.00000 0.00066 0.00066 1.94438 A6 1.83986 -0.00014 0.00000 -0.00023 -0.00023 1.83962 A7 1.91065 -0.00008 0.00000 -0.00013 -0.00013 1.91051 A8 1.91630 0.00014 0.00000 0.00023 0.00023 1.91653 A9 1.94239 -0.00017 0.00000 -0.00028 -0.00028 1.94211 A10 1.90032 0.00014 0.00000 0.00023 0.00023 1.90054 A11 1.89396 -0.00021 0.00000 -0.00034 -0.00034 1.89361 A12 1.89963 0.00019 0.00000 0.00031 0.00031 1.89993 A13 1.91086 0.00007 0.00000 0.00012 0.00012 1.91098 A14 2.10977 -0.00095 0.00000 -0.00155 -0.00155 2.10822 A15 2.03310 -0.00059 0.00000 -0.00096 -0.00096 2.03214 A16 2.11923 0.00036 0.00000 0.00058 0.00058 2.11980 A17 2.13083 0.00024 0.00000 0.00039 0.00039 2.13122 A18 2.10759 -0.00049 0.00000 -0.00079 -0.00079 2.10680 A19 2.13573 0.00025 0.00000 0.00041 0.00041 2.13614 A20 2.03959 0.00024 0.00000 0.00039 0.00039 2.03998 A21 2.07259 0.00085 0.00000 0.00138 0.00138 2.07398 A22 2.08524 -0.00048 0.00000 -0.00078 -0.00078 2.08445 A23 2.11970 -0.00033 0.00000 -0.00053 -0.00053 2.11917 A24 2.04262 0.00276 0.00000 0.00448 0.00448 2.04710 A25 2.14532 -0.00056 0.00000 -0.00091 -0.00091 2.14440 A26 2.09524 -0.00220 0.00000 -0.00356 -0.00357 2.09168 A27 2.15165 -0.00039 0.00000 -0.00064 -0.00064 2.15101 A28 2.09114 0.00018 0.00000 0.00030 0.00030 2.09143 A29 2.04010 0.00022 0.00000 0.00036 0.00036 2.04046 A30 2.06061 0.00012 0.00000 0.00020 0.00020 2.06080 A31 2.12144 -0.00014 0.00000 -0.00023 -0.00023 2.12121 A32 2.08441 0.00010 0.00000 0.00016 0.00016 2.08457 A33 2.07346 -0.00020 0.00000 -0.00033 -0.00033 2.07313 A34 2.08832 -0.00005 0.00000 -0.00008 -0.00008 2.08824 A35 2.11095 -0.00001 0.00000 -0.00001 -0.00001 2.11094 A36 2.08370 0.00006 0.00000 0.00010 0.00010 2.08381 A37 2.11076 -0.00005 0.00000 -0.00008 -0.00008 2.11068 A38 2.06432 0.00004 0.00000 0.00007 0.00007 2.06439 A39 2.10751 0.00004 0.00000 0.00007 0.00007 2.10757 A40 2.08339 -0.00005 0.00000 -0.00008 -0.00008 2.08331 A41 2.07528 0.00001 0.00000 0.00001 0.00001 2.07529 A42 2.12449 0.00004 0.00000 0.00006 0.00006 2.12455 A43 2.09828 -0.00003 0.00000 -0.00004 -0.00004 2.09823 A44 2.05255 -0.00005 0.00000 -0.00009 -0.00009 2.05246 A45 2.13164 0.00016 0.00000 0.00026 0.00025 2.13190 A46 2.10347 0.00004 0.00000 0.00006 0.00006 2.10353 A47 2.08691 0.00006 0.00000 0.00009 0.00009 2.08700 A48 2.09226 -0.00006 0.00000 -0.00010 -0.00010 2.09215 A49 2.08893 -0.00000 0.00000 -0.00000 -0.00000 2.08893 A50 2.07986 0.00008 0.00000 0.00014 0.00014 2.07999 A51 2.11438 -0.00009 0.00000 -0.00014 -0.00014 2.11424 A52 2.06015 0.00014 0.00000 0.00022 0.00022 2.06037 A53 1.92798 -0.00019 0.00000 -0.00031 -0.00031 1.92767 A54 1.92877 -0.00061 0.00000 -0.00099 -0.00100 1.92777 A55 1.87095 0.00029 0.00000 0.00047 0.00047 1.87142 A56 1.94552 -0.00048 0.00000 -0.00078 -0.00078 1.94475 A57 1.90923 0.00071 0.00000 0.00116 0.00116 1.91039 A58 1.87913 0.00034 0.00000 0.00055 0.00056 1.87969 A59 1.99328 0.00013 0.00000 0.00021 0.00021 1.99349 A60 1.89555 0.00001 0.00000 0.00002 0.00002 1.89557 A61 1.91852 -0.00046 0.00000 -0.00074 -0.00074 1.91778 A62 1.89681 0.00008 0.00000 0.00012 0.00012 1.89693 A63 1.89018 0.00028 0.00000 0.00046 0.00046 1.89065 A64 1.86522 -0.00005 0.00000 -0.00008 -0.00008 1.86514 A65 1.94932 0.00017 0.00000 0.00028 0.00028 1.94960 A66 1.94671 0.00010 0.00000 0.00016 0.00016 1.94687 A67 1.87487 0.00024 0.00000 0.00040 0.00040 1.87527 D1 1.03624 0.00023 0.00000 0.00038 0.00038 1.03662 D2 3.12147 0.00044 0.00000 0.00071 0.00071 3.12218 D3 -1.05733 0.00066 0.00000 0.00107 0.00107 -1.05626 D4 -3.13007 -0.00026 0.00000 -0.00042 -0.00042 -3.13049 D5 -1.04485 -0.00005 0.00000 -0.00009 -0.00009 -1.04493 D6 1.05954 0.00017 0.00000 0.00027 0.00027 1.05981 D7 -1.08722 -0.00040 0.00000 -0.00064 -0.00064 -1.08786 D8 0.99800 -0.00019 0.00000 -0.00031 -0.00031 0.99770 D9 3.10239 0.00003 0.00000 0.00005 0.00005 3.10244 D10 -2.92900 -0.00024 0.00000 -0.00039 -0.00039 -2.92940 D11 1.21108 0.00025 0.00000 0.00041 0.00041 1.21149 D12 -0.82091 0.00032 0.00000 0.00052 0.00052 -0.82038 D13 -1.23516 -0.00048 0.00000 -0.00078 -0.00078 -1.23594 D14 1.79402 -0.00005 0.00000 -0.00009 -0.00009 1.79393 D15 0.86220 -0.00090 0.00000 -0.00146 -0.00146 0.86074 D16 -2.39181 -0.00047 0.00000 -0.00077 -0.00077 -2.39257 D17 2.95846 -0.00062 0.00000 -0.00101 -0.00101 2.95745 D18 -0.29555 -0.00019 0.00000 -0.00031 -0.00031 -0.29586 D19 0.05224 -0.00007 0.00000 -0.00011 -0.00011 0.05213 D20 -3.09327 -0.00030 0.00000 -0.00048 -0.00048 -3.09375 D21 -0.01021 0.00021 0.00000 0.00034 0.00034 -0.00987 D22 -3.12463 -0.00047 0.00000 -0.00077 -0.00077 -3.12539 D23 -0.00355 0.00027 0.00000 0.00044 0.00044 -0.00311 D24 -3.11922 0.00013 0.00000 0.00021 0.00021 -3.11902 D25 3.13003 0.00060 0.00000 0.00097 0.00097 3.13099 D26 0.01436 0.00045 0.00000 0.00073 0.00073 0.01509 D27 -0.01575 -0.00023 0.00000 -0.00037 -0.00037 -0.01613 D28 3.09941 0.00043 0.00000 0.00070 0.00070 3.10011 D29 3.13391 -0.00056 0.00000 -0.00090 -0.00090 3.13301 D30 -0.03412 0.00011 0.00000 0.00017 0.00017 -0.03394 D31 -3.12488 -0.00040 0.00000 -0.00065 -0.00065 -3.12553 D32 0.00825 -0.00006 0.00000 -0.00010 -0.00010 0.00815 D33 3.07455 0.00015 0.00000 0.00024 0.00024 3.07479 D34 0.04768 -0.00028 0.00000 -0.00045 -0.00045 0.04723 D35 -0.09159 0.00029 0.00000 0.00047 0.00047 -0.09112 D36 -3.11845 -0.00014 0.00000 -0.00023 -0.00023 -3.11868 D37 -3.09754 -0.00044 0.00000 -0.00071 -0.00071 -3.09824 D38 0.04785 -0.00022 0.00000 -0.00035 -0.00035 0.04750 D39 -0.07149 0.00008 0.00000 0.00013 0.00013 -0.07135 D40 3.07391 0.00030 0.00000 0.00049 0.00049 3.07439 D41 -0.16412 0.00078 0.00000 0.00126 0.00126 -0.16286 D42 -3.10902 0.00030 0.00000 0.00048 0.00048 -3.10853 D43 3.00294 0.00015 0.00000 0.00024 0.00024 3.00318 D44 0.05805 -0.00033 0.00000 -0.00054 -0.00054 0.05751 D45 -0.05759 0.00051 0.00000 0.00083 0.00083 -0.05676 D46 3.10620 0.00016 0.00000 0.00026 0.00026 3.10646 D47 -2.99987 0.00002 0.00000 0.00004 0.00004 -2.99983 D48 0.16392 -0.00033 0.00000 -0.00053 -0.00053 0.16339 D49 -0.00603 0.00023 0.00000 0.00037 0.00037 -0.00566 D50 3.09872 0.00131 0.00000 0.00213 0.00213 3.10085 D51 0.02959 -0.00045 0.00000 -0.00072 -0.00072 0.02887 D52 -3.07425 -0.00156 0.00000 -0.00253 -0.00253 -3.07677 D53 -3.13385 -0.00010 0.00000 -0.00017 -0.00017 -3.13402 D54 0.04550 -0.00122 0.00000 -0.00197 -0.00197 0.04352 D55 3.08171 0.00182 0.00000 0.00296 0.00296 3.08467 D56 -0.02012 -0.00037 0.00000 -0.00061 -0.00061 -0.02073 D57 -0.03774 0.00148 0.00000 0.00240 0.00240 -0.03534 D58 -3.13958 -0.00072 0.00000 -0.00117 -0.00117 -3.14074 D59 -3.12037 -0.00116 0.00000 -0.00188 -0.00188 -3.12225 D60 0.02814 -0.00080 0.00000 -0.00130 -0.00130 0.02684 D61 -0.01555 -0.00008 0.00000 -0.00013 -0.00013 -0.01567 D62 3.13296 0.00028 0.00000 0.00046 0.00046 3.13342 D63 -0.02247 0.00113 0.00000 0.00183 0.00183 -0.02064 D64 -3.12856 0.00008 0.00000 0.00012 0.00012 -3.12844 D65 3.11201 0.00076 0.00000 0.00123 0.00123 3.11323 D66 0.00591 -0.00030 0.00000 -0.00048 -0.00048 0.00544 D67 0.00044 -0.00045 0.00000 -0.00073 -0.00073 -0.00028 D68 3.13673 -0.00086 0.00000 -0.00140 -0.00140 3.13533 D69 3.10043 0.00185 0.00000 0.00300 0.00300 3.10342 D70 -0.04647 0.00143 0.00000 0.00232 0.00232 -0.04415 D71 1.78017 0.00194 0.00000 0.00315 0.00315 1.78332 D72 -1.32085 -0.00030 0.00000 -0.00049 -0.00049 -1.32134 D73 0.02998 -0.00087 0.00000 -0.00140 -0.00140 0.02858 D74 -3.10620 -0.00044 0.00000 -0.00072 -0.00072 -3.10691 D75 3.13596 0.00019 0.00000 0.00031 0.00031 3.13627 D76 -0.00021 0.00061 0.00000 0.00099 0.00099 0.00078 D77 2.03837 -0.00058 0.00000 -0.00095 -0.00095 2.03742 D78 -0.12286 0.00059 0.00000 0.00095 0.00095 -0.12191 D79 -2.16598 0.00034 0.00000 0.00055 0.00055 -2.16543 D80 3.02463 0.00077 0.00000 0.00125 0.00125 3.02588 D81 0.90480 0.00057 0.00000 0.00093 0.00093 0.90574 D82 -1.13020 0.00089 0.00000 0.00144 0.00144 -1.12876 D83 -1.10702 -0.00049 0.00000 -0.00080 -0.00080 -1.10781 D84 3.05634 -0.00068 0.00000 -0.00111 -0.00111 3.05523 D85 1.02133 -0.00037 0.00000 -0.00061 -0.00061 1.02073 D86 0.96917 0.00010 0.00000 0.00016 0.00016 0.96933 D87 -1.15066 -0.00010 0.00000 -0.00016 -0.00016 -1.15082 D88 3.09752 0.00021 0.00000 0.00035 0.00035 3.09787 D89 1.03044 0.00013 0.00000 0.00021 0.00021 1.03065 D90 -1.06786 -0.00037 0.00000 -0.00060 -0.00060 -1.06846 D91 -3.13362 0.00029 0.00000 0.00047 0.00047 -3.13315 D92 1.05127 -0.00021 0.00000 -0.00034 -0.00034 1.05093 D93 -1.11340 0.00042 0.00000 0.00068 0.00068 -1.11271 D94 3.07149 -0.00008 0.00000 -0.00013 -0.00013 3.07137 Item Value Threshold Converged? Maximum Force 0.030817 0.000450 NO RMS Force 0.002304 0.000300 NO Maximum Displacement 0.055994 0.001800 NO RMS Displacement 0.005291 0.001200 NO Predicted change in Energy=-9.802375D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 7.043663 -5.456048 2.375311 2 6 0 6.909624 -6.007285 3.781627 3 8 0 6.888248 -6.514163 1.483339 4 7 0 5.470716 -2.132467 1.881292 5 6 0 3.798756 -3.849699 1.762025 6 6 0 4.738293 -4.771247 1.946224 7 7 0 6.050903 -4.412148 2.088999 8 6 0 6.441633 -3.071169 2.102500 9 1 0 8.001124 -4.980030 2.256796 10 1 0 7.667855 -6.762727 3.946925 11 1 0 7.045371 -5.210239 4.502918 12 1 0 5.935308 -6.458027 3.936447 13 1 0 7.151285 -6.237371 0.615006 14 6 0 4.242380 -2.479674 1.727452 15 8 0 7.581530 -2.788156 2.296982 16 7 0 3.305093 -1.541025 1.492040 17 1 0 4.517823 -5.819175 1.967487 18 8 0 2.483147 -4.192500 1.605231 19 1 0 3.566601 -0.584300 1.583041 20 6 0 1.954452 -1.874150 1.358128 21 6 0 1.568752 -3.205553 1.401017 22 6 0 0.252949 -3.565862 1.195438 23 6 0 0.994597 -0.893594 1.157124 24 6 0 -0.692477 -2.580910 0.962344 25 1 0 -0.011410 -4.605855 1.227729 26 6 0 -0.329910 -1.245109 0.959150 27 8 0 1.413311 0.399762 1.120423 28 1 0 -1.720078 -2.856769 0.813920 29 1 0 -1.060157 -0.471911 0.810921 30 6 0 1.534119 1.026978 -0.148248 31 6 0 0.563799 2.197668 -0.258142 32 1 0 1.377490 0.306728 -0.943446 33 1 0 2.552693 1.392725 -0.230255 34 7 0 0.722763 2.991243 -1.461724 35 1 0 0.699880 2.841511 0.602685 36 1 0 -0.457473 1.834872 -0.221348 37 1 0 0.597762 2.439439 -2.288530 38 1 0 1.633586 3.405236 -1.511827 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.516428 0.000000 3 O 1.392614 2.353617 0.000000 4 N 3.710042 4.549279 4.622448 0.000000 5 C 3.672316 4.290859 4.089254 2.399700 0.000000 6 C 2.442908 3.100189 2.806122 2.739310 1.328876 7 N 1.468767 2.479285 2.342314 2.361505 2.344233 8 C 2.474776 3.414566 3.526618 1.368493 2.776119 9 H 1.075811 2.138161 2.047020 3.827869 4.379766 10 H 2.137052 1.083019 2.595924 5.525718 5.313139 11 H 2.141760 1.083499 3.292835 4.338795 4.461399 12 H 2.160916 1.084633 2.632296 4.811443 4.012025 13 H 1.928918 3.184153 0.948581 4.612812 4.272714 14 C 4.138323 4.876255 4.830871 1.285702 1.440474 15 O 2.722698 3.608105 3.876311 2.249058 3.965153 16 N 5.484932 6.179185 6.129533 2.278430 2.376251 17 H 2.584193 3.007857 2.517205 3.808839 2.106682 18 O 4.794568 5.255839 4.980953 3.639439 1.368548 19 H 6.037515 6.739314 6.797541 2.472131 3.278531 20 C 6.305929 6.892741 6.774049 3.564343 2.732651 21 C 5.999052 6.483973 6.265038 4.075230 2.349077 22 C 7.146936 7.547200 7.266536 5.454366 3.601989 23 C 7.674058 8.247750 8.150603 4.700518 4.119195 24 C 8.373217 8.802291 8.556243 6.247441 4.735027 25 H 7.198183 7.509135 7.163257 6.049670 3.921047 26 C 8.608548 9.113481 8.952067 5.940119 4.947158 27 O 8.219862 8.851085 8.826608 4.842896 4.915274 28 H 9.273476 9.654263 9.376989 7.305574 5.687032 29 H 9.641620 10.148047 10.006902 6.823154 5.993586 30 C 8.874292 9.686115 9.391357 5.440397 5.706111 31 C 10.368370 11.131509 10.905385 6.885135 7.149592 32 H 8.736662 9.633150 9.098478 5.539252 5.518875 33 H 8.594387 9.478301 9.178906 5.039887 5.744986 34 N 11.226457 12.113772 11.706380 7.744108 8.164115 35 H 10.594116 11.267998 11.251670 7.009720 7.464542 36 H 10.778089 11.480303 11.250421 7.436686 7.373168 37 H 11.208914 12.166903 11.574290 7.876256 8.136744 38 H 11.086078 12.018850 11.617958 7.543405 8.248645 6 7 8 9 10 6 C 0.000000 7 N 1.368314 0.000000 8 C 2.411651 1.396810 0.000000 9 H 3.284221 2.038138 2.469731 0.000000 10 H 4.068307 3.404650 4.305011 2.479034 0.000000 11 H 3.471600 2.730004 3.271411 2.451840 1.762621 12 H 2.870376 2.758994 3.884655 3.045209 1.759167 13 H 3.121569 2.591319 3.569466 2.235757 3.412408 14 C 2.354804 2.671316 2.308082 4.545343 5.916458 15 O 3.484204 2.241300 1.190497 2.232037 4.304297 16 N 3.562960 4.017360 3.542864 5.870631 7.233693 17 H 1.071080 2.084425 3.357203 3.594614 3.838120 18 O 2.353063 3.607099 4.144186 5.611845 6.242659 19 H 4.362946 4.591315 3.836687 6.280238 7.783392 20 C 4.060641 4.874066 4.703376 6.856846 7.952548 21 C 3.576959 4.692427 4.924947 6.727297 7.505610 22 C 4.704778 5.927134 6.274336 7.947362 8.530618 23 C 5.447397 6.230156 5.941866 8.185332 9.314616 24 C 5.937917 7.077850 7.241260 9.110987 9.812770 25 H 4.806586 6.126251 6.690460 8.087007 8.427172 26 C 6.252571 7.212591 7.106022 9.221694 10.165389 27 O 6.202966 6.752769 6.188365 8.580955 9.920165 28 H 6.830659 8.027028 8.265588 10.054447 10.639808 29 H 7.307203 8.229588 8.043704 10.223526 11.206563 30 C 6.947875 7.415572 6.778228 9.148254 10.727192 31 C 8.417328 8.905451 8.239066 10.637578 12.183549 32 H 6.740254 7.300980 6.806873 9.058912 10.651836 33 H 6.892638 7.163307 6.363328 8.745446 10.494051 34 N 9.380557 9.788100 9.064326 11.416791 13.138786 35 H 8.721695 9.135543 8.377169 10.826854 12.327936 36 H 8.679584 9.312461 8.778791 11.141452 12.542494 37 H 9.331191 9.789982 9.154166 11.424459 13.173722 38 H 9.404902 9.674199 8.838806 11.183056 13.022973 11 12 13 14 15 11 H 0.000000 12 H 1.763549 0.000000 13 H 4.022696 3.543905 0.000000 14 C 4.797495 4.855200 4.880528 0.000000 15 O 3.319654 4.343483 3.861508 3.401390 0.000000 16 N 6.043029 6.088520 6.133355 1.347214 4.526718 17 H 3.631490 2.508825 2.989852 3.359428 4.322262 18 O 5.499661 4.741793 5.191681 2.458376 5.333312 19 H 6.482811 6.756476 6.763451 2.017418 4.635337 20 C 6.851033 6.595975 6.826200 2.395344 5.777618 21 C 6.605597 6.006147 6.401125 2.789578 6.093478 22 C 7.731778 6.940241 7.420303 4.168741 7.451599 23 C 8.151051 7.943436 8.170352 3.659100 6.948117 24 C 8.906365 8.234371 8.661117 4.994842 8.383520 25 H 7.803224 6.791992 7.371667 4.781746 7.880360 26 C 9.092597 8.677083 9.000522 4.797945 8.170782 27 O 8.639068 8.683762 8.788136 4.082067 7.042304 28 H 9.796971 9.017992 9.495742 6.043810 9.419347 29 H 10.088715 9.723118 10.035272 5.743521 9.069295 30 C 9.534680 9.595859 9.214439 4.811396 7.556824 31 C 10.934147 11.016749 10.738121 6.273123 8.979736 32 H 9.603368 9.505208 8.865141 4.806800 7.653025 33 H 9.283653 9.509879 8.948736 4.656515 7.011126 34 N 11.950591 12.066465 11.437046 7.244962 9.724814 35 H 10.968489 11.180568 11.137634 6.490718 9.051017 36 H 11.324529 11.266193 11.124469 6.670963 9.609368 37 H 12.091856 12.099778 11.254608 7.321817 9.855337 38 H 11.819093 12.061196 11.311423 7.206309 9.393783 16 17 18 19 20 16 N 0.000000 17 H 4.472061 0.000000 18 O 2.778260 2.630058 0.000000 19 H 0.995987 5.334467 3.767423 0.000000 20 C 1.397547 4.743987 2.390675 2.076855 0.000000 21 C 2.407035 3.981071 1.360840 3.300833 1.386808 22 C 3.674714 4.884938 2.352528 4.474398 2.404884 23 C 2.422752 6.109923 3.646829 2.625313 1.386799 24 C 4.164434 6.216421 3.618717 4.744625 2.768102 25 H 4.523521 4.746929 2.556597 5.394564 3.368060 26 C 3.685755 6.740870 4.125267 4.001088 2.402745 27 O 2.735616 7.002192 4.740091 2.412271 2.349471 28 H 5.238643 7.001284 4.480787 5.805569 3.842378 29 H 4.545584 7.813112 5.198914 4.692087 3.369506 30 C 3.524420 7.761999 5.587334 3.118423 3.295814 31 C 4.955367 9.211813 6.927504 4.488443 4.596297 32 H 3.614061 7.474082 5.287843 3.459664 3.222787 33 H 3.484149 7.791233 5.879506 2.867870 3.681484 34 N 5.994547 10.187513 8.006955 5.490220 5.756793 35 H 5.175395 9.562785 7.325466 4.573332 4.937824 36 H 5.337536 9.387705 6.950745 5.030048 4.697762 37 H 6.120983 10.083910 7.918248 5.739865 5.809110 38 H 6.023507 10.272010 8.256112 5.406583 6.017600 21 22 23 24 25 21 C 0.000000 22 C 1.379646 0.000000 23 C 2.394638 2.773541 0.000000 24 C 2.386581 1.385025 2.393992 0.000000 25 H 2.118440 1.073552 3.846806 2.152831 0.000000 26 C 2.764689 2.404465 1.384585 1.384135 3.386471 27 O 3.619557 4.132584 1.359941 3.652909 5.205531 28 H 3.358979 2.131011 3.367686 1.074286 2.479937 29 H 3.838251 3.382992 2.125955 2.146158 4.285217 30 C 4.507299 4.953894 2.384046 4.382694 6.000898 31 C 5.740866 5.952126 3.427020 5.089463 6.987604 32 H 4.227198 4.564687 2.449443 4.031780 5.547658 33 H 4.977283 5.648806 3.095115 5.267182 6.684557 34 N 6.878318 7.090618 4.692997 6.239223 8.092469 35 H 6.161109 6.450236 3.787515 5.609873 7.507322 36 H 5.669528 5.628491 3.384261 4.577717 6.616779 37 H 6.813333 6.951300 4.810313 6.118562 7.897552 38 H 7.224361 7.604712 5.100151 6.882299 8.624891 26 27 28 29 30 26 C 0.000000 27 O 2.402172 0.000000 28 H 2.133332 4.529577 0.000000 29 H 1.073809 2.640767 2.474480 0.000000 30 C 3.140592 1.420394 5.157427 3.145940 0.000000 31 C 3.759420 2.419624 5.649137 3.302542 1.524504 32 H 2.990532 2.066275 4.763504 3.102612 1.084266 33 H 4.084392 2.026943 6.115969 4.196856 1.085353 34 N 4.991536 3.722917 6.733889 4.509674 2.498370 35 H 4.229421 2.595992 6.194450 3.757640 2.133632 36 H 3.300929 2.712881 4.967640 2.598087 2.150459 37 H 4.998389 4.055411 6.561051 4.564126 2.729948 38 H 5.620209 4.001266 7.474548 5.261528 2.743237 31 32 33 34 35 31 C 0.000000 32 H 2.169652 0.000000 33 H 2.145789 1.751894 0.000000 34 N 1.450393 2.811387 2.724044 0.000000 35 H 1.083548 3.045456 2.495133 2.069959 0.000000 36 H 1.084422 2.494742 3.042479 2.066080 1.741212 37 H 2.045013 2.639257 3.025535 1.001858 2.920824 38 H 2.043132 3.160600 2.556830 1.001748 2.379234 36 37 38 36 H 0.000000 37 H 2.398388 0.000000 38 H 2.916146 1.615229 0.000000 Stoichiometry C14H16N4O4 Framework group C1[X(C14H16N4O4)] Deg. of freedom 108 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.856922 -0.393489 0.279097 2 6 0 5.513328 0.259541 -0.921834 3 8 0 5.210266 0.336944 1.410905 4 7 0 1.417494 -1.635273 -0.347578 5 6 0 1.365676 0.726666 0.073280 6 6 0 2.682085 0.718846 0.254717 7 7 0 3.394310 -0.445244 0.155150 8 6 0 2.777200 -1.648907 -0.193346 9 1 0 5.173382 -1.418610 0.358783 10 1 0 6.588038 0.263429 -0.787996 11 1 0 5.273590 -0.297760 -1.819560 12 1 0 5.178213 1.283725 -1.045019 13 1 0 4.972570 -0.150532 2.189155 14 6 0 0.752918 -0.540740 -0.231967 15 8 0 3.434086 -2.631037 -0.338969 16 7 0 -0.587243 -0.552773 -0.369111 17 1 0 3.231982 1.603089 0.505592 18 8 0 0.636706 1.879857 0.181331 19 1 0 -1.017373 -1.389043 -0.697183 20 6 0 -1.340775 0.621516 -0.289276 21 6 0 -0.711194 1.822052 0.003259 22 6 0 -1.441926 2.981370 0.162749 23 6 0 -2.715145 0.600869 -0.473378 24 6 0 -2.817927 2.943394 0.009540 25 1 0 -0.924813 3.892726 0.396278 26 6 0 -3.455710 1.761250 -0.324524 27 8 0 -3.294777 -0.596061 -0.757676 28 1 0 -3.388987 3.846480 0.120974 29 1 0 -4.518140 1.727317 -0.476701 30 6 0 -3.973479 -1.274957 0.289216 31 6 0 -5.456852 -1.408227 -0.036291 32 1 0 -3.819473 -0.765189 1.233701 33 1 0 -3.531224 -2.262703 0.371437 34 7 0 -6.202022 -2.221153 0.905788 35 1 0 -5.556432 -1.842302 -1.024086 36 1 0 -5.915250 -0.426277 -0.076487 37 1 0 -6.146729 -1.854346 1.836441 38 1 0 -5.858083 -3.161620 0.932737 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6016767 0.1338339 0.1142426 Standard basis: 6-31G(d) (6D, 7F) There are 362 symmetry adapted cartesian basis functions of A symmetry. There are 362 symmetry adapted basis functions of A symmetry. 362 basis functions, 680 primitive gaussians, 362 cartesian basis functions 80 alpha electrons 80 beta electrons nuclear repulsion energy 1793.5070619907 Hartrees. NAtoms= 38 NActive= 38 NUniq= 38 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 362 RedAO= T EigKep= 3.01D-04 NBF= 362 NBsUse= 362 1.00D-06 EigRej= -1.00D+00 NBFU= 362 Initial guess from the checkpoint file: "gau.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000195 0.000004 0.000252 Ang= -0.04 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1056.70343059 A.U. after 12 cycles NFock= 12 Conv=0.46D-08 -V/T= 2.0013 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001421552 -0.000397200 -0.000920722 2 6 0.000022160 0.001050179 0.000478615 3 8 -0.001080715 -0.000149140 0.000338450 4 7 -0.003102447 0.001242441 0.000283204 5 6 0.000005558 -0.000080017 0.000211557 6 6 0.000327001 -0.000476281 -0.001041231 7 7 -0.002083839 -0.002346943 0.002247341 8 6 -0.012215093 -0.003067945 -0.001688867 9 1 -0.000194939 0.000164066 -0.000453886 10 1 -0.000193431 -0.000260671 -0.000061934 11 1 -0.000104613 -0.000000326 0.000009471 12 1 0.000187521 -0.000459237 -0.000262895 13 1 0.000104566 -0.000076990 0.000046391 14 6 0.000948048 0.000219343 -0.002699676 15 8 0.016703973 0.004525877 0.002693195 16 7 -0.000771089 0.000330722 0.003683589 17 1 -0.000095159 -0.000023287 -0.000235784 18 8 -0.000422847 0.000009007 0.000142480 19 1 0.000125255 -0.000014118 -0.000730990 20 6 -0.000178467 0.000070586 0.001128497 21 6 0.000568048 -0.000220461 -0.002108199 22 6 -0.000129992 0.000066493 0.000405599 23 6 0.000821196 -0.000380766 -0.006835105 24 6 -0.000700204 0.000128374 0.004103010 25 1 0.000102839 -0.000042665 -0.000522938 26 6 0.000047634 0.000116392 0.000315595 27 8 -0.000445499 -0.000831630 0.001808837 28 1 0.000068932 0.000021388 -0.000545793 29 1 -0.000022753 -0.000063222 -0.000220398 30 6 0.001785439 0.001991953 -0.000082237 31 6 -0.000537733 0.000311698 -0.000540615 32 1 -0.001091454 -0.000400477 0.000551146 33 1 0.000059091 -0.000292847 0.000100840 34 7 0.000783375 -0.000782051 -0.000331217 35 1 -0.000147500 -0.000050765 0.000078967 36 1 0.000143155 -0.000313677 0.000406141 37 1 -0.000537060 0.000138211 0.000015897 38 1 -0.000170509 0.000343988 0.000233666 ------------------------------------------------------------------- Cartesian Forces: Max 0.016703973 RMS 0.002319689 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017509877 RMS 0.001349850 Search for a local minimum. Step number 46 out of a maximum of 211 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 24 25 26 27 28 29 38 39 40 41 42 43 44 45 46 31 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 -1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 -1 0 1 1 1 1 0 1 ITU= 1 1 1 0 1 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00703311 RMS(Int)= 0.00000813 Iteration 2 RMS(Cart)= 0.00001710 RMS(Int)= 0.00000093 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000093 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86563 0.00004 0.00000 0.00011 0.00011 2.86575 R2 2.63166 0.00003 0.00000 0.00010 0.00010 2.63176 R3 2.77557 0.00004 0.00000 0.00012 0.00012 2.77568 R4 2.03299 -0.00005 0.00000 -0.00015 -0.00015 2.03284 R5 2.04661 0.00004 0.00000 0.00011 0.00011 2.04671 R6 2.04752 -0.00001 0.00000 -0.00002 -0.00002 2.04750 R7 2.04966 -0.00002 0.00000 -0.00004 -0.00004 2.04962 R8 1.79256 -0.00004 0.00000 -0.00010 -0.00010 1.79245 R9 2.58608 0.00293 0.00000 0.00837 0.00837 2.59445 R10 2.42962 -0.00031 0.00000 -0.00089 -0.00089 2.42874 R11 2.51121 0.00028 0.00000 0.00079 0.00078 2.51200 R12 2.72210 0.00039 0.00000 0.00111 0.00111 2.72321 R13 2.58618 0.00028 0.00000 0.00081 0.00081 2.58699 R14 2.58574 0.00016 0.00000 0.00044 0.00045 2.58618 R15 2.02405 0.00004 0.00000 0.00011 0.00011 2.02415 R16 2.63959 0.00319 0.00000 0.00910 0.00910 2.64869 R17 2.24971 0.01751 0.00000 0.05000 0.05000 2.29971 R18 2.54587 0.00022 0.00000 0.00064 0.00064 2.54651 R19 1.88214 -0.00005 0.00000 -0.00014 -0.00014 1.88201 R20 2.64098 -0.00005 0.00000 -0.00015 -0.00015 2.64083 R21 2.57161 -0.00014 0.00000 -0.00041 -0.00041 2.57121 R22 2.62069 -0.00000 0.00000 -0.00000 -0.00000 2.62068 R23 2.62067 0.00005 0.00000 0.00013 0.00013 2.62081 R24 2.60715 0.00005 0.00000 0.00014 0.00014 2.60729 R25 2.61732 -0.00003 0.00000 -0.00010 -0.00010 2.61722 R26 2.02872 0.00000 0.00000 0.00000 0.00000 2.02872 R27 2.61649 -0.00002 0.00000 -0.00005 -0.00005 2.61644 R28 2.56992 -0.00000 0.00000 -0.00000 -0.00000 2.56991 R29 2.61564 0.00001 0.00000 0.00003 0.00003 2.61567 R30 2.03011 0.00000 0.00000 0.00001 0.00001 2.03012 R31 2.02921 0.00000 0.00000 0.00000 0.00000 2.02921 R32 2.68416 0.00006 0.00000 0.00016 0.00016 2.68432 R33 2.88089 0.00004 0.00000 0.00010 0.00010 2.88100 R34 2.04897 0.00002 0.00000 0.00006 0.00006 2.04902 R35 2.05102 -0.00005 0.00000 -0.00015 -0.00015 2.05087 R36 2.74085 -0.00009 0.00000 -0.00025 -0.00025 2.74059 R37 2.04761 0.00001 0.00000 0.00004 0.00004 2.04765 R38 2.04926 -0.00002 0.00000 -0.00005 -0.00005 2.04922 R39 1.89324 -0.00002 0.00000 -0.00006 -0.00006 1.89317 R40 1.89303 -0.00002 0.00000 -0.00007 -0.00007 1.89296 A1 1.88382 -0.00017 0.00000 -0.00050 -0.00050 1.88332 A2 1.95994 -0.00020 0.00000 -0.00056 -0.00056 1.95938 A3 1.91950 0.00023 0.00000 0.00066 0.00066 1.92016 A4 1.91743 -0.00011 0.00000 -0.00030 -0.00030 1.91712 A5 1.94438 0.00030 0.00000 0.00086 0.00086 1.94525 A6 1.83962 -0.00005 0.00000 -0.00014 -0.00014 1.83949 A7 1.91051 0.00002 0.00000 0.00006 0.00006 1.91058 A8 1.91653 0.00017 0.00000 0.00048 0.00048 1.91701 A9 1.94211 -0.00022 0.00000 -0.00062 -0.00062 1.94149 A10 1.90054 0.00008 0.00000 0.00023 0.00023 1.90077 A11 1.89361 -0.00021 0.00000 -0.00060 -0.00060 1.89301 A12 1.89993 0.00016 0.00000 0.00045 0.00045 1.90038 A13 1.91098 0.00006 0.00000 0.00016 0.00016 1.91114 A14 2.10822 0.00052 0.00000 0.00148 0.00148 2.10970 A15 2.03214 0.00036 0.00000 0.00104 0.00103 2.03317 A16 2.11980 -0.00023 0.00000 -0.00064 -0.00064 2.11916 A17 2.13122 -0.00014 0.00000 -0.00039 -0.00039 2.13083 A18 2.10680 0.00027 0.00000 0.00077 0.00077 2.10756 A19 2.13614 -0.00026 0.00000 -0.00075 -0.00075 2.13540 A20 2.03998 -0.00001 0.00000 -0.00002 -0.00001 2.03996 A21 2.07398 -0.00036 0.00000 -0.00102 -0.00103 2.07295 A22 2.08445 0.00022 0.00000 0.00063 0.00063 2.08508 A23 2.11917 0.00018 0.00000 0.00052 0.00052 2.11969 A24 2.04710 -0.00153 0.00000 -0.00436 -0.00435 2.04275 A25 2.14440 0.00033 0.00000 0.00095 0.00095 2.14535 A26 2.09168 0.00119 0.00000 0.00340 0.00340 2.09508 A27 2.15101 0.00020 0.00000 0.00057 0.00057 2.15158 A28 2.09143 -0.00007 0.00000 -0.00021 -0.00021 2.09123 A29 2.04046 -0.00011 0.00000 -0.00032 -0.00032 2.04015 A30 2.06080 0.00002 0.00000 0.00005 0.00005 2.06085 A31 2.12121 0.00009 0.00000 0.00027 0.00026 2.12147 A32 2.08457 -0.00003 0.00000 -0.00008 -0.00008 2.08449 A33 2.07313 0.00009 0.00000 0.00025 0.00025 2.07338 A34 2.08824 0.00003 0.00000 0.00009 0.00009 2.08834 A35 2.11094 -0.00002 0.00000 -0.00007 -0.00007 2.11087 A36 2.08381 -0.00000 0.00000 -0.00001 -0.00001 2.08380 A37 2.11068 0.00006 0.00000 0.00016 0.00016 2.11084 A38 2.06439 -0.00003 0.00000 -0.00009 -0.00009 2.06430 A39 2.10757 0.00001 0.00000 0.00002 0.00002 2.10759 A40 2.08331 0.00001 0.00000 0.00002 0.00002 2.08334 A41 2.07529 -0.00002 0.00000 -0.00005 -0.00005 2.07524 A42 2.12455 0.00001 0.00000 0.00002 0.00002 2.12457 A43 2.09823 0.00003 0.00000 0.00008 0.00007 2.09831 A44 2.05246 -0.00004 0.00000 -0.00012 -0.00013 2.05233 A45 2.13190 0.00008 0.00000 0.00024 0.00023 2.13213 A46 2.10353 0.00002 0.00000 0.00006 0.00006 2.10360 A47 2.08700 0.00006 0.00000 0.00016 0.00016 2.08716 A48 2.09215 -0.00005 0.00000 -0.00014 -0.00014 2.09201 A49 2.08893 -0.00000 0.00000 -0.00001 -0.00000 2.08893 A50 2.07999 0.00008 0.00000 0.00023 0.00023 2.08022 A51 2.11424 -0.00008 0.00000 -0.00023 -0.00023 2.11401 A52 2.06037 0.00009 0.00000 0.00026 0.00026 2.06063 A53 1.92767 -0.00017 0.00000 -0.00048 -0.00048 1.92719 A54 1.92777 -0.00055 0.00000 -0.00156 -0.00157 1.92620 A55 1.87142 0.00025 0.00000 0.00073 0.00073 1.87214 A56 1.94475 -0.00043 0.00000 -0.00122 -0.00123 1.94352 A57 1.91039 0.00063 0.00000 0.00179 0.00179 1.91217 A58 1.87969 0.00032 0.00000 0.00091 0.00091 1.88060 A59 1.99349 0.00012 0.00000 0.00033 0.00033 1.99382 A60 1.89557 0.00002 0.00000 0.00007 0.00007 1.89563 A61 1.91778 -0.00040 0.00000 -0.00115 -0.00115 1.91663 A62 1.89693 0.00007 0.00000 0.00020 0.00020 1.89713 A63 1.89065 0.00024 0.00000 0.00069 0.00069 1.89133 A64 1.86514 -0.00006 0.00000 -0.00016 -0.00016 1.86498 A65 1.94960 0.00015 0.00000 0.00043 0.00043 1.95002 A66 1.94687 0.00009 0.00000 0.00027 0.00027 1.94715 A67 1.87527 0.00023 0.00000 0.00067 0.00067 1.87593 D1 1.03662 0.00013 0.00000 0.00036 0.00036 1.03698 D2 3.12218 0.00034 0.00000 0.00098 0.00098 3.12316 D3 -1.05626 0.00051 0.00000 0.00146 0.00146 -1.05480 D4 -3.13049 -0.00025 0.00000 -0.00070 -0.00070 -3.13119 D5 -1.04493 -0.00003 0.00000 -0.00008 -0.00008 -1.04501 D6 1.05981 0.00014 0.00000 0.00040 0.00040 1.06021 D7 -1.08786 -0.00027 0.00000 -0.00079 -0.00079 -1.08865 D8 0.99770 -0.00006 0.00000 -0.00017 -0.00017 0.99753 D9 3.10244 0.00011 0.00000 0.00031 0.00031 3.10275 D10 -2.92940 -0.00019 0.00000 -0.00053 -0.00053 -2.92993 D11 1.21149 0.00023 0.00000 0.00066 0.00066 1.21215 D12 -0.82038 0.00017 0.00000 0.00050 0.00050 -0.81989 D13 -1.23594 -0.00051 0.00000 -0.00145 -0.00145 -1.23740 D14 1.79393 -0.00007 0.00000 -0.00020 -0.00020 1.79373 D15 0.86074 -0.00093 0.00000 -0.00265 -0.00265 0.85808 D16 -2.39257 -0.00049 0.00000 -0.00140 -0.00140 -2.39397 D17 2.95745 -0.00065 0.00000 -0.00187 -0.00187 2.95558 D18 -0.29586 -0.00021 0.00000 -0.00061 -0.00061 -0.29647 D19 0.05213 -0.00009 0.00000 -0.00024 -0.00024 0.05188 D20 -3.09375 -0.00020 0.00000 -0.00058 -0.00058 -3.09433 D21 -0.00987 0.00012 0.00000 0.00035 0.00036 -0.00951 D22 -3.12539 -0.00052 0.00000 -0.00149 -0.00149 -3.12689 D23 -0.00311 0.00028 0.00000 0.00079 0.00079 -0.00232 D24 -3.11902 0.00018 0.00000 0.00051 0.00051 -3.11851 D25 3.13099 0.00054 0.00000 0.00153 0.00153 3.13252 D26 0.01509 0.00044 0.00000 0.00125 0.00125 0.01633 D27 -0.01613 -0.00026 0.00000 -0.00076 -0.00075 -0.01688 D28 3.10011 0.00037 0.00000 0.00104 0.00104 3.10115 D29 3.13301 -0.00052 0.00000 -0.00150 -0.00150 3.13151 D30 -0.03394 0.00011 0.00000 0.00030 0.00030 -0.03364 D31 -3.12553 -0.00034 0.00000 -0.00098 -0.00098 -3.12651 D32 0.00815 -0.00007 0.00000 -0.00019 -0.00019 0.00795 D33 3.07479 0.00026 0.00000 0.00075 0.00075 3.07553 D34 0.04723 -0.00019 0.00000 -0.00054 -0.00054 0.04669 D35 -0.09112 0.00035 0.00000 0.00100 0.00100 -0.09012 D36 -3.11868 -0.00010 0.00000 -0.00029 -0.00028 -3.11897 D37 -3.09824 -0.00029 0.00000 -0.00083 -0.00083 -3.09908 D38 0.04750 -0.00018 0.00000 -0.00051 -0.00051 0.04700 D39 -0.07135 0.00012 0.00000 0.00036 0.00035 -0.07100 D40 3.07439 0.00024 0.00000 0.00068 0.00068 3.07508 D41 -0.16286 0.00076 0.00000 0.00218 0.00218 -0.16067 D42 -3.10853 0.00030 0.00000 0.00086 0.00086 -3.10768 D43 3.00318 0.00015 0.00000 0.00044 0.00044 3.00362 D44 0.05751 -0.00031 0.00000 -0.00089 -0.00089 0.05662 D45 -0.05676 0.00049 0.00000 0.00139 0.00139 -0.05537 D46 3.10646 0.00015 0.00000 0.00043 0.00043 3.10689 D47 -2.99983 0.00001 0.00000 0.00003 0.00003 -2.99980 D48 0.16339 -0.00033 0.00000 -0.00093 -0.00093 0.16246 D49 -0.00566 0.00024 0.00000 0.00069 0.00069 -0.00497 D50 3.10085 0.00126 0.00000 0.00360 0.00360 3.10444 D51 0.02887 -0.00045 0.00000 -0.00128 -0.00128 0.02758 D52 -3.07677 -0.00149 0.00000 -0.00426 -0.00426 -3.08103 D53 -3.13402 -0.00012 0.00000 -0.00034 -0.00034 -3.13436 D54 0.04352 -0.00116 0.00000 -0.00331 -0.00331 0.04021 D55 3.08467 0.00174 0.00000 0.00496 0.00496 3.08964 D56 -0.02073 -0.00034 0.00000 -0.00097 -0.00097 -0.02170 D57 -0.03534 0.00140 0.00000 0.00400 0.00400 -0.03134 D58 -3.14074 -0.00068 0.00000 -0.00193 -0.00193 3.14051 D59 -3.12225 -0.00108 0.00000 -0.00308 -0.00308 -3.12533 D60 0.02684 -0.00075 0.00000 -0.00215 -0.00215 0.02470 D61 -0.01567 -0.00006 0.00000 -0.00018 -0.00018 -0.01585 D62 3.13342 0.00026 0.00000 0.00076 0.00076 3.13417 D63 -0.02064 0.00106 0.00000 0.00302 0.00302 -0.01762 D64 -3.12844 0.00007 0.00000 0.00019 0.00019 -3.12825 D65 3.11323 0.00072 0.00000 0.00205 0.00205 3.11529 D66 0.00544 -0.00027 0.00000 -0.00077 -0.00077 0.00466 D67 -0.00028 -0.00043 0.00000 -0.00122 -0.00122 -0.00150 D68 3.13533 -0.00081 0.00000 -0.00232 -0.00233 3.13300 D69 3.10342 0.00175 0.00000 0.00499 0.00499 3.10841 D70 -0.04415 0.00136 0.00000 0.00388 0.00388 -0.04027 D71 1.78332 0.00186 0.00000 0.00532 0.00532 1.78864 D72 -1.32134 -0.00026 0.00000 -0.00073 -0.00073 -1.32207 D73 0.02858 -0.00081 0.00000 -0.00232 -0.00232 0.02625 D74 -3.10691 -0.00042 0.00000 -0.00120 -0.00120 -3.10811 D75 3.13627 0.00018 0.00000 0.00052 0.00052 3.13679 D76 0.00078 0.00058 0.00000 0.00165 0.00165 0.00243 D77 2.03742 -0.00050 0.00000 -0.00141 -0.00141 2.03601 D78 -0.12191 0.00055 0.00000 0.00157 0.00157 -0.12033 D79 -2.16543 0.00032 0.00000 0.00091 0.00091 -2.16452 D80 3.02588 0.00070 0.00000 0.00200 0.00200 3.02788 D81 0.90574 0.00052 0.00000 0.00147 0.00147 0.90721 D82 -1.12876 0.00079 0.00000 0.00227 0.00227 -1.12650 D83 -1.10781 -0.00042 0.00000 -0.00121 -0.00121 -1.10902 D84 3.05523 -0.00061 0.00000 -0.00174 -0.00174 3.05349 D85 1.02073 -0.00033 0.00000 -0.00094 -0.00094 1.01978 D86 0.96933 0.00011 0.00000 0.00031 0.00031 0.96964 D87 -1.15082 -0.00008 0.00000 -0.00022 -0.00022 -1.15103 D88 3.09787 0.00020 0.00000 0.00058 0.00058 3.09844 D89 1.03065 0.00012 0.00000 0.00036 0.00036 1.03101 D90 -1.06846 -0.00034 0.00000 -0.00098 -0.00098 -1.06943 D91 -3.13315 0.00028 0.00000 0.00081 0.00081 -3.13234 D92 1.05093 -0.00018 0.00000 -0.00052 -0.00052 1.05041 D93 -1.11271 0.00038 0.00000 0.00110 0.00110 -1.11161 D94 3.07137 -0.00008 0.00000 -0.00023 -0.00023 3.07113 Item Value Threshold Converged? Maximum Force 0.017510 0.000450 NO RMS Force 0.001350 0.000300 NO Maximum Displacement 0.059373 0.001800 NO RMS Displacement 0.007028 0.001200 NO Predicted change in Energy=-1.224253D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 7.043258 -5.461246 2.378376 2 6 0 6.905723 -6.011577 3.784774 3 8 0 6.884509 -6.519479 1.487052 4 7 0 5.472603 -2.130496 1.880440 5 6 0 3.801695 -3.849303 1.759398 6 6 0 4.740482 -4.771825 1.945539 7 7 0 6.053555 -4.414632 2.091073 8 6 0 6.448373 -3.069835 2.105000 9 1 0 8.001982 -4.987836 2.260333 10 1 0 7.661112 -6.769690 3.951214 11 1 0 7.042803 -5.215014 4.506330 12 1 0 5.929895 -6.459638 3.937683 13 1 0 7.148891 -6.244396 0.618644 14 6 0 4.245299 -2.478664 1.724473 15 8 0 7.612949 -2.778876 2.305222 16 7 0 3.307421 -1.540320 1.488257 17 1 0 4.518382 -5.819473 1.966493 18 8 0 2.485712 -4.191989 1.601766 19 1 0 3.568484 -0.583482 1.578558 20 6 0 1.957115 -1.873889 1.352900 21 6 0 1.571544 -3.205297 1.396740 22 6 0 0.255124 -3.565648 1.194720 23 6 0 0.997186 -0.893568 1.150626 24 6 0 -0.690988 -2.580749 0.964502 25 1 0 -0.009187 -4.605610 1.228364 26 6 0 -0.327952 -1.245073 0.957074 27 8 0 1.415613 0.399920 1.115344 28 1 0 -1.719052 -2.856473 0.819022 29 1 0 -1.058654 -0.472099 0.809925 30 6 0 1.532352 1.030215 -0.152275 31 6 0 0.559875 2.199715 -0.256375 32 1 0 1.371484 0.310932 -0.947542 33 1 0 2.550651 1.395716 -0.237719 34 7 0 0.712092 2.995323 -1.459326 35 1 0 0.698382 2.842377 0.604975 36 1 0 -0.460268 1.834289 -0.215235 37 1 0 0.583938 2.445033 -2.286618 38 1 0 1.621618 3.411658 -1.512726 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.516487 0.000000 3 O 1.392666 2.353283 0.000000 4 N 3.716018 4.554460 4.627246 0.000000 5 C 3.672767 4.290986 4.087512 2.400183 0.000000 6 C 2.442422 3.099683 2.803811 2.741688 1.329291 7 N 1.468828 2.478920 2.342158 2.366253 2.345310 8 C 2.479409 3.418282 3.531589 1.372921 2.780632 9 H 1.075734 2.138633 2.047594 3.834902 4.380594 10 H 2.137192 1.083075 2.595729 5.531709 5.312986 11 H 2.142152 1.083488 3.292829 4.344546 4.462688 12 H 2.160509 1.084610 2.630676 4.814856 4.010986 13 H 1.929026 3.183978 0.948526 4.618034 4.271008 14 C 4.141492 4.878951 4.832182 1.285232 1.441060 15 O 2.743174 3.624858 3.897709 2.276383 3.996172 16 N 5.488392 6.181739 6.130871 2.278185 2.376810 17 H 2.583210 3.007066 2.513649 3.811363 2.106679 18 O 4.794304 5.254799 4.977929 3.639907 1.368975 19 H 6.042048 6.743053 6.800033 2.471852 3.279127 20 C 6.307898 6.893706 6.773382 3.564099 2.733126 21 C 5.999380 6.483161 6.262552 4.075220 2.349434 22 C 7.146545 7.544628 7.263562 5.454536 3.602429 23 C 7.676330 8.248852 8.150131 4.700210 4.119739 24 C 8.373461 8.799689 8.554227 6.247521 4.735535 25 H 7.196640 7.505195 7.159110 6.049910 3.921330 26 C 8.609932 9.112710 8.950967 5.939950 4.947698 27 O 8.223071 8.852935 8.827518 4.842266 4.915698 28 H 9.273322 9.650757 9.374707 7.305720 5.687589 29 H 9.643267 10.147258 10.006155 6.823019 5.994164 30 C 8.883318 9.693312 9.398450 5.444961 5.710876 31 C 10.376246 11.136695 10.911685 6.888512 7.152856 32 H 8.749216 9.643481 9.109073 5.547722 5.526391 33 H 8.604963 9.487628 9.187354 5.045649 5.750114 34 N 11.239447 12.123773 11.717992 7.751807 8.170357 35 H 10.599648 11.270967 11.255691 7.010667 7.466045 36 H 10.782140 11.481093 11.252954 7.437091 7.373380 37 H 11.224715 12.179532 11.588798 7.886626 8.145113 38 H 11.102399 12.032565 11.632892 7.553749 8.257183 6 7 8 9 10 6 C 0.000000 7 N 1.368549 0.000000 8 C 2.416421 1.401626 0.000000 9 H 3.283769 2.038033 2.473168 0.000000 10 H 4.067466 3.404506 4.309080 2.479975 0.000000 11 H 3.471995 2.729962 3.274374 2.452782 1.762804 12 H 2.869156 2.758135 3.888227 3.045201 1.758814 13 H 3.119223 2.591494 3.574607 2.236481 3.412378 14 C 2.356409 2.674352 2.312535 4.549259 5.919380 15 O 3.514581 2.270081 1.216956 2.243405 4.317199 16 N 3.564462 4.020735 3.547586 5.875404 7.236511 17 H 1.071137 2.084671 3.362225 3.593527 3.836507 18 O 2.353375 3.608115 4.149114 5.612158 6.240930 19 H 4.364684 4.595211 3.840944 6.286418 7.787700 20 C 4.061574 4.876586 4.708220 6.860067 7.953344 21 C 3.577339 4.693933 4.929852 6.728579 7.504204 22 C 4.705001 5.928409 6.279393 7.948080 8.527181 23 C 5.448397 6.232913 5.946630 8.189118 9.315579 24 C 5.938359 7.079629 7.246407 9.112682 9.809447 25 H 4.806384 6.126792 6.695310 8.086402 8.422033 26 C 6.253324 7.214963 7.110982 9.224671 10.164222 27 O 6.204105 6.755921 6.192519 8.585987 9.922284 28 H 6.831046 8.028661 8.270797 10.055774 10.635383 29 H 7.308025 8.232158 8.048658 10.226959 11.205430 30 C 6.953890 7.424301 6.787707 9.159352 10.734936 31 C 8.421892 8.912947 8.247342 10.647989 12.189405 32 H 6.749406 7.313407 6.820733 9.073638 10.662665 33 H 6.899314 7.173127 6.373517 8.758254 10.504181 34 N 9.388802 9.800204 9.077195 11.432812 13.149840 35 H 8.724205 9.140599 8.382524 10.834898 12.331616 36 H 8.680869 9.316543 8.784261 11.148072 12.543706 37 H 9.341897 9.804891 9.170151 11.443324 13.187420 38 H 9.415747 9.689182 8.854109 11.202522 13.038020 11 12 13 14 15 11 H 0.000000 12 H 1.763806 0.000000 13 H 4.023056 3.542358 0.000000 14 C 4.801288 4.856368 4.882053 0.000000 15 O 3.332373 4.364127 3.881973 3.430519 0.000000 16 N 6.046918 6.089068 6.135262 1.347554 4.554011 17 H 3.631645 2.507543 2.986107 3.360677 4.351587 18 O 5.500013 4.739318 5.188848 2.459000 5.364726 19 H 6.487976 6.758028 6.766586 2.017693 4.658915 20 C 6.853573 6.594936 6.826053 2.395747 5.806408 21 C 6.606299 6.003528 6.399090 2.790047 6.124193 22 C 7.730444 6.935565 7.418328 4.169373 7.482634 23 C 8.153842 7.942320 8.170547 3.659517 6.975371 24 C 8.904797 8.229318 8.660579 4.995488 8.413807 25 H 7.800449 6.786054 7.368546 4.782329 7.911608 26 C 9.093166 8.673890 9.000608 4.798465 8.199265 27 O 8.642427 8.683195 8.790001 4.082206 7.065941 28 H 9.794338 9.011950 9.495187 6.044506 9.449923 29 H 10.089215 9.719738 10.035925 5.744094 9.096913 30 C 9.543090 9.600211 9.222786 4.816067 7.584334 31 C 10.940289 11.018695 10.746338 6.276411 9.005220 32 H 9.614814 9.512368 8.877144 4.814595 7.686564 33 H 9.294471 9.516294 8.958151 4.661851 7.037089 34 N 11.961462 12.072674 11.450884 7.251528 9.753718 35 H 10.972411 11.180481 11.143549 6.492101 9.071965 36 H 11.326161 11.263665 11.129232 6.671311 9.633837 37 H 12.105263 12.108441 11.271438 7.330566 9.888438 38 H 11.833754 12.071068 11.328409 7.215196 9.423135 16 17 18 19 20 16 N 0.000000 17 H 4.472838 0.000000 18 O 2.778387 2.629348 0.000000 19 H 0.995916 5.335578 3.767526 0.000000 20 C 1.397468 4.743860 2.390593 2.076676 0.000000 21 C 2.407029 3.980249 1.360625 3.300718 1.386806 22 C 3.674865 4.883721 2.352343 4.474260 2.404962 23 C 2.422699 6.109746 3.646754 2.625044 1.386870 24 C 4.164623 6.215372 3.618511 4.744391 2.768204 25 H 4.523653 4.745227 2.556372 5.394431 3.368108 26 C 3.685819 6.740252 4.125123 4.000770 2.402835 27 O 2.735422 7.002319 4.739973 2.411743 2.349440 28 H 5.238851 7.000117 4.480662 5.805293 3.842486 29 H 4.545750 7.812514 5.198762 4.691866 3.369674 30 C 3.528437 7.766838 5.590793 3.121800 3.298454 31 C 4.957884 9.215112 6.929315 4.490534 4.597423 32 H 3.620511 7.481739 5.293087 3.465251 3.226211 33 H 3.488840 7.796759 5.883057 2.872642 3.684111 34 N 5.999670 10.194346 8.010834 5.495049 5.759160 35 H 5.176418 9.564192 7.326011 4.574042 4.938316 36 H 5.337167 9.387596 6.949555 5.029330 4.696102 37 H 6.127812 10.093109 7.923782 5.746216 5.812469 38 H 6.030747 10.281535 8.262091 5.413637 6.021742 21 22 23 24 25 21 C 0.000000 22 C 1.379721 0.000000 23 C 2.394692 2.773556 0.000000 24 C 2.386617 1.384974 2.393982 0.000000 25 H 2.118476 1.073552 3.846828 2.152798 0.000000 26 C 2.764754 2.404479 1.384560 1.384153 3.386505 27 O 3.619542 4.132646 1.359940 3.653068 5.205589 28 H 3.359086 2.131067 3.367626 1.074292 2.480056 29 H 3.838315 3.382916 2.126074 2.146038 4.285136 30 C 4.510049 4.956578 2.384302 4.385145 6.003752 31 C 5.741986 5.952978 3.426265 5.089993 6.988614 32 H 4.230785 4.567649 2.448107 4.033797 5.550964 33 H 4.979902 5.651235 3.095412 5.269329 6.687158 34 N 6.880658 7.092187 4.692185 6.239884 8.094325 35 H 6.161465 6.450353 3.787387 5.609804 7.507448 36 H 5.667817 5.626640 3.380969 4.575760 6.615116 37 H 6.816796 6.953856 4.809540 6.119943 7.900536 38 H 7.228525 7.607914 5.100816 6.884311 8.628423 26 27 28 29 30 26 C 0.000000 27 O 2.402305 0.000000 28 H 2.133267 4.529683 0.000000 29 H 1.073810 2.641154 2.474156 0.000000 30 C 3.141389 1.420478 5.159592 3.145805 0.000000 31 C 3.758624 2.419331 5.649338 3.300791 1.524558 32 H 2.989447 2.065276 4.764936 3.099580 1.084295 33 H 4.085052 2.027487 6.117857 4.196829 1.085276 34 N 4.990154 3.722900 6.733858 4.506446 2.498571 35 H 4.229017 2.596246 6.194085 3.756984 2.133744 36 H 3.297619 2.710495 4.965629 2.593925 2.149659 37 H 4.996995 4.055553 6.561610 4.560301 2.730681 38 H 5.620131 4.002469 7.475733 5.259480 2.744096 31 32 33 34 35 31 C 0.000000 32 H 2.168852 0.000000 33 H 2.147080 1.752438 0.000000 34 N 1.450260 2.811170 2.726053 0.000000 35 H 1.083569 3.044928 2.496770 2.070004 0.000000 36 H 1.084398 2.492430 3.042776 2.066443 1.741107 37 H 2.045151 2.639648 3.027707 1.001825 2.921007 38 H 2.043165 3.161724 2.559837 1.001711 2.379307 36 37 38 36 H 0.000000 37 H 2.398749 0.000000 38 H 2.916474 1.615566 0.000000 Stoichiometry C14H16N4O4 Framework group C1[X(C14H16N4O4)] Deg. of freedom 108 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.859947 -0.386275 0.279273 2 6 0 5.513599 0.266866 -0.923175 3 8 0 5.210734 0.348530 1.409108 4 7 0 1.416708 -1.636764 -0.344567 5 6 0 1.365609 0.725942 0.074820 6 6 0 2.682616 0.720103 0.255024 7 7 0 3.397434 -0.442674 0.155456 8 6 0 2.781079 -1.652494 -0.192390 9 1 0 5.179317 -1.410245 0.361078 10 1 0 6.588379 0.275178 -0.789647 11 1 0 5.275569 -0.292466 -1.820078 12 1 0 5.174975 1.289775 -1.047156 13 1 0 4.974935 -0.137556 2.188738 14 6 0 0.752667 -0.542509 -0.228473 15 8 0 3.451628 -2.657062 -0.341350 16 7 0 -0.587876 -0.554478 -0.365231 17 1 0 3.230865 1.605768 0.504731 18 8 0 0.635823 1.879246 0.181562 19 1 0 -1.018319 -1.391192 -0.691539 20 6 0 -1.341518 0.619681 -0.285935 21 6 0 -0.711904 1.820823 0.004027 22 6 0 -1.442337 2.981160 0.158019 23 6 0 -2.716069 0.598545 -0.469167 24 6 0 -2.817939 2.943565 0.001634 25 1 0 -0.925086 3.893092 0.388990 26 6 0 -3.456138 1.760007 -0.326654 27 8 0 -3.295286 -0.598649 -0.753194 28 1 0 -3.388814 3.847318 0.108577 29 1 0 -4.518387 1.726249 -0.480129 30 6 0 -3.978780 -1.275142 0.292249 31 6 0 -5.461155 -1.406124 -0.038942 32 1 0 -3.828777 -0.761529 1.235328 33 1 0 -3.537330 -2.262733 0.379475 34 7 0 -6.212341 -2.214246 0.902288 35 1 0 -5.557727 -1.842607 -1.025997 36 1 0 -5.916007 -0.422769 -0.084111 37 1 0 -6.160742 -1.844838 1.832088 38 1 0 -5.871591 -3.155713 0.933171 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6006331 0.1336148 0.1140267 Standard basis: 6-31G(d) (6D, 7F) There are 362 symmetry adapted cartesian basis functions of A symmetry. There are 362 symmetry adapted basis functions of A symmetry. 362 basis functions, 680 primitive gaussians, 362 cartesian basis functions 80 alpha electrons 80 beta electrons nuclear repulsion energy 1791.6439325426 Hartrees. NAtoms= 38 NActive= 38 NUniq= 38 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 362 RedAO= T EigKep= 3.00D-04 NBF= 362 NBsUse= 362 1.00D-06 EigRej= -1.00D+00 NBFU= 362 Initial guess from the checkpoint file: "gau.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 0.000648 0.000071 -0.000055 Ang= 0.07 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1056.70313307 A.U. after 12 cycles NFock= 12 Conv=0.51D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001949774 -0.000672499 -0.000687749 2 6 0.000012607 0.001036801 0.000475970 3 8 -0.001144848 0.000093433 0.000408669 4 7 0.005207035 -0.001965150 0.001881643 5 6 -0.000051926 0.000285943 0.000143762 6 6 0.000094152 0.000436536 -0.001090804 7 7 0.002059339 0.004667491 0.002660448 8 6 0.021096629 0.005494927 0.003847318 9 1 -0.000158271 0.000365343 -0.000480891 10 1 -0.000183234 -0.000174986 -0.000111175 11 1 -0.000095802 -0.000000750 -0.000044594 12 1 0.000147083 -0.000444879 -0.000204799 13 1 0.000205522 -0.000067425 -0.000038882 14 6 -0.000681848 -0.000971664 -0.002574826 15 8 -0.029240064 -0.008042547 -0.005122622 16 7 -0.000075523 -0.000044228 0.003599915 17 1 0.000097919 0.000052859 -0.000192944 18 8 0.000528942 -0.000128702 0.000168984 19 1 0.000164523 0.000096126 -0.000709929 20 6 -0.000350488 -0.000071563 0.000945935 21 6 0.000217026 0.000117044 -0.001955778 22 6 -0.000050019 0.000033762 0.000483870 23 6 0.000814333 -0.000236206 -0.006225956 24 6 -0.000615072 0.000154824 0.003661910 25 1 0.000091659 -0.000037816 -0.000484203 26 6 0.000040354 0.000084688 0.000322998 27 8 -0.000318097 -0.000869278 0.001739932 28 1 0.000076594 0.000006936 -0.000490790 29 1 0.000002076 -0.000057300 -0.000206194 30 6 0.001373201 0.001663262 -0.000197871 31 6 -0.000364692 0.000302553 -0.000407472 32 1 -0.000902045 -0.000307871 0.000438985 33 1 0.000043916 -0.000238819 0.000126372 34 7 0.000694275 -0.000740324 -0.000300154 35 1 -0.000143925 -0.000028858 0.000054526 36 1 0.000108353 -0.000237899 0.000342224 37 1 -0.000492571 0.000126829 0.000015917 38 1 -0.000156884 0.000319407 0.000208253 ------------------------------------------------------------------- Cartesian Forces: Max 0.029240064 RMS 0.003753708 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.030747187 RMS 0.002286981 Search for a local minimum. Step number 47 out of a maximum of 211 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 24 25 26 27 28 29 38 39 40 41 42 43 44 45 46 47 31 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 -1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 -1 0 1 1 1 1 0 ITU= 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00521398 RMS(Int)= 0.00000516 Iteration 2 RMS(Cart)= 0.00001045 RMS(Int)= 0.00000060 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000060 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86575 -0.00003 0.00000 -0.00005 -0.00005 2.86569 R2 2.63176 -0.00015 0.00000 -0.00024 -0.00024 2.63151 R3 2.77568 0.00026 0.00000 0.00043 0.00043 2.77611 R4 2.03284 0.00007 0.00000 0.00012 0.00012 2.03296 R5 2.04671 -0.00002 0.00000 -0.00004 -0.00004 2.04668 R6 2.04750 -0.00004 0.00000 -0.00007 -0.00007 2.04743 R7 2.04962 0.00002 0.00000 0.00004 0.00004 2.04965 R8 1.79245 0.00007 0.00000 0.00012 0.00012 1.79257 R9 2.59445 -0.00519 0.00000 -0.00844 -0.00844 2.58600 R10 2.42874 0.00059 0.00000 0.00096 0.00096 2.42969 R11 2.51200 -0.00045 0.00000 -0.00074 -0.00074 2.51125 R12 2.72321 -0.00071 0.00000 -0.00116 -0.00116 2.72205 R13 2.58699 -0.00045 0.00000 -0.00073 -0.00073 2.58626 R14 2.58618 -0.00036 0.00000 -0.00058 -0.00058 2.58560 R15 2.02415 -0.00008 0.00000 -0.00012 -0.00012 2.02403 R16 2.64869 -0.00565 0.00000 -0.00919 -0.00919 2.63950 R17 2.29971 -0.03075 0.00000 -0.05000 -0.05000 2.24971 R18 2.54651 -0.00048 0.00000 -0.00078 -0.00078 2.54573 R19 1.88201 0.00007 0.00000 0.00012 0.00012 1.88212 R20 2.64083 0.00008 0.00000 0.00013 0.00013 2.64096 R21 2.57121 0.00022 0.00000 0.00036 0.00036 2.57157 R22 2.62068 -0.00006 0.00000 -0.00009 -0.00009 2.62059 R23 2.62081 -0.00004 0.00000 -0.00007 -0.00007 2.62073 R24 2.60729 -0.00005 0.00000 -0.00009 -0.00009 2.60721 R25 2.61722 -0.00000 0.00000 -0.00001 -0.00001 2.61721 R26 2.02872 -0.00000 0.00000 -0.00000 -0.00000 2.02872 R27 2.61644 -0.00003 0.00000 -0.00005 -0.00005 2.61639 R28 2.56991 -0.00011 0.00000 -0.00018 -0.00018 2.56973 R29 2.61567 0.00003 0.00000 0.00005 0.00005 2.61572 R30 2.03012 -0.00001 0.00000 -0.00001 -0.00001 2.03010 R31 2.02921 -0.00001 0.00000 -0.00002 -0.00002 2.02918 R32 2.68432 0.00014 0.00000 0.00023 0.00023 2.68455 R33 2.88100 0.00003 0.00000 0.00006 0.00006 2.88105 R34 2.04902 0.00002 0.00000 0.00003 0.00003 2.04905 R35 2.05087 -0.00005 0.00000 -0.00008 -0.00008 2.05079 R36 2.74059 -0.00009 0.00000 -0.00015 -0.00015 2.74044 R37 2.04765 0.00001 0.00000 0.00001 0.00001 2.04766 R38 2.04922 -0.00001 0.00000 -0.00001 -0.00001 2.04920 R39 1.89317 -0.00002 0.00000 -0.00003 -0.00003 1.89314 R40 1.89296 -0.00002 0.00000 -0.00003 -0.00003 1.89293 A1 1.88332 -0.00003 0.00000 -0.00005 -0.00005 1.88327 A2 1.95938 -0.00019 0.00000 -0.00030 -0.00030 1.95907 A3 1.92016 0.00023 0.00000 0.00038 0.00038 1.92054 A4 1.91712 -0.00017 0.00000 -0.00028 -0.00028 1.91684 A5 1.94525 0.00029 0.00000 0.00047 0.00047 1.94571 A6 1.83949 -0.00012 0.00000 -0.00020 -0.00020 1.83929 A7 1.91058 -0.00007 0.00000 -0.00011 -0.00011 1.91047 A8 1.91701 0.00010 0.00000 0.00016 0.00016 1.91717 A9 1.94149 -0.00012 0.00000 -0.00020 -0.00020 1.94129 A10 1.90077 0.00012 0.00000 0.00019 0.00019 1.90097 A11 1.89301 -0.00017 0.00000 -0.00028 -0.00028 1.89273 A12 1.90038 0.00015 0.00000 0.00024 0.00024 1.90062 A13 1.91114 0.00005 0.00000 0.00009 0.00009 1.91123 A14 2.10970 -0.00095 0.00000 -0.00154 -0.00154 2.10816 A15 2.03317 -0.00059 0.00000 -0.00097 -0.00097 2.03220 A16 2.11916 0.00036 0.00000 0.00058 0.00058 2.11975 A17 2.13083 0.00024 0.00000 0.00039 0.00039 2.13122 A18 2.10756 -0.00049 0.00000 -0.00080 -0.00080 2.10676 A19 2.13540 0.00030 0.00000 0.00049 0.00049 2.13589 A20 2.03996 0.00019 0.00000 0.00032 0.00032 2.04028 A21 2.07295 0.00084 0.00000 0.00136 0.00136 2.07431 A22 2.08508 -0.00047 0.00000 -0.00077 -0.00077 2.08431 A23 2.11969 -0.00032 0.00000 -0.00052 -0.00052 2.11917 A24 2.04275 0.00275 0.00000 0.00447 0.00447 2.04722 A25 2.14535 -0.00056 0.00000 -0.00091 -0.00091 2.14444 A26 2.09508 -0.00219 0.00000 -0.00355 -0.00356 2.09152 A27 2.15158 -0.00038 0.00000 -0.00062 -0.00062 2.15095 A28 2.09123 0.00017 0.00000 0.00028 0.00029 2.09151 A29 2.04015 0.00022 0.00000 0.00036 0.00036 2.04050 A30 2.06085 0.00012 0.00000 0.00019 0.00019 2.06104 A31 2.12147 -0.00014 0.00000 -0.00022 -0.00022 2.12125 A32 2.08449 0.00010 0.00000 0.00016 0.00016 2.08465 A33 2.07338 -0.00020 0.00000 -0.00032 -0.00032 2.07306 A34 2.08834 -0.00005 0.00000 -0.00008 -0.00008 2.08826 A35 2.11087 -0.00000 0.00000 -0.00000 -0.00000 2.11087 A36 2.08380 0.00006 0.00000 0.00009 0.00009 2.08389 A37 2.11084 -0.00006 0.00000 -0.00009 -0.00009 2.11075 A38 2.06430 0.00005 0.00000 0.00007 0.00007 2.06437 A39 2.10759 0.00004 0.00000 0.00006 0.00006 2.10765 A40 2.08334 -0.00004 0.00000 -0.00007 -0.00007 2.08327 A41 2.07524 0.00001 0.00000 0.00002 0.00002 2.07526 A42 2.12457 0.00003 0.00000 0.00005 0.00005 2.12462 A43 2.09831 -0.00003 0.00000 -0.00004 -0.00005 2.09826 A44 2.05233 -0.00005 0.00000 -0.00009 -0.00009 2.05224 A45 2.13213 0.00013 0.00000 0.00021 0.00021 2.13235 A46 2.10360 0.00003 0.00000 0.00005 0.00005 2.10365 A47 2.08716 0.00003 0.00000 0.00005 0.00005 2.08721 A48 2.09201 -0.00004 0.00000 -0.00006 -0.00006 2.09195 A49 2.08893 -0.00000 0.00000 -0.00000 -0.00000 2.08892 A50 2.08022 0.00006 0.00000 0.00009 0.00009 2.08032 A51 2.11401 -0.00006 0.00000 -0.00009 -0.00009 2.11392 A52 2.06063 0.00012 0.00000 0.00019 0.00019 2.06082 A53 1.92719 -0.00014 0.00000 -0.00022 -0.00022 1.92696 A54 1.92620 -0.00044 0.00000 -0.00072 -0.00072 1.92549 A55 1.87214 0.00020 0.00000 0.00032 0.00032 1.87247 A56 1.94352 -0.00035 0.00000 -0.00057 -0.00057 1.94295 A57 1.91217 0.00050 0.00000 0.00081 0.00081 1.91298 A58 1.88060 0.00028 0.00000 0.00045 0.00045 1.88105 A59 1.99382 0.00009 0.00000 0.00015 0.00015 1.99397 A60 1.89563 0.00004 0.00000 0.00006 0.00006 1.89570 A61 1.91663 -0.00031 0.00000 -0.00051 -0.00051 1.91612 A62 1.89713 0.00006 0.00000 0.00010 0.00010 1.89724 A63 1.89133 0.00017 0.00000 0.00028 0.00028 1.89162 A64 1.86498 -0.00006 0.00000 -0.00010 -0.00010 1.86488 A65 1.95002 0.00014 0.00000 0.00022 0.00022 1.95025 A66 1.94715 0.00010 0.00000 0.00016 0.00016 1.94731 A67 1.87593 0.00021 0.00000 0.00034 0.00034 1.87627 D1 1.03698 0.00018 0.00000 0.00029 0.00029 1.03727 D2 3.12316 0.00034 0.00000 0.00056 0.00056 3.12372 D3 -1.05480 0.00051 0.00000 0.00084 0.00084 -1.05396 D4 -3.13119 -0.00018 0.00000 -0.00029 -0.00029 -3.13148 D5 -1.04501 -0.00001 0.00000 -0.00002 -0.00002 -1.04503 D6 1.06021 0.00016 0.00000 0.00026 0.00026 1.06047 D7 -1.08865 -0.00030 0.00000 -0.00048 -0.00048 -1.08913 D8 0.99753 -0.00013 0.00000 -0.00021 -0.00021 0.99732 D9 3.10275 0.00004 0.00000 0.00006 0.00006 3.10282 D10 -2.92993 -0.00015 0.00000 -0.00024 -0.00024 -2.93017 D11 1.21215 0.00020 0.00000 0.00033 0.00033 1.21248 D12 -0.81989 0.00029 0.00000 0.00048 0.00048 -0.81941 D13 -1.23740 -0.00052 0.00000 -0.00085 -0.00085 -1.23824 D14 1.79373 -0.00011 0.00000 -0.00019 -0.00019 1.79355 D15 0.85808 -0.00080 0.00000 -0.00130 -0.00130 0.85679 D16 -2.39397 -0.00039 0.00000 -0.00064 -0.00064 -2.39461 D17 2.95558 -0.00062 0.00000 -0.00101 -0.00101 2.95457 D18 -0.29647 -0.00021 0.00000 -0.00035 -0.00035 -0.29682 D19 0.05188 -0.00010 0.00000 -0.00016 -0.00016 0.05172 D20 -3.09433 -0.00024 0.00000 -0.00040 -0.00040 -3.09473 D21 -0.00951 0.00020 0.00000 0.00032 0.00032 -0.00919 D22 -3.12689 -0.00036 0.00000 -0.00059 -0.00059 -3.12748 D23 -0.00232 0.00021 0.00000 0.00034 0.00034 -0.00198 D24 -3.11851 0.00009 0.00000 0.00015 0.00015 -3.11836 D25 3.13252 0.00049 0.00000 0.00080 0.00080 3.13333 D26 0.01633 0.00038 0.00000 0.00061 0.00061 0.01695 D27 -0.01688 -0.00017 0.00000 -0.00028 -0.00028 -0.01716 D28 3.10115 0.00037 0.00000 0.00060 0.00060 3.10175 D29 3.13151 -0.00046 0.00000 -0.00075 -0.00075 3.13076 D30 -0.03364 0.00008 0.00000 0.00014 0.00014 -0.03350 D31 -3.12651 -0.00037 0.00000 -0.00059 -0.00059 -3.12710 D32 0.00795 -0.00007 0.00000 -0.00011 -0.00011 0.00784 D33 3.07553 0.00015 0.00000 0.00025 0.00025 3.07578 D34 0.04669 -0.00025 0.00000 -0.00041 -0.00041 0.04628 D35 -0.09012 0.00027 0.00000 0.00043 0.00043 -0.08969 D36 -3.11897 -0.00014 0.00000 -0.00023 -0.00023 -3.11919 D37 -3.09908 -0.00039 0.00000 -0.00063 -0.00063 -3.09971 D38 0.04700 -0.00025 0.00000 -0.00040 -0.00040 0.04659 D39 -0.07100 0.00010 0.00000 0.00017 0.00017 -0.07083 D40 3.07508 0.00024 0.00000 0.00040 0.00040 3.07547 D41 -0.16067 0.00069 0.00000 0.00113 0.00113 -0.15954 D42 -3.10768 0.00023 0.00000 0.00037 0.00037 -3.10730 D43 3.00362 0.00018 0.00000 0.00029 0.00029 3.00391 D44 0.05662 -0.00029 0.00000 -0.00047 -0.00047 0.05615 D45 -0.05537 0.00047 0.00000 0.00077 0.00077 -0.05461 D46 3.10689 0.00015 0.00000 0.00024 0.00024 3.10714 D47 -2.99980 -0.00000 0.00000 -0.00000 -0.00000 -2.99980 D48 0.16246 -0.00032 0.00000 -0.00052 -0.00052 0.16194 D49 -0.00497 0.00024 0.00000 0.00040 0.00040 -0.00458 D50 3.10444 0.00117 0.00000 0.00189 0.00189 3.10634 D51 0.02758 -0.00044 0.00000 -0.00071 -0.00071 0.02687 D52 -3.08103 -0.00138 0.00000 -0.00225 -0.00225 -3.08328 D53 -3.13436 -0.00012 0.00000 -0.00020 -0.00020 -3.13456 D54 0.04021 -0.00107 0.00000 -0.00174 -0.00174 0.03847 D55 3.08964 0.00160 0.00000 0.00261 0.00261 3.09224 D56 -0.02170 -0.00029 0.00000 -0.00047 -0.00047 -0.02217 D57 -0.03134 0.00128 0.00000 0.00209 0.00209 -0.02925 D58 3.14051 -0.00061 0.00000 -0.00099 -0.00099 3.13952 D59 -3.12533 -0.00095 0.00000 -0.00155 -0.00155 -3.12689 D60 0.02470 -0.00068 0.00000 -0.00111 -0.00111 0.02359 D61 -0.01585 -0.00004 0.00000 -0.00006 -0.00006 -0.01591 D62 3.13417 0.00024 0.00000 0.00039 0.00039 3.13456 D63 -0.01762 0.00094 0.00000 0.00153 0.00153 -0.01609 D64 -3.12825 0.00005 0.00000 0.00008 0.00008 -3.12817 D65 3.11529 0.00066 0.00000 0.00107 0.00107 3.11636 D66 0.00466 -0.00023 0.00000 -0.00038 -0.00038 0.00428 D67 -0.00150 -0.00040 0.00000 -0.00065 -0.00065 -0.00215 D68 3.13300 -0.00074 0.00000 -0.00120 -0.00120 3.13180 D69 3.10841 0.00158 0.00000 0.00257 0.00257 3.11098 D70 -0.04027 0.00124 0.00000 0.00202 0.00202 -0.03825 D71 1.78864 0.00176 0.00000 0.00286 0.00286 1.79150 D72 -1.32207 -0.00017 0.00000 -0.00028 -0.00028 -1.32235 D73 0.02625 -0.00073 0.00000 -0.00118 -0.00118 0.02507 D74 -3.10811 -0.00038 0.00000 -0.00062 -0.00062 -3.10873 D75 3.13679 0.00017 0.00000 0.00028 0.00028 3.13707 D76 0.00243 0.00052 0.00000 0.00084 0.00084 0.00327 D77 2.03601 -0.00036 0.00000 -0.00058 -0.00058 2.03543 D78 -0.12033 0.00049 0.00000 0.00080 0.00080 -0.11953 D79 -2.16452 0.00029 0.00000 0.00047 0.00047 -2.16405 D80 3.02788 0.00059 0.00000 0.00096 0.00096 3.02885 D81 0.90721 0.00042 0.00000 0.00069 0.00069 0.90790 D82 -1.12650 0.00065 0.00000 0.00105 0.00105 -1.12545 D83 -1.10902 -0.00031 0.00000 -0.00051 -0.00051 -1.10953 D84 3.05349 -0.00049 0.00000 -0.00079 -0.00079 3.05271 D85 1.01978 -0.00026 0.00000 -0.00042 -0.00042 1.01936 D86 0.96964 0.00013 0.00000 0.00021 0.00021 0.96985 D87 -1.15103 -0.00004 0.00000 -0.00007 -0.00007 -1.15110 D88 3.09844 0.00018 0.00000 0.00030 0.00030 3.09874 D89 1.03101 0.00012 0.00000 0.00019 0.00019 1.03120 D90 -1.06943 -0.00031 0.00000 -0.00051 -0.00051 -1.06994 D91 -3.13234 0.00028 0.00000 0.00045 0.00045 -3.13189 D92 1.05041 -0.00015 0.00000 -0.00025 -0.00025 1.05016 D93 -1.11161 0.00033 0.00000 0.00054 0.00054 -1.11107 D94 3.07113 -0.00010 0.00000 -0.00016 -0.00016 3.07097 Item Value Threshold Converged? Maximum Force 0.030747 0.000450 NO RMS Force 0.002287 0.000300 NO Maximum Displacement 0.056309 0.001800 NO RMS Displacement 0.005215 0.001200 NO Predicted change in Energy=-8.291915D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 7.044679 -5.458731 2.379644 2 6 0 6.908033 -6.008052 3.786492 3 8 0 6.887851 -6.517972 1.489378 4 7 0 5.473713 -2.134779 1.880205 5 6 0 3.801414 -3.851414 1.757774 6 6 0 4.740120 -4.773261 1.944859 7 7 0 6.052336 -4.414542 2.091467 8 6 0 6.443530 -3.073745 2.104842 9 1 0 8.002231 -4.982943 2.261081 10 1 0 7.664957 -6.764450 3.953634 11 1 0 7.043081 -5.210645 4.507445 12 1 0 5.933218 -6.458398 3.939280 13 1 0 7.151588 -6.243223 0.620599 14 6 0 4.245677 -2.481634 1.722904 15 8 0 7.583151 -2.791202 2.301611 16 7 0 3.309048 -1.542668 1.486553 17 1 0 4.518922 -5.821030 1.965965 18 8 0 2.485775 -4.193724 1.599818 19 1 0 3.570919 -0.585967 1.576649 20 6 0 1.958528 -1.875316 1.350356 21 6 0 1.572065 -3.206405 1.394495 22 6 0 0.255154 -3.565823 1.194324 23 6 0 0.999420 -0.894345 1.147593 24 6 0 -0.690567 -2.580176 0.965734 25 1 0 -0.009887 -4.605580 1.228516 26 6 0 -0.326292 -1.244821 0.956306 27 8 0 1.418762 0.398771 1.113247 28 1 0 -1.719061 -2.855053 0.821753 29 1 0 -1.056622 -0.471384 0.809833 30 6 0 1.533826 1.030909 -0.153746 31 6 0 0.561393 2.200783 -0.254428 32 1 0 1.370107 0.312532 -0.949269 33 1 0 2.552287 1.395423 -0.240916 34 7 0 0.710833 2.997606 -1.456826 35 1 0 0.701842 2.842464 0.607347 36 1 0 -0.458549 1.835072 -0.211120 37 1 0 0.580427 2.448456 -2.284501 38 1 0 1.620091 3.414267 -1.511897 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.516459 0.000000 3 O 1.392537 2.353117 0.000000 4 N 3.710261 4.549005 4.622220 0.000000 5 C 3.672732 4.291604 4.087623 2.399669 0.000000 6 C 2.443337 3.100995 2.804323 2.739329 1.328899 7 N 1.469055 2.478831 2.342011 2.361516 2.344166 8 C 2.474885 3.413776 3.526886 1.368453 2.775969 9 H 1.075796 2.138924 2.047848 3.827599 4.379560 10 H 2.137076 1.083056 2.595612 5.525805 5.313619 11 H 2.142215 1.083452 3.292708 4.338924 4.462802 12 H 2.160358 1.084630 2.629999 4.810886 4.012471 13 H 1.929014 3.183945 0.948589 4.613153 4.270548 14 C 4.138699 4.876696 4.829870 1.285739 1.440445 15 O 2.722454 3.606768 3.877110 2.249045 3.965015 16 N 5.485262 6.179164 6.128743 2.278449 2.376193 17 H 2.584925 3.009510 2.514893 3.808862 2.106549 18 O 4.794994 5.256395 4.979216 3.639457 1.368588 19 H 6.037851 6.739343 6.796936 2.472163 3.278579 20 C 6.306285 6.892885 6.772873 3.564349 2.732614 21 C 5.999416 6.484091 6.263630 4.075188 2.349043 22 C 7.147428 7.546166 7.266011 5.454510 3.602082 23 C 7.674420 8.247757 8.149578 4.700499 4.119192 24 C 8.373724 8.800326 8.556451 6.247638 4.735110 25 H 7.198602 7.507849 7.162687 6.049747 3.921084 26 C 8.608957 9.112287 8.951768 5.940174 4.947184 27 O 8.219795 8.850181 8.825743 4.842491 4.914927 28 H 9.274120 9.651831 9.377720 7.305828 5.687224 29 H 9.642044 10.146473 10.006881 6.823331 5.993639 30 C 8.882735 9.693015 9.399523 5.448049 5.712524 31 C 10.374945 11.135252 10.912452 6.890910 7.153725 32 H 8.751566 9.646028 9.113084 5.552913 5.529718 33 H 8.603973 9.487043 9.187647 5.049377 5.751902 34 N 11.240362 12.124337 11.721002 7.756428 8.172785 35 H 10.596342 11.267449 11.254441 7.011695 7.465844 36 H 10.780077 11.478764 11.253206 7.438084 7.372920 37 H 11.227841 12.182285 11.594076 7.892722 8.148810 38 H 11.104068 12.033925 11.636422 7.559673 8.260692 6 7 8 9 10 6 C 0.000000 7 N 1.368240 0.000000 8 C 2.411546 1.396765 0.000000 9 H 3.284103 2.038122 2.469615 0.000000 10 H 4.068745 3.404450 4.304791 2.480374 0.000000 11 H 3.473007 2.729891 3.270826 2.453155 1.762881 12 H 2.870694 2.757889 3.883486 3.045347 1.758635 13 H 3.119236 2.591501 3.570702 2.236757 3.412382 14 C 2.354844 2.671327 2.308037 4.545095 5.916938 15 O 3.484057 2.241158 1.190497 2.231815 4.303786 16 N 3.562968 4.017364 3.542804 5.870380 7.233771 17 H 1.071071 2.084542 3.357228 3.594847 3.839063 18 O 2.353080 3.607053 4.144060 5.611722 6.242836 19 H 4.363031 4.591346 3.836655 6.279998 7.783628 20 C 4.060637 4.874031 4.703268 6.856611 7.952611 21 C 3.576942 4.692354 4.924771 6.727117 7.505479 22 C 4.704905 5.927268 6.274328 7.947541 8.529372 23 C 5.447426 6.230140 5.941754 8.185099 9.314579 24 C 5.938069 7.078058 7.241307 9.111309 9.810733 25 H 4.806645 6.126314 6.690372 8.087190 8.425570 26 C 6.252652 7.212670 7.105954 9.221729 10.164169 27 O 6.202653 6.752400 6.187885 8.580352 9.919399 28 H 6.830952 8.027377 8.265715 10.055004 10.637287 29 H 7.307301 8.229724 8.043731 10.223654 11.205004 30 C 6.955059 7.423668 6.786353 9.156313 10.734475 31 C 8.422346 8.911577 8.245383 10.644237 12.187855 32 H 6.752648 7.315366 6.821591 9.073780 10.665237 33 H 6.900499 7.172590 6.373211 8.754738 10.503199 34 N 9.391112 9.801121 9.078028 11.431381 13.150310 35 H 8.723296 9.137534 8.379200 10.829013 12.327831 36 H 8.680119 9.314033 8.780596 11.143694 12.541464 37 H 9.345786 9.807733 9.172623 11.444264 13.190244 38 H 9.419095 9.691196 8.856673 11.201795 13.039123 11 12 13 14 15 11 H 0.000000 12 H 1.763943 0.000000 13 H 4.023128 3.541804 0.000000 14 C 4.798608 4.855386 4.879441 0.000000 15 O 3.318295 4.341954 3.863741 3.401393 0.000000 16 N 6.043414 6.088230 6.132716 1.347142 4.526712 17 H 3.633602 2.510068 2.986501 3.359361 4.322269 18 O 5.500677 4.742013 5.189328 2.458385 5.333181 19 H 6.483296 6.756325 6.763118 2.017484 4.635369 20 C 6.851591 6.595856 6.824883 2.395300 5.777553 21 C 6.606016 6.005917 6.399395 2.789506 6.093309 22 C 7.730340 6.938457 7.420137 4.168829 7.451555 23 C 8.151373 7.943208 8.169295 3.659050 6.948046 24 C 8.903504 8.231470 8.662356 4.994949 8.383526 25 H 7.801400 6.789821 7.371442 4.781777 7.880212 26 C 9.090984 8.675308 9.000855 4.797945 8.170705 27 O 8.638234 8.682599 8.787722 4.081649 7.041863 28 H 9.793277 9.014457 9.497819 6.043973 9.419406 29 H 10.086531 9.720886 10.036166 5.743620 9.069324 30 C 9.541257 9.601938 9.223440 4.818081 7.565160 31 C 10.936954 11.019306 10.746979 6.277644 8.986564 32 H 9.615813 9.516585 8.880762 4.818379 7.668332 33 H 9.292701 9.517733 8.957940 4.664304 7.021529 34 N 11.960153 12.075068 11.453904 7.254507 9.739862 35 H 10.966979 11.179226 11.142221 6.492245 9.053239 36 H 11.321724 11.263310 11.129456 6.671142 9.611721 37 H 12.106124 12.112797 11.276747 7.334789 9.875454 38 H 11.833444 12.074266 11.331906 7.219369 9.413224 16 17 18 19 20 16 N 0.000000 17 H 4.471914 0.000000 18 O 2.778257 2.629804 0.000000 19 H 0.995977 5.334431 3.767491 0.000000 20 C 1.397537 4.743759 2.390656 2.076881 0.000000 21 C 2.406991 3.980805 1.360818 3.300801 1.386758 22 C 3.674891 4.884783 2.352522 4.474372 2.404920 23 C 2.422725 6.109734 3.646870 2.625222 1.386833 24 C 4.164684 6.216299 3.618667 4.744507 2.768116 25 H 4.523644 4.746711 2.556526 5.394503 3.368063 26 C 3.685861 6.740712 4.125271 4.000895 2.402748 27 O 2.735273 7.001717 4.739861 2.411686 2.349264 28 H 5.238912 7.001334 4.480857 5.805386 3.842391 29 H 4.545841 7.812941 5.198892 4.692043 3.369617 30 C 3.530621 7.768721 5.592673 3.123828 3.299824 31 C 4.959238 9.216380 6.930455 4.491777 4.598032 32 H 3.624154 7.485600 5.296123 3.468593 3.228188 33 H 3.491305 7.798408 5.884836 2.875250 3.685436 34 N 6.002356 10.197322 8.013035 5.497641 5.760416 35 H 5.176862 9.564103 7.326347 4.574416 4.938499 36 H 5.337228 9.387801 6.949455 5.029330 4.695471 37 H 6.131499 10.097653 7.926970 5.749717 5.814323 38 H 6.034441 10.285400 8.265211 5.417261 6.023846 21 22 23 24 25 21 C 0.000000 22 C 1.379675 0.000000 23 C 2.394682 2.773609 0.000000 24 C 2.386525 1.384969 2.393983 0.000000 25 H 2.118447 1.073551 3.846884 2.152822 0.000000 26 C 2.764702 2.404533 1.384534 1.384182 3.386578 27 O 3.619377 4.132621 1.359844 3.653102 5.205560 28 H 3.359017 2.131086 3.367594 1.074285 2.480136 29 H 3.838250 3.382919 2.126096 2.145998 4.285152 30 C 4.511467 4.958047 2.384465 4.386467 6.005307 31 C 5.742655 5.953688 3.425981 5.090557 6.989425 32 H 4.232840 4.569436 2.447610 4.035019 5.552924 33 H 4.981187 5.652495 3.095544 5.270436 6.688498 34 N 6.881969 7.093295 4.691861 6.240543 8.095613 35 H 6.161631 6.450597 3.787368 5.610015 7.507714 36 H 5.667264 5.626216 3.379570 4.575285 6.614820 37 H 6.818783 6.955542 4.809277 6.120996 7.902479 38 H 7.230679 7.609753 5.101202 6.885575 8.630449 26 27 28 29 30 26 C 0.000000 27 O 2.402340 0.000000 28 H 2.133251 4.529710 0.000000 29 H 1.073798 2.641354 2.474035 0.000000 30 C 3.141847 1.420602 5.160773 3.145757 0.000000 31 C 3.758463 2.419269 5.649789 3.300167 1.524588 32 H 2.989036 2.064892 4.765824 3.098060 1.084309 33 H 4.085394 2.027795 6.118842 4.196816 1.085233 34 N 4.989692 3.722954 6.734236 4.505056 2.498646 35 H 4.229034 2.596449 6.194226 3.756964 2.133821 36 H 3.296379 2.709466 4.965178 2.592253 2.149309 37 H 4.996525 4.055701 6.562291 4.558541 2.731031 38 H 5.620279 4.003141 7.476646 5.258660 2.744524 31 32 33 34 35 31 C 0.000000 32 H 2.168481 0.000000 33 H 2.147660 1.752703 0.000000 34 N 1.450179 2.811028 2.726972 0.000000 35 H 1.083576 3.044698 2.497524 2.070014 0.000000 36 H 1.084391 2.491380 3.042912 2.066573 1.741044 37 H 2.045214 2.639812 3.028754 1.001808 2.921090 38 H 2.043187 3.162246 2.561271 1.001693 2.379356 36 37 38 36 H 0.000000 37 H 2.398879 0.000000 38 H 2.916612 1.615738 0.000000 Stoichiometry C14H16N4O4 Framework group C1[X(C14H16N4O4)] Deg. of freedom 108 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.859366 -0.393433 0.276935 2 6 0 5.513572 0.258255 -0.925963 3 8 0 5.212927 0.340327 1.406426 4 7 0 1.419175 -1.636650 -0.343982 5 6 0 1.366916 0.725311 0.076521 6 6 0 2.683666 0.718222 0.255660 7 7 0 3.396359 -0.445340 0.154299 8 6 0 2.779168 -1.649375 -0.192581 9 1 0 5.175483 -1.418519 0.358218 10 1 0 6.588470 0.263599 -0.793391 11 1 0 5.273039 -0.299916 -1.822878 12 1 0 5.177854 1.282273 -1.048854 13 1 0 4.976442 -0.145130 2.186316 14 6 0 0.754146 -0.542513 -0.226824 15 8 0 3.436350 -2.631226 -0.338746 16 7 0 -0.585985 -0.554854 -0.363534 17 1 0 3.233272 1.602909 0.505571 18 8 0 0.637829 1.878552 0.183750 19 1 0 -1.016404 -1.391698 -0.689727 20 6 0 -1.339804 0.619222 -0.283466 21 6 0 -0.710114 1.820310 0.006321 22 6 0 -1.440202 2.981052 0.158486 23 6 0 -2.714359 0.597988 -0.466368 24 6 0 -2.815609 2.943856 0.000333 25 1 0 -0.922819 3.893016 0.389023 26 6 0 -3.454092 1.759909 -0.326117 27 8 0 -3.293262 -0.599014 -0.751379 28 1 0 -3.386312 3.847887 0.105757 29 1 0 -4.516226 1.726424 -0.480363 30 6 0 -3.979474 -1.275279 0.292598 31 6 0 -5.461217 -1.405021 -0.042024 32 1 0 -3.831794 -0.760619 1.235489 33 1 0 -3.538414 -2.262844 0.381548 34 7 0 -6.215577 -2.211635 0.897836 35 1 0 -5.555949 -1.841858 -1.029108 36 1 0 -5.914465 -0.421015 -0.088946 37 1 0 -6.166175 -1.841711 1.827532 38 1 0 -5.876342 -3.153587 0.929987 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6027869 0.1336789 0.1141340 Standard basis: 6-31G(d) (6D, 7F) There are 362 symmetry adapted cartesian basis functions of A symmetry. There are 362 symmetry adapted basis functions of A symmetry. 362 basis functions, 680 primitive gaussians, 362 cartesian basis functions 80 alpha electrons 80 beta electrons nuclear repulsion energy 1793.3393301965 Hartrees. NAtoms= 38 NActive= 38 NUniq= 38 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 362 RedAO= T EigKep= 2.99D-04 NBF= 362 NBsUse= 362 1.00D-06 EigRej= -1.00D+00 NBFU= 362 Initial guess from the checkpoint file: "gau.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000214 0.000001 0.000244 Ang= -0.04 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1056.70357258 A.U. after 12 cycles NFock= 12 Conv=0.45D-08 -V/T= 2.0013 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000938760 -0.000296097 -0.000793263 2 6 0.000130673 0.000872532 0.000389795 3 8 -0.000884007 -0.000144698 0.000270218 4 7 -0.003109854 0.001241486 0.000201061 5 6 0.000011731 -0.000086267 0.000186567 6 6 0.000267053 -0.000466855 -0.000982623 7 7 -0.001981060 -0.002330322 0.002100185 8 6 -0.012218394 -0.003086989 -0.001875562 9 1 -0.000133003 0.000038742 -0.000481743 10 1 -0.000142911 -0.000198168 -0.000032627 11 1 -0.000113246 0.000008176 0.000007449 12 1 0.000154994 -0.000377148 -0.000210217 13 1 0.000114111 -0.000071037 0.000052921 14 6 0.000905413 0.000254482 -0.002300004 15 8 0.016752784 0.004543869 0.002801335 16 7 -0.000736985 0.000304404 0.003369479 17 1 -0.000067437 -0.000028793 -0.000182231 18 8 -0.000382587 0.000012531 -0.000042864 19 1 0.000119939 -0.000014532 -0.000712913 20 6 -0.000122703 0.000077728 0.000887502 21 6 0.000482861 -0.000218131 -0.001768904 22 6 -0.000137957 0.000067429 0.000494342 23 6 0.000712661 -0.000351140 -0.005910640 24 6 -0.000571463 0.000136900 0.003438194 25 1 0.000086627 -0.000037650 -0.000464934 26 6 0.000019626 0.000082503 0.000315291 27 8 -0.000240766 -0.000622114 0.001573200 28 1 0.000059762 0.000003403 -0.000464546 29 1 -0.000010686 -0.000045544 -0.000202872 30 6 0.001161534 0.001431291 -0.000119545 31 6 -0.000288438 0.000262099 -0.000330473 32 1 -0.000813714 -0.000264943 0.000390411 33 1 0.000048172 -0.000211188 0.000132459 34 7 0.000640901 -0.000674503 -0.000312290 35 1 -0.000139592 -0.000015194 0.000046678 36 1 0.000097777 -0.000206143 0.000315348 37 1 -0.000464780 0.000114731 0.000020198 38 1 -0.000145794 0.000295151 0.000195620 ------------------------------------------------------------------- Cartesian Forces: Max 0.016752784 RMS 0.002260464 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017578261 RMS 0.001337371 Search for a local minimum. Step number 48 out of a maximum of 211 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 24 25 26 27 28 29 38 39 40 41 42 43 44 45 46 47 48 31 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 -1 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -1 0 1 1 1 1 ITU= 0 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00661269 RMS(Int)= 0.00000692 Iteration 2 RMS(Cart)= 0.00001431 RMS(Int)= 0.00000077 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000077 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86569 0.00003 0.00000 0.00009 0.00009 2.86578 R2 2.63151 0.00004 0.00000 0.00013 0.00013 2.63164 R3 2.77611 0.00001 0.00000 0.00002 0.00002 2.77613 R4 2.03296 -0.00005 0.00000 -0.00014 -0.00014 2.03282 R5 2.04668 0.00003 0.00000 0.00010 0.00010 2.04677 R6 2.04743 -0.00000 0.00000 -0.00001 -0.00001 2.04742 R7 2.04965 -0.00001 0.00000 -0.00004 -0.00004 2.04962 R8 1.79257 -0.00004 0.00000 -0.00011 -0.00011 1.79247 R9 2.58600 0.00294 0.00000 0.00838 0.00838 2.59438 R10 2.42969 -0.00031 0.00000 -0.00088 -0.00089 2.42881 R11 2.51125 0.00027 0.00000 0.00078 0.00078 2.51203 R12 2.72205 0.00039 0.00000 0.00112 0.00112 2.72317 R13 2.58626 0.00028 0.00000 0.00080 0.00080 2.58705 R14 2.58560 0.00017 0.00000 0.00048 0.00048 2.58608 R15 2.02403 0.00004 0.00000 0.00011 0.00011 2.02414 R16 2.63950 0.00320 0.00000 0.00911 0.00911 2.64861 R17 2.24971 0.01758 0.00000 0.05000 0.05000 2.29971 R18 2.54573 0.00023 0.00000 0.00066 0.00066 2.54639 R19 1.88212 -0.00005 0.00000 -0.00013 -0.00013 1.88199 R20 2.64096 -0.00005 0.00000 -0.00016 -0.00016 2.64081 R21 2.57157 -0.00014 0.00000 -0.00040 -0.00040 2.57117 R22 2.62059 0.00001 0.00000 0.00002 0.00002 2.62061 R23 2.62073 0.00004 0.00000 0.00012 0.00012 2.62085 R24 2.60721 0.00005 0.00000 0.00013 0.00013 2.60734 R25 2.61721 -0.00003 0.00000 -0.00007 -0.00007 2.61714 R26 2.02872 0.00000 0.00000 0.00000 0.00000 2.02872 R27 2.61639 -0.00001 0.00000 -0.00002 -0.00002 2.61637 R28 2.56973 0.00001 0.00000 0.00003 0.00003 2.56976 R29 2.61572 0.00000 0.00000 0.00001 0.00001 2.61574 R30 2.03010 0.00000 0.00000 0.00001 0.00001 2.03012 R31 2.02918 0.00000 0.00000 0.00001 0.00001 2.02919 R32 2.68455 0.00003 0.00000 0.00009 0.00009 2.68464 R33 2.88105 0.00002 0.00000 0.00007 0.00007 2.88112 R34 2.04905 0.00001 0.00000 0.00003 0.00003 2.04908 R35 2.05079 -0.00004 0.00000 -0.00010 -0.00010 2.05069 R36 2.74044 -0.00006 0.00000 -0.00018 -0.00018 2.74026 R37 2.04766 0.00001 0.00000 0.00003 0.00003 2.04769 R38 2.04920 -0.00001 0.00000 -0.00003 -0.00003 2.04917 R39 1.89314 -0.00002 0.00000 -0.00005 -0.00005 1.89309 R40 1.89293 -0.00002 0.00000 -0.00006 -0.00006 1.89287 A1 1.88327 -0.00013 0.00000 -0.00036 -0.00036 1.88291 A2 1.95907 -0.00014 0.00000 -0.00041 -0.00041 1.95866 A3 1.92054 0.00017 0.00000 0.00048 0.00048 1.92102 A4 1.91684 -0.00006 0.00000 -0.00017 -0.00017 1.91667 A5 1.94571 0.00020 0.00000 0.00056 0.00056 1.94628 A6 1.83929 -0.00003 0.00000 -0.00008 -0.00008 1.83920 A7 1.91047 0.00004 0.00000 0.00010 0.00010 1.91057 A8 1.91717 0.00013 0.00000 0.00037 0.00037 1.91754 A9 1.94129 -0.00017 0.00000 -0.00050 -0.00050 1.94079 A10 1.90097 0.00006 0.00000 0.00018 0.00018 1.90115 A11 1.89273 -0.00017 0.00000 -0.00049 -0.00049 1.89224 A12 1.90062 0.00012 0.00000 0.00034 0.00034 1.90096 A13 1.91123 0.00004 0.00000 0.00011 0.00011 1.91134 A14 2.10816 0.00052 0.00000 0.00148 0.00149 2.10964 A15 2.03220 0.00036 0.00000 0.00103 0.00102 2.03323 A16 2.11975 -0.00022 0.00000 -0.00063 -0.00063 2.11912 A17 2.13122 -0.00014 0.00000 -0.00039 -0.00039 2.13083 A18 2.10676 0.00027 0.00000 0.00076 0.00076 2.10752 A19 2.13589 -0.00023 0.00000 -0.00064 -0.00064 2.13525 A20 2.04028 -0.00004 0.00000 -0.00012 -0.00012 2.04016 A21 2.07431 -0.00038 0.00000 -0.00107 -0.00107 2.07324 A22 2.08431 0.00023 0.00000 0.00065 0.00065 2.08496 A23 2.11917 0.00019 0.00000 0.00053 0.00054 2.11971 A24 2.04722 -0.00154 0.00000 -0.00438 -0.00437 2.04284 A25 2.14444 0.00033 0.00000 0.00095 0.00095 2.14539 A26 2.09152 0.00120 0.00000 0.00343 0.00343 2.09494 A27 2.15095 0.00020 0.00000 0.00058 0.00058 2.15153 A28 2.09151 -0.00008 0.00000 -0.00022 -0.00022 2.09129 A29 2.04050 -0.00012 0.00000 -0.00033 -0.00033 2.04017 A30 2.06104 0.00001 0.00000 0.00003 0.00003 2.06107 A31 2.12125 0.00010 0.00000 0.00028 0.00027 2.12152 A32 2.08465 -0.00003 0.00000 -0.00009 -0.00009 2.08456 A33 2.07306 0.00009 0.00000 0.00027 0.00027 2.07332 A34 2.08826 0.00003 0.00000 0.00009 0.00009 2.08834 A35 2.11087 -0.00002 0.00000 -0.00005 -0.00005 2.11082 A36 2.08389 -0.00001 0.00000 -0.00002 -0.00002 2.08387 A37 2.11075 0.00005 0.00000 0.00014 0.00014 2.11089 A38 2.06437 -0.00003 0.00000 -0.00008 -0.00008 2.06429 A39 2.10765 0.00000 0.00000 0.00001 0.00001 2.10766 A40 2.08327 0.00001 0.00000 0.00003 0.00003 2.08330 A41 2.07526 -0.00002 0.00000 -0.00004 -0.00004 2.07522 A42 2.12462 0.00000 0.00000 0.00001 0.00001 2.12463 A43 2.09826 0.00003 0.00000 0.00007 0.00007 2.09833 A44 2.05224 -0.00004 0.00000 -0.00012 -0.00012 2.05212 A45 2.13235 0.00006 0.00000 0.00017 0.00017 2.13251 A46 2.10365 0.00002 0.00000 0.00004 0.00004 2.10369 A47 2.08721 0.00003 0.00000 0.00010 0.00010 2.08731 A48 2.09195 -0.00003 0.00000 -0.00008 -0.00008 2.09187 A49 2.08892 -0.00000 0.00000 -0.00001 -0.00001 2.08892 A50 2.08032 0.00006 0.00000 0.00016 0.00016 2.08048 A51 2.11392 -0.00006 0.00000 -0.00016 -0.00016 2.11376 A52 2.06082 0.00007 0.00000 0.00021 0.00021 2.06103 A53 1.92696 -0.00012 0.00000 -0.00035 -0.00035 1.92661 A54 1.92549 -0.00039 0.00000 -0.00112 -0.00112 1.92436 A55 1.87247 0.00018 0.00000 0.00050 0.00050 1.87297 A56 1.94295 -0.00032 0.00000 -0.00090 -0.00090 1.94205 A57 1.91298 0.00044 0.00000 0.00124 0.00124 1.91423 A58 1.88105 0.00026 0.00000 0.00073 0.00073 1.88178 A59 1.99397 0.00008 0.00000 0.00023 0.00023 1.99419 A60 1.89570 0.00004 0.00000 0.00013 0.00013 1.89582 A61 1.91612 -0.00028 0.00000 -0.00079 -0.00079 1.91533 A62 1.89724 0.00006 0.00000 0.00017 0.00017 1.89741 A63 1.89162 0.00015 0.00000 0.00042 0.00042 1.89204 A64 1.86488 -0.00006 0.00000 -0.00017 -0.00017 1.86471 A65 1.95025 0.00012 0.00000 0.00034 0.00034 1.95058 A66 1.94731 0.00009 0.00000 0.00026 0.00026 1.94757 A67 1.87627 0.00020 0.00000 0.00057 0.00057 1.87684 D1 1.03727 0.00008 0.00000 0.00023 0.00023 1.03750 D2 3.12372 0.00026 0.00000 0.00074 0.00074 3.12446 D3 -1.05396 0.00038 0.00000 0.00109 0.00109 -1.05288 D4 -3.13148 -0.00017 0.00000 -0.00048 -0.00048 -3.13196 D5 -1.04503 0.00001 0.00000 0.00002 0.00003 -1.04500 D6 1.06047 0.00013 0.00000 0.00038 0.00038 1.06084 D7 -1.08913 -0.00018 0.00000 -0.00053 -0.00053 -1.08966 D8 0.99732 -0.00001 0.00000 -0.00002 -0.00002 0.99730 D9 3.10282 0.00012 0.00000 0.00033 0.00033 3.10315 D10 -2.93017 -0.00010 0.00000 -0.00030 -0.00030 -2.93047 D11 1.21248 0.00019 0.00000 0.00054 0.00054 1.21302 D12 -0.81941 0.00015 0.00000 0.00041 0.00041 -0.81900 D13 -1.23824 -0.00054 0.00000 -0.00154 -0.00154 -1.23978 D14 1.79355 -0.00012 0.00000 -0.00035 -0.00035 1.79319 D15 0.85679 -0.00084 0.00000 -0.00238 -0.00238 0.85441 D16 -2.39461 -0.00042 0.00000 -0.00119 -0.00119 -2.39580 D17 2.95457 -0.00065 0.00000 -0.00185 -0.00185 2.95272 D18 -0.29682 -0.00023 0.00000 -0.00066 -0.00066 -0.29749 D19 0.05172 -0.00011 0.00000 -0.00032 -0.00032 0.05141 D20 -3.09473 -0.00016 0.00000 -0.00044 -0.00044 -3.09517 D21 -0.00919 0.00011 0.00000 0.00033 0.00033 -0.00886 D22 -3.12748 -0.00042 0.00000 -0.00120 -0.00120 -3.12867 D23 -0.00198 0.00022 0.00000 0.00062 0.00062 -0.00135 D24 -3.11836 0.00015 0.00000 0.00042 0.00042 -3.11794 D25 3.13333 0.00044 0.00000 0.00125 0.00125 3.13458 D26 0.01695 0.00037 0.00000 0.00104 0.00104 0.01799 D27 -0.01716 -0.00021 0.00000 -0.00060 -0.00060 -0.01777 D28 3.10175 0.00031 0.00000 0.00088 0.00088 3.10263 D29 3.13076 -0.00043 0.00000 -0.00124 -0.00124 3.12953 D30 -0.03350 0.00009 0.00000 0.00025 0.00025 -0.03326 D31 -3.12710 -0.00031 0.00000 -0.00088 -0.00088 -3.12799 D32 0.00784 -0.00008 0.00000 -0.00021 -0.00021 0.00763 D33 3.07578 0.00026 0.00000 0.00075 0.00075 3.07653 D34 0.04628 -0.00016 0.00000 -0.00047 -0.00047 0.04581 D35 -0.08969 0.00033 0.00000 0.00094 0.00094 -0.08875 D36 -3.11919 -0.00010 0.00000 -0.00028 -0.00028 -3.11947 D37 -3.09971 -0.00025 0.00000 -0.00071 -0.00071 -3.10042 D38 0.04659 -0.00020 0.00000 -0.00058 -0.00058 0.04601 D39 -0.07083 0.00014 0.00000 0.00041 0.00041 -0.07042 D40 3.07547 0.00019 0.00000 0.00053 0.00053 3.07601 D41 -0.15954 0.00069 0.00000 0.00195 0.00195 -0.15759 D42 -3.10730 0.00024 0.00000 0.00067 0.00067 -3.10663 D43 3.00391 0.00018 0.00000 0.00051 0.00051 3.00442 D44 0.05615 -0.00027 0.00000 -0.00077 -0.00077 0.05538 D45 -0.05461 0.00045 0.00000 0.00128 0.00128 -0.05333 D46 3.10714 0.00014 0.00000 0.00040 0.00040 3.10753 D47 -2.99980 -0.00001 0.00000 -0.00003 -0.00003 -2.99984 D48 0.16194 -0.00032 0.00000 -0.00091 -0.00091 0.16102 D49 -0.00458 0.00026 0.00000 0.00073 0.00073 -0.00385 D50 3.10634 0.00112 0.00000 0.00318 0.00318 3.10952 D51 0.02687 -0.00044 0.00000 -0.00125 -0.00125 0.02562 D52 -3.08328 -0.00132 0.00000 -0.00377 -0.00377 -3.08705 D53 -3.13456 -0.00014 0.00000 -0.00039 -0.00039 -3.13494 D54 0.03847 -0.00102 0.00000 -0.00290 -0.00290 0.03557 D55 3.09224 0.00153 0.00000 0.00435 0.00435 3.09659 D56 -0.02217 -0.00026 0.00000 -0.00074 -0.00074 -0.02292 D57 -0.02925 0.00122 0.00000 0.00347 0.00347 -0.02578 D58 3.13952 -0.00057 0.00000 -0.00162 -0.00162 3.13790 D59 -3.12689 -0.00089 0.00000 -0.00252 -0.00252 -3.12941 D60 0.02359 -0.00064 0.00000 -0.00182 -0.00182 0.02177 D61 -0.01591 -0.00003 0.00000 -0.00007 -0.00007 -0.01598 D62 3.13456 0.00022 0.00000 0.00063 0.00063 3.13519 D63 -0.01609 0.00088 0.00000 0.00251 0.00251 -0.01359 D64 -3.12817 0.00004 0.00000 0.00011 0.00011 -3.12806 D65 3.11636 0.00063 0.00000 0.00178 0.00178 3.11814 D66 0.00428 -0.00021 0.00000 -0.00061 -0.00061 0.00367 D67 -0.00215 -0.00038 0.00000 -0.00108 -0.00108 -0.00323 D68 3.13180 -0.00069 0.00000 -0.00198 -0.00198 3.12982 D69 3.11098 0.00149 0.00000 0.00425 0.00425 3.11523 D70 -0.03825 0.00118 0.00000 0.00335 0.00335 -0.03490 D71 1.79150 0.00169 0.00000 0.00482 0.00482 1.79631 D72 -1.32235 -0.00013 0.00000 -0.00038 -0.00038 -1.32273 D73 0.02507 -0.00068 0.00000 -0.00194 -0.00194 0.02313 D74 -3.10873 -0.00036 0.00000 -0.00102 -0.00102 -3.10975 D75 3.13707 0.00016 0.00000 0.00046 0.00046 3.13753 D76 0.00327 0.00049 0.00000 0.00138 0.00138 0.00465 D77 2.03543 -0.00029 0.00000 -0.00083 -0.00083 2.03460 D78 -0.11953 0.00047 0.00000 0.00133 0.00133 -0.11820 D79 -2.16405 0.00027 0.00000 0.00078 0.00078 -2.16327 D80 3.02885 0.00054 0.00000 0.00155 0.00155 3.03039 D81 0.90790 0.00038 0.00000 0.00109 0.00109 0.90898 D82 -1.12545 0.00058 0.00000 0.00166 0.00166 -1.12379 D83 -1.10953 -0.00027 0.00000 -0.00076 -0.00076 -1.11029 D84 3.05271 -0.00043 0.00000 -0.00122 -0.00122 3.05148 D85 1.01936 -0.00023 0.00000 -0.00065 -0.00065 1.01871 D86 0.96985 0.00013 0.00000 0.00038 0.00038 0.97023 D87 -1.15110 -0.00003 0.00000 -0.00008 -0.00008 -1.15118 D88 3.09874 0.00017 0.00000 0.00049 0.00049 3.09924 D89 1.03120 0.00011 0.00000 0.00032 0.00032 1.03152 D90 -1.06994 -0.00029 0.00000 -0.00082 -0.00082 -1.07076 D91 -3.13189 0.00027 0.00000 0.00076 0.00076 -3.13113 D92 1.05016 -0.00013 0.00000 -0.00038 -0.00038 1.04978 D93 -1.11107 0.00031 0.00000 0.00087 0.00087 -1.11020 D94 3.07097 -0.00009 0.00000 -0.00027 -0.00027 3.07071 Item Value Threshold Converged? Maximum Force 0.017578 0.000450 NO RMS Force 0.001337 0.000300 NO Maximum Displacement 0.058920 0.001800 NO RMS Displacement 0.006609 0.001200 NO Predicted change in Energy=-1.107142D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 7.044106 -5.463713 2.382305 2 6 0 6.904576 -6.012180 3.789252 3 8 0 6.884083 -6.523004 1.492564 4 7 0 5.475238 -2.132646 1.879576 5 6 0 3.804043 -3.850941 1.755583 6 6 0 4.742073 -4.773721 1.944376 7 7 0 6.054781 -4.416848 2.093405 8 6 0 6.450027 -3.072218 2.107191 9 1 0 8.002921 -4.990574 2.264005 10 1 0 7.658871 -6.771072 3.957300 11 1 0 7.041143 -5.215173 4.510354 12 1 0 5.928355 -6.459896 3.940655 13 1 0 7.149035 -6.249760 0.623740 14 6 0 4.248214 -2.480515 1.720449 15 8 0 7.614330 -2.781678 2.309595 16 7 0 3.310929 -1.541898 1.483328 17 1 0 4.519410 -5.821245 1.965188 18 8 0 2.488047 -4.193188 1.596812 19 1 0 3.572320 -0.585073 1.572719 20 6 0 1.960753 -1.875043 1.345790 21 6 0 1.574483 -3.206167 1.390809 22 6 0 0.257066 -3.565698 1.193725 23 6 0 1.001508 -0.894365 1.141833 24 6 0 -0.689283 -2.580169 0.967473 25 1 0 -0.007871 -4.605442 1.229110 26 6 0 -0.324713 -1.244919 0.954343 27 8 0 1.420519 0.398905 1.108606 28 1 0 -1.718133 -2.855046 0.826007 29 1 0 -1.055444 -0.471699 0.808705 30 6 0 1.531770 1.033660 -0.157472 31 6 0 0.557832 2.202772 -0.252865 32 1 0 1.364343 0.316266 -0.953135 33 1 0 2.549967 1.398002 -0.247705 34 7 0 0.701509 3.001351 -1.454687 35 1 0 0.700676 2.843370 0.609341 36 1 0 -0.461282 1.835264 -0.205783 37 1 0 0.568050 2.453554 -2.282738 38 1 0 1.609748 3.419749 -1.512757 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.516504 0.000000 3 O 1.392604 2.352900 0.000000 4 N 3.716192 4.554191 4.627079 0.000000 5 C 3.673122 4.291861 4.086044 2.400168 0.000000 6 C 2.442791 3.100608 2.802202 2.741716 1.329311 7 N 1.469065 2.478535 2.341932 2.366257 2.345250 8 C 2.479488 3.417502 3.531868 1.372887 2.780517 9 H 1.075724 2.139257 2.048234 3.834673 4.380392 10 H 2.137226 1.083106 2.595527 5.531744 5.313608 11 H 2.142515 1.083447 3.292741 4.344540 4.464158 12 H 2.160031 1.084611 2.628793 4.814401 4.011719 13 H 1.929101 3.183814 0.948533 4.618370 4.269002 14 C 4.141803 4.879433 4.831300 1.285271 1.441038 15 O 2.742946 3.623434 3.898502 2.276373 3.996066 16 N 5.488661 6.181829 6.130166 2.278207 2.376755 17 H 2.583777 3.008768 2.511477 3.811390 2.106605 18 O 4.794674 5.255593 4.976348 3.639931 1.369009 19 H 6.042338 6.743177 6.799501 2.471890 3.279180 20 C 6.308200 6.894041 6.772316 3.564112 2.733097 21 C 5.999696 6.483528 6.261279 4.075197 2.349410 22 C 7.146964 7.543966 7.263079 5.454663 3.602512 23 C 7.676634 8.249065 8.149189 4.700199 4.119737 24 C 8.373880 8.798172 8.554387 6.247682 4.735605 25 H 7.197004 7.504343 7.158595 6.049985 3.921369 26 C 8.610272 9.111866 8.950676 5.939995 4.947722 27 O 8.222975 8.852274 8.826708 4.841889 4.915379 28 H 9.273836 9.648804 9.375305 7.305919 5.687736 29 H 9.643605 10.146059 10.006101 6.823146 5.994202 30 C 8.891129 9.699873 9.406011 5.452155 5.716846 31 C 10.382237 11.140256 10.918202 6.893768 7.156758 32 H 8.763163 9.655757 9.122751 5.560655 5.536687 33 H 8.613790 9.495812 9.195403 5.054504 5.756499 34 N 11.252037 12.133453 11.731319 7.762971 8.178353 35 H 10.601421 11.270358 11.258044 7.012180 7.467165 36 H 10.784438 11.480355 11.256083 7.438770 7.373797 37 H 11.242111 12.193822 11.607057 7.901809 8.156369 38 H 11.118437 12.046070 11.649417 7.568291 8.268005 6 7 8 9 10 6 C 0.000000 7 N 1.368493 0.000000 8 C 2.416346 1.401584 0.000000 9 H 3.283644 2.038017 2.473086 0.000000 10 H 4.068045 3.404348 4.308797 2.481087 0.000000 11 H 3.473448 2.729812 3.273663 2.453884 1.763031 12 H 2.869770 2.757239 3.887171 3.045306 1.758350 13 H 3.117088 2.591693 3.575753 2.237217 3.412377 14 C 2.356445 2.674354 2.312501 4.549030 5.919879 15 O 3.514468 2.269958 1.216956 2.243279 4.316501 16 N 3.564466 4.020728 3.547537 5.875169 7.236671 17 H 1.071129 2.084739 3.362231 3.593627 3.837564 18 O 2.353391 3.608077 4.149018 5.612023 6.241379 19 H 4.364770 4.595239 3.840930 6.286217 7.787985 20 C 4.061573 4.876553 4.708136 6.859843 7.953593 21 C 3.577330 4.693875 4.929714 6.728402 7.504346 22 C 4.705112 5.928523 6.279388 7.948209 8.526341 23 C 5.448422 6.232893 5.946539 8.188894 9.315741 24 C 5.938487 7.079796 7.246435 9.112928 9.807875 25 H 4.806443 6.126853 6.695241 8.086540 8.420921 26 C 6.253393 7.215022 7.110920 9.224674 10.163352 27 O 6.203812 6.755567 6.192077 8.585420 9.921727 28 H 6.831275 8.028930 8.270879 10.056202 10.633365 29 H 7.308101 8.232251 8.048656 10.227028 11.204242 30 C 6.960566 7.431831 6.795306 9.166828 10.741814 31 C 8.426577 8.918565 8.253081 10.654023 12.193446 32 H 6.761109 7.326936 6.834589 9.087533 10.675384 33 H 6.906571 7.181713 6.382701 8.766829 10.512695 34 N 9.398486 9.812041 9.089592 11.445966 13.160348 35 H 8.725553 9.142190 8.384079 10.836575 12.331375 36 H 8.681979 9.318490 8.786320 11.150544 12.543411 37 H 9.355452 9.821267 9.187127 11.461467 13.202710 38 H 9.428477 9.704379 8.870060 11.219185 13.052443 11 12 13 14 15 11 H 0.000000 12 H 1.764140 0.000000 13 H 4.023403 3.540641 0.000000 14 C 4.802330 4.856714 4.881059 0.000000 15 O 3.330733 4.362586 3.884096 3.430529 0.000000 16 N 6.047341 6.089013 6.134649 1.347491 4.554013 17 H 3.633776 2.509078 2.982957 3.360643 4.351564 18 O 5.501260 4.739967 5.186633 2.459009 5.364625 19 H 6.488471 6.758074 6.766249 2.017760 4.658959 20 C 6.854290 6.595155 6.824791 2.395714 5.806363 21 C 6.606969 6.003721 6.397459 2.789995 6.124060 22 C 7.729456 6.934373 7.418106 4.169451 7.482592 23 C 8.154355 7.942441 8.169502 3.659477 6.975317 24 C 8.902513 8.227103 8.661598 4.995576 8.413792 25 H 7.799162 6.784560 7.368281 4.782363 7.911480 26 C 9.091972 8.672652 9.000813 4.798466 8.199191 27 O 8.641827 8.682410 8.789524 4.081822 7.065535 28 H 9.791298 9.009148 9.496929 6.044634 9.449936 29 H 10.087491 9.718079 10.036617 5.744163 9.096904 30 C 9.549330 9.606143 9.231044 4.822352 7.592152 31 C 10.942919 11.021340 10.754427 6.280610 9.011388 32 H 9.626660 9.523432 8.891676 4.825634 7.700975 33 H 9.302896 9.523783 8.966555 4.669108 7.046793 34 N 11.970127 12.080763 11.466190 7.260266 9.767310 35 H 10.970849 11.179313 11.147491 6.493330 9.073624 36 H 11.324177 11.261887 11.134300 6.672006 9.636327 37 H 12.118433 12.120771 11.291796 7.342626 9.906930 38 H 11.846510 12.082941 11.346706 7.226911 9.440503 16 17 18 19 20 16 N 0.000000 17 H 4.472742 0.000000 18 O 2.778373 2.629202 0.000000 19 H 0.995906 5.335588 3.767588 0.000000 20 C 1.397455 4.743721 2.390575 2.076697 0.000000 21 C 2.406989 3.980093 1.360606 3.300693 1.386766 22 C 3.675012 4.883669 2.352339 4.474223 2.404991 23 C 2.422673 6.109640 3.646785 2.624958 1.386896 24 C 4.164830 6.215343 3.618470 4.744259 2.768215 25 H 4.523756 4.745130 2.556319 5.394368 3.368111 26 C 3.685907 6.740184 4.125127 4.000581 2.402840 27 O 2.735102 7.001937 4.739755 2.411196 2.349244 28 H 5.239074 7.000215 4.480705 5.805105 3.842496 29 H 4.545950 7.812432 5.198743 4.691777 3.369759 30 C 3.534279 7.773120 5.595706 3.126932 3.302178 31 C 4.961498 9.219474 6.932196 4.493549 4.599180 32 H 3.630196 7.492669 5.300954 3.473833 3.231501 33 H 3.495505 7.803405 5.887911 2.879538 3.687713 34 N 6.006839 10.203436 8.016530 5.501744 5.762602 35 H 5.177629 9.565385 7.326864 4.574785 4.938985 36 H 5.337405 9.388426 6.949110 5.029021 4.694679 37 H 6.137612 10.105960 7.931991 5.755298 5.817439 38 H 6.040570 10.293600 8.270287 5.423141 6.027381 21 22 23 24 25 21 C 0.000000 22 C 1.379744 0.000000 23 C 2.394727 2.773609 0.000000 24 C 2.386571 1.384931 2.393974 0.000000 25 H 2.118482 1.073552 3.846890 2.152790 0.000000 26 C 2.764767 2.404534 1.384522 1.384188 3.386592 27 O 3.619376 4.132667 1.359860 3.653227 5.205604 28 H 3.359108 2.131115 3.367560 1.074291 2.480196 29 H 3.838317 3.382861 2.126187 2.145910 4.285088 30 C 4.513882 4.960312 2.384670 4.388432 6.007710 31 C 5.743854 5.954689 3.425534 5.091271 6.990569 32 H 4.236244 4.572166 2.446664 4.036762 5.555932 33 H 4.983440 5.654506 3.095721 5.272120 6.690656 34 N 6.884200 7.094909 4.691323 6.241356 8.097487 35 H 6.162071 6.450926 3.787441 5.610260 7.508059 36 H 5.666522 5.625392 3.377380 4.574338 6.614167 37 H 6.822045 6.958010 4.808756 6.122347 7.905327 38 H 7.234273 7.612572 5.101802 6.887387 8.633552 26 27 28 29 30 26 C 0.000000 27 O 2.402454 0.000000 28 H 2.133213 4.529811 0.000000 29 H 1.073801 2.641644 2.473822 0.000000 30 C 3.142385 1.420649 5.162473 3.145358 0.000000 31 C 3.758032 2.419043 5.650265 3.298846 1.524624 32 H 2.988089 2.064161 4.766992 3.095212 1.084327 33 H 4.085797 2.028159 6.120290 4.196519 1.085179 34 N 4.988724 3.722925 6.734509 4.502433 2.498781 35 H 4.229013 2.596700 6.194314 3.756779 2.133956 36 H 3.294248 2.707752 4.964199 2.589265 2.148757 37 H 4.995441 4.055799 6.562939 4.555202 2.731595 38 H 5.620307 4.004104 7.477811 5.256977 2.745232 31 32 33 34 35 31 C 0.000000 32 H 2.167889 0.000000 33 H 2.148554 1.753137 0.000000 34 N 1.450085 2.810798 2.728430 0.000000 35 H 1.083591 3.044345 2.498698 2.070065 0.000000 36 H 1.084376 2.489738 3.043119 2.066785 1.740934 37 H 2.045332 2.640062 3.030436 1.001779 2.921244 38 H 2.043255 3.163070 2.563558 1.001662 2.379480 36 37 38 36 H 0.000000 37 H 2.399072 0.000000 38 H 2.916837 1.616026 0.000000 Stoichiometry C14H16N4O4 Framework group C1[X(C14H16N4O4)] Deg. of freedom 108 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.862127 -0.386231 0.277365 2 6 0 5.513993 0.265298 -0.926946 3 8 0 5.213150 0.351651 1.405044 4 7 0 1.418226 -1.637965 -0.341337 5 6 0 1.366754 0.724775 0.077726 6 6 0 2.684071 0.719587 0.255819 7 7 0 3.399288 -0.442739 0.154646 8 6 0 2.782847 -1.652909 -0.191659 9 1 0 5.181165 -1.410156 0.360882 10 1 0 6.588931 0.274789 -0.794519 11 1 0 5.275211 -0.295040 -1.822972 12 1 0 5.174974 1.288066 -1.051015 13 1 0 4.978381 -0.132531 2.186175 14 6 0 0.753794 -0.544050 -0.223859 15 8 0 3.453658 -2.657224 -0.341145 16 7 0 -0.586727 -0.556283 -0.360180 17 1 0 3.232143 1.605603 0.504636 18 8 0 0.636863 1.878119 0.183759 19 1 0 -1.017470 -1.393537 -0.684673 20 6 0 -1.340632 0.617674 -0.280614 21 6 0 -0.710901 1.819327 0.006770 22 6 0 -1.440730 2.980944 0.154035 23 6 0 -2.715355 0.596012 -0.462680 24 6 0 -2.815802 2.944018 -0.006729 25 1 0 -0.923231 3.893430 0.382242 26 6 0 -3.454657 1.758854 -0.328020 27 8 0 -3.293930 -0.601276 -0.747234 28 1 0 -3.386302 3.848636 0.094752 29 1 0 -4.516645 1.725437 -0.483305 30 6 0 -3.984436 -1.275137 0.295530 31 6 0 -5.465148 -1.403464 -0.044327 32 1 0 -3.840416 -0.757110 1.237163 33 1 0 -3.544083 -2.262540 0.389013 34 7 0 -6.224615 -2.205903 0.894847 35 1 0 -5.556989 -1.842684 -1.030644 36 1 0 -5.915803 -0.418514 -0.095848 37 1 0 -6.178693 -1.833405 1.823663 38 1 0 -5.887858 -3.148576 0.930758 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6016146 0.1334729 0.1139263 Standard basis: 6-31G(d) (6D, 7F) There are 362 symmetry adapted cartesian basis functions of A symmetry. There are 362 symmetry adapted basis functions of A symmetry. 362 basis functions, 680 primitive gaussians, 362 cartesian basis functions 80 alpha electrons 80 beta electrons nuclear repulsion energy 1791.4826312337 Hartrees. NAtoms= 38 NActive= 38 NUniq= 38 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 362 RedAO= T EigKep= 2.99D-04 NBF= 362 NBsUse= 362 1.00D-06 EigRej= -1.00D+00 NBFU= 362 Initial guess from the checkpoint file: "gau.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 0.000613 0.000065 -0.000070 Ang= 0.07 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1056.70325283 A.U. after 12 cycles NFock= 12 Conv=0.50D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001568891 -0.000582548 -0.000585725 2 6 0.000093388 0.000879189 0.000403162 3 8 -0.000989811 0.000096860 0.000354951 4 7 0.005190717 -0.001971872 0.001822130 5 6 -0.000047292 0.000280189 0.000126910 6 6 0.000055758 0.000445557 -0.001038164 7 7 0.002144332 0.004675683 0.002519536 8 6 0.021080016 0.005469867 0.003769947 9 1 -0.000108018 0.000265203 -0.000496945 10 1 -0.000137767 -0.000120245 -0.000088304 11 1 -0.000101963 0.000006032 -0.000046050 12 1 0.000118558 -0.000372718 -0.000161396 13 1 0.000213631 -0.000063674 -0.000033609 14 6 -0.000716651 -0.000938690 -0.002228746 15 8 -0.029188238 -0.008014786 -0.005123412 16 7 -0.000041013 -0.000068531 0.003314935 17 1 0.000113486 0.000049889 -0.000145552 18 8 0.000563152 -0.000127892 0.000007648 19 1 0.000159861 0.000095758 -0.000693333 20 6 -0.000302253 -0.000067850 0.000734317 21 6 0.000143021 0.000122657 -0.001649087 22 6 -0.000054762 0.000034879 0.000553361 23 6 0.000714175 -0.000206777 -0.005384717 24 6 -0.000502415 0.000153022 0.003066865 25 1 0.000077559 -0.000033276 -0.000430327 26 6 0.000019936 0.000059576 0.000316830 27 8 -0.000151989 -0.000702723 0.001516302 28 1 0.000067288 -0.000003979 -0.000417251 29 1 0.000010427 -0.000044192 -0.000190870 30 6 0.000868094 0.001220967 -0.000209401 31 6 -0.000182673 0.000264495 -0.000251469 32 1 -0.000673168 -0.000198090 0.000306008 33 1 0.000037533 -0.000180077 0.000143739 34 7 0.000573076 -0.000643057 -0.000276627 35 1 -0.000127768 -0.000001521 0.000028116 36 1 0.000074133 -0.000158770 0.000272938 37 1 -0.000427231 0.000107311 0.000018392 38 1 -0.000134023 0.000274136 0.000174897 ------------------------------------------------------------------- Cartesian Forces: Max 0.029188238 RMS 0.003715718 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.030690972 RMS 0.002274764 Search for a local minimum. Step number 49 out of a maximum of 211 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 24 25 26 27 28 29 38 39 40 41 42 43 44 45 46 47 48 49 31 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 -1 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -1 0 1 1 1 ITU= 1 0 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00516585 RMS(Int)= 0.00000495 Iteration 2 RMS(Cart)= 0.00000988 RMS(Int)= 0.00000058 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000058 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86578 -0.00004 0.00000 -0.00006 -0.00006 2.86571 R2 2.63164 -0.00014 0.00000 -0.00023 -0.00023 2.63141 R3 2.77613 0.00024 0.00000 0.00039 0.00039 2.77652 R4 2.03282 0.00008 0.00000 0.00012 0.00012 2.03295 R5 2.04677 -0.00003 0.00000 -0.00004 -0.00004 2.04673 R6 2.04742 -0.00004 0.00000 -0.00006 -0.00006 2.04735 R7 2.04962 0.00002 0.00000 0.00004 0.00004 2.04966 R8 1.79247 0.00007 0.00000 0.00012 0.00012 1.79259 R9 2.59438 -0.00518 0.00000 -0.00844 -0.00844 2.58594 R10 2.42881 0.00058 0.00000 0.00095 0.00095 2.42976 R11 2.51203 -0.00046 0.00000 -0.00074 -0.00075 2.51129 R12 2.72317 -0.00071 0.00000 -0.00116 -0.00116 2.72201 R13 2.58705 -0.00045 0.00000 -0.00074 -0.00074 2.58632 R14 2.58608 -0.00035 0.00000 -0.00058 -0.00057 2.58550 R15 2.02414 -0.00008 0.00000 -0.00012 -0.00012 2.02402 R16 2.64861 -0.00564 0.00000 -0.00919 -0.00919 2.63942 R17 2.29971 -0.03069 0.00000 -0.05000 -0.05000 2.24971 R18 2.54639 -0.00048 0.00000 -0.00077 -0.00078 2.54561 R19 1.88199 0.00007 0.00000 0.00012 0.00012 1.88211 R20 2.64081 0.00008 0.00000 0.00013 0.00013 2.64093 R21 2.57117 0.00022 0.00000 0.00037 0.00037 2.57154 R22 2.62061 -0.00005 0.00000 -0.00008 -0.00008 2.62053 R23 2.62085 -0.00005 0.00000 -0.00008 -0.00008 2.62078 R24 2.60734 -0.00006 0.00000 -0.00009 -0.00009 2.60725 R25 2.61714 0.00000 0.00000 0.00000 0.00000 2.61714 R26 2.02872 -0.00000 0.00000 -0.00000 -0.00000 2.02872 R27 2.61637 -0.00002 0.00000 -0.00004 -0.00004 2.61633 R28 2.56976 -0.00010 0.00000 -0.00017 -0.00017 2.56960 R29 2.61574 0.00003 0.00000 0.00004 0.00004 2.61578 R30 2.03012 -0.00001 0.00000 -0.00001 -0.00001 2.03010 R31 2.02919 -0.00001 0.00000 -0.00002 -0.00002 2.02917 R32 2.68464 0.00012 0.00000 0.00020 0.00020 2.68484 R33 2.88112 0.00002 0.00000 0.00004 0.00004 2.88116 R34 2.04908 0.00001 0.00000 0.00002 0.00002 2.04910 R35 2.05069 -0.00004 0.00000 -0.00006 -0.00006 2.05063 R36 2.74026 -0.00007 0.00000 -0.00012 -0.00012 2.74014 R37 2.04769 0.00000 0.00000 0.00001 0.00001 2.04770 R38 2.04917 -0.00000 0.00000 -0.00001 -0.00001 2.04917 R39 1.89309 -0.00002 0.00000 -0.00003 -0.00003 1.89306 R40 1.89287 -0.00002 0.00000 -0.00003 -0.00003 1.89284 A1 1.88291 0.00001 0.00000 0.00001 0.00001 1.88292 A2 1.95866 -0.00015 0.00000 -0.00024 -0.00024 1.95842 A3 1.92102 0.00018 0.00000 0.00029 0.00029 1.92131 A4 1.91667 -0.00014 0.00000 -0.00022 -0.00022 1.91645 A5 1.94628 0.00021 0.00000 0.00034 0.00034 1.94661 A6 1.83920 -0.00011 0.00000 -0.00018 -0.00018 1.83903 A7 1.91057 -0.00006 0.00000 -0.00009 -0.00009 1.91048 A8 1.91754 0.00006 0.00000 0.00011 0.00011 1.91764 A9 1.94079 -0.00009 0.00000 -0.00014 -0.00014 1.94065 A10 1.90115 0.00010 0.00000 0.00017 0.00017 1.90132 A11 1.89224 -0.00014 0.00000 -0.00023 -0.00023 1.89202 A12 1.90096 0.00012 0.00000 0.00019 0.00019 1.90115 A13 1.91134 0.00004 0.00000 0.00007 0.00007 1.91140 A14 2.10964 -0.00095 0.00000 -0.00154 -0.00154 2.10810 A15 2.03323 -0.00060 0.00000 -0.00097 -0.00097 2.03225 A16 2.11912 0.00036 0.00000 0.00059 0.00059 2.11970 A17 2.13083 0.00024 0.00000 0.00039 0.00039 2.13122 A18 2.10752 -0.00049 0.00000 -0.00080 -0.00080 2.10672 A19 2.13525 0.00032 0.00000 0.00053 0.00053 2.13578 A20 2.04016 0.00017 0.00000 0.00028 0.00028 2.04044 A21 2.07324 0.00082 0.00000 0.00134 0.00134 2.07458 A22 2.08496 -0.00047 0.00000 -0.00076 -0.00076 2.08419 A23 2.11971 -0.00032 0.00000 -0.00051 -0.00051 2.11919 A24 2.04284 0.00274 0.00000 0.00446 0.00446 2.04730 A25 2.14539 -0.00056 0.00000 -0.00091 -0.00091 2.14448 A26 2.09494 -0.00218 0.00000 -0.00355 -0.00355 2.09139 A27 2.15153 -0.00038 0.00000 -0.00062 -0.00062 2.15091 A28 2.09129 0.00017 0.00000 0.00028 0.00028 2.09157 A29 2.04017 0.00022 0.00000 0.00035 0.00035 2.04052 A30 2.06107 0.00011 0.00000 0.00019 0.00019 2.06126 A31 2.12152 -0.00014 0.00000 -0.00022 -0.00022 2.12130 A32 2.08456 0.00010 0.00000 0.00016 0.00016 2.08472 A33 2.07332 -0.00019 0.00000 -0.00031 -0.00031 2.07301 A34 2.08834 -0.00005 0.00000 -0.00008 -0.00008 2.08826 A35 2.11082 0.00000 0.00000 0.00000 0.00000 2.11082 A36 2.08387 0.00005 0.00000 0.00009 0.00008 2.08395 A37 2.11089 -0.00006 0.00000 -0.00010 -0.00010 2.11079 A38 2.06429 0.00005 0.00000 0.00008 0.00008 2.06437 A39 2.10766 0.00003 0.00000 0.00005 0.00005 2.10771 A40 2.08330 -0.00004 0.00000 -0.00007 -0.00007 2.08323 A41 2.07522 0.00001 0.00000 0.00002 0.00002 2.07524 A42 2.12463 0.00003 0.00000 0.00004 0.00004 2.12467 A43 2.09833 -0.00003 0.00000 -0.00005 -0.00005 2.09828 A44 2.05212 -0.00005 0.00000 -0.00008 -0.00009 2.05204 A45 2.13251 0.00011 0.00000 0.00019 0.00018 2.13270 A46 2.10369 0.00002 0.00000 0.00004 0.00004 2.10373 A47 2.08731 0.00001 0.00000 0.00002 0.00002 2.08733 A48 2.09187 -0.00002 0.00000 -0.00004 -0.00004 2.09184 A49 2.08892 -0.00000 0.00000 -0.00000 -0.00000 2.08892 A50 2.08048 0.00004 0.00000 0.00006 0.00006 2.08054 A51 2.11376 -0.00004 0.00000 -0.00006 -0.00006 2.11369 A52 2.06103 0.00011 0.00000 0.00017 0.00017 2.06120 A53 1.92661 -0.00010 0.00000 -0.00016 -0.00016 1.92645 A54 1.92436 -0.00032 0.00000 -0.00052 -0.00052 1.92385 A55 1.87297 0.00014 0.00000 0.00022 0.00022 1.87319 A56 1.94205 -0.00026 0.00000 -0.00042 -0.00042 1.94163 A57 1.91423 0.00035 0.00000 0.00057 0.00057 1.91479 A58 1.88178 0.00022 0.00000 0.00036 0.00036 1.88213 A59 1.99419 0.00006 0.00000 0.00010 0.00010 1.99429 A60 1.89582 0.00005 0.00000 0.00008 0.00008 1.89590 A61 1.91533 -0.00022 0.00000 -0.00036 -0.00036 1.91497 A62 1.89741 0.00005 0.00000 0.00009 0.00009 1.89749 A63 1.89204 0.00011 0.00000 0.00017 0.00017 1.89221 A64 1.86471 -0.00006 0.00000 -0.00010 -0.00010 1.86462 A65 1.95058 0.00011 0.00000 0.00018 0.00018 1.95077 A66 1.94757 0.00009 0.00000 0.00015 0.00015 1.94773 A67 1.87684 0.00018 0.00000 0.00029 0.00029 1.87713 D1 1.03750 0.00014 0.00000 0.00024 0.00024 1.03774 D2 3.12446 0.00028 0.00000 0.00045 0.00045 3.12491 D3 -1.05288 0.00041 0.00000 0.00066 0.00066 -1.05221 D4 -3.13196 -0.00011 0.00000 -0.00018 -0.00018 -3.13215 D5 -1.04500 0.00002 0.00000 0.00003 0.00003 -1.04497 D6 1.06084 0.00015 0.00000 0.00025 0.00025 1.06109 D7 -1.08966 -0.00022 0.00000 -0.00036 -0.00036 -1.09002 D8 0.99730 -0.00009 0.00000 -0.00015 -0.00015 0.99715 D9 3.10315 0.00004 0.00000 0.00007 0.00007 3.10322 D10 -2.93047 -0.00008 0.00000 -0.00014 -0.00014 -2.93060 D11 1.21302 0.00017 0.00000 0.00028 0.00028 1.21331 D12 -0.81900 0.00027 0.00000 0.00044 0.00044 -0.81856 D13 -1.23978 -0.00054 0.00000 -0.00088 -0.00088 -1.24067 D14 1.79319 -0.00016 0.00000 -0.00026 -0.00026 1.79294 D15 0.85441 -0.00072 0.00000 -0.00117 -0.00117 0.85323 D16 -2.39580 -0.00034 0.00000 -0.00055 -0.00055 -2.39635 D17 2.95272 -0.00061 0.00000 -0.00100 -0.00100 2.95173 D18 -0.29749 -0.00023 0.00000 -0.00037 -0.00037 -0.29785 D19 0.05141 -0.00011 0.00000 -0.00019 -0.00019 0.05122 D20 -3.09517 -0.00021 0.00000 -0.00034 -0.00034 -3.09551 D21 -0.00886 0.00019 0.00000 0.00031 0.00031 -0.00856 D22 -3.12867 -0.00027 0.00000 -0.00045 -0.00045 -3.12912 D23 -0.00135 0.00016 0.00000 0.00026 0.00026 -0.00109 D24 -3.11794 0.00007 0.00000 0.00011 0.00011 -3.11783 D25 3.13458 0.00041 0.00000 0.00067 0.00067 3.13525 D26 0.01799 0.00031 0.00000 0.00051 0.00051 0.01850 D27 -0.01777 -0.00013 0.00000 -0.00021 -0.00021 -0.01798 D28 3.10263 0.00032 0.00000 0.00052 0.00052 3.10315 D29 3.12953 -0.00038 0.00000 -0.00062 -0.00062 3.12891 D30 -0.03326 0.00007 0.00000 0.00011 0.00011 -0.03315 D31 -3.12799 -0.00034 0.00000 -0.00055 -0.00055 -3.12853 D32 0.00763 -0.00008 0.00000 -0.00013 -0.00013 0.00750 D33 3.07653 0.00016 0.00000 0.00025 0.00025 3.07679 D34 0.04581 -0.00023 0.00000 -0.00037 -0.00037 0.04544 D35 -0.08875 0.00025 0.00000 0.00041 0.00041 -0.08834 D36 -3.11947 -0.00014 0.00000 -0.00022 -0.00022 -3.11969 D37 -3.10042 -0.00035 0.00000 -0.00057 -0.00057 -3.10099 D38 0.04601 -0.00026 0.00000 -0.00043 -0.00043 0.04558 D39 -0.07042 0.00012 0.00000 0.00019 0.00019 -0.07023 D40 3.07601 0.00020 0.00000 0.00033 0.00033 3.07634 D41 -0.15759 0.00063 0.00000 0.00102 0.00102 -0.15657 D42 -3.10663 0.00018 0.00000 0.00029 0.00029 -3.10634 D43 3.00442 0.00020 0.00000 0.00033 0.00033 3.00475 D44 0.05538 -0.00025 0.00000 -0.00041 -0.00041 0.05498 D45 -0.05333 0.00043 0.00000 0.00071 0.00071 -0.05262 D46 3.10753 0.00014 0.00000 0.00023 0.00023 3.10776 D47 -2.99984 -0.00002 0.00000 -0.00004 -0.00004 -2.99987 D48 0.16102 -0.00032 0.00000 -0.00052 -0.00052 0.16051 D49 -0.00385 0.00025 0.00000 0.00041 0.00041 -0.00343 D50 3.10952 0.00104 0.00000 0.00169 0.00169 3.11121 D51 0.02562 -0.00043 0.00000 -0.00070 -0.00070 0.02492 D52 -3.08705 -0.00123 0.00000 -0.00200 -0.00200 -3.08906 D53 -3.13494 -0.00014 0.00000 -0.00022 -0.00022 -3.13517 D54 0.03557 -0.00094 0.00000 -0.00153 -0.00153 0.03404 D55 3.09659 0.00141 0.00000 0.00230 0.00230 3.09889 D56 -0.02292 -0.00022 0.00000 -0.00036 -0.00036 -0.02328 D57 -0.02578 0.00112 0.00000 0.00182 0.00182 -0.02396 D58 3.13790 -0.00052 0.00000 -0.00084 -0.00084 3.13706 D59 -3.12941 -0.00078 0.00000 -0.00128 -0.00128 -3.13069 D60 0.02177 -0.00058 0.00000 -0.00094 -0.00094 0.02083 D61 -0.01598 -0.00000 0.00000 -0.00001 -0.00001 -0.01599 D62 3.13519 0.00020 0.00000 0.00033 0.00033 3.13552 D63 -0.01359 0.00078 0.00000 0.00128 0.00128 -0.01231 D64 -3.12806 0.00003 0.00000 0.00004 0.00004 -3.12801 D65 3.11814 0.00057 0.00000 0.00093 0.00093 3.11907 D66 0.00367 -0.00018 0.00000 -0.00030 -0.00030 0.00337 D67 -0.00323 -0.00035 0.00000 -0.00057 -0.00057 -0.00380 D68 3.12982 -0.00063 0.00000 -0.00102 -0.00102 3.12880 D69 3.11523 0.00136 0.00000 0.00221 0.00221 3.11744 D70 -0.03490 0.00108 0.00000 0.00176 0.00176 -0.03314 D71 1.79631 0.00161 0.00000 0.00262 0.00262 1.79893 D72 -1.32273 -0.00006 0.00000 -0.00009 -0.00009 -1.32282 D73 0.02313 -0.00061 0.00000 -0.00099 -0.00099 0.02215 D74 -3.10975 -0.00033 0.00000 -0.00053 -0.00053 -3.11028 D75 3.13753 0.00015 0.00000 0.00025 0.00025 3.13778 D76 0.00465 0.00043 0.00000 0.00071 0.00071 0.00536 D77 2.03460 -0.00019 0.00000 -0.00031 -0.00031 2.03429 D78 -0.11820 0.00042 0.00000 0.00069 0.00069 -0.11751 D79 -2.16327 0.00026 0.00000 0.00042 0.00042 -2.16286 D80 3.03039 0.00046 0.00000 0.00075 0.00075 3.03115 D81 0.90898 0.00032 0.00000 0.00051 0.00051 0.90950 D82 -1.12379 0.00048 0.00000 0.00078 0.00078 -1.12301 D83 -1.11029 -0.00019 0.00000 -0.00031 -0.00031 -1.11060 D84 3.05148 -0.00034 0.00000 -0.00055 -0.00055 3.05093 D85 1.01871 -0.00017 0.00000 -0.00028 -0.00028 1.01843 D86 0.97023 0.00014 0.00000 0.00023 0.00023 0.97047 D87 -1.15118 -0.00000 0.00000 -0.00001 -0.00001 -1.15118 D88 3.09924 0.00016 0.00000 0.00026 0.00026 3.09950 D89 1.03152 0.00011 0.00000 0.00018 0.00018 1.03170 D90 -1.07076 -0.00026 0.00000 -0.00043 -0.00043 -1.07119 D91 -3.13113 0.00025 0.00000 0.00042 0.00042 -3.13071 D92 1.04978 -0.00012 0.00000 -0.00019 -0.00019 1.04959 D93 -1.11020 0.00027 0.00000 0.00044 0.00044 -1.10975 D94 3.07071 -0.00010 0.00000 -0.00016 -0.00016 3.07054 Item Value Threshold Converged? Maximum Force 0.030691 0.000450 NO RMS Force 0.002275 0.000300 NO Maximum Displacement 0.056517 0.001800 NO RMS Displacement 0.005167 0.001200 NO Predicted change in Energy=-7.184605D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 7.045452 -5.461089 2.383383 2 6 0 6.907092 -6.008572 3.790791 3 8 0 6.887411 -6.521367 1.494653 4 7 0 5.476167 -2.136851 1.879458 5 6 0 3.803613 -3.853011 1.754173 6 6 0 4.741600 -4.775097 1.943795 7 7 0 6.053464 -4.416669 2.093731 8 6 0 6.445063 -3.076032 2.106953 9 1 0 8.003095 -4.985591 2.264462 10 1 0 7.663028 -6.765668 3.959429 11 1 0 7.041714 -5.210683 4.511232 12 1 0 5.931929 -6.458596 3.942320 13 1 0 7.151658 -6.248373 0.625469 14 6 0 4.248409 -2.483429 1.719137 15 8 0 7.584423 -2.793875 2.305779 16 7 0 3.312344 -1.544213 1.481900 17 1 0 4.519905 -5.822757 1.964766 18 8 0 2.487972 -4.194912 1.595085 19 1 0 3.574526 -0.587521 1.571085 20 6 0 1.961958 -1.876464 1.343569 21 6 0 1.574828 -3.207283 1.388849 22 6 0 0.256978 -3.565916 1.193372 23 6 0 1.003505 -0.895163 1.139161 24 6 0 -0.688952 -2.579672 0.968481 25 1 0 -0.008663 -4.605465 1.229225 26 6 0 -0.323228 -1.244732 0.953620 27 8 0 1.423412 0.397743 1.106725 28 1 0 -1.718180 -2.853760 0.828297 29 1 0 -1.053564 -0.471050 0.808535 30 6 0 1.533116 1.034125 -0.158790 31 6 0 0.559520 2.203804 -0.251007 32 1 0 1.363086 0.317644 -0.954736 33 1 0 2.551483 1.397506 -0.250582 34 7 0 0.700875 3.003477 -1.452300 35 1 0 0.704295 2.843463 0.611578 36 1 0 -0.459529 1.836376 -0.202011 37 1 0 0.565217 2.456750 -2.280683 38 1 0 1.608976 3.421923 -1.511902 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.516470 0.000000 3 O 1.392482 2.352785 0.000000 4 N 3.710412 4.548732 4.622085 0.000000 5 C 3.673056 4.292532 4.086230 2.399654 0.000000 6 C 2.443677 3.101969 2.802801 2.739356 1.328916 7 N 1.469269 2.478477 2.341819 2.361516 2.344107 8 C 2.474951 3.413001 3.527169 1.368421 2.775862 9 H 1.075789 2.139485 2.048406 3.827390 4.379358 10 H 2.137112 1.083084 2.595454 5.525811 5.314301 11 H 2.142536 1.083413 3.292636 4.338849 4.464296 12 H 2.159917 1.084632 2.628300 4.810468 4.013326 13 H 1.929081 3.183800 0.948595 4.613499 4.268622 14 C 4.138977 4.877190 4.829044 1.285772 1.440426 15 O 2.722231 3.605317 3.877879 2.249039 3.964916 16 N 5.485498 6.179296 6.128077 2.278464 2.376137 17 H 2.585427 3.011239 2.512797 3.808887 2.106495 18 O 4.795336 5.257292 4.977705 3.639477 1.368619 19 H 6.038114 6.739502 6.796438 2.472196 3.278632 20 C 6.306557 6.893298 6.771856 3.564357 2.732587 21 C 5.999706 6.484565 6.262418 4.075164 2.349023 22 C 7.147811 7.545673 7.265542 5.454620 3.602159 23 C 7.674692 8.248056 8.148674 4.700482 4.119189 24 C 8.374098 8.799016 8.556582 6.247772 4.735172 25 H 7.198938 7.507197 7.162190 6.049811 3.921123 26 C 8.609259 9.111599 8.951475 5.940204 4.947204 27 O 8.219678 8.849623 8.824956 4.842117 4.914617 28 H 9.274573 9.650105 9.378250 7.305992 5.687350 29 H 9.642339 10.145445 10.006806 6.823427 5.993669 30 C 8.890236 9.699401 9.406795 5.455015 5.718277 31 C 10.380651 11.138713 10.918706 6.895910 7.157507 32 H 8.765049 9.658004 9.126321 5.565486 5.539741 33 H 8.612425 9.494947 9.195361 5.057917 5.758021 34 N 11.252334 12.133597 11.733730 7.767046 8.180458 35 H 10.597884 11.266792 11.256588 7.012973 7.466864 36 H 10.782486 11.478362 11.256468 7.439861 7.373613 37 H 11.244516 12.196059 11.611627 7.907298 8.159679 38 H 11.119192 12.046693 11.652050 7.573404 8.270934 6 7 8 9 10 6 C 0.000000 7 N 1.368188 0.000000 8 C 2.411480 1.396723 0.000000 9 H 3.283974 2.038108 2.469552 0.000000 10 H 4.069384 3.404308 4.304476 2.481377 0.000000 11 H 3.474477 2.729726 3.270058 2.454159 1.763093 12 H 2.871437 2.757085 3.882476 3.045437 1.758206 13 H 3.117195 2.591710 3.571809 2.237379 3.412386 14 C 2.354878 2.671322 2.308001 4.544872 5.917440 15 O 3.483951 2.241040 1.190497 2.231728 4.303007 16 N 3.562967 4.017347 3.542752 5.870147 7.233961 17 H 1.071065 2.084591 3.357224 3.594897 3.840180 18 O 2.353095 3.607015 4.143969 5.611580 6.243405 19 H 4.363115 4.591369 3.836642 6.279810 7.783927 20 C 4.060635 4.873993 4.703185 6.856388 7.952938 21 C 3.576933 4.692297 4.924641 6.726938 7.505742 22 C 4.705007 5.927367 6.274315 7.947644 8.528720 23 C 5.447447 6.230112 5.941664 8.184874 9.314826 24 C 5.938184 7.078200 7.241317 9.111515 9.809378 25 H 4.806702 6.126369 6.690303 8.087304 8.424685 26 C 6.252712 7.212714 7.105885 9.221713 10.163459 27 O 6.202365 6.752046 6.187451 8.579794 9.918930 28 H 6.831152 8.027606 8.265767 10.055370 10.635510 29 H 7.307364 8.229793 8.043708 10.223692 11.203987 30 C 6.961487 7.430919 6.793688 9.163501 10.741150 31 C 8.426863 8.916944 8.250834 10.649967 12.191760 32 H 6.764012 7.328473 6.835018 9.087203 10.677621 33 H 6.907455 7.180829 6.382043 8.762959 10.511398 34 N 9.400380 9.812396 9.089797 11.443861 13.160341 35 H 8.724511 9.138922 8.380512 10.830447 12.327507 36 H 8.681464 9.316120 8.782736 11.146243 12.541478 37 H 9.358846 9.823454 9.188885 11.461623 13.204957 38 H 9.431136 9.705544 8.871712 11.217485 13.052739 11 12 13 14 15 11 H 0.000000 12 H 1.764248 0.000000 13 H 4.023436 3.540259 0.000000 14 C 4.799610 4.855794 4.878500 0.000000 15 O 3.316551 4.340413 3.865783 3.401399 0.000000 16 N 6.043844 6.088272 6.132122 1.347080 4.526708 17 H 3.635745 2.511737 2.983453 3.359338 4.322232 18 O 5.502024 4.742850 5.187179 2.458394 5.333086 19 H 6.483786 6.756451 6.762788 2.017549 4.635412 20 C 6.852373 6.596219 6.823653 2.395269 5.777508 21 C 6.606794 6.006295 6.397813 2.789460 6.093184 22 C 7.729560 6.937534 7.419886 4.168900 7.451507 23 C 8.151965 7.943479 8.168263 3.659011 6.947991 24 C 8.901488 8.229570 8.663266 4.995025 8.383495 25 H 7.800363 6.788638 7.371151 4.781810 7.880087 26 C 9.089980 8.674312 9.001001 4.797942 8.170625 27 O 8.637732 8.681976 8.787221 4.081275 7.041464 28 H 9.790548 9.012000 9.499398 6.044082 9.419393 29 H 10.085019 9.719487 10.036764 5.743673 9.069293 30 C 9.547323 9.607785 9.231351 4.824169 7.572714 31 C 10.939487 11.021976 10.754710 6.281682 8.992398 32 H 9.627358 9.527482 8.894784 4.829150 7.682288 33 H 9.300817 9.525029 8.965965 4.671296 7.030871 34 N 11.968391 12.082909 11.468498 7.262861 9.752727 35 H 10.965374 11.178116 11.145858 6.493320 9.054615 36 H 11.320086 11.262006 11.134543 6.672047 9.614229 37 H 12.118772 12.124799 11.296286 7.346416 9.893126 38 H 11.845449 12.085575 11.349198 7.230450 9.429571 16 17 18 19 20 16 N 0.000000 17 H 4.471834 0.000000 18 O 2.778238 2.629695 0.000000 19 H 0.995968 5.334456 3.767551 0.000000 20 C 1.397522 4.743649 2.390638 2.076900 0.000000 21 C 2.406953 3.980686 1.360800 3.300781 1.386722 22 C 3.675024 4.884765 2.352519 4.474330 2.404946 23 C 2.422700 6.109654 3.646896 2.625138 1.386855 24 C 4.164871 6.216299 3.618629 4.744370 2.768125 25 H 4.523737 4.746656 2.556480 5.394440 3.368066 26 C 3.685940 6.740672 4.125274 4.000709 2.402753 27 O 2.734961 7.001365 4.739647 2.411155 2.349073 28 H 5.239111 7.001443 4.480889 5.805197 3.842399 29 H 4.546015 7.812886 5.198873 4.691936 3.369692 30 C 3.536289 7.774781 5.597379 3.128827 3.303409 31 C 4.962725 9.220628 6.933292 4.494639 4.599792 32 H 3.633636 7.496234 5.303783 3.477005 3.233413 33 H 3.497730 7.804784 5.889453 2.881913 3.688867 34 N 6.009225 10.206064 8.018545 5.503998 5.763770 35 H 5.177941 9.565216 7.327175 4.574989 4.939153 36 H 5.337693 9.388930 6.949370 5.029189 4.694422 37 H 6.140964 10.110076 7.934933 5.758441 5.819178 38 H 6.043742 10.296836 8.272978 5.426218 6.029197 21 22 23 24 25 21 C 0.000000 22 C 1.379695 0.000000 23 C 2.394713 2.773656 0.000000 24 C 2.386484 1.384932 2.393975 0.000000 25 H 2.118451 1.073551 3.846938 2.152816 0.000000 26 C 2.764715 2.404582 1.384502 1.384211 3.386655 27 O 3.619217 4.132635 1.359772 3.653244 5.205567 28 H 3.359033 2.131125 3.367538 1.074284 2.480254 29 H 3.838252 3.382871 2.126198 2.145883 4.285112 30 C 4.515137 4.961577 2.384809 4.389517 6.009046 31 C 5.744548 5.955454 3.425388 5.091903 6.991427 32 H 4.238199 4.573825 2.446344 4.037829 5.557731 33 H 4.984543 5.655557 3.095796 5.272996 6.691774 34 N 6.885453 7.096024 4.691124 6.242064 8.098766 35 H 6.162264 6.451257 3.787504 5.610607 7.508416 36 H 5.666387 5.625410 3.376465 4.574295 6.614305 37 H 6.823932 6.959639 4.808612 6.123362 7.907191 38 H 7.236152 7.614217 5.102152 6.888536 8.635362 26 27 28 29 30 26 C 0.000000 27 O 2.402481 0.000000 28 H 2.133206 4.529834 0.000000 29 H 1.073790 2.641804 2.473745 0.000000 30 C 3.142715 1.420755 5.163421 3.145184 0.000000 31 C 3.758027 2.419009 5.650820 3.298410 1.524645 32 H 2.987724 2.063898 4.767726 3.093761 1.084336 33 H 4.086011 2.028387 6.121051 4.196379 1.085147 34 N 4.988438 3.722972 6.734996 4.501307 2.498828 35 H 4.229200 2.596891 6.194651 3.756974 2.134037 36 H 3.293522 2.707014 4.964183 2.588107 2.148513 37 H 4.995099 4.055927 6.563625 4.553650 2.731871 38 H 5.620488 4.004661 7.478683 5.256309 2.745587 31 32 33 34 35 31 C 0.000000 32 H 2.167614 0.000000 33 H 2.148961 1.753346 0.000000 34 N 1.450022 2.810657 2.729106 0.000000 35 H 1.083595 3.044192 2.499243 2.070075 0.000000 36 H 1.084372 2.488989 3.043215 2.066853 1.740873 37 H 2.045385 2.640171 3.031264 1.001765 2.921313 38 H 2.043289 3.163455 2.564666 1.001648 2.379545 36 37 38 36 H 0.000000 37 H 2.399134 0.000000 38 H 2.916931 1.616173 0.000000 Stoichiometry C14H16N4O4 Framework group C1[X(C14H16N4O4)] Deg. of freedom 108 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.861420 -0.393398 0.275155 2 6 0 5.514027 0.256554 -0.929564 3 8 0 5.215232 0.343343 1.402557 4 7 0 1.420613 -1.637764 -0.340930 5 6 0 1.368016 0.724230 0.079252 6 6 0 2.685060 0.717756 0.256374 7 7 0 3.398118 -0.445390 0.153512 8 6 0 2.780837 -1.649763 -0.191862 9 1 0 5.177209 -1.418435 0.358210 10 1 0 6.589072 0.262944 -0.798007 11 1 0 5.272761 -0.302691 -1.825567 12 1 0 5.178008 1.280443 -1.052727 13 1 0 4.979702 -0.140260 2.183894 14 6 0 0.755225 -0.543948 -0.222471 15 8 0 3.438259 -2.631380 -0.338516 16 7 0 -0.584887 -0.556536 -0.358741 17 1 0 3.234532 1.602760 0.505425 18 8 0 0.638831 1.877508 0.185825 19 1 0 -1.015609 -1.393908 -0.683146 20 6 0 -1.338956 0.617343 -0.278390 21 6 0 -0.709145 1.818927 0.008896 22 6 0 -1.438651 2.980883 0.154630 23 6 0 -2.713678 0.595610 -0.460142 24 6 0 -2.813560 2.944304 -0.007619 25 1 0 -0.921030 3.893379 0.382512 26 6 0 -3.452676 1.758838 -0.327373 27 8 0 -3.291978 -0.601500 -0.745581 28 1 0 -3.383887 3.849161 0.092610 29 1 0 -4.514566 1.725648 -0.483298 30 6 0 -3.984959 -1.275127 0.295835 31 6 0 -5.465026 -1.402607 -0.047231 32 1 0 -3.843097 -0.756262 1.237344 33 1 0 -3.544943 -2.262499 0.390836 34 7 0 -6.227247 -2.203822 0.890659 35 1 0 -5.555079 -1.842181 -1.033560 36 1 0 -5.914500 -0.417206 -0.100339 37 1 0 -6.183416 -1.830818 1.819356 38 1 0 -5.891673 -3.146855 0.927757 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6037180 0.1335430 0.1140373 Standard basis: 6-31G(d) (6D, 7F) There are 362 symmetry adapted cartesian basis functions of A symmetry. There are 362 symmetry adapted basis functions of A symmetry. 362 basis functions, 680 primitive gaussians, 362 cartesian basis functions 80 alpha electrons 80 beta electrons nuclear repulsion energy 1793.1826516512 Hartrees. NAtoms= 38 NActive= 38 NUniq= 38 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 362 RedAO= T EigKep= 2.98D-04 NBF= 362 NBsUse= 362 1.00D-06 EigRej= -1.00D+00 NBFU= 362 Initial guess from the checkpoint file: "gau.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000227 -0.000002 0.000236 Ang= -0.04 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1056.70367770 A.U. after 12 cycles NFock= 12 Conv=0.45D-08 -V/T= 2.0013 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000604175 -0.000213036 -0.000705072 2 6 0.000199961 0.000725553 0.000324072 3 8 -0.000748168 -0.000141510 0.000223623 4 7 -0.003114291 0.001238894 0.000120945 5 6 0.000014320 -0.000092123 0.000171425 6 6 0.000235268 -0.000459594 -0.000931885 7 7 -0.001908573 -0.002326070 0.001958981 8 6 -0.012228280 -0.003098907 -0.001995742 9 1 -0.000088232 -0.000050252 -0.000493197 10 1 -0.000100559 -0.000147148 -0.000012138 11 1 -0.000118402 0.000014054 0.000006457 12 1 0.000128537 -0.000310093 -0.000171051 13 1 0.000121608 -0.000067588 0.000057496 14 6 0.000868747 0.000283136 -0.001975021 15 8 0.016793869 0.004557057 0.002880405 16 7 -0.000704969 0.000283102 0.003096350 17 1 -0.000056146 -0.000030950 -0.000138293 18 8 -0.000351399 0.000012800 -0.000193369 19 1 0.000115440 -0.000015099 -0.000696945 20 6 -0.000077901 0.000080258 0.000690706 21 6 0.000414116 -0.000211743 -0.001478736 22 6 -0.000141654 0.000068418 0.000554760 23 6 0.000617067 -0.000322248 -0.005111699 24 6 -0.000466833 0.000131548 0.002877814 25 1 0.000073507 -0.000033329 -0.000413021 26 6 0.000002198 0.000060897 0.000306437 27 8 -0.000092513 -0.000474083 0.001357237 28 1 0.000050620 -0.000004973 -0.000394944 29 1 -0.000003852 -0.000034268 -0.000188377 30 6 0.000711299 0.001041422 -0.000121318 31 6 -0.000134760 0.000227937 -0.000197560 32 1 -0.000607734 -0.000167073 0.000270411 33 1 0.000043466 -0.000161697 0.000144025 34 7 0.000529300 -0.000582098 -0.000287181 35 1 -0.000120715 0.000008624 0.000022933 36 1 0.000068394 -0.000138537 0.000255222 37 1 -0.000402923 0.000096855 0.000021900 38 1 -0.000123989 0.000251865 0.000164350 ------------------------------------------------------------------- Cartesian Forces: Max 0.016793869 RMS 0.002220325 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017633602 RMS 0.001329529 Search for a local minimum. Step number 50 out of a maximum of 211 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 24 25 26 27 28 29 38 39 40 41 42 43 44 45 46 47 48 49 50 31 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -1 0 1 1 ITU= 1 1 0 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00630635 RMS(Int)= 0.00000615 Iteration 2 RMS(Cart)= 0.00001246 RMS(Int)= 0.00000068 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000068 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86571 0.00002 0.00000 0.00007 0.00007 2.86578 R2 2.63141 0.00005 0.00000 0.00014 0.00014 2.63155 R3 2.77652 -0.00002 0.00000 -0.00005 -0.00005 2.77647 R4 2.03295 -0.00005 0.00000 -0.00013 -0.00013 2.03281 R5 2.04673 0.00003 0.00000 0.00009 0.00009 2.04682 R6 2.04735 -0.00000 0.00000 -0.00000 -0.00000 2.04735 R7 2.04966 -0.00001 0.00000 -0.00003 -0.00003 2.04963 R8 1.79259 -0.00004 0.00000 -0.00011 -0.00011 1.79248 R9 2.58594 0.00296 0.00000 0.00838 0.00838 2.59432 R10 2.42976 -0.00031 0.00000 -0.00089 -0.00089 2.42887 R11 2.51129 0.00027 0.00000 0.00078 0.00077 2.51206 R12 2.72201 0.00040 0.00000 0.00113 0.00113 2.72314 R13 2.58632 0.00028 0.00000 0.00079 0.00079 2.58710 R14 2.58550 0.00017 0.00000 0.00049 0.00049 2.58600 R15 2.02402 0.00004 0.00000 0.00011 0.00011 2.02413 R16 2.63942 0.00321 0.00000 0.00911 0.00911 2.64854 R17 2.24971 0.01763 0.00000 0.05000 0.05000 2.29971 R18 2.54561 0.00024 0.00000 0.00067 0.00067 2.54628 R19 1.88211 -0.00005 0.00000 -0.00013 -0.00013 1.88197 R20 2.64093 -0.00006 0.00000 -0.00016 -0.00016 2.64078 R21 2.57154 -0.00014 0.00000 -0.00040 -0.00040 2.57114 R22 2.62053 0.00001 0.00000 0.00003 0.00003 2.62055 R23 2.62078 0.00004 0.00000 0.00011 0.00011 2.62089 R24 2.60725 0.00004 0.00000 0.00012 0.00012 2.60737 R25 2.61714 -0.00002 0.00000 -0.00006 -0.00006 2.61708 R26 2.02872 0.00000 0.00000 0.00000 0.00000 2.02872 R27 2.61633 -0.00000 0.00000 -0.00001 -0.00001 2.61632 R28 2.56960 0.00002 0.00000 0.00005 0.00005 2.56965 R29 2.61578 -0.00000 0.00000 -0.00000 -0.00000 2.61578 R30 2.03010 0.00000 0.00000 0.00001 0.00001 2.03011 R31 2.02917 0.00000 0.00000 0.00001 0.00001 2.02918 R32 2.68484 0.00001 0.00000 0.00004 0.00004 2.68487 R33 2.88116 0.00002 0.00000 0.00004 0.00004 2.88121 R34 2.04910 0.00001 0.00000 0.00002 0.00002 2.04912 R35 2.05063 -0.00003 0.00000 -0.00007 -0.00007 2.05056 R36 2.74014 -0.00004 0.00000 -0.00013 -0.00013 2.74002 R37 2.04770 0.00001 0.00000 0.00002 0.00002 2.04772 R38 2.04917 -0.00001 0.00000 -0.00002 -0.00002 2.04915 R39 1.89306 -0.00002 0.00000 -0.00005 -0.00005 1.89301 R40 1.89284 -0.00002 0.00000 -0.00005 -0.00005 1.89279 A1 1.88292 -0.00010 0.00000 -0.00027 -0.00027 1.88265 A2 1.95842 -0.00011 0.00000 -0.00031 -0.00031 1.95812 A3 1.92131 0.00012 0.00000 0.00035 0.00035 1.92166 A4 1.91645 -0.00003 0.00000 -0.00008 -0.00008 1.91636 A5 1.94661 0.00013 0.00000 0.00036 0.00036 1.94697 A6 1.83903 -0.00001 0.00000 -0.00004 -0.00004 1.83899 A7 1.91048 0.00004 0.00000 0.00012 0.00012 1.91059 A8 1.91764 0.00010 0.00000 0.00028 0.00028 1.91792 A9 1.94065 -0.00014 0.00000 -0.00040 -0.00040 1.94025 A10 1.90132 0.00005 0.00000 0.00014 0.00014 1.90146 A11 1.89202 -0.00014 0.00000 -0.00039 -0.00039 1.89162 A12 1.90115 0.00009 0.00000 0.00026 0.00026 1.90141 A13 1.91140 0.00003 0.00000 0.00007 0.00007 1.91148 A14 2.10810 0.00053 0.00000 0.00149 0.00149 2.10960 A15 2.03225 0.00036 0.00000 0.00102 0.00102 2.03327 A16 2.11970 -0.00022 0.00000 -0.00063 -0.00062 2.11908 A17 2.13122 -0.00014 0.00000 -0.00039 -0.00039 2.13083 A18 2.10672 0.00027 0.00000 0.00076 0.00076 2.10748 A19 2.13578 -0.00021 0.00000 -0.00059 -0.00059 2.13519 A20 2.04044 -0.00006 0.00000 -0.00017 -0.00017 2.04027 A21 2.07458 -0.00039 0.00000 -0.00110 -0.00110 2.07348 A22 2.08419 0.00023 0.00000 0.00066 0.00066 2.08485 A23 2.11919 0.00019 0.00000 0.00054 0.00054 2.11974 A24 2.04730 -0.00155 0.00000 -0.00439 -0.00439 2.04291 A25 2.14448 0.00033 0.00000 0.00095 0.00095 2.14542 A26 2.09139 0.00121 0.00000 0.00344 0.00344 2.09483 A27 2.15091 0.00021 0.00000 0.00059 0.00059 2.15150 A28 2.09157 -0.00008 0.00000 -0.00023 -0.00022 2.09135 A29 2.04052 -0.00012 0.00000 -0.00034 -0.00034 2.04018 A30 2.06126 0.00001 0.00000 0.00002 0.00002 2.06128 A31 2.12130 0.00010 0.00000 0.00028 0.00028 2.12158 A32 2.08472 -0.00003 0.00000 -0.00009 -0.00009 2.08462 A33 2.07301 0.00010 0.00000 0.00028 0.00028 2.07329 A34 2.08826 0.00003 0.00000 0.00009 0.00009 2.08835 A35 2.11082 -0.00001 0.00000 -0.00004 -0.00004 2.11078 A36 2.08395 -0.00001 0.00000 -0.00003 -0.00003 2.08392 A37 2.11079 0.00005 0.00000 0.00013 0.00013 2.11092 A38 2.06437 -0.00003 0.00000 -0.00008 -0.00008 2.06429 A39 2.10771 -0.00000 0.00000 -0.00000 -0.00000 2.10771 A40 2.08323 0.00001 0.00000 0.00004 0.00004 2.08327 A41 2.07524 -0.00001 0.00000 -0.00004 -0.00004 2.07520 A42 2.12467 -0.00000 0.00000 -0.00000 -0.00000 2.12467 A43 2.09828 0.00002 0.00000 0.00007 0.00006 2.09835 A44 2.05204 -0.00004 0.00000 -0.00012 -0.00012 2.05192 A45 2.13270 0.00004 0.00000 0.00012 0.00012 2.13282 A46 2.10373 0.00001 0.00000 0.00003 0.00003 2.10375 A47 2.08733 0.00002 0.00000 0.00006 0.00006 2.08740 A48 2.09184 -0.00002 0.00000 -0.00005 -0.00005 2.09179 A49 2.08892 -0.00000 0.00000 -0.00001 -0.00001 2.08891 A50 2.08054 0.00004 0.00000 0.00012 0.00012 2.08066 A51 2.11369 -0.00004 0.00000 -0.00012 -0.00012 2.11357 A52 2.06120 0.00006 0.00000 0.00018 0.00018 2.06138 A53 1.92645 -0.00009 0.00000 -0.00026 -0.00026 1.92619 A54 1.92385 -0.00028 0.00000 -0.00080 -0.00080 1.92304 A55 1.87319 0.00012 0.00000 0.00034 0.00034 1.87353 A56 1.94163 -0.00023 0.00000 -0.00066 -0.00066 1.94097 A57 1.91479 0.00031 0.00000 0.00087 0.00087 1.91567 A58 1.88213 0.00020 0.00000 0.00057 0.00057 1.88270 A59 1.99429 0.00006 0.00000 0.00016 0.00016 1.99445 A60 1.89590 0.00005 0.00000 0.00015 0.00015 1.89605 A61 1.91497 -0.00020 0.00000 -0.00056 -0.00056 1.91442 A62 1.89749 0.00005 0.00000 0.00014 0.00014 1.89763 A63 1.89221 0.00009 0.00000 0.00026 0.00026 1.89247 A64 1.86462 -0.00006 0.00000 -0.00016 -0.00016 1.86445 A65 1.95077 0.00010 0.00000 0.00027 0.00027 1.95104 A66 1.94773 0.00009 0.00000 0.00024 0.00024 1.94797 A67 1.87713 0.00017 0.00000 0.00048 0.00048 1.87761 D1 1.03774 0.00005 0.00000 0.00015 0.00015 1.03789 D2 3.12491 0.00020 0.00000 0.00057 0.00057 3.12548 D3 -1.05221 0.00029 0.00000 0.00082 0.00082 -1.05139 D4 -3.13215 -0.00011 0.00000 -0.00032 -0.00032 -3.13247 D5 -1.04497 0.00003 0.00000 0.00009 0.00009 -1.04488 D6 1.06109 0.00012 0.00000 0.00034 0.00034 1.06143 D7 -1.09002 -0.00012 0.00000 -0.00033 -0.00033 -1.09035 D8 0.99715 0.00003 0.00000 0.00008 0.00008 0.99723 D9 3.10322 0.00012 0.00000 0.00033 0.00033 3.10355 D10 -2.93060 -0.00004 0.00000 -0.00013 -0.00013 -2.93073 D11 1.21331 0.00017 0.00000 0.00047 0.00047 1.21378 D12 -0.81856 0.00012 0.00000 0.00035 0.00035 -0.81821 D13 -1.24067 -0.00056 0.00000 -0.00158 -0.00158 -1.24225 D14 1.79294 -0.00016 0.00000 -0.00046 -0.00046 1.79248 D15 0.85323 -0.00077 0.00000 -0.00218 -0.00218 0.85105 D16 -2.39635 -0.00037 0.00000 -0.00106 -0.00106 -2.39741 D17 2.95173 -0.00064 0.00000 -0.00182 -0.00182 2.94991 D18 -0.29785 -0.00024 0.00000 -0.00069 -0.00069 -0.29855 D19 0.05122 -0.00012 0.00000 -0.00035 -0.00035 0.05087 D20 -3.09551 -0.00012 0.00000 -0.00035 -0.00035 -3.09586 D21 -0.00856 0.00010 0.00000 0.00029 0.00030 -0.00826 D22 -3.12912 -0.00034 0.00000 -0.00097 -0.00097 -3.13008 D23 -0.00109 0.00017 0.00000 0.00049 0.00049 -0.00059 D24 -3.11783 0.00012 0.00000 0.00034 0.00034 -3.11749 D25 3.13525 0.00036 0.00000 0.00102 0.00102 3.13627 D26 0.01850 0.00031 0.00000 0.00087 0.00087 0.01938 D27 -0.01798 -0.00017 0.00000 -0.00049 -0.00049 -0.01847 D28 3.10315 0.00026 0.00000 0.00074 0.00074 3.10389 D29 3.12891 -0.00036 0.00000 -0.00102 -0.00102 3.12789 D30 -0.03315 0.00007 0.00000 0.00021 0.00021 -0.03294 D31 -3.12853 -0.00028 0.00000 -0.00080 -0.00080 -3.12934 D32 0.00750 -0.00008 0.00000 -0.00024 -0.00024 0.00726 D33 3.07679 0.00026 0.00000 0.00075 0.00075 3.07754 D34 0.04544 -0.00014 0.00000 -0.00040 -0.00040 0.04504 D35 -0.08834 0.00031 0.00000 0.00089 0.00089 -0.08745 D36 -3.11969 -0.00009 0.00000 -0.00026 -0.00026 -3.11995 D37 -3.10099 -0.00022 0.00000 -0.00062 -0.00062 -3.10161 D38 0.04558 -0.00022 0.00000 -0.00062 -0.00062 0.04497 D39 -0.07023 0.00015 0.00000 0.00043 0.00043 -0.06980 D40 3.07634 0.00015 0.00000 0.00043 0.00043 3.07677 D41 -0.15657 0.00062 0.00000 0.00176 0.00176 -0.15481 D42 -3.10634 0.00019 0.00000 0.00053 0.00053 -3.10582 D43 3.00475 0.00020 0.00000 0.00057 0.00057 3.00532 D44 0.05498 -0.00023 0.00000 -0.00067 -0.00067 0.05431 D45 -0.05262 0.00041 0.00000 0.00117 0.00117 -0.05145 D46 3.10776 0.00013 0.00000 0.00037 0.00037 3.10813 D47 -2.99987 -0.00003 0.00000 -0.00009 -0.00009 -2.99997 D48 0.16051 -0.00032 0.00000 -0.00090 -0.00090 0.15961 D49 -0.00343 0.00026 0.00000 0.00075 0.00075 -0.00268 D50 3.11121 0.00100 0.00000 0.00283 0.00283 3.11404 D51 0.02492 -0.00043 0.00000 -0.00122 -0.00122 0.02371 D52 -3.08906 -0.00118 0.00000 -0.00334 -0.00334 -3.09240 D53 -3.13517 -0.00015 0.00000 -0.00042 -0.00042 -3.13559 D54 0.03404 -0.00090 0.00000 -0.00255 -0.00255 0.03149 D55 3.09889 0.00135 0.00000 0.00382 0.00382 3.10271 D56 -0.02328 -0.00020 0.00000 -0.00056 -0.00056 -0.02384 D57 -0.02396 0.00106 0.00000 0.00301 0.00301 -0.02095 D58 3.13706 -0.00048 0.00000 -0.00137 -0.00137 3.13569 D59 -3.13069 -0.00073 0.00000 -0.00206 -0.00206 -3.13275 D60 0.02083 -0.00054 0.00000 -0.00154 -0.00154 0.01928 D61 -0.01599 0.00000 0.00000 0.00001 0.00001 -0.01598 D62 3.13552 0.00019 0.00000 0.00053 0.00053 3.13605 D63 -0.01231 0.00073 0.00000 0.00208 0.00208 -0.01022 D64 -3.12801 0.00002 0.00000 0.00006 0.00006 -3.12795 D65 3.11907 0.00055 0.00000 0.00155 0.00155 3.12062 D66 0.00337 -0.00017 0.00000 -0.00047 -0.00047 0.00289 D67 -0.00380 -0.00034 0.00000 -0.00095 -0.00095 -0.00475 D68 3.12880 -0.00059 0.00000 -0.00168 -0.00168 3.12712 D69 3.11744 0.00128 0.00000 0.00363 0.00363 3.12107 D70 -0.03314 0.00102 0.00000 0.00290 0.00290 -0.03024 D71 1.79893 0.00155 0.00000 0.00439 0.00439 1.80333 D72 -1.32282 -0.00003 0.00000 -0.00007 -0.00007 -1.32290 D73 0.02215 -0.00057 0.00000 -0.00162 -0.00162 0.02053 D74 -3.11028 -0.00031 0.00000 -0.00088 -0.00088 -3.11116 D75 3.13778 0.00015 0.00000 0.00041 0.00041 3.13820 D76 0.00536 0.00041 0.00000 0.00116 0.00116 0.00651 D77 2.03429 -0.00015 0.00000 -0.00041 -0.00041 2.03388 D78 -0.11751 0.00040 0.00000 0.00115 0.00115 -0.11637 D79 -2.16286 0.00025 0.00000 0.00070 0.00070 -2.16215 D80 3.03115 0.00043 0.00000 0.00121 0.00121 3.03235 D81 0.90950 0.00029 0.00000 0.00081 0.00081 0.91031 D82 -1.12301 0.00044 0.00000 0.00124 0.00124 -1.12177 D83 -1.11060 -0.00016 0.00000 -0.00045 -0.00045 -1.11106 D84 3.05093 -0.00030 0.00000 -0.00085 -0.00085 3.05009 D85 1.01843 -0.00015 0.00000 -0.00042 -0.00042 1.01800 D86 0.97047 0.00014 0.00000 0.00041 0.00041 0.97087 D87 -1.15118 0.00001 0.00000 0.00001 0.00001 -1.15117 D88 3.09950 0.00015 0.00000 0.00044 0.00044 3.09993 D89 1.03170 0.00010 0.00000 0.00029 0.00029 1.03199 D90 -1.07119 -0.00024 0.00000 -0.00069 -0.00069 -1.07188 D91 -3.13071 0.00024 0.00000 0.00069 0.00069 -3.13002 D92 1.04959 -0.00010 0.00000 -0.00029 -0.00029 1.04930 D93 -1.10975 0.00025 0.00000 0.00071 0.00071 -1.10905 D94 3.07054 -0.00009 0.00000 -0.00027 -0.00027 3.07027 Item Value Threshold Converged? Maximum Force 0.017634 0.000450 NO RMS Force 0.001330 0.000300 NO Maximum Displacement 0.058584 0.001800 NO RMS Displacement 0.006303 0.001200 NO Predicted change in Energy=-1.020805D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 7.044757 -5.465898 2.385719 2 6 0 6.903972 -6.012584 3.793237 3 8 0 6.883594 -6.526171 1.497425 4 7 0 5.477415 -2.134583 1.879005 5 6 0 3.806003 -3.852461 1.752347 6 6 0 4.743372 -4.775452 1.943483 7 7 0 6.055753 -4.418828 2.095562 8 6 0 6.451375 -3.074347 2.109187 9 1 0 8.003662 -4.993080 2.266907 10 1 0 7.657441 -6.772043 3.962582 11 1 0 7.040264 -5.215045 4.513750 12 1 0 5.927475 -6.460006 3.943770 13 1 0 7.148946 -6.254540 0.628213 14 6 0 4.250653 -2.482209 1.717108 15 8 0 7.615424 -2.784159 2.313545 16 7 0 3.313885 -1.543374 1.479132 17 1 0 4.520307 -5.822887 1.964168 18 8 0 2.490017 -4.194340 1.592460 19 1 0 3.575564 -0.586551 1.567607 20 6 0 1.963846 -1.876162 1.339554 21 6 0 1.576960 -3.207040 1.385651 22 6 0 0.258695 -3.565845 1.192852 23 6 0 1.005207 -0.895196 1.134022 24 6 0 -0.687815 -2.579773 0.969850 25 1 0 -0.006797 -4.605395 1.229766 26 6 0 -0.321934 -1.244916 0.951741 27 8 0 1.424754 0.397878 1.102456 28 1 0 -1.717316 -2.853950 0.831813 29 1 0 -1.052636 -0.471456 0.807282 30 6 0 1.530865 1.036502 -0.162257 31 6 0 0.556230 2.205719 -0.249613 32 1 0 1.357536 0.320985 -0.958374 33 1 0 2.548985 1.399744 -0.256841 34 7 0 0.692557 3.006928 -1.450382 35 1 0 0.703377 2.844382 0.613324 36 1 0 -0.462200 1.837068 -0.197248 37 1 0 0.553954 2.461421 -2.279053 38 1 0 1.599849 3.426664 -1.512751 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.516507 0.000000 3 O 1.392558 2.352645 0.000000 4 N 3.716313 4.553926 4.626985 0.000000 5 C 3.673400 4.292875 4.084762 2.400160 0.000000 6 C 2.443085 3.101657 2.800810 2.741745 1.329326 7 N 1.469243 2.478232 2.341791 2.366252 2.345197 8 C 2.479534 3.416738 3.532160 1.372858 2.780430 9 H 1.075719 2.139717 2.048664 3.834501 4.380197 10 H 2.137263 1.083130 2.595437 5.531712 5.314384 11 H 2.142771 1.083413 3.292692 4.344378 4.465695 12 H 2.159651 1.084616 2.627384 4.814052 4.012764 13 H 1.929155 3.183698 0.948538 4.618717 4.267192 14 C 4.142036 4.879955 4.830556 1.285302 1.441023 15 O 2.742735 3.621930 3.899267 2.276369 3.995986 16 N 5.488852 6.182042 6.129553 2.278221 2.376701 17 H 2.584182 3.010538 2.509499 3.811417 2.106579 18 O 4.794974 5.256655 4.974936 3.639952 1.369037 19 H 6.042569 6.743409 6.799050 2.471924 3.279237 20 C 6.308432 6.894591 6.771368 3.564121 2.733074 21 C 5.999948 6.484181 6.260151 4.075182 2.349396 22 C 7.147291 7.543755 7.262615 5.454755 3.602579 23 C 7.676863 8.249516 8.148336 4.700183 4.119733 24 C 8.374191 8.797212 8.554451 6.247785 4.735655 25 H 7.197298 7.504018 7.158108 6.050042 3.921408 26 C 8.610523 9.111447 8.950366 5.940015 4.947738 27 O 8.222838 8.851901 8.825950 4.841534 4.915088 28 H 9.274202 9.647466 9.375708 7.306043 5.687834 29 H 9.643842 10.145326 10.005979 6.823207 5.994223 30 C 8.898112 9.705968 9.412772 5.458735 5.722230 31 C 10.387476 11.143561 10.923991 6.898355 7.160336 32 H 8.775845 9.667205 9.135197 5.572606 5.546228 33 H 8.621608 9.503244 9.202522 5.062510 5.762168 34 N 11.262987 12.142026 11.743018 7.772697 8.185489 35 H 10.602605 11.269652 11.259839 7.013093 7.468023 36 H 10.787002 11.480482 11.259501 7.440689 7.374904 37 H 11.257575 12.206727 11.623379 7.915375 8.166584 38 H 11.132059 12.057637 11.663534 7.580698 8.277296 6 7 8 9 10 6 C 0.000000 7 N 1.368450 0.000000 8 C 2.416297 1.401546 0.000000 9 H 3.283513 2.038007 2.473056 0.000000 10 H 4.068776 3.404231 4.308436 2.481913 0.000000 11 H 3.474943 2.729625 3.272812 2.454732 1.763218 12 H 2.870710 2.756581 3.886239 3.045372 1.757982 13 H 3.115193 2.591915 3.576803 2.237664 3.412388 14 C 2.356476 2.674342 2.312473 4.548827 5.920391 15 O 3.514382 2.269853 1.216956 2.243265 4.315589 16 N 3.564461 4.020704 3.547491 5.874953 7.236918 17 H 1.071123 2.084764 3.362220 3.593605 3.838771 18 O 2.353405 3.608044 4.148945 5.611875 6.242139 19 H 4.364854 4.595261 3.840928 6.286062 7.788320 20 C 4.061573 4.876515 4.708067 6.859631 7.954052 21 C 3.577325 4.693825 4.929607 6.728228 7.504802 22 C 4.705201 5.928604 6.279373 7.948277 8.525992 23 C 5.448439 6.232861 5.946460 8.188678 9.316131 24 C 5.938582 7.079906 7.246428 9.113077 9.806879 25 H 4.806497 6.126902 6.695182 8.086619 8.420403 26 C 6.253443 7.215049 7.110851 9.224637 10.162908 27 O 6.203539 6.755226 6.191670 8.584894 9.921415 28 H 6.831432 8.029104 8.270899 10.056480 10.631991 29 H 7.308149 8.232291 8.048613 10.227029 11.203515 30 C 6.966574 7.438615 6.802202 9.173538 10.748144 31 C 8.430811 8.923521 8.258073 10.659260 12.197130 32 H 6.771878 7.339319 6.847292 9.100150 10.687173 33 H 6.913017 7.189367 6.390949 8.774452 10.520359 34 N 9.407064 9.822395 9.100352 11.457339 13.169588 35 H 8.726554 9.143259 8.385013 10.837634 12.330943 36 H 8.683669 9.320779 8.788581 11.153196 12.543904 37 H 9.367676 9.835897 9.202225 11.477521 13.216443 38 H 9.439385 9.717342 8.883630 11.233286 13.064735 11 12 13 14 15 11 H 0.000000 12 H 1.764399 0.000000 13 H 4.023651 3.539368 0.000000 14 C 4.803283 4.857224 4.880192 0.000000 15 O 3.328801 4.361038 3.886064 3.430539 0.000000 16 N 6.047807 6.089217 6.134072 1.347434 4.554013 17 H 3.635935 2.510950 2.980075 3.360637 4.351515 18 O 5.502773 4.741099 5.184575 2.459018 5.364547 19 H 6.488980 6.758337 6.765916 2.017824 4.659011 20 C 6.855193 6.595750 6.823596 2.395689 5.806328 21 C 6.607932 6.004394 6.395936 2.789960 6.123958 22 C 7.729029 6.933887 7.417779 4.169513 7.482543 23 C 8.155094 7.942954 8.168472 3.659442 6.975272 24 C 8.900960 8.225721 8.662301 4.995636 8.413743 25 H 7.798544 6.783877 7.367917 4.782395 7.911367 26 C 9.091302 8.672054 9.000836 4.798461 8.199111 27 O 8.641515 8.682059 8.788967 4.081471 7.065161 28 H 9.789108 9.007261 9.498214 6.044716 9.449891 29 H 10.086355 9.717111 10.037035 5.744196 9.096851 30 C 9.555122 9.611830 9.238342 4.828104 7.599270 31 C 10.945321 11.024043 10.761527 6.284379 9.016700 32 H 9.637695 9.534003 8.904787 4.835931 7.714178 33 H 9.310507 9.530740 8.973908 4.675650 7.055546 34 N 11.977691 12.088179 11.479560 7.267988 9.779055 35 H 10.969221 11.178314 11.150604 6.494157 9.074559 36 H 11.323107 11.261324 11.139346 6.673222 9.638871 37 H 12.130231 12.132193 11.309911 7.353527 9.923327 38 H 11.857316 12.093312 11.362302 7.236955 9.455263 16 17 18 19 20 16 N 0.000000 17 H 4.472688 0.000000 18 O 2.778348 2.629146 0.000000 19 H 0.995898 5.335636 3.767647 0.000000 20 C 1.397439 4.743656 2.390558 2.076713 0.000000 21 C 2.406955 3.980028 1.360590 3.300679 1.386738 22 C 3.675123 4.883697 2.352337 4.474176 2.405014 23 C 2.422649 6.109599 3.646804 2.624879 1.386913 24 C 4.164984 6.215383 3.618437 4.744116 2.768223 25 H 4.523835 4.745134 2.556285 5.394307 3.368115 26 C 3.685973 6.740186 4.125129 4.000402 2.402844 27 O 2.734806 7.001636 4.739552 2.410694 2.349063 28 H 5.239238 7.000339 4.480723 5.804917 3.842503 29 H 4.546086 7.812419 5.198727 4.691649 3.369819 30 C 3.539644 7.778795 5.600063 3.131697 3.305529 31 C 4.964768 9.223515 6.934949 4.496158 4.600933 32 H 3.639309 7.502768 5.308242 3.481932 3.236594 33 H 3.501516 7.809314 5.892127 2.885800 3.690857 34 N 6.013207 10.211583 8.021721 5.507547 5.765803 35 H 5.178492 9.566362 7.327646 4.575086 4.939608 36 H 5.338207 9.389994 6.949569 5.029132 4.694202 37 H 6.146507 10.117639 7.939528 5.763423 5.822090 38 H 6.049013 10.303990 8.277344 5.431201 6.032255 21 22 23 24 25 21 C 0.000000 22 C 1.379759 0.000000 23 C 2.394753 2.773645 0.000000 24 C 2.386538 1.384901 2.393966 0.000000 25 H 2.118486 1.073551 3.846933 2.152786 0.000000 26 C 2.764779 2.404574 1.384498 1.384210 3.386654 27 O 3.619227 4.132671 1.359800 3.653346 5.205601 28 H 3.359117 2.131141 3.367519 1.074290 2.480282 29 H 3.838321 3.382824 2.126272 2.145815 4.285058 30 C 4.517277 4.963500 2.384976 4.391087 6.011083 31 C 5.745775 5.956524 3.425156 5.092707 6.992626 32 H 4.241411 4.576317 2.445680 4.039295 5.560447 33 H 4.986489 5.657217 3.095884 5.274296 6.693557 34 N 6.887572 7.097624 4.690785 6.242929 8.100601 35 H 6.162738 6.451713 3.787700 5.611058 7.508896 36 H 5.666283 5.625258 3.375030 4.574002 6.614308 37 H 6.827008 6.961985 4.808283 6.124622 7.909875 38 H 7.239287 7.616703 5.102693 6.890137 8.638094 26 27 28 29 30 26 C 0.000000 27 O 2.402583 0.000000 28 H 2.133182 4.529927 0.000000 29 H 1.073795 2.642031 2.473597 0.000000 30 C 3.143043 1.420774 5.164733 3.144586 0.000000 31 C 3.757832 2.418824 5.651437 3.297384 1.524668 32 H 2.986839 2.063359 4.768616 3.091024 1.084347 33 H 4.086205 2.028625 6.122124 4.195881 1.085108 34 N 4.987741 3.722933 6.735413 4.499100 2.498920 35 H 4.229438 2.597117 6.195036 3.757124 2.134172 36 H 3.292184 2.705751 4.963862 2.585919 2.148124 37 H 4.994211 4.055996 6.564246 4.550644 2.732320 38 H 5.620554 4.005434 7.479751 5.254861 2.746173 31 32 33 34 35 31 C 0.000000 32 H 2.167177 0.000000 33 H 2.149586 1.753688 0.000000 34 N 1.449955 2.810437 2.730184 0.000000 35 H 1.083606 3.043959 2.500087 2.070126 0.000000 36 H 1.084364 2.487821 3.043360 2.066974 1.740769 37 H 2.045487 2.640341 3.032597 1.001740 2.921442 38 H 2.043371 3.164062 2.566432 1.001622 2.379686 36 37 38 36 H 0.000000 37 H 2.399229 0.000000 38 H 2.917089 1.616418 0.000000 Stoichiometry C14H16N4O4 Framework group C1[X(C14H16N4O4)] Deg. of freedom 108 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.863978 -0.386204 0.275798 2 6 0 5.514563 0.263399 -0.930249 3 8 0 5.215241 0.354491 1.401499 4 7 0 1.419538 -1.638947 -0.338568 5 6 0 1.367779 0.723836 0.080174 6 6 0 2.685363 0.719201 0.256405 7 7 0 3.400894 -0.442764 0.153896 8 6 0 2.784362 -1.653256 -0.190965 9 1 0 5.182699 -1.410070 0.361168 10 1 0 6.589625 0.273729 -0.798691 11 1 0 5.275100 -0.298111 -1.825317 12 1 0 5.175385 1.286052 -1.054870 13 1 0 4.981288 -0.127913 2.183981 14 6 0 0.754794 -0.545310 -0.219933 15 8 0 3.455387 -2.657361 -0.340898 16 7 0 -0.585713 -0.557761 -0.355816 17 1 0 3.233361 1.605482 0.504417 18 8 0 0.637797 1.877208 0.185635 19 1 0 -1.016762 -1.395520 -0.678569 20 6 0 -1.339848 0.616009 -0.275954 21 6 0 -0.709993 1.818127 0.009069 22 6 0 -1.439280 2.980839 0.150408 23 6 0 -2.714728 0.593893 -0.456904 24 6 0 -2.813907 2.944437 -0.013982 25 1 0 -0.921562 3.893814 0.376146 26 6 0 -3.453353 1.757908 -0.329095 27 8 0 -3.292767 -0.603523 -0.741725 28 1 0 -3.384038 3.849806 0.082759 29 1 0 -4.515127 1.724714 -0.485839 30 6 0 -3.989628 -1.274754 0.298674 31 6 0 -5.468654 -1.401451 -0.049239 32 1 0 -3.851136 -0.752864 1.239025 33 1 0 -3.550225 -2.261945 0.397867 34 7 0 -6.235296 -2.198958 0.888103 35 1 0 -5.555918 -1.843396 -1.034770 36 1 0 -5.916202 -0.415425 -0.106669 37 1 0 -6.194752 -1.823415 1.815900 38 1 0 -5.901667 -3.142505 0.928819 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6024495 0.1333474 0.1138363 Standard basis: 6-31G(d) (6D, 7F) There are 362 symmetry adapted cartesian basis functions of A symmetry. There are 362 symmetry adapted basis functions of A symmetry. 362 basis functions, 680 primitive gaussians, 362 cartesian basis functions 80 alpha electrons 80 beta electrons nuclear repulsion energy 1791.3329894893 Hartrees. NAtoms= 38 NActive= 38 NUniq= 38 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 362 RedAO= T EigKep= 2.98D-04 NBF= 362 NBsUse= 362 1.00D-06 EigRej= -1.00D+00 NBFU= 362 Initial guess from the checkpoint file: "gau.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 0.000587 0.000061 -0.000082 Ang= 0.07 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1056.70334336 A.U. after 12 cycles NFock= 12 Conv=0.50D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001304122 -0.000509487 -0.000512268 2 6 0.000144301 0.000750062 0.000347707 3 8 -0.000882015 0.000099571 0.000317493 4 7 0.005182194 -0.001977904 0.001764175 5 6 -0.000045640 0.000275323 0.000117862 6 6 0.000034545 0.000452183 -0.000992704 7 7 0.002206406 0.004674958 0.002385720 8 6 0.021060319 0.005451508 0.003736473 9 1 -0.000071916 0.000194099 -0.000501634 10 1 -0.000100391 -0.000076035 -0.000071533 11 1 -0.000105191 0.000010662 -0.000046680 12 1 0.000095559 -0.000314333 -0.000128882 13 1 0.000220039 -0.000061672 -0.000029867 14 6 -0.000748955 -0.000912821 -0.001946526 15 8 -0.029143409 -0.007992618 -0.005136635 16 7 -0.000010594 -0.000087849 0.003065658 17 1 0.000119029 0.000048963 -0.000106112 18 8 0.000589701 -0.000129033 -0.000123069 19 1 0.000155771 0.000095231 -0.000678443 20 6 -0.000263466 -0.000067152 0.000561516 21 6 0.000082772 0.000130792 -0.001386517 22 6 -0.000056450 0.000035411 0.000598593 23 6 0.000626582 -0.000178516 -0.004657111 24 6 -0.000410736 0.000143168 0.002564933 25 1 0.000066093 -0.000029332 -0.000382129 26 6 0.000007562 0.000043088 0.000303285 27 8 -0.000031652 -0.000585063 0.001313603 28 1 0.000058562 -0.000008820 -0.000354059 29 1 0.000015080 -0.000035693 -0.000177857 30 6 0.000504898 0.000912591 -0.000197552 31 6 -0.000071975 0.000236135 -0.000153124 32 1 -0.000504123 -0.000118684 0.000207101 33 1 0.000035031 -0.000144434 0.000147004 34 7 0.000477090 -0.000559266 -0.000250034 35 1 -0.000105685 0.000016968 0.000008489 36 1 0.000051925 -0.000108387 0.000226759 37 1 -0.000371357 0.000092039 0.000019121 38 1 -0.000114027 0.000234346 0.000147245 ------------------------------------------------------------------- Cartesian Forces: Max 0.029143409 RMS 0.003688235 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.030644853 RMS 0.002265747 Search for a local minimum. Step number 51 out of a maximum of 211 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 24 25 26 27 28 29 38 39 40 41 42 43 44 45 46 47 48 49 50 51 31 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -1 0 1 ITU= 1 1 1 0 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00513490 RMS(Int)= 0.00000480 Iteration 2 RMS(Cart)= 0.00000948 RMS(Int)= 0.00000057 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000057 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86578 -0.00004 0.00000 -0.00007 -0.00007 2.86571 R2 2.63155 -0.00014 0.00000 -0.00022 -0.00022 2.63133 R3 2.77647 0.00022 0.00000 0.00035 0.00035 2.77682 R4 2.03281 0.00008 0.00000 0.00013 0.00013 2.03294 R5 2.04682 -0.00003 0.00000 -0.00005 -0.00005 2.04677 R6 2.04735 -0.00004 0.00000 -0.00006 -0.00006 2.04729 R7 2.04963 0.00003 0.00000 0.00004 0.00004 2.04967 R8 1.79248 0.00007 0.00000 0.00012 0.00012 1.79259 R9 2.59432 -0.00517 0.00000 -0.00844 -0.00844 2.58589 R10 2.42887 0.00058 0.00000 0.00094 0.00094 2.42981 R11 2.51206 -0.00046 0.00000 -0.00075 -0.00075 2.51131 R12 2.72314 -0.00071 0.00000 -0.00115 -0.00115 2.72198 R13 2.58710 -0.00045 0.00000 -0.00074 -0.00074 2.58636 R14 2.58600 -0.00035 0.00000 -0.00057 -0.00057 2.58543 R15 2.02413 -0.00007 0.00000 -0.00012 -0.00012 2.02401 R16 2.64854 -0.00563 0.00000 -0.00919 -0.00919 2.63935 R17 2.29971 -0.03064 0.00000 -0.05000 -0.05000 2.24971 R18 2.54628 -0.00047 0.00000 -0.00077 -0.00077 2.54551 R19 1.88197 0.00007 0.00000 0.00012 0.00012 1.88209 R20 2.64078 0.00008 0.00000 0.00013 0.00013 2.64090 R21 2.57114 0.00023 0.00000 0.00037 0.00037 2.57151 R22 2.62055 -0.00005 0.00000 -0.00008 -0.00008 2.62048 R23 2.62089 -0.00005 0.00000 -0.00008 -0.00008 2.62080 R24 2.60737 -0.00006 0.00000 -0.00009 -0.00009 2.60727 R25 2.61708 0.00001 0.00000 0.00001 0.00001 2.61709 R26 2.02872 -0.00000 0.00000 -0.00000 -0.00000 2.02872 R27 2.61632 -0.00002 0.00000 -0.00003 -0.00003 2.61629 R28 2.56965 -0.00010 0.00000 -0.00016 -0.00016 2.56949 R29 2.61578 0.00002 0.00000 0.00004 0.00004 2.61582 R30 2.03011 -0.00001 0.00000 -0.00001 -0.00001 2.03010 R31 2.02918 -0.00001 0.00000 -0.00002 -0.00002 2.02916 R32 2.68487 0.00011 0.00000 0.00017 0.00017 2.68505 R33 2.88121 0.00002 0.00000 0.00003 0.00003 2.88123 R34 2.04912 0.00001 0.00000 0.00001 0.00001 2.04913 R35 2.05056 -0.00003 0.00000 -0.00005 -0.00005 2.05051 R36 2.74002 -0.00006 0.00000 -0.00010 -0.00010 2.73992 R37 2.04772 0.00000 0.00000 0.00000 0.00000 2.04772 R38 2.04915 -0.00000 0.00000 -0.00000 -0.00000 2.04915 R39 1.89301 -0.00001 0.00000 -0.00002 -0.00002 1.89299 R40 1.89279 -0.00001 0.00000 -0.00002 -0.00002 1.89277 A1 1.88265 0.00003 0.00000 0.00005 0.00005 1.88270 A2 1.95812 -0.00012 0.00000 -0.00019 -0.00019 1.95793 A3 1.92166 0.00014 0.00000 0.00023 0.00023 1.92189 A4 1.91636 -0.00011 0.00000 -0.00018 -0.00018 1.91618 A5 1.94697 0.00015 0.00000 0.00025 0.00025 1.94722 A6 1.83899 -0.00009 0.00000 -0.00015 -0.00015 1.83884 A7 1.91059 -0.00005 0.00000 -0.00009 -0.00009 1.91051 A8 1.91792 0.00004 0.00000 0.00007 0.00007 1.91799 A9 1.94025 -0.00006 0.00000 -0.00010 -0.00010 1.94015 A10 1.90146 0.00009 0.00000 0.00015 0.00015 1.90161 A11 1.89162 -0.00011 0.00000 -0.00018 -0.00018 1.89145 A12 1.90141 0.00009 0.00000 0.00015 0.00015 1.90156 A13 1.91148 0.00003 0.00000 0.00005 0.00005 1.91153 A14 2.10960 -0.00094 0.00000 -0.00154 -0.00154 2.10806 A15 2.03327 -0.00060 0.00000 -0.00097 -0.00098 2.03229 A16 2.11908 0.00036 0.00000 0.00059 0.00059 2.11967 A17 2.13083 0.00024 0.00000 0.00039 0.00039 2.13121 A18 2.10748 -0.00049 0.00000 -0.00080 -0.00081 2.10668 A19 2.13519 0.00034 0.00000 0.00055 0.00055 2.13574 A20 2.04027 0.00016 0.00000 0.00026 0.00026 2.04053 A21 2.07348 0.00082 0.00000 0.00133 0.00133 2.07481 A22 2.08485 -0.00046 0.00000 -0.00076 -0.00076 2.08409 A23 2.11974 -0.00031 0.00000 -0.00051 -0.00051 2.11923 A24 2.04291 0.00273 0.00000 0.00445 0.00446 2.04737 A25 2.14542 -0.00056 0.00000 -0.00091 -0.00091 2.14452 A26 2.09483 -0.00217 0.00000 -0.00355 -0.00355 2.09129 A27 2.15150 -0.00038 0.00000 -0.00061 -0.00062 2.15088 A28 2.09135 0.00017 0.00000 0.00028 0.00028 2.09163 A29 2.04018 0.00021 0.00000 0.00035 0.00035 2.04053 A30 2.06128 0.00011 0.00000 0.00018 0.00018 2.06146 A31 2.12158 -0.00013 0.00000 -0.00022 -0.00022 2.12136 A32 2.08462 0.00009 0.00000 0.00015 0.00015 2.08478 A33 2.07329 -0.00019 0.00000 -0.00031 -0.00031 2.07298 A34 2.08835 -0.00005 0.00000 -0.00008 -0.00008 2.08827 A35 2.11078 0.00001 0.00000 0.00001 0.00001 2.11079 A36 2.08392 0.00005 0.00000 0.00008 0.00008 2.08400 A37 2.11092 -0.00006 0.00000 -0.00010 -0.00010 2.11082 A38 2.06429 0.00005 0.00000 0.00008 0.00008 2.06437 A39 2.10771 0.00003 0.00000 0.00005 0.00005 2.10775 A40 2.08327 -0.00004 0.00000 -0.00006 -0.00006 2.08320 A41 2.07520 0.00002 0.00000 0.00002 0.00002 2.07523 A42 2.12467 0.00002 0.00000 0.00004 0.00004 2.12471 A43 2.09835 -0.00003 0.00000 -0.00005 -0.00005 2.09829 A44 2.05192 -0.00005 0.00000 -0.00008 -0.00008 2.05183 A45 2.13282 0.00010 0.00000 0.00016 0.00016 2.13298 A46 2.10375 0.00002 0.00000 0.00003 0.00003 2.10379 A47 2.08740 0.00001 0.00000 0.00001 0.00001 2.08741 A48 2.09179 -0.00001 0.00000 -0.00002 -0.00002 2.09177 A49 2.08891 -0.00000 0.00000 -0.00000 -0.00000 2.08891 A50 2.08066 0.00003 0.00000 0.00005 0.00005 2.08071 A51 2.11357 -0.00003 0.00000 -0.00005 -0.00005 2.11352 A52 2.06138 0.00010 0.00000 0.00016 0.00016 2.06154 A53 1.92619 -0.00008 0.00000 -0.00012 -0.00012 1.92607 A54 1.92304 -0.00023 0.00000 -0.00037 -0.00037 1.92267 A55 1.87353 0.00009 0.00000 0.00015 0.00015 1.87368 A56 1.94097 -0.00019 0.00000 -0.00031 -0.00031 1.94066 A57 1.91567 0.00025 0.00000 0.00040 0.00040 1.91607 A58 1.88270 0.00017 0.00000 0.00028 0.00028 1.88298 A59 1.99445 0.00004 0.00000 0.00007 0.00007 1.99453 A60 1.89605 0.00005 0.00000 0.00008 0.00008 1.89613 A61 1.91442 -0.00016 0.00000 -0.00026 -0.00026 1.91416 A62 1.89763 0.00004 0.00000 0.00007 0.00007 1.89771 A63 1.89247 0.00007 0.00000 0.00011 0.00011 1.89258 A64 1.86445 -0.00005 0.00000 -0.00009 -0.00009 1.86436 A65 1.95104 0.00009 0.00000 0.00015 0.00015 1.95119 A66 1.94797 0.00009 0.00000 0.00014 0.00014 1.94811 A67 1.87761 0.00015 0.00000 0.00025 0.00025 1.87786 D1 1.03789 0.00012 0.00000 0.00020 0.00020 1.03809 D2 3.12548 0.00023 0.00000 0.00037 0.00037 3.12585 D3 -1.05139 0.00033 0.00000 0.00054 0.00054 -1.05085 D4 -3.13247 -0.00007 0.00000 -0.00011 -0.00011 -3.13258 D5 -1.04488 0.00004 0.00000 0.00006 0.00006 -1.04482 D6 1.06143 0.00014 0.00000 0.00023 0.00023 1.06166 D7 -1.09035 -0.00017 0.00000 -0.00027 -0.00027 -1.09062 D8 0.99723 -0.00006 0.00000 -0.00010 -0.00010 0.99713 D9 3.10355 0.00004 0.00000 0.00007 0.00007 3.10362 D10 -2.93073 -0.00004 0.00000 -0.00006 -0.00006 -2.93079 D11 1.21378 0.00016 0.00000 0.00025 0.00025 1.21403 D12 -0.81821 0.00025 0.00000 0.00041 0.00041 -0.81780 D13 -1.24225 -0.00055 0.00000 -0.00090 -0.00090 -1.24315 D14 1.79248 -0.00019 0.00000 -0.00030 -0.00030 1.79217 D15 0.85105 -0.00066 0.00000 -0.00108 -0.00108 0.84997 D16 -2.39741 -0.00030 0.00000 -0.00049 -0.00049 -2.39790 D17 2.94991 -0.00060 0.00000 -0.00098 -0.00098 2.94894 D18 -0.29855 -0.00023 0.00000 -0.00038 -0.00038 -0.29893 D19 0.05087 -0.00012 0.00000 -0.00020 -0.00020 0.05067 D20 -3.09586 -0.00019 0.00000 -0.00030 -0.00030 -3.09617 D21 -0.00826 0.00018 0.00000 0.00029 0.00029 -0.00798 D22 -3.13008 -0.00021 0.00000 -0.00034 -0.00034 -3.13042 D23 -0.00059 0.00012 0.00000 0.00020 0.00020 -0.00039 D24 -3.11749 0.00005 0.00000 0.00008 0.00008 -3.11741 D25 3.13627 0.00034 0.00000 0.00055 0.00055 3.13683 D26 0.01938 0.00026 0.00000 0.00043 0.00043 0.01980 D27 -0.01847 -0.00010 0.00000 -0.00016 -0.00016 -0.01863 D28 3.10389 0.00028 0.00000 0.00045 0.00045 3.10434 D29 3.12789 -0.00031 0.00000 -0.00051 -0.00051 3.12737 D30 -0.03294 0.00006 0.00000 0.00010 0.00010 -0.03284 D31 -3.12934 -0.00031 0.00000 -0.00051 -0.00051 -3.12984 D32 0.00726 -0.00009 0.00000 -0.00014 -0.00014 0.00712 D33 3.07754 0.00016 0.00000 0.00026 0.00026 3.07779 D34 0.04504 -0.00021 0.00000 -0.00034 -0.00034 0.04470 D35 -0.08745 0.00023 0.00000 0.00038 0.00038 -0.08707 D36 -3.11995 -0.00013 0.00000 -0.00021 -0.00021 -3.12017 D37 -3.10161 -0.00032 0.00000 -0.00053 -0.00053 -3.10214 D38 0.04497 -0.00027 0.00000 -0.00044 -0.00044 0.04453 D39 -0.06980 0.00012 0.00000 0.00020 0.00020 -0.06961 D40 3.07677 0.00018 0.00000 0.00029 0.00029 3.07706 D41 -0.15481 0.00057 0.00000 0.00093 0.00093 -0.15388 D42 -3.10582 0.00013 0.00000 0.00022 0.00022 -3.10560 D43 3.00532 0.00022 0.00000 0.00035 0.00035 3.00568 D44 0.05431 -0.00022 0.00000 -0.00036 -0.00036 0.05395 D45 -0.05145 0.00040 0.00000 0.00065 0.00065 -0.05079 D46 3.10813 0.00013 0.00000 0.00021 0.00021 3.10834 D47 -2.99997 -0.00004 0.00000 -0.00007 -0.00007 -3.00004 D48 0.15961 -0.00031 0.00000 -0.00051 -0.00051 0.15910 D49 -0.00268 0.00026 0.00000 0.00042 0.00042 -0.00226 D50 3.11404 0.00092 0.00000 0.00151 0.00151 3.11555 D51 0.02371 -0.00041 0.00000 -0.00068 -0.00068 0.02303 D52 -3.09240 -0.00110 0.00000 -0.00179 -0.00179 -3.09418 D53 -3.13559 -0.00015 0.00000 -0.00024 -0.00024 -3.13583 D54 0.03149 -0.00083 0.00000 -0.00135 -0.00135 0.03014 D55 3.10271 0.00124 0.00000 0.00203 0.00203 3.10473 D56 -0.02384 -0.00017 0.00000 -0.00027 -0.00027 -0.02411 D57 -0.02095 0.00097 0.00000 0.00159 0.00159 -0.01936 D58 3.13569 -0.00044 0.00000 -0.00071 -0.00071 3.13498 D59 -3.13275 -0.00064 0.00000 -0.00105 -0.00105 -3.13379 D60 0.01928 -0.00049 0.00000 -0.00080 -0.00080 0.01848 D61 -0.01598 0.00002 0.00000 0.00003 0.00003 -0.01594 D62 3.13605 0.00017 0.00000 0.00028 0.00028 3.13633 D63 -0.01022 0.00065 0.00000 0.00107 0.00107 -0.00916 D64 -3.12795 0.00001 0.00000 0.00002 0.00002 -3.12794 D65 3.12062 0.00050 0.00000 0.00082 0.00082 3.12144 D66 0.00289 -0.00014 0.00000 -0.00023 -0.00023 0.00266 D67 -0.00475 -0.00031 0.00000 -0.00051 -0.00051 -0.00526 D68 3.12712 -0.00054 0.00000 -0.00087 -0.00087 3.12625 D69 3.12107 0.00116 0.00000 0.00190 0.00190 3.12297 D70 -0.03024 0.00094 0.00000 0.00153 0.00153 -0.02870 D71 1.80333 0.00148 0.00000 0.00241 0.00241 1.80574 D72 -1.32290 0.00004 0.00000 0.00007 0.00007 -1.32283 D73 0.02053 -0.00051 0.00000 -0.00083 -0.00083 0.01970 D74 -3.11116 -0.00028 0.00000 -0.00046 -0.00046 -3.11162 D75 3.13820 0.00014 0.00000 0.00022 0.00022 3.13842 D76 0.00651 0.00036 0.00000 0.00059 0.00059 0.00710 D77 2.03388 -0.00007 0.00000 -0.00012 -0.00012 2.03376 D78 -0.11637 0.00037 0.00000 0.00061 0.00061 -0.11576 D79 -2.16215 0.00024 0.00000 0.00039 0.00039 -2.16176 D80 3.03235 0.00037 0.00000 0.00060 0.00060 3.03295 D81 0.91031 0.00024 0.00000 0.00039 0.00039 0.91070 D82 -1.12177 0.00036 0.00000 0.00059 0.00059 -1.12118 D83 -1.11106 -0.00011 0.00000 -0.00017 -0.00017 -1.11123 D84 3.05009 -0.00023 0.00000 -0.00038 -0.00038 3.04971 D85 1.01800 -0.00011 0.00000 -0.00018 -0.00018 1.01782 D86 0.97087 0.00015 0.00000 0.00024 0.00024 0.97111 D87 -1.15117 0.00002 0.00000 0.00003 0.00003 -1.15114 D88 3.09993 0.00014 0.00000 0.00023 0.00023 3.10017 D89 1.03199 0.00010 0.00000 0.00016 0.00016 1.03216 D90 -1.07188 -0.00022 0.00000 -0.00036 -0.00036 -1.07223 D91 -3.13002 0.00023 0.00000 0.00037 0.00037 -3.12965 D92 1.04930 -0.00009 0.00000 -0.00015 -0.00015 1.04915 D93 -1.10905 0.00022 0.00000 0.00037 0.00037 -1.10868 D94 3.07027 -0.00010 0.00000 -0.00016 -0.00016 3.07012 Item Value Threshold Converged? Maximum Force 0.030645 0.000450 NO RMS Force 0.002266 0.000300 NO Maximum Displacement 0.056665 0.001800 NO RMS Displacement 0.005136 0.001200 NO Predicted change in Energy=-6.347223D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 7.046050 -5.463188 2.386640 2 6 0 6.906645 -6.008914 3.794628 3 8 0 6.886899 -6.524431 1.499326 4 7 0 5.478207 -2.138721 1.878982 5 6 0 3.805458 -3.854492 1.751117 6 6 0 4.742813 -4.776775 1.942986 7 7 0 6.054363 -4.418577 2.095833 8 6 0 6.446320 -3.078082 2.108887 9 1 0 8.003783 -4.988026 2.267134 10 1 0 7.661834 -6.766516 3.964471 11 1 0 7.041063 -5.210467 4.514440 12 1 0 5.931238 -6.458656 3.945472 13 1 0 7.151498 -6.252990 0.629758 14 6 0 4.250705 -2.485073 1.716007 15 8 0 7.585439 -2.796254 2.309551 16 7 0 3.315135 -1.545654 1.477931 17 1 0 4.520754 -5.824354 1.963837 18 8 0 2.489834 -4.196045 1.590919 19 1 0 3.577592 -0.588961 1.566200 20 6 0 1.964889 -1.877567 1.337606 21 6 0 1.577168 -3.208152 1.383930 22 6 0 0.258517 -3.566090 1.192527 23 6 0 1.007019 -0.896000 1.131657 24 6 0 -0.687550 -2.579329 0.970658 25 1 0 -0.007655 -4.605451 1.229838 26 6 0 -0.320583 -1.244771 0.951051 27 8 0 1.427448 0.396716 1.100762 28 1 0 -1.717388 -2.852759 0.833716 29 1 0 -1.050875 -0.470854 0.807040 30 6 0 1.532123 1.036789 -0.163441 31 6 0 0.558047 2.206709 -0.247830 32 1 0 1.356384 0.322177 -0.959850 33 1 0 2.550422 1.399079 -0.259462 34 7 0 0.692398 3.008912 -1.448095 35 1 0 0.707115 2.844472 0.615445 36 1 0 -0.460413 1.838395 -0.193732 37 1 0 0.551653 2.464415 -2.277053 38 1 0 1.599652 3.428487 -1.511886 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.516469 0.000000 3 O 1.392441 2.352564 0.000000 4 N 3.710516 4.548464 4.622013 0.000000 5 C 3.673313 4.293580 4.085003 2.399647 0.000000 6 C 2.443951 3.103049 2.801472 2.739385 1.328930 7 N 1.469431 2.478197 2.341701 2.361508 2.344055 8 C 2.474986 3.412242 3.527464 1.368393 2.775782 9 H 1.075785 2.139898 2.048781 3.827236 4.379168 10 H 2.137148 1.083106 2.595394 5.525756 5.315116 11 H 2.142762 1.083382 3.292595 4.338639 4.465844 12 H 2.159565 1.084638 2.627023 4.810141 4.014450 13 H 1.929130 3.183697 0.948600 4.613857 4.266875 14 C 4.139188 4.877718 4.828342 1.285800 1.440412 15 O 2.722025 3.603803 3.878624 2.249037 3.964841 16 N 5.485668 6.179540 6.127493 2.278475 2.376085 17 H 2.585793 3.013027 2.510881 3.808912 2.106480 18 O 4.795616 5.258426 4.976340 3.639496 1.368645 19 H 6.038329 6.739761 6.796013 2.472231 3.278690 20 C 6.306770 6.893905 6.770944 3.564364 2.732566 21 C 5.999940 6.485295 6.261331 4.075151 2.349012 22 C 7.148112 7.545590 7.265078 5.454701 3.602221 23 C 7.674900 8.248569 8.147847 4.700465 4.119183 24 C 8.374378 8.798218 8.556611 6.247859 4.735216 25 H 7.199213 7.507023 7.161703 6.049861 3.921161 26 C 8.609486 9.111301 8.951157 5.940216 4.947218 27 O 8.219529 8.849328 8.824213 4.841768 4.914332 28 H 9.274900 9.648951 9.378591 7.306094 5.687435 29 H 9.642548 10.144846 10.006663 6.823470 5.993685 30 C 8.896966 9.705345 9.413313 5.461403 5.723479 31 C 10.385661 11.141931 10.924273 6.900295 7.160979 32 H 8.777343 9.669186 9.138391 5.577132 5.549042 33 H 8.619933 9.502141 9.202195 5.065658 5.763467 34 N 11.262796 12.141837 11.744947 7.776344 8.187333 35 H 10.598889 11.266047 11.258211 7.013705 7.467636 36 H 10.785102 11.478711 11.259943 7.441828 7.374894 37 H 11.259401 12.208543 11.627370 7.920379 8.169576 38 H 11.132100 12.057686 11.665460 7.585181 8.279767 6 7 8 9 10 6 C 0.000000 7 N 1.368149 0.000000 8 C 2.411435 1.396685 0.000000 9 H 3.283844 2.038102 2.469539 0.000000 10 H 4.070155 3.404202 4.304093 2.482118 0.000000 11 H 3.475977 2.729529 3.269170 2.454933 1.763268 12 H 2.872460 2.756492 3.881576 3.045491 1.757869 13 H 3.115372 2.591941 3.572834 2.237750 3.412398 14 C 2.354907 2.671308 2.307973 4.544680 5.917952 15 O 3.483871 2.240937 1.190497 2.231742 4.302043 16 N 3.562960 4.017319 3.542705 5.869939 7.234229 17 H 1.071059 2.084608 3.357210 3.594848 3.841431 18 O 2.353107 3.606983 4.143901 5.611429 6.244250 19 H 4.363198 4.591390 3.836643 6.279670 7.784275 20 C 4.060634 4.873954 4.703119 6.856181 7.953454 21 C 3.576930 4.692249 4.924543 6.726766 7.506285 22 C 4.705089 5.927439 6.274295 7.947694 8.528512 23 C 5.447461 6.230078 5.941587 8.184663 9.315276 24 C 5.938268 7.078293 7.241299 9.111637 9.808550 25 H 4.806753 6.126412 6.690245 8.087366 8.424339 26 C 6.252757 7.212732 7.105814 9.221665 10.163137 27 O 6.202096 6.751707 6.187052 8.579281 9.918685 28 H 6.831289 8.027754 8.265770 10.055607 10.634328 29 H 7.307403 8.229818 8.043654 10.223676 11.203394 30 C 6.967287 7.437472 6.800365 9.169977 10.747306 31 C 8.430955 8.921696 8.255598 10.654964 12.195329 32 H 6.774486 7.340500 6.847361 9.099428 10.689116 33 H 6.913648 7.188194 6.389998 8.770288 10.518797 34 N 9.408625 9.822306 9.100068 11.454707 13.169203 35 H 8.725401 9.139829 8.381258 10.831319 12.327011 36 H 8.683294 9.318482 8.785031 11.148924 12.542171 37 H 9.370666 9.837556 9.203414 11.477053 13.218222 38 H 9.441500 9.717844 8.884572 11.230832 13.064403 11 12 13 14 15 11 H 0.000000 12 H 1.764486 0.000000 13 H 4.023656 3.539109 0.000000 14 C 4.800531 4.856343 4.877678 0.000000 15 O 3.314560 4.338871 3.867690 3.401408 0.000000 16 N 6.044318 6.088541 6.131565 1.347026 4.526708 17 H 3.637910 2.513699 2.980656 3.359337 4.322175 18 O 5.503609 4.744111 5.185168 2.458402 5.333013 19 H 6.484294 6.756767 6.762467 2.017613 4.635466 20 C 6.853323 6.596913 6.822484 2.395246 5.777477 21 C 6.607837 6.007095 6.396324 2.789429 6.093090 22 C 7.729296 6.937248 7.419524 4.168956 7.451455 23 C 8.152763 7.944094 8.167244 3.658978 6.947950 24 C 8.900153 8.228429 8.663871 4.995076 8.383437 25 H 7.799941 6.788187 7.370750 4.781840 7.879977 26 C 9.089462 8.673893 9.000971 4.797935 8.170545 27 O 8.637498 8.681741 8.786648 4.080933 7.041099 28 H 9.788615 9.010382 9.500543 6.044151 9.419335 29 H 10.084057 9.718715 10.037103 5.743696 9.069230 30 C 9.552968 9.613380 9.238366 4.829754 7.579613 31 C 10.941811 11.024678 10.761518 6.285316 8.997448 32 H 9.638131 9.537880 8.907470 4.839210 7.695110 33 H 9.308174 9.531809 8.973003 4.677615 7.039321 34 N 11.975624 12.090114 11.481301 7.270279 9.763907 35 H 10.963718 11.177152 11.148726 6.494021 9.055337 36 H 11.319253 11.261761 11.139562 6.673388 9.616763 37 H 12.130154 12.135936 11.313737 7.356965 9.908870 38 H 11.855678 12.095494 11.364006 7.239998 9.443539 16 17 18 19 20 16 N 0.000000 17 H 4.471789 0.000000 18 O 2.778211 2.629657 0.000000 19 H 0.995961 5.334512 3.767610 0.000000 20 C 1.397506 4.743600 2.390621 2.076915 0.000000 21 C 2.406920 3.980641 1.360785 3.300770 1.386697 22 C 3.675124 4.884808 2.352517 4.474281 2.404966 23 C 2.422676 6.109627 3.646911 2.625062 1.386869 24 C 4.165009 6.216351 3.618599 4.744225 2.768131 25 H 4.523808 4.746680 2.556452 5.394379 3.368069 26 C 3.685998 6.740687 4.125274 4.000534 2.402757 27 O 2.734671 7.001083 4.739448 2.410666 2.348894 28 H 5.239258 7.001569 4.480903 5.805009 3.842404 29 H 4.546134 7.812886 5.198858 4.691799 3.369744 30 C 3.541503 7.780264 5.601566 3.133475 3.306645 31 C 4.965886 9.224560 6.935997 4.497125 4.601536 32 H 3.642564 7.506066 5.310881 3.484948 3.238435 33 H 3.503538 7.810458 5.893470 2.887979 3.691868 34 N 6.015352 10.213921 8.023577 5.509538 5.766893 35 H 5.178693 9.566115 7.327927 4.575154 4.939754 36 H 5.338634 9.390679 6.950065 5.029404 4.694195 37 H 6.149584 10.121393 7.942258 5.766281 5.823728 38 H 6.051774 10.306724 8.279692 5.433852 6.033839 21 22 23 24 25 21 C 0.000000 22 C 1.379709 0.000000 23 C 2.394736 2.773688 0.000000 24 C 2.386453 1.384905 2.393968 0.000000 25 H 2.118455 1.073550 3.846977 2.152812 0.000000 26 C 2.764726 2.404618 1.384481 1.384230 3.386711 27 O 3.619071 4.132633 1.359717 3.653353 5.205560 28 H 3.359039 2.131146 3.367502 1.074283 2.480328 29 H 3.838256 3.382838 2.126276 2.145797 4.285085 30 C 4.518397 4.964596 2.385097 4.391975 6.012238 31 C 5.746475 5.957311 3.425107 5.093367 6.993500 32 H 4.243262 4.577844 2.445488 4.040206 5.562090 33 H 4.987438 5.658092 3.095916 5.274978 6.694487 34 N 6.888764 7.098718 4.690676 6.243642 8.101847 35 H 6.162939 6.452098 3.787815 5.611496 7.509309 36 H 5.666427 5.625569 3.374452 4.574241 6.614732 37 H 6.828798 6.963541 4.808227 6.125570 7.911643 38 H 7.240941 7.618176 5.103011 6.891167 8.639713 26 27 28 29 30 26 C 0.000000 27 O 2.402604 0.000000 28 H 2.133180 4.529945 0.000000 29 H 1.073784 2.642165 2.473545 0.000000 30 C 3.143268 1.420866 5.165485 3.144312 0.000000 31 C 3.757928 2.418808 5.652041 3.297078 1.524684 32 H 2.986484 2.063184 4.769190 3.089610 1.084353 33 H 4.086314 2.028796 6.122694 4.195643 1.085084 34 N 4.987570 3.722975 6.735943 4.498156 2.498949 35 H 4.229741 2.597291 6.195506 3.757476 2.134249 36 H 3.291807 2.705212 4.964128 2.585115 2.147951 37 H 4.993947 4.056110 6.564889 4.549233 2.732543 38 H 5.620739 4.005898 7.480552 5.254291 2.746467 31 32 33 34 35 31 C 0.000000 32 H 2.166974 0.000000 33 H 2.149875 1.753850 0.000000 34 N 1.449903 2.810304 2.730689 0.000000 35 H 1.083608 3.043859 2.500481 2.070134 0.000000 36 H 1.084363 2.487289 3.043427 2.067006 1.740713 37 H 2.045532 2.640416 3.033264 1.001727 2.921499 38 H 2.043409 3.164346 2.567299 1.001610 2.379755 36 37 38 36 H 0.000000 37 H 2.399251 0.000000 38 H 2.917155 1.616545 0.000000 Stoichiometry C14H16N4O4 Framework group C1[X(C14H16N4O4)] Deg. of freedom 108 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.863173 -0.393377 0.273695 2 6 0 5.514641 0.254561 -0.932724 3 8 0 5.217228 0.346114 1.399169 4 7 0 1.421865 -1.638683 -0.338302 5 6 0 1.369004 0.723357 0.081552 6 6 0 2.686302 0.717409 0.256891 7 7 0 3.399650 -0.445401 0.152783 8 6 0 2.782277 -1.650088 -0.191175 9 1 0 5.178652 -1.418350 0.358649 10 1 0 6.589802 0.261693 -0.801963 11 1 0 5.272716 -0.305907 -1.827745 12 1 0 5.178526 1.278341 -1.056580 13 1 0 4.982458 -0.135741 2.181819 14 6 0 0.756187 -0.545128 -0.218759 15 8 0 3.439898 -2.631512 -0.338233 16 7 0 -0.583912 -0.557923 -0.354591 17 1 0 3.235724 1.602659 0.505157 18 8 0 0.639732 1.876660 0.187591 19 1 0 -1.014942 -1.395792 -0.677275 20 6 0 -1.338202 0.615774 -0.273942 21 6 0 -0.708268 1.817810 0.011050 22 6 0 -1.437252 2.980808 0.151109 23 6 0 -2.713076 0.593605 -0.454595 24 6 0 -2.811742 2.944708 -0.014527 25 1 0 -0.919421 3.893776 0.376612 26 6 0 -3.451428 1.757946 -0.328361 27 8 0 -3.290870 -0.603643 -0.740216 28 1 0 -3.381708 3.850281 0.081187 29 1 0 -4.513119 1.724946 -0.485632 30 6 0 -3.990004 -1.274638 0.298937 31 6 0 -5.468381 -1.400778 -0.051990 32 1 0 -3.853528 -0.752060 1.239208 33 1 0 -3.550889 -2.261792 0.399498 34 7 0 -6.237453 -2.197273 0.884142 35 1 0 -5.553906 -1.843080 -1.037516 36 1 0 -5.915050 -0.414441 -0.110884 37 1 0 -6.198903 -1.821238 1.811810 38 1 0 -5.904754 -3.141087 0.925981 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6045154 0.1334224 0.1139504 Standard basis: 6-31G(d) (6D, 7F) There are 362 symmetry adapted cartesian basis functions of A symmetry. There are 362 symmetry adapted basis functions of A symmetry. 362 basis functions, 680 primitive gaussians, 362 cartesian basis functions 80 alpha electrons 80 beta electrons nuclear repulsion energy 1793.0371351206 Hartrees. NAtoms= 38 NActive= 38 NUniq= 38 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 362 RedAO= T EigKep= 2.97D-04 NBF= 362 NBsUse= 362 1.00D-06 EigRej= -1.00D+00 NBFU= 362 Initial guess from the checkpoint file: "gau.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000236 -0.000004 0.000230 Ang= -0.04 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1056.70375767 A.U. after 12 cycles NFock= 12 Conv=0.44D-08 -V/T= 2.0013 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000371420 -0.000145914 -0.000640800 2 6 0.000243261 0.000605578 0.000273506 3 8 -0.000653648 -0.000138827 0.000191056 4 7 -0.003115807 0.001236020 0.000045721 5 6 0.000015050 -0.000096920 0.000163508 6 6 0.000217448 -0.000453793 -0.000888171 7 7 -0.001856226 -0.002329540 0.001825685 8 6 -0.012241472 -0.003106624 -0.002072220 9 1 -0.000056102 -0.000113200 -0.000495358 10 1 -0.000065993 -0.000106122 0.000003149 11 1 -0.000120916 0.000018017 0.000006201 12 1 0.000107328 -0.000256056 -0.000141620 13 1 0.000127572 -0.000065651 0.000060760 14 6 0.000837031 0.000306299 -0.001709110 15 8 0.016828990 0.004567077 0.002939649 16 7 -0.000675767 0.000265489 0.002857189 17 1 -0.000052614 -0.000031486 -0.000101587 18 8 -0.000327065 0.000011586 -0.000315116 19 1 0.000111474 -0.000015758 -0.000682500 20 6 -0.000041896 0.000080232 0.000530234 21 6 0.000358006 -0.000203381 -0.001230366 22 6 -0.000142594 0.000068690 0.000592824 23 6 0.000533773 -0.000294675 -0.004420782 24 6 -0.000381673 0.000120221 0.002405307 25 1 0.000062804 -0.000029564 -0.000366618 26 6 -0.000008165 0.000046531 0.000290804 27 8 0.000014718 -0.000369559 0.001162471 28 1 0.000042223 -0.000008521 -0.000335105 29 1 -0.000000110 -0.000026903 -0.000175925 30 6 0.000388441 0.000769530 -0.000104615 31 6 -0.000042143 0.000201533 -0.000114097 32 1 -0.000456016 -0.000096302 0.000181370 33 1 0.000041787 -0.000131730 0.000143989 34 7 0.000440457 -0.000502497 -0.000260196 35 1 -0.000097861 0.000024805 0.000005197 36 1 0.000049328 -0.000095266 0.000215049 37 1 -0.000350053 0.000082716 0.000022182 38 1 -0.000104993 0.000213965 0.000138338 ------------------------------------------------------------------- Cartesian Forces: Max 0.016828990 RMS 0.002192621 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017679355 RMS 0.001324561 Search for a local minimum. Step number 52 out of a maximum of 211 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 24 25 26 27 28 29 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 31 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -1 0 ITU= 1 1 1 1 0 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00608025 RMS(Int)= 0.00000562 Iteration 2 RMS(Cart)= 0.00001121 RMS(Int)= 0.00000063 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000063 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86571 0.00002 0.00000 0.00006 0.00006 2.86577 R2 2.63133 0.00006 0.00000 0.00016 0.00016 2.63149 R3 2.77682 -0.00004 0.00000 -0.00010 -0.00010 2.77672 R4 2.03294 -0.00004 0.00000 -0.00013 -0.00013 2.03281 R5 2.04677 0.00003 0.00000 0.00008 0.00008 2.04686 R6 2.04729 0.00000 0.00000 0.00001 0.00001 2.04730 R7 2.04967 -0.00001 0.00000 -0.00003 -0.00003 2.04964 R8 1.79259 -0.00004 0.00000 -0.00011 -0.00011 1.79248 R9 2.58589 0.00297 0.00000 0.00839 0.00839 2.59428 R10 2.42981 -0.00031 0.00000 -0.00089 -0.00089 2.42892 R11 2.51131 0.00027 0.00000 0.00077 0.00077 2.51208 R12 2.72198 0.00040 0.00000 0.00114 0.00113 2.72312 R13 2.58636 0.00028 0.00000 0.00078 0.00078 2.58715 R14 2.58543 0.00018 0.00000 0.00050 0.00050 2.58593 R15 2.02401 0.00004 0.00000 0.00011 0.00011 2.02412 R16 2.63935 0.00322 0.00000 0.00912 0.00912 2.64847 R17 2.24971 0.01768 0.00000 0.05000 0.05000 2.29971 R18 2.54551 0.00024 0.00000 0.00068 0.00067 2.54618 R19 1.88209 -0.00005 0.00000 -0.00013 -0.00013 1.88196 R20 2.64090 -0.00006 0.00000 -0.00016 -0.00016 2.64074 R21 2.57151 -0.00014 0.00000 -0.00039 -0.00039 2.57112 R22 2.62048 0.00001 0.00000 0.00004 0.00004 2.62052 R23 2.62080 0.00004 0.00000 0.00010 0.00010 2.62091 R24 2.60727 0.00004 0.00000 0.00012 0.00011 2.60739 R25 2.61709 -0.00002 0.00000 -0.00005 -0.00005 2.61704 R26 2.02872 0.00000 0.00000 0.00000 0.00000 2.02872 R27 2.61629 0.00000 0.00000 0.00000 0.00000 2.61629 R28 2.56949 0.00002 0.00000 0.00007 0.00007 2.56956 R29 2.61582 -0.00000 0.00000 -0.00001 -0.00001 2.61581 R30 2.03010 0.00000 0.00000 0.00001 0.00001 2.03011 R31 2.02916 0.00000 0.00000 0.00001 0.00001 2.02917 R32 2.68505 -0.00000 0.00000 -0.00000 -0.00000 2.68504 R33 2.88123 0.00001 0.00000 0.00003 0.00003 2.88126 R34 2.04913 0.00000 0.00000 0.00001 0.00001 2.04914 R35 2.05051 -0.00002 0.00000 -0.00005 -0.00005 2.05046 R36 2.73992 -0.00003 0.00000 -0.00009 -0.00009 2.73983 R37 2.04772 0.00001 0.00000 0.00001 0.00001 2.04774 R38 2.04915 -0.00000 0.00000 -0.00001 -0.00001 2.04914 R39 1.89299 -0.00001 0.00000 -0.00004 -0.00004 1.89295 R40 1.89277 -0.00001 0.00000 -0.00004 -0.00004 1.89273 A1 1.88270 -0.00007 0.00000 -0.00021 -0.00021 1.88249 A2 1.95793 -0.00008 0.00000 -0.00023 -0.00023 1.95770 A3 1.92189 0.00009 0.00000 0.00025 0.00025 1.92215 A4 1.91618 -0.00001 0.00000 -0.00002 -0.00002 1.91616 A5 1.94722 0.00008 0.00000 0.00022 0.00022 1.94744 A6 1.83884 -0.00000 0.00000 -0.00000 -0.00000 1.83883 A7 1.91051 0.00004 0.00000 0.00012 0.00012 1.91063 A8 1.91799 0.00008 0.00000 0.00022 0.00022 1.91821 A9 1.94015 -0.00012 0.00000 -0.00034 -0.00034 1.93981 A10 1.90161 0.00004 0.00000 0.00011 0.00011 1.90172 A11 1.89145 -0.00011 0.00000 -0.00031 -0.00031 1.89114 A12 1.90156 0.00007 0.00000 0.00020 0.00020 1.90176 A13 1.91153 0.00002 0.00000 0.00005 0.00005 1.91158 A14 2.10806 0.00053 0.00000 0.00150 0.00150 2.10956 A15 2.03229 0.00036 0.00000 0.00102 0.00101 2.03331 A16 2.11967 -0.00022 0.00000 -0.00062 -0.00062 2.11905 A17 2.13121 -0.00014 0.00000 -0.00039 -0.00039 2.13082 A18 2.10668 0.00027 0.00000 0.00076 0.00076 2.10744 A19 2.13574 -0.00020 0.00000 -0.00056 -0.00056 2.13518 A20 2.04053 -0.00007 0.00000 -0.00020 -0.00020 2.04033 A21 2.07481 -0.00040 0.00000 -0.00112 -0.00112 2.07369 A22 2.08409 0.00024 0.00000 0.00067 0.00067 2.08476 A23 2.11923 0.00019 0.00000 0.00055 0.00055 2.11978 A24 2.04737 -0.00156 0.00000 -0.00440 -0.00440 2.04297 A25 2.14452 0.00034 0.00000 0.00095 0.00095 2.14546 A26 2.09129 0.00122 0.00000 0.00345 0.00345 2.09474 A27 2.15088 0.00021 0.00000 0.00059 0.00059 2.15148 A28 2.09163 -0.00008 0.00000 -0.00023 -0.00023 2.09140 A29 2.04053 -0.00012 0.00000 -0.00035 -0.00035 2.04018 A30 2.06146 0.00001 0.00000 0.00001 0.00001 2.06148 A31 2.12136 0.00010 0.00000 0.00028 0.00028 2.12164 A32 2.08478 -0.00003 0.00000 -0.00009 -0.00009 2.08468 A33 2.07298 0.00010 0.00000 0.00029 0.00029 2.07327 A34 2.08827 0.00003 0.00000 0.00009 0.00009 2.08835 A35 2.11079 -0.00001 0.00000 -0.00003 -0.00003 2.11076 A36 2.08400 -0.00001 0.00000 -0.00004 -0.00004 2.08395 A37 2.11082 0.00004 0.00000 0.00012 0.00012 2.11094 A38 2.06437 -0.00003 0.00000 -0.00008 -0.00008 2.06429 A39 2.10775 -0.00000 0.00000 -0.00001 -0.00001 2.10775 A40 2.08320 0.00001 0.00000 0.00004 0.00004 2.08324 A41 2.07523 -0.00001 0.00000 -0.00003 -0.00003 2.07519 A42 2.12471 -0.00000 0.00000 -0.00001 -0.00001 2.12470 A43 2.09829 0.00002 0.00000 0.00006 0.00006 2.09836 A44 2.05183 -0.00004 0.00000 -0.00011 -0.00011 2.05172 A45 2.13298 0.00003 0.00000 0.00009 0.00009 2.13307 A46 2.10379 0.00001 0.00000 0.00002 0.00002 2.10381 A47 2.08741 0.00002 0.00000 0.00005 0.00004 2.08745 A48 2.09177 -0.00001 0.00000 -0.00003 -0.00003 2.09174 A49 2.08891 -0.00000 0.00000 -0.00001 -0.00001 2.08890 A50 2.08071 0.00003 0.00000 0.00009 0.00009 2.08080 A51 2.11352 -0.00003 0.00000 -0.00009 -0.00009 2.11343 A52 2.06154 0.00005 0.00000 0.00015 0.00015 2.06169 A53 1.92607 -0.00007 0.00000 -0.00020 -0.00020 1.92587 A54 1.92267 -0.00020 0.00000 -0.00058 -0.00058 1.92210 A55 1.87368 0.00008 0.00000 0.00024 0.00024 1.87392 A56 1.94066 -0.00017 0.00000 -0.00048 -0.00048 1.94018 A57 1.91607 0.00022 0.00000 0.00062 0.00062 1.91669 A58 1.88298 0.00016 0.00000 0.00044 0.00044 1.88342 A59 1.99453 0.00004 0.00000 0.00011 0.00011 1.99464 A60 1.89613 0.00005 0.00000 0.00014 0.00014 1.89628 A61 1.91416 -0.00014 0.00000 -0.00040 -0.00040 1.91376 A62 1.89771 0.00004 0.00000 0.00012 0.00012 1.89782 A63 1.89258 0.00006 0.00000 0.00016 0.00016 1.89273 A64 1.86436 -0.00005 0.00000 -0.00015 -0.00015 1.86422 A65 1.95119 0.00008 0.00000 0.00022 0.00022 1.95142 A66 1.94811 0.00008 0.00000 0.00022 0.00022 1.94833 A67 1.87786 0.00015 0.00000 0.00041 0.00041 1.87827 D1 1.03809 0.00004 0.00000 0.00010 0.00010 1.03820 D2 3.12585 0.00016 0.00000 0.00045 0.00045 3.12630 D3 -1.05085 0.00022 0.00000 0.00062 0.00062 -1.05023 D4 -3.13258 -0.00007 0.00000 -0.00021 -0.00021 -3.13279 D5 -1.04482 0.00005 0.00000 0.00013 0.00013 -1.04469 D6 1.06166 0.00011 0.00000 0.00031 0.00031 1.06197 D7 -1.09062 -0.00007 0.00000 -0.00019 -0.00019 -1.09081 D8 0.99713 0.00005 0.00000 0.00015 0.00015 0.99729 D9 3.10362 0.00012 0.00000 0.00033 0.00033 3.10394 D10 -2.93079 -0.00000 0.00000 -0.00001 -0.00001 -2.93080 D11 1.21403 0.00015 0.00000 0.00042 0.00042 1.21445 D12 -0.81780 0.00011 0.00000 0.00030 0.00030 -0.81749 D13 -1.24315 -0.00056 0.00000 -0.00160 -0.00160 -1.24474 D14 1.79217 -0.00019 0.00000 -0.00053 -0.00053 1.79164 D15 0.84997 -0.00072 0.00000 -0.00203 -0.00203 0.84794 D16 -2.39790 -0.00034 0.00000 -0.00096 -0.00096 -2.39886 D17 2.94894 -0.00063 0.00000 -0.00177 -0.00177 2.94716 D18 -0.29893 -0.00025 0.00000 -0.00071 -0.00071 -0.29964 D19 0.05067 -0.00013 0.00000 -0.00037 -0.00037 0.05030 D20 -3.09617 -0.00010 0.00000 -0.00029 -0.00029 -3.09646 D21 -0.00798 0.00009 0.00000 0.00026 0.00026 -0.00771 D22 -3.13042 -0.00028 0.00000 -0.00079 -0.00079 -3.13121 D23 -0.00039 0.00014 0.00000 0.00039 0.00039 0.00000 D24 -3.11741 0.00010 0.00000 0.00029 0.00029 -3.11713 D25 3.13683 0.00030 0.00000 0.00084 0.00084 3.13766 D26 0.01980 0.00026 0.00000 0.00073 0.00073 0.02053 D27 -0.01863 -0.00014 0.00000 -0.00039 -0.00039 -0.01902 D28 3.10434 0.00022 0.00000 0.00063 0.00063 3.10497 D29 3.12737 -0.00030 0.00000 -0.00084 -0.00084 3.12653 D30 -0.03284 0.00006 0.00000 0.00018 0.00018 -0.03266 D31 -3.12984 -0.00026 0.00000 -0.00073 -0.00073 -3.13058 D32 0.00712 -0.00009 0.00000 -0.00026 -0.00026 0.00686 D33 3.07779 0.00026 0.00000 0.00075 0.00075 3.07854 D34 0.04470 -0.00012 0.00000 -0.00034 -0.00034 0.04436 D35 -0.08707 0.00030 0.00000 0.00084 0.00084 -0.08623 D36 -3.12017 -0.00009 0.00000 -0.00025 -0.00025 -3.12041 D37 -3.10214 -0.00020 0.00000 -0.00055 -0.00055 -3.10269 D38 0.04453 -0.00022 0.00000 -0.00062 -0.00062 0.04391 D39 -0.06961 0.00015 0.00000 0.00043 0.00043 -0.06917 D40 3.07706 0.00013 0.00000 0.00036 0.00036 3.07742 D41 -0.15388 0.00057 0.00000 0.00161 0.00161 -0.15227 D42 -3.10560 0.00015 0.00000 0.00041 0.00041 -3.10519 D43 3.00568 0.00022 0.00000 0.00061 0.00061 3.00629 D44 0.05395 -0.00021 0.00000 -0.00058 -0.00058 0.05337 D45 -0.05079 0.00038 0.00000 0.00108 0.00108 -0.04971 D46 3.10834 0.00012 0.00000 0.00034 0.00034 3.10868 D47 -3.00004 -0.00005 0.00000 -0.00014 -0.00014 -3.00018 D48 0.15910 -0.00031 0.00000 -0.00088 -0.00088 0.15821 D49 -0.00226 0.00027 0.00000 0.00076 0.00076 -0.00150 D50 3.11555 0.00089 0.00000 0.00252 0.00252 3.11806 D51 0.02303 -0.00041 0.00000 -0.00117 -0.00117 0.02186 D52 -3.09418 -0.00105 0.00000 -0.00297 -0.00297 -3.09715 D53 -3.13583 -0.00016 0.00000 -0.00044 -0.00044 -3.13627 D54 0.03014 -0.00079 0.00000 -0.00224 -0.00224 0.02790 D55 3.10473 0.00119 0.00000 0.00335 0.00335 3.10809 D56 -0.02411 -0.00015 0.00000 -0.00041 -0.00041 -0.02452 D57 -0.01936 0.00092 0.00000 0.00261 0.00261 -0.01675 D58 3.13498 -0.00041 0.00000 -0.00115 -0.00115 3.13383 D59 -3.13379 -0.00059 0.00000 -0.00168 -0.00168 -3.13547 D60 0.01848 -0.00046 0.00000 -0.00131 -0.00131 0.01717 D61 -0.01594 0.00003 0.00000 0.00008 0.00008 -0.01587 D62 3.13633 0.00016 0.00000 0.00045 0.00045 3.13678 D63 -0.00916 0.00061 0.00000 0.00173 0.00173 -0.00743 D64 -3.12794 0.00001 0.00000 0.00002 0.00002 -3.12792 D65 3.12144 0.00048 0.00000 0.00135 0.00135 3.12279 D66 0.00266 -0.00013 0.00000 -0.00036 -0.00036 0.00230 D67 -0.00526 -0.00030 0.00000 -0.00084 -0.00084 -0.00611 D68 3.12625 -0.00050 0.00000 -0.00143 -0.00143 3.12482 D69 3.12297 0.00110 0.00000 0.00310 0.00310 3.12608 D70 -0.02870 0.00089 0.00000 0.00252 0.00252 -0.02619 D71 1.80574 0.00143 0.00000 0.00404 0.00404 1.80978 D72 -1.32283 0.00007 0.00000 0.00019 0.00019 -1.32264 D73 0.01970 -0.00048 0.00000 -0.00135 -0.00135 0.01835 D74 -3.11162 -0.00027 0.00000 -0.00075 -0.00075 -3.11237 D75 3.13842 0.00013 0.00000 0.00037 0.00037 3.13879 D76 0.00710 0.00034 0.00000 0.00096 0.00096 0.00807 D77 2.03376 -0.00004 0.00000 -0.00012 -0.00012 2.03364 D78 -0.11576 0.00036 0.00000 0.00101 0.00101 -0.11475 D79 -2.16176 0.00023 0.00000 0.00066 0.00066 -2.16110 D80 3.03295 0.00034 0.00000 0.00096 0.00096 3.03391 D81 0.91070 0.00022 0.00000 0.00063 0.00063 0.91133 D82 -1.12118 0.00033 0.00000 0.00094 0.00094 -1.12024 D83 -1.11123 -0.00008 0.00000 -0.00024 -0.00024 -1.11147 D84 3.04971 -0.00020 0.00000 -0.00057 -0.00057 3.04913 D85 1.01782 -0.00009 0.00000 -0.00026 -0.00026 1.01757 D86 0.97111 0.00014 0.00000 0.00041 0.00041 0.97152 D87 -1.15114 0.00003 0.00000 0.00008 0.00008 -1.15106 D88 3.10017 0.00014 0.00000 0.00039 0.00039 3.10056 D89 1.03216 0.00009 0.00000 0.00027 0.00027 1.03242 D90 -1.07223 -0.00020 0.00000 -0.00057 -0.00057 -1.07281 D91 -3.12965 0.00022 0.00000 0.00062 0.00062 -3.12903 D92 1.04915 -0.00008 0.00000 -0.00022 -0.00022 1.04892 D93 -1.10868 0.00021 0.00000 0.00059 0.00059 -1.10809 D94 3.07012 -0.00009 0.00000 -0.00025 -0.00025 3.06986 Item Value Threshold Converged? Maximum Force 0.017679 0.000450 NO RMS Force 0.001325 0.000300 NO Maximum Displacement 0.058337 0.001800 NO RMS Displacement 0.006077 0.001200 NO Predicted change in Energy=-9.555543D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 7.045265 -5.467860 2.388712 2 6 0 6.903781 -6.012842 3.796815 3 8 0 6.883025 -6.529054 1.501768 4 7 0 5.479245 -2.136339 1.878667 5 6 0 3.807661 -3.853868 1.749593 6 6 0 4.744444 -4.777037 1.942816 7 7 0 6.056532 -4.420616 2.097575 8 6 0 6.452490 -3.076269 2.111031 9 1 0 8.004259 -4.995402 2.269200 10 1 0 7.656627 -6.772712 3.967206 11 1 0 7.039991 -5.214715 4.516651 12 1 0 5.927092 -6.459994 3.946955 13 1 0 7.148638 -6.258874 0.632180 14 6 0 4.252722 -2.483762 1.714325 15 8 0 7.616309 -2.786387 2.317128 16 7 0 3.316414 -1.544748 1.475537 17 1 0 4.521072 -5.824403 1.963388 18 8 0 2.491703 -4.195431 1.588614 19 1 0 3.578351 -0.587919 1.563093 20 6 0 1.966515 -1.877228 1.334053 21 6 0 1.579078 -3.207890 1.381137 22 6 0 0.260087 -3.566048 1.192059 23 6 0 1.008421 -0.896026 1.127043 24 6 0 -0.686519 -2.579503 0.971700 25 1 0 -0.005900 -4.605422 1.230316 26 6 0 -0.319506 -1.245009 0.949236 27 8 0 1.428470 0.396869 1.096814 28 1 0 -1.716565 -2.853087 0.836592 29 1 0 -1.050140 -0.471322 0.805676 30 6 0 1.529741 1.038876 -0.166683 31 6 0 0.554963 2.208546 -0.246573 32 1 0 1.351017 0.325191 -0.963268 33 1 0 2.547810 1.401037 -0.265298 34 7 0 0.684845 3.012103 -1.446366 35 1 0 0.706381 2.845393 0.616979 36 1 0 -0.463026 1.839409 -0.189397 37 1 0 0.541258 2.468710 -2.275535 38 1 0 1.591448 3.432631 -1.512744 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.516502 0.000000 3 O 1.392524 2.352477 0.000000 4 N 3.716395 4.553666 4.626943 0.000000 5 C 3.673625 4.293978 4.083614 2.400158 0.000000 6 C 2.443324 3.102783 2.799574 2.741775 1.329338 7 N 1.469378 2.477989 2.341706 2.366242 2.345148 8 C 2.479556 3.415991 3.532462 1.372832 2.780363 9 H 1.075718 2.140057 2.048953 3.834378 4.380015 10 H 2.137299 1.083149 2.595422 5.531631 5.315261 11 H 2.142950 1.083385 3.292665 4.344109 4.467266 12 H 2.159343 1.084623 2.626312 4.813769 4.014011 13 H 1.929194 3.183614 0.948541 4.619080 4.265535 14 C 4.142213 4.880500 4.829913 1.285328 1.441012 15 O 2.742537 3.620384 3.900009 2.276369 3.995925 16 N 5.488991 6.182346 6.129006 2.278230 2.376650 17 H 2.584487 3.012352 2.507678 3.811442 2.106578 18 O 4.795222 5.257905 4.973635 3.639972 1.369060 19 H 6.042761 6.743723 6.798656 2.471961 3.279297 20 C 6.308616 6.895295 6.770501 3.564128 2.733056 21 C 6.000155 6.485038 6.259116 4.075175 2.349389 22 C 7.147552 7.543886 7.262136 5.454824 3.602633 23 C 7.677041 8.250137 8.147540 4.700168 4.119726 24 C 8.374425 8.796689 8.554409 6.247849 4.735691 25 H 7.197541 7.504094 7.157606 6.050086 3.921444 26 C 8.610714 9.111356 8.950021 5.940018 4.947749 27 O 8.222677 8.851747 8.825223 4.841199 4.914817 28 H 9.274469 9.646623 9.375934 7.306116 5.687900 29 H 9.644012 10.144960 10.005786 6.823229 5.994232 30 C 8.904417 9.711660 9.418861 5.464799 5.727126 31 C 10.392110 11.146646 10.929169 6.902407 7.163630 32 H 8.787472 9.677925 9.146594 5.583725 5.555110 33 H 8.628593 9.510039 9.208852 5.069805 5.767238 34 N 11.272645 12.149722 11.753408 7.781296 8.191928 35 H 10.603332 11.268870 11.261173 7.013539 7.468657 36 H 10.789682 11.481183 11.263022 7.442717 7.376438 37 H 11.271488 12.218505 11.638118 7.927647 8.175943 38 H 11.143797 12.067695 11.675755 7.591447 8.285380 6 7 8 9 10 6 C 0.000000 7 N 1.368416 0.000000 8 C 2.416263 1.401511 0.000000 9 H 3.283383 2.038007 2.473070 0.000000 10 H 4.069605 3.404141 4.308018 2.482519 0.000000 11 H 3.476452 2.729415 3.271867 2.455391 1.763373 12 H 2.871859 2.756088 3.885390 3.045409 1.757696 13 H 3.113480 2.592155 3.577792 2.237919 3.412401 14 C 2.356503 2.674325 2.312449 4.548654 5.920906 15 O 3.514314 2.269760 1.216956 2.243334 4.314529 16 N 3.564451 4.020671 3.547447 5.874760 7.237228 17 H 1.071118 2.084769 3.362204 3.593516 3.840088 18 O 2.353416 3.608013 4.148889 5.611722 6.243117 19 H 4.364937 4.595283 3.840937 6.285949 7.788695 20 C 4.061572 4.876477 4.708010 6.859436 7.954661 21 C 3.577324 4.693781 4.929524 6.728061 7.505485 22 C 4.705272 5.928661 6.279350 7.948300 8.526015 23 C 5.448450 6.232824 5.946392 8.188477 9.316685 24 C 5.938651 7.079974 7.246399 9.113160 9.806331 25 H 4.806545 6.126938 6.695130 8.086656 8.420334 26 C 6.253480 7.215055 7.110781 9.224576 10.162792 27 O 6.203281 6.754898 6.191292 8.584409 9.921289 28 H 6.831541 8.029214 8.270881 10.056655 10.631131 29 H 7.308178 8.232297 8.048549 10.226991 11.203150 30 C 6.972026 7.444780 6.808513 9.179620 10.754007 31 C 8.434664 8.927939 8.262469 10.663864 12.200515 32 H 6.781843 7.350736 6.859028 9.111706 10.698155 33 H 6.918783 7.196245 6.398416 8.781284 10.527311 34 N 9.414754 9.831574 9.109834 11.467318 13.177826 35 H 8.727269 9.143914 8.385465 10.838215 12.330363 36 H 8.685702 9.323239 8.790916 11.155906 12.544908 37 H 9.378812 9.849120 9.215824 11.491909 13.228914 38 H 9.448859 9.728560 8.895350 11.245399 13.075369 11 12 13 14 15 11 H 0.000000 12 H 1.764601 0.000000 13 H 4.023827 3.538411 0.000000 14 C 4.804165 4.857836 4.879430 0.000000 15 O 3.326682 4.359493 3.887920 3.430550 0.000000 16 N 6.048310 6.089597 6.133529 1.347383 4.554014 17 H 3.638107 2.513047 2.977412 3.360644 4.351455 18 O 5.504476 4.742564 5.182625 2.459025 5.364488 19 H 6.489507 6.758746 6.765595 2.017887 4.659071 20 C 6.856231 6.596603 6.822451 2.395669 5.806305 21 C 6.609112 6.005400 6.394484 2.789937 6.123879 22 C 7.729043 6.933925 7.417338 4.169561 7.482490 23 C 8.156001 7.943738 8.167453 3.659412 6.975239 24 C 8.899998 8.224974 8.662720 4.995674 8.413675 25 H 7.798449 6.783801 7.367433 4.782423 7.911265 26 C 9.091050 8.671930 9.000696 4.798451 8.199032 27 O 8.641430 8.682020 8.788351 4.081146 7.064817 28 H 9.787614 9.006089 9.499105 6.044767 9.449814 29 H 10.085699 9.716665 10.037221 5.744206 9.096777 30 C 9.560537 9.617264 9.244854 4.833404 7.605805 31 C 10.947543 11.026742 10.767821 6.287790 9.021338 32 H 9.648030 9.544081 8.916713 4.845577 7.726371 33 H 9.317451 9.537213 8.980385 4.681591 7.063507 34 N 11.984405 12.095027 11.491387 7.274905 9.789360 35 H 10.967560 11.177423 11.153052 6.494658 9.074941 36 H 11.322667 11.261576 11.144263 6.674746 9.641385 37 H 12.140936 12.142831 11.326208 7.363486 9.938056 38 H 11.866626 12.102486 11.375778 7.245693 9.468002 16 17 18 19 20 16 N 0.000000 17 H 4.472656 0.000000 18 O 2.778319 2.629134 0.000000 19 H 0.995891 5.335703 3.767705 0.000000 20 C 1.397421 4.743629 2.390542 2.076726 0.000000 21 C 2.406925 3.980011 1.360576 3.300674 1.386718 22 C 3.675207 4.883760 2.352336 4.474125 2.405031 23 C 2.422627 6.109591 3.646814 2.624807 1.386924 24 C 4.165097 6.215450 3.618411 4.743971 2.768227 25 H 4.523895 4.745185 2.556264 5.394249 3.368119 26 C 3.686020 6.740219 4.125129 4.000234 2.402848 27 O 2.734527 7.001383 4.739362 2.410230 2.348892 28 H 5.239359 7.000465 4.480730 5.804733 3.842506 29 H 4.546179 7.812437 5.198714 4.691503 3.369861 30 C 3.544601 7.783949 5.603964 3.136142 3.308571 31 C 4.967745 9.227255 6.937565 4.498442 4.602653 32 H 3.647907 7.512128 5.315006 3.489597 3.241477 33 H 3.506980 7.814588 5.895812 2.891535 3.693623 34 N 6.018934 10.218948 8.026481 5.512656 5.768792 35 H 5.179066 9.567133 7.328345 4.575037 4.940170 36 H 5.339352 9.392003 6.950614 5.029499 4.694354 37 H 6.154663 10.128333 7.946488 5.770787 5.826463 38 H 6.056371 10.313044 8.283491 5.438141 6.036517 21 22 23 24 25 21 C 0.000000 22 C 1.379770 0.000000 23 C 2.394772 2.773671 0.000000 24 C 2.386512 1.384880 2.393960 0.000000 25 H 2.118489 1.073551 3.846964 2.152783 0.000000 26 C 2.764790 2.404603 1.384483 1.384224 3.386699 27 O 3.619089 4.132662 1.359754 3.653439 5.205589 28 H 3.359119 2.131156 3.367491 1.074290 2.480338 29 H 3.838326 3.382797 2.126340 2.145742 4.285036 30 C 4.520310 4.966238 2.385234 4.393220 6.013975 31 C 5.747698 5.958402 3.425027 5.094201 6.994708 32 H 4.246282 4.580099 2.445023 4.041398 5.564529 33 H 4.989128 5.659461 3.095937 5.275959 6.695957 34 N 6.890772 7.100266 4.690480 6.244496 8.103607 35 H 6.163422 6.452632 3.788087 5.612084 7.509871 36 H 5.666744 5.625858 3.373539 4.574371 6.615164 37 H 6.831699 6.965743 4.808037 6.126698 7.914147 38 H 7.243702 7.620367 5.103495 6.892558 8.642118 26 27 28 29 30 26 C 0.000000 27 O 2.402698 0.000000 28 H 2.133162 4.530030 0.000000 29 H 1.073791 2.642352 2.473435 0.000000 30 C 3.143424 1.420864 5.166472 3.143559 0.000000 31 C 3.757885 2.418653 5.652718 3.296252 1.524698 32 H 2.985606 2.062783 4.769801 3.086932 1.084359 33 H 4.086337 2.028947 6.123449 4.194992 1.085058 34 N 4.987046 3.722928 6.736402 4.496234 2.499012 35 H 4.230156 2.597484 6.196093 3.757868 2.134374 36 H 3.291005 2.704259 4.964225 2.583477 2.147670 37 H 4.993173 4.056158 6.565411 4.546450 2.732907 38 H 5.620801 4.006521 7.481483 5.252991 2.746954 31 32 33 34 35 31 C 0.000000 32 H 2.166652 0.000000 33 H 2.150316 1.754115 0.000000 34 N 1.449854 2.810100 2.731500 0.000000 35 H 1.083616 3.043707 2.501087 2.070181 0.000000 36 H 1.084358 2.486460 3.043528 2.067073 1.740620 37 H 2.045620 2.640536 3.034342 1.001706 2.921609 38 H 2.043496 3.164793 2.568682 1.001588 2.379898 36 37 38 36 H 0.000000 37 H 2.399287 0.000000 38 H 2.917271 1.616754 0.000000 Stoichiometry C14H16N4O4 Framework group C1[X(C14H16N4O4)] Deg. of freedom 108 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.865575 -0.386187 0.274515 2 6 0 5.515266 0.261269 -0.933161 3 8 0 5.217055 0.357144 1.398368 4 7 0 1.420693 -1.639766 -0.336160 5 6 0 1.368706 0.723071 0.082234 6 6 0 2.686524 0.718917 0.256813 7 7 0 3.402306 -0.442754 0.153202 8 6 0 2.785684 -1.653548 -0.190293 9 1 0 5.183996 -1.409980 0.361841 10 1 0 6.590423 0.272186 -0.802281 11 1 0 5.275193 -0.301536 -1.827218 12 1 0 5.176086 1.283820 -1.058685 13 1 0 4.983757 -0.123562 2.182093 14 6 0 0.755695 -0.546358 -0.216567 15 8 0 3.456889 -2.657481 -0.340574 16 7 0 -0.584803 -0.558996 -0.352017 17 1 0 3.234501 1.605413 0.504079 18 8 0 0.638643 1.876462 0.187227 19 1 0 -1.016159 -1.397236 -0.673084 20 6 0 -1.339143 0.614602 -0.271859 21 6 0 -0.709166 1.817146 0.010985 22 6 0 -1.437967 2.980801 0.147078 23 6 0 -2.714167 0.592083 -0.451746 24 6 0 -2.812224 2.944802 -0.020303 25 1 0 -0.920057 3.894213 0.370592 26 6 0 -3.452199 1.757100 -0.329937 27 8 0 -3.291750 -0.605490 -0.736613 28 1 0 -3.382011 3.850819 0.072300 29 1 0 -4.513801 1.724044 -0.487840 30 6 0 -3.994421 -1.274098 0.301689 31 6 0 -5.471762 -1.399921 -0.053748 32 1 0 -3.861073 -0.748742 1.240867 33 1 0 -3.555836 -2.261049 0.406194 34 7 0 -6.244725 -2.193058 0.881954 35 1 0 -5.554589 -1.844593 -1.038445 36 1 0 -5.916976 -0.413186 -0.116758 37 1 0 -6.209288 -1.814517 1.808705 38 1 0 -5.913565 -3.137228 0.927297 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6031741 0.1332351 0.1137550 Standard basis: 6-31G(d) (6D, 7F) There are 362 symmetry adapted cartesian basis functions of A symmetry. There are 362 symmetry adapted basis functions of A symmetry. 362 basis functions, 680 primitive gaussians, 362 cartesian basis functions 80 alpha electrons 80 beta electrons nuclear repulsion energy 1791.1942997738 Hartrees. NAtoms= 38 NActive= 38 NUniq= 38 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 362 RedAO= T EigKep= 2.97D-04 NBF= 362 NBsUse= 362 1.00D-06 EigRej= -1.00D+00 NBFU= 362 Initial guess from the checkpoint file: "gau.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000568 0.000058 -0.000092 Ang= 0.07 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1056.70341352 A.U. after 12 cycles NFock= 12 Conv=0.50D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001119312 -0.000451067 -0.000456499 2 6 0.000175437 0.000645312 0.000304301 3 8 -0.000806401 0.000102042 0.000290693 4 7 0.005177277 -0.001983302 0.001709542 5 6 -0.000045333 0.000271506 0.000114494 6 6 0.000022112 0.000457569 -0.000953377 7 7 0.002252705 0.004668805 0.002260033 8 6 0.021039320 0.005437327 0.003729982 9 1 -0.000046189 0.000143892 -0.000499940 10 1 -0.000070242 -0.000040742 -0.000058696 11 1 -0.000106319 0.000013745 -0.000046761 12 1 0.000077195 -0.000267524 -0.000104299 13 1 0.000225149 -0.000060722 -0.000027159 14 6 -0.000777186 -0.000891967 -0.001714847 15 8 -0.029104307 -0.007974270 -0.005156238 16 7 0.000016771 -0.000103944 0.002846426 17 1 0.000119881 0.000049018 -0.000072881 18 8 0.000610432 -0.000130948 -0.000228432 19 1 0.000152104 0.000094618 -0.000664795 20 6 -0.000232311 -0.000068071 0.000420725 21 6 0.000033312 0.000139943 -0.001161588 22 6 -0.000055986 0.000035129 0.000624756 23 6 0.000550643 -0.000151910 -0.004027392 24 6 -0.000336014 0.000130164 0.002141549 25 1 0.000056664 -0.000025874 -0.000339063 26 6 0.000000589 0.000031820 0.000284033 27 8 0.000055421 -0.000502031 0.001132230 28 1 0.000050765 -0.000010578 -0.000299648 29 1 0.000017524 -0.000030060 -0.000166443 30 6 0.000245098 0.000697126 -0.000174513 31 6 -0.000006481 0.000212782 -0.000091659 32 1 -0.000380007 -0.000061183 0.000133915 33 1 0.000034399 -0.000122974 0.000142435 34 7 0.000399850 -0.000487038 -0.000223217 35 1 -0.000082383 0.000029694 -0.000006331 36 1 0.000037467 -0.000075712 0.000195696 37 1 -0.000323571 0.000079731 0.000018881 38 1 -0.000096697 0.000199693 0.000124089 ------------------------------------------------------------------- Cartesian Forces: Max 0.029104307 RMS 0.003667815 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.030606220 RMS 0.002258900 Search for a local minimum. Step number 53 out of a maximum of 211 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 24 25 26 27 28 29 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 31 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -1 ITU= 0 1 1 1 1 0 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00511473 RMS(Int)= 0.00000469 Iteration 2 RMS(Cart)= 0.00000919 RMS(Int)= 0.00000057 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000057 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86577 -0.00005 0.00000 -0.00007 -0.00007 2.86570 R2 2.63149 -0.00013 0.00000 -0.00022 -0.00022 2.63127 R3 2.77672 0.00020 0.00000 0.00033 0.00033 2.77705 R4 2.03281 0.00008 0.00000 0.00013 0.00013 2.03294 R5 2.04686 -0.00003 0.00000 -0.00005 -0.00005 2.04681 R6 2.04730 -0.00003 0.00000 -0.00006 -0.00006 2.04725 R7 2.04964 0.00003 0.00000 0.00004 0.00004 2.04968 R8 1.79248 0.00007 0.00000 0.00012 0.00012 1.79260 R9 2.59428 -0.00516 0.00000 -0.00844 -0.00844 2.58584 R10 2.42892 0.00057 0.00000 0.00094 0.00094 2.42986 R11 2.51208 -0.00046 0.00000 -0.00075 -0.00075 2.51133 R12 2.72312 -0.00070 0.00000 -0.00115 -0.00115 2.72196 R13 2.58715 -0.00045 0.00000 -0.00074 -0.00074 2.58641 R14 2.58593 -0.00035 0.00000 -0.00056 -0.00056 2.58537 R15 2.02412 -0.00007 0.00000 -0.00012 -0.00012 2.02400 R16 2.64847 -0.00562 0.00000 -0.00919 -0.00919 2.63929 R17 2.29971 -0.03061 0.00000 -0.05000 -0.05000 2.24971 R18 2.54618 -0.00047 0.00000 -0.00077 -0.00077 2.54542 R19 1.88196 0.00007 0.00000 0.00012 0.00012 1.88208 R20 2.64074 0.00008 0.00000 0.00013 0.00013 2.64087 R21 2.57112 0.00023 0.00000 0.00037 0.00037 2.57149 R22 2.62052 -0.00004 0.00000 -0.00007 -0.00007 2.62044 R23 2.62091 -0.00005 0.00000 -0.00009 -0.00009 2.62082 R24 2.60739 -0.00006 0.00000 -0.00010 -0.00010 2.60729 R25 2.61704 0.00001 0.00000 0.00001 0.00001 2.61706 R26 2.02872 -0.00000 0.00000 -0.00000 -0.00000 2.02872 R27 2.61629 -0.00002 0.00000 -0.00003 -0.00003 2.61627 R28 2.56956 -0.00009 0.00000 -0.00015 -0.00015 2.56941 R29 2.61581 0.00002 0.00000 0.00003 0.00003 2.61584 R30 2.03011 -0.00001 0.00000 -0.00001 -0.00001 2.03010 R31 2.02917 -0.00001 0.00000 -0.00002 -0.00002 2.02915 R32 2.68504 0.00009 0.00000 0.00016 0.00016 2.68520 R33 2.88126 0.00001 0.00000 0.00002 0.00002 2.88128 R34 2.04914 0.00000 0.00000 0.00001 0.00001 2.04915 R35 2.05046 -0.00002 0.00000 -0.00004 -0.00004 2.05043 R36 2.73983 -0.00005 0.00000 -0.00008 -0.00008 2.73974 R37 2.04774 0.00000 0.00000 0.00000 0.00000 2.04774 R38 2.04914 0.00000 0.00000 0.00000 0.00000 2.04914 R39 1.89295 -0.00001 0.00000 -0.00002 -0.00002 1.89293 R40 1.89273 -0.00001 0.00000 -0.00002 -0.00002 1.89271 A1 1.88249 0.00005 0.00000 0.00008 0.00008 1.88257 A2 1.95770 -0.00010 0.00000 -0.00016 -0.00016 1.95754 A3 1.92215 0.00011 0.00000 0.00018 0.00018 1.92233 A4 1.91616 -0.00010 0.00000 -0.00016 -0.00016 1.91600 A5 1.94744 0.00011 0.00000 0.00018 0.00018 1.94763 A6 1.83883 -0.00008 0.00000 -0.00013 -0.00013 1.83870 A7 1.91063 -0.00005 0.00000 -0.00009 -0.00009 1.91054 A8 1.91821 0.00002 0.00000 0.00004 0.00004 1.91824 A9 1.93981 -0.00004 0.00000 -0.00007 -0.00007 1.93974 A10 1.90172 0.00008 0.00000 0.00013 0.00013 1.90185 A11 1.89114 -0.00008 0.00000 -0.00013 -0.00013 1.89100 A12 1.90176 0.00007 0.00000 0.00012 0.00012 1.90188 A13 1.91158 0.00003 0.00000 0.00004 0.00004 1.91162 A14 2.10956 -0.00094 0.00000 -0.00153 -0.00153 2.10803 A15 2.03331 -0.00060 0.00000 -0.00097 -0.00098 2.03233 A16 2.11905 0.00036 0.00000 0.00059 0.00059 2.11964 A17 2.13082 0.00024 0.00000 0.00039 0.00039 2.13121 A18 2.10744 -0.00049 0.00000 -0.00080 -0.00081 2.10663 A19 2.13518 0.00034 0.00000 0.00056 0.00056 2.13573 A20 2.04033 0.00015 0.00000 0.00025 0.00025 2.04058 A21 2.07369 0.00081 0.00000 0.00132 0.00132 2.07502 A22 2.08476 -0.00046 0.00000 -0.00075 -0.00076 2.08401 A23 2.11978 -0.00031 0.00000 -0.00051 -0.00051 2.11927 A24 2.04297 0.00272 0.00000 0.00445 0.00445 2.04743 A25 2.14546 -0.00055 0.00000 -0.00091 -0.00091 2.14455 A26 2.09474 -0.00217 0.00000 -0.00355 -0.00355 2.09119 A27 2.15148 -0.00037 0.00000 -0.00061 -0.00061 2.15086 A28 2.09140 0.00017 0.00000 0.00027 0.00027 2.09167 A29 2.04018 0.00021 0.00000 0.00035 0.00035 2.04053 A30 2.06148 0.00011 0.00000 0.00018 0.00018 2.06166 A31 2.12164 -0.00013 0.00000 -0.00022 -0.00022 2.12142 A32 2.08468 0.00009 0.00000 0.00015 0.00015 2.08484 A33 2.07327 -0.00019 0.00000 -0.00031 -0.00031 2.07296 A34 2.08835 -0.00005 0.00000 -0.00008 -0.00008 2.08827 A35 2.11076 0.00001 0.00000 0.00001 0.00001 2.11077 A36 2.08395 0.00005 0.00000 0.00008 0.00008 2.08403 A37 2.11094 -0.00006 0.00000 -0.00011 -0.00011 2.11083 A38 2.06429 0.00005 0.00000 0.00008 0.00008 2.06437 A39 2.10775 0.00003 0.00000 0.00004 0.00004 2.10779 A40 2.08324 -0.00004 0.00000 -0.00006 -0.00006 2.08318 A41 2.07519 0.00002 0.00000 0.00003 0.00003 2.07522 A42 2.12470 0.00002 0.00000 0.00004 0.00004 2.12473 A43 2.09836 -0.00003 0.00000 -0.00005 -0.00005 2.09830 A44 2.05172 -0.00005 0.00000 -0.00008 -0.00008 2.05164 A45 2.13307 0.00009 0.00000 0.00015 0.00015 2.13322 A46 2.10381 0.00002 0.00000 0.00003 0.00003 2.10383 A47 2.08745 0.00000 0.00000 0.00000 0.00000 2.08746 A48 2.09174 -0.00001 0.00000 -0.00002 -0.00002 2.09172 A49 2.08890 -0.00000 0.00000 -0.00000 -0.00000 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0.00018 1.03838 D2 3.12630 0.00019 0.00000 0.00032 0.00032 3.12661 D3 -1.05023 0.00027 0.00000 0.00045 0.00045 -1.04978 D4 -3.13279 -0.00003 0.00000 -0.00006 -0.00006 -3.13284 D5 -1.04469 0.00005 0.00000 0.00008 0.00008 -1.04461 D6 1.06197 0.00013 0.00000 0.00021 0.00021 1.06218 D7 -1.09081 -0.00012 0.00000 -0.00020 -0.00020 -1.09101 D8 0.99729 -0.00004 0.00000 -0.00007 -0.00007 0.99722 D9 3.10394 0.00004 0.00000 0.00006 0.00006 3.10400 D10 -2.93080 -0.00000 0.00000 -0.00000 -0.00000 -2.93080 D11 1.21445 0.00014 0.00000 0.00023 0.00023 1.21469 D12 -0.81749 0.00024 0.00000 0.00039 0.00039 -0.81711 D13 -1.24474 -0.00055 0.00000 -0.00090 -0.00090 -1.24564 D14 1.79164 -0.00021 0.00000 -0.00034 -0.00034 1.79130 D15 0.84794 -0.00062 0.00000 -0.00101 -0.00101 0.84693 D16 -2.39886 -0.00028 0.00000 -0.00045 -0.00045 -2.39931 D17 2.94716 -0.00058 0.00000 -0.00095 -0.00095 2.94621 D18 -0.29964 -0.00024 0.00000 -0.00039 -0.00039 -0.30003 D19 0.05030 -0.00012 0.00000 -0.00020 -0.00020 0.05010 D20 -3.09646 -0.00017 0.00000 -0.00028 -0.00028 -3.09673 D21 -0.00771 0.00016 0.00000 0.00027 0.00027 -0.00745 D22 -3.13121 -0.00016 0.00000 -0.00025 -0.00025 -3.13146 D23 0.00000 0.00009 0.00000 0.00015 0.00015 0.00016 D24 -3.11713 0.00003 0.00000 0.00005 0.00005 -3.11708 D25 3.13766 0.00028 0.00000 0.00046 0.00046 3.13812 D26 0.02053 0.00022 0.00000 0.00035 0.00035 0.02089 D27 -0.01902 -0.00007 0.00000 -0.00011 -0.00011 -0.01913 D28 3.10497 0.00024 0.00000 0.00039 0.00039 3.10536 D29 3.12653 -0.00026 0.00000 -0.00042 -0.00042 3.12611 D30 -0.03266 0.00005 0.00000 0.00009 0.00009 -0.03257 D31 -3.13058 -0.00029 0.00000 -0.00047 -0.00047 -3.13105 D32 0.00686 -0.00009 0.00000 -0.00015 -0.00015 0.00671 D33 3.07854 0.00016 0.00000 0.00026 0.00026 3.07880 D34 0.04436 -0.00019 0.00000 -0.00031 -0.00031 0.04405 D35 -0.08623 0.00022 0.00000 0.00036 0.00036 -0.08587 D36 -3.12041 -0.00012 0.00000 -0.00020 -0.00020 -3.12061 D37 -3.10269 -0.00030 0.00000 -0.00050 -0.00050 -3.10319 D38 0.04391 -0.00027 0.00000 -0.00043 -0.00043 0.04347 D39 -0.06917 0.00012 0.00000 0.00019 0.00019 -0.06898 D40 3.07742 0.00016 0.00000 0.00026 0.00026 3.07768 D41 -0.15227 0.00052 0.00000 0.00085 0.00085 -0.15142 D42 -3.10519 0.00010 0.00000 0.00016 0.00016 -3.10502 D43 3.00629 0.00023 0.00000 0.00037 0.00037 3.00666 D44 0.05337 -0.00019 0.00000 -0.00032 -0.00032 0.05305 D45 -0.04971 0.00037 0.00000 0.00060 0.00060 -0.04911 D46 3.10868 0.00012 0.00000 0.00020 0.00020 3.10888 D47 -3.00018 -0.00006 0.00000 -0.00010 -0.00010 -3.00028 D48 0.15821 -0.00031 0.00000 -0.00050 -0.00050 0.15771 D49 -0.00150 0.00026 0.00000 0.00043 0.00043 -0.00107 D50 3.11806 0.00083 0.00000 0.00135 0.00135 3.11941 D51 0.02186 -0.00040 0.00000 -0.00065 -0.00065 0.02121 D52 -3.09715 -0.00098 0.00000 -0.00159 -0.00159 -3.09874 D53 -3.13627 -0.00015 0.00000 -0.00025 -0.00025 -3.13652 D54 0.02790 -0.00073 0.00000 -0.00119 -0.00119 0.02671 D55 3.10809 0.00110 0.00000 0.00179 0.00179 3.10988 D56 -0.02452 -0.00012 0.00000 -0.00020 -0.00020 -0.02472 D57 -0.01675 0.00085 0.00000 0.00139 0.00139 -0.01536 D58 3.13383 -0.00037 0.00000 -0.00060 -0.00060 3.13322 D59 -3.13547 -0.00052 0.00000 -0.00085 -0.00085 -3.13632 D60 0.01717 -0.00042 0.00000 -0.00068 -0.00068 0.01649 D61 -0.01587 0.00004 0.00000 0.00006 0.00006 -0.01580 D62 3.13678 0.00014 0.00000 0.00023 0.00023 3.13701 D63 -0.00743 0.00054 0.00000 0.00089 0.00089 -0.00654 D64 -3.12792 -0.00000 0.00000 -0.00000 -0.00000 -3.12792 D65 3.12279 0.00044 0.00000 0.00071 0.00071 3.12350 D66 0.00230 -0.00011 0.00000 -0.00018 -0.00018 0.00212 D67 -0.00611 -0.00028 0.00000 -0.00045 -0.00045 -0.00656 D68 3.12482 -0.00046 0.00000 -0.00075 -0.00075 3.12407 D69 3.12608 0.00100 0.00000 0.00163 0.00163 3.12771 D70 -0.02619 0.00082 0.00000 0.00134 0.00134 -0.02485 D71 1.80978 0.00137 0.00000 0.00224 0.00224 1.81201 D72 -1.32264 0.00013 0.00000 0.00021 0.00021 -1.32243 D73 0.01835 -0.00043 0.00000 -0.00069 -0.00069 0.01765 D74 -3.11237 -0.00024 0.00000 -0.00040 -0.00040 -3.11277 D75 3.13879 0.00012 0.00000 0.00020 0.00020 3.13899 D76 0.00807 0.00030 0.00000 0.00050 0.00050 0.00857 D77 2.03364 0.00001 0.00000 0.00002 0.00002 2.03366 D78 -0.11475 0.00034 0.00000 0.00055 0.00055 -0.11420 D79 -2.16110 0.00023 0.00000 0.00038 0.00038 -2.16073 D80 3.03391 0.00029 0.00000 0.00048 0.00048 3.03439 D81 0.91133 0.00019 0.00000 0.00031 0.00031 0.91164 D82 -1.12024 0.00028 0.00000 0.00046 0.00046 -1.11978 D83 -1.11147 -0.00005 0.00000 -0.00008 -0.00008 -1.11155 D84 3.04913 -0.00015 0.00000 -0.00025 -0.00025 3.04888 D85 1.01757 -0.00006 0.00000 -0.00010 -0.00010 1.01747 D86 0.97152 0.00014 0.00000 0.00023 0.00023 0.97175 D87 -1.15106 0.00004 0.00000 0.00006 0.00006 -1.15100 D88 3.10056 0.00013 0.00000 0.00021 0.00021 3.10077 D89 1.03242 0.00009 0.00000 0.00015 0.00015 1.03257 D90 -1.07281 -0.00018 0.00000 -0.00030 -0.00030 -1.07311 D91 -3.12903 0.00020 0.00000 0.00033 0.00033 -3.12870 D92 1.04892 -0.00007 0.00000 -0.00012 -0.00012 1.04881 D93 -1.10809 0.00019 0.00000 0.00031 0.00031 -1.10778 D94 3.06986 -0.00009 0.00000 -0.00014 -0.00014 3.06972 Item Value Threshold Converged? Maximum Force 0.030606 0.000450 NO RMS Force 0.002259 0.000300 NO Maximum Displacement 0.056771 0.001800 NO RMS Displacement 0.005116 0.001200 NO Predicted change in Energy=-5.696987D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 7.046519 -5.465080 2.389506 2 6 0 6.906573 -6.009124 3.798084 3 8 0 6.886305 -6.527232 1.503519 4 7 0 5.479930 -2.140422 1.878718 5 6 0 3.807025 -3.855861 1.748514 6 6 0 4.743818 -4.778313 1.942390 7 7 0 6.055085 -4.420305 2.097800 8 6 0 6.447366 -3.079939 2.110680 9 1 0 8.004342 -4.990290 2.269243 10 1 0 7.661201 -6.767093 3.968900 11 1 0 7.040966 -5.210073 4.517191 12 1 0 5.930995 -6.458600 3.948674 13 1 0 7.151126 -6.257199 0.633577 14 6 0 4.252662 -2.486580 1.713398 15 8 0 7.586267 -2.798402 2.312976 16 7 0 3.317535 -1.546995 1.474525 17 1 0 4.521476 -5.825830 1.963134 18 8 0 2.491433 -4.197116 1.587231 19 1 0 3.580242 -0.590292 1.561874 20 6 0 1.967430 -1.878615 1.332336 21 6 0 1.579179 -3.208993 1.379615 22 6 0 0.259840 -3.566309 1.191748 23 6 0 1.010085 -0.896826 1.124941 24 6 0 -0.686301 -2.579098 0.972332 25 1 0 -0.006808 -4.605500 1.230344 26 6 0 -0.318259 -1.244891 0.948571 27 8 0 1.431007 0.395714 1.095285 28 1 0 -1.716652 -2.851965 0.838156 29 1 0 -1.048472 -0.470755 0.805369 30 6 0 1.530939 1.039024 -0.167749 31 6 0 0.556879 2.209494 -0.244850 32 1 0 1.349954 0.326226 -0.964623 33 1 0 2.549195 1.400235 -0.267711 34 7 0 0.685051 3.013961 -1.444164 35 1 0 0.710209 2.845476 0.619002 36 1 0 -0.461208 1.840876 -0.186074 37 1 0 0.539377 2.471524 -2.273582 38 1 0 1.591693 3.434169 -1.511879 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.516463 0.000000 3 O 1.392410 2.352419 0.000000 4 N 3.710587 4.548201 4.621988 0.000000 5 C 3.673523 4.294702 4.083896 2.399645 0.000000 6 C 2.444175 3.104191 2.800282 2.739414 1.328941 7 N 1.469554 2.477971 2.341631 2.361497 2.344007 8 C 2.475001 3.411500 3.527767 1.368368 2.775719 9 H 1.075785 2.140204 2.049031 3.827128 4.378990 10 H 2.137184 1.083124 2.595399 5.525657 5.316018 11 H 2.142919 1.083356 3.292574 4.338333 4.467418 12 H 2.159278 1.084646 2.626045 4.809870 4.015744 13 H 1.929166 3.183622 0.948602 4.614231 4.265269 14 C 4.139350 4.878265 4.827732 1.285825 1.440401 15 O 2.721830 3.602259 3.879348 2.249038 3.964783 16 N 5.485792 6.179864 6.126968 2.278483 2.376034 17 H 2.586073 3.014851 2.509110 3.808936 2.106484 18 O 4.795850 5.259724 4.975073 3.639515 1.368667 19 H 6.038510 6.740093 6.795639 2.472267 3.278751 20 C 6.306940 6.894647 6.770102 3.564371 2.732548 21 C 6.000135 6.486205 6.260324 4.075146 2.349006 22 C 7.148354 7.545819 7.264593 5.454762 3.602271 23 C 7.675064 8.249234 8.147071 4.700450 4.119176 24 C 8.374591 8.797823 8.556535 6.247910 4.735247 25 H 7.199441 7.507215 7.161193 6.049900 3.921197 26 C 8.609660 9.111302 8.950801 5.940214 4.947226 27 O 8.219361 8.849231 8.823498 4.841439 4.914068 28 H 9.275140 9.648256 9.378762 7.306153 5.687493 29 H 9.642700 10.144586 10.006449 6.823482 5.993691 30 C 8.903063 9.710904 9.419199 5.467305 5.728223 31 C 10.390109 11.144937 10.929265 6.904184 7.164182 32 H 8.788644 9.679672 9.149470 5.587990 5.557713 33 H 8.626661 9.508734 9.208285 5.072732 5.768349 34 N 11.272065 12.149262 11.754947 7.784605 8.193558 35 H 10.599474 11.265231 11.259405 7.014008 7.468199 36 H 10.787797 11.479556 11.263477 7.443871 7.376535 37 H 11.272842 12.219972 11.641632 7.932257 8.178667 38 H 11.143274 12.067288 11.677117 7.595433 8.287485 6 7 8 9 10 6 C 0.000000 7 N 1.368117 0.000000 8 C 2.411405 1.396650 0.000000 9 H 3.283715 2.038106 2.469566 0.000000 10 H 4.071008 3.404120 4.303659 2.482661 0.000000 11 H 3.477485 2.729312 3.268199 2.455538 1.763413 12 H 2.873662 2.756044 3.880749 3.045520 1.757608 13 H 3.113716 2.592187 3.573807 2.237954 3.412410 14 C 2.354933 2.671290 2.307950 4.544516 5.918463 15 O 3.483806 2.240846 1.190497 2.231832 4.300954 16 N 3.562948 4.017284 3.542662 5.869755 7.234553 17 H 1.071054 2.084608 3.357192 3.594744 3.842778 18 O 2.353118 3.606953 4.143849 5.611276 6.245288 19 H 4.363281 4.591412 3.836656 6.279571 7.784655 20 C 4.060634 4.873915 4.703065 6.855992 7.954100 21 C 3.576929 4.692207 4.924465 6.726602 7.507028 22 C 4.705154 5.927487 6.274270 7.947705 8.528641 23 C 5.447470 6.230039 5.941522 8.184467 9.315872 24 C 5.938329 7.078348 7.241262 9.111701 9.808134 25 H 4.806799 6.126445 6.690193 8.087391 8.424400 26 C 6.252789 7.212732 7.105742 9.221598 10.163113 27 O 6.201843 6.751383 6.186683 8.578808 9.918607 28 H 6.831385 8.027845 8.265741 10.055753 10.633622 29 H 7.307428 8.229815 8.043585 10.223628 11.203133 30 C 6.972567 7.443446 6.806492 9.175865 10.753019 31 C 8.434686 8.925947 8.259810 10.659375 12.198614 32 H 6.784199 7.351616 6.858793 9.110659 10.699843 33 H 6.919203 7.194831 6.397221 8.776877 10.525526 34 N 9.416044 9.831129 9.109161 11.464268 13.177137 35 H 8.726025 9.140357 8.381564 10.831754 12.326377 36 H 8.685408 9.320973 8.787371 11.151634 12.543303 37 H 9.381465 9.850347 9.216552 11.490937 13.230306 38 H 9.450541 9.728536 8.895734 11.242351 13.074540 11 12 13 14 15 11 H 0.000000 12 H 1.764672 0.000000 13 H 4.023812 3.538241 0.000000 14 C 4.801386 4.856975 4.876954 0.000000 15 O 3.312412 4.337336 3.869498 3.401419 0.000000 16 N 6.044824 6.088962 6.131039 1.346976 4.526709 17 H 3.640081 2.515853 2.978063 3.359347 4.322112 18 O 5.505360 4.745663 5.183255 2.458409 5.332958 19 H 6.484819 6.757211 6.762158 2.017676 4.635530 20 C 6.854391 6.597829 6.821361 2.395228 5.777456 21 C 6.609071 6.008188 6.394899 2.789409 6.093018 22 C 7.729437 6.937434 7.419048 4.168999 7.451400 23 C 8.153710 7.944946 8.166237 3.658949 6.947920 24 C 8.899366 8.227865 8.664205 4.995107 8.383365 25 H 7.799999 6.788284 7.370228 4.781866 7.879878 26 C 9.089329 8.673901 9.000787 4.797923 8.170467 27 O 8.637472 8.681783 8.786022 4.080615 7.040765 28 H 9.787331 9.009421 9.501314 6.044193 9.419250 29 H 10.083539 9.718417 10.037224 5.743700 9.069154 30 C 9.558256 9.618721 9.244647 4.834912 7.585963 31 C 10.943966 11.027359 10.767573 6.288614 9.001878 32 H 9.648238 9.547790 8.919043 4.848648 7.706981 33 H 9.314905 9.538122 8.979220 4.683367 7.047027 34 N 11.982076 12.096779 11.492674 7.276950 9.773764 35 H 10.962036 11.176277 11.150979 6.494421 9.055555 36 H 11.318975 11.262225 11.144428 6.674986 9.619252 37 H 12.140518 12.146322 11.329493 7.366634 9.923069 38 H 11.864534 12.104300 11.376858 7.248341 9.455653 16 17 18 19 20 16 N 0.000000 17 H 4.471761 0.000000 18 O 2.778181 2.629655 0.000000 19 H 0.995954 5.334583 3.767668 0.000000 20 C 1.397488 4.743581 2.390606 2.076928 0.000000 21 C 2.406892 3.980633 1.360772 3.300768 1.386679 22 C 3.675199 4.884875 2.352516 4.474230 2.404982 23 C 2.422654 6.109624 3.646919 2.624992 1.386878 24 C 4.165109 6.216421 3.618574 4.744081 2.768134 25 H 4.523863 4.746740 2.556434 5.394324 3.368073 26 C 3.686040 6.740724 4.125274 4.000369 2.402760 27 O 2.734397 7.000840 4.739261 2.410213 2.348726 28 H 5.239366 7.001692 4.480907 5.804828 3.842406 29 H 4.546216 7.812910 5.198846 4.691651 3.369782 30 C 3.546333 7.785254 5.605324 3.137819 3.309591 31 C 4.968771 9.228199 6.938564 4.499309 4.603239 32 H 3.650995 7.515191 5.317476 3.492474 3.243242 33 H 3.508830 7.815534 5.896989 2.893551 3.694517 34 N 6.020883 10.221044 8.028201 5.514439 5.769814 35 H 5.179176 9.566817 7.328597 4.574997 4.940292 36 H 5.339864 9.392795 6.951262 5.029833 4.694514 37 H 6.157512 10.131779 7.949035 5.773413 5.828009 38 H 6.058806 10.315373 8.285561 5.440457 6.037914 21 22 23 24 25 21 C 0.000000 22 C 1.379718 0.000000 23 C 2.394753 2.773710 0.000000 24 C 2.386429 1.384887 2.393962 0.000000 25 H 2.118459 1.073550 3.847005 2.152809 0.000000 26 C 2.764735 2.404644 1.384469 1.384242 3.386752 27 O 3.618937 4.132621 1.359674 3.653439 5.205544 28 H 3.359040 2.131159 3.367478 1.074283 2.480376 29 H 3.838262 3.382813 2.126340 2.145729 4.285065 30 C 4.521317 4.967194 2.385341 4.393944 6.014980 31 C 5.748390 5.959190 3.425048 5.094865 6.995576 32 H 4.248031 4.581497 2.444922 4.042158 5.566023 33 H 4.989949 5.660187 3.095937 5.276479 6.696728 34 N 6.891905 7.101323 4.690438 6.245188 8.104804 35 H 6.163622 6.453050 3.788235 5.612583 7.510320 36 H 5.667074 5.626362 3.373200 4.574794 6.615775 37 H 6.833396 6.967215 4.808046 6.127563 7.915812 38 H 7.245170 7.621687 5.103783 6.893471 8.643568 26 27 28 29 30 26 C 0.000000 27 O 2.402716 0.000000 28 H 2.133162 4.530043 0.000000 29 H 1.073781 2.642468 2.473398 0.000000 30 C 3.143561 1.420946 5.167058 3.143208 0.000000 31 C 3.758045 2.418649 5.653337 3.296036 1.524710 32 H 2.985240 2.062672 4.770219 3.085531 1.084363 33 H 4.086358 2.029079 6.123854 4.194677 1.085039 34 N 4.986947 3.722965 6.736932 4.495415 2.499028 35 H 4.230540 2.597640 6.196654 3.758335 2.134443 36 H 3.290868 2.703858 4.964670 2.582921 2.147546 37 H 4.992950 4.056261 6.565982 4.545131 2.733091 38 H 5.620973 4.006911 7.482198 5.252480 2.747198 31 32 33 34 35 31 C 0.000000 32 H 2.166504 0.000000 33 H 2.150522 1.754240 0.000000 34 N 1.449810 2.809978 2.731884 0.000000 35 H 1.083617 3.043643 2.501370 2.070188 0.000000 36 H 1.084359 2.486083 3.043575 2.067082 1.740571 37 H 2.045658 2.640590 3.034889 1.001695 2.921655 38 H 2.043534 3.165001 2.569368 1.001578 2.379964 36 37 38 36 H 0.000000 37 H 2.399287 0.000000 38 H 2.917317 1.616863 0.000000 Stoichiometry C14H16N4O4 Framework group C1[X(C14H16N4O4)] Deg. of freedom 108 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.864694 -0.393362 0.272503 2 6 0 5.515374 0.252365 -0.935517 3 8 0 5.218962 0.348723 1.396162 4 7 0 1.422975 -1.639456 -0.336003 5 6 0 1.369901 0.722643 0.083484 6 6 0 2.687423 0.717157 0.257239 7 7 0 3.401004 -0.445381 0.152110 8 6 0 2.783541 -1.650365 -0.190506 9 1 0 5.179879 -1.418259 0.359448 10 1 0 6.590623 0.260012 -0.805376 11 1 0 5.272860 -0.309437 -1.829510 12 1 0 5.179299 1.276045 -1.060382 13 1 0 4.984806 -0.131454 2.180030 14 6 0 0.757057 -0.546115 -0.215566 15 8 0 3.441330 -2.631630 -0.337869 16 7 0 -0.583033 -0.559089 -0.350967 17 1 0 3.236837 1.602611 0.504772 18 8 0 0.640550 1.875962 0.189085 19 1 0 -1.014371 -1.397434 -0.671980 20 6 0 -1.337522 0.614439 -0.270029 21 6 0 -0.707466 1.816893 0.012838 22 6 0 -1.435984 2.980788 0.147868 23 6 0 -2.712536 0.591881 -0.449636 24 6 0 -2.810127 2.945054 -0.020556 25 1 0 -0.917970 3.894179 0.371222 26 6 0 -3.450321 1.757174 -0.329132 27 8 0 -3.289897 -0.605534 -0.735230 28 1 0 -3.379761 3.851244 0.071210 29 1 0 -4.511855 1.724287 -0.487466 30 6 0 -3.994670 -1.273905 0.301912 31 6 0 -5.471365 -1.399388 -0.056368 32 1 0 -3.863218 -0.747970 1.241037 33 1 0 -3.556330 -2.260811 0.407677 34 7 0 -6.246502 -2.191672 0.878190 35 1 0 -5.552497 -1.844424 -1.041043 36 1 0 -5.915916 -0.412442 -0.120750 37 1 0 -6.212971 -1.812650 1.804803 38 1 0 -5.916079 -3.136037 0.924606 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6052117 0.1333139 0.1138717 Standard basis: 6-31G(d) (6D, 7F) There are 362 symmetry adapted cartesian basis functions of A symmetry. There are 362 symmetry adapted basis functions of A symmetry. 362 basis functions, 680 primitive gaussians, 362 cartesian basis functions 80 alpha electrons 80 beta electrons nuclear repulsion energy 1792.9022445320 Hartrees. NAtoms= 38 NActive= 38 NUniq= 38 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 362 RedAO= T EigKep= 2.97D-04 NBF= 362 NBsUse= 362 1.00D-06 EigRej= -1.00D+00 NBFU= 362 Initial guess from the checkpoint file: "gau.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000243 -0.000006 0.000225 Ang= -0.04 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1056.70381999 A.U. after 12 cycles NFock= 12 Conv=0.44D-08 -V/T= 2.0013 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000208803 -0.000092450 -0.000591367 2 6 0.000269375 0.000508463 0.000233689 3 8 -0.000587282 -0.000136272 0.000167712 4 7 -0.003115438 0.001233327 -0.000023427 5 6 0.000014834 -0.000100662 0.000160796 6 6 0.000206727 -0.000448919 -0.000850341 7 7 -0.001817428 -0.002337516 0.001701023 8 6 -0.012256238 -0.003111823 -0.002120005 9 1 -0.000033215 -0.000157418 -0.000492348 10 1 -0.000038234 -0.000073465 0.000014951 11 1 -0.000121576 0.000020615 0.000006420 12 1 0.000090465 -0.000212833 -0.000119306 13 1 0.000132364 -0.000064628 0.000063132 14 6 0.000809789 0.000325132 -0.001490177 15 8 0.016859518 0.004574894 0.002985222 16 7 -0.000649320 0.000250609 0.002646506 17 1 -0.000052685 -0.000031253 -0.000070612 18 8 -0.000308041 0.000009821 -0.000413071 19 1 0.000107904 -0.000016479 -0.000669171 20 6 -0.000012986 0.000078923 0.000399709 21 6 0.000311859 -0.000194334 -0.001017646 22 6 -0.000141593 0.000068164 0.000613369 23 6 0.000461731 -0.000268875 -0.003822850 24 6 -0.000312230 0.000106760 0.002006902 25 1 0.000053966 -0.000026255 -0.000325184 26 6 -0.000013795 0.000036584 0.000269999 27 8 0.000092183 -0.000295746 0.000988855 28 1 0.000034794 -0.000009618 -0.000283578 29 1 0.000001779 -0.000021983 -0.000164910 30 6 0.000158018 0.000579503 -0.000079640 31 6 0.000011995 0.000179263 -0.000062181 32 1 -0.000344878 -0.000045063 0.000115609 33 1 0.000041547 -0.000113791 0.000137689 34 7 0.000368609 -0.000433912 -0.000233630 35 1 -0.000074831 0.000036001 -0.000008257 36 1 0.000036913 -0.000067040 0.000187941 37 1 -0.000304829 0.000071232 0.000021676 38 1 -0.000088578 0.000181041 0.000116498 ------------------------------------------------------------------- Cartesian Forces: Max 0.016859518 RMS 0.002173260 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017718002 RMS 0.001321440 Search for a local minimum. Step number 54 out of a maximum of 211 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 24 25 26 27 28 29 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 31 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= -1 0 1 1 1 1 0 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00591134 RMS(Int)= 0.00000526 Iteration 2 RMS(Cart)= 0.00001033 RMS(Int)= 0.00000060 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000060 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86570 0.00002 0.00000 0.00006 0.00006 2.86576 R2 2.63127 0.00006 0.00000 0.00017 0.00017 2.63144 R3 2.77705 -0.00005 0.00000 -0.00014 -0.00014 2.77692 R4 2.03294 -0.00004 0.00000 -0.00012 -0.00012 2.03282 R5 2.04681 0.00003 0.00000 0.00008 0.00008 2.04688 R6 2.04725 0.00000 0.00000 0.00001 0.00001 2.04726 R7 2.04968 -0.00001 0.00000 -0.00003 -0.00003 2.04966 R8 1.79260 -0.00004 0.00000 -0.00011 -0.00011 1.79249 R9 2.58584 0.00297 0.00000 0.00839 0.00839 2.59423 R10 2.42986 -0.00032 0.00000 -0.00089 -0.00089 2.42896 R11 2.51133 0.00027 0.00000 0.00077 0.00077 2.51210 R12 2.72196 0.00040 0.00000 0.00114 0.00114 2.72310 R13 2.58641 0.00028 0.00000 0.00078 0.00078 2.58719 R14 2.58537 0.00018 0.00000 0.00051 0.00051 2.58588 R15 2.02400 0.00004 0.00000 0.00011 0.00011 2.02411 R16 2.63929 0.00323 0.00000 0.00912 0.00913 2.64841 R17 2.24971 0.01772 0.00000 0.05000 0.05000 2.29971 R18 2.54542 0.00024 0.00000 0.00068 0.00068 2.54610 R19 1.88208 -0.00005 0.00000 -0.00013 -0.00013 1.88195 R20 2.64087 -0.00006 0.00000 -0.00016 -0.00016 2.64071 R21 2.57149 -0.00014 0.00000 -0.00039 -0.00039 2.57109 R22 2.62044 0.00002 0.00000 0.00005 0.00005 2.62049 R23 2.62082 0.00003 0.00000 0.00010 0.00010 2.62092 R24 2.60729 0.00004 0.00000 0.00011 0.00011 2.60740 R25 2.61706 -0.00001 0.00000 -0.00004 -0.00004 2.61702 R26 2.02872 0.00000 0.00000 0.00000 0.00000 2.02872 R27 2.61627 0.00000 0.00000 0.00001 0.00001 2.61628 R28 2.56941 0.00003 0.00000 0.00008 0.00008 2.56949 R29 2.61584 -0.00001 0.00000 -0.00002 -0.00002 2.61582 R30 2.03010 0.00000 0.00000 0.00001 0.00001 2.03011 R31 2.02915 0.00000 0.00000 0.00001 0.00001 2.02917 R32 2.68520 -0.00001 0.00000 -0.00004 -0.00004 2.68516 R33 2.88128 0.00001 0.00000 0.00002 0.00002 2.88130 R34 2.04915 0.00000 0.00000 0.00001 0.00001 2.04916 R35 2.05043 -0.00001 0.00000 -0.00003 -0.00003 2.05039 R36 2.73974 -0.00002 0.00000 -0.00007 -0.00007 2.73968 R37 2.04774 0.00000 0.00000 0.00001 0.00001 2.04775 R38 2.04914 -0.00000 0.00000 -0.00000 -0.00000 2.04914 R39 1.89293 -0.00001 0.00000 -0.00003 -0.00003 1.89290 R40 1.89271 -0.00001 0.00000 -0.00003 -0.00003 1.89267 A1 1.88257 -0.00006 0.00000 -0.00017 -0.00017 1.88240 A2 1.95754 -0.00006 0.00000 -0.00018 -0.00018 1.95737 A3 1.92233 0.00006 0.00000 0.00018 0.00018 1.92251 A4 1.91600 0.00001 0.00000 0.00002 0.00002 1.91602 A5 1.94763 0.00005 0.00000 0.00013 0.00013 1.94776 A6 1.83870 0.00001 0.00000 0.00003 0.00003 1.83873 A7 1.91054 0.00005 0.00000 0.00013 0.00013 1.91067 A8 1.91824 0.00006 0.00000 0.00017 0.00017 1.91841 A9 1.93974 -0.00010 0.00000 -0.00029 -0.00029 1.93946 A10 1.90185 0.00003 0.00000 0.00008 0.00008 1.90193 A11 1.89100 -0.00009 0.00000 -0.00024 -0.00024 1.89076 A12 1.90188 0.00005 0.00000 0.00015 0.00015 1.90203 A13 1.91162 0.00001 0.00000 0.00004 0.00004 1.91166 A14 2.10803 0.00053 0.00000 0.00150 0.00150 2.10953 A15 2.03233 0.00036 0.00000 0.00101 0.00101 2.03334 A16 2.11964 -0.00022 0.00000 -0.00062 -0.00062 2.11903 A17 2.13121 -0.00014 0.00000 -0.00039 -0.00039 2.13082 A18 2.10663 0.00027 0.00000 0.00076 0.00076 2.10739 A19 2.13573 -0.00019 0.00000 -0.00055 -0.00055 2.13519 A20 2.04058 -0.00008 0.00000 -0.00021 -0.00021 2.04037 A21 2.07502 -0.00040 0.00000 -0.00113 -0.00113 2.07388 A22 2.08401 0.00024 0.00000 0.00067 0.00067 2.08468 A23 2.11927 0.00020 0.00000 0.00055 0.00055 2.11982 A24 2.04743 -0.00156 0.00000 -0.00441 -0.00441 2.04302 A25 2.14455 0.00034 0.00000 0.00095 0.00095 2.14550 A26 2.09119 0.00123 0.00000 0.00346 0.00346 2.09465 A27 2.15086 0.00021 0.00000 0.00060 0.00060 2.15146 A28 2.09167 -0.00008 0.00000 -0.00024 -0.00023 2.09144 A29 2.04053 -0.00012 0.00000 -0.00035 -0.00035 2.04018 A30 2.06166 0.00000 0.00000 0.00001 0.00001 2.06166 A31 2.12142 0.00010 0.00000 0.00028 0.00028 2.12170 A32 2.08484 -0.00003 0.00000 -0.00010 -0.00010 2.08474 A33 2.07296 0.00010 0.00000 0.00029 0.00029 2.07325 A34 2.08827 0.00003 0.00000 0.00009 0.00009 2.08836 A35 2.11077 -0.00001 0.00000 -0.00003 -0.00003 2.11074 A36 2.08403 -0.00002 0.00000 -0.00005 -0.00005 2.08398 A37 2.11083 0.00004 0.00000 0.00012 0.00012 2.11095 A38 2.06437 -0.00003 0.00000 -0.00008 -0.00008 2.06429 A39 2.10779 -0.00000 0.00000 -0.00001 -0.00001 2.10777 A40 2.08318 0.00002 0.00000 0.00004 0.00004 2.08322 A41 2.07522 -0.00001 0.00000 -0.00003 -0.00003 2.07519 A42 2.12473 -0.00001 0.00000 -0.00001 -0.00001 2.12472 A43 2.09830 0.00002 0.00000 0.00006 0.00006 2.09836 A44 2.05164 -0.00004 0.00000 -0.00011 -0.00011 2.05153 A45 2.13322 0.00002 0.00000 0.00007 0.00007 2.13329 A46 2.10383 0.00000 0.00000 0.00001 0.00001 2.10384 A47 2.08746 0.00001 0.00000 0.00003 0.00003 2.08749 A48 2.09172 -0.00001 0.00000 -0.00002 -0.00002 2.09170 A49 2.08890 -0.00000 0.00000 -0.00001 -0.00001 2.08890 A50 2.08083 0.00003 0.00000 0.00007 0.00007 2.08091 A51 2.11340 -0.00003 0.00000 -0.00007 -0.00007 2.11332 A52 2.06183 0.00005 0.00000 0.00013 0.00013 2.06196 A53 1.92577 -0.00005 0.00000 -0.00015 -0.00015 1.92562 A54 1.92183 -0.00015 0.00000 -0.00041 -0.00041 1.92142 A55 1.87403 0.00006 0.00000 0.00016 0.00016 1.87419 A56 1.93996 -0.00012 0.00000 -0.00035 -0.00035 1.93961 A57 1.91698 0.00016 0.00000 0.00044 0.00044 1.91742 A58 1.88363 0.00012 0.00000 0.00034 0.00034 1.88397 A59 1.99469 0.00003 0.00000 0.00008 0.00008 1.99478 A60 1.89636 0.00005 0.00000 0.00013 0.00013 1.89649 A61 1.91357 -0.00010 0.00000 -0.00029 -0.00029 1.91328 A62 1.89788 0.00003 0.00000 0.00010 0.00010 1.89798 A63 1.89280 0.00003 0.00000 0.00010 0.00010 1.89290 A64 1.86414 -0.00005 0.00000 -0.00013 -0.00013 1.86401 A65 1.95155 0.00007 0.00000 0.00019 0.00019 1.95173 A66 1.94846 0.00007 0.00000 0.00020 0.00020 1.94866 A67 1.87848 0.00012 0.00000 0.00035 0.00035 1.87883 D1 1.03838 0.00003 0.00000 0.00008 0.00008 1.03846 D2 3.12661 0.00013 0.00000 0.00036 0.00036 3.12698 D3 -1.04978 0.00017 0.00000 0.00048 0.00048 -1.04931 D4 -3.13284 -0.00004 0.00000 -0.00012 -0.00012 -3.13296 D5 -1.04461 0.00006 0.00000 0.00016 0.00016 -1.04445 D6 1.06218 0.00010 0.00000 0.00028 0.00028 1.06245 D7 -1.09101 -0.00003 0.00000 -0.00008 -0.00008 -1.09109 D8 0.99722 0.00007 0.00000 0.00020 0.00020 0.99742 D9 3.10400 0.00011 0.00000 0.00032 0.00032 3.10432 D10 -2.93080 0.00003 0.00000 0.00008 0.00008 -2.93072 D11 1.21469 0.00014 0.00000 0.00039 0.00039 1.21508 D12 -0.81711 0.00010 0.00000 0.00027 0.00027 -0.81684 D13 -1.24564 -0.00056 0.00000 -0.00159 -0.00159 -1.24723 D14 1.79130 -0.00021 0.00000 -0.00058 -0.00058 1.79072 D15 0.84693 -0.00068 0.00000 -0.00191 -0.00191 0.84502 D16 -2.39931 -0.00032 0.00000 -0.00090 -0.00090 -2.40021 D17 2.94621 -0.00061 0.00000 -0.00173 -0.00173 2.94448 D18 -0.30003 -0.00026 0.00000 -0.00072 -0.00072 -0.30075 D19 0.05010 -0.00013 0.00000 -0.00037 -0.00037 0.04973 D20 -3.09673 -0.00009 0.00000 -0.00025 -0.00025 -3.09698 D21 -0.00745 0.00008 0.00000 0.00023 0.00023 -0.00721 D22 -3.13146 -0.00023 0.00000 -0.00065 -0.00065 -3.13211 D23 0.00016 0.00011 0.00000 0.00031 0.00031 0.00047 D24 -3.11708 0.00009 0.00000 0.00024 0.00024 -3.11684 D25 3.13812 0.00024 0.00000 0.00068 0.00068 3.13880 D26 0.02089 0.00022 0.00000 0.00061 0.00061 0.02149 D27 -0.01913 -0.00011 0.00000 -0.00032 -0.00032 -0.01945 D28 3.10536 0.00019 0.00000 0.00054 0.00054 3.10590 D29 3.12611 -0.00024 0.00000 -0.00069 -0.00069 3.12542 D30 -0.03257 0.00006 0.00000 0.00017 0.00017 -0.03241 D31 -3.13105 -0.00024 0.00000 -0.00067 -0.00067 -3.13172 D32 0.00671 -0.00010 0.00000 -0.00028 -0.00028 0.00643 D33 3.07880 0.00026 0.00000 0.00074 0.00074 3.07954 D34 0.04405 -0.00010 0.00000 -0.00029 -0.00029 0.04376 D35 -0.08587 0.00029 0.00000 0.00080 0.00080 -0.08506 D36 -3.12061 -0.00008 0.00000 -0.00023 -0.00023 -3.12084 D37 -3.10319 -0.00018 0.00000 -0.00050 -0.00050 -3.10369 D38 0.04347 -0.00022 0.00000 -0.00062 -0.00062 0.04286 D39 -0.06898 0.00015 0.00000 0.00043 0.00043 -0.06855 D40 3.07768 0.00011 0.00000 0.00031 0.00031 3.07800 D41 -0.15142 0.00052 0.00000 0.00148 0.00148 -0.14994 D42 -3.10502 0.00011 0.00000 0.00032 0.00032 -3.10470 D43 3.00666 0.00023 0.00000 0.00064 0.00064 3.00730 D44 0.05305 -0.00018 0.00000 -0.00051 -0.00051 0.05254 D45 -0.04911 0.00035 0.00000 0.00099 0.00099 -0.04812 D46 3.10888 0.00011 0.00000 0.00031 0.00031 3.10919 D47 -3.00028 -0.00007 0.00000 -0.00019 -0.00019 -3.00047 D48 0.15771 -0.00031 0.00000 -0.00087 -0.00087 0.15684 D49 -0.00107 0.00027 0.00000 0.00077 0.00077 -0.00030 D50 3.11941 0.00080 0.00000 0.00225 0.00225 3.12166 D51 0.02121 -0.00040 0.00000 -0.00112 -0.00112 0.02009 D52 -3.09874 -0.00093 0.00000 -0.00264 -0.00264 -3.10138 D53 -3.13652 -0.00016 0.00000 -0.00045 -0.00045 -3.13697 D54 0.02671 -0.00070 0.00000 -0.00197 -0.00197 0.02474 D55 3.10988 0.00105 0.00000 0.00295 0.00295 3.11283 D56 -0.02472 -0.00010 0.00000 -0.00030 -0.00030 -0.02502 D57 -0.01536 0.00080 0.00000 0.00227 0.00227 -0.01309 D58 3.13322 -0.00035 0.00000 -0.00097 -0.00097 3.13225 D59 -3.13632 -0.00048 0.00000 -0.00135 -0.00135 -3.13768 D60 0.01649 -0.00039 0.00000 -0.00110 -0.00110 0.01539 D61 -0.01580 0.00004 0.00000 0.00012 0.00012 -0.01568 D62 3.13701 0.00013 0.00000 0.00038 0.00038 3.13739 D63 -0.00654 0.00051 0.00000 0.00143 0.00143 -0.00511 D64 -3.12792 -0.00001 0.00000 -0.00002 -0.00002 -3.12794 D65 3.12350 0.00042 0.00000 0.00118 0.00118 3.12468 D66 0.00212 -0.00010 0.00000 -0.00027 -0.00027 0.00185 D67 -0.00656 -0.00026 0.00000 -0.00074 -0.00074 -0.00730 D68 3.12407 -0.00043 0.00000 -0.00121 -0.00121 3.12286 D69 3.12771 0.00094 0.00000 0.00266 0.00266 3.13036 D70 -0.02485 0.00078 0.00000 0.00219 0.00219 -0.02266 D71 1.81201 0.00132 0.00000 0.00374 0.00374 1.81575 D72 -1.32243 0.00015 0.00000 0.00042 0.00042 -1.32201 D73 0.01765 -0.00040 0.00000 -0.00113 -0.00113 0.01653 D74 -3.11277 -0.00023 0.00000 -0.00065 -0.00065 -3.11342 D75 3.13899 0.00012 0.00000 0.00033 0.00033 3.13931 D76 0.00857 0.00028 0.00000 0.00080 0.00080 0.00937 D77 2.03366 0.00003 0.00000 0.00010 0.00010 2.03375 D78 -0.11420 0.00033 0.00000 0.00092 0.00092 -0.11328 D79 -2.16073 0.00023 0.00000 0.00064 0.00064 -2.16008 D80 3.03439 0.00027 0.00000 0.00077 0.00077 3.03517 D81 0.91164 0.00018 0.00000 0.00050 0.00050 0.91213 D82 -1.11978 0.00026 0.00000 0.00074 0.00074 -1.11904 D83 -1.11155 -0.00003 0.00000 -0.00009 -0.00009 -1.11164 D84 3.04888 -0.00013 0.00000 -0.00037 -0.00037 3.04851 D85 1.01747 -0.00005 0.00000 -0.00013 -0.00013 1.01734 D86 0.97175 0.00014 0.00000 0.00039 0.00039 0.97215 D87 -1.15100 0.00004 0.00000 0.00012 0.00012 -1.15089 D88 3.10077 0.00013 0.00000 0.00036 0.00036 3.10113 D89 1.03257 0.00009 0.00000 0.00024 0.00024 1.03282 D90 -1.07311 -0.00017 0.00000 -0.00048 -0.00048 -1.07358 D91 -3.12870 0.00019 0.00000 0.00054 0.00054 -3.12816 D92 1.04881 -0.00006 0.00000 -0.00018 -0.00018 1.04863 D93 -1.10778 0.00017 0.00000 0.00049 0.00049 -1.10729 D94 3.06972 -0.00008 0.00000 -0.00023 -0.00023 3.06949 Item Value Threshold Converged? Maximum Force 0.017718 0.000450 NO RMS Force 0.001321 0.000300 NO Maximum Displacement 0.058154 0.001800 NO RMS Displacement 0.005909 0.001200 NO Predicted change in Energy=-9.049343D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 7.045666 -5.469641 2.391361 2 6 0 6.903905 -6.012989 3.800060 3 8 0 6.882374 -6.531709 1.505699 4 7 0 5.480807 -2.137945 1.878509 5 6 0 3.809081 -3.855171 1.747244 6 6 0 4.745338 -4.778495 1.942339 7 7 0 6.057162 -4.422247 2.099467 8 6 0 6.453427 -3.078021 2.112748 9 1 0 8.004749 -4.997573 2.271007 10 1 0 7.656282 -6.773154 3.971297 11 1 0 7.040188 -5.214238 4.519155 12 1 0 5.927082 -6.459879 3.950164 13 1 0 7.148134 -6.262863 0.635740 14 6 0 4.254502 -2.485190 1.711998 15 8 0 7.617041 -2.788416 2.320389 16 7 0 3.318609 -1.546025 1.472437 17 1 0 4.521718 -5.825805 1.962813 18 8 0 2.493162 -4.196460 1.585194 19 1 0 3.580786 -0.589184 1.559070 20 6 0 1.968851 -1.878235 1.329170 21 6 0 1.580914 -3.208704 1.377159 22 6 0 0.261299 -3.566281 1.191311 23 6 0 1.011251 -0.896833 1.120772 24 6 0 -0.685348 -2.579321 0.973087 25 1 0 -0.005135 -4.605496 1.230756 26 6 0 -0.317348 -1.245160 0.946806 27 8 0 1.431779 0.395891 1.091614 28 1 0 -1.715855 -2.852390 0.840478 29 1 0 -1.047888 -0.471265 0.803909 30 6 0 1.528468 1.040884 -0.170793 31 6 0 0.553954 2.211256 -0.243705 32 1 0 1.344740 0.328967 -0.967831 33 1 0 2.546508 1.401963 -0.273205 34 7 0 0.678084 3.016923 -1.442596 35 1 0 0.709615 2.846395 0.620358 36 1 0 -0.463765 1.842099 -0.182061 37 1 0 0.529665 2.475487 -2.272160 38 1 0 1.584196 3.437827 -1.512759 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.516494 0.000000 3 O 1.392498 2.352366 0.000000 4 N 3.716451 4.553409 4.626937 0.000000 5 C 3.673811 4.295133 4.082564 2.400159 0.000000 6 C 2.443525 3.103951 2.798453 2.741804 1.329348 7 N 1.469482 2.477791 2.341659 2.366230 2.345103 8 C 2.479560 3.415257 3.532770 1.372809 2.780310 9 H 1.075720 2.140311 2.049145 3.834294 4.379845 10 H 2.137333 1.083164 2.595458 5.531512 5.316201 11 H 2.143074 1.083362 3.292652 4.343762 4.468849 12 H 2.159089 1.084632 2.625481 4.813526 4.015382 13 H 1.929225 3.183552 0.948544 4.619459 4.264000 14 C 4.142352 4.881055 4.829346 1.285352 1.441003 15 O 2.742348 3.618819 3.900730 2.276372 3.995875 16 N 5.489093 6.182713 6.128505 2.278237 2.376601 17 H 2.584729 3.014188 2.505983 3.811466 2.106590 18 O 4.795434 5.259283 4.972413 3.639991 1.369080 19 H 6.042927 6.744094 6.798304 2.471999 3.279359 20 C 6.308764 6.896104 6.769690 3.564135 2.733040 21 C 6.000330 6.486038 6.258144 4.075174 2.349385 22 C 7.147765 7.544280 7.261628 5.454874 3.602676 23 C 7.677183 8.250879 8.146783 4.700154 4.119718 24 C 8.374607 8.796511 8.554266 6.247885 4.735716 25 H 7.197746 7.504478 7.157071 6.050119 3.921478 26 C 8.610863 9.111517 8.949635 5.940011 4.947754 27 O 8.222502 8.851756 8.824517 4.840883 4.914564 28 H 9.274670 9.646180 9.376005 7.306154 5.687945 29 H 9.644138 10.144882 10.005526 6.823228 5.994234 30 C 8.910165 9.717001 9.424388 5.470427 5.731615 31 C 10.396254 11.149534 10.933835 6.906028 7.166677 32 H 8.798215 9.688008 9.157108 5.594135 5.563418 33 H 8.634888 9.516296 9.214520 5.076507 5.771807 34 N 11.281272 12.156709 11.762739 7.789001 8.197798 35 H 10.603700 11.268026 11.262132 7.013619 7.469106 36 H 10.792387 11.482258 11.266542 7.444772 7.378233 37 H 11.284138 12.229351 11.651555 7.938867 8.184584 38 H 11.154049 12.076558 11.686464 7.600888 8.292500 6 7 8 9 10 6 C 0.000000 7 N 1.368387 0.000000 8 C 2.416240 1.401480 0.000000 9 H 3.283257 2.038018 2.473120 0.000000 10 H 4.070495 3.404070 4.307559 2.482963 0.000000 11 H 3.477958 2.729190 3.270857 2.455910 1.763502 12 H 2.873140 2.755711 3.884598 3.045424 1.757476 13 H 3.111909 2.592409 3.578741 2.238045 3.412412 14 C 2.356528 2.674305 2.312428 4.548507 5.921417 15 O 3.514258 2.269676 1.216956 2.243464 4.313371 16 N 3.564438 4.020633 3.547407 5.874590 7.237581 17 H 1.071114 2.084764 3.362187 3.593391 3.841480 18 O 2.353426 3.607985 4.148845 5.611569 6.244249 19 H 4.365020 4.595306 3.840955 6.285872 7.789094 20 C 4.061572 4.876438 4.707963 6.859256 7.955372 21 C 3.577325 4.693742 4.929458 6.727902 7.506327 22 C 4.705328 5.928698 6.279323 7.948293 8.526320 23 C 5.448456 6.232785 5.946333 8.188292 9.317353 24 C 5.938701 7.080011 7.246354 9.113195 9.806135 25 H 4.806587 6.126964 6.695081 8.086661 8.420607 26 C 6.253506 7.215046 7.110710 9.224500 10.162925 27 O 6.203038 6.754583 6.190940 8.583959 9.921301 28 H 6.831618 8.029278 8.270838 10.056758 10.630681 29 H 7.308195 8.232282 8.048476 10.226929 11.203068 30 C 6.977015 7.450433 6.814335 9.185181 10.759470 31 C 8.438193 8.931916 8.266385 10.667959 12.203644 32 H 6.791121 7.361337 6.869951 9.122380 10.708439 33 H 6.923983 7.202478 6.405236 8.787461 10.533666 34 N 9.421723 9.839814 9.118301 11.476193 13.185260 35 H 8.727751 9.144243 8.385542 10.838425 12.329667 36 H 8.687928 9.325766 8.793253 11.158602 12.546240 37 H 9.389045 9.861191 9.228209 11.504950 13.240347 38 H 9.457191 9.738397 8.905616 11.255948 13.084695 11 12 13 14 15 11 H 0.000000 12 H 1.764760 0.000000 13 H 4.023951 3.537681 0.000000 14 C 4.804986 4.858504 4.878755 0.000000 15 O 3.324446 4.357954 3.889691 3.430562 0.000000 16 N 6.048837 6.090092 6.133016 1.347336 4.554018 17 H 3.640274 2.515286 2.974929 3.360658 4.351393 18 O 5.506310 4.744255 5.180757 2.459032 5.364441 19 H 6.490046 6.759252 6.765289 2.017949 4.659140 20 C 6.857360 6.597626 6.821348 2.395653 5.806290 21 C 6.610445 6.006635 6.393084 2.789921 6.123818 22 C 7.729402 6.934355 7.416786 4.169597 7.482435 23 C 8.157026 7.944704 8.166447 3.659385 6.975215 24 C 8.899511 8.224715 8.662893 4.995695 8.413596 25 H 7.798763 6.784181 7.366828 4.782446 7.911172 26 C 9.091128 8.672160 9.000418 4.798438 8.198957 27 O 8.641519 8.682203 8.787692 4.080842 7.064500 28 H 9.786690 9.005477 9.499660 6.044795 9.449719 29 H 10.085426 9.716616 10.037214 5.744202 9.096697 30 C 9.565627 9.622449 9.250722 4.838322 7.611849 31 C 10.949614 11.029398 10.773455 6.290901 9.025437 32 H 9.657757 9.553689 8.927656 4.854655 7.737715 33 H 9.323840 9.543253 8.986139 4.687028 7.070807 34 N 11.990449 12.101389 11.501976 7.281172 9.798528 35 H 10.965883 11.176596 11.154969 6.494898 9.074896 36 H 11.322661 11.262373 11.149001 6.676446 9.643825 37 H 12.150751 12.152786 11.341022 7.372669 9.951437 38 H 11.874766 12.110688 11.387574 7.253394 9.479153 16 17 18 19 20 16 N 0.000000 17 H 4.472634 0.000000 18 O 2.778287 2.629144 0.000000 19 H 0.995885 5.335781 3.767764 0.000000 20 C 1.397403 4.743622 2.390527 2.076738 0.000000 21 C 2.406899 3.980017 1.360565 3.300676 1.386703 22 C 3.675270 4.883834 2.352336 4.474075 2.405044 23 C 2.422606 6.109597 3.646819 2.624741 1.386930 24 C 4.165180 6.215525 3.618389 4.743830 2.768228 25 H 4.523941 4.745256 2.556252 5.394198 3.368123 26 C 3.686053 6.740263 4.125128 4.000078 2.402850 27 O 2.734263 7.001158 4.739182 2.409797 2.348729 28 H 5.239446 7.000583 4.480732 5.804557 3.842506 29 H 4.546244 7.812469 5.198704 4.691354 3.369892 30 C 3.549212 7.788661 5.607486 3.140312 3.311356 31 C 4.970475 9.230722 6.940045 4.500464 4.604325 32 H 3.656045 7.520843 5.321306 3.496875 3.246147 33 H 3.511985 7.819326 5.899054 2.896831 3.696078 34 N 6.024142 10.225662 8.030872 5.517217 5.771597 35 H 5.179405 9.567725 7.328967 4.574714 4.940669 36 H 5.340703 9.394269 6.952036 5.030017 4.694926 37 H 6.162206 10.138192 7.952948 5.777532 5.830586 38 H 6.062868 10.321023 8.288901 5.444201 6.040284 21 22 23 24 25 21 C 0.000000 22 C 1.379777 0.000000 23 C 2.394786 2.773690 0.000000 24 C 2.386491 1.384865 2.393956 0.000000 25 H 2.118493 1.073550 3.846988 2.152781 0.000000 26 C 2.764798 2.404624 1.384475 1.384233 3.386733 27 O 3.618962 4.132647 1.359717 3.653514 5.205570 28 H 3.359118 2.131165 3.367473 1.074289 2.480376 29 H 3.838332 3.382776 2.126397 2.145683 4.285020 30 C 4.523042 4.968602 2.385456 4.394920 6.016467 31 C 5.749593 5.960273 3.425075 5.095692 6.996765 32 H 4.250868 4.583525 2.444599 4.043088 5.568202 33 H 4.991425 5.661310 3.095909 5.277192 6.697936 34 N 6.893805 7.102798 4.690345 6.245992 8.106470 35 H 6.164100 6.453633 3.788556 5.613264 7.510933 36 H 5.667671 5.626939 3.372655 4.575197 6.616485 37 H 6.836131 6.969262 4.807958 6.128538 7.918128 38 H 7.247622 7.623620 5.104217 6.894660 8.645686 26 27 28 29 30 26 C 0.000000 27 O 2.402803 0.000000 28 H 2.133147 4.530122 0.000000 29 H 1.073788 2.642628 2.473312 0.000000 30 C 3.143574 1.420928 5.167773 3.142332 0.000000 31 C 3.758097 2.418513 5.654024 3.295347 1.524718 32 H 2.984334 2.062370 4.770562 3.082873 1.084366 33 H 4.086240 2.029170 6.124341 4.193905 1.085022 34 N 4.986529 3.722913 6.737373 4.493686 2.499073 35 H 4.231080 2.597801 6.197379 3.758906 2.134552 36 H 3.290433 2.703119 4.965032 2.581664 2.147340 37 H 4.992233 4.056292 6.566365 4.542491 2.733393 38 H 5.621005 4.007413 7.482973 5.251268 2.747602 31 32 33 34 35 31 C 0.000000 32 H 2.166267 0.000000 33 H 2.150837 1.754444 0.000000 34 N 1.449774 2.809793 2.732504 0.000000 35 H 1.083622 3.043546 2.501802 2.070230 0.000000 36 H 1.084356 2.485497 3.043645 2.067118 1.740490 37 H 2.045736 2.640676 3.035776 1.001677 2.921748 38 H 2.043618 3.165327 2.570463 1.001560 2.380099 36 37 38 36 H 0.000000 37 H 2.399291 0.000000 38 H 2.917405 1.617042 0.000000 Stoichiometry C14H16N4O4 Framework group C1[X(C14H16N4O4)] Deg. of freedom 108 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.866973 -0.386174 0.273469 2 6 0 5.516064 0.258980 -0.935751 3 8 0 5.218636 0.359674 1.395563 4 7 0 1.421729 -1.640463 -0.334028 5 6 0 1.369553 0.722442 0.083965 6 6 0 2.687577 0.718715 0.257069 7 7 0 3.403566 -0.442716 0.152561 8 6 0 2.786857 -1.653798 -0.189632 9 1 0 5.185110 -1.409881 0.362826 10 1 0 6.591296 0.270298 -0.805396 11 1 0 5.275449 -0.305214 -1.828759 12 1 0 5.176990 1.281430 -1.062441 13 1 0 4.985870 -0.119387 2.180455 14 6 0 0.756517 -0.547242 -0.213654 15 8 0 3.458216 -2.657592 -0.340158 16 7 0 -0.583975 -0.560048 -0.348679 17 1 0 3.235564 1.605397 0.503628 18 8 0 0.639413 1.875843 0.188568 19 1 0 -1.015636 -1.398751 -0.668104 20 6 0 -1.338502 0.613390 -0.268245 21 6 0 -0.708407 1.816331 0.012570 22 6 0 -1.436777 2.980800 0.144000 23 6 0 -2.713659 0.590507 -0.447123 24 6 0 -2.810725 2.945103 -0.025837 25 1 0 -0.918698 3.894608 0.365495 26 6 0 -3.451172 1.756383 -0.330589 27 8 0 -3.290846 -0.607249 -0.731847 28 1 0 -3.380201 3.851678 0.063135 29 1 0 -4.512639 1.723401 -0.489399 30 6 0 -3.998870 -1.273245 0.304582 31 6 0 -5.474543 -1.398758 -0.057915 32 1 0 -3.870345 -0.744707 1.242654 33 1 0 -3.560990 -2.259925 0.414108 34 7 0 -6.253157 -2.187947 0.876315 35 1 0 -5.553061 -1.846168 -1.041732 36 1 0 -5.917979 -0.411579 -0.126257 37 1 0 -6.222581 -1.806449 1.801994 38 1 0 -5.923961 -3.132547 0.926144 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6038146 0.1331334 0.1136810 Standard basis: 6-31G(d) (6D, 7F) There are 362 symmetry adapted cartesian basis functions of A symmetry. There are 362 symmetry adapted basis functions of A symmetry. 362 basis functions, 680 primitive gaussians, 362 cartesian basis functions 80 alpha electrons 80 beta electrons nuclear repulsion energy 1791.0657439206 Hartrees. NAtoms= 38 NActive= 38 NUniq= 38 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 362 RedAO= T EigKep= 2.96D-04 NBF= 362 NBsUse= 362 1.00D-06 EigRej= -1.00D+00 NBFU= 362 Initial guess from the checkpoint file: "gau.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 0.000554 0.000055 -0.000101 Ang= 0.06 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1056.70346915 A.U. after 12 cycles NFock= 12 Conv=0.50D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000989714 -0.000404934 -0.000411935 2 6 0.000193535 0.000560861 0.000269785 3 8 -0.000752784 0.000104491 0.000270978 4 7 0.005174343 -0.001988073 0.001659144 5 6 -0.000045709 0.000268608 0.000115127 6 6 0.000014266 0.000462205 -0.000919069 7 7 0.002288174 0.004659554 0.002142726 8 6 0.021018126 0.005425821 0.003739637 9 1 -0.000028038 0.000108730 -0.000494742 10 1 -0.000046221 -0.000012804 -0.000048678 11 1 -0.000106023 0.000015733 -0.000046509 12 1 0.000062609 -0.000230187 -0.000085565 13 1 0.000229252 -0.000060398 -0.000025164 14 6 -0.000801414 -0.000874903 -0.001523482 15 8 -0.029069867 -0.007958554 -0.005178533 16 7 0.000041486 -0.000117684 0.002652576 17 1 0.000118613 0.000049520 -0.000044701 18 8 0.000626632 -0.000133034 -0.000312776 19 1 0.000148769 0.000093948 -0.000652066 20 6 -0.000207322 -0.000069754 0.000306394 21 6 -0.000007531 0.000149231 -0.000968837 22 6 -0.000053963 0.000034111 0.000636048 23 6 0.000485201 -0.000127275 -0.003482045 24 6 -0.000274979 0.000116404 0.001784515 25 1 0.000048814 -0.000022820 -0.000300619 26 6 -0.000002764 0.000023790 0.000260545 27 8 0.000118338 -0.000443403 0.000971521 28 1 0.000043959 -0.000010768 -0.000252766 29 1 0.000018635 -0.000026243 -0.000156189 30 6 0.000060029 0.000546317 -0.000147448 31 6 0.000030787 0.000192338 -0.000053666 32 1 -0.000289348 -0.000019503 0.000079996 33 1 0.000034626 -0.000110327 0.000133914 34 7 0.000336772 -0.000424817 -0.000197674 35 1 -0.000060314 0.000038622 -0.000017681 36 1 0.000028020 -0.000054104 0.000174577 37 1 -0.000282649 0.000069604 0.000018103 38 1 -0.000081772 0.000169694 0.000104556 ------------------------------------------------------------------- Cartesian Forces: Max 0.029069867 RMS 0.003652289 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.030573167 RMS 0.002253560 Search for a local minimum. Step number 55 out of a maximum of 211 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 24 25 26 27 28 29 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 31 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 -1 0 1 1 1 1 0 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00510145 RMS(Int)= 0.00000462 Iteration 2 RMS(Cart)= 0.00000898 RMS(Int)= 0.00000057 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000057 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86576 -0.00005 0.00000 -0.00008 -0.00008 2.86568 R2 2.63144 -0.00013 0.00000 -0.00021 -0.00021 2.63123 R3 2.77692 0.00019 0.00000 0.00032 0.00032 2.77723 R4 2.03282 0.00008 0.00000 0.00013 0.00013 2.03294 R5 2.04688 -0.00003 0.00000 -0.00005 -0.00005 2.04683 R6 2.04726 -0.00003 0.00000 -0.00005 -0.00005 2.04720 R7 2.04966 0.00003 0.00000 0.00004 0.00004 2.04970 R8 1.79249 0.00007 0.00000 0.00011 0.00011 1.79260 R9 2.59423 -0.00516 0.00000 -0.00844 -0.00843 2.58580 R10 2.42896 0.00057 0.00000 0.00094 0.00094 2.42990 R11 2.51210 -0.00046 0.00000 -0.00075 -0.00075 2.51135 R12 2.72310 -0.00070 0.00000 -0.00115 -0.00115 2.72195 R13 2.58719 -0.00046 0.00000 -0.00074 -0.00074 2.58644 R14 2.58588 -0.00034 0.00000 -0.00056 -0.00056 2.58532 R15 2.02411 -0.00007 0.00000 -0.00012 -0.00012 2.02399 R16 2.64841 -0.00562 0.00000 -0.00919 -0.00919 2.63923 R17 2.29971 -0.03057 0.00000 -0.05000 -0.05000 2.24971 R18 2.54610 -0.00047 0.00000 -0.00077 -0.00077 2.54533 R19 1.88195 0.00007 0.00000 0.00012 0.00012 1.88207 R20 2.64071 0.00008 0.00000 0.00013 0.00013 2.64084 R21 2.57109 0.00023 0.00000 0.00037 0.00037 2.57147 R22 2.62049 -0.00004 0.00000 -0.00007 -0.00007 2.62042 R23 2.62092 -0.00005 0.00000 -0.00009 -0.00009 2.62083 R24 2.60740 -0.00006 0.00000 -0.00010 -0.00010 2.60730 R25 2.61702 0.00001 0.00000 0.00002 0.00002 2.61703 R26 2.02872 -0.00000 0.00000 -0.00000 -0.00000 2.02871 R27 2.61628 -0.00001 0.00000 -0.00002 -0.00002 2.61626 R28 2.56949 -0.00009 0.00000 -0.00015 -0.00015 2.56935 R29 2.61582 0.00002 0.00000 0.00003 0.00003 2.61585 R30 2.03011 -0.00001 0.00000 -0.00001 -0.00001 2.03010 R31 2.02917 -0.00001 0.00000 -0.00002 -0.00002 2.02915 R32 2.68516 0.00009 0.00000 0.00014 0.00014 2.68530 R33 2.88130 0.00001 0.00000 0.00002 0.00002 2.88132 R34 2.04916 0.00000 0.00000 0.00000 0.00000 2.04916 R35 2.05039 -0.00002 0.00000 -0.00003 -0.00003 2.05037 R36 2.73968 -0.00004 0.00000 -0.00007 -0.00007 2.73960 R37 2.04775 -0.00000 0.00000 -0.00000 -0.00000 2.04775 R38 2.04914 0.00000 0.00000 0.00000 0.00000 2.04914 R39 1.89290 -0.00001 0.00000 -0.00002 -0.00002 1.89288 R40 1.89267 -0.00001 0.00000 -0.00002 -0.00002 1.89266 A1 1.88240 0.00006 0.00000 0.00009 0.00009 1.88249 A2 1.95737 -0.00008 0.00000 -0.00013 -0.00013 1.95723 A3 1.92251 0.00009 0.00000 0.00015 0.00015 1.92266 A4 1.91602 -0.00008 0.00000 -0.00014 -0.00014 1.91588 A5 1.94776 0.00009 0.00000 0.00014 0.00014 1.94790 A6 1.83873 -0.00007 0.00000 -0.00012 -0.00012 1.83861 A7 1.91067 -0.00005 0.00000 -0.00008 -0.00008 1.91059 A8 1.91841 0.00001 0.00000 0.00001 0.00001 1.91843 A9 1.93946 -0.00003 0.00000 -0.00004 -0.00004 1.93941 A10 1.90193 0.00007 0.00000 0.00012 0.00012 1.90205 A11 1.89076 -0.00006 0.00000 -0.00010 -0.00010 1.89066 A12 1.90203 0.00006 0.00000 0.00010 0.00010 1.90213 A13 1.91166 0.00002 0.00000 0.00004 0.00004 1.91170 A14 2.10953 -0.00094 0.00000 -0.00153 -0.00153 2.10800 A15 2.03334 -0.00060 0.00000 -0.00098 -0.00098 2.03236 A16 2.11903 0.00036 0.00000 0.00059 0.00059 2.11962 A17 2.13082 0.00024 0.00000 0.00039 0.00039 2.13120 A18 2.10739 -0.00049 0.00000 -0.00080 -0.00080 2.10659 A19 2.13519 0.00034 0.00000 0.00056 0.00056 2.13575 A20 2.04037 0.00015 0.00000 0.00024 0.00024 2.04061 A21 2.07388 0.00080 0.00000 0.00132 0.00131 2.07519 A22 2.08468 -0.00046 0.00000 -0.00075 -0.00075 2.08393 A23 2.11982 -0.00031 0.00000 -0.00051 -0.00051 2.11931 A24 2.04302 0.00272 0.00000 0.00445 0.00445 2.04747 A25 2.14550 -0.00055 0.00000 -0.00090 -0.00091 2.14459 A26 2.09465 -0.00217 0.00000 -0.00355 -0.00355 2.09111 A27 2.15146 -0.00037 0.00000 -0.00061 -0.00061 2.15084 A28 2.09144 0.00017 0.00000 0.00027 0.00027 2.09171 A29 2.04018 0.00021 0.00000 0.00035 0.00035 2.04052 A30 2.06166 0.00011 0.00000 0.00017 0.00017 2.06184 A31 2.12170 -0.00013 0.00000 -0.00022 -0.00022 2.12148 A32 2.08474 0.00009 0.00000 0.00015 0.00015 2.08489 A33 2.07325 -0.00019 0.00000 -0.00030 -0.00030 2.07295 A34 2.08836 -0.00005 0.00000 -0.00008 -0.00008 2.08827 A35 2.11074 0.00001 0.00000 0.00001 0.00001 2.11075 A36 2.08398 0.00005 0.00000 0.00007 0.00007 2.08406 A37 2.11095 -0.00007 0.00000 -0.00011 -0.00011 2.11084 A38 2.06429 0.00005 0.00000 0.00008 0.00008 2.06437 A39 2.10777 0.00003 0.00000 0.00004 0.00004 2.10781 A40 2.08322 -0.00004 0.00000 -0.00006 -0.00006 2.08316 A41 2.07519 0.00002 0.00000 0.00003 0.00003 2.07522 A42 2.12472 0.00002 0.00000 0.00003 0.00003 2.12475 A43 2.09836 -0.00003 0.00000 -0.00005 -0.00005 2.09831 A44 2.05153 -0.00005 0.00000 -0.00008 -0.00008 2.05145 A45 2.13329 0.00009 0.00000 0.00014 0.00014 2.13343 A46 2.10384 0.00002 0.00000 0.00003 0.00003 2.10387 A47 2.08749 -0.00000 0.00000 -0.00000 -0.00000 2.08749 A48 2.09170 -0.00001 0.00000 -0.00001 -0.00001 2.09169 A49 2.08890 -0.00000 0.00000 -0.00000 -0.00000 2.08889 A50 2.08091 0.00002 0.00000 0.00003 0.00003 2.08093 A51 2.11332 -0.00002 0.00000 -0.00003 -0.00003 2.11330 A52 2.06196 0.00008 0.00000 0.00014 0.00014 2.06210 A53 1.92562 -0.00005 0.00000 -0.00007 -0.00007 1.92555 A54 1.92142 -0.00012 0.00000 -0.00019 -0.00019 1.92123 A55 1.87419 0.00004 0.00000 0.00007 0.00007 1.87426 A56 1.93961 -0.00010 0.00000 -0.00017 -0.00017 1.93944 A57 1.91742 0.00013 0.00000 0.00021 0.00021 1.91763 A58 1.88397 0.00010 0.00000 0.00016 0.00016 1.88413 A59 1.99478 0.00002 0.00000 0.00004 0.00004 1.99481 A60 1.89649 0.00004 0.00000 0.00007 0.00007 1.89656 A61 1.91328 -0.00008 0.00000 -0.00014 -0.00014 1.91314 A62 1.89798 0.00003 0.00000 0.00005 0.00005 1.89803 A63 1.89290 0.00002 0.00000 0.00004 0.00004 1.89293 A64 1.86401 -0.00004 0.00000 -0.00007 -0.00007 1.86394 A65 1.95173 0.00007 0.00000 0.00011 0.00011 1.95184 A66 1.94866 0.00007 0.00000 0.00011 0.00011 1.94877 A67 1.87883 0.00011 0.00000 0.00018 0.00018 1.87902 D1 1.03846 0.00011 0.00000 0.00017 0.00017 1.03864 D2 3.12698 0.00017 0.00000 0.00028 0.00028 3.12725 D3 -1.04931 0.00023 0.00000 0.00038 0.00038 -1.04893 D4 -3.13296 -0.00001 0.00000 -0.00002 -0.00002 -3.13298 D5 -1.04445 0.00005 0.00000 0.00009 0.00009 -1.04436 D6 1.06245 0.00012 0.00000 0.00019 0.00019 1.06264 D7 -1.09109 -0.00009 0.00000 -0.00015 -0.00015 -1.09124 D8 0.99742 -0.00003 0.00000 -0.00005 -0.00005 0.99737 D9 3.10432 0.00003 0.00000 0.00006 0.00006 3.10438 D10 -2.93072 0.00002 0.00000 0.00004 0.00004 -2.93069 D11 1.21508 0.00014 0.00000 0.00022 0.00022 1.21530 D12 -0.81684 0.00023 0.00000 0.00037 0.00037 -0.81647 D13 -1.24723 -0.00055 0.00000 -0.00089 -0.00089 -1.24813 D14 1.79072 -0.00022 0.00000 -0.00036 -0.00036 1.79036 D15 0.84502 -0.00058 0.00000 -0.00096 -0.00096 0.84407 D16 -2.40021 -0.00026 0.00000 -0.00042 -0.00042 -2.40063 D17 2.94448 -0.00057 0.00000 -0.00093 -0.00093 2.94355 D18 -0.30075 -0.00024 0.00000 -0.00039 -0.00039 -0.30115 D19 0.04973 -0.00012 0.00000 -0.00020 -0.00020 0.04952 D20 -3.09698 -0.00016 0.00000 -0.00026 -0.00026 -3.09724 D21 -0.00721 0.00015 0.00000 0.00025 0.00025 -0.00696 D22 -3.13211 -0.00011 0.00000 -0.00019 -0.00019 -3.13230 D23 0.00047 0.00007 0.00000 0.00011 0.00011 0.00058 D24 -3.11684 0.00002 0.00000 0.00003 0.00003 -3.11681 D25 3.13880 0.00023 0.00000 0.00038 0.00038 3.13918 D26 0.02149 0.00018 0.00000 0.00029 0.00029 0.02178 D27 -0.01945 -0.00005 0.00000 -0.00008 -0.00008 -0.01953 D28 3.10590 0.00021 0.00000 0.00035 0.00035 3.10625 D29 3.12542 -0.00021 0.00000 -0.00034 -0.00034 3.12508 D30 -0.03241 0.00005 0.00000 0.00008 0.00008 -0.03233 D31 -3.13172 -0.00027 0.00000 -0.00044 -0.00044 -3.13217 D32 0.00643 -0.00010 0.00000 -0.00017 -0.00017 0.00626 D33 3.07954 0.00015 0.00000 0.00025 0.00025 3.07979 D34 0.04376 -0.00017 0.00000 -0.00028 -0.00028 0.04348 D35 -0.08506 0.00021 0.00000 0.00034 0.00034 -0.08472 D36 -3.12084 -0.00012 0.00000 -0.00019 -0.00019 -3.12103 D37 -3.10369 -0.00029 0.00000 -0.00047 -0.00047 -3.10416 D38 0.04286 -0.00026 0.00000 -0.00042 -0.00042 0.04243 D39 -0.06855 0.00012 0.00000 0.00019 0.00019 -0.06836 D40 3.07800 0.00014 0.00000 0.00023 0.00023 3.07823 D41 -0.14994 0.00048 0.00000 0.00079 0.00079 -0.14915 D42 -3.10470 0.00007 0.00000 0.00012 0.00012 -3.10458 D43 3.00730 0.00024 0.00000 0.00039 0.00039 3.00769 D44 0.05254 -0.00017 0.00000 -0.00028 -0.00028 0.05226 D45 -0.04812 0.00034 0.00000 0.00056 0.00056 -0.04756 D46 3.10919 0.00011 0.00000 0.00018 0.00018 3.10937 D47 -3.00047 -0.00007 0.00000 -0.00012 -0.00012 -3.00059 D48 0.15684 -0.00030 0.00000 -0.00050 -0.00050 0.15634 D49 -0.00030 0.00026 0.00000 0.00043 0.00043 0.00013 D50 3.12166 0.00074 0.00000 0.00121 0.00121 3.12287 D51 0.02009 -0.00038 0.00000 -0.00062 -0.00062 0.01947 D52 -3.10138 -0.00087 0.00000 -0.00142 -0.00142 -3.10281 D53 -3.13697 -0.00015 0.00000 -0.00025 -0.00025 -3.13723 D54 0.02474 -0.00064 0.00000 -0.00105 -0.00105 0.02369 D55 3.11283 0.00097 0.00000 0.00158 0.00158 3.11441 D56 -0.02502 -0.00008 0.00000 -0.00014 -0.00014 -0.02515 D57 -0.01309 0.00074 0.00000 0.00121 0.00121 -0.01188 D58 3.13225 -0.00031 0.00000 -0.00051 -0.00051 3.13174 D59 -3.13768 -0.00042 0.00000 -0.00069 -0.00069 -3.13837 D60 0.01539 -0.00035 0.00000 -0.00058 -0.00058 0.01481 D61 -0.01568 0.00005 0.00000 0.00009 0.00009 -0.01559 D62 3.13739 0.00012 0.00000 0.00020 0.00020 3.13758 D63 -0.00511 0.00045 0.00000 0.00074 0.00074 -0.00437 D64 -3.12794 -0.00001 0.00000 -0.00002 -0.00002 -3.12796 D65 3.12468 0.00038 0.00000 0.00062 0.00062 3.12530 D66 0.00185 -0.00008 0.00000 -0.00013 -0.00013 0.00171 D67 -0.00730 -0.00024 0.00000 -0.00040 -0.00040 -0.00770 D68 3.12286 -0.00039 0.00000 -0.00063 -0.00063 3.12223 D69 3.13036 0.00086 0.00000 0.00140 0.00140 3.13177 D70 -0.02266 0.00071 0.00000 0.00117 0.00117 -0.02149 D71 1.81575 0.00128 0.00000 0.00209 0.00209 1.81784 D72 -1.32201 0.00020 0.00000 0.00033 0.00033 -1.32168 D73 0.01653 -0.00036 0.00000 -0.00058 -0.00058 0.01594 D74 -3.11342 -0.00021 0.00000 -0.00034 -0.00034 -3.11376 D75 3.13931 0.00011 0.00000 0.00018 0.00018 3.13949 D76 0.00937 0.00025 0.00000 0.00041 0.00041 0.00978 D77 2.03375 0.00007 0.00000 0.00012 0.00012 2.03387 D78 -0.11328 0.00031 0.00000 0.00051 0.00051 -0.11277 D79 -2.16008 0.00023 0.00000 0.00037 0.00037 -2.15971 D80 3.03517 0.00024 0.00000 0.00039 0.00039 3.03556 D81 0.91213 0.00015 0.00000 0.00025 0.00025 0.91238 D82 -1.11904 0.00022 0.00000 0.00037 0.00037 -1.11867 D83 -1.11164 -0.00001 0.00000 -0.00001 -0.00001 -1.11165 D84 3.04851 -0.00009 0.00000 -0.00016 -0.00016 3.04836 D85 1.01734 -0.00002 0.00000 -0.00004 -0.00004 1.01730 D86 0.97215 0.00014 0.00000 0.00022 0.00022 0.97237 D87 -1.15089 0.00005 0.00000 0.00008 0.00008 -1.15081 D88 3.10113 0.00012 0.00000 0.00020 0.00020 3.10132 D89 1.03282 0.00009 0.00000 0.00014 0.00014 1.03296 D90 -1.07358 -0.00015 0.00000 -0.00025 -0.00025 -1.07384 D91 -3.12816 0.00018 0.00000 0.00029 0.00029 -3.12786 D92 1.04863 -0.00006 0.00000 -0.00010 -0.00010 1.04853 D93 -1.10729 0.00016 0.00000 0.00026 0.00026 -1.10703 D94 3.06949 -0.00008 0.00000 -0.00013 -0.00013 3.06936 Item Value Threshold Converged? Maximum Force 0.030573 0.000450 NO RMS Force 0.002254 0.000300 NO Maximum Displacement 0.056848 0.001800 NO RMS Displacement 0.005102 0.001200 NO Predicted change in Energy=-5.181047D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 7.046891 -5.466806 2.392051 2 6 0 6.906787 -6.009232 3.801227 3 8 0 6.885631 -6.529822 1.507330 4 7 0 5.481411 -2.141981 1.878616 5 6 0 3.808373 -3.857131 1.746292 6 6 0 4.744658 -4.779731 1.941973 7 7 0 6.055672 -4.421888 2.099652 8 6 0 6.448250 -3.081639 2.112352 9 1 0 8.004802 -4.992415 2.270901 10 1 0 7.660992 -6.767462 3.972833 11 1 0 7.041299 -5.209546 4.519574 12 1 0 5.931091 -6.458447 3.951888 13 1 0 7.150565 -6.261095 0.637016 14 6 0 4.254353 -2.487969 1.711213 15 8 0 7.586958 -2.800365 2.316098 16 7 0 3.319628 -1.548241 1.471580 17 1 0 4.522083 -5.827195 1.962624 18 8 0 2.492825 -4.198124 1.583943 19 1 0 3.582570 -0.591525 1.558006 20 6 0 1.969662 -1.879602 1.327649 21 6 0 1.580929 -3.209794 1.375804 22 6 0 0.260999 -3.566550 1.191007 23 6 0 1.012798 -0.897625 1.118897 24 6 0 -0.685166 -2.578944 0.973563 25 1 0 -0.006080 -4.605588 1.230739 26 6 0 -0.316182 -1.245060 0.946160 27 8 0 1.434192 0.394747 1.090227 28 1 0 -1.715951 -2.851319 0.841746 29 1 0 -1.046294 -0.470722 0.803546 30 6 0 1.529626 1.040922 -0.171754 31 6 0 0.555947 2.212163 -0.242032 32 1 0 1.343752 0.329872 -0.969071 33 1 0 2.547858 1.401047 -0.275447 34 7 0 0.678574 3.018669 -1.440467 35 1 0 0.713511 2.846471 0.622297 36 1 0 -0.461918 1.843658 -0.178883 37 1 0 0.528118 2.478141 -2.270245 38 1 0 1.584784 3.439129 -1.511901 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.516454 0.000000 3 O 1.392387 2.352324 0.000000 4 N 3.710634 4.547940 4.621995 0.000000 5 C 3.673698 4.295866 4.082878 2.399646 0.000000 6 C 2.444365 3.105366 2.799196 2.739442 1.328951 7 N 1.469649 2.477785 2.341595 2.361484 2.343963 8 C 2.475000 3.410771 3.528076 1.368345 2.775668 9 H 1.075787 2.140433 2.049197 3.827057 4.378824 10 H 2.137217 1.083138 2.595451 5.525523 5.316972 11 H 2.143027 1.083334 3.292564 4.337957 4.468996 12 H 2.159040 1.084655 2.625282 4.809631 4.017142 13 H 1.929194 3.183566 0.948604 4.614623 4.263776 14 C 4.139478 4.878817 4.827190 1.285847 1.440393 15 O 2.721644 3.600703 3.880054 2.249042 3.964736 16 N 5.485883 6.180243 6.126484 2.278488 2.375986 17 H 2.586299 3.016689 2.507456 3.808959 2.106498 18 O 4.796052 5.261134 4.973875 3.639533 1.368686 19 H 6.038668 6.740475 6.795303 2.472306 3.278813 20 C 6.307078 6.895479 6.769311 3.564377 2.732533 21 C 6.000301 6.487241 6.259373 4.075145 2.349003 22 C 7.148553 7.546287 7.264075 5.454806 3.602311 23 C 7.675195 8.250002 8.146330 4.700436 4.119168 24 C 8.374757 8.797745 8.556360 6.247937 4.735268 25 H 7.199635 7.507687 7.160646 6.049930 3.921229 26 C 8.609796 9.111533 8.950404 5.940204 4.947230 27 O 8.219181 8.849280 8.822801 4.841128 4.913819 28 H 9.275323 9.647930 9.378784 7.306181 5.687532 29 H 9.642814 10.144589 10.006170 6.823475 5.993691 30 C 8.908639 9.716127 9.424558 5.472796 5.732584 31 C 10.394100 11.147755 10.933776 6.907670 7.167150 32 H 8.799114 9.689548 9.159715 5.598178 5.565837 33 H 8.632743 9.514819 9.213754 5.079249 5.772761 34 N 11.280378 12.156027 11.763959 7.792038 8.199249 35 H 10.599731 11.264357 11.260249 7.013976 7.468588 36 H 10.790496 11.480721 11.266985 7.445923 7.378392 37 H 11.285105 12.230523 11.654675 7.943153 8.187082 38 H 11.153077 12.075784 11.687374 7.604478 8.294310 6 7 8 9 10 6 C 0.000000 7 N 1.368090 0.000000 8 C 2.411383 1.396619 0.000000 9 H 3.283590 2.038121 2.469627 0.000000 10 H 4.071913 3.404054 4.303188 2.483057 0.000000 11 H 3.478984 2.729082 3.267172 2.456016 1.763533 12 H 2.874973 2.755698 3.879971 3.045529 1.757409 13 H 3.112192 2.592446 3.574745 2.238045 3.412421 14 C 2.354957 2.671269 2.307930 4.544378 5.918968 15 O 3.483752 2.240764 1.190497 2.231976 4.299780 16 N 3.562935 4.017245 3.542622 5.869592 7.234914 17 H 1.071050 2.084601 3.357174 3.594611 3.844189 18 O 2.353127 3.606925 4.143808 5.611123 6.246459 19 H 4.363364 4.591436 3.836676 6.279505 7.785057 20 C 4.060633 4.873877 4.703020 6.855818 7.954836 21 C 3.576931 4.692169 4.924403 6.726447 7.507911 22 C 4.705206 5.927518 6.274240 7.947689 8.529027 23 C 5.447475 6.229999 5.941465 8.184287 9.316568 24 C 5.938373 7.078376 7.241213 9.111722 9.808040 25 H 4.806838 6.126467 6.690145 8.087386 8.424772 26 C 6.252811 7.212718 7.105672 9.221518 10.163316 27 O 6.201603 6.751073 6.186338 8.578369 9.918654 28 H 6.831453 8.027897 8.265692 10.055835 10.633294 29 H 7.307442 8.229795 8.043510 10.223560 11.203131 30 C 6.977412 7.448938 6.812159 9.181265 10.758352 31 C 8.438113 8.929786 8.263576 10.663312 12.201657 32 H 6.793260 7.361961 6.869459 9.121061 10.709906 33 H 6.924226 7.200863 6.403836 8.782852 10.531694 34 N 9.422790 9.839080 9.117315 11.472808 13.184322 35 H 8.726434 9.140585 8.381526 10.831849 12.325636 36 H 8.687677 9.323505 8.789694 11.154312 12.544712 37 H 9.391416 9.862061 9.228557 11.503566 13.241416 38 H 9.458525 9.737953 8.905556 11.252429 13.083467 11 12 13 14 15 11 H 0.000000 12 H 1.764817 0.000000 13 H 4.023922 3.537576 0.000000 14 C 4.802181 4.857651 4.876312 0.000000 15 O 3.310166 4.335812 3.871228 3.401431 0.000000 16 N 6.045350 6.089482 6.130544 1.346931 4.526713 17 H 3.642242 2.518125 2.975639 3.359363 4.322048 18 O 5.507225 4.747410 5.181416 2.458416 5.332914 19 H 6.485353 6.757735 6.761866 2.017737 4.635602 20 C 6.855539 6.598891 6.820279 2.395212 5.777443 21 C 6.610442 6.009481 6.393520 2.789396 6.092961 22 C 7.729894 6.937973 7.418464 4.169032 7.451346 23 C 8.154759 7.945954 8.165244 3.658922 6.947899 24 C 8.899018 8.227747 8.664305 4.995122 8.383285 25 H 7.800433 6.788795 7.369585 4.781888 7.879788 26 C 9.089498 8.674228 9.000472 4.797908 8.170394 27 O 8.637602 8.682020 8.785360 4.080316 7.040457 28 H 9.786576 9.008973 9.501768 6.044214 9.419152 29 H 10.083376 9.718478 10.037164 5.743693 9.069074 30 C 9.563235 9.623817 9.250326 4.839708 7.591849 31 C 10.945978 11.029987 10.773013 6.291630 9.005809 32 H 9.657764 9.557237 8.929694 4.857545 7.718053 33 H 9.321115 9.544018 8.984761 4.688645 7.054113 34 N 11.987905 12.102981 11.502896 7.283017 9.782572 35 H 10.960341 11.175456 11.152741 6.494578 9.055385 36 H 11.319074 11.263160 11.149108 6.676725 9.621657 37 H 12.150049 12.156054 11.343863 7.375573 9.936015 38 H 11.872313 12.112199 11.388156 7.255725 9.466307 16 17 18 19 20 16 N 0.000000 17 H 4.471741 0.000000 18 O 2.778148 2.629670 0.000000 19 H 0.995948 5.334664 3.767727 0.000000 20 C 1.397470 4.743578 2.390591 2.076939 0.000000 21 C 2.406867 3.980645 1.360761 3.300772 1.386666 22 C 3.675256 4.884951 2.352516 4.474181 2.404994 23 C 2.422633 6.109634 3.646922 2.624927 1.386884 24 C 4.165182 6.216496 3.618554 4.743941 2.768134 25 H 4.523904 4.746814 2.556424 5.394275 3.368077 26 C 3.686069 6.740770 4.125273 4.000217 2.402762 27 O 2.734136 7.000622 4.739084 2.409788 2.348566 28 H 5.239443 7.001805 4.480908 5.804655 3.842406 29 H 4.546273 7.812944 5.198837 4.691502 3.369810 30 C 3.550834 7.789827 5.608728 3.141900 3.312296 31 C 4.971422 9.231577 6.940998 4.501250 4.604892 32 H 3.658985 7.523702 5.323626 3.499628 3.247839 33 H 3.513692 7.820103 5.900091 2.898711 3.696876 34 N 6.025931 10.227556 8.032475 5.518834 5.772558 35 H 5.179442 9.567350 7.329191 4.574589 4.940770 36 H 5.341263 9.395121 6.952782 5.030386 4.695198 37 H 6.164863 10.141378 7.955335 5.779968 5.832051 38 H 6.065039 10.323023 8.290742 5.446251 6.041529 21 22 23 24 25 21 C 0.000000 22 C 1.379725 0.000000 23 C 2.394765 2.773728 0.000000 24 C 2.386410 1.384874 2.393958 0.000000 25 H 2.118462 1.073549 3.847026 2.152808 0.000000 26 C 2.764743 2.404663 1.384463 1.384249 3.386782 27 O 3.618813 4.132604 1.359640 3.653509 5.205524 28 H 3.359038 2.131166 3.367462 1.074282 2.480410 29 H 3.838267 3.382794 2.126394 2.145674 4.285050 30 C 4.523954 4.969440 2.385552 4.395507 6.017346 31 C 5.750270 5.961050 3.425145 5.096345 6.997618 32 H 4.252520 4.584800 2.444563 4.043704 5.569557 33 H 4.992138 5.661912 3.095885 5.277575 6.698572 34 N 6.894880 7.103811 4.690352 6.246646 8.107612 35 H 6.164295 6.454072 3.788725 5.613806 7.511404 36 H 5.668126 5.627571 3.372484 4.575738 6.617219 37 H 6.837740 6.970647 4.808013 6.129311 7.919689 38 H 7.248933 7.624805 5.104478 6.895462 8.646987 26 27 28 29 30 26 C 0.000000 27 O 2.402818 0.000000 28 H 2.133149 4.530131 0.000000 29 H 1.073779 2.642733 2.473285 0.000000 30 C 3.143637 1.421002 5.168220 3.141917 0.000000 31 C 3.758297 2.418518 5.654639 3.295191 1.524728 32 H 2.983941 2.062303 4.770830 3.081468 1.084369 33 H 4.086189 2.029275 6.124607 4.193529 1.085007 34 N 4.986473 3.722947 6.737878 4.492952 2.499080 35 H 4.231523 2.597940 6.198004 3.759460 2.134612 36 H 3.290462 2.702816 4.965591 2.581282 2.147249 37 H 4.992027 4.056386 6.566847 4.541229 2.733547 38 H 5.621153 4.007743 7.483598 5.250791 2.747804 31 32 33 34 35 31 C 0.000000 32 H 2.166159 0.000000 33 H 2.150985 1.754538 0.000000 34 N 1.449737 2.809681 2.732799 0.000000 35 H 1.083622 3.043506 2.502004 2.070234 0.000000 36 H 1.084358 2.485234 3.043679 2.067115 1.740448 37 H 2.045768 2.640715 3.036231 1.001668 2.921787 38 H 2.043653 3.165476 2.571013 1.001551 2.380160 36 37 38 36 H 0.000000 37 H 2.399278 0.000000 38 H 2.917439 1.617135 0.000000 Stoichiometry C14H16N4O4 Framework group C1[X(C14H16N4O4)] Deg. of freedom 108 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.866032 -0.393349 0.271532 2 6 0 5.516190 0.250029 -0.938010 3 8 0 5.220477 0.351226 1.393458 4 7 0 1.423974 -1.640117 -0.333955 5 6 0 1.370724 0.722054 0.085107 6 6 0 2.688444 0.716980 0.257444 7 7 0 3.402217 -0.445333 0.151488 8 6 0 2.784669 -1.650602 -0.189844 9 1 0 5.180939 -1.418156 0.360535 10 1 0 6.591509 0.258023 -0.808348 11 1 0 5.273152 -0.313193 -1.830941 12 1 0 5.180250 1.273609 -1.064122 13 1 0 4.986822 -0.127318 2.178474 14 6 0 0.757856 -0.546953 -0.212796 15 8 0 3.442604 -2.631739 -0.337410 16 7 0 -0.582231 -0.560089 -0.347774 17 1 0 3.237873 1.602615 0.504278 18 8 0 0.641297 1.875382 0.190341 19 1 0 -1.013871 -1.398895 -0.667156 20 6 0 -1.336901 0.613283 -0.266572 21 6 0 -0.706729 1.816126 0.014312 22 6 0 -1.434834 2.980797 0.144867 23 6 0 -2.712044 0.590372 -0.445188 24 6 0 -2.808688 2.945333 -0.025843 25 1 0 -0.916658 3.894573 0.366264 26 6 0 -3.449334 1.756480 -0.329726 27 8 0 -3.289026 -0.607237 -0.730575 28 1 0 -3.378024 3.852054 0.062453 29 1 0 -4.510745 1.723649 -0.488885 30 6 0 -3.999009 -1.272997 0.304767 31 6 0 -5.474042 -1.398332 -0.060424 32 1 0 -3.872281 -0.743955 1.242802 33 1 0 -3.561338 -2.259622 0.415474 34 7 0 -6.254628 -2.186788 0.872720 35 1 0 -5.550907 -1.846117 -1.044201 36 1 0 -5.916973 -0.411015 -0.130069 37 1 0 -6.225878 -1.804819 1.798253 38 1 0 -5.926018 -3.131528 0.923581 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6058309 0.1332154 0.1137998 Standard basis: 6-31G(d) (6D, 7F) There are 362 symmetry adapted cartesian basis functions of A symmetry. There are 362 symmetry adapted basis functions of A symmetry. 362 basis functions, 680 primitive gaussians, 362 cartesian basis functions 80 alpha electrons 80 beta electrons nuclear repulsion energy 1792.7771500004 Hartrees. NAtoms= 38 NActive= 38 NUniq= 38 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 362 RedAO= T EigKep= 2.96D-04 NBF= 362 NBsUse= 362 1.00D-06 EigRej= -1.00D+00 NBFU= 362 Initial guess from the checkpoint file: "gau.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000247 -0.000007 0.000220 Ang= -0.04 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1056.70386964 A.U. after 12 cycles NFock= 12 Conv=0.44D-08 -V/T= 2.0013 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000094619 -0.000050343 -0.000551367 2 6 0.000284185 0.000430256 0.000201916 3 8 -0.000540162 -0.000133689 0.000150522 4 7 -0.003113993 0.001230972 -0.000086198 5 6 0.000014115 -0.000103523 0.000161727 6 6 0.000199729 -0.000444656 -0.000817273 7 7 -0.001787880 -0.002347948 0.001585040 8 6 -0.012271629 -0.003115458 -0.002148981 9 1 -0.000017062 -0.000188165 -0.000486539 10 1 -0.000016183 -0.000047669 0.000024191 11 1 -0.000120997 0.000022253 0.000006919 12 1 0.000077120 -0.000178398 -0.000102255 13 1 0.000136242 -0.000064149 0.000064884 14 6 0.000786512 0.000340579 -0.001308808 15 8 0.016886508 0.004581151 0.003021242 16 7 -0.000625403 0.000237835 0.002459890 17 1 -0.000054348 -0.000030676 -0.000044342 18 8 -0.000293185 0.000007987 -0.000491312 19 1 0.000104645 -0.000017242 -0.000656670 20 6 0.000010190 0.000077056 0.000293935 21 6 0.000273696 -0.000185333 -0.000835396 22 6 -0.000139193 0.000066956 0.000620304 23 6 0.000399746 -0.000245101 -0.003305034 24 6 -0.000255468 0.000093043 0.001671069 25 1 0.000046579 -0.000023327 -0.000288216 26 6 -0.000016253 0.000029395 0.000245421 27 8 0.000148048 -0.000243544 0.000835474 28 1 0.000028343 -0.000009475 -0.000239191 29 1 0.000002548 -0.000018620 -0.000154952 30 6 -0.000005779 0.000446454 -0.000052299 31 6 0.000042263 0.000159554 -0.000030285 32 1 -0.000263875 -0.000007928 0.000067243 33 1 0.000041951 -0.000103344 0.000128391 34 7 0.000309668 -0.000374864 -0.000208664 35 1 -0.000053536 0.000043896 -0.000018600 36 1 0.000028800 -0.000048259 0.000169435 37 1 -0.000266088 0.000061732 0.000020741 38 1 -0.000074472 0.000152591 0.000098041 ------------------------------------------------------------------- Cartesian Forces: Max 0.016886508 RMS 0.002159644 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017751346 RMS 0.001319547 Search for a local minimum. Step number 56 out of a maximum of 211 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 24 25 26 27 28 29 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 31 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 -1 0 1 1 1 1 0 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00578377 RMS(Int)= 0.00000499 Iteration 2 RMS(Cart)= 0.00000971 RMS(Int)= 0.00000059 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000059 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86568 0.00002 0.00000 0.00006 0.00006 2.86574 R2 2.63123 0.00006 0.00000 0.00017 0.00017 2.63140 R3 2.77723 -0.00006 0.00000 -0.00016 -0.00016 2.77707 R4 2.03294 -0.00004 0.00000 -0.00012 -0.00012 2.03282 R5 2.04683 0.00003 0.00000 0.00007 0.00007 2.04691 R6 2.04720 0.00001 0.00000 0.00002 0.00002 2.04722 R7 2.04970 -0.00001 0.00000 -0.00003 -0.00003 2.04967 R8 1.79260 -0.00004 0.00000 -0.00011 -0.00011 1.79249 R9 2.58580 0.00298 0.00000 0.00839 0.00839 2.59419 R10 2.42990 -0.00032 0.00000 -0.00089 -0.00090 2.42900 R11 2.51135 0.00027 0.00000 0.00077 0.00077 2.51212 R12 2.72195 0.00041 0.00000 0.00114 0.00114 2.72309 R13 2.58644 0.00028 0.00000 0.00078 0.00078 2.58722 R14 2.58532 0.00018 0.00000 0.00051 0.00051 2.58583 R15 2.02399 0.00004 0.00000 0.00011 0.00011 2.02410 R16 2.63923 0.00324 0.00000 0.00913 0.00913 2.64836 R17 2.24971 0.01775 0.00000 0.05000 0.05000 2.29971 R18 2.54533 0.00024 0.00000 0.00069 0.00069 2.54602 R19 1.88207 -0.00005 0.00000 -0.00013 -0.00013 1.88194 R20 2.64084 -0.00006 0.00000 -0.00016 -0.00016 2.64068 R21 2.57147 -0.00014 0.00000 -0.00039 -0.00039 2.57108 R22 2.62042 0.00002 0.00000 0.00005 0.00005 2.62047 R23 2.62083 0.00003 0.00000 0.00010 0.00010 2.62093 R24 2.60730 0.00004 0.00000 0.00011 0.00011 2.60741 R25 2.61703 -0.00001 0.00000 -0.00004 -0.00004 2.61700 R26 2.02871 0.00000 0.00000 0.00000 0.00000 2.02872 R27 2.61626 0.00001 0.00000 0.00002 0.00002 2.61627 R28 2.56935 0.00003 0.00000 0.00009 0.00009 2.56944 R29 2.61585 -0.00001 0.00000 -0.00002 -0.00002 2.61583 R30 2.03010 0.00000 0.00000 0.00001 0.00001 2.03011 R31 2.02915 0.00001 0.00000 0.00002 0.00002 2.02916 R32 2.68530 -0.00002 0.00000 -0.00006 -0.00006 2.68525 R33 2.88132 0.00000 0.00000 0.00001 0.00001 2.88133 R34 2.04916 0.00000 0.00000 0.00000 0.00000 2.04916 R35 2.05037 -0.00001 0.00000 -0.00002 -0.00002 2.05035 R36 2.73960 -0.00002 0.00000 -0.00005 -0.00005 2.73956 R37 2.04775 0.00000 0.00000 0.00001 0.00001 2.04776 R38 2.04914 -0.00000 0.00000 -0.00000 -0.00000 2.04914 R39 1.89288 -0.00001 0.00000 -0.00003 -0.00003 1.89285 R40 1.89266 -0.00001 0.00000 -0.00003 -0.00003 1.89263 A1 1.88249 -0.00005 0.00000 -0.00015 -0.00015 1.88234 A2 1.95723 -0.00005 0.00000 -0.00014 -0.00014 1.95710 A3 1.92266 0.00004 0.00000 0.00013 0.00013 1.92279 A4 1.91588 0.00002 0.00000 0.00005 0.00005 1.91593 A5 1.94790 0.00002 0.00000 0.00007 0.00007 1.94796 A6 1.83861 0.00002 0.00000 0.00005 0.00005 1.83866 A7 1.91059 0.00005 0.00000 0.00013 0.00013 1.91072 A8 1.91843 0.00005 0.00000 0.00014 0.00014 1.91856 A9 1.93941 -0.00009 0.00000 -0.00025 -0.00025 1.93916 A10 1.90205 0.00002 0.00000 0.00006 0.00006 1.90211 A11 1.89066 -0.00007 0.00000 -0.00019 -0.00019 1.89047 A12 1.90213 0.00004 0.00000 0.00011 0.00011 1.90224 A13 1.91170 0.00001 0.00000 0.00003 0.00003 1.91173 A14 2.10800 0.00053 0.00000 0.00150 0.00151 2.10950 A15 2.03236 0.00036 0.00000 0.00101 0.00101 2.03337 A16 2.11962 -0.00022 0.00000 -0.00062 -0.00062 2.11900 A17 2.13120 -0.00014 0.00000 -0.00039 -0.00039 2.13081 A18 2.10659 0.00027 0.00000 0.00076 0.00076 2.10735 A19 2.13575 -0.00019 0.00000 -0.00054 -0.00054 2.13521 A20 2.04061 -0.00008 0.00000 -0.00022 -0.00022 2.04039 A21 2.07519 -0.00041 0.00000 -0.00114 -0.00115 2.07405 A22 2.08393 0.00024 0.00000 0.00068 0.00068 2.08460 A23 2.11931 0.00020 0.00000 0.00055 0.00055 2.11986 A24 2.04747 -0.00157 0.00000 -0.00442 -0.00441 2.04306 A25 2.14459 0.00034 0.00000 0.00095 0.00094 2.14554 A26 2.09111 0.00123 0.00000 0.00347 0.00347 2.09457 A27 2.15084 0.00021 0.00000 0.00060 0.00060 2.15144 A28 2.09171 -0.00008 0.00000 -0.00024 -0.00024 2.09147 A29 2.04052 -0.00012 0.00000 -0.00035 -0.00035 2.04017 A30 2.06184 0.00000 0.00000 0.00000 0.00000 2.06184 A31 2.12148 0.00010 0.00000 0.00028 0.00028 2.12176 A32 2.08489 -0.00003 0.00000 -0.00010 -0.00010 2.08480 A33 2.07295 0.00010 0.00000 0.00029 0.00029 2.07324 A34 2.08827 0.00003 0.00000 0.00008 0.00008 2.08836 A35 2.11075 -0.00001 0.00000 -0.00002 -0.00002 2.11073 A36 2.08406 -0.00002 0.00000 -0.00005 -0.00005 2.08401 A37 2.11084 0.00004 0.00000 0.00011 0.00011 2.11095 A38 2.06437 -0.00003 0.00000 -0.00008 -0.00008 2.06430 A39 2.10781 -0.00001 0.00000 -0.00002 -0.00002 2.10780 A40 2.08316 0.00002 0.00000 0.00005 0.00005 2.08320 A41 2.07522 -0.00001 0.00000 -0.00003 -0.00003 2.07519 A42 2.12475 -0.00001 0.00000 -0.00002 -0.00002 2.12473 A43 2.09831 0.00002 0.00000 0.00006 0.00006 2.09836 A44 2.05145 -0.00004 0.00000 -0.00010 -0.00011 2.05134 A45 2.13343 0.00002 0.00000 0.00005 0.00005 2.13348 A46 2.10387 0.00000 0.00000 0.00001 0.00001 2.10388 A47 2.08749 0.00001 0.00000 0.00003 0.00003 2.08751 A48 2.09169 -0.00000 0.00000 -0.00001 -0.00001 2.09167 A49 2.08889 -0.00000 0.00000 -0.00000 -0.00000 2.08889 A50 2.08093 0.00002 0.00000 0.00006 0.00006 2.08100 A51 2.11330 -0.00002 0.00000 -0.00006 -0.00006 2.11323 A52 2.06210 0.00004 0.00000 0.00012 0.00012 2.06222 A53 1.92555 -0.00004 0.00000 -0.00012 -0.00012 1.92542 A54 1.92123 -0.00010 0.00000 -0.00029 -0.00029 1.92094 A55 1.87426 0.00004 0.00000 0.00012 0.00012 1.87438 A56 1.93944 -0.00009 0.00000 -0.00025 -0.00025 1.93919 A57 1.91763 0.00011 0.00000 0.00032 0.00032 1.91795 A58 1.88413 0.00009 0.00000 0.00026 0.00026 1.88439 A59 1.99481 0.00002 0.00000 0.00006 0.00006 1.99487 A60 1.89656 0.00004 0.00000 0.00012 0.00012 1.89668 A61 1.91314 -0.00008 0.00000 -0.00022 -0.00022 1.91293 A62 1.89803 0.00003 0.00000 0.00008 0.00008 1.89811 A63 1.89293 0.00002 0.00000 0.00006 0.00006 1.89299 A64 1.86394 -0.00004 0.00000 -0.00011 -0.00011 1.86383 A65 1.95184 0.00006 0.00000 0.00016 0.00016 1.95200 A66 1.94877 0.00006 0.00000 0.00017 0.00017 1.94894 A67 1.87902 0.00011 0.00000 0.00030 0.00030 1.87932 D1 1.03864 0.00002 0.00000 0.00006 0.00006 1.03870 D2 3.12725 0.00011 0.00000 0.00030 0.00030 3.12755 D3 -1.04893 0.00013 0.00000 0.00037 0.00037 -1.04856 D4 -3.13298 -0.00002 0.00000 -0.00006 -0.00006 -3.13304 D5 -1.04436 0.00006 0.00000 0.00018 0.00018 -1.04419 D6 1.06264 0.00009 0.00000 0.00025 0.00025 1.06289 D7 -1.09124 -0.00000 0.00000 -0.00000 -0.00000 -1.09124 D8 0.99737 0.00008 0.00000 0.00023 0.00023 0.99761 D9 3.10438 0.00011 0.00000 0.00031 0.00031 3.10468 D10 -2.93069 0.00005 0.00000 0.00014 0.00014 -2.93055 D11 1.21530 0.00013 0.00000 0.00037 0.00037 1.21568 D12 -0.81647 0.00009 0.00000 0.00024 0.00024 -0.81623 D13 -1.24813 -0.00056 0.00000 -0.00157 -0.00157 -1.24970 D14 1.79036 -0.00022 0.00000 -0.00062 -0.00062 1.78974 D15 0.84407 -0.00064 0.00000 -0.00181 -0.00181 0.84226 D16 -2.40063 -0.00030 0.00000 -0.00086 -0.00086 -2.40149 D17 2.94355 -0.00060 0.00000 -0.00168 -0.00168 2.94187 D18 -0.30115 -0.00026 0.00000 -0.00073 -0.00073 -0.30187 D19 0.04952 -0.00013 0.00000 -0.00037 -0.00036 0.04916 D20 -3.09724 -0.00008 0.00000 -0.00022 -0.00022 -3.09745 D21 -0.00696 0.00007 0.00000 0.00020 0.00020 -0.00676 D22 -3.13230 -0.00019 0.00000 -0.00054 -0.00054 -3.13284 D23 0.00058 0.00009 0.00000 0.00025 0.00025 0.00083 D24 -3.11681 0.00007 0.00000 0.00020 0.00020 -3.11661 D25 3.13918 0.00020 0.00000 0.00055 0.00055 3.13973 D26 0.02178 0.00018 0.00000 0.00050 0.00050 0.02229 D27 -0.01953 -0.00009 0.00000 -0.00026 -0.00026 -0.01979 D28 3.10625 0.00016 0.00000 0.00046 0.00046 3.10671 D29 3.12508 -0.00020 0.00000 -0.00056 -0.00056 3.12452 D30 -0.03233 0.00006 0.00000 0.00016 0.00016 -0.03217 D31 -3.13217 -0.00022 0.00000 -0.00062 -0.00062 -3.13279 D32 0.00626 -0.00011 0.00000 -0.00030 -0.00030 0.00596 D33 3.07979 0.00026 0.00000 0.00073 0.00073 3.08052 D34 0.04348 -0.00009 0.00000 -0.00025 -0.00025 0.04323 D35 -0.08472 0.00027 0.00000 0.00077 0.00077 -0.08395 D36 -3.12103 -0.00007 0.00000 -0.00021 -0.00021 -3.12124 D37 -3.10416 -0.00016 0.00000 -0.00046 -0.00046 -3.10462 D38 0.04243 -0.00021 0.00000 -0.00060 -0.00060 0.04184 D39 -0.06836 0.00015 0.00000 0.00041 0.00041 -0.06795 D40 3.07823 0.00010 0.00000 0.00028 0.00028 3.07851 D41 -0.14915 0.00048 0.00000 0.00136 0.00136 -0.14779 D42 -3.10458 0.00009 0.00000 0.00025 0.00025 -3.10433 D43 3.00769 0.00023 0.00000 0.00066 0.00066 3.00835 D44 0.05226 -0.00016 0.00000 -0.00046 -0.00046 0.05180 D45 -0.04756 0.00032 0.00000 0.00091 0.00091 -0.04665 D46 3.10937 0.00010 0.00000 0.00029 0.00029 3.10965 D47 -3.00059 -0.00008 0.00000 -0.00023 -0.00023 -3.00082 D48 0.15634 -0.00030 0.00000 -0.00085 -0.00085 0.15548 D49 0.00013 0.00027 0.00000 0.00076 0.00076 0.00089 D50 3.12287 0.00071 0.00000 0.00201 0.00201 3.12488 D51 0.01947 -0.00038 0.00000 -0.00107 -0.00107 0.01840 D52 -3.10281 -0.00083 0.00000 -0.00235 -0.00235 -3.10515 D53 -3.13723 -0.00016 0.00000 -0.00046 -0.00046 -3.13768 D54 0.02369 -0.00062 0.00000 -0.00173 -0.00173 0.02195 D55 3.11441 0.00092 0.00000 0.00260 0.00260 3.11701 D56 -0.02515 -0.00007 0.00000 -0.00020 -0.00020 -0.02535 D57 -0.01188 0.00070 0.00000 0.00198 0.00198 -0.00991 D58 3.13174 -0.00029 0.00000 -0.00082 -0.00082 3.13092 D59 -3.13837 -0.00039 0.00000 -0.00109 -0.00109 -3.13945 D60 0.01481 -0.00033 0.00000 -0.00093 -0.00093 0.01388 D61 -0.01559 0.00006 0.00000 0.00016 0.00016 -0.01543 D62 3.13758 0.00011 0.00000 0.00032 0.00032 3.13790 D63 -0.00437 0.00042 0.00000 0.00119 0.00119 -0.00318 D64 -3.12796 -0.00001 0.00000 -0.00004 -0.00004 -3.12800 D65 3.12530 0.00036 0.00000 0.00103 0.00103 3.12633 D66 0.00171 -0.00007 0.00000 -0.00020 -0.00020 0.00151 D67 -0.00770 -0.00023 0.00000 -0.00065 -0.00065 -0.00835 D68 3.12223 -0.00036 0.00000 -0.00103 -0.00103 3.12120 D69 3.13177 0.00081 0.00000 0.00228 0.00228 3.13404 D70 -0.02149 0.00068 0.00000 0.00191 0.00191 -0.01959 D71 1.81784 0.00124 0.00000 0.00348 0.00348 1.82132 D72 -1.32168 0.00022 0.00000 0.00062 0.00062 -1.32106 D73 0.01594 -0.00033 0.00000 -0.00094 -0.00094 0.01500 D74 -3.11376 -0.00020 0.00000 -0.00056 -0.00056 -3.11432 D75 3.13949 0.00010 0.00000 0.00029 0.00029 3.13978 D76 0.00978 0.00024 0.00000 0.00067 0.00067 0.01045 D77 2.03387 0.00009 0.00000 0.00025 0.00025 2.03412 D78 -0.11277 0.00030 0.00000 0.00085 0.00085 -0.11192 D79 -2.15971 0.00023 0.00000 0.00064 0.00064 -2.15908 D80 3.03556 0.00023 0.00000 0.00064 0.00064 3.03620 D81 0.91238 0.00014 0.00000 0.00041 0.00041 0.91279 D82 -1.11867 0.00021 0.00000 0.00059 0.00059 -1.11808 D83 -1.11165 0.00000 0.00000 0.00001 0.00001 -1.11164 D84 3.04836 -0.00008 0.00000 -0.00022 -0.00022 3.04814 D85 1.01730 -0.00001 0.00000 -0.00004 -0.00004 1.01727 D86 0.97237 0.00013 0.00000 0.00037 0.00037 0.97274 D87 -1.15081 0.00005 0.00000 0.00014 0.00014 -1.15066 D88 3.10132 0.00012 0.00000 0.00033 0.00033 3.10165 D89 1.03296 0.00008 0.00000 0.00023 0.00023 1.03318 D90 -1.07384 -0.00014 0.00000 -0.00039 -0.00039 -1.07423 D91 -3.12786 0.00017 0.00000 0.00048 0.00048 -3.12739 D92 1.04853 -0.00005 0.00000 -0.00014 -0.00014 1.04839 D93 -1.10703 0.00015 0.00000 0.00042 0.00042 -1.10661 D94 3.06936 -0.00007 0.00000 -0.00020 -0.00020 3.06916 Item Value Threshold Converged? Maximum Force 0.017751 0.000450 NO RMS Force 0.001320 0.000300 NO Maximum Displacement 0.058020 0.001800 NO RMS Displacement 0.005781 0.001200 NO Predicted change in Energy=-8.646091D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 7.045989 -5.471277 2.393731 2 6 0 6.904270 -6.013046 3.803030 3 8 0 6.881646 -6.534182 1.509299 4 7 0 5.482163 -2.139425 1.878484 5 6 0 3.810312 -3.856381 1.745231 6 6 0 4.746092 -4.779844 1.942020 7 7 0 6.057678 -4.423750 2.101254 8 6 0 6.454229 -3.079636 2.114355 9 1 0 8.005157 -4.999622 2.272421 10 1 0 7.656295 -6.773421 3.974958 11 1 0 7.040750 -5.213651 4.521341 12 1 0 5.927354 -6.459675 3.953370 13 1 0 7.147459 -6.266588 0.638969 14 6 0 4.256054 -2.486511 1.710039 15 8 0 7.617661 -2.790287 2.323366 16 7 0 3.320542 -1.547215 1.469742 17 1 0 4.522259 -5.827107 1.962412 18 8 0 2.494442 -4.197427 1.582132 19 1 0 3.582947 -0.590359 1.555450 20 6 0 1.970920 -1.879182 1.324808 21 6 0 1.582526 -3.209477 1.373630 22 6 0 0.262372 -3.566527 1.190585 23 6 0 1.013777 -0.897608 1.115107 24 6 0 -0.684270 -2.579201 0.974068 25 1 0 -0.004469 -4.605596 1.231084 26 6 0 -0.315400 -1.245345 0.944433 27 8 0 1.434768 0.394954 1.086795 28 1 0 -1.715169 -2.851814 0.843589 29 1 0 -1.045828 -0.471261 0.802001 30 6 0 1.527095 1.042603 -0.174626 31 6 0 0.553146 2.213854 -0.240977 32 1 0 1.338663 0.332383 -0.972085 33 1 0 2.545125 1.402588 -0.280662 34 7 0 0.672062 3.021429 -1.439034 35 1 0 0.713023 2.847386 0.623502 36 1 0 -0.464425 1.845016 -0.175114 37 1 0 0.518949 2.481813 -2.268900 38 1 0 1.577836 3.442388 -1.512808 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.516483 0.000000 3 O 1.392478 2.352295 0.000000 4 N 3.716486 4.553153 4.626958 0.000000 5 C 3.673969 4.296314 4.081590 2.400162 0.000000 6 C 2.443696 3.105137 2.797418 2.741833 1.329358 7 N 1.469563 2.477624 2.341636 2.366217 2.345061 8 C 2.479552 3.414535 3.533081 1.372787 2.780266 9 H 1.075722 2.140501 2.049270 3.834242 4.379686 10 H 2.137366 1.083176 2.595533 5.531362 5.317178 11 H 2.143158 1.083343 3.292646 4.343357 4.470425 12 H 2.158877 1.084640 2.624825 4.813304 4.016824 13 H 1.929249 3.183505 0.948545 4.619857 4.262565 14 C 4.142463 4.881609 4.828838 1.285373 1.440996 15 O 2.742165 3.617252 3.901432 2.276377 3.995835 16 N 5.489169 6.183120 6.128039 2.278242 2.376555 17 H 2.584930 3.016027 2.504391 3.811490 2.106608 18 O 4.795620 5.260745 4.971246 3.640010 1.369098 19 H 6.043073 6.744504 6.797983 2.472039 3.279422 20 C 6.308888 6.896981 6.768921 3.564142 2.733027 21 C 6.000481 6.487137 6.257216 4.075175 2.349384 22 C 7.147944 7.544875 7.261085 5.454910 3.602712 23 C 7.677299 8.251700 8.146058 4.700142 4.119710 24 C 8.374751 8.796605 8.554030 6.247901 4.735731 25 H 7.197924 7.505098 7.156496 6.050145 3.921509 26 C 8.610983 9.111871 8.949210 5.939997 4.947756 27 O 8.222320 8.851883 8.823826 4.840584 4.914325 28 H 9.274828 9.646057 9.375940 7.306168 5.687975 29 H 9.644236 10.145029 10.005206 6.823215 5.994233 30 C 8.915452 9.722034 9.429448 5.475685 5.735763 31 C 10.399997 11.152248 10.938076 6.909295 7.169512 32 H 8.808221 9.697534 9.166878 5.603942 5.571230 33 H 8.640612 9.522096 9.219637 5.082712 5.775959 34 N 11.289069 12.163115 11.771206 7.795987 8.203196 35 H 10.603788 11.267129 11.262787 7.013413 7.469402 36 H 10.795066 11.483573 11.270004 7.446808 7.380179 37 H 11.295752 12.239415 11.663913 7.949222 8.192620 38 H 11.163117 12.084464 11.695961 7.609289 8.298843 6 7 8 9 10 6 C 0.000000 7 N 1.368363 0.000000 8 C 2.416224 1.401451 0.000000 9 H 3.283135 2.038039 2.473198 0.000000 10 H 4.071421 3.404013 4.307070 2.483285 0.000000 11 H 3.479446 2.728956 3.269803 2.456325 1.763608 12 H 2.874498 2.755414 3.883842 3.045424 1.757310 13 H 3.110453 2.592673 3.579663 2.238083 3.412422 14 C 2.356550 2.674283 2.312410 4.548381 5.921917 15 O 3.514210 2.269600 1.216956 2.243638 4.312147 16 N 3.564424 4.020593 3.547370 5.874438 7.237961 17 H 1.071110 2.084754 3.362170 3.593246 3.842919 18 O 2.353435 3.607958 4.148811 5.611417 6.245485 19 H 4.365103 4.595332 3.840981 6.285824 7.789508 20 C 4.061572 4.876400 4.707922 6.859091 7.956152 21 C 3.577327 4.693706 4.929404 6.727751 7.507281 22 C 4.705373 5.928720 6.279292 7.948261 8.526840 23 C 5.448460 6.232744 5.946282 8.188119 9.318100 24 C 5.938736 7.080026 7.246299 9.113194 9.806215 25 H 4.806622 6.126980 6.695036 8.086640 8.421141 26 C 6.253524 7.215027 7.110641 9.224415 10.163249 27 O 6.202806 6.754282 6.190609 8.583540 9.921415 28 H 6.831672 8.029312 8.270781 10.056808 10.630560 29 H 7.308205 8.232255 8.048401 10.226853 11.203206 30 C 6.981620 7.455657 6.819746 9.190310 10.764589 31 C 8.441450 8.935530 8.269910 10.671638 12.206553 32 H 6.799812 7.371249 6.880189 9.132318 10.718123 33 H 6.928711 7.208173 6.411516 8.793092 10.539521 34 N 9.428101 9.847293 9.125953 11.484182 13.192039 35 H 8.728045 9.144315 8.385325 10.838343 12.328877 36 H 8.690254 9.328296 8.795547 11.161242 12.547775 37 H 9.398523 9.872312 9.239599 11.516891 13.250918 38 H 9.464607 9.747130 8.914725 11.265254 13.092976 11 12 13 14 15 11 H 0.000000 12 H 1.764885 0.000000 13 H 4.024038 3.537116 0.000000 14 C 4.805751 4.859198 4.878155 0.000000 15 O 3.322140 4.356427 3.891395 3.430575 0.000000 16 N 6.049376 6.090659 6.132532 1.347294 4.554023 17 H 3.642423 2.517607 2.972594 3.360676 4.351330 18 O 5.508229 4.746095 5.178952 2.459039 5.364405 19 H 6.490589 6.759817 6.765002 2.018009 4.659215 20 C 6.858548 6.598759 6.820282 2.395639 5.806282 21 C 6.611884 6.008026 6.391723 2.789911 6.123771 22 C 7.730031 6.935078 7.416133 4.169625 7.482381 23 C 8.158129 7.945789 8.165458 3.659361 6.975200 24 C 8.899405 8.224834 8.662856 4.995703 8.413514 25 H 7.799400 6.784908 7.366109 4.782466 7.911087 26 C 9.091462 8.672653 9.000025 4.798421 8.198888 27 O 8.641735 8.682540 8.787008 4.080554 7.064207 28 H 9.786228 9.005307 9.499933 6.044807 9.449616 29 H 10.085460 9.716867 10.037049 5.744190 9.096619 30 C 9.570434 9.627398 9.256062 4.842915 7.617480 31 C 10.951553 11.031988 10.778550 6.293760 9.029100 32 H 9.666955 9.562857 8.937786 4.863242 7.748346 33 H 9.329764 9.548910 8.991299 4.692042 7.077555 34 N 11.995949 12.107330 11.511564 7.286910 9.806785 35 H 10.964196 11.175806 11.156465 6.494928 9.074520 36 H 11.322947 11.263530 11.153548 6.678238 9.646168 37 H 12.159828 12.162142 11.354618 7.381203 9.963716 38 H 11.881978 12.118096 11.398028 7.260265 9.489044 16 17 18 19 20 16 N 0.000000 17 H 4.472619 0.000000 18 O 2.778254 2.629166 0.000000 19 H 0.995880 5.335865 3.767824 0.000000 20 C 1.397386 4.743625 2.390513 2.076750 0.000000 21 C 2.406876 3.980036 1.360555 3.300685 1.386693 22 C 3.675317 4.883911 2.352335 4.474028 2.405055 23 C 2.422586 6.109610 3.646819 2.624679 1.386934 24 C 4.165238 6.215599 3.618371 4.743695 2.768227 25 H 4.523975 4.745335 2.556246 5.394154 3.368128 26 C 3.686076 6.740310 4.125126 3.999933 2.402852 27 O 2.734010 7.000953 4.739011 2.409388 2.348574 28 H 5.239508 7.000689 4.480731 5.804392 3.842505 29 H 4.546290 7.812506 5.198696 4.691208 3.369917 30 C 3.553528 7.793000 5.610693 3.144242 3.313927 31 C 4.972995 9.233950 6.942397 4.502272 4.605943 32 H 3.663776 7.529002 5.327197 3.503811 3.250613 33 H 3.516607 7.823614 5.901927 2.901762 3.698278 34 N 6.028925 10.231834 8.034948 5.521340 5.774239 35 H 5.179556 9.568165 7.329517 4.574176 4.941111 36 H 5.342169 9.396676 6.953699 5.030619 4.695778 37 H 6.169233 10.147347 7.958974 5.783768 5.834487 38 H 6.068672 10.328133 8.293708 5.449562 6.043649 21 22 23 24 25 21 C 0.000000 22 C 1.379782 0.000000 23 C 2.394796 2.773704 0.000000 24 C 2.386475 1.384855 2.393953 0.000000 25 H 2.118495 1.073550 3.847006 2.152781 0.000000 26 C 2.764805 2.404641 1.384472 1.384238 3.386759 27 O 3.618843 4.132628 1.359688 3.653577 5.205547 28 H 3.359116 2.131171 3.367461 1.074289 2.480403 29 H 3.838337 3.382759 2.126448 2.145634 4.285006 30 C 4.525522 4.970655 2.385650 4.396259 6.018627 31 C 5.751443 5.962107 3.425250 5.097146 6.998771 32 H 4.255187 4.586616 2.444340 4.044390 5.571499 33 H 4.993438 5.662829 3.095820 5.278066 6.699559 34 N 6.896681 7.105203 4.690336 6.247379 8.109176 35 H 6.164764 6.454684 3.789077 5.614550 7.512050 36 H 5.668908 5.628336 3.372201 4.576314 6.618108 37 H 6.840322 6.972538 4.807998 6.130125 7.921820 38 H 7.251128 7.626511 5.104867 6.896463 8.648855 26 27 28 29 30 26 C 0.000000 27 O 2.402902 0.000000 28 H 2.133135 4.530205 0.000000 29 H 1.073787 2.642876 2.473213 0.000000 30 C 3.143532 1.420971 5.168707 3.140942 0.000000 31 C 3.758407 2.418395 5.655310 3.294596 1.524732 32 H 2.982984 2.062072 4.770920 3.078802 1.084371 33 H 4.085953 2.029325 6.124866 4.192662 1.084996 34 N 4.986117 3.722889 6.738266 4.491354 2.499112 35 H 4.232151 2.598073 6.198826 3.760164 2.134704 36 H 3.290278 2.702228 4.966119 2.580295 2.147096 37 H 4.991328 4.056402 6.567073 4.538679 2.733801 38 H 5.621141 4.008150 7.484215 5.249629 2.748140 31 32 33 34 35 31 C 0.000000 32 H 2.165984 0.000000 33 H 2.151211 1.754694 0.000000 34 N 1.449710 2.809513 2.733282 0.000000 35 H 1.083627 3.043446 2.502309 2.070271 0.000000 36 H 1.084357 2.484824 3.043727 2.067134 1.740379 37 H 2.045836 2.640778 3.036973 1.001652 2.921866 38 H 2.043732 3.165709 2.571890 1.001536 2.380284 36 37 38 36 H 0.000000 37 H 2.399265 0.000000 38 H 2.917508 1.617288 0.000000 Stoichiometry C14H16N4O4 Framework group C1[X(C14H16N4O4)] Deg. of freedom 108 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.868215 -0.386159 0.272616 2 6 0 5.516927 0.256579 -0.938079 3 8 0 5.220025 0.362124 1.393016 4 7 0 1.422670 -1.641068 -0.332110 5 6 0 1.370335 0.721919 0.085418 6 6 0 2.688543 0.718578 0.257196 7 7 0 3.404703 -0.442654 0.151969 8 6 0 2.787913 -1.654015 -0.188970 9 1 0 5.186081 -1.409770 0.364061 10 1 0 6.592218 0.268160 -0.808131 11 1 0 5.275829 -0.309074 -1.830010 12 1 0 5.178031 1.278927 -1.066133 13 1 0 4.987697 -0.115327 2.179020 14 6 0 0.757276 -0.548001 -0.211110 15 8 0 3.459408 -2.657696 -0.339639 16 7 0 -0.583214 -0.560961 -0.345719 17 1 0 3.236553 1.605431 0.503071 18 8 0 0.640121 1.875324 0.189691 19 1 0 -1.015172 -1.400116 -0.663535 20 6 0 -1.337912 0.612329 -0.265042 21 6 0 -0.707706 1.815643 0.013871 22 6 0 -1.435694 2.980819 0.141139 23 6 0 -2.713191 0.589111 -0.442964 24 6 0 -2.809388 2.945337 -0.030706 25 1 0 -0.917467 3.894988 0.360786 26 6 0 -3.450253 1.755724 -0.331084 27 8 0 -3.290029 -0.608850 -0.727385 28 1 0 -3.378589 3.852392 0.055066 29 1 0 -4.511615 1.722769 -0.490588 30 6 0 -4.003026 -1.272250 0.307359 31 6 0 -5.477051 -1.397877 -0.061797 32 1 0 -3.879055 -0.740731 1.244365 33 1 0 -3.565753 -2.258626 0.421692 34 7 0 -6.260787 -2.183437 0.871110 35 1 0 -5.551379 -1.848044 -1.044687 36 1 0 -5.919114 -0.410451 -0.135282 37 1 0 -6.234851 -1.799017 1.795694 38 1 0 -5.933161 -3.128317 0.925311 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6043906 0.1330405 0.1136130 Standard basis: 6-31G(d) (6D, 7F) There are 362 symmetry adapted cartesian basis functions of A symmetry. There are 362 symmetry adapted basis functions of A symmetry. 362 basis functions, 680 primitive gaussians, 362 cartesian basis functions 80 alpha electrons 80 beta electrons nuclear repulsion energy 1790.9463872024 Hartrees. NAtoms= 38 NActive= 38 NUniq= 38 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 362 RedAO= T EigKep= 2.96D-04 NBF= 362 NBsUse= 362 1.00D-06 EigRej= -1.00D+00 NBFU= 362 Initial guess from the checkpoint file: "gau.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 0.000544 0.000053 -0.000108 Ang= 0.06 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1056.70351419 A.U. after 12 cycles NFock= 12 Conv=0.50D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000898323 -0.000368839 -0.000374686 2 6 0.000203105 0.000493032 0.000242086 3 8 -0.000714244 0.000106991 0.000256046 4 7 0.005172553 -0.001992260 0.001613280 5 6 -0.000046454 0.000266441 0.000118470 6 6 0.000008884 0.000466339 -0.000888773 7 7 0.002316150 0.004648692 0.002033603 8 6 0.020997361 0.005416071 0.003758519 9 1 -0.000015392 0.000084391 -0.000487696 10 1 -0.000027258 0.000009157 -0.000040821 11 1 -0.000104805 0.000016957 -0.000046076 12 1 0.000051055 -0.000200484 -0.000071185 13 1 0.000232560 -0.000060438 -0.000023672 14 6 -0.000822082 -0.000860786 -0.001364444 15 8 -0.029039218 -0.007944687 -0.005201327 16 7 0.000063844 -0.000129578 0.002480293 17 1 0.000116470 0.000050199 -0.000020741 18 8 0.000639253 -0.000134988 -0.000379684 19 1 0.000145706 0.000093238 -0.000640027 20 6 -0.000187326 -0.000071710 0.000213978 21 6 -0.000041411 0.000158167 -0.000803643 22 6 -0.000050821 0.000032511 0.000635867 23 6 0.000429046 -0.000104750 -0.003009481 24 6 -0.000224999 0.000103055 0.001483571 25 1 0.000042204 -0.000020110 -0.000266328 26 6 -0.000003693 0.000017806 0.000234075 27 8 0.000163700 -0.000401926 0.000830205 28 1 0.000038089 -0.000010175 -0.000212378 29 1 0.000018937 -0.000023595 -0.000146817 30 6 -0.000071318 0.000440607 -0.000120369 31 6 0.000050760 0.000173967 -0.000030513 32 1 -0.000223473 0.000010733 0.000040442 33 1 0.000035214 -0.000103204 0.000123769 34 7 0.000284587 -0.000371281 -0.000174137 35 1 -0.000040612 0.000044995 -0.000026469 36 1 0.000021825 -0.000039523 0.000160029 37 1 -0.000247544 0.000061149 0.000017040 38 1 -0.000068977 0.000143836 0.000087992 ------------------------------------------------------------------- Cartesian Forces: Max 0.029039218 RMS 0.003640236 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.030544302 RMS 0.002249293 Search for a local minimum. Step number 57 out of a maximum of 211 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 24 25 26 27 28 29 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 31 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 -1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 -1 0 1 1 1 1 0 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00509270 RMS(Int)= 0.00000456 Iteration 2 RMS(Cart)= 0.00000882 RMS(Int)= 0.00000056 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000056 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86574 -0.00005 0.00000 -0.00008 -0.00008 2.86566 R2 2.63140 -0.00013 0.00000 -0.00021 -0.00021 2.63119 R3 2.77707 0.00019 0.00000 0.00030 0.00030 2.77738 R4 2.03282 0.00008 0.00000 0.00013 0.00013 2.03295 R5 2.04691 -0.00003 0.00000 -0.00005 -0.00005 2.04685 R6 2.04722 -0.00003 0.00000 -0.00005 -0.00005 2.04717 R7 2.04967 0.00003 0.00000 0.00004 0.00004 2.04972 R8 1.79249 0.00007 0.00000 0.00011 0.00011 1.79261 R9 2.59419 -0.00515 0.00000 -0.00844 -0.00843 2.58576 R10 2.42900 0.00057 0.00000 0.00093 0.00093 2.42994 R11 2.51212 -0.00046 0.00000 -0.00075 -0.00075 2.51137 R12 2.72309 -0.00070 0.00000 -0.00115 -0.00115 2.72194 R13 2.58722 -0.00046 0.00000 -0.00075 -0.00075 2.58647 R14 2.58583 -0.00034 0.00000 -0.00056 -0.00056 2.58527 R15 2.02410 -0.00007 0.00000 -0.00012 -0.00012 2.02398 R16 2.64836 -0.00561 0.00000 -0.00919 -0.00918 2.63917 R17 2.29971 -0.03054 0.00000 -0.05000 -0.05000 2.24971 R18 2.54602 -0.00047 0.00000 -0.00076 -0.00076 2.54525 R19 1.88194 0.00007 0.00000 0.00012 0.00012 1.88206 R20 2.64068 0.00008 0.00000 0.00013 0.00013 2.64080 R21 2.57108 0.00023 0.00000 0.00037 0.00037 2.57145 R22 2.62047 -0.00004 0.00000 -0.00007 -0.00007 2.62040 R23 2.62093 -0.00005 0.00000 -0.00009 -0.00009 2.62084 R24 2.60741 -0.00006 0.00000 -0.00010 -0.00010 2.60731 R25 2.61700 0.00001 0.00000 0.00002 0.00002 2.61702 R26 2.02872 -0.00000 0.00000 -0.00000 -0.00000 2.02871 R27 2.61627 -0.00001 0.00000 -0.00002 -0.00002 2.61625 R28 2.56944 -0.00009 0.00000 -0.00014 -0.00014 2.56929 R29 2.61583 0.00002 0.00000 0.00003 0.00003 2.61586 R30 2.03011 -0.00001 0.00000 -0.00001 -0.00001 2.03010 R31 2.02916 -0.00001 0.00000 -0.00002 -0.00002 2.02915 R32 2.68525 0.00008 0.00000 0.00013 0.00013 2.68537 R33 2.88133 0.00001 0.00000 0.00001 0.00001 2.88134 R34 2.04916 0.00000 0.00000 0.00000 0.00000 2.04917 R35 2.05035 -0.00001 0.00000 -0.00002 -0.00002 2.05032 R36 2.73956 -0.00004 0.00000 -0.00006 -0.00006 2.73949 R37 2.04776 -0.00000 0.00000 -0.00000 -0.00000 2.04776 R38 2.04914 0.00000 0.00000 0.00000 0.00000 2.04914 R39 1.89285 -0.00001 0.00000 -0.00002 -0.00002 1.89283 R40 1.89263 -0.00001 0.00000 -0.00001 -0.00001 1.89262 A1 1.88234 0.00006 0.00000 0.00010 0.00010 1.88245 A2 1.95710 -0.00007 0.00000 -0.00011 -0.00011 1.95698 A3 1.92279 0.00008 0.00000 0.00012 0.00012 1.92291 A4 1.91593 -0.00008 0.00000 -0.00012 -0.00012 1.91581 A5 1.94796 0.00007 0.00000 0.00011 0.00011 1.94808 A6 1.83866 -0.00007 0.00000 -0.00011 -0.00011 1.83855 A7 1.91072 -0.00005 0.00000 -0.00008 -0.00008 1.91064 A8 1.91856 -0.00000 0.00000 -0.00000 -0.00000 1.91856 A9 1.93916 -0.00002 0.00000 -0.00003 -0.00003 1.93913 A10 1.90211 0.00007 0.00000 0.00011 0.00011 1.90222 A11 1.89047 -0.00004 0.00000 -0.00007 -0.00007 1.89040 A12 1.90224 0.00005 0.00000 0.00008 0.00008 1.90232 A13 1.91173 0.00002 0.00000 0.00003 0.00003 1.91176 A14 2.10950 -0.00094 0.00000 -0.00153 -0.00153 2.10797 A15 2.03337 -0.00060 0.00000 -0.00098 -0.00098 2.03239 A16 2.11900 0.00036 0.00000 0.00059 0.00059 2.11960 A17 2.13081 0.00024 0.00000 0.00039 0.00039 2.13120 A18 2.10735 -0.00049 0.00000 -0.00080 -0.00080 2.10654 A19 2.13521 0.00034 0.00000 0.00056 0.00056 2.13577 A20 2.04039 0.00015 0.00000 0.00024 0.00024 2.04063 A21 2.07405 0.00080 0.00000 0.00131 0.00131 2.07536 A22 2.08460 -0.00046 0.00000 -0.00075 -0.00075 2.08385 A23 2.11986 -0.00031 0.00000 -0.00051 -0.00051 2.11935 A24 2.04306 0.00272 0.00000 0.00445 0.00445 2.04751 A25 2.14554 -0.00055 0.00000 -0.00090 -0.00090 2.14464 A26 2.09457 -0.00217 0.00000 -0.00355 -0.00355 2.09103 A27 2.15144 -0.00037 0.00000 -0.00061 -0.00061 2.15083 A28 2.09147 0.00017 0.00000 0.00027 0.00027 2.09174 A29 2.04017 0.00021 0.00000 0.00034 0.00034 2.04052 A30 2.06184 0.00010 0.00000 0.00017 0.00017 2.06201 A31 2.12176 -0.00013 0.00000 -0.00022 -0.00022 2.12154 A32 2.08480 0.00009 0.00000 0.00015 0.00015 2.08495 A33 2.07324 -0.00018 0.00000 -0.00030 -0.00030 2.07294 A34 2.08836 -0.00005 0.00000 -0.00008 -0.00008 2.08827 A35 2.11073 0.00001 0.00000 0.00002 0.00002 2.11074 A36 2.08401 0.00004 0.00000 0.00007 0.00007 2.08408 A37 2.11095 -0.00007 0.00000 -0.00011 -0.00011 2.11084 A38 2.06430 0.00005 0.00000 0.00008 0.00008 2.06438 A39 2.10780 0.00002 0.00000 0.00004 0.00004 2.10784 A40 2.08320 -0.00004 0.00000 -0.00006 -0.00006 2.08314 A41 2.07519 0.00002 0.00000 0.00003 0.00003 2.07522 A42 2.12473 0.00002 0.00000 0.00003 0.00003 2.12476 A43 2.09836 -0.00003 0.00000 -0.00006 -0.00006 2.09831 A44 2.05134 -0.00005 0.00000 -0.00008 -0.00008 2.05126 A45 2.13348 0.00008 0.00000 0.00013 0.00013 2.13362 A46 2.10388 0.00001 0.00000 0.00002 0.00002 2.10390 A47 2.08751 -0.00000 0.00000 -0.00000 -0.00000 2.08751 A48 2.09167 -0.00001 0.00000 -0.00001 -0.00001 2.09166 A49 2.08889 -0.00000 0.00000 -0.00000 -0.00000 2.08889 A50 2.08100 0.00001 0.00000 0.00002 0.00002 2.08102 A51 2.11323 -0.00001 0.00000 -0.00002 -0.00002 2.11321 A52 2.06222 0.00008 0.00000 0.00013 0.00013 2.06235 A53 1.92542 -0.00004 0.00000 -0.00006 -0.00006 1.92537 A54 1.92094 -0.00008 0.00000 -0.00013 -0.00013 1.92080 A55 1.87438 0.00003 0.00000 0.00005 0.00005 1.87443 A56 1.93919 -0.00007 0.00000 -0.00012 -0.00012 1.93907 A57 1.91795 0.00009 0.00000 0.00015 0.00015 1.91810 A58 1.88439 0.00008 0.00000 0.00012 0.00012 1.88451 A59 1.99487 0.00002 0.00000 0.00003 0.00003 1.99490 A60 1.89668 0.00004 0.00000 0.00006 0.00006 1.89674 A61 1.91293 -0.00006 0.00000 -0.00010 -0.00010 1.91282 A62 1.89811 0.00003 0.00000 0.00004 0.00004 1.89815 A63 1.89299 0.00001 0.00000 0.00002 0.00002 1.89302 A64 1.86383 -0.00004 0.00000 -0.00006 -0.00006 1.86377 A65 1.95200 0.00006 0.00000 0.00010 0.00010 1.95210 A66 1.94894 0.00006 0.00000 0.00010 0.00010 1.94904 A67 1.87932 0.00010 0.00000 0.00016 0.00016 1.87947 D1 1.03870 0.00010 0.00000 0.00017 0.00017 1.03887 D2 3.12755 0.00015 0.00000 0.00025 0.00025 3.12780 D3 -1.04856 0.00020 0.00000 0.00033 0.00033 -1.04823 D4 -3.13304 0.00001 0.00000 0.00001 0.00001 -3.13303 D5 -1.04419 0.00006 0.00000 0.00009 0.00009 -1.04409 D6 1.06289 0.00011 0.00000 0.00018 0.00018 1.06306 D7 -1.09124 -0.00007 0.00000 -0.00011 -0.00011 -1.09136 D8 0.99761 -0.00002 0.00000 -0.00003 -0.00003 0.99758 D9 3.10468 0.00003 0.00000 0.00005 0.00005 3.10473 D10 -2.93055 0.00004 0.00000 0.00007 0.00007 -2.93048 D11 1.21568 0.00013 0.00000 0.00022 0.00022 1.21589 D12 -0.81623 0.00022 0.00000 0.00036 0.00036 -0.81587 D13 -1.24970 -0.00054 0.00000 -0.00088 -0.00088 -1.25058 D14 1.78974 -0.00023 0.00000 -0.00038 -0.00038 1.78936 D15 0.84226 -0.00056 0.00000 -0.00091 -0.00091 0.84135 D16 -2.40149 -0.00025 0.00000 -0.00040 -0.00040 -2.40190 D17 2.94187 -0.00055 0.00000 -0.00090 -0.00090 2.94097 D18 -0.30187 -0.00024 0.00000 -0.00040 -0.00040 -0.30227 D19 0.04916 -0.00012 0.00000 -0.00020 -0.00020 0.04896 D20 -3.09745 -0.00015 0.00000 -0.00024 -0.00024 -3.09769 D21 -0.00676 0.00014 0.00000 0.00023 0.00023 -0.00653 D22 -3.13284 -0.00008 0.00000 -0.00013 -0.00013 -3.13297 D23 0.00083 0.00005 0.00000 0.00008 0.00008 0.00092 D24 -3.11661 0.00000 0.00000 0.00001 0.00001 -3.11660 D25 3.13973 0.00019 0.00000 0.00031 0.00031 3.14004 D26 0.02229 0.00014 0.00000 0.00024 0.00024 0.02252 D27 -0.01979 -0.00003 0.00000 -0.00005 -0.00005 -0.01984 D28 3.10671 0.00019 0.00000 0.00031 0.00031 3.10702 D29 3.12452 -0.00017 0.00000 -0.00028 -0.00028 3.12424 D30 -0.03217 0.00005 0.00000 0.00008 0.00008 -0.03209 D31 -3.13279 -0.00025 0.00000 -0.00042 -0.00042 -3.13320 D32 0.00596 -0.00011 0.00000 -0.00018 -0.00018 0.00578 D33 3.08052 0.00015 0.00000 0.00025 0.00025 3.08077 D34 0.04323 -0.00016 0.00000 -0.00026 -0.00026 0.04297 D35 -0.08395 0.00020 0.00000 0.00033 0.00033 -0.08362 D36 -3.12124 -0.00011 0.00000 -0.00018 -0.00018 -3.12142 D37 -3.10462 -0.00027 0.00000 -0.00045 -0.00045 -3.10507 D38 0.04184 -0.00025 0.00000 -0.00041 -0.00041 0.04142 D39 -0.06795 0.00011 0.00000 0.00018 0.00018 -0.06777 D40 3.07851 0.00013 0.00000 0.00022 0.00022 3.07873 D41 -0.14779 0.00045 0.00000 0.00073 0.00073 -0.14705 D42 -3.10433 0.00005 0.00000 0.00008 0.00008 -3.10425 D43 3.00835 0.00024 0.00000 0.00040 0.00040 3.00875 D44 0.05180 -0.00015 0.00000 -0.00025 -0.00025 0.05155 D45 -0.04665 0.00031 0.00000 0.00052 0.00052 -0.04614 D46 3.10965 0.00010 0.00000 0.00017 0.00017 3.10982 D47 -3.00082 -0.00009 0.00000 -0.00014 -0.00014 -3.00096 D48 0.15548 -0.00030 0.00000 -0.00049 -0.00049 0.15500 D49 0.00089 0.00026 0.00000 0.00043 0.00043 0.00132 D50 3.12488 0.00067 0.00000 0.00109 0.00109 3.12597 D51 0.01840 -0.00036 0.00000 -0.00059 -0.00059 0.01780 D52 -3.10515 -0.00078 0.00000 -0.00127 -0.00127 -3.10642 D53 -3.13768 -0.00015 0.00000 -0.00025 -0.00025 -3.13793 D54 0.02195 -0.00057 0.00000 -0.00093 -0.00093 0.02102 D55 3.11701 0.00085 0.00000 0.00140 0.00140 3.11841 D56 -0.02535 -0.00005 0.00000 -0.00009 -0.00009 -0.02544 D57 -0.00991 0.00064 0.00000 0.00105 0.00105 -0.00885 D58 3.13092 -0.00026 0.00000 -0.00043 -0.00043 3.13048 D59 -3.13945 -0.00034 0.00000 -0.00055 -0.00055 -3.14001 D60 0.01388 -0.00030 0.00000 -0.00049 -0.00049 0.01339 D61 -0.01543 0.00006 0.00000 0.00010 0.00010 -0.01533 D62 3.13790 0.00010 0.00000 0.00017 0.00017 3.13807 D63 -0.00318 0.00037 0.00000 0.00061 0.00061 -0.00257 D64 -3.12800 -0.00002 0.00000 -0.00003 -0.00003 -3.12802 D65 3.12633 0.00033 0.00000 0.00055 0.00054 3.12687 D66 0.00151 -0.00006 0.00000 -0.00009 -0.00009 0.00142 D67 -0.00835 -0.00022 0.00000 -0.00035 -0.00035 -0.00871 D68 3.12120 -0.00033 0.00000 -0.00054 -0.00054 3.12066 D69 3.13404 0.00074 0.00000 0.00121 0.00121 3.13525 D70 -0.01959 0.00062 0.00000 0.00102 0.00102 -0.01857 D71 1.82132 0.00120 0.00000 0.00196 0.00196 1.82328 D72 -1.32106 0.00027 0.00000 0.00044 0.00044 -1.32062 D73 0.01500 -0.00030 0.00000 -0.00049 -0.00049 0.01452 D74 -3.11432 -0.00018 0.00000 -0.00030 -0.00030 -3.11462 D75 3.13978 0.00009 0.00000 0.00015 0.00015 3.13993 D76 0.01045 0.00021 0.00000 0.00034 0.00034 0.01080 D77 2.03412 0.00012 0.00000 0.00019 0.00019 2.03431 D78 -0.11192 0.00029 0.00000 0.00048 0.00048 -0.11145 D79 -2.15908 0.00023 0.00000 0.00037 0.00037 -2.15870 D80 3.03620 0.00020 0.00000 0.00033 0.00033 3.03653 D81 0.91279 0.00013 0.00000 0.00021 0.00021 0.91300 D82 -1.11808 0.00018 0.00000 0.00030 0.00030 -1.11778 D83 -1.11164 0.00002 0.00000 0.00003 0.00003 -1.11161 D84 3.04814 -0.00005 0.00000 -0.00008 -0.00008 3.04805 D85 1.01727 0.00000 0.00000 0.00001 0.00001 1.01727 D86 0.97274 0.00013 0.00000 0.00021 0.00021 0.97295 D87 -1.15066 0.00006 0.00000 0.00009 0.00009 -1.15057 D88 3.10165 0.00011 0.00000 0.00018 0.00018 3.10183 D89 1.03318 0.00008 0.00000 0.00013 0.00013 1.03331 D90 -1.07423 -0.00013 0.00000 -0.00021 -0.00021 -1.07444 D91 -3.12739 0.00016 0.00000 0.00026 0.00026 -3.12713 D92 1.04839 -0.00005 0.00000 -0.00008 -0.00008 1.04831 D93 -1.10661 0.00014 0.00000 0.00023 0.00023 -1.10638 D94 3.06916 -0.00007 0.00000 -0.00011 -0.00011 3.06905 Item Value Threshold Converged? Maximum Force 0.030544 0.000450 NO RMS Force 0.002249 0.000300 NO Maximum Displacement 0.056904 0.001800 NO RMS Displacement 0.005094 0.001200 NO Predicted change in Energy=-4.763611D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 7.047192 -5.468397 2.394335 2 6 0 6.907221 -6.009256 3.804113 3 8 0 6.884881 -6.532244 1.510834 4 7 0 5.482703 -2.143423 1.878633 5 6 0 3.809547 -3.858311 1.744386 6 6 0 4.745369 -4.781045 1.941704 7 7 0 6.056154 -4.423350 2.101403 8 6 0 6.449011 -3.083211 2.113918 9 1 0 8.005189 -4.994426 2.272195 10 1 0 7.661107 -6.767672 3.976367 11 1 0 7.041966 -5.208917 4.521661 12 1 0 5.931443 -6.458207 3.955092 13 1 0 7.149843 -6.264748 0.640148 14 6 0 4.255835 -2.489255 1.709369 15 8 0 7.587548 -2.802183 2.318951 16 7 0 3.321481 -1.549403 1.469012 17 1 0 4.522591 -5.828464 1.962281 18 8 0 2.494049 -4.199071 1.580993 19 1 0 3.584647 -0.592672 1.554512 20 6 0 1.971651 -1.880530 1.323452 21 6 0 1.582472 -3.210553 1.372415 22 6 0 0.262031 -3.566801 1.190281 23 6 0 1.015229 -0.898389 1.113424 24 6 0 -0.684114 -2.578844 0.974407 25 1 0 -0.005442 -4.605697 1.231023 26 6 0 -0.314298 -1.245256 0.943802 27 8 0 1.437082 0.393822 1.085533 28 1 0 -1.715269 -2.850782 0.844601 29 1 0 -1.044293 -0.470735 0.801591 30 6 0 1.528225 1.042555 -0.175495 31 6 0 0.555201 2.214723 -0.239341 32 1 0 1.337736 0.333178 -0.973218 33 1 0 2.546452 1.401579 -0.282764 34 7 0 0.672776 3.023076 -1.436966 35 1 0 0.716972 2.847455 0.625370 36 1 0 -0.462550 1.846633 -0.172046 37 1 0 0.517672 2.484326 -2.267016 38 1 0 1.578692 3.443494 -1.511960 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.516442 0.000000 3 O 1.392368 2.352264 0.000000 4 N 3.710664 4.547680 4.622027 0.000000 5 C 3.673848 4.297049 4.081929 2.399649 0.000000 6 C 2.444528 3.106554 2.798188 2.739469 1.328960 7 N 1.469724 2.477627 2.341580 2.361470 2.343922 8 C 2.474988 3.410053 3.528388 1.368324 2.775626 9 H 1.075790 2.140605 2.049304 3.827015 4.378670 10 H 2.137250 1.083149 2.595536 5.525361 5.317955 11 H 2.143099 1.083316 3.292559 4.337528 4.470562 12 H 2.158839 1.084663 2.624676 4.809408 4.018597 13 H 1.929218 3.183523 0.948606 4.615032 4.262377 14 C 4.139582 4.879365 4.826702 1.285867 1.440386 15 O 2.721464 3.599149 3.880742 2.249048 3.964697 16 N 5.485951 6.180657 6.126032 2.278493 2.375940 17 H 2.586490 3.018524 2.505897 3.808982 2.106517 18 O 4.796230 5.262615 4.972728 3.639551 1.368703 19 H 6.038809 6.740889 6.794996 2.472347 3.278876 20 C 6.307195 6.896370 6.768559 3.564383 2.732520 21 C 6.000445 6.488362 6.258461 4.075147 2.349003 22 C 7.148722 7.546937 7.263522 5.454838 3.602344 23 C 7.675304 8.250839 8.145617 4.700423 4.119158 24 C 8.374891 8.797916 8.556098 6.247947 4.735282 25 H 7.199805 7.508374 7.160058 6.049953 3.921259 26 C 8.609908 9.111938 8.949969 5.940188 4.947231 27 O 8.218997 8.849435 8.822119 4.840833 4.913584 28 H 9.275468 9.647901 9.378678 7.306188 5.687558 29 H 9.642904 10.144799 10.005834 6.823459 5.993688 30 C 8.913783 9.721056 9.429478 5.477937 5.736624 31 C 10.397718 11.150405 10.937889 6.910827 7.169915 32 H 8.808892 9.698893 9.169262 5.607795 5.573491 33 H 8.638292 9.520470 9.218705 5.085297 5.776780 34 N 11.287921 12.162247 11.772167 7.798802 8.204500 35 H 10.599732 11.263433 11.260813 7.013681 7.468836 36 H 10.793156 11.482089 11.270422 7.447944 7.380374 37 H 11.296399 12.240338 11.666706 7.953238 8.194927 38 H 11.161785 12.083391 11.696507 7.612560 8.300413 6 7 8 9 10 6 C 0.000000 7 N 1.368067 0.000000 8 C 2.411368 1.396591 0.000000 9 H 3.283471 2.038145 2.469713 0.000000 10 H 4.072846 3.404000 4.302691 2.483344 0.000000 11 H 3.480461 2.728844 3.266106 2.456400 1.763632 12 H 2.876347 2.755423 3.879226 3.045525 1.757260 13 H 3.110774 2.592714 3.575659 2.238060 3.412431 14 C 2.354978 2.671247 2.307912 4.544260 5.919460 15 O 3.483705 2.240688 1.190497 2.232160 4.298552 16 N 3.562921 4.017203 3.542585 5.869447 7.235297 17 H 1.071046 2.084590 3.357157 3.594461 3.845639 18 O 2.353135 3.606898 4.143775 5.610972 6.247721 19 H 4.363446 4.591463 3.836704 6.279466 7.785470 20 C 4.060633 4.873839 4.702981 6.855658 7.955629 21 C 3.576933 4.692134 4.924351 6.726299 7.508893 22 C 4.705247 5.927536 6.274208 7.947651 8.529607 23 C 5.447478 6.229958 5.941415 8.184119 9.317330 24 C 5.938404 7.078385 7.241155 9.111711 9.808199 25 H 4.806872 6.126480 6.690099 8.087358 8.425380 26 C 6.252827 7.212696 7.105603 9.221430 10.163692 27 O 6.201374 6.750775 6.186013 8.577960 9.918791 28 H 6.831500 8.027922 8.265631 10.055871 10.633269 29 H 7.307450 8.229765 8.043434 10.223482 11.203331 30 C 6.981896 7.454027 6.817440 9.186261 10.763357 31 C 8.441282 8.933285 8.266978 10.666863 12.204488 32 H 6.801766 7.371657 6.879481 9.130772 10.719398 33 H 6.928805 7.206390 6.409945 8.788316 10.537389 34 N 9.428984 9.846323 9.124714 11.480526 13.190895 35 H 8.726668 9.140577 8.381219 10.831677 12.324807 36 H 8.690022 9.326026 8.791966 11.156926 12.546291 37 H 9.400657 9.872884 9.239633 11.515167 13.251716 38 H 9.465658 9.746348 8.914307 11.261358 13.091426 11 12 13 14 15 11 H 0.000000 12 H 1.764933 0.000000 13 H 4.023997 3.537058 0.000000 14 C 4.802922 4.858344 4.875741 0.000000 15 O 3.307864 4.334300 3.872896 3.401445 0.000000 16 N 6.045884 6.090061 6.130077 1.346890 4.526719 17 H 3.644381 2.520463 2.973353 3.359381 4.321985 18 O 5.509161 4.749285 5.179635 2.458422 5.332880 19 H 6.485888 6.758308 6.761592 2.017797 4.635679 20 C 6.856734 6.600046 6.819233 2.395199 5.777436 21 C 6.611904 6.010908 6.392178 2.789387 6.092917 22 C 7.730599 6.938778 7.417784 4.169057 7.451292 23 C 8.155874 7.947063 8.164269 3.658898 6.947885 24 C 8.899022 8.227972 8.664207 4.995127 8.383202 25 H 7.801162 6.789620 7.368832 4.781906 7.879706 26 C 9.089901 8.674791 9.000050 4.797890 8.170327 27 O 8.637846 8.682393 8.784677 4.080034 7.040170 28 H 9.786252 9.008932 9.501956 6.044221 9.419049 29 H 10.083495 9.718811 10.036957 5.743679 9.068998 30 C 9.567942 9.628681 9.255514 4.844198 7.597346 31 C 10.947862 11.032541 10.777951 6.294409 9.009335 32 H 9.666786 9.566258 8.939584 4.865975 7.728455 33 H 9.326886 9.549546 8.989747 4.693525 7.060679 34 N 11.993228 12.108781 11.512188 7.288590 9.790538 35 H 10.958638 11.174663 11.154115 6.494543 9.054912 36 H 11.319427 11.264403 11.153595 6.678534 9.623962 37 H 12.158886 12.165214 11.357094 7.383902 9.947935 38 H 11.879232 12.119355 11.398213 7.262340 9.475796 16 17 18 19 20 16 N 0.000000 17 H 4.471727 0.000000 18 O 2.778115 2.629693 0.000000 19 H 0.995943 5.334748 3.767787 0.000000 20 C 1.397453 4.743584 2.390578 2.076951 0.000000 21 C 2.406844 3.980666 1.360752 3.300783 1.386658 22 C 3.675298 4.885026 2.352515 4.474135 2.405004 23 C 2.422614 6.109648 3.646921 2.624868 1.386887 24 C 4.165233 6.216567 3.618536 4.743808 2.768133 25 H 4.523935 4.746892 2.556420 5.394234 3.368082 26 C 3.686087 6.740816 4.125270 4.000076 2.402763 27 O 2.733887 7.000421 4.738916 2.409387 2.348413 28 H 5.239497 7.001907 4.480906 5.804494 3.842404 29 H 4.546313 7.812981 5.198829 4.691359 3.369834 30 C 3.555055 7.794051 5.611837 3.145753 3.314799 31 C 4.973874 9.234728 6.943307 4.502990 4.606490 32 H 3.666585 7.531686 5.329385 3.506455 3.252237 33 H 3.518194 7.824250 5.902849 2.903527 3.698995 34 N 6.030581 10.233559 8.036450 5.522822 5.775148 35 H 5.179533 9.567740 7.329717 4.573985 4.941192 36 H 5.342755 9.397559 6.954507 5.031006 4.696125 37 H 6.171727 10.150311 7.961221 5.786046 5.835878 38 H 6.070629 10.329865 8.295363 5.451398 6.044767 21 22 23 24 25 21 C 0.000000 22 C 1.379729 0.000000 23 C 2.394775 2.773741 0.000000 24 C 2.386395 1.384865 2.393955 0.000000 25 H 2.118464 1.073549 3.847043 2.152808 0.000000 26 C 2.764750 2.404678 1.384461 1.384253 3.386806 27 O 3.618695 4.132584 1.359612 3.653568 5.205500 28 H 3.359036 2.131171 3.367451 1.074282 2.480435 29 H 3.838273 3.382778 2.126443 2.145627 4.285036 30 C 4.526356 4.971394 2.385737 4.396731 6.019400 31 C 5.752101 5.962868 3.425356 5.097781 6.999602 32 H 4.256750 4.587778 2.444349 4.044872 5.572728 33 H 4.994060 5.663325 3.095777 5.278333 6.700081 34 N 6.897703 7.106168 4.690378 6.247989 8.110261 35 H 6.164952 6.455136 3.789261 5.615122 7.512535 36 H 5.669446 5.629052 3.372152 4.576930 6.618922 37 H 6.841849 6.973836 4.808086 6.130807 7.923279 38 H 7.252309 7.627578 5.105103 6.897164 8.650025 26 27 28 29 30 26 C 0.000000 27 O 2.402914 0.000000 28 H 2.133137 4.530212 0.000000 29 H 1.073778 2.642973 2.473193 0.000000 30 C 3.143532 1.421039 5.169035 3.140476 0.000000 31 C 3.758632 2.418406 5.655910 3.294481 1.524739 32 H 2.982556 2.062038 4.771049 3.077383 1.084372 33 H 4.085841 2.029412 6.125014 4.192235 1.084985 34 N 4.986084 3.722921 6.738733 4.490677 2.499113 35 H 4.232636 2.598197 6.199498 3.760784 2.134755 36 H 3.290422 2.701993 4.966749 2.580037 2.147030 37 H 4.991123 4.056489 6.567462 4.537451 2.733931 38 H 5.621260 4.008432 7.484750 5.249168 2.748308 31 32 33 34 35 31 C 0.000000 32 H 2.165906 0.000000 33 H 2.151318 1.754766 0.000000 34 N 1.449677 2.809410 2.733513 0.000000 35 H 1.083626 3.043423 2.502451 2.070272 0.000000 36 H 1.084359 2.484643 3.043751 2.067125 1.740342 37 H 2.045864 2.640805 3.037358 1.001644 2.921897 38 H 2.043764 3.165813 2.572333 1.001529 2.380337 36 37 38 36 H 0.000000 37 H 2.399246 0.000000 38 H 2.917534 1.617368 0.000000 Stoichiometry C14H16N4O4 Framework group C1[X(C14H16N4O4)] Deg. of freedom 108 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.867227 -0.393333 0.270741 2 6 0 5.517063 0.247594 -0.940260 3 8 0 5.221813 0.353661 1.390990 4 7 0 1.424888 -1.640694 -0.332099 5 6 0 1.371486 0.721563 0.086469 6 6 0 2.689383 0.716865 0.257525 7 7 0 3.403316 -0.445263 0.150915 8 6 0 2.785689 -1.650808 -0.189178 9 1 0 5.181868 -1.418040 0.361852 10 1 0 6.592436 0.255813 -0.810970 11 1 0 5.273557 -0.317109 -1.832105 12 1 0 5.181319 1.271071 -1.067799 13 1 0 4.988574 -0.123281 2.177106 14 6 0 0.758596 -0.547675 -0.210367 15 8 0 3.443754 -2.631843 -0.336849 16 7 0 -0.581489 -0.560964 -0.344931 17 1 0 3.238839 1.602668 0.503680 18 8 0 0.641984 1.874893 0.191387 19 1 0 -1.013425 -1.400219 -0.662712 20 6 0 -1.336325 0.612265 -0.263501 21 6 0 -0.706046 1.815475 0.015518 22 6 0 -1.433786 2.980821 0.142071 23 6 0 -2.711588 0.589026 -0.441179 24 6 0 -2.807403 2.945546 -0.030502 25 1 0 -0.915469 3.894949 0.361674 26 6 0 -3.448450 1.755835 -0.330174 27 8 0 -3.288236 -0.608796 -0.726210 28 1 0 -3.376476 3.852725 0.054729 29 1 0 -4.509766 1.723017 -0.489959 30 6 0 -4.003071 -1.271961 0.307509 31 6 0 -5.476463 -1.397534 -0.064212 32 1 0 -3.880815 -0.739991 1.244485 33 1 0 -3.565977 -2.258273 0.422963 34 7 0 -6.262009 -2.182453 0.867659 35 1 0 -5.549176 -1.848086 -1.047046 36 1 0 -5.918137 -0.410026 -0.138948 37 1 0 -6.237828 -1.797568 1.792089 38 1 0 -5.934851 -3.127429 0.922863 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6063907 0.1331251 0.1137336 Standard basis: 6-31G(d) (6D, 7F) There are 362 symmetry adapted cartesian basis functions of A symmetry. There are 362 symmetry adapted basis functions of A symmetry. 362 basis functions, 680 primitive gaussians, 362 cartesian basis functions 80 alpha electrons 80 beta electrons nuclear repulsion energy 1792.6609016086 Hartrees. NAtoms= 38 NActive= 38 NUniq= 38 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 362 RedAO= T EigKep= 2.96D-04 NBF= 362 NBsUse= 362 1.00D-06 EigRej= -1.00D+00 NBFU= 362 Initial guess from the checkpoint file: "gau.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000250 -0.000008 0.000217 Ang= -0.04 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1056.70391003 A.U. after 12 cycles NFock= 12 Conv=0.44D-08 -V/T= 2.0013 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000013953 -0.000017454 -0.000517561 2 6 0.000291623 0.000367465 0.000176361 3 8 -0.000506238 -0.000131037 0.000137498 4 7 -0.003112011 0.001228991 -0.000142772 5 6 0.000013121 -0.000105695 0.000165112 6 6 0.000194748 -0.000440824 -0.000787984 7 7 -0.001764742 -0.002359562 0.001477411 8 6 -0.012287118 -0.003118087 -0.002165667 9 1 -0.000005792 -0.000209235 -0.000479287 10 1 0.000001187 -0.000027423 0.000031443 11 1 -0.000119623 0.000023224 0.000007563 12 1 0.000066586 -0.000151020 -0.000089133 13 1 0.000139393 -0.000063987 0.000066199 14 6 0.000766663 0.000353362 -0.001157619 15 8 0.016910767 0.004586279 0.003050481 16 7 -0.000603752 0.000226748 0.002293749 17 1 -0.000056630 -0.000029972 -0.000022029 18 8 -0.000281635 0.000006326 -0.000553207 19 1 0.000101641 -0.000018036 -0.000644795 20 6 0.000028722 0.000075034 0.000208656 21 6 0.000242004 -0.000176777 -0.000679238 22 6 -0.000135799 0.000065220 0.000616791 23 6 0.000346615 -0.000223443 -0.002856316 24 6 -0.000208953 0.000079974 0.001388109 25 1 0.000040336 -0.000020727 -0.000255255 26 6 -0.000016590 0.000023959 0.000218248 27 8 0.000188219 -0.000206514 0.000700916 28 1 0.000022795 -0.000008721 -0.000200968 29 1 0.000002641 -0.000016264 -0.000145816 30 6 -0.000121776 0.000353154 -0.000025824 31 6 0.000058032 0.000141807 -0.000011002 32 1 -0.000205158 0.000019006 0.000031822 33 1 0.000042609 -0.000097600 0.000118023 34 7 0.000260715 -0.000324088 -0.000185852 35 1 -0.000034799 0.000049551 -0.000026629 36 1 0.000023481 -0.000035503 0.000156617 37 1 -0.000232837 0.000053768 0.000019586 38 1 -0.000062399 0.000128098 0.000082369 ------------------------------------------------------------------- Cartesian Forces: Max 0.016910767 RMS 0.002150062 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017780697 RMS 0.001318491 Search for a local minimum. Step number 58 out of a maximum of 211 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 24 25 26 27 28 29 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 31 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 -1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 -1 0 1 1 1 1 0 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00568648 RMS(Int)= 0.00000480 Iteration 2 RMS(Cart)= 0.00000927 RMS(Int)= 0.00000058 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000058 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86566 0.00002 0.00000 0.00005 0.00005 2.86572 R2 2.63119 0.00006 0.00000 0.00018 0.00018 2.63137 R3 2.77738 -0.00006 0.00000 -0.00018 -0.00018 2.77720 R4 2.03295 -0.00004 0.00000 -0.00012 -0.00012 2.03283 R5 2.04685 0.00003 0.00000 0.00007 0.00007 2.04692 R6 2.04717 0.00001 0.00000 0.00002 0.00002 2.04719 R7 2.04972 -0.00001 0.00000 -0.00003 -0.00003 2.04969 R8 1.79261 -0.00004 0.00000 -0.00011 -0.00011 1.79249 R9 2.58576 0.00299 0.00000 0.00839 0.00840 2.59415 R10 2.42994 -0.00032 0.00000 -0.00090 -0.00090 2.42904 R11 2.51137 0.00027 0.00000 0.00077 0.00077 2.51214 R12 2.72194 0.00041 0.00000 0.00114 0.00114 2.72308 R13 2.58647 0.00028 0.00000 0.00078 0.00078 2.58725 R14 2.58527 0.00018 0.00000 0.00052 0.00052 2.58579 R15 2.02398 0.00004 0.00000 0.00011 0.00011 2.02410 R16 2.63917 0.00325 0.00000 0.00913 0.00913 2.64831 R17 2.24971 0.01778 0.00000 0.05000 0.05000 2.29971 R18 2.54525 0.00025 0.00000 0.00069 0.00069 2.54594 R19 1.88206 -0.00005 0.00000 -0.00013 -0.00013 1.88193 R20 2.64080 -0.00006 0.00000 -0.00016 -0.00016 2.64064 R21 2.57145 -0.00014 0.00000 -0.00039 -0.00039 2.57106 R22 2.62040 0.00002 0.00000 0.00005 0.00005 2.62046 R23 2.62084 0.00003 0.00000 0.00009 0.00009 2.62093 R24 2.60731 0.00004 0.00000 0.00011 0.00011 2.60742 R25 2.61702 -0.00001 0.00000 -0.00003 -0.00003 2.61698 R26 2.02871 0.00000 0.00000 0.00000 0.00000 2.02871 R27 2.61625 0.00001 0.00000 0.00002 0.00002 2.61627 R28 2.56929 0.00003 0.00000 0.00010 0.00010 2.56939 R29 2.61586 -0.00001 0.00000 -0.00002 -0.00002 2.61583 R30 2.03010 0.00000 0.00000 0.00001 0.00001 2.03011 R31 2.02915 0.00001 0.00000 0.00002 0.00002 2.02916 R32 2.68537 -0.00003 0.00000 -0.00008 -0.00008 2.68530 R33 2.88134 0.00000 0.00000 0.00000 0.00000 2.88134 R34 2.04917 0.00000 0.00000 0.00000 0.00000 2.04917 R35 2.05032 -0.00000 0.00000 -0.00001 -0.00001 2.05031 R36 2.73949 -0.00001 0.00000 -0.00004 -0.00004 2.73946 R37 2.04776 0.00000 0.00000 0.00001 0.00001 2.04776 R38 2.04914 -0.00000 0.00000 -0.00000 -0.00000 2.04914 R39 1.89283 -0.00001 0.00000 -0.00003 -0.00003 1.89281 R40 1.89262 -0.00001 0.00000 -0.00002 -0.00002 1.89259 A1 1.88245 -0.00005 0.00000 -0.00013 -0.00013 1.88232 A2 1.95698 -0.00004 0.00000 -0.00011 -0.00011 1.95687 A3 1.92291 0.00003 0.00000 0.00009 0.00009 1.92300 A4 1.91581 0.00002 0.00000 0.00007 0.00007 1.91587 A5 1.94808 0.00001 0.00000 0.00002 0.00002 1.94810 A6 1.83855 0.00002 0.00000 0.00007 0.00007 1.83862 A7 1.91064 0.00005 0.00000 0.00013 0.00013 1.91077 A8 1.91856 0.00004 0.00000 0.00011 0.00011 1.91867 A9 1.93913 -0.00008 0.00000 -0.00022 -0.00022 1.93891 A10 1.90222 0.00001 0.00000 0.00004 0.00004 1.90226 A11 1.89040 -0.00005 0.00000 -0.00014 -0.00014 1.89026 A12 1.90232 0.00003 0.00000 0.00009 0.00009 1.90241 A13 1.91176 0.00001 0.00000 0.00002 0.00002 1.91178 A14 2.10797 0.00054 0.00000 0.00151 0.00151 2.10948 A15 2.03239 0.00036 0.00000 0.00101 0.00101 2.03339 A16 2.11960 -0.00022 0.00000 -0.00062 -0.00061 2.11898 A17 2.13120 -0.00014 0.00000 -0.00039 -0.00039 2.13081 A18 2.10654 0.00027 0.00000 0.00076 0.00076 2.10731 A19 2.13577 -0.00019 0.00000 -0.00054 -0.00054 2.13524 A20 2.04063 -0.00008 0.00000 -0.00023 -0.00023 2.04041 A21 2.07536 -0.00041 0.00000 -0.00115 -0.00115 2.07420 A22 2.08385 0.00024 0.00000 0.00068 0.00068 2.08453 A23 2.11935 0.00020 0.00000 0.00055 0.00055 2.11991 A24 2.04751 -0.00157 0.00000 -0.00442 -0.00442 2.04309 A25 2.14464 0.00034 0.00000 0.00095 0.00094 2.14558 A26 2.09103 0.00124 0.00000 0.00347 0.00347 2.09450 A27 2.15083 0.00021 0.00000 0.00060 0.00060 2.15143 A28 2.09174 -0.00009 0.00000 -0.00024 -0.00024 2.09150 A29 2.04052 -0.00013 0.00000 -0.00035 -0.00035 2.04016 A30 2.06201 -0.00000 0.00000 -0.00000 -0.00000 2.06201 A31 2.12154 0.00010 0.00000 0.00028 0.00028 2.12181 A32 2.08495 -0.00004 0.00000 -0.00010 -0.00010 2.08485 A33 2.07294 0.00011 0.00000 0.00030 0.00029 2.07323 A34 2.08827 0.00003 0.00000 0.00008 0.00008 2.08836 A35 2.11074 -0.00001 0.00000 -0.00002 -0.00002 2.11072 A36 2.08408 -0.00002 0.00000 -0.00005 -0.00005 2.08402 A37 2.11084 0.00004 0.00000 0.00011 0.00011 2.11095 A38 2.06438 -0.00003 0.00000 -0.00008 -0.00008 2.06430 A39 2.10784 -0.00001 0.00000 -0.00002 -0.00002 2.10781 A40 2.08314 0.00002 0.00000 0.00005 0.00005 2.08319 A41 2.07522 -0.00001 0.00000 -0.00003 -0.00003 2.07519 A42 2.12476 -0.00001 0.00000 -0.00002 -0.00002 2.12474 A43 2.09831 0.00002 0.00000 0.00005 0.00005 2.09836 A44 2.05126 -0.00004 0.00000 -0.00010 -0.00010 2.05116 A45 2.13362 0.00001 0.00000 0.00004 0.00004 2.13366 A46 2.10390 0.00000 0.00000 0.00000 0.00000 2.10390 A47 2.08751 0.00001 0.00000 0.00002 0.00002 2.08753 A48 2.09166 -0.00000 0.00000 -0.00001 -0.00001 2.09165 A49 2.08889 -0.00000 0.00000 -0.00000 -0.00000 2.08888 A50 2.08102 0.00002 0.00000 0.00006 0.00006 2.08107 A51 2.11321 -0.00002 0.00000 -0.00005 -0.00005 2.11316 A52 2.06235 0.00004 0.00000 0.00011 0.00011 2.06245 A53 1.92537 -0.00003 0.00000 -0.00010 -0.00010 1.92527 A54 1.92080 -0.00007 0.00000 -0.00021 -0.00021 1.92059 A55 1.87443 0.00003 0.00000 0.00008 0.00008 1.87451 A56 1.93907 -0.00007 0.00000 -0.00018 -0.00018 1.93889 A57 1.91810 0.00008 0.00000 0.00023 0.00023 1.91833 A58 1.88451 0.00007 0.00000 0.00019 0.00019 1.88471 A59 1.99490 0.00002 0.00000 0.00005 0.00005 1.99495 A60 1.89674 0.00004 0.00000 0.00010 0.00010 1.89684 A61 1.91282 -0.00006 0.00000 -0.00016 -0.00016 1.91266 A62 1.89815 0.00002 0.00000 0.00007 0.00007 1.89822 A63 1.89302 0.00001 0.00000 0.00004 0.00004 1.89305 A64 1.86377 -0.00003 0.00000 -0.00010 -0.00010 1.86368 A65 1.95210 0.00005 0.00000 0.00013 0.00013 1.95223 A66 1.94904 0.00005 0.00000 0.00015 0.00015 1.94920 A67 1.87947 0.00009 0.00000 0.00026 0.00026 1.87973 D1 1.03887 0.00002 0.00000 0.00006 0.00006 1.03893 D2 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-0.00019 -0.00019 -3.09789 D21 -0.00653 0.00006 0.00000 0.00018 0.00018 -0.00635 D22 -3.13297 -0.00016 0.00000 -0.00046 -0.00046 -3.13343 D23 0.00092 0.00007 0.00000 0.00020 0.00020 0.00112 D24 -3.11660 0.00006 0.00000 0.00017 0.00017 -3.11643 D25 3.14004 0.00016 0.00000 0.00044 0.00044 3.14048 D26 0.02252 0.00015 0.00000 0.00041 0.00041 0.02294 D27 -0.01984 -0.00008 0.00000 -0.00021 -0.00021 -0.02005 D28 3.10702 0.00014 0.00000 0.00040 0.00040 3.10742 D29 3.12424 -0.00016 0.00000 -0.00046 -0.00046 3.12378 D30 -0.03209 0.00006 0.00000 0.00016 0.00016 -0.03193 D31 -3.13320 -0.00021 0.00000 -0.00058 -0.00058 -3.13378 D32 0.00578 -0.00011 0.00000 -0.00032 -0.00032 0.00546 D33 3.08077 0.00026 0.00000 0.00072 0.00072 3.08149 D34 0.04297 -0.00007 0.00000 -0.00021 -0.00021 0.04276 D35 -0.08362 0.00026 0.00000 0.00074 0.00074 -0.08289 D36 -3.12142 -0.00007 0.00000 -0.00019 -0.00019 -3.12161 D37 -3.10507 -0.00015 0.00000 -0.00043 -0.00043 -3.10550 D38 0.04142 -0.00020 0.00000 -0.00058 -0.00058 0.04085 D39 -0.06777 0.00014 0.00000 0.00040 0.00040 -0.06737 D40 3.07873 0.00009 0.00000 0.00025 0.00025 3.07897 D41 -0.14705 0.00045 0.00000 0.00127 0.00127 -0.14578 D42 -3.10425 0.00007 0.00000 0.00019 0.00019 -3.10406 D43 3.00875 0.00024 0.00000 0.00067 0.00067 3.00942 D44 0.05155 -0.00014 0.00000 -0.00041 -0.00041 0.05114 D45 -0.04614 0.00030 0.00000 0.00083 0.00083 -0.04530 D46 3.10982 0.00009 0.00000 0.00026 0.00026 3.11008 D47 -3.00096 -0.00009 0.00000 -0.00027 -0.00027 -3.00123 D48 0.15500 -0.00030 0.00000 -0.00084 -0.00084 0.15416 D49 0.00132 0.00027 0.00000 0.00076 0.00076 0.00208 D50 3.12597 0.00064 0.00000 0.00181 0.00181 3.12778 D51 0.01780 -0.00036 0.00000 -0.00102 -0.00102 0.01679 D52 -3.10642 -0.00074 0.00000 -0.00209 -0.00209 -3.10852 D53 -3.13793 -0.00016 0.00000 -0.00045 -0.00045 -3.13839 D54 0.02102 -0.00054 0.00000 -0.00153 -0.00153 0.01949 D55 3.11841 0.00081 0.00000 0.00229 0.00229 3.12070 D56 -0.02544 -0.00004 0.00000 -0.00012 -0.00012 -0.02557 D57 -0.00885 0.00061 0.00000 0.00172 0.00172 -0.00713 D58 3.13048 -0.00025 0.00000 -0.00070 -0.00070 3.12979 D59 -3.14001 -0.00031 0.00000 -0.00087 -0.00087 -3.14087 D60 0.01339 -0.00028 0.00000 -0.00078 -0.00078 0.01260 D61 -0.01533 0.00007 0.00000 0.00018 0.00018 -0.01514 D62 3.13807 0.00009 0.00000 0.00027 0.00027 3.13833 D63 -0.00257 0.00035 0.00000 0.00098 0.00098 -0.00159 D64 -3.12802 -0.00002 0.00000 -0.00006 -0.00006 -3.12808 D65 3.12687 0.00032 0.00000 0.00090 0.00090 3.12777 D66 0.00142 -0.00005 0.00000 -0.00014 -0.00014 0.00128 D67 -0.00871 -0.00021 0.00000 -0.00058 -0.00058 -0.00928 D68 3.12066 -0.00031 0.00000 -0.00087 -0.00087 3.11979 D69 3.13525 0.00070 0.00000 0.00196 0.00196 3.13721 D70 -0.01857 0.00059 0.00000 0.00166 0.00166 -0.01691 D71 1.82328 0.00116 0.00000 0.00326 0.00326 1.82654 D72 -1.32062 0.00028 0.00000 0.00080 0.00080 -1.31983 D73 0.01452 -0.00028 0.00000 -0.00079 -0.00079 0.01373 D74 -3.11462 -0.00017 0.00000 -0.00049 -0.00049 -3.11511 D75 3.13993 0.00009 0.00000 0.00025 0.00025 3.14018 D76 0.01080 0.00020 0.00000 0.00055 0.00055 0.01135 D77 2.03431 0.00013 0.00000 0.00036 0.00036 2.03467 D78 -0.11145 0.00029 0.00000 0.00080 0.00080 -0.11064 D79 -2.15870 0.00023 0.00000 0.00064 0.00064 -2.15807 D80 3.03653 0.00019 0.00000 0.00053 0.00053 3.03706 D81 0.91300 0.00012 0.00000 0.00035 0.00035 0.91335 D82 -1.11778 0.00018 0.00000 0.00049 0.00049 -1.11728 D83 -1.11161 0.00003 0.00000 0.00008 0.00008 -1.11153 D84 3.04805 -0.00004 0.00000 -0.00011 -0.00011 3.04794 D85 1.01727 0.00001 0.00000 0.00003 0.00003 1.01731 D86 0.97295 0.00012 0.00000 0.00035 0.00035 0.97330 D87 -1.15057 0.00006 0.00000 0.00016 0.00016 -1.15041 D88 3.10183 0.00011 0.00000 0.00031 0.00031 3.10214 D89 1.03331 0.00007 0.00000 0.00021 0.00021 1.03352 D90 -1.07444 -0.00012 0.00000 -0.00032 -0.00032 -1.07476 D91 -3.12713 0.00015 0.00000 0.00042 0.00042 -3.12671 D92 1.04831 -0.00004 0.00000 -0.00011 -0.00011 1.04819 D93 -1.10638 0.00013 0.00000 0.00036 0.00036 -1.10603 D94 3.06905 -0.00006 0.00000 -0.00017 -0.00017 3.06888 Item Value Threshold Converged? Maximum Force 0.017781 0.000450 NO RMS Force 0.001318 0.000300 NO Maximum Displacement 0.057920 0.001800 NO RMS Displacement 0.005684 0.001200 NO Predicted change in Energy=-8.316292D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 7.046252 -5.472796 2.395870 2 6 0 6.904819 -6.013029 3.805774 3 8 0 6.880849 -6.536511 1.512636 4 7 0 5.483359 -2.140803 1.878556 5 6 0 3.811393 -3.857509 1.743501 6 6 0 4.746732 -4.781100 1.941834 7 7 0 6.058103 -4.425147 2.102947 8 6 0 6.454926 -3.081140 2.115861 9 1 0 8.005503 -5.001569 2.273519 10 1 0 7.656578 -6.773551 3.978276 11 1 0 7.041596 -5.212973 4.523269 12 1 0 5.927840 -6.459390 3.956558 13 1 0 7.146638 -6.270109 0.641931 14 6 0 4.257427 -2.487739 1.708379 15 8 0 7.618199 -2.792031 2.326088 16 7 0 3.322269 -1.548328 1.467376 17 1 0 4.522711 -5.828321 1.962163 18 8 0 2.495577 -4.198337 1.579373 19 1 0 3.584895 -0.591455 1.552156 20 6 0 1.972779 -1.880071 1.320885 21 6 0 1.583959 -3.210206 1.370476 22 6 0 0.263336 -3.566776 1.189865 23 6 0 1.016058 -0.898344 1.109957 24 6 0 -0.683260 -2.579124 0.974692 25 1 0 -0.003879 -4.605712 1.231303 26 6 0 -0.313618 -1.245549 0.942106 27 8 0 1.437502 0.394058 1.082308 28 1 0 -1.714496 -2.851330 0.846030 29 1 0 -1.043921 -0.471292 0.799973 30 6 0 1.525654 1.044094 -0.178215 31 6 0 0.552498 2.216351 -0.238357 32 1 0 1.332749 0.335498 -0.976052 33 1 0 2.543688 1.402965 -0.287749 34 7 0 0.666621 3.025661 -1.435646 35 1 0 0.716565 2.848368 0.626449 36 1 0 -0.465012 1.848080 -0.168463 37 1 0 0.508938 2.487742 -2.265733 38 1 0 1.572173 3.446424 -1.512896 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.516471 0.000000 3 O 1.392461 2.352252 0.000000 4 N 3.716507 4.552895 4.626999 0.000000 5 C 3.674106 4.297502 4.080675 2.400165 0.000000 6 C 2.443847 3.106327 2.796450 2.741860 1.329366 7 N 1.469629 2.477482 2.341630 2.366202 2.345021 8 C 2.479535 3.413823 3.533395 1.372767 2.780228 9 H 1.075726 2.140646 2.049350 3.834213 4.379538 10 H 2.137398 1.083186 2.595635 5.531190 5.318174 11 H 2.143212 1.083327 3.292644 4.342907 4.471980 12 H 2.158695 1.084649 2.624296 4.813092 4.018303 13 H 1.929270 3.183468 0.948546 4.620271 4.261215 14 C 4.142554 4.882154 4.828375 1.285393 1.440989 15 O 2.741988 3.615690 3.902117 2.276383 3.995801 16 N 5.489226 6.183553 6.127602 2.278246 2.376511 17 H 2.585103 3.017857 2.502883 3.811512 2.106629 18 O 4.795786 5.262261 4.970123 3.640028 1.369114 19 H 6.043206 6.744936 6.797688 2.472081 3.279485 20 C 6.308993 6.897901 6.768187 3.564149 2.733014 21 C 6.000616 6.488301 6.256321 4.075180 2.349385 22 C 7.148098 7.545623 7.260508 5.454937 3.602741 23 C 7.677397 8.252572 8.145357 4.700131 4.119700 24 C 8.374870 8.796913 8.553715 6.247903 4.735741 25 H 7.198083 7.505901 7.155879 6.050165 3.921537 26 C 8.611082 9.112371 8.948750 5.939980 4.947755 27 O 8.222135 8.852095 8.823150 4.840299 4.914097 28 H 9.274955 9.646192 9.375760 7.306167 5.687996 29 H 9.644316 10.145352 10.004836 6.823195 5.994229 30 C 8.920357 9.726797 9.434122 5.480630 5.739626 31 C 10.403411 11.154805 10.941964 6.912272 7.172163 32 H 8.817611 9.706577 9.176028 5.613236 5.578616 33 H 8.645865 9.527506 9.224296 5.088500 5.779762 34 N 11.296193 12.169040 11.778969 7.802387 8.208203 35 H 10.603657 11.266186 11.263199 7.012982 7.469574 36 H 10.797690 11.485034 11.273381 7.448798 7.382207 37 H 11.306511 12.248821 11.675378 7.958858 8.200145 38 H 11.171235 12.091593 11.704481 7.616852 8.304557 6 7 8 9 10 6 C 0.000000 7 N 1.368341 0.000000 8 C 2.416212 1.401425 0.000000 9 H 3.283019 2.038068 2.473296 0.000000 10 H 4.072366 3.403965 4.306560 2.483519 0.000000 11 H 3.480909 2.728715 3.268717 2.456662 1.763696 12 H 2.875898 2.755175 3.883113 3.045415 1.757187 13 H 3.109090 2.592944 3.580566 2.238061 3.412431 14 C 2.356571 2.674261 2.312394 4.548274 5.922402 15 O 3.514167 2.269528 1.216956 2.243842 4.310882 16 N 3.564410 4.020551 3.547335 5.874301 7.238357 17 H 1.071107 2.084741 3.362154 3.593091 3.844385 18 O 2.353442 3.607932 4.148783 5.611266 6.246791 19 H 4.365185 4.595360 3.841012 6.285797 7.789928 20 C 4.061571 4.876363 4.707887 6.858938 7.956975 21 C 3.577330 4.693673 4.929359 6.727607 7.508312 22 C 4.705409 5.928731 6.279259 7.948212 8.527524 23 C 5.448462 6.232703 5.946236 8.187959 9.318895 24 C 5.938760 7.080025 7.246240 9.113166 9.806510 25 H 4.806653 6.126989 6.694992 8.086601 8.421876 26 C 6.253536 7.215001 7.110575 9.224322 10.163718 27 O 6.202584 6.753992 6.190297 8.583147 9.921600 28 H 6.831710 8.029324 8.270715 10.056820 10.630701 29 H 7.308211 8.232221 8.048327 10.226770 11.203516 30 C 6.985902 7.460523 6.824812 9.195079 10.769411 31 C 8.444474 8.938842 8.273113 10.674979 12.209270 32 H 6.808004 7.380580 6.889850 9.141643 10.727291 33 H 6.933045 7.213421 6.417345 8.798271 10.544953 34 N 9.433991 9.854150 9.132945 11.491454 13.198281 35 H 8.728187 9.144184 8.384878 10.838033 12.328010 36 H 8.692620 9.330794 8.797777 11.163807 12.549430 37 H 9.407368 9.882644 9.250167 11.527926 13.260768 38 H 9.471280 9.754975 8.922906 11.273565 13.100414 11 12 13 14 15 11 H 0.000000 12 H 1.764984 0.000000 13 H 4.024096 3.536672 0.000000 14 C 4.806465 4.859898 4.877619 0.000000 15 O 3.319795 4.354914 3.893042 3.430589 0.000000 16 N 6.049917 6.091269 6.132077 1.347255 4.554030 17 H 3.644544 2.519970 2.970384 3.360695 4.351269 18 O 5.510200 4.748032 5.177201 2.459045 5.364377 19 H 6.491127 6.760415 6.764734 2.018068 4.659296 20 C 6.859767 6.599958 6.819254 2.395627 5.806278 21 C 6.613394 6.009519 6.390397 2.789905 6.123733 22 C 7.730870 6.936023 7.415394 4.169645 7.482328 23 C 8.159279 7.946947 8.164491 3.659338 6.975190 24 C 8.899605 8.225244 8.662644 4.995702 8.413431 25 H 7.800290 6.785899 7.365288 4.782482 7.911009 26 C 9.091994 8.673342 8.999540 4.798402 8.198824 27 O 8.642041 8.682983 8.786312 4.080281 7.063934 28 H 9.786143 9.005486 9.499968 6.044808 9.449512 29 H 10.085735 9.717345 10.036757 5.744175 9.096547 30 C 9.574991 9.632127 9.260975 4.847232 7.622761 31 C 10.953371 11.034496 10.783208 6.296407 9.032408 32 H 9.675691 9.571626 8.947246 4.871404 7.758379 33 H 9.335294 9.554228 8.995972 4.696702 7.083840 34 N 12.001003 12.112906 11.520342 7.292212 9.814306 35 H 10.962501 11.175033 11.157629 6.494791 9.073886 36 H 11.323426 11.264920 11.157909 6.680066 9.648404 37 H 12.168286 12.170973 11.367213 7.389191 9.975089 38 H 11.888442 12.124848 11.407408 7.266464 9.497923 16 17 18 19 20 16 N 0.000000 17 H 4.472607 0.000000 18 O 2.778220 2.629192 0.000000 19 H 0.995875 5.335951 3.767884 0.000000 20 C 1.397368 4.743635 2.390500 2.076761 0.000000 21 C 2.406855 3.980060 1.360546 3.300698 1.386687 22 C 3.675352 4.883984 2.352335 4.473985 2.405064 23 C 2.422568 6.109626 3.646817 2.624622 1.386936 24 C 4.165278 6.215667 3.618355 4.743568 2.768225 25 H 4.524001 4.745413 2.556244 5.394117 3.368133 26 C 3.686090 6.740356 4.125123 3.999800 2.402853 27 O 2.733768 7.000761 4.738848 2.409002 2.348425 28 H 5.239550 7.000784 4.480729 5.804239 3.842502 29 H 4.546322 7.812543 5.198689 4.691071 3.369938 30 C 3.557590 7.797028 5.613639 3.147964 3.316318 31 C 4.975336 9.236970 6.944632 4.503903 4.607505 32 H 3.671149 7.536686 5.332732 3.510447 3.254890 33 H 3.520907 7.827524 5.904494 2.906385 3.700266 34 N 6.033356 10.237555 8.038754 5.525107 5.776740 35 H 5.179554 9.568479 7.330006 4.573470 4.941502 36 H 5.343693 9.399153 6.955513 5.031262 4.696817 37 H 6.175824 10.155904 7.964623 5.789580 5.838189 38 H 6.073913 10.334535 8.298022 5.454362 6.046681 21 22 23 24 25 21 C 0.000000 22 C 1.379785 0.000000 23 C 2.394804 2.773717 0.000000 24 C 2.386461 1.384847 2.393950 0.000000 25 H 2.118498 1.073549 3.847021 2.152781 0.000000 26 C 2.764811 2.404653 1.384472 1.384240 3.386779 27 O 3.618730 4.132607 1.359663 3.653631 5.205523 28 H 3.359113 2.131175 3.367452 1.074289 2.480424 29 H 3.838343 3.382745 2.126494 2.145590 4.284993 30 C 4.527793 4.972445 2.385821 4.397295 6.020508 31 C 5.753240 5.963890 3.425517 5.098545 7.000714 32 H 4.259263 4.589399 2.444197 4.045333 5.574455 33 H 4.995212 5.664069 3.095684 5.278635 6.700882 34 N 6.899411 7.107473 4.690418 6.248642 8.111722 35 H 6.165409 6.455767 3.789634 5.615910 7.513201 36 H 5.670350 5.629939 3.372058 4.577616 6.619926 37 H 6.844289 6.975576 4.808122 6.131461 7.925234 38 H 7.254289 7.629086 5.105452 6.897993 8.651674 26 27 28 29 30 26 C 0.000000 27 O 2.402995 0.000000 28 H 2.133125 4.530282 0.000000 29 H 1.073787 2.643104 2.473130 0.000000 30 C 3.143327 1.420999 5.169330 3.139420 0.000000 31 C 3.758776 2.418293 5.656548 3.293950 1.524741 32 H 2.981537 2.061856 4.770907 3.074693 1.084373 33 H 4.085507 2.029433 6.125080 4.191290 1.084979 34 N 4.985760 3.722860 6.739049 4.489168 2.499136 35 H 4.233328 2.598306 6.200389 3.761590 2.134833 36 H 3.290413 2.701512 4.967379 2.579242 2.146914 37 H 4.990419 4.056491 6.567527 4.534953 2.734147 38 H 5.621197 4.008761 7.485214 5.248029 2.748587 31 32 33 34 35 31 C 0.000000 32 H 2.165777 0.000000 33 H 2.151481 1.754885 0.000000 34 N 1.449658 2.809258 2.733896 0.000000 35 H 1.083630 3.043387 2.502663 2.070306 0.000000 36 H 1.084359 2.484360 3.043785 2.067134 1.740283 37 H 2.045923 2.640851 3.037988 1.001631 2.921964 38 H 2.043837 3.165973 2.573043 1.001516 2.380449 36 37 38 36 H 0.000000 37 H 2.399225 0.000000 38 H 2.917589 1.617499 0.000000 Stoichiometry C14H16N4O4 Framework group C1[X(C14H16N4O4)] Deg. of freedom 108 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.869334 -0.386141 0.271919 2 6 0 5.517833 0.254100 -0.940197 3 8 0 5.221257 0.364524 1.390669 4 7 0 1.423537 -1.641602 -0.330350 5 6 0 1.371064 0.721482 0.086636 6 6 0 2.689438 0.718496 0.257210 7 7 0 3.405741 -0.442570 0.151422 8 6 0 2.788876 -1.654205 -0.188298 9 1 0 5.186938 -1.409644 0.365493 10 1 0 6.593170 0.265844 -0.810567 11 1 0 5.276301 -0.313064 -1.831030 12 1 0 5.179163 1.276342 -1.069767 13 1 0 4.989298 -0.111339 2.177746 14 6 0 0.757985 -0.548662 -0.208864 15 8 0 3.460494 -2.657797 -0.339015 16 7 0 -0.582505 -0.561768 -0.343066 17 1 0 3.237478 1.605511 0.502416 18 8 0 0.640774 1.874884 0.190622 19 1 0 -1.014754 -1.401366 -0.659298 20 6 0 -1.337362 0.611384 -0.262187 21 6 0 -0.707053 1.815052 0.014931 22 6 0 -1.434706 2.980843 0.138467 23 6 0 -2.712754 0.587855 -0.439205 24 6 0 -2.808190 2.945505 -0.035008 25 1 0 -0.916349 3.895346 0.356409 26 6 0 -3.449425 1.755102 -0.331449 27 8 0 -3.289281 -0.610332 -0.723187 28 1 0 -3.377151 3.852976 0.047926 29 1 0 -4.510710 1.722138 -0.491469 30 6 0 -4.006931 -1.271149 0.310030 31 6 0 -5.479332 -1.397217 -0.065440 32 1 0 -3.887292 -0.736792 1.245986 33 1 0 -3.570185 -2.257190 0.429008 34 7 0 -6.267765 -2.179391 0.866271 35 1 0 -5.549577 -1.850159 -1.047358 36 1 0 -5.920320 -0.409693 -0.143924 37 1 0 -6.246274 -1.792078 1.789738 38 1 0 -5.941404 -3.124431 0.924757 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6049165 0.1329547 0.1135501 Standard basis: 6-31G(d) (6D, 7F) There are 362 symmetry adapted cartesian basis functions of A symmetry. There are 362 symmetry adapted basis functions of A symmetry. 362 basis functions, 680 primitive gaussians, 362 cartesian basis functions 80 alpha electrons 80 beta electrons nuclear repulsion energy 1790.8352555926 Hartrees. NAtoms= 38 NActive= 38 NUniq= 38 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 362 RedAO= T EigKep= 2.96D-04 NBF= 362 NBsUse= 362 1.00D-06 EigRej= -1.00D+00 NBFU= 362 Initial guess from the checkpoint file: "gau.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 0.000535 0.000052 -0.000114 Ang= 0.06 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1056.70355142 A.U. after 12 cycles NFock= 12 Conv=0.50D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000833429 -0.000340782 -0.000342393 2 6 0.000207162 0.000438663 0.000219729 3 8 -0.000686063 0.000109547 0.000244395 4 7 0.005171411 -0.001995927 0.001571887 5 6 -0.000047401 0.000264827 0.000123545 6 6 0.000004866 0.000470106 -0.000861642 7 7 0.002338873 0.004637136 0.001932220 8 6 0.020977344 0.005407503 0.003782252 9 1 -0.000006727 0.000067823 -0.000479744 10 1 -0.000012403 0.000026309 -0.000034675 11 1 -0.000103013 0.000017652 -0.000045563 12 1 0.000041911 -0.000176879 -0.000060074 13 1 0.000235228 -0.000060681 -0.000022542 14 6 -0.000839691 -0.000848996 -0.001231446 15 8 -0.029011659 -0.007932141 -0.005223373 16 7 0.000084112 -0.000139969 0.002326441 17 1 0.000114056 0.000050919 -0.000000368 18 8 0.000649017 -0.000136669 -0.000432128 19 1 0.000142866 0.000092499 -0.000628516 20 6 -0.000171381 -0.000073665 0.000139731 21 6 -0.000069612 0.000166497 -0.000662081 22 6 -0.000046898 0.000030481 0.000626960 23 6 0.000381013 -0.000084348 -0.002599754 24 6 -0.000183969 0.000090660 0.001230054 25 1 0.000036584 -0.000017698 -0.000235758 26 6 -0.000003007 0.000013139 0.000205667 27 8 0.000196285 -0.000372482 0.000706685 28 1 0.000033060 -0.000009212 -0.000177609 29 1 0.000018753 -0.000021710 -0.000138152 30 6 -0.000164189 0.000366419 -0.000095347 31 6 0.000060409 0.000157393 -0.000016661 32 1 -0.000175900 0.000032676 0.000011567 33 1 0.000035919 -0.000099561 0.000113334 34 7 0.000240937 -0.000325277 -0.000152901 35 1 -0.000023661 0.000049602 -0.000033322 36 1 0.000017755 -0.000029479 0.000149839 37 1 -0.000217374 0.000054013 0.000015845 38 1 -0.000058045 0.000121614 0.000073899 ------------------------------------------------------------------- Cartesian Forces: Max 0.029011659 RMS 0.003630691 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.030518611 RMS 0.002245803 Search for a local minimum. Step number 59 out of a maximum of 211 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 24 25 26 27 28 29 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 31 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 -1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 -1 0 1 1 1 1 0 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00508700 RMS(Int)= 0.00000451 Iteration 2 RMS(Cart)= 0.00000871 RMS(Int)= 0.00000056 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000056 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86572 -0.00005 0.00000 -0.00008 -0.00008 2.86564 R2 2.63137 -0.00012 0.00000 -0.00020 -0.00020 2.63117 R3 2.77720 0.00018 0.00000 0.00030 0.00030 2.77749 R4 2.03283 0.00008 0.00000 0.00013 0.00013 2.03296 R5 2.04692 -0.00003 0.00000 -0.00005 -0.00005 2.04687 R6 2.04719 -0.00003 0.00000 -0.00005 -0.00005 2.04714 R7 2.04969 0.00003 0.00000 0.00004 0.00004 2.04973 R8 1.79249 0.00007 0.00000 0.00011 0.00011 1.79261 R9 2.59415 -0.00515 0.00000 -0.00843 -0.00843 2.58572 R10 2.42904 0.00057 0.00000 0.00093 0.00093 2.42997 R11 2.51214 -0.00046 0.00000 -0.00075 -0.00075 2.51139 R12 2.72308 -0.00070 0.00000 -0.00115 -0.00115 2.72192 R13 2.58725 -0.00046 0.00000 -0.00075 -0.00075 2.58650 R14 2.58579 -0.00034 0.00000 -0.00056 -0.00056 2.58523 R15 2.02410 -0.00007 0.00000 -0.00012 -0.00012 2.02398 R16 2.64831 -0.00561 0.00000 -0.00919 -0.00918 2.63913 R17 2.29971 -0.03052 0.00000 -0.05000 -0.05000 2.24971 R18 2.54594 -0.00046 0.00000 -0.00076 -0.00076 2.54518 R19 1.88193 0.00007 0.00000 0.00012 0.00012 1.88205 R20 2.64064 0.00008 0.00000 0.00013 0.00013 2.64077 R21 2.57106 0.00023 0.00000 0.00037 0.00037 2.57143 R22 2.62046 -0.00004 0.00000 -0.00007 -0.00007 2.62039 R23 2.62093 -0.00006 0.00000 -0.00009 -0.00009 2.62084 R24 2.60742 -0.00006 0.00000 -0.00010 -0.00010 2.60731 R25 2.61698 0.00001 0.00000 0.00002 0.00002 2.61700 R26 2.02871 -0.00000 0.00000 -0.00000 -0.00000 2.02871 R27 2.61627 -0.00001 0.00000 -0.00002 -0.00002 2.61625 R28 2.56939 -0.00009 0.00000 -0.00014 -0.00014 2.56925 R29 2.61583 0.00002 0.00000 0.00003 0.00003 2.61586 R30 2.03011 -0.00001 0.00000 -0.00001 -0.00001 2.03010 R31 2.02916 -0.00001 0.00000 -0.00002 -0.00002 2.02915 R32 2.68530 0.00007 0.00000 0.00012 0.00012 2.68542 R33 2.88134 0.00001 0.00000 0.00001 0.00001 2.88136 R34 2.04917 0.00000 0.00000 0.00000 0.00000 2.04917 R35 2.05031 -0.00001 0.00000 -0.00002 -0.00002 2.05030 R36 2.73946 -0.00003 0.00000 -0.00006 -0.00006 2.73940 R37 2.04776 -0.00000 0.00000 -0.00000 -0.00000 2.04776 R38 2.04914 0.00000 0.00000 0.00000 0.00000 2.04915 R39 1.89281 -0.00001 0.00000 -0.00001 -0.00001 1.89279 R40 1.89259 -0.00001 0.00000 -0.00001 -0.00001 1.89258 A1 1.88232 0.00007 0.00000 0.00011 0.00011 1.88243 A2 1.95687 -0.00006 0.00000 -0.00010 -0.00010 1.95677 A3 1.92300 0.00007 0.00000 0.00011 0.00011 1.92311 A4 1.91587 -0.00007 0.00000 -0.00011 -0.00011 1.91576 A5 1.94810 0.00006 0.00000 0.00009 0.00009 1.94819 A6 1.83862 -0.00006 0.00000 -0.00010 -0.00010 1.83852 A7 1.91077 -0.00005 0.00000 -0.00008 -0.00008 1.91068 A8 1.91867 -0.00001 0.00000 -0.00002 -0.00002 1.91865 A9 1.93891 -0.00001 0.00000 -0.00001 -0.00001 1.93890 A10 1.90226 0.00006 0.00000 0.00010 0.00010 1.90236 A11 1.89026 -0.00003 0.00000 -0.00005 -0.00005 1.89020 A12 1.90241 0.00004 0.00000 0.00007 0.00007 1.90248 A13 1.91178 0.00002 0.00000 0.00003 0.00003 1.91181 A14 2.10948 -0.00093 0.00000 -0.00153 -0.00153 2.10795 A15 2.03339 -0.00060 0.00000 -0.00098 -0.00098 2.03241 A16 2.11898 0.00036 0.00000 0.00059 0.00059 2.11957 A17 2.13081 0.00024 0.00000 0.00039 0.00039 2.13120 A18 2.10731 -0.00049 0.00000 -0.00080 -0.00080 2.10650 A19 2.13524 0.00034 0.00000 0.00057 0.00057 2.13580 A20 2.04041 0.00015 0.00000 0.00024 0.00024 2.04065 A21 2.07420 0.00080 0.00000 0.00131 0.00131 2.07551 A22 2.08453 -0.00046 0.00000 -0.00075 -0.00075 2.08378 A23 2.11991 -0.00031 0.00000 -0.00051 -0.00051 2.11940 A24 2.04309 0.00271 0.00000 0.00445 0.00445 2.04755 A25 2.14558 -0.00055 0.00000 -0.00090 -0.00090 2.14468 A26 2.09450 -0.00216 0.00000 -0.00355 -0.00355 2.09095 A27 2.15143 -0.00037 0.00000 -0.00061 -0.00061 2.15082 A28 2.09150 0.00016 0.00000 0.00027 0.00027 2.09178 A29 2.04016 0.00021 0.00000 0.00034 0.00034 2.04051 A30 2.06201 0.00010 0.00000 0.00017 0.00017 2.06217 A31 2.12181 -0.00014 0.00000 -0.00022 -0.00022 2.12159 A32 2.08485 0.00009 0.00000 0.00015 0.00015 2.08500 A33 2.07323 -0.00018 0.00000 -0.00030 -0.00030 2.07293 A34 2.08836 -0.00005 0.00000 -0.00008 -0.00008 2.08827 A35 2.11072 0.00001 0.00000 0.00002 0.00002 2.11074 A36 2.08402 0.00004 0.00000 0.00007 0.00007 2.08409 A37 2.11095 -0.00007 0.00000 -0.00011 -0.00011 2.11084 A38 2.06430 0.00005 0.00000 0.00008 0.00008 2.06439 A39 2.10781 0.00002 0.00000 0.00004 0.00004 2.10785 A40 2.08319 -0.00004 0.00000 -0.00006 -0.00006 2.08313 A41 2.07519 0.00002 0.00000 0.00003 0.00003 2.07522 A42 2.12474 0.00002 0.00000 0.00003 0.00003 2.12478 A43 2.09836 -0.00003 0.00000 -0.00006 -0.00006 2.09830 A44 2.05116 -0.00005 0.00000 -0.00008 -0.00008 2.05108 A45 2.13366 0.00008 0.00000 0.00013 0.00013 2.13378 A46 2.10390 0.00001 0.00000 0.00002 0.00002 2.10392 A47 2.08753 -0.00000 0.00000 -0.00001 -0.00001 2.08753 A48 2.09165 -0.00001 0.00000 -0.00001 -0.00001 2.09164 A49 2.08888 -0.00000 0.00000 -0.00000 -0.00000 2.08888 A50 2.08107 0.00001 0.00000 0.00002 0.00002 2.08109 A51 2.11316 -0.00001 0.00000 -0.00002 -0.00002 2.11314 A52 2.06245 0.00008 0.00000 0.00012 0.00012 2.06258 A53 1.92527 -0.00003 0.00000 -0.00005 -0.00005 1.92522 A54 1.92059 -0.00006 0.00000 -0.00009 -0.00009 1.92050 A55 1.87451 0.00002 0.00000 0.00004 0.00004 1.87455 A56 1.93889 -0.00005 0.00000 -0.00009 -0.00009 1.93880 A57 1.91833 0.00007 0.00000 0.00011 0.00011 1.91844 A58 1.88471 0.00006 0.00000 0.00009 0.00009 1.88480 A59 1.99495 0.00001 0.00000 0.00002 0.00002 1.99497 A60 1.89684 0.00003 0.00000 0.00005 0.00005 1.89689 A61 1.91266 -0.00005 0.00000 -0.00008 -0.00008 1.91259 A62 1.89822 0.00002 0.00000 0.00003 0.00003 1.89825 A63 1.89305 0.00001 0.00000 0.00002 0.00002 1.89307 A64 1.86368 -0.00003 0.00000 -0.00005 -0.00005 1.86363 A65 1.95223 0.00005 0.00000 0.00008 0.00008 1.95231 A66 1.94920 0.00005 0.00000 0.00009 0.00009 1.94928 A67 1.87973 0.00008 0.00000 0.00013 0.00013 1.87987 D1 1.03893 0.00010 0.00000 0.00017 0.00017 1.03909 D2 3.12806 0.00014 0.00000 0.00023 0.00023 3.12829 D3 -1.04793 0.00018 0.00000 0.00029 0.00029 -1.04764 D4 -3.13304 0.00002 0.00000 0.00004 0.00004 -3.13300 D5 -1.04391 0.00006 0.00000 0.00010 0.00010 -1.04381 D6 1.06328 0.00010 0.00000 0.00016 0.00016 1.06345 D7 -1.09130 -0.00005 0.00000 -0.00008 -0.00008 -1.09138 D8 0.99784 -0.00001 0.00000 -0.00002 -0.00002 0.99781 D9 3.10503 0.00003 0.00000 0.00004 0.00004 3.10507 D10 -2.93029 0.00005 0.00000 0.00009 0.00009 -2.93021 D11 1.21625 0.00013 0.00000 0.00021 0.00021 1.21646 D12 -0.81565 0.00021 0.00000 0.00035 0.00035 -0.81530 D13 -1.25212 -0.00053 0.00000 -0.00087 -0.00087 -1.25299 D14 1.78872 -0.00024 0.00000 -0.00039 -0.00039 1.78834 D15 0.83962 -0.00053 0.00000 -0.00087 -0.00087 0.83875 D16 -2.40272 -0.00024 0.00000 -0.00039 -0.00039 -2.40311 D17 2.93934 -0.00054 0.00000 -0.00088 -0.00088 2.93846 D18 -0.30300 -0.00024 0.00000 -0.00040 -0.00040 -0.30340 D19 0.04861 -0.00012 0.00000 -0.00019 -0.00019 0.04842 D20 -3.09789 -0.00014 0.00000 -0.00023 -0.00023 -3.09812 D21 -0.00635 0.00013 0.00000 0.00022 0.00022 -0.00614 D22 -3.13343 -0.00006 0.00000 -0.00009 -0.00009 -3.13352 D23 0.00112 0.00004 0.00000 0.00006 0.00006 0.00117 D24 -3.11643 -0.00000 0.00000 -0.00001 -0.00001 -3.11644 D25 3.14048 0.00016 0.00000 0.00026 0.00026 3.14074 D26 0.02294 0.00012 0.00000 0.00019 0.00019 0.02313 D27 -0.02005 -0.00001 0.00000 -0.00002 -0.00002 -0.02008 D28 3.10742 0.00017 0.00000 0.00028 0.00028 3.10770 D29 3.12378 -0.00014 0.00000 -0.00022 -0.00022 3.12356 D30 -0.03193 0.00005 0.00000 0.00008 0.00008 -0.03185 D31 -3.13378 -0.00024 0.00000 -0.00039 -0.00039 -3.13417 D32 0.00546 -0.00011 0.00000 -0.00019 -0.00019 0.00528 D33 3.08149 0.00015 0.00000 0.00024 0.00024 3.08173 D34 0.04276 -0.00014 0.00000 -0.00024 -0.00024 0.04253 D35 -0.08289 0.00019 0.00000 0.00031 0.00031 -0.08258 D36 -3.12161 -0.00010 0.00000 -0.00017 -0.00017 -3.12178 D37 -3.10550 -0.00026 0.00000 -0.00043 -0.00043 -3.10592 D38 0.04085 -0.00024 0.00000 -0.00040 -0.00040 0.04045 D39 -0.06737 0.00011 0.00000 0.00017 0.00017 -0.06720 D40 3.07897 0.00012 0.00000 0.00020 0.00020 3.07918 D41 -0.14578 0.00042 0.00000 0.00069 0.00069 -0.14510 D42 -3.10406 0.00003 0.00000 0.00006 0.00006 -3.10400 D43 3.00942 0.00024 0.00000 0.00040 0.00040 3.00982 D44 0.05114 -0.00014 0.00000 -0.00023 -0.00023 0.05092 D45 -0.04530 0.00029 0.00000 0.00047 0.00047 -0.04483 D46 3.11008 0.00010 0.00000 0.00016 0.00016 3.11024 D47 -3.00123 -0.00010 0.00000 -0.00016 -0.00016 -3.00140 D48 0.15416 -0.00029 0.00000 -0.00048 -0.00048 0.15367 D49 0.00208 0.00026 0.00000 0.00042 0.00042 0.00250 D50 3.12778 0.00060 0.00000 0.00098 0.00098 3.12876 D51 0.01679 -0.00034 0.00000 -0.00056 -0.00056 0.01623 D52 -3.10852 -0.00069 0.00000 -0.00114 -0.00114 -3.10965 D53 -3.13839 -0.00015 0.00000 -0.00025 -0.00025 -3.13864 D54 0.01949 -0.00050 0.00000 -0.00082 -0.00082 0.01867 D55 3.12070 0.00076 0.00000 0.00124 0.00124 3.12193 D56 -0.02557 -0.00003 0.00000 -0.00005 -0.00005 -0.02562 D57 -0.00713 0.00056 0.00000 0.00092 0.00092 -0.00621 D58 3.12979 -0.00022 0.00000 -0.00037 -0.00037 3.12942 D59 -3.14087 -0.00027 0.00000 -0.00044 -0.00044 -3.14131 D60 0.01260 -0.00025 0.00000 -0.00041 -0.00041 0.01219 D61 -0.01514 0.00007 0.00000 0.00012 0.00012 -0.01503 D62 3.13833 0.00009 0.00000 0.00014 0.00014 3.13848 D63 -0.00159 0.00031 0.00000 0.00050 0.00050 -0.00108 D64 -3.12808 -0.00002 0.00000 -0.00004 -0.00004 -3.12812 D65 3.12777 0.00029 0.00000 0.00048 0.00048 3.12825 D66 0.00128 -0.00004 0.00000 -0.00006 -0.00006 0.00121 D67 -0.00928 -0.00019 0.00000 -0.00031 -0.00031 -0.00960 D68 3.11979 -0.00028 0.00000 -0.00046 -0.00046 3.11933 D69 3.13721 0.00063 0.00000 0.00104 0.00104 3.13825 D70 -0.01691 0.00055 0.00000 0.00089 0.00089 -0.01601 D71 1.82654 0.00113 0.00000 0.00185 0.00185 1.82839 D72 -1.31983 0.00032 0.00000 0.00053 0.00053 -1.31929 D73 0.01373 -0.00025 0.00000 -0.00041 -0.00041 0.01332 D74 -3.11511 -0.00016 0.00000 -0.00026 -0.00026 -3.11537 D75 3.14018 0.00008 0.00000 0.00014 0.00014 3.14032 D76 0.01135 0.00017 0.00000 0.00028 0.00028 0.01163 D77 2.03467 0.00015 0.00000 0.00025 0.00025 2.03492 D78 -0.11064 0.00028 0.00000 0.00046 0.00046 -0.11019 D79 -2.15807 0.00023 0.00000 0.00037 0.00037 -2.15769 D80 3.03706 0.00017 0.00000 0.00028 0.00028 3.03734 D81 0.91335 0.00011 0.00000 0.00018 0.00018 0.91353 D82 -1.11728 0.00016 0.00000 0.00026 0.00026 -1.11703 D83 -1.11153 0.00004 0.00000 0.00006 0.00006 -1.11147 D84 3.04794 -0.00002 0.00000 -0.00003 -0.00003 3.04791 D85 1.01731 0.00002 0.00000 0.00004 0.00004 1.01735 D86 0.97330 0.00012 0.00000 0.00020 0.00020 0.97350 D87 -1.15041 0.00006 0.00000 0.00010 0.00010 -1.15031 D88 3.10214 0.00011 0.00000 0.00017 0.00017 3.10231 D89 1.03352 0.00007 0.00000 0.00012 0.00012 1.03364 D90 -1.07476 -0.00011 0.00000 -0.00017 -0.00017 -1.07493 D91 -3.12671 0.00014 0.00000 0.00023 0.00023 -3.12648 D92 1.04819 -0.00004 0.00000 -0.00007 -0.00007 1.04813 D93 -1.10603 0.00012 0.00000 0.00019 0.00019 -1.10583 D94 3.06888 -0.00006 0.00000 -0.00010 -0.00010 3.06878 Item Value Threshold Converged? Maximum Force 0.030519 0.000450 NO RMS Force 0.002246 0.000300 NO Maximum Displacement 0.056944 0.001800 NO RMS Displacement 0.005088 0.001200 NO Predicted change in Energy=-4.419299D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 7.047439 -5.469879 2.396404 2 6 0 6.907822 -6.009210 3.806790 3 8 0 6.884064 -6.534533 1.514095 4 7 0 5.483850 -2.144768 1.878734 5 6 0 3.810581 -3.859413 1.742744 6 6 0 4.745975 -4.782273 1.941558 7 7 0 6.056554 -4.424715 2.103064 8 6 0 6.449676 -3.084679 2.115387 9 1 0 8.005518 -4.996342 2.273195 10 1 0 7.661469 -6.767754 3.979584 11 1 0 7.042891 -5.208204 4.523508 12 1 0 5.931988 -6.457890 3.958274 13 1 0 7.148983 -6.268216 0.643034 14 6 0 4.257153 -2.490455 1.707801 15 8 0 7.588065 -2.803883 2.321562 16 7 0 3.323143 -1.550492 1.466750 17 1 0 4.523015 -5.829651 1.962083 18 8 0 2.495139 -4.199962 1.578330 19 1 0 3.586528 -0.593743 1.551322 20 6 0 1.973443 -1.881401 1.319668 21 6 0 1.583850 -3.211269 1.369379 22 6 0 0.262964 -3.567052 1.189556 23 6 0 1.017434 -0.899113 1.108440 24 6 0 -0.683123 -2.578782 0.974911 25 1 0 -0.004873 -4.605818 1.231200 26 6 0 -0.312566 -1.245466 0.941486 27 8 0 1.439736 0.392938 1.081153 28 1 0 -1.714596 -2.850328 0.846820 29 1 0 -1.042433 -0.470779 0.799522 30 6 0 1.526764 1.043976 -0.179003 31 6 0 0.554602 2.217186 -0.236751 32 1 0 1.331870 0.336202 -0.977087 33 1 0 2.544999 1.401880 -0.289733 34 7 0 0.667512 3.027222 -1.433629 35 1 0 0.720556 2.848430 0.628258 36 1 0 -0.463110 1.849734 -0.165478 37 1 0 0.507877 2.490132 -2.263871 38 1 0 1.573242 3.447369 -1.512059 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.516430 0.000000 3 O 1.392353 2.352228 0.000000 4 N 3.710681 4.547418 4.622077 0.000000 5 C 3.673979 4.298234 4.081035 2.399652 0.000000 6 C 2.444672 3.107740 2.797243 2.739495 1.328969 7 N 1.469785 2.477491 2.341578 2.361455 2.343884 8 C 2.474969 3.409344 3.528702 1.368304 2.775590 9 H 1.075794 2.140736 2.049371 3.826994 4.378525 10 H 2.137282 1.083158 2.595647 5.525178 5.318951 11 H 2.143144 1.083300 3.292558 4.337058 4.472104 12 H 2.158666 1.084672 2.624183 4.809193 4.020078 13 H 1.929238 3.183488 0.948607 4.615457 4.261058 14 C 4.139667 4.879902 4.826257 1.285886 1.440380 15 O 2.721289 3.597604 3.881413 2.249055 3.964664 16 N 5.486003 6.181090 6.125607 2.278497 2.375897 17 H 2.586656 3.020346 2.504417 3.809004 2.106539 18 O 4.796391 5.264140 4.971620 3.639568 1.368719 19 H 6.038938 6.741321 6.794712 2.472389 3.278939 20 C 6.307295 6.897295 6.767839 3.564390 2.732508 21 C 6.000575 6.489539 6.257579 4.075152 2.349004 22 C 7.148869 7.547727 7.262936 5.454861 3.602371 23 C 7.675396 8.251717 8.144928 4.700412 4.119149 24 C 8.375003 8.798285 8.555759 6.247945 4.735289 25 H 7.199958 7.509229 7.159429 6.049971 3.921286 26 C 8.610001 9.112476 8.949502 5.940170 4.947229 27 O 8.218810 8.849664 8.821451 4.840552 4.913359 28 H 9.275587 9.648111 9.378464 7.306182 5.687576 29 H 9.642979 10.145167 10.005452 6.823438 5.993684 30 C 8.918569 9.725727 9.434037 5.482782 5.740397 31 C 10.401029 11.152902 10.941670 6.913712 7.172507 32 H 8.818091 9.707779 9.178226 5.616926 5.580741 33 H 8.643400 9.525754 9.223228 5.090954 5.780473 34 N 11.294837 12.168014 11.779718 7.805020 8.209383 35 H 10.599531 11.262465 11.261152 7.013180 7.468969 36 H 10.795755 11.483578 11.273769 7.449912 7.382419 37 H 11.306891 12.249531 11.677900 7.962649 8.202288 38 H 11.169611 12.090276 11.704734 7.619864 8.305931 6 7 8 9 10 6 C 0.000000 7 N 1.368046 0.000000 8 C 2.411356 1.396565 0.000000 9 H 3.283357 2.038177 2.469819 0.000000 10 H 4.073793 3.403955 4.302176 2.483552 0.000000 11 H 3.481911 2.728601 3.265013 2.456714 1.763715 12 H 2.877753 2.755199 3.878503 3.045512 1.757150 13 H 3.109444 2.592988 3.576557 2.238022 3.412440 14 C 2.354999 2.671224 2.307897 4.544160 5.919937 15 O 3.483663 2.240617 1.190497 2.232372 4.297290 16 N 3.562906 4.017161 3.542551 5.869316 7.235691 17 H 1.071043 2.084577 3.357141 3.594304 3.847108 18 O 2.353143 3.606873 4.143748 5.610823 6.249042 19 H 4.363529 4.591491 3.836736 6.279447 7.785886 20 C 4.060633 4.873802 4.702947 6.855509 7.956459 21 C 3.576936 4.692102 4.924308 6.726157 7.509940 22 C 4.705279 5.927543 6.274173 7.947596 8.530335 23 C 5.447479 6.229917 5.941371 8.183963 9.318133 24 C 5.938425 7.078379 7.241094 9.111676 9.808556 25 H 4.806901 6.126486 6.690056 8.087313 8.426172 26 C 6.252838 7.212667 7.105537 9.221336 10.164198 27 O 6.201155 6.750488 6.185706 8.577576 9.918991 28 H 6.831533 8.027927 8.265563 10.055871 10.633486 29 H 7.307454 8.229729 8.043361 10.223397 11.203686 30 C 6.986077 7.458781 6.822396 9.190918 10.768082 31 C 8.444232 8.936502 8.270080 10.670097 12.207137 32 H 6.809800 7.380806 6.888959 9.139909 10.728401 33 H 6.933015 7.211498 6.415630 8.793356 10.542687 34 N 9.434721 9.852986 9.131499 11.487579 13.196964 35 H 8.726762 9.140381 8.380701 10.831295 12.323906 36 H 8.692393 9.328506 8.794168 11.159461 12.547965 37 H 9.409302 9.882967 9.249939 11.525922 13.261336 38 H 9.472101 9.753917 8.922198 11.269364 13.098602 11 12 13 14 15 11 H 0.000000 12 H 1.765024 0.000000 13 H 4.024048 3.536648 0.000000 14 C 4.803613 4.859037 4.875232 0.000000 15 O 3.305531 4.332803 3.874513 3.401458 0.000000 16 N 6.046416 6.090675 6.129639 1.346852 4.526726 17 H 3.646487 2.522830 2.971185 3.359400 4.321924 18 O 5.511140 4.751242 5.177906 2.458428 5.332853 19 H 6.486415 6.758907 6.761339 2.017855 4.635762 20 C 6.857952 6.601255 6.818225 2.395188 5.777434 21 C 6.613426 6.012423 6.390868 2.789381 6.092882 22 C 7.731495 6.939782 7.417023 4.169075 7.451239 23 C 8.157026 7.948232 8.163317 3.658876 6.947877 24 C 8.899309 8.228465 8.663946 4.995123 8.383120 25 H 7.802124 6.790686 7.367982 4.781922 7.879630 26 C 9.090485 8.675530 8.999544 4.797871 8.170266 27 O 8.638168 8.682857 8.783987 4.079765 7.039903 28 H 9.786276 9.009212 9.501922 6.044219 9.418945 29 H 10.083835 9.719349 10.036635 5.743663 9.068929 30 C 9.572409 9.633331 9.260305 4.848428 7.602514 31 C 10.949629 11.035011 10.782482 6.296987 9.012530 32 H 9.675367 9.574892 8.948850 4.874001 7.738294 33 H 9.332284 9.554750 8.994281 4.698072 7.066811 34 N 11.998132 12.114235 11.520727 7.293755 9.797821 35 H 10.956927 11.173881 11.155184 6.494353 9.054203 36 H 11.319944 11.265844 11.157902 6.680367 9.626160 37 H 12.167139 12.173872 11.369390 7.391717 9.959008 38 H 11.885456 12.125896 11.407273 7.268330 9.484350 16 17 18 19 20 16 N 0.000000 17 H 4.471716 0.000000 18 O 2.778081 2.629720 0.000000 19 H 0.995938 5.334835 3.767848 0.000000 20 C 1.397435 4.743594 2.390565 2.076962 0.000000 21 C 2.406824 3.980692 1.360743 3.300797 1.386652 22 C 3.675330 4.885098 2.352515 4.474094 2.405013 23 C 2.422596 6.109664 3.646918 2.624812 1.386888 24 C 4.165268 6.216633 3.618521 4.743685 2.768130 25 H 4.523958 4.746970 2.556419 5.394199 3.368087 26 C 3.686099 6.740861 4.125267 3.999947 2.402763 27 O 2.733648 7.000232 4.738755 2.409007 2.348266 28 H 5.239533 7.001997 4.480904 5.804345 3.842400 29 H 4.546342 7.813018 5.198823 4.691226 3.369853 30 C 3.559037 7.797981 5.614701 3.149409 3.317133 31 C 4.976157 9.237681 6.945502 4.504565 4.608033 32 H 3.673843 7.539221 5.334805 3.512995 3.256450 33 H 3.522391 7.828043 5.905318 2.908054 3.700917 34 N 6.034902 10.239138 8.040169 5.526479 5.777602 35 H 5.179483 9.568013 7.330186 4.573226 4.941566 36 H 5.344289 9.400049 6.956360 5.031655 4.697214 37 H 6.178179 10.158680 7.966748 5.791724 5.839515 38 H 6.075694 10.336049 8.299522 5.456024 6.047696 21 22 23 24 25 21 C 0.000000 22 C 1.379731 0.000000 23 C 2.394782 2.773753 0.000000 24 C 2.386381 1.384858 2.393953 0.000000 25 H 2.118467 1.073548 3.847057 2.152809 0.000000 26 C 2.764755 2.404690 1.384462 1.384254 3.386824 27 O 3.618584 4.132562 1.359588 3.653620 5.205476 28 H 3.359032 2.131175 3.367443 1.074282 2.480454 29 H 3.838279 3.382764 2.126488 2.145586 4.285023 30 C 4.528560 4.973100 2.385901 4.397669 6.021193 31 C 5.753880 5.964631 3.425650 5.099157 7.001520 32 H 4.260745 4.590457 2.444238 4.045692 5.575570 33 H 4.995759 5.664474 3.095628 5.278804 6.701308 34 N 6.900384 7.108390 4.690487 6.249205 8.112751 35 H 6.165590 6.456227 3.789828 5.616504 7.513695 36 H 5.670943 5.630709 3.372098 4.578280 6.620790 37 H 6.845743 6.976791 4.808234 6.132053 7.926597 38 H 7.255360 7.630049 5.105668 6.898601 8.652730 26 27 28 29 30 26 C 0.000000 27 O 2.403006 0.000000 28 H 2.133127 4.530287 0.000000 29 H 1.073778 2.643196 2.473114 0.000000 30 C 3.143275 1.421062 5.169558 3.138912 0.000000 31 C 3.759014 2.418308 5.657127 3.293864 1.524748 32 H 2.981069 2.061846 4.770909 3.073251 1.084374 33 H 4.085342 2.029507 6.125127 4.190823 1.084970 34 N 4.985739 3.722890 6.739472 4.488528 2.499133 35 H 4.233845 2.598418 6.201095 3.762262 2.134876 36 H 3.290638 2.701327 4.968053 2.579074 2.146865 37 H 4.990204 4.056571 6.567823 4.533743 2.734258 38 H 5.621286 4.009005 7.485664 5.247575 2.748726 31 32 33 34 35 31 C 0.000000 32 H 2.165721 0.000000 33 H 2.151560 1.754938 0.000000 34 N 1.449629 2.809162 2.734080 0.000000 35 H 1.083629 3.043375 2.502760 2.070304 0.000000 36 H 1.084361 2.484240 3.043803 2.067121 1.740252 37 H 2.045946 2.640869 3.038318 1.001624 2.921989 38 H 2.043865 3.166041 2.573405 1.001510 2.380495 36 37 38 36 H 0.000000 37 H 2.399203 0.000000 38 H 2.917610 1.617568 0.000000 Stoichiometry C14H16N4O4 Framework group C1[X(C14H16N4O4)] Deg. of freedom 108 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.868308 -0.393313 0.270095 2 6 0 5.517971 0.245092 -0.942315 3 8 0 5.223002 0.356053 1.388706 4 7 0 1.425732 -1.641208 -0.330386 5 6 0 1.372198 0.721152 0.087609 6 6 0 2.690255 0.716800 0.257502 7 7 0 3.404324 -0.445172 0.150386 8 6 0 2.786624 -1.650991 -0.188498 9 1 0 5.182692 -1.417910 0.363351 10 1 0 6.593387 0.253444 -0.813316 11 1 0 5.274042 -0.321142 -1.833055 12 1 0 5.182465 1.268459 -1.071418 13 1 0 4.990118 -0.119306 2.175887 14 6 0 0.759289 -0.548308 -0.208214 15 8 0 3.444805 -2.631945 -0.336184 16 7 0 -0.580797 -0.561741 -0.342374 17 1 0 3.239743 1.602765 0.502985 18 8 0 0.642621 1.874477 0.192251 19 1 0 -1.013020 -1.401438 -0.658577 20 6 0 -1.335788 0.611354 -0.260760 21 6 0 -0.705409 1.814913 0.016496 22 6 0 -1.432827 2.980848 0.139455 23 6 0 -2.711160 0.587809 -0.437551 24 6 0 -2.806251 2.945694 -0.034626 25 1 0 -0.914387 3.895302 0.357397 26 6 0 -3.447653 1.755223 -0.330500 27 8 0 -3.287508 -0.610246 -0.722097 28 1 0 -3.375095 3.853268 0.047883 29 1 0 -4.508898 1.722384 -0.490743 30 6 0 -4.006896 -1.270830 0.310148 31 6 0 -5.478671 -1.396940 -0.067778 32 1 0 -3.888902 -0.736058 1.246076 33 1 0 -3.570303 -2.256798 0.430203 34 7 0 -6.268785 -2.178541 0.862944 35 1 0 -5.547336 -1.850278 -1.049624 36 1 0 -5.919356 -0.409375 -0.147472 37 1 0 -6.248984 -1.790769 1.786248 38 1 0 -5.942797 -3.123643 0.922407 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6069045 0.1330415 0.1136722 Standard basis: 6-31G(d) (6D, 7F) There are 362 symmetry adapted cartesian basis functions of A symmetry. There are 362 symmetry adapted basis functions of A symmetry. 362 basis functions, 680 primitive gaussians, 362 cartesian basis functions 80 alpha electrons 80 beta electrons nuclear repulsion energy 1792.5525285321 Hartrees. NAtoms= 38 NActive= 38 NUniq= 38 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 362 RedAO= T EigKep= 2.95D-04 NBF= 362 NBsUse= 362 1.00D-06 EigRej= -1.00D+00 NBFU= 362 Initial guess from the checkpoint file: "gau.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000252 -0.000009 0.000214 Ang= -0.04 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1056.70394355 A.U. after 12 cycles NFock= 12 Conv=0.44D-08 -V/T= 2.0013 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000043463 0.000008095 -0.000487984 2 6 0.000294313 0.000317119 0.000155699 3 8 -0.000481381 -0.000128328 0.000127344 4 7 -0.003109825 0.001227371 -0.000193575 5 6 0.000011979 -0.000107349 0.000170050 6 6 0.000190897 -0.000437316 -0.000761659 7 7 -0.001746116 -0.002371589 0.001377623 8 6 -0.012302419 -0.003120045 -0.002174364 9 1 0.000001951 -0.000223366 -0.000471359 10 1 0.000014770 -0.000011631 0.000037109 11 1 -0.000117763 0.000023735 0.000008264 12 1 0.000058278 -0.000129263 -0.000078966 13 1 0.000141957 -0.000064001 0.000067197 14 6 0.000749735 0.000364032 -0.001030788 15 8 0.016932905 0.004590575 0.003074821 16 7 -0.000584111 0.000217052 0.002145132 17 1 -0.000059059 -0.000029249 -0.000003089 18 8 -0.000272726 0.000004946 -0.000601549 19 1 0.000098846 -0.000018851 -0.000633401 20 6 0.000043485 0.000073080 0.000140365 21 6 0.000215601 -0.000168867 -0.000545457 22 6 -0.000131721 0.000063104 0.000605382 23 6 0.000301205 -0.000203888 -0.002467244 24 6 -0.000170739 0.000067961 0.001149843 25 1 0.000035015 -0.000018412 -0.000225882 26 6 -0.000015519 0.000019657 0.000189454 27 8 0.000216965 -0.000180124 0.000583518 28 1 0.000018048 -0.000007693 -0.000168080 29 1 0.000002329 -0.000014569 -0.000137348 30 6 -0.000203592 0.000287647 -0.000001809 31 6 0.000065248 0.000125835 0.000000407 32 1 -0.000162878 0.000038545 0.000006015 33 1 0.000043335 -0.000094821 0.000107672 34 7 0.000219634 -0.000280478 -0.000165382 35 1 -0.000018835 0.000053643 -0.000032895 36 1 0.000019991 -0.000026659 0.000147574 37 1 -0.000204246 0.000047027 0.000018341 38 1 -0.000052097 0.000107070 0.000069024 ------------------------------------------------------------------- Cartesian Forces: Max 0.016932905 RMS 0.002143360 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017807010 RMS 0.001318018 Search for a local minimum. Step number 60 out of a maximum of 211 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 24 25 26 27 28 29 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 31 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 -1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 -1 0 1 1 1 1 0 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00561162 RMS(Int)= 0.00000465 Iteration 2 RMS(Cart)= 0.00000894 RMS(Int)= 0.00000058 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000058 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86564 0.00002 0.00000 0.00005 0.00005 2.86569 R2 2.63117 0.00006 0.00000 0.00018 0.00018 2.63135 R3 2.77749 -0.00007 0.00000 -0.00019 -0.00019 2.77730 R4 2.03296 -0.00004 0.00000 -0.00012 -0.00012 2.03284 R5 2.04687 0.00002 0.00000 0.00007 0.00007 2.04694 R6 2.04714 0.00001 0.00000 0.00002 0.00002 2.04716 R7 2.04973 -0.00001 0.00000 -0.00003 -0.00003 2.04970 R8 1.79261 -0.00004 0.00000 -0.00011 -0.00011 1.79249 R9 2.58572 0.00299 0.00000 0.00840 0.00840 2.59412 R10 2.42997 -0.00032 0.00000 -0.00090 -0.00090 2.42908 R11 2.51139 0.00027 0.00000 0.00077 0.00077 2.51215 R12 2.72192 0.00041 0.00000 0.00114 0.00114 2.72307 R13 2.58650 0.00028 0.00000 0.00078 0.00077 2.58728 R14 2.58523 0.00019 0.00000 0.00052 0.00052 2.58575 R15 2.02398 0.00004 0.00000 0.00011 0.00011 2.02409 R16 2.63913 0.00325 0.00000 0.00914 0.00914 2.64826 R17 2.24971 0.01781 0.00000 0.05000 0.05000 2.29971 R18 2.54518 0.00025 0.00000 0.00069 0.00069 2.54587 R19 1.88205 -0.00005 0.00000 -0.00013 -0.00013 1.88192 R20 2.64077 -0.00006 0.00000 -0.00016 -0.00016 2.64061 R21 2.57143 -0.00014 0.00000 -0.00039 -0.00039 2.57104 R22 2.62039 0.00002 0.00000 0.00006 0.00006 2.62045 R23 2.62084 0.00003 0.00000 0.00009 0.00009 2.62093 R24 2.60731 0.00004 0.00000 0.00011 0.00011 2.60742 R25 2.61700 -0.00001 0.00000 -0.00003 -0.00003 2.61697 R26 2.02871 0.00000 0.00000 0.00000 0.00000 2.02871 R27 2.61625 0.00001 0.00000 0.00002 0.00002 2.61628 R28 2.56925 0.00004 0.00000 0.00010 0.00010 2.56935 R29 2.61586 -0.00001 0.00000 -0.00003 -0.00003 2.61583 R30 2.03010 0.00000 0.00000 0.00001 0.00001 2.03011 R31 2.02915 0.00001 0.00000 0.00002 0.00002 2.02916 R32 2.68542 -0.00003 0.00000 -0.00009 -0.00009 2.68533 R33 2.88136 0.00000 0.00000 0.00000 0.00000 2.88136 R34 2.04917 -0.00000 0.00000 -0.00000 -0.00000 2.04917 R35 2.05030 -0.00000 0.00000 -0.00000 -0.00000 2.05029 R36 2.73940 -0.00001 0.00000 -0.00003 -0.00003 2.73938 R37 2.04776 0.00000 0.00000 0.00001 0.00001 2.04777 R38 2.04915 -0.00000 0.00000 -0.00000 -0.00000 2.04915 R39 1.89279 -0.00001 0.00000 -0.00002 -0.00002 1.89277 R40 1.89258 -0.00001 0.00000 -0.00002 -0.00002 1.89256 A1 1.88243 -0.00004 0.00000 -0.00012 -0.00012 1.88231 A2 1.95677 -0.00003 0.00000 -0.00009 -0.00009 1.95668 A3 1.92311 0.00002 0.00000 0.00006 0.00006 1.92316 A4 1.91576 0.00003 0.00000 0.00008 0.00008 1.91584 A5 1.94819 -0.00000 0.00000 -0.00001 -0.00001 1.94818 A6 1.83852 0.00003 0.00000 0.00008 0.00008 1.83860 A7 1.91068 0.00005 0.00000 0.00013 0.00013 1.91082 A8 1.91865 0.00003 0.00000 0.00009 0.00009 1.91874 A9 1.93890 -0.00007 0.00000 -0.00020 -0.00020 1.93870 A10 1.90236 0.00001 0.00000 0.00002 0.00002 1.90238 A11 1.89020 -0.00004 0.00000 -0.00011 -0.00011 1.89009 A12 1.90248 0.00002 0.00000 0.00007 0.00007 1.90254 A13 1.91181 0.00001 0.00000 0.00002 0.00002 1.91182 A14 2.10795 0.00054 0.00000 0.00151 0.00151 2.10946 A15 2.03241 0.00036 0.00000 0.00101 0.00100 2.03342 A16 2.11957 -0.00022 0.00000 -0.00062 -0.00061 2.11896 A17 2.13120 -0.00014 0.00000 -0.00039 -0.00039 2.13081 A18 2.10650 0.00027 0.00000 0.00076 0.00076 2.10727 A19 2.13580 -0.00019 0.00000 -0.00054 -0.00054 2.13527 A20 2.04065 -0.00008 0.00000 -0.00023 -0.00023 2.04042 A21 2.07551 -0.00041 0.00000 -0.00116 -0.00116 2.07435 A22 2.08378 0.00024 0.00000 0.00068 0.00068 2.08446 A23 2.11940 0.00020 0.00000 0.00055 0.00055 2.11995 A24 2.04755 -0.00157 0.00000 -0.00442 -0.00442 2.04313 A25 2.14468 0.00034 0.00000 0.00094 0.00094 2.14562 A26 2.09095 0.00124 0.00000 0.00348 0.00348 2.09443 A27 2.15082 0.00021 0.00000 0.00060 0.00060 2.15142 A28 2.09178 -0.00009 0.00000 -0.00024 -0.00024 2.09153 A29 2.04051 -0.00013 0.00000 -0.00035 -0.00035 2.04015 A30 2.06217 -0.00000 0.00000 -0.00001 -0.00001 2.06217 A31 2.12159 0.00010 0.00000 0.00028 0.00028 2.12187 A32 2.08500 -0.00004 0.00000 -0.00010 -0.00010 2.08490 A33 2.07293 0.00011 0.00000 0.00030 0.00030 2.07323 A34 2.08827 0.00003 0.00000 0.00008 0.00008 2.08836 A35 2.11074 -0.00001 0.00000 -0.00002 -0.00002 2.11072 A36 2.08409 -0.00002 0.00000 -0.00006 -0.00006 2.08404 A37 2.11084 0.00004 0.00000 0.00011 0.00011 2.11095 A38 2.06439 -0.00003 0.00000 -0.00007 -0.00007 2.06431 A39 2.10785 -0.00001 0.00000 -0.00002 -0.00002 2.10783 A40 2.08313 0.00002 0.00000 0.00005 0.00005 2.08318 A41 2.07522 -0.00001 0.00000 -0.00003 -0.00003 2.07519 A42 2.12478 -0.00001 0.00000 -0.00002 -0.00002 2.12476 A43 2.09830 0.00002 0.00000 0.00005 0.00005 2.09836 A44 2.05108 -0.00003 0.00000 -0.00010 -0.00010 2.05098 A45 2.13378 0.00001 0.00000 0.00003 0.00003 2.13382 A46 2.10392 -0.00000 0.00000 -0.00000 -0.00000 2.10392 A47 2.08753 0.00001 0.00000 0.00002 0.00002 2.08755 A48 2.09164 -0.00000 0.00000 -0.00001 -0.00001 2.09164 A49 2.08888 -0.00000 0.00000 -0.00000 -0.00000 2.08888 A50 2.08109 0.00002 0.00000 0.00005 0.00005 2.08114 A51 2.11314 -0.00002 0.00000 -0.00005 -0.00005 2.11309 A52 2.06258 0.00004 0.00000 0.00010 0.00010 2.06268 A53 1.92522 -0.00003 0.00000 -0.00008 -0.00008 1.92514 A54 1.92050 -0.00005 0.00000 -0.00015 -0.00015 1.92035 A55 1.87455 0.00002 0.00000 0.00006 0.00006 1.87461 A56 1.93880 -0.00005 0.00000 -0.00013 -0.00013 1.93867 A57 1.91844 0.00006 0.00000 0.00017 0.00017 1.91861 A58 1.88480 0.00005 0.00000 0.00015 0.00015 1.88495 A59 1.99497 0.00001 0.00000 0.00003 0.00003 1.99500 A60 1.89689 0.00003 0.00000 0.00008 0.00008 1.89698 A61 1.91259 -0.00004 0.00000 -0.00012 -0.00012 1.91246 A62 1.89825 0.00002 0.00000 0.00005 0.00005 1.89830 A63 1.89307 0.00001 0.00000 0.00002 0.00002 1.89309 A64 1.86363 -0.00003 0.00000 -0.00008 -0.00008 1.86355 A65 1.95231 0.00004 0.00000 0.00011 0.00011 1.95242 A66 1.94928 0.00005 0.00000 0.00013 0.00013 1.94942 A67 1.87987 0.00008 0.00000 0.00022 0.00022 1.88009 D1 1.03909 0.00002 0.00000 0.00006 0.00006 1.03915 D2 3.12829 0.00008 0.00000 0.00022 0.00022 3.12851 D3 -1.04764 0.00008 0.00000 0.00023 0.00023 -1.04741 D4 -3.13300 0.00001 0.00000 0.00002 0.00002 -3.13298 D5 -1.04381 0.00007 0.00000 0.00019 0.00019 -1.04362 D6 1.06345 0.00007 0.00000 0.00020 0.00020 1.06364 D7 -1.09138 0.00004 0.00000 0.00010 0.00010 -1.09127 D8 0.99781 0.00010 0.00000 0.00027 0.00027 0.99809 D9 3.10507 0.00010 0.00000 0.00028 0.00028 3.10535 D10 -2.93021 0.00008 0.00000 0.00022 0.00022 -2.92999 D11 1.21646 0.00013 0.00000 0.00035 0.00035 1.21682 D12 -0.81530 0.00007 0.00000 0.00021 0.00021 -0.81509 D13 -1.25299 -0.00054 0.00000 -0.00151 -0.00151 -1.25450 D14 1.78834 -0.00023 0.00000 -0.00066 -0.00066 1.78768 D15 0.83875 -0.00059 0.00000 -0.00166 -0.00166 0.83708 D16 -2.40311 -0.00029 0.00000 -0.00081 -0.00081 -2.40392 D17 2.93846 -0.00056 0.00000 -0.00159 -0.00159 2.93688 D18 -0.30340 -0.00026 0.00000 -0.00073 -0.00073 -0.30413 D19 0.04842 -0.00012 0.00000 -0.00034 -0.00034 0.04808 D20 -3.09812 -0.00006 0.00000 -0.00017 -0.00018 -3.09829 D21 -0.00614 0.00005 0.00000 0.00015 0.00015 -0.00598 D22 -3.13352 -0.00014 0.00000 -0.00039 -0.00039 -3.13391 D23 0.00117 0.00006 0.00000 0.00016 0.00016 0.00133 D24 -3.11644 0.00005 0.00000 0.00015 0.00015 -3.11629 D25 3.14074 0.00012 0.00000 0.00035 0.00035 3.14109 D26 0.02313 0.00012 0.00000 0.00034 0.00034 0.02346 D27 -0.02008 -0.00006 0.00000 -0.00018 -0.00018 -0.02025 D28 3.10770 0.00012 0.00000 0.00035 0.00035 3.10805 D29 3.12356 -0.00013 0.00000 -0.00037 -0.00037 3.12319 D30 -0.03185 0.00006 0.00000 0.00016 0.00016 -0.03169 D31 -3.13417 -0.00019 0.00000 -0.00054 -0.00054 -3.13471 D32 0.00528 -0.00012 0.00000 -0.00034 -0.00034 0.00494 D33 3.08173 0.00025 0.00000 0.00070 0.00070 3.08243 D34 0.04253 -0.00006 0.00000 -0.00018 -0.00018 0.04235 D35 -0.08258 0.00025 0.00000 0.00071 0.00071 -0.08187 D36 -3.12178 -0.00006 0.00000 -0.00017 -0.00017 -3.12195 D37 -3.10592 -0.00014 0.00000 -0.00040 -0.00040 -3.10632 D38 0.04045 -0.00020 0.00000 -0.00055 -0.00055 0.03990 D39 -0.06720 0.00013 0.00000 0.00038 0.00038 -0.06682 D40 3.07918 0.00008 0.00000 0.00023 0.00023 3.07940 D41 -0.14510 0.00042 0.00000 0.00119 0.00119 -0.14391 D42 -3.10400 0.00005 0.00000 0.00015 0.00015 -3.10385 D43 3.00982 0.00024 0.00000 0.00067 0.00067 3.01049 D44 0.05092 -0.00013 0.00000 -0.00037 -0.00037 0.05055 D45 -0.04483 0.00027 0.00000 0.00076 0.00076 -0.04406 D46 3.11024 0.00008 0.00000 0.00024 0.00024 3.11048 D47 -3.00140 -0.00011 0.00000 -0.00030 -0.00030 -3.00169 D48 0.15367 -0.00029 0.00000 -0.00083 -0.00083 0.15285 D49 0.00250 0.00027 0.00000 0.00074 0.00074 0.00324 D50 3.12876 0.00058 0.00000 0.00163 0.00163 3.13039 D51 0.01623 -0.00034 0.00000 -0.00096 -0.00096 0.01526 D52 -3.10965 -0.00066 0.00000 -0.00187 -0.00187 -3.11152 D53 -3.13864 -0.00016 0.00000 -0.00044 -0.00044 -3.13908 D54 0.01867 -0.00048 0.00000 -0.00135 -0.00135 0.01732 D55 3.12193 0.00072 0.00000 0.00202 0.00202 3.12396 D56 -0.02562 -0.00002 0.00000 -0.00006 -0.00006 -0.02568 D57 -0.00621 0.00053 0.00000 0.00150 0.00150 -0.00472 D58 3.12942 -0.00021 0.00000 -0.00059 -0.00059 3.12883 D59 -3.14131 -0.00024 0.00000 -0.00068 -0.00068 3.14119 D60 0.01219 -0.00023 0.00000 -0.00066 -0.00066 0.01153 D61 -0.01503 0.00007 0.00000 0.00020 0.00020 -0.01482 D62 3.13848 0.00008 0.00000 0.00023 0.00023 3.13870 D63 -0.00108 0.00029 0.00000 0.00081 0.00081 -0.00028 D64 -3.12812 -0.00002 0.00000 -0.00007 -0.00007 -3.12818 D65 3.12825 0.00028 0.00000 0.00078 0.00078 3.12903 D66 0.00121 -0.00003 0.00000 -0.00009 -0.00009 0.00112 D67 -0.00960 -0.00018 0.00000 -0.00051 -0.00051 -0.01010 D68 3.11933 -0.00026 0.00000 -0.00074 -0.00074 3.11859 D69 3.13825 0.00060 0.00000 0.00168 0.00168 3.13992 D70 -0.01601 0.00052 0.00000 0.00145 0.00145 -0.01456 D71 1.82839 0.00110 0.00000 0.00308 0.00308 1.83147 D72 -1.31929 0.00034 0.00000 0.00095 0.00095 -1.31835 D73 0.01332 -0.00023 0.00000 -0.00066 -0.00066 0.01267 D74 -3.11537 -0.00015 0.00000 -0.00042 -0.00042 -3.11579 D75 3.14032 0.00008 0.00000 0.00022 0.00022 3.14054 D76 0.01163 0.00016 0.00000 0.00045 0.00045 0.01209 D77 2.03492 0.00016 0.00000 0.00045 0.00045 2.03537 D78 -0.11019 0.00028 0.00000 0.00077 0.00077 -0.10942 D79 -2.15769 0.00023 0.00000 0.00064 0.00064 -2.15705 D80 3.03734 0.00016 0.00000 0.00046 0.00046 3.03780 D81 0.91353 0.00011 0.00000 0.00030 0.00030 0.91383 D82 -1.11703 0.00015 0.00000 0.00042 0.00042 -1.11661 D83 -1.11147 0.00004 0.00000 0.00012 0.00012 -1.11135 D84 3.04791 -0.00001 0.00000 -0.00003 -0.00003 3.04787 D85 1.01735 0.00003 0.00000 0.00009 0.00009 1.01743 D86 0.97350 0.00012 0.00000 0.00033 0.00033 0.97382 D87 -1.15031 0.00006 0.00000 0.00017 0.00017 -1.15014 D88 3.10231 0.00010 0.00000 0.00029 0.00029 3.10260 D89 1.03364 0.00007 0.00000 0.00019 0.00019 1.03383 D90 -1.07493 -0.00009 0.00000 -0.00026 -0.00026 -1.07520 D91 -3.12648 0.00013 0.00000 0.00036 0.00036 -3.12612 D92 1.04813 -0.00003 0.00000 -0.00009 -0.00009 1.04803 D93 -1.10583 0.00011 0.00000 0.00031 0.00031 -1.10552 D94 3.06878 -0.00005 0.00000 -0.00015 -0.00015 3.06863 Item Value Threshold Converged? Maximum Force 0.017807 0.000450 NO RMS Force 0.001318 0.000300 NO Maximum Displacement 0.057848 0.001800 NO RMS Displacement 0.005609 0.001200 NO Predicted change in Energy=-8.039599D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 7.046469 -5.474219 2.397821 2 6 0 6.905509 -6.012948 3.808335 3 8 0 6.879990 -6.538724 1.515764 4 7 0 5.484432 -2.142095 1.878691 5 6 0 3.812351 -3.858567 1.742005 6 6 0 4.747281 -4.782278 1.941757 7 7 0 6.058460 -4.426459 2.104558 8 6 0 6.455543 -3.082552 2.117274 9 1 0 8.005800 -5.003433 2.274360 10 1 0 7.657068 -6.773569 3.981319 11 1 0 7.042660 -5.212220 4.524988 12 1 0 5.928488 -6.459034 3.959723 13 1 0 7.145695 -6.273474 0.644681 14 6 0 4.258657 -2.488889 1.706957 15 8 0 7.618677 -2.793673 2.328581 16 7 0 3.323832 -1.549374 1.465278 17 1 0 4.523086 -5.829459 1.962048 18 8 0 2.496593 -4.199193 1.576871 19 1 0 3.586674 -0.592483 1.549127 20 6 0 1.974466 -1.880907 1.317332 21 6 0 1.585248 -3.210894 1.367636 22 6 0 0.264218 -3.567023 1.189137 23 6 0 1.018143 -0.899042 1.105248 24 6 0 -0.682302 -2.579078 0.975006 25 1 0 -0.003346 -4.605835 1.231418 26 6 0 -0.311965 -1.245761 0.939813 27 8 0 1.440030 0.393203 1.078108 28 1 0 -1.713827 -2.850914 0.847892 29 1 0 -1.042134 -0.471348 0.797843 30 6 0 1.524166 1.045401 -0.181591 31 6 0 0.551978 2.218757 -0.235824 32 1 0 1.326966 0.338361 -0.979759 33 1 0 2.542215 1.403139 -0.294528 34 7 0 0.661640 3.029656 -1.432403 35 1 0 0.720213 2.849341 0.629231 36 1 0 -0.465530 1.851237 -0.162036 37 1 0 0.499494 2.493326 -2.262635 38 1 0 1.567061 3.450025 -1.513024 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.516459 0.000000 3 O 1.392448 2.352227 0.000000 4 N 3.716518 4.552635 4.627056 0.000000 5 C 3.674227 4.298686 4.079808 2.400169 0.000000 6 C 2.443981 3.107509 2.795536 2.741886 1.329374 7 N 1.469683 2.477357 2.341635 2.366188 2.344984 8 C 2.479510 3.413119 3.533708 1.372748 2.780195 9 H 1.075731 2.140757 2.049398 3.834202 4.379398 10 H 2.137430 1.083194 2.595759 5.530998 5.319174 11 H 2.143244 1.083313 3.292643 4.342422 4.473507 12 H 2.158537 1.084657 2.623860 4.812883 4.019793 13 H 1.929289 3.183437 0.948547 4.620701 4.259939 14 C 4.142630 4.882684 4.827950 1.285411 1.440984 15 O 2.741813 3.614140 3.902786 2.276391 3.995770 16 N 5.489269 6.183997 6.127188 2.278250 2.376469 17 H 2.585258 3.019666 2.501445 3.811534 2.106651 18 O 4.795938 5.263807 4.969035 3.640045 1.369129 19 H 6.043328 6.745378 6.797413 2.472124 3.279548 20 C 6.309086 6.898843 6.767481 3.564155 2.733003 21 C 6.000738 6.489506 6.255453 4.075187 2.349387 22 C 7.148234 7.546489 7.259899 5.454956 3.602765 23 C 7.677481 8.253471 8.144679 4.700121 4.119690 24 C 8.374972 8.797391 8.553332 6.247897 4.735746 25 H 7.198227 7.506846 7.155224 6.050180 3.921563 26 C 8.611168 9.112981 8.948263 5.939961 4.947753 27 O 8.221949 8.852365 8.822489 4.840026 4.913880 28 H 9.275063 9.646534 9.375483 7.306155 5.688009 29 H 9.644385 10.145808 10.004425 6.823174 5.994225 30 C 8.924945 9.731323 9.438476 5.485308 5.743250 31 C 10.406555 11.157219 10.945560 6.915006 7.174657 32 H 8.826486 9.715200 9.184662 5.622093 5.585638 33 H 8.650728 9.532584 9.228577 5.093938 5.783274 34 N 11.302768 12.174560 11.786156 7.808308 8.212884 35 H 10.603352 11.265201 11.263417 7.012372 7.469646 36 H 10.800246 11.486578 11.276663 7.450726 7.384274 37 H 11.316560 12.257667 11.686102 7.967893 8.207236 38 H 11.178584 12.098088 11.712211 7.623735 8.309757 6 7 8 9 10 6 C 0.000000 7 N 1.368321 0.000000 8 C 2.416203 1.401401 0.000000 9 H 3.282907 2.038103 2.473410 0.000000 10 H 4.073317 3.403925 4.306035 2.483688 0.000000 11 H 3.482341 2.728471 3.267611 2.456940 1.763769 12 H 2.877316 2.754975 3.882401 3.045398 1.757097 13 H 3.107807 2.593219 3.581456 2.237998 3.412441 14 C 2.356590 2.674239 2.312380 4.548181 5.922871 15 O 3.514128 2.269461 1.216956 2.244068 4.309592 16 N 3.564395 4.020509 3.547301 5.874178 7.238758 17 H 1.071104 2.084728 3.362140 3.592931 3.845861 18 O 2.353449 3.607907 4.148759 5.611118 6.248142 19 H 4.365267 4.595389 3.841047 6.285787 7.790346 20 C 4.061571 4.876327 4.707855 6.858794 7.957822 21 C 3.577333 4.693642 4.929320 6.727468 7.509393 22 C 4.705437 5.928732 6.279224 7.948149 8.528333 23 C 5.448462 6.232663 5.946194 8.187808 9.319720 24 C 5.938777 7.080012 7.246177 9.113119 9.806976 25 H 4.806679 6.126992 6.694951 8.086546 8.422765 26 C 6.253544 7.214970 7.110512 9.224225 10.164296 27 O 6.202370 6.753713 6.190000 8.582775 9.921835 28 H 6.831736 8.029320 8.270646 10.056803 10.631052 29 H 7.308214 8.232184 8.048257 10.226681 11.203956 30 C 6.989916 7.465089 6.829586 9.199547 10.773978 31 C 8.447302 8.941903 8.276051 10.678039 12.211819 32 H 6.815773 7.389422 6.899026 9.150458 10.736016 33 H 6.937050 7.218296 6.422798 8.803073 10.550030 34 N 9.439477 9.860497 9.139398 11.498143 13.204076 35 H 8.728208 9.143890 8.384249 10.837540 12.327078 36 H 8.694991 9.333240 8.799931 11.166287 12.551147 37 H 9.415680 9.892316 9.260051 11.538213 13.270011 38 H 9.477348 9.762098 8.930334 11.281072 13.107168 11 12 13 14 15 11 H 0.000000 12 H 1.765063 0.000000 13 H 4.024134 3.536316 0.000000 14 C 4.807130 4.860590 4.877141 0.000000 15 O 3.317433 4.353416 3.894644 3.430603 0.000000 16 N 6.050451 6.091900 6.131651 1.347218 4.554038 17 H 3.646629 2.522345 2.968280 3.360715 4.351210 18 O 5.512199 4.750027 5.175497 2.459051 5.364354 19 H 6.491653 6.761027 6.764489 2.018125 4.659381 20 C 6.860998 6.601194 6.818263 2.395617 5.806279 21 C 6.614947 6.011077 6.389103 2.789901 6.123704 22 C 7.731873 6.937134 7.414583 4.169660 7.482277 23 C 8.160449 7.948145 8.163550 3.659317 6.975186 24 C 8.900048 8.225882 8.662287 4.995695 8.413350 25 H 7.801378 6.787094 7.364378 4.782496 7.910937 26 C 9.092678 8.674176 8.998984 4.798382 8.198768 27 O 8.642408 8.683496 8.785616 4.080020 7.063677 28 H 9.786361 9.005942 9.499807 6.044801 9.449409 29 H 10.086198 9.717996 10.036368 5.744158 9.096483 30 C 9.579326 9.636653 9.265541 4.851316 7.627746 31 C 10.955077 11.036916 10.787511 6.298873 9.035422 32 H 9.684026 9.580035 8.956159 4.879201 7.767907 33 H 9.340488 9.559249 9.000251 4.701063 7.089739 34 N 12.005684 12.118166 11.528464 7.297154 9.821228 35 H 10.960795 11.174262 11.158531 6.494519 9.073048 36 H 11.324025 11.266453 11.162100 6.681900 9.650532 37 H 12.176219 12.179346 11.378984 7.396719 9.985710 38 H 11.894295 12.131053 11.415922 7.272116 9.505985 16 17 18 19 20 16 N 0.000000 17 H 4.472597 0.000000 18 O 2.778187 2.629220 0.000000 19 H 0.995870 5.336037 3.767945 0.000000 20 C 1.397351 4.743647 2.390487 2.076772 0.000000 21 C 2.406836 3.980088 1.360538 3.300716 1.386682 22 C 3.675378 4.884052 2.352335 4.473947 2.405072 23 C 2.422551 6.109643 3.646813 2.624569 1.386936 24 C 4.165305 6.215729 3.618341 4.743452 2.768221 25 H 4.524020 4.745488 2.556245 5.394087 3.368138 26 C 3.686098 6.740399 4.125119 3.999679 2.402853 27 O 2.733535 7.000579 4.738691 2.408634 2.348281 28 H 5.239578 7.000868 4.480726 5.804098 3.842498 29 H 4.546347 7.812580 5.198684 4.690946 3.369956 30 C 3.561437 7.800796 5.616367 3.151506 3.318557 31 C 4.977522 9.239812 6.946761 4.505386 4.609014 32 H 3.678209 7.543966 5.337958 3.516819 3.258993 33 H 3.524935 7.831121 5.906805 2.910749 3.702079 34 N 6.037494 10.242899 8.042329 5.528584 5.779116 35 H 5.179430 9.568689 7.330442 4.572631 4.941850 36 H 5.345238 9.401655 6.957420 5.031919 4.697980 37 H 6.182042 10.163956 7.969946 5.795035 5.841715 38 H 6.078693 10.340359 8.301929 5.458706 6.049440 21 22 23 24 25 21 C 0.000000 22 C 1.379787 0.000000 23 C 2.394810 2.773727 0.000000 24 C 2.386448 1.384842 2.393949 0.000000 25 H 2.118501 1.073549 3.847034 2.152783 0.000000 26 C 2.764815 2.404664 1.384475 1.384240 3.386794 27 O 3.618623 4.132584 1.359641 3.653679 5.205498 28 H 3.359109 2.131178 3.367446 1.074289 2.480441 29 H 3.838348 3.382732 2.126538 2.145552 4.284980 30 C 4.529888 4.974015 2.385975 4.398075 6.022156 31 C 5.754984 5.965616 3.425851 5.099880 7.002588 32 H 4.263120 4.591903 2.444135 4.045950 5.577106 33 H 4.996786 5.665072 3.095514 5.278946 6.701951 34 N 6.902010 7.109613 4.690569 6.249775 8.114115 35 H 6.166034 6.456869 3.790215 5.617325 7.514374 36 H 5.671928 5.631674 3.372141 4.579033 6.621866 37 H 6.848056 6.978390 4.808306 6.132556 7.928389 38 H 7.257161 7.631385 5.105982 6.899276 8.654191 26 27 28 29 30 26 C 0.000000 27 O 2.403085 0.000000 28 H 2.133115 4.530354 0.000000 29 H 1.073787 2.643319 2.473057 0.000000 30 C 3.142985 1.421015 5.169691 3.137789 0.000000 31 C 3.759176 2.418202 5.657727 3.293376 1.524748 32 H 2.979982 2.061700 4.770555 3.070526 1.084373 33 H 4.084925 2.029510 6.125029 4.189813 1.084967 34 N 4.985429 3.722827 6.739709 4.487078 2.499149 35 H 4.234586 2.598508 6.202037 3.763147 2.134941 36 H 3.290752 2.700923 4.968744 2.578418 2.146776 37 H 4.989481 4.056562 6.567729 4.531273 2.734444 38 H 5.621171 4.009272 7.485985 5.246444 2.748958 31 32 33 34 35 31 C 0.000000 32 H 2.165626 0.000000 33 H 2.151679 1.755028 0.000000 34 N 1.449615 2.809023 2.734389 0.000000 35 H 1.083632 3.043356 2.502903 2.070333 0.000000 36 H 1.084361 2.484050 3.043826 2.067127 1.740202 37 H 2.045998 2.640901 3.038859 1.001612 2.922046 38 H 2.043931 3.166144 2.573986 1.001498 2.380594 36 37 38 36 H 0.000000 37 H 2.399180 0.000000 38 H 2.917656 1.617681 0.000000 Stoichiometry C14H16N4O4 Framework group C1[X(C14H16N4O4)] Deg. of freedom 108 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.870355 -0.386116 0.271348 2 6 0 5.518763 0.251568 -0.942148 3 8 0 5.222362 0.366893 1.388478 4 7 0 1.424344 -1.642082 -0.328707 5 6 0 1.371748 0.721112 0.087656 6 6 0 2.690273 0.718460 0.257130 7 7 0 3.406699 -0.442469 0.150918 8 6 0 2.789766 -1.654375 -0.187607 9 1 0 5.187705 -1.409503 0.367082 10 1 0 6.594137 0.263401 -0.812769 11 1 0 5.276836 -0.317149 -1.831867 12 1 0 5.180351 1.273696 -1.073348 13 1 0 4.990722 -0.107396 2.176599 14 6 0 0.758653 -0.549246 -0.206857 15 8 0 3.461494 -2.657899 -0.338285 16 7 0 -0.581839 -0.562494 -0.340661 17 1 0 3.238348 1.605634 0.501666 18 8 0 0.641383 1.874508 0.191386 19 1 0 -1.014370 -1.402528 -0.655329 20 6 0 -1.336844 0.610532 -0.259628 21 6 0 -0.706442 1.814538 0.015784 22 6 0 -1.433799 2.980866 0.135959 23 6 0 -2.712341 0.586708 -0.435791 24 6 0 -2.807114 2.945613 -0.038827 25 1 0 -0.915329 3.895681 0.352318 26 6 0 -3.448676 1.754504 -0.331705 27 8 0 -3.288586 -0.611721 -0.719219 28 1 0 -3.375866 3.853441 0.041578 29 1 0 -4.509905 1.721502 -0.492091 30 6 0 -4.010622 -1.269969 0.312603 31 6 0 -5.481422 -1.396731 -0.068887 32 1 0 -3.895130 -0.732874 1.247512 33 1 0 -3.574337 -2.255645 0.436103 34 7 0 -6.274212 -2.175705 0.861740 35 1 0 -5.547682 -1.852468 -1.049790 36 1 0 -5.921556 -0.409224 -0.152256 37 1 0 -6.256993 -1.785522 1.784068 38 1 0 -5.948872 -3.120810 0.924440 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6054034 0.1328749 0.1134915 Standard basis: 6-31G(d) (6D, 7F) There are 362 symmetry adapted cartesian basis functions of A symmetry. There are 362 symmetry adapted basis functions of A symmetry. 362 basis functions, 680 primitive gaussians, 362 cartesian basis functions 80 alpha electrons 80 beta electrons nuclear repulsion energy 1790.7313962885 Hartrees. NAtoms= 38 NActive= 38 NUniq= 38 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 362 RedAO= T EigKep= 2.95D-04 NBF= 362 NBsUse= 362 1.00D-06 EigRej= -1.00D+00 NBFU= 362 Initial guess from the checkpoint file: "gau.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 0.000529 0.000050 -0.000119 Ang= 0.06 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1056.70358280 A.U. after 12 cycles NFock= 12 Conv=0.50D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000786951 -0.000319059 -0.000313605 2 6 0.000207710 0.000395107 0.000201604 3 8 -0.000665017 0.000112133 0.000235032 4 7 0.005170610 -0.001999143 0.001534706 5 6 -0.000048452 0.000263622 0.000129619 6 6 0.000001627 0.000473587 -0.000836989 7 7 0.002357852 0.004625431 0.001838018 8 6 0.020958218 0.005399751 0.003808097 9 1 -0.000000929 0.000056820 -0.000471419 10 1 -0.000000851 0.000039619 -0.000029906 11 1 -0.000100886 0.000017984 -0.000045031 12 1 0.000034672 -0.000158118 -0.000051429 13 1 0.000237373 -0.000061026 -0.000021675 14 6 -0.000854711 -0.000839058 -0.001119508 15 8 -0.028986629 -0.007920556 -0.005244009 16 7 0.000102529 -0.000149102 0.002188426 17 1 0.000111663 0.000051613 0.000016925 18 8 0.000656491 -0.000138024 -0.000472577 19 1 0.000140210 0.000091738 -0.000617419 20 6 -0.000158728 -0.000075470 0.000080559 21 6 -0.000093148 0.000174103 -0.000540813 22 6 -0.000042456 0.000028154 0.000611541 23 6 0.000340035 -0.000066009 -0.002244316 24 6 -0.000150206 0.000079439 0.001016642 25 1 0.000031772 -0.000015547 -0.000208518 26 6 -0.000001263 0.000009334 0.000176167 27 8 0.000219548 -0.000351471 0.000599227 28 1 0.000028766 -0.000008105 -0.000147710 29 1 0.000018281 -0.000020330 -0.000130079 30 6 -0.000229581 0.000314309 -0.000073284 31 6 0.000064125 0.000142546 -0.000008575 32 1 -0.000141818 0.000048599 -0.000009383 33 1 0.000036632 -0.000098119 0.000103328 34 7 0.000204095 -0.000285793 -0.000134010 35 1 -0.000009441 0.000052948 -0.000038680 36 1 0.000015082 -0.000022415 0.000142549 37 1 -0.000191396 0.000047943 0.000014611 38 1 -0.000048729 0.000102563 0.000061881 ------------------------------------------------------------------- Cartesian Forces: Max 0.028986629 RMS 0.003622984 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.030495355 RMS 0.002242884 Search for a local minimum. Step number 61 out of a maximum of 211 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 24 25 26 27 28 29 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 31 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 -1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 -1 0 1 1 1 1 0 1 1 1 1 0 1 ITU= 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00508339 RMS(Int)= 0.00000448 Iteration 2 RMS(Cart)= 0.00000861 RMS(Int)= 0.00000056 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000056 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86569 -0.00005 0.00000 -0.00008 -0.00008 2.86561 R2 2.63135 -0.00012 0.00000 -0.00020 -0.00020 2.63114 R3 2.77730 0.00018 0.00000 0.00029 0.00029 2.77759 R4 2.03284 0.00008 0.00000 0.00013 0.00013 2.03296 R5 2.04694 -0.00003 0.00000 -0.00005 -0.00005 2.04689 R6 2.04716 -0.00003 0.00000 -0.00005 -0.00005 2.04712 R7 2.04970 0.00003 0.00000 0.00004 0.00004 2.04975 R8 1.79249 0.00007 0.00000 0.00011 0.00011 1.79261 R9 2.59412 -0.00514 0.00000 -0.00843 -0.00843 2.58568 R10 2.42908 0.00057 0.00000 0.00093 0.00093 2.43001 R11 2.51215 -0.00046 0.00000 -0.00075 -0.00075 2.51140 R12 2.72307 -0.00070 0.00000 -0.00115 -0.00115 2.72191 R13 2.58728 -0.00046 0.00000 -0.00075 -0.00075 2.58653 R14 2.58575 -0.00034 0.00000 -0.00056 -0.00056 2.58519 R15 2.02409 -0.00007 0.00000 -0.00012 -0.00012 2.02397 R16 2.64826 -0.00560 0.00000 -0.00919 -0.00918 2.63908 R17 2.29971 -0.03050 0.00000 -0.05000 -0.05000 2.24971 R18 2.54587 -0.00046 0.00000 -0.00076 -0.00076 2.54511 R19 1.88192 0.00007 0.00000 0.00012 0.00012 1.88204 R20 2.64061 0.00008 0.00000 0.00013 0.00013 2.64074 R21 2.57104 0.00023 0.00000 0.00037 0.00037 2.57142 R22 2.62045 -0.00004 0.00000 -0.00006 -0.00006 2.62038 R23 2.62093 -0.00006 0.00000 -0.00009 -0.00009 2.62084 R24 2.60742 -0.00006 0.00000 -0.00010 -0.00010 2.60732 R25 2.61697 0.00001 0.00000 0.00002 0.00002 2.61699 R26 2.02871 -0.00000 0.00000 -0.00000 -0.00000 2.02871 R27 2.61628 -0.00001 0.00000 -0.00002 -0.00002 2.61626 R28 2.56935 -0.00008 0.00000 -0.00014 -0.00014 2.56921 R29 2.61583 0.00002 0.00000 0.00003 0.00003 2.61586 R30 2.03011 -0.00001 0.00000 -0.00001 -0.00001 2.03010 R31 2.02916 -0.00001 0.00000 -0.00002 -0.00002 2.02915 R32 2.68533 0.00007 0.00000 0.00011 0.00011 2.68544 R33 2.88136 0.00001 0.00000 0.00001 0.00001 2.88137 R34 2.04917 0.00000 0.00000 0.00000 0.00000 2.04917 R35 2.05029 -0.00001 0.00000 -0.00001 -0.00001 2.05028 R36 2.73938 -0.00003 0.00000 -0.00005 -0.00005 2.73932 R37 2.04777 -0.00000 0.00000 -0.00000 -0.00000 2.04777 R38 2.04915 0.00000 0.00000 0.00001 0.00001 2.04915 R39 1.89277 -0.00001 0.00000 -0.00001 -0.00001 1.89276 R40 1.89256 -0.00001 0.00000 -0.00001 -0.00001 1.89255 A1 1.88231 0.00007 0.00000 0.00012 0.00012 1.88243 A2 1.95668 -0.00006 0.00000 -0.00009 -0.00009 1.95659 A3 1.92316 0.00006 0.00000 0.00009 0.00009 1.92326 A4 1.91584 -0.00007 0.00000 -0.00011 -0.00011 1.91573 A5 1.94818 0.00005 0.00000 0.00008 0.00008 1.94826 A6 1.83860 -0.00006 0.00000 -0.00009 -0.00009 1.83851 A7 1.91082 -0.00005 0.00000 -0.00008 -0.00008 1.91074 A8 1.91874 -0.00002 0.00000 -0.00003 -0.00003 1.91871 A9 1.93870 -0.00000 0.00000 -0.00000 -0.00000 1.93869 A10 1.90238 0.00006 0.00000 0.00009 0.00009 1.90247 A11 1.89009 -0.00002 0.00000 -0.00003 -0.00003 1.89006 A12 1.90254 0.00003 0.00000 0.00006 0.00006 1.90260 A13 1.91182 0.00002 0.00000 0.00003 0.00003 1.91185 A14 2.10946 -0.00093 0.00000 -0.00153 -0.00153 2.10793 A15 2.03342 -0.00060 0.00000 -0.00098 -0.00098 2.03244 A16 2.11896 0.00036 0.00000 0.00059 0.00059 2.11955 A17 2.13081 0.00024 0.00000 0.00039 0.00039 2.13119 A18 2.10727 -0.00049 0.00000 -0.00080 -0.00080 2.10646 A19 2.13527 0.00035 0.00000 0.00057 0.00057 2.13583 A20 2.04042 0.00014 0.00000 0.00024 0.00024 2.04066 A21 2.07435 0.00079 0.00000 0.00130 0.00130 2.07565 A22 2.08446 -0.00046 0.00000 -0.00075 -0.00075 2.08371 A23 2.11995 -0.00031 0.00000 -0.00051 -0.00051 2.11944 A24 2.04313 0.00271 0.00000 0.00445 0.00445 2.04758 A25 2.14562 -0.00055 0.00000 -0.00090 -0.00090 2.14472 A26 2.09443 -0.00216 0.00000 -0.00355 -0.00355 2.09088 A27 2.15142 -0.00037 0.00000 -0.00061 -0.00061 2.15081 A28 2.09153 0.00016 0.00000 0.00027 0.00027 2.09181 A29 2.04015 0.00021 0.00000 0.00034 0.00034 2.04050 A30 2.06217 0.00010 0.00000 0.00017 0.00017 2.06233 A31 2.12187 -0.00014 0.00000 -0.00022 -0.00022 2.12164 A32 2.08490 0.00009 0.00000 0.00015 0.00015 2.08505 A33 2.07323 -0.00018 0.00000 -0.00030 -0.00030 2.07293 A34 2.08836 -0.00005 0.00000 -0.00008 -0.00008 2.08827 A35 2.11072 0.00001 0.00000 0.00002 0.00002 2.11074 A36 2.08404 0.00004 0.00000 0.00007 0.00007 2.08411 A37 2.11095 -0.00007 0.00000 -0.00011 -0.00011 2.11084 A38 2.06431 0.00005 0.00000 0.00008 0.00008 2.06439 A39 2.10783 0.00002 0.00000 0.00004 0.00004 2.10787 A40 2.08318 -0.00004 0.00000 -0.00006 -0.00006 2.08311 A41 2.07519 0.00002 0.00000 0.00003 0.00003 2.07522 A42 2.12476 0.00002 0.00000 0.00003 0.00003 2.12479 A43 2.09836 -0.00003 0.00000 -0.00006 -0.00006 2.09830 A44 2.05098 -0.00005 0.00000 -0.00008 -0.00008 2.05091 A45 2.13382 0.00008 0.00000 0.00012 0.00012 2.13394 A46 2.10392 0.00001 0.00000 0.00002 0.00002 2.10394 A47 2.08755 -0.00000 0.00000 -0.00001 -0.00001 2.08754 A48 2.09164 -0.00000 0.00000 -0.00001 -0.00001 2.09163 A49 2.08888 -0.00000 0.00000 -0.00000 -0.00000 2.08888 A50 2.08114 0.00001 0.00000 0.00002 0.00002 2.08116 A51 2.11309 -0.00001 0.00000 -0.00002 -0.00002 2.11308 A52 2.06268 0.00007 0.00000 0.00012 0.00012 2.06280 A53 1.92514 -0.00003 0.00000 -0.00004 -0.00004 1.92510 A54 1.92035 -0.00004 0.00000 -0.00007 -0.00007 1.92028 A55 1.87461 0.00002 0.00000 0.00003 0.00003 1.87464 A56 1.93867 -0.00004 0.00000 -0.00006 -0.00006 1.93860 A57 1.91861 0.00005 0.00000 0.00008 0.00008 1.91869 A58 1.88495 0.00004 0.00000 0.00007 0.00007 1.88502 A59 1.99500 0.00001 0.00000 0.00001 0.00001 1.99502 A60 1.89698 0.00003 0.00000 0.00004 0.00004 1.89702 A61 1.91246 -0.00004 0.00000 -0.00006 -0.00006 1.91240 A62 1.89830 0.00002 0.00000 0.00003 0.00003 1.89833 A63 1.89309 0.00001 0.00000 0.00001 0.00001 1.89310 A64 1.86355 -0.00003 0.00000 -0.00004 -0.00004 1.86350 A65 1.95242 0.00004 0.00000 0.00007 0.00007 1.95249 A66 1.94942 0.00005 0.00000 0.00008 0.00008 1.94949 A67 1.88009 0.00007 0.00000 0.00011 0.00011 1.88020 D1 1.03915 0.00010 0.00000 0.00017 0.00017 1.03932 D2 3.12851 0.00013 0.00000 0.00021 0.00021 3.12872 D3 -1.04741 0.00016 0.00000 0.00026 0.00026 -1.04714 D4 -3.13298 0.00003 0.00000 0.00005 0.00005 -3.13293 D5 -1.04362 0.00006 0.00000 0.00010 0.00010 -1.04352 D6 1.06364 0.00009 0.00000 0.00015 0.00015 1.06379 D7 -1.09127 -0.00004 0.00000 -0.00006 -0.00006 -1.09134 D8 0.99809 -0.00001 0.00000 -0.00001 -0.00001 0.99807 D9 3.10535 0.00002 0.00000 0.00004 0.00004 3.10539 D10 -2.92999 0.00006 0.00000 0.00010 0.00010 -2.92989 D11 1.21682 0.00013 0.00000 0.00021 0.00021 1.21702 D12 -0.81509 0.00021 0.00000 0.00034 0.00034 -0.81474 D13 -1.25450 -0.00052 0.00000 -0.00085 -0.00085 -1.25535 D14 1.78768 -0.00024 0.00000 -0.00039 -0.00039 1.78729 D15 0.83708 -0.00051 0.00000 -0.00083 -0.00083 0.83625 D16 -2.40392 -0.00023 0.00000 -0.00038 -0.00038 -2.40430 D17 2.93688 -0.00052 0.00000 -0.00085 -0.00085 2.93602 D18 -0.30413 -0.00024 0.00000 -0.00040 -0.00040 -0.30453 D19 0.04808 -0.00011 0.00000 -0.00018 -0.00018 0.04790 D20 -3.09829 -0.00013 0.00000 -0.00022 -0.00022 -3.09851 D21 -0.00598 0.00012 0.00000 0.00020 0.00020 -0.00578 D22 -3.13391 -0.00004 0.00000 -0.00006 -0.00006 -3.13397 D23 0.00133 0.00002 0.00000 0.00004 0.00004 0.00137 D24 -3.11629 -0.00001 0.00000 -0.00002 -0.00002 -3.11631 D25 3.14109 0.00013 0.00000 0.00021 0.00021 3.14130 D26 0.02346 0.00009 0.00000 0.00015 0.00015 0.02361 D27 -0.02025 -0.00000 0.00000 -0.00001 -0.00001 -0.02026 D28 3.10805 0.00015 0.00000 0.00025 0.00025 3.10830 D29 3.12319 -0.00011 0.00000 -0.00018 -0.00018 3.12301 D30 -0.03169 0.00005 0.00000 0.00008 0.00008 -0.03161 D31 -3.13471 -0.00023 0.00000 -0.00037 -0.00037 -3.13509 D32 0.00494 -0.00012 0.00000 -0.00020 -0.00020 0.00474 D33 3.08243 0.00014 0.00000 0.00023 0.00023 3.08266 D34 0.04235 -0.00013 0.00000 -0.00022 -0.00022 0.04213 D35 -0.08187 0.00018 0.00000 0.00029 0.00029 -0.08157 D36 -3.12195 -0.00010 0.00000 -0.00016 -0.00016 -3.12211 D37 -3.10632 -0.00025 0.00000 -0.00041 -0.00041 -3.10673 D38 0.03990 -0.00023 0.00000 -0.00038 -0.00038 0.03952 D39 -0.06682 0.00010 0.00000 0.00016 0.00016 -0.06666 D40 3.07940 0.00012 0.00000 0.00019 0.00019 3.07959 D41 -0.14391 0.00039 0.00000 0.00064 0.00064 -0.14327 D42 -3.10385 0.00002 0.00000 0.00003 0.00003 -3.10382 D43 3.01049 0.00025 0.00000 0.00040 0.00040 3.01090 D44 0.05055 -0.00013 0.00000 -0.00021 -0.00021 0.05034 D45 -0.04406 0.00027 0.00000 0.00044 0.00044 -0.04363 D46 3.11048 0.00009 0.00000 0.00014 0.00014 3.11062 D47 -3.00169 -0.00011 0.00000 -0.00018 -0.00018 -3.00187 D48 0.15285 -0.00029 0.00000 -0.00047 -0.00047 0.15237 D49 0.00324 0.00025 0.00000 0.00041 0.00041 0.00366 D50 3.13039 0.00054 0.00000 0.00089 0.00089 3.13127 D51 0.01526 -0.00033 0.00000 -0.00053 -0.00053 0.01473 D52 -3.11152 -0.00062 0.00000 -0.00102 -0.00102 -3.11254 D53 -3.13908 -0.00015 0.00000 -0.00024 -0.00024 -3.13932 D54 0.01732 -0.00044 0.00000 -0.00073 -0.00073 0.01659 D55 3.12396 0.00067 0.00000 0.00110 0.00110 3.12505 D56 -0.02568 -0.00001 0.00000 -0.00002 -0.00002 -0.02570 D57 -0.00472 0.00049 0.00000 0.00080 0.00080 -0.00391 D58 3.12883 -0.00019 0.00000 -0.00031 -0.00031 3.12852 D59 3.14119 -0.00021 0.00000 -0.00035 -0.00035 3.14084 D60 0.01153 -0.00021 0.00000 -0.00035 -0.00035 0.01118 D61 -0.01482 0.00008 0.00000 0.00012 0.00012 -0.01470 D62 3.13870 0.00007 0.00000 0.00012 0.00012 3.13882 D63 -0.00028 0.00025 0.00000 0.00042 0.00042 0.00014 D64 -3.12818 -0.00003 0.00000 -0.00004 -0.00004 -3.12823 D65 3.12903 0.00025 0.00000 0.00042 0.00042 3.12945 D66 0.00112 -0.00002 0.00000 -0.00004 -0.00004 0.00108 D67 -0.01010 -0.00017 0.00000 -0.00028 -0.00028 -0.01038 D68 3.11859 -0.00024 0.00000 -0.00039 -0.00039 3.11820 D69 3.13992 0.00055 0.00000 0.00090 0.00090 3.14082 D70 -0.01456 0.00048 0.00000 0.00078 0.00078 -0.01378 D71 1.83147 0.00107 0.00000 0.00175 0.00175 1.83322 D72 -1.31835 0.00037 0.00000 0.00061 0.00061 -1.31773 D73 0.01267 -0.00021 0.00000 -0.00034 -0.00034 0.01233 D74 -3.11579 -0.00014 0.00000 -0.00022 -0.00022 -3.11601 D75 3.14054 0.00007 0.00000 0.00012 0.00012 3.14066 D76 0.01209 0.00014 0.00000 0.00023 0.00023 0.01232 D77 2.03537 0.00018 0.00000 0.00029 0.00029 2.03566 D78 -0.10942 0.00027 0.00000 0.00044 0.00044 -0.10897 D79 -2.15705 0.00023 0.00000 0.00038 0.00038 -2.15667 D80 3.03780 0.00015 0.00000 0.00024 0.00024 3.03804 D81 0.91383 0.00010 0.00000 0.00016 0.00016 0.91399 D82 -1.11661 0.00014 0.00000 0.00022 0.00022 -1.11639 D83 -1.11135 0.00005 0.00000 0.00009 0.00009 -1.11126 D84 3.04787 0.00000 0.00000 0.00001 0.00001 3.04788 D85 1.01743 0.00004 0.00000 0.00006 0.00007 1.01750 D86 0.97382 0.00011 0.00000 0.00018 0.00018 0.97401 D87 -1.15014 0.00006 0.00000 0.00010 0.00010 -1.15004 D88 3.10260 0.00010 0.00000 0.00016 0.00016 3.10277 D89 1.03383 0.00007 0.00000 0.00011 0.00011 1.03394 D90 -1.07520 -0.00009 0.00000 -0.00014 -0.00014 -1.07534 D91 -3.12612 0.00012 0.00000 0.00020 0.00020 -3.12592 D92 1.04803 -0.00003 0.00000 -0.00006 -0.00006 1.04798 D93 -1.10552 0.00010 0.00000 0.00017 0.00017 -1.10535 D94 3.06863 -0.00005 0.00000 -0.00008 -0.00008 3.06855 Item Value Threshold Converged? Maximum Force 0.030495 0.000450 NO RMS Force 0.002243 0.000300 NO Maximum Displacement 0.056973 0.001800 NO RMS Displacement 0.005084 0.001200 NO Predicted change in Energy=-4.129712D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 7.047644 -5.471272 2.398297 2 6 0 6.908550 -6.009103 3.809294 3 8 0 6.883190 -6.536716 1.517163 4 7 0 5.484884 -2.146034 1.878888 5 6 0 3.811502 -3.860449 1.741322 6 6 0 4.746496 -4.783426 1.941516 7 7 0 6.056890 -4.426000 2.104645 8 6 0 6.450268 -3.086063 2.116764 9 1 0 8.005802 -4.998181 2.273957 10 1 0 7.662016 -6.767732 3.982547 11 1 0 7.044016 -5.207419 4.525160 12 1 0 5.932679 -6.457503 3.961432 13 1 0 7.148009 -6.271543 0.645721 14 6 0 4.258339 -2.491580 1.706453 15 8 0 7.588528 -2.805490 2.323955 16 7 0 3.324655 -1.551517 1.464734 17 1 0 4.523366 -5.830765 1.962011 18 8 0 2.496120 -4.200803 1.575911 19 1 0 3.588255 -0.594750 1.548375 20 6 0 1.975077 -1.882221 1.316233 21 6 0 1.585095 -3.211945 1.366638 22 6 0 0.263820 -3.567300 1.188821 23 6 0 1.019457 -0.899799 1.103873 24 6 0 -0.682179 -2.578747 0.975120 25 1 0 -0.004355 -4.605945 1.231276 26 6 0 -0.310954 -1.245683 0.939202 27 8 0 1.442200 0.392095 1.077046 28 1 0 -1.713926 -2.849936 0.848489 29 1 0 -1.040684 -0.470845 0.797356 30 6 0 1.525262 1.045228 -0.182308 31 6 0 0.554123 2.219563 -0.234240 32 1 0 1.326125 0.338989 -0.980705 33 1 0 2.543515 1.401989 -0.296415 34 7 0 0.662672 3.031143 -1.430426 35 1 0 0.724237 2.849398 0.630991 36 1 0 -0.463605 1.852916 -0.159113 37 1 0 0.498610 2.495610 -2.260790 38 1 0 1.568299 3.450835 -1.512196 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.516418 0.000000 3 O 1.392341 2.352209 0.000000 4 N 3.710689 4.547152 4.622141 0.000000 5 C 3.674096 4.299410 4.080186 2.399656 0.000000 6 C 2.444803 3.108915 2.796347 2.739521 1.328977 7 N 1.469836 2.477371 2.341587 2.361440 2.343847 8 C 2.474943 3.408643 3.529015 1.368286 2.775557 9 H 1.075799 2.140838 2.049411 3.826990 4.378389 10 H 2.137313 1.083165 2.595777 5.524977 5.319948 11 H 2.143169 1.083287 3.292558 4.336556 4.473614 12 H 2.158515 1.084680 2.623775 4.808978 4.021563 13 H 1.929256 3.183459 0.948607 4.615897 4.259811 14 C 4.139738 4.880422 4.825846 1.285904 1.440375 15 O 2.721117 3.596072 3.882069 2.249063 3.964634 16 N 5.486043 6.181532 6.125204 2.278500 2.375855 17 H 2.586805 3.022145 2.503003 3.809025 2.106561 18 O 4.796538 5.265690 4.970545 3.639585 1.368734 19 H 6.039056 6.741760 6.794448 2.472432 3.279002 20 C 6.307383 6.898236 6.767146 3.564396 2.732498 21 C 6.000693 6.490750 6.256722 4.075159 2.349007 22 C 7.149000 7.548623 7.262320 5.454878 3.602394 23 C 7.675476 8.252617 8.144261 4.700403 4.119138 24 C 8.375100 8.798809 8.555357 6.247936 4.735293 25 H 7.200099 7.510212 7.158763 6.049984 3.921311 26 C 8.610082 9.113113 8.949009 5.940149 4.947226 27 O 8.218624 8.849943 8.820799 4.840284 4.913144 28 H 9.275690 9.648513 9.378160 7.306166 5.687587 29 H 9.643045 10.145659 10.005033 6.823416 5.993680 30 C 8.923060 9.730172 9.438297 5.487375 5.743946 31 C 10.404086 11.155261 10.945178 6.916368 7.174950 32 H 8.826809 9.716266 9.186709 5.625645 5.587648 33 H 8.648143 9.530722 9.227398 5.096279 5.783893 34 N 11.301241 12.173401 11.786732 7.810791 8.213961 35 H 10.599169 11.261455 11.261311 7.012513 7.469008 36 H 10.798284 11.485132 11.277022 7.451817 7.384493 37 H 11.316719 12.258196 11.688400 7.971494 8.209241 38 H 11.176724 12.096568 11.712226 7.626534 8.310969 6 7 8 9 10 6 C 0.000000 7 N 1.368026 0.000000 8 C 2.411347 1.396541 0.000000 9 H 3.283247 2.038214 2.469938 0.000000 10 H 4.074743 3.403917 4.301647 2.483702 0.000000 11 H 3.483329 2.728355 3.263902 2.456975 1.763783 12 H 2.879170 2.755011 3.877796 3.045493 1.757070 13 H 3.108189 2.593266 3.577442 2.237948 3.412449 14 C 2.355018 2.671202 2.307882 4.544072 5.920396 15 O 3.483624 2.240550 1.190497 2.232602 4.296008 16 N 3.562891 4.017119 3.542518 5.869197 7.236089 17 H 1.071040 2.084564 3.357126 3.594144 3.848584 18 O 2.353149 3.606848 4.143725 5.610675 6.250401 19 H 4.363610 4.591521 3.836772 6.279442 7.786297 20 C 4.060632 4.873767 4.702916 6.855369 7.957306 21 C 3.576940 4.692071 4.924271 6.726020 7.511030 22 C 4.705305 5.927542 6.274138 7.947529 8.531177 23 C 5.447479 6.229877 5.941330 8.183816 9.318958 24 C 5.938438 7.078363 7.241031 9.111622 9.809068 25 H 4.806925 6.126487 6.690015 8.087253 8.427103 26 C 6.252844 7.212635 7.105475 9.221239 10.164803 27 O 6.200944 6.750212 6.185414 8.577211 9.919233 28 H 6.831556 8.027920 8.265492 10.055846 10.633896 29 H 7.307456 8.229691 8.043293 10.223308 11.204161 30 C 6.990006 7.463253 6.827077 9.195294 10.772563 31 C 8.446998 8.939482 8.272933 10.673069 12.209624 32 H 6.817437 7.389495 6.897980 9.148568 10.736986 33 H 6.936918 7.216256 6.420963 8.798044 10.547650 34 N 9.440080 9.859173 9.137781 11.494088 13.202615 35 H 8.726743 9.140036 8.380014 10.830744 12.322942 36 H 8.694759 9.330929 8.796293 11.161910 12.549687 37 H 9.417445 9.892430 9.259605 11.535977 13.270386 38 H 9.477981 9.760815 8.929390 11.276625 13.105140 11 12 13 14 15 11 H 0.000000 12 H 1.765097 0.000000 13 H 4.024079 3.536318 0.000000 14 C 4.804256 4.859720 4.874778 0.000000 15 O 3.303188 4.331323 3.876086 3.401471 0.000000 16 N 6.046939 6.091304 6.129230 1.346816 4.526734 17 H 3.648557 2.525202 2.969117 3.359420 4.321865 18 O 5.513139 4.753246 5.176223 2.458434 5.332831 19 H 6.486928 6.759514 6.761110 2.017911 4.635847 20 C 6.859176 6.602491 6.817254 2.395177 5.777435 21 C 6.614983 6.013991 6.389591 2.789378 6.092854 22 C 7.732542 6.940937 7.416194 4.169088 7.451189 23 C 8.158192 7.949431 8.162394 3.658855 6.947874 24 C 8.899819 8.229165 8.663550 4.995114 8.383040 25 H 7.803267 6.791936 7.367049 4.781934 7.879560 26 C 9.091206 8.676399 8.998973 4.797851 8.170211 27 O 8.638541 8.683379 8.783300 4.079507 7.039651 28 H 9.786582 9.009746 9.501706 6.044210 9.418845 29 H 10.084346 9.720043 10.036223 5.743646 9.068868 30 C 9.576663 9.637783 9.264774 4.852436 7.607403 31 C 10.951285 11.037391 10.786683 6.299395 9.015452 32 H 9.683566 9.583180 8.957607 4.881682 7.747659 33 H 9.337364 9.559671 8.998449 4.702338 7.072579 34 N 12.002685 12.119385 11.528657 7.298582 9.804547 35 H 10.955202 11.173097 11.156012 6.494039 9.053307 36 H 11.320561 11.267404 11.162045 6.682196 9.628251 37 H 12.174896 12.182092 11.380917 7.399097 9.969377 38 H 11.891109 12.131923 11.415533 7.273810 9.492145 16 17 18 19 20 16 N 0.000000 17 H 4.471707 0.000000 18 O 2.778047 2.629748 0.000000 19 H 0.995933 5.334921 3.767908 0.000000 20 C 1.397418 4.743607 2.390552 2.076972 0.000000 21 C 2.406806 3.980719 1.360736 3.300816 1.386648 22 C 3.675353 4.885164 2.352515 4.474058 2.405021 23 C 2.422580 6.109681 3.646913 2.624759 1.386888 24 C 4.165291 6.216693 3.618508 4.743572 2.768125 25 H 4.523975 4.747043 2.556422 5.394172 3.368092 26 C 3.686105 6.740902 4.125263 3.999830 2.402763 27 O 2.733417 7.000053 4.738599 2.408645 2.348123 28 H 5.239557 7.002078 4.480901 5.804208 3.842396 29 H 4.546364 7.813054 5.198818 4.691105 3.369871 30 C 3.562814 7.801667 5.617360 3.152893 3.319325 31 C 4.978293 9.240465 6.947596 4.506000 4.609524 32 H 3.680802 7.546376 5.339932 3.519282 3.260496 33 H 3.526333 7.831541 5.907548 2.912336 3.702673 34 N 6.038947 10.244365 8.043670 5.529864 5.779938 35 H 5.179319 9.568188 7.330605 4.572346 4.941900 36 H 5.345835 9.402553 6.958289 5.032312 4.698411 37 H 6.184278 10.166574 7.971967 5.797065 5.842983 38 H 6.080330 10.341694 8.303301 5.460226 6.050368 21 22 23 24 25 21 C 0.000000 22 C 1.379733 0.000000 23 C 2.394787 2.773763 0.000000 24 C 2.386369 1.384854 2.393952 0.000000 25 H 2.118470 1.073548 3.847069 2.152811 0.000000 26 C 2.764758 2.404700 1.384466 1.384254 3.386838 27 O 3.618478 4.132539 1.359567 3.653666 5.205451 28 H 3.359028 2.131178 3.367438 1.074282 2.480469 29 H 3.838284 3.382752 2.126532 2.145548 4.285011 30 C 4.530600 4.974600 2.386050 4.398367 6.022766 31 C 5.755605 5.966335 3.426004 5.100468 7.003370 32 H 4.264529 4.592867 2.444199 4.046198 5.578119 33 H 4.997269 5.665401 3.095447 5.279031 6.702295 34 N 6.902939 7.110484 4.690658 6.250291 8.115091 35 H 6.166208 6.457334 3.790416 5.617935 7.514874 36 H 5.672557 5.632478 3.372247 4.579726 6.622762 37 H 6.849442 6.979528 4.808434 6.133064 7.929665 38 H 7.258140 7.632258 5.106179 6.899801 8.655148 26 27 28 29 30 26 C 0.000000 27 O 2.403095 0.000000 28 H 2.133117 4.530357 0.000000 29 H 1.073778 2.643408 2.473043 0.000000 30 C 3.142888 1.421075 5.169834 3.137244 0.000000 31 C 3.759421 2.418220 5.658283 3.293311 1.524753 32 H 2.979472 2.061706 4.770441 3.069058 1.084374 33 H 4.084716 2.029575 6.124988 4.189311 1.084960 34 N 4.985411 3.722855 6.740086 4.486463 2.499144 35 H 4.235127 2.598610 6.202770 3.763859 2.134977 36 H 3.291035 2.700774 4.969444 2.578316 2.146740 37 H 4.989249 4.056634 6.567937 4.530070 2.734540 38 H 5.621229 4.009484 7.486357 5.245988 2.749072 31 32 33 34 35 31 C 0.000000 32 H 2.165585 0.000000 33 H 2.151737 1.755067 0.000000 34 N 1.449588 2.808935 2.734537 0.000000 35 H 1.083631 3.043351 2.502967 2.070329 0.000000 36 H 1.084364 2.483974 3.043840 2.067113 1.740176 37 H 2.046017 2.640911 3.039146 1.001606 2.922066 38 H 2.043955 3.166183 2.574284 1.001493 2.380633 36 37 38 36 H 0.000000 37 H 2.399158 0.000000 38 H 2.917673 1.617740 0.000000 Stoichiometry C14H16N4O4 Framework group C1[X(C14H16N4O4)] Deg. of freedom 108 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.869299 -0.393286 0.269565 2 6 0 5.518898 0.242542 -0.944217 3 8 0 5.224075 0.358420 1.386563 4 7 0 1.426520 -1.641673 -0.328776 5 6 0 1.372869 0.720803 0.088562 6 6 0 2.691072 0.716778 0.257388 7 7 0 3.405258 -0.445066 0.149898 8 6 0 2.787490 -1.651155 -0.187798 9 1 0 5.183433 -1.417764 0.364994 10 1 0 6.594349 0.250962 -0.815449 11 1 0 5.274581 -0.325261 -1.833836 12 1 0 5.183656 1.265793 -1.074988 13 1 0 4.991500 -0.115368 2.174783 14 6 0 0.759944 -0.548870 -0.206282 15 8 0 3.445777 -2.632048 -0.335417 16 7 0 -0.580144 -0.562444 -0.340046 17 1 0 3.240596 1.602903 0.502199 18 8 0 0.643216 1.874121 0.192954 19 1 0 -1.012647 -1.402578 -0.654688 20 6 0 -1.335280 0.610528 -0.258297 21 6 0 -0.704811 1.814422 0.017279 22 6 0 -1.431947 2.980871 0.136996 23 6 0 -2.710755 0.586693 -0.434250 24 6 0 -2.805214 2.945782 -0.038292 25 1 0 -0.913398 3.895631 0.353391 26 6 0 -3.446929 1.754629 -0.330722 27 8 0 -3.286830 -0.611611 -0.718203 28 1 0 -3.373860 3.853698 0.041786 29 1 0 -4.508125 1.721745 -0.491283 30 6 0 -4.010519 -1.269628 0.312691 31 6 0 -5.480699 -1.396506 -0.071160 32 1 0 -3.896615 -0.732141 1.247571 33 1 0 -3.574364 -2.255222 0.437238 34 7 0 -6.275064 -2.174961 0.858517 35 1 0 -5.545411 -1.852650 -1.051976 36 1 0 -5.920596 -0.408990 -0.155710 37 1 0 -6.259479 -1.784322 1.780674 38 1 0 -5.950024 -3.120099 0.922176 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6073821 0.1329634 0.1136148 Standard basis: 6-31G(d) (6D, 7F) There are 362 symmetry adapted cartesian basis functions of A symmetry. There are 362 symmetry adapted basis functions of A symmetry. 362 basis functions, 680 primitive gaussians, 362 cartesian basis functions 80 alpha electrons 80 beta electrons nuclear repulsion energy 1792.4510956337 Hartrees. NAtoms= 38 NActive= 38 NUniq= 38 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 362 RedAO= T EigKep= 2.95D-04 NBF= 362 NBsUse= 362 1.00D-06 EigRej= -1.00D+00 NBFU= 362 Initial guess from the checkpoint file: "gau.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000253 -0.000010 0.000211 Ang= -0.04 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1056.70397191 A.U. after 12 cycles NFock= 12 Conv=0.44D-08 -V/T= 2.0013 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000084715 0.000027881 -0.000461428 2 6 0.000294000 0.000276751 0.000138920 3 8 -0.000462771 -0.000125595 0.000119198 4 7 -0.003107638 0.001226078 -0.000239137 5 6 0.000010767 -0.000108620 0.000175868 6 6 0.000187700 -0.000434069 -0.000737647 7 7 -0.001730725 -0.002383577 0.001285079 8 6 -0.012317382 -0.003121542 -0.002177914 9 1 0.000007158 -0.000232538 -0.000463184 10 1 0.000025319 0.000000611 0.000041501 11 1 -0.000115625 0.000023933 0.000008970 12 1 0.000051727 -0.000111963 -0.000071032 13 1 0.000144036 -0.000064102 0.000067962 14 6 0.000735269 0.000373012 -0.000923692 15 8 0.016953384 0.004594243 0.003095546 16 7 -0.000566247 0.000208527 0.002011596 17 1 -0.000061409 -0.000028561 0.000012947 18 8 -0.000265938 0.000003886 -0.000638658 19 1 0.000096224 -0.000019682 -0.000622385 20 6 0.000055183 0.000071310 0.000086163 21 6 0.000193550 -0.000161688 -0.000430889 22 6 -0.000127201 0.000060732 0.000588132 23 6 0.000262488 -0.000186353 -0.002129701 24 6 -0.000139270 0.000057152 0.000949355 25 1 0.000030448 -0.000016347 -0.000199717 26 6 -0.000013530 0.000016104 0.000159825 27 8 0.000237373 -0.000161187 0.000481533 28 1 0.000013998 -0.000006569 -0.000139816 29 1 0.000001780 -0.000013312 -0.000129450 30 6 -0.000261025 0.000241613 0.000019120 31 6 0.000067637 0.000111591 0.000006963 32 1 -0.000132704 0.000052717 -0.000012661 33 1 0.000044047 -0.000093919 0.000097899 34 7 0.000184866 -0.000243066 -0.000147237 35 1 -0.000005535 0.000056608 -0.000037792 36 1 0.000017704 -0.000020399 0.000141045 37 1 -0.000179614 0.000041279 0.000017081 38 1 -0.000043329 0.000089059 0.000057637 ------------------------------------------------------------------- Cartesian Forces: Max 0.016953384 RMS 0.002138738 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017830985 RMS 0.001317956 Search for a local minimum. Step number 62 out of a maximum of 211 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 24 25 26 27 28 29 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 31 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 -1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 -1 0 1 1 1 1 0 1 1 1 1 0 ITU= 1 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00555359 RMS(Int)= 0.00000454 Iteration 2 RMS(Cart)= 0.00000869 RMS(Int)= 0.00000057 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000057 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86561 0.00002 0.00000 0.00005 0.00005 2.86567 R2 2.63114 0.00006 0.00000 0.00018 0.00018 2.63132 R3 2.77759 -0.00007 0.00000 -0.00020 -0.00020 2.77738 R4 2.03296 -0.00004 0.00000 -0.00012 -0.00012 2.03285 R5 2.04689 0.00002 0.00000 0.00007 0.00007 2.04695 R6 2.04712 0.00001 0.00000 0.00003 0.00003 2.04714 R7 2.04975 -0.00001 0.00000 -0.00003 -0.00003 2.04972 R8 1.79261 -0.00004 0.00000 -0.00011 -0.00011 1.79250 R9 2.58568 0.00299 0.00000 0.00840 0.00840 2.59408 R10 2.43001 -0.00032 0.00000 -0.00090 -0.00090 2.42911 R11 2.51140 0.00027 0.00000 0.00077 0.00077 2.51217 R12 2.72191 0.00041 0.00000 0.00114 0.00114 2.72306 R13 2.58653 0.00028 0.00000 0.00077 0.00077 2.58731 R14 2.58519 0.00019 0.00000 0.00052 0.00052 2.58572 R15 2.02397 0.00004 0.00000 0.00011 0.00011 2.02409 R16 2.63908 0.00326 0.00000 0.00914 0.00914 2.64822 R17 2.24971 0.01783 0.00000 0.05000 0.05000 2.29971 R18 2.54511 0.00025 0.00000 0.00070 0.00070 2.54581 R19 1.88204 -0.00005 0.00000 -0.00013 -0.00013 1.88191 R20 2.64074 -0.00006 0.00000 -0.00016 -0.00016 2.64058 R21 2.57142 -0.00014 0.00000 -0.00039 -0.00039 2.57103 R22 2.62038 0.00002 0.00000 0.00006 0.00006 2.62044 R23 2.62084 0.00003 0.00000 0.00009 0.00009 2.62093 R24 2.60732 0.00004 0.00000 0.00010 0.00010 2.60742 R25 2.61699 -0.00001 0.00000 -0.00003 -0.00003 2.61697 R26 2.02871 0.00000 0.00000 0.00000 0.00000 2.02871 R27 2.61626 0.00001 0.00000 0.00003 0.00003 2.61629 R28 2.56921 0.00004 0.00000 0.00010 0.00010 2.56931 R29 2.61586 -0.00001 0.00000 -0.00003 -0.00003 2.61583 R30 2.03010 0.00000 0.00000 0.00001 0.00001 2.03011 R31 2.02915 0.00001 0.00000 0.00002 0.00002 2.02916 R32 2.68544 -0.00004 0.00000 -0.00010 -0.00010 2.68534 R33 2.88137 -0.00000 0.00000 -0.00000 -0.00000 2.88136 R34 2.04917 -0.00000 0.00000 -0.00000 -0.00000 2.04917 R35 2.05028 0.00000 0.00000 0.00000 0.00000 2.05028 R36 2.73932 -0.00001 0.00000 -0.00002 -0.00002 2.73931 R37 2.04777 0.00000 0.00000 0.00001 0.00001 2.04777 R38 2.04915 0.00000 0.00000 0.00000 0.00000 2.04915 R39 1.89276 -0.00001 0.00000 -0.00002 -0.00002 1.89274 R40 1.89255 -0.00001 0.00000 -0.00002 -0.00002 1.89253 A1 1.88243 -0.00004 0.00000 -0.00011 -0.00011 1.88232 A2 1.95659 -0.00003 0.00000 -0.00007 -0.00007 1.95651 A3 1.92326 0.00001 0.00000 0.00004 0.00004 1.92330 A4 1.91573 0.00003 0.00000 0.00009 0.00009 1.91582 A5 1.94826 -0.00001 0.00000 -0.00003 -0.00003 1.94823 A6 1.83851 0.00003 0.00000 0.00009 0.00009 1.83860 A7 1.91074 0.00005 0.00000 0.00013 0.00013 1.91087 A8 1.91871 0.00003 0.00000 0.00008 0.00008 1.91879 A9 1.93869 -0.00007 0.00000 -0.00019 -0.00019 1.93851 A10 1.90247 0.00000 0.00000 0.00001 0.00001 1.90248 A11 1.89006 -0.00003 0.00000 -0.00008 -0.00008 1.88998 A12 1.90260 0.00002 0.00000 0.00005 0.00005 1.90265 A13 1.91185 0.00000 0.00000 0.00001 0.00001 1.91187 A14 2.10793 0.00054 0.00000 0.00151 0.00151 2.10944 A15 2.03244 0.00036 0.00000 0.00101 0.00100 2.03344 A16 2.11955 -0.00022 0.00000 -0.00062 -0.00061 2.11894 A17 2.13119 -0.00014 0.00000 -0.00039 -0.00039 2.13080 A18 2.10646 0.00027 0.00000 0.00077 0.00076 2.10723 A19 2.13583 -0.00019 0.00000 -0.00054 -0.00053 2.13530 A20 2.04066 -0.00008 0.00000 -0.00023 -0.00023 2.04043 A21 2.07565 -0.00041 0.00000 -0.00116 -0.00116 2.07449 A22 2.08371 0.00024 0.00000 0.00068 0.00068 2.08439 A23 2.11944 0.00020 0.00000 0.00055 0.00055 2.11999 A24 2.04758 -0.00158 0.00000 -0.00442 -0.00442 2.04315 A25 2.14472 0.00034 0.00000 0.00094 0.00094 2.14566 A26 2.09088 0.00124 0.00000 0.00348 0.00348 2.09436 A27 2.15081 0.00022 0.00000 0.00060 0.00060 2.15141 A28 2.09181 -0.00009 0.00000 -0.00024 -0.00024 2.09156 A29 2.04050 -0.00013 0.00000 -0.00035 -0.00035 2.04014 A30 2.06233 -0.00000 0.00000 -0.00001 -0.00001 2.06232 A31 2.12164 0.00010 0.00000 0.00027 0.00027 2.12192 A32 2.08505 -0.00004 0.00000 -0.00010 -0.00010 2.08495 A33 2.07293 0.00011 0.00000 0.00030 0.00030 2.07322 A34 2.08827 0.00003 0.00000 0.00008 0.00008 2.08836 A35 2.11074 -0.00001 0.00000 -0.00002 -0.00002 2.11072 A36 2.08411 -0.00002 0.00000 -0.00006 -0.00006 2.08405 A37 2.11084 0.00004 0.00000 0.00011 0.00011 2.11095 A38 2.06439 -0.00003 0.00000 -0.00007 -0.00007 2.06432 A39 2.10787 -0.00001 0.00000 -0.00002 -0.00002 2.10784 A40 2.08311 0.00002 0.00000 0.00005 0.00005 2.08316 A41 2.07522 -0.00001 0.00000 -0.00003 -0.00003 2.07519 A42 2.12479 -0.00001 0.00000 -0.00002 -0.00002 2.12477 A43 2.09830 0.00002 0.00000 0.00005 0.00005 2.09835 A44 2.05091 -0.00003 0.00000 -0.00009 -0.00010 2.05081 A45 2.13394 0.00001 0.00000 0.00003 0.00003 2.13397 A46 2.10394 -0.00000 0.00000 -0.00000 -0.00000 2.10394 A47 2.08754 0.00001 0.00000 0.00002 0.00002 2.08756 A48 2.09163 -0.00000 0.00000 -0.00001 -0.00001 2.09162 A49 2.08888 -0.00000 0.00000 -0.00000 -0.00000 2.08887 A50 2.08116 0.00002 0.00000 0.00005 0.00005 2.08120 A51 2.11308 -0.00002 0.00000 -0.00004 -0.00004 2.11303 A52 2.06280 0.00003 0.00000 0.00009 0.00009 2.06289 A53 1.92510 -0.00002 0.00000 -0.00007 -0.00007 1.92503 A54 1.92028 -0.00004 0.00000 -0.00010 -0.00010 1.92018 A55 1.87464 0.00002 0.00000 0.00005 0.00005 1.87469 A56 1.93860 -0.00003 0.00000 -0.00010 -0.00010 1.93850 A57 1.91869 0.00004 0.00000 0.00012 0.00012 1.91881 A58 1.88502 0.00004 0.00000 0.00011 0.00011 1.88513 A59 1.99502 0.00001 0.00000 0.00003 0.00003 1.99504 A60 1.89702 0.00003 0.00000 0.00007 0.00007 1.89709 A61 1.91240 -0.00003 0.00000 -0.00009 -0.00009 1.91231 A62 1.89833 0.00002 0.00000 0.00004 0.00004 1.89838 A63 1.89310 0.00001 0.00000 0.00002 0.00002 1.89312 A64 1.86350 -0.00002 0.00000 -0.00007 -0.00007 1.86343 A65 1.95249 0.00003 0.00000 0.00009 0.00009 1.95259 A66 1.94949 0.00004 0.00000 0.00011 0.00011 1.94961 A67 1.88020 0.00007 0.00000 0.00019 0.00019 1.88040 D1 1.03932 0.00002 0.00000 0.00005 0.00005 1.03937 D2 3.12872 0.00007 0.00000 0.00020 0.00020 3.12892 D3 -1.04714 0.00007 0.00000 0.00019 0.00019 -1.04696 D4 -3.13293 0.00002 0.00000 0.00005 0.00005 -3.13288 D5 -1.04352 0.00007 0.00000 0.00019 0.00019 -1.04334 D6 1.06379 0.00006 0.00000 0.00018 0.00018 1.06397 D7 -1.09134 0.00005 0.00000 0.00014 0.00014 -1.09120 D8 0.99807 0.00010 0.00000 0.00028 0.00028 0.99835 D9 3.10539 0.00010 0.00000 0.00027 0.00027 3.10566 D10 -2.92989 0.00009 0.00000 0.00024 0.00024 -2.92964 D11 1.21702 0.00012 0.00000 0.00035 0.00035 1.21737 D12 -0.81474 0.00007 0.00000 0.00020 0.00020 -0.81454 D13 -1.25535 -0.00053 0.00000 -0.00148 -0.00148 -1.25683 D14 1.78729 -0.00024 0.00000 -0.00067 -0.00067 1.78662 D15 0.83625 -0.00057 0.00000 -0.00160 -0.00160 0.83465 D16 -2.40430 -0.00028 0.00000 -0.00079 -0.00079 -2.40509 D17 2.93602 -0.00055 0.00000 -0.00154 -0.00154 2.93448 D18 -0.30453 -0.00026 0.00000 -0.00073 -0.00073 -0.30525 D19 0.04790 -0.00012 0.00000 -0.00032 -0.00032 0.04758 D20 -3.09851 -0.00006 0.00000 -0.00016 -0.00016 -3.09867 D21 -0.00578 0.00005 0.00000 0.00013 0.00013 -0.00565 D22 -3.13397 -0.00012 0.00000 -0.00034 -0.00034 -3.13431 D23 0.00137 0.00004 0.00000 0.00013 0.00013 0.00150 D24 -3.11631 0.00004 0.00000 0.00012 0.00012 -3.11619 D25 3.14130 0.00010 0.00000 0.00027 0.00027 3.14157 D26 0.02361 0.00010 0.00000 0.00027 0.00027 0.02388 D27 -0.02026 -0.00005 0.00000 -0.00015 -0.00014 -0.02040 D28 3.10830 0.00011 0.00000 0.00031 0.00031 3.10861 D29 3.12301 -0.00010 0.00000 -0.00029 -0.00029 3.12272 D30 -0.03161 0.00006 0.00000 0.00016 0.00016 -0.03145 D31 -3.13509 -0.00018 0.00000 -0.00050 -0.00050 -3.13559 D32 0.00474 -0.00012 0.00000 -0.00035 -0.00035 0.00440 D33 3.08266 0.00024 0.00000 0.00068 0.00068 3.08335 D34 0.04213 -0.00005 0.00000 -0.00015 -0.00015 0.04198 D35 -0.08157 0.00024 0.00000 0.00068 0.00068 -0.08089 D36 -3.12211 -0.00005 0.00000 -0.00015 -0.00015 -3.12226 D37 -3.10673 -0.00013 0.00000 -0.00037 -0.00037 -3.10711 D38 0.03952 -0.00019 0.00000 -0.00053 -0.00053 0.03899 D39 -0.06666 0.00013 0.00000 0.00036 0.00036 -0.06630 D40 3.07959 0.00007 0.00000 0.00021 0.00021 3.07980 D41 -0.14327 0.00040 0.00000 0.00112 0.00112 -0.14215 D42 -3.10382 0.00004 0.00000 0.00011 0.00011 -3.10370 D43 3.01090 0.00024 0.00000 0.00067 0.00067 3.01157 D44 0.05034 -0.00012 0.00000 -0.00033 -0.00033 0.05001 D45 -0.04363 0.00025 0.00000 0.00070 0.00070 -0.04293 D46 3.11062 0.00008 0.00000 0.00022 0.00022 3.11084 D47 -3.00187 -0.00012 0.00000 -0.00033 -0.00033 -3.00220 D48 0.15237 -0.00029 0.00000 -0.00081 -0.00081 0.15156 D49 0.00366 0.00026 0.00000 0.00073 0.00073 0.00439 D50 3.13127 0.00052 0.00000 0.00147 0.00147 3.13274 D51 0.01473 -0.00032 0.00000 -0.00091 -0.00091 0.01382 D52 -3.11254 -0.00059 0.00000 -0.00167 -0.00167 -3.11421 D53 -3.13932 -0.00015 0.00000 -0.00043 -0.00043 -3.13976 D54 0.01659 -0.00042 0.00000 -0.00119 -0.00119 0.01540 D55 3.12505 0.00064 0.00000 0.00179 0.00179 3.12684 D56 -0.02570 -0.00001 0.00000 -0.00001 -0.00001 -0.02571 D57 -0.00391 0.00046 0.00000 0.00130 0.00130 -0.00261 D58 3.12852 -0.00018 0.00000 -0.00050 -0.00050 3.12802 D59 3.14084 -0.00019 0.00000 -0.00053 -0.00053 3.14031 D60 0.01118 -0.00020 0.00000 -0.00055 -0.00055 0.01063 D61 -0.01470 0.00008 0.00000 0.00021 0.00021 -0.01449 D62 3.13882 0.00007 0.00000 0.00019 0.00019 3.13901 D63 0.00014 0.00024 0.00000 0.00066 0.00066 0.00080 D64 -3.12823 -0.00003 0.00000 -0.00007 -0.00007 -3.12830 D65 3.12945 0.00024 0.00000 0.00069 0.00069 3.13013 D66 0.00108 -0.00002 0.00000 -0.00005 -0.00005 0.00103 D67 -0.01038 -0.00016 0.00000 -0.00045 -0.00045 -0.01083 D68 3.11820 -0.00022 0.00000 -0.00062 -0.00062 3.11758 D69 3.14082 0.00052 0.00000 0.00144 0.00144 -3.14092 D70 -0.01378 0.00045 0.00000 0.00127 0.00127 -0.01251 D71 1.83322 0.00104 0.00000 0.00292 0.00292 1.83614 D72 -1.31773 0.00039 0.00000 0.00108 0.00108 -1.31665 D73 0.01233 -0.00020 0.00000 -0.00055 -0.00055 0.01178 D74 -3.11601 -0.00013 0.00000 -0.00037 -0.00037 -3.11638 D75 3.14066 0.00007 0.00000 0.00019 0.00019 3.14086 D76 0.01232 0.00013 0.00000 0.00037 0.00037 0.01269 D77 2.03566 0.00018 0.00000 0.00051 0.00051 2.03618 D78 -0.10897 0.00027 0.00000 0.00075 0.00075 -0.10822 D79 -2.15667 0.00023 0.00000 0.00065 0.00065 -2.15602 D80 3.03804 0.00014 0.00000 0.00040 0.00040 3.03844 D81 0.91399 0.00010 0.00000 0.00027 0.00027 0.91427 D82 -1.11639 0.00013 0.00000 0.00037 0.00037 -1.11602 D83 -1.11126 0.00005 0.00000 0.00015 0.00015 -1.11111 D84 3.04788 0.00001 0.00000 0.00003 0.00003 3.04791 D85 1.01750 0.00004 0.00000 0.00012 0.00012 1.01762 D86 0.97401 0.00011 0.00000 0.00031 0.00031 0.97431 D87 -1.15004 0.00006 0.00000 0.00018 0.00018 -1.14985 D88 3.10277 0.00010 0.00000 0.00028 0.00028 3.10304 D89 1.03394 0.00006 0.00000 0.00018 0.00018 1.03412 D90 -1.07534 -0.00008 0.00000 -0.00022 -0.00022 -1.07556 D91 -3.12592 0.00011 0.00000 0.00032 0.00032 -3.12560 D92 1.04798 -0.00003 0.00000 -0.00007 -0.00007 1.04791 D93 -1.10535 0.00010 0.00000 0.00027 0.00027 -1.10509 D94 3.06855 -0.00004 0.00000 -0.00012 -0.00012 3.06842 Item Value Threshold Converged? Maximum Force 0.017831 0.000450 NO RMS Force 0.001318 0.000300 NO Maximum Displacement 0.057795 0.001800 NO RMS Displacement 0.005552 0.001200 NO Predicted change in Energy=-7.801805D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 7.046651 -5.475564 2.399619 2 6 0 6.906304 -6.012810 3.810746 3 8 0 6.879080 -6.540847 1.518726 4 7 0 5.485409 -2.143317 1.878864 5 6 0 3.813212 -3.859564 1.740705 6 6 0 4.747756 -4.783391 1.941772 7 7 0 6.058761 -4.427702 2.106092 8 6 0 6.456098 -3.083891 2.118597 9 1 0 8.006058 -5.005229 2.274993 10 1 0 7.657714 -6.773493 3.984146 11 1 0 7.043894 -5.211401 4.526535 12 1 0 5.929257 -6.458610 3.962862 13 1 0 7.144653 -6.276723 0.647261 14 6 0 4.259775 -2.489974 1.705725 15 8 0 7.619112 -2.795235 2.330868 16 7 0 3.325265 -1.550362 1.463393 17 1 0 4.523395 -5.830534 1.962049 18 8 0 2.497514 -4.200003 1.574589 19 1 0 3.588323 -0.593453 1.546309 20 6 0 1.976016 -1.881696 1.314090 21 6 0 1.586421 -3.211544 1.365060 22 6 0 0.265033 -3.567265 1.188394 23 6 0 1.020068 -0.899703 1.100916 24 6 0 -0.681382 -2.579054 0.975049 25 1 0 -0.002856 -4.605961 1.231436 26 6 0 -0.310417 -1.245976 0.937547 27 8 0 1.442393 0.392386 1.074154 28 1 0 -1.713157 -2.850552 0.849253 29 1 0 -1.040445 -0.471421 0.795625 30 6 0 1.522646 1.046562 -0.184781 31 6 0 0.551563 2.221085 -0.233355 32 1 0 1.321285 0.341013 -0.983230 33 1 0 2.540718 1.403142 -0.301051 34 7 0 0.657025 3.033447 -1.429276 35 1 0 0.723946 2.850308 0.631876 36 1 0 -0.465987 1.854455 -0.155778 37 1 0 0.490511 2.498613 -2.259590 38 1 0 1.562387 3.453264 -1.513186 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.516447 0.000000 3 O 1.392437 2.352216 0.000000 4 N 3.716521 4.552371 4.627125 0.000000 5 C 3.674337 4.299856 4.078983 2.400174 0.000000 6 C 2.444105 3.108676 2.794667 2.741912 1.329382 7 N 1.469728 2.477245 2.341646 2.366174 2.344948 8 C 2.479481 3.412421 3.534021 1.372730 2.780165 9 H 1.075736 2.140844 2.049425 3.834205 4.379266 10 H 2.137462 1.083200 2.595898 5.530791 5.320170 11 H 2.143260 1.083301 3.292644 4.341909 4.474999 12 H 2.158397 1.084665 2.623494 4.812671 4.021277 13 H 1.929305 3.183410 0.948548 4.621145 4.258729 14 C 4.142695 4.883196 4.827557 1.285429 1.440979 15 O 2.741642 3.612606 3.903438 2.276399 3.995743 16 N 5.489304 6.184445 6.126795 2.278253 2.376428 17 H 2.585400 3.021450 2.500066 3.811555 2.106674 18 O 4.796079 5.265367 4.967977 3.640062 1.369143 19 H 6.043441 6.745821 6.797157 2.472167 3.279611 20 C 6.309168 6.899792 6.766802 3.564162 2.732993 21 C 6.000851 6.490734 6.254607 4.075195 2.349391 22 C 7.148357 7.547444 7.259265 5.454970 3.602785 23 C 7.677555 8.254382 8.144022 4.700112 4.119680 24 C 8.375062 8.798002 8.552893 6.247884 4.735748 25 H 7.198362 7.507900 7.154535 6.050193 3.921586 26 C 8.611243 9.113673 8.947753 5.939941 4.947749 27 O 8.221764 8.852672 8.821844 4.839765 4.913670 28 H 9.275158 9.647043 9.375128 7.306137 5.688018 29 H 9.644448 10.146368 10.003984 6.823153 5.994220 30 C 8.929271 9.735642 9.442568 5.489758 5.746673 31 C 10.409473 11.159503 10.948914 6.917536 7.177016 32 H 8.834934 9.723462 9.192871 5.630578 5.592349 33 H 8.655267 9.537377 9.232548 5.099079 5.786543 34 N 11.308891 12.179741 11.792871 7.813832 8.217292 35 H 10.602908 11.264174 11.263480 7.011619 7.469635 36 H 10.802729 11.488161 11.279853 7.452588 7.386352 37 H 11.326019 12.266038 11.696210 7.976423 8.213959 38 H 11.185310 12.104059 11.719299 7.630061 8.314534 6 7 8 9 10 6 C 0.000000 7 N 1.368302 0.000000 8 C 2.416195 1.401378 0.000000 9 H 3.282801 2.038143 2.473535 0.000000 10 H 4.074267 3.403891 4.305498 2.483809 0.000000 11 H 3.483739 2.728226 3.266491 2.457175 1.763830 12 H 2.878734 2.754806 3.881701 3.045376 1.757034 13 H 3.106592 2.593498 3.582334 2.237907 3.412450 14 C 2.356609 2.674217 2.312366 4.548100 5.923321 15 O 3.514092 2.269398 1.216956 2.244309 4.308289 16 N 3.564380 4.020467 3.547270 5.874064 7.239159 17 H 1.071101 2.084715 3.362126 3.592770 3.847337 18 O 2.353455 3.607883 4.148739 5.610972 6.249518 19 H 4.365347 4.595420 3.841084 6.285788 7.790757 20 C 4.061571 4.876292 4.707827 6.858658 7.958679 21 C 3.577337 4.693612 4.929287 6.727334 7.510505 22 C 4.705459 5.928727 6.279189 7.948075 8.529236 23 C 5.448461 6.232623 5.946157 8.187665 9.320557 24 C 5.938787 7.079992 7.246115 9.113056 9.807574 25 H 4.806701 6.126990 6.694912 8.086478 8.423773 26 C 6.253549 7.214936 7.110452 9.224125 10.164955 27 O 6.202165 6.753443 6.189717 8.582421 9.922101 28 H 6.831754 8.029306 8.270575 10.056764 10.631568 29 H 7.308215 8.232145 8.048193 10.226591 11.204497 30 C 6.993705 7.469404 6.834115 9.203764 10.778324 31 C 8.449964 8.944753 8.278767 10.680867 12.214218 32 H 6.823185 7.397853 6.907793 9.158849 10.744364 33 H 6.940782 7.222859 6.427936 8.807562 10.554805 34 N 9.444628 9.866424 9.145407 11.504356 13.209499 35 H 8.728129 9.143467 8.383473 10.836902 12.326086 36 H 8.697346 9.335625 8.802006 11.168682 12.552887 37 H 9.423543 9.901435 9.269363 11.547880 13.278742 38 H 9.482921 9.768632 8.937150 11.287927 13.113361 11 12 13 14 15 11 H 0.000000 12 H 1.765127 0.000000 13 H 4.024156 3.536026 0.000000 14 C 4.807749 4.861267 4.876714 0.000000 15 O 3.315070 4.351934 3.896204 3.430617 0.000000 16 N 6.050971 6.092539 6.131255 1.347184 4.554048 17 H 3.648674 2.524714 2.966268 3.360735 4.351152 18 O 5.514206 4.752053 5.173838 2.459057 5.364335 19 H 6.492161 6.761640 6.764268 2.018180 4.659468 20 C 6.862224 6.602443 6.817311 2.395607 5.806283 21 C 6.616521 6.012673 6.387840 2.789899 6.123680 22 C 7.733002 6.938370 7.413714 4.169670 7.482229 23 C 8.161623 7.949360 8.162640 3.659297 6.975185 24 C 8.900684 8.226696 8.661813 4.995683 8.413274 25 H 7.802623 6.788444 7.363395 4.782507 7.910871 26 C 9.093476 8.675114 8.998374 4.798362 8.198718 27 O 8.642810 8.684050 8.784931 4.079770 7.063435 28 H 9.786825 9.006616 9.499486 6.044789 9.449311 29 H 10.086805 9.718774 10.035904 5.744142 9.096429 30 C 9.583463 9.640994 9.269830 4.855200 7.632482 31 C 10.956676 11.039245 10.791527 6.301186 9.038194 32 H 9.692010 9.588123 8.964628 4.886685 7.777013 33 H 9.345392 9.564010 9.004212 4.705173 7.095312 34 N 12.010049 12.123148 11.536056 7.301795 9.827658 35 H 10.959072 11.173481 11.159230 6.494139 9.072047 36 H 11.324693 11.268070 11.166144 6.683717 9.652557 37 H 12.183703 12.187318 11.390079 7.403855 9.995703 38 H 11.899645 12.136799 11.423741 7.277318 9.513380 16 17 18 19 20 16 N 0.000000 17 H 4.472588 0.000000 18 O 2.778153 2.629249 0.000000 19 H 0.995866 5.336123 3.768005 0.000000 20 C 1.397335 4.743660 2.390475 2.076782 0.000000 21 C 2.406818 3.980115 1.360531 3.300737 1.386679 22 C 3.675397 4.884115 2.352334 4.473915 2.405080 23 C 2.422536 6.109660 3.646806 2.624518 1.386936 24 C 4.165321 6.215786 3.618329 4.743345 2.768216 25 H 4.524034 4.745559 2.556249 5.394064 3.368143 26 C 3.686101 6.740438 4.125115 3.999568 2.402852 27 O 2.733309 7.000404 4.738539 2.408282 2.348142 28 H 5.239595 7.000942 4.480724 5.803970 3.842493 29 H 4.546367 7.812615 5.198680 4.690833 3.369973 30 C 3.565097 7.804346 5.618914 3.154891 3.320670 31 C 4.979576 9.242500 6.948796 4.506743 4.610473 32 H 3.684996 7.550905 5.342919 3.522961 3.262942 33 H 3.528733 7.834455 5.908902 2.914893 3.703745 34 N 6.041385 10.247929 8.045707 5.531818 5.781386 35 H 5.179206 9.568813 7.330835 4.571688 4.942161 36 H 5.346782 9.404157 6.959380 5.032572 4.699225 37 H 6.187942 10.171582 7.974989 5.800187 5.845085 38 H 6.083093 10.345710 8.305499 5.462677 6.051973 21 22 23 24 25 21 C 0.000000 22 C 1.379788 0.000000 23 C 2.394815 2.773737 0.000000 24 C 2.386437 1.384839 2.393949 0.000000 25 H 2.118503 1.073548 3.847045 2.152785 0.000000 26 C 2.764818 2.404672 1.384479 1.384239 3.386807 27 O 3.618520 4.132562 1.359621 3.653724 5.205474 28 H 3.359105 2.131181 3.367441 1.074289 2.480454 29 H 3.838354 3.382720 2.126580 2.145516 4.284967 30 C 4.531836 4.975399 2.386115 4.398640 6.023607 31 C 5.756677 5.967283 3.426236 5.101150 7.004395 32 H 4.266782 4.594155 2.444130 4.046273 5.579485 33 H 4.998193 5.665874 3.095316 5.279038 6.702805 34 N 6.904492 7.111628 4.690771 6.250782 8.116365 35 H 6.166642 6.457984 3.790814 5.618779 7.515561 36 H 5.673594 5.633492 3.372391 4.580520 6.623883 37 H 6.851642 6.980996 4.808532 6.133427 7.931308 38 H 7.259790 7.633446 5.106463 6.900339 8.656445 26 27 28 29 30 26 C 0.000000 27 O 2.403172 0.000000 28 H 2.133105 4.530422 0.000000 29 H 1.073788 2.643525 2.472990 0.000000 30 C 3.142526 1.421022 5.169830 3.136065 0.000000 31 C 3.759593 2.418119 5.658843 3.292853 1.524752 32 H 2.978317 2.061586 4.769897 3.066291 1.084373 33 H 4.084228 2.029565 6.124750 4.188247 1.084960 34 N 4.985103 3.722790 6.740244 4.485051 2.499156 35 H 4.235904 2.598683 6.203750 3.764807 2.135030 36 H 3.291236 2.700425 4.970172 2.577764 2.146671 37 H 4.988499 4.056614 6.567695 4.527611 2.734701 38 H 5.621063 4.009701 7.486548 5.244854 2.749265 31 32 33 34 35 31 C 0.000000 32 H 2.165515 0.000000 33 H 2.151825 1.755136 0.000000 34 N 1.449579 2.808807 2.734792 0.000000 35 H 1.083633 3.043343 2.503059 2.070354 0.000000 36 H 1.084364 2.483852 3.043857 2.067118 1.740133 37 H 2.046064 2.640931 3.039619 1.001596 2.922115 38 H 2.044015 3.166242 2.574763 1.001483 2.380721 36 37 38 36 H 0.000000 37 H 2.399136 0.000000 38 H 2.917713 1.617837 0.000000 Stoichiometry C14H16N4O4 Framework group C1[X(C14H16N4O4)] Deg. of freedom 108 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.871297 -0.386085 0.270875 2 6 0 5.519703 0.248999 -0.943971 3 8 0 5.223368 0.369244 1.386404 4 7 0 1.425101 -1.642522 -0.327147 5 6 0 1.372396 0.720799 0.088509 6 6 0 2.691060 0.718460 0.256967 7 7 0 3.407592 -0.442353 0.150453 8 6 0 2.790595 -1.654530 -0.186892 9 1 0 5.188401 -1.409347 0.368792 10 1 0 6.595108 0.260865 -0.814794 11 1 0 5.277410 -0.321303 -1.832560 12 1 0 5.181569 1.271005 -1.076887 13 1 0 4.992011 -0.103480 2.175549 14 6 0 0.759287 -0.549770 -0.205042 15 8 0 3.462424 -2.658003 -0.337453 16 7 0 -0.581208 -0.563156 -0.338456 17 1 0 3.239172 1.605794 0.500829 18 8 0 0.641954 1.874183 0.192003 19 1 0 -1.014014 -1.403623 -0.651575 20 6 0 -1.336353 0.609753 -0.257318 21 6 0 -0.705866 1.814083 0.016463 22 6 0 -1.432963 2.980884 0.133597 23 6 0 -2.711948 0.585648 -0.432673 24 6 0 -2.806142 2.945664 -0.042230 25 1 0 -0.914394 3.895991 0.348473 26 6 0 -3.447994 1.753919 -0.331867 27 8 0 -3.287934 -0.613036 -0.715452 28 1 0 -3.374715 3.853803 0.035907 29 1 0 -4.509184 1.720859 -0.492495 30 6 0 -4.014132 -1.268730 0.315085 31 6 0 -5.483351 -1.396385 -0.072172 32 1 0 -3.902635 -0.728966 1.248941 33 1 0 -3.578251 -2.254011 0.443017 34 7 0 -6.280221 -2.172304 0.857466 35 1 0 -5.545712 -1.854936 -1.052021 36 1 0 -5.922798 -0.408985 -0.160340 37 1 0 -6.267123 -1.779270 1.778632 38 1 0 -5.955712 -3.117393 0.924323 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6058595 0.1328000 0.1134364 Standard basis: 6-31G(d) (6D, 7F) There are 362 symmetry adapted cartesian basis functions of A symmetry. There are 362 symmetry adapted basis functions of A symmetry. 362 basis functions, 680 primitive gaussians, 362 cartesian basis functions 80 alpha electrons 80 beta electrons nuclear repulsion energy 1790.6339142118 Hartrees. NAtoms= 38 NActive= 38 NUniq= 38 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 362 RedAO= T EigKep= 2.95D-04 NBF= 362 NBsUse= 362 1.00D-06 EigRej= -1.00D+00 NBFU= 362 Initial guess from the checkpoint file: "gau.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000523 0.000049 -0.000123 Ang= 0.06 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1056.70360974 A.U. after 12 cycles NFock= 12 Conv=0.49D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000753303 -0.000302269 -0.000287413 2 6 0.000206077 0.000360194 0.000186848 3 8 -0.000648896 0.000114715 0.000227295 4 7 0.005169957 -0.002001972 0.001501386 5 6 -0.000049544 0.000262712 0.000136149 6 6 -0.000001154 0.000476831 -0.000814271 7 7 0.002374113 0.004613895 0.001750401 8 6 0.020940022 0.005392579 0.003834379 9 1 0.000002815 0.000049788 -0.000463013 10 1 0.000008063 0.000049872 -0.000026247 11 1 -0.000098583 0.000018067 -0.000044518 12 1 0.000028932 -0.000143189 -0.000044656 13 1 0.000239081 -0.000061411 -0.000021007 14 6 -0.000867560 -0.000830605 -0.001024662 15 8 -0.028963684 -0.007909686 -0.005262933 16 7 0.000119315 -0.000157167 0.002064088 17 1 0.000109424 0.000052250 0.000031557 18 8 0.000662120 -0.000139047 -0.000503088 19 1 0.000137707 0.000090963 -0.000606652 20 6 -0.000148755 -0.000077051 0.000033896 21 6 -0.000112833 0.000180951 -0.000436985 22 6 -0.000037702 0.000025637 0.000591396 23 6 0.000305155 -0.000049620 -0.001935814 24 6 -0.000122363 0.000069447 0.000837139 25 1 0.000027625 -0.000013627 -0.000184257 26 6 0.000001159 0.000006108 0.000146256 27 8 0.000235993 -0.000336367 0.000506090 28 1 0.000025106 -0.000006972 -0.000122035 29 1 0.000017646 -0.000019289 -0.000122525 30 6 -0.000275391 0.000277693 -0.000054412 31 6 0.000064632 0.000129404 -0.000004006 32 1 -0.000117669 0.000060145 -0.000024454 33 1 0.000037307 -0.000098067 0.000094091 34 7 0.000172772 -0.000251942 -0.000117368 35 1 0.000002269 0.000055364 -0.000042864 36 1 0.000013333 -0.000017346 0.000137196 37 1 -0.000168986 0.000042747 0.000013394 38 1 -0.000040807 0.000086264 0.000051621 ------------------------------------------------------------------- Cartesian Forces: Max 0.028963684 RMS 0.003616640 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.030473990 RMS 0.002240391 Search for a local minimum. Step number 63 out of a maximum of 211 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 24 25 26 27 28 29 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 31 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 -1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 -1 0 1 1 1 1 0 1 1 1 1 ITU= 0 1 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00508125 RMS(Int)= 0.00000446 Iteration 2 RMS(Cart)= 0.00000854 RMS(Int)= 0.00000056 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000056 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86567 -0.00005 0.00000 -0.00008 -0.00008 2.86559 R2 2.63132 -0.00012 0.00000 -0.00020 -0.00020 2.63112 R3 2.77738 0.00017 0.00000 0.00029 0.00029 2.77767 R4 2.03285 0.00008 0.00000 0.00013 0.00013 2.03297 R5 2.04695 -0.00003 0.00000 -0.00006 -0.00006 2.04690 R6 2.04714 -0.00003 0.00000 -0.00005 -0.00005 2.04710 R7 2.04972 0.00003 0.00000 0.00004 0.00004 2.04976 R8 1.79250 0.00007 0.00000 0.00011 0.00011 1.79261 R9 2.59408 -0.00514 0.00000 -0.00843 -0.00843 2.58565 R10 2.42911 0.00057 0.00000 0.00093 0.00093 2.43004 R11 2.51217 -0.00046 0.00000 -0.00075 -0.00075 2.51142 R12 2.72306 -0.00070 0.00000 -0.00115 -0.00115 2.72190 R13 2.58731 -0.00046 0.00000 -0.00075 -0.00075 2.58656 R14 2.58572 -0.00034 0.00000 -0.00056 -0.00056 2.58516 R15 2.02409 -0.00007 0.00000 -0.00012 -0.00012 2.02397 R16 2.64822 -0.00560 0.00000 -0.00918 -0.00918 2.63904 R17 2.29971 -0.03047 0.00000 -0.05000 -0.05000 2.24971 R18 2.54581 -0.00046 0.00000 -0.00076 -0.00076 2.54505 R19 1.88191 0.00007 0.00000 0.00012 0.00012 1.88203 R20 2.64058 0.00008 0.00000 0.00013 0.00013 2.64071 R21 2.57103 0.00023 0.00000 0.00037 0.00037 2.57140 R22 2.62044 -0.00004 0.00000 -0.00006 -0.00006 2.62038 R23 2.62093 -0.00006 0.00000 -0.00009 -0.00009 2.62084 R24 2.60742 -0.00006 0.00000 -0.00010 -0.00010 2.60732 R25 2.61697 0.00001 0.00000 0.00002 0.00002 2.61699 R26 2.02871 -0.00000 0.00000 -0.00000 -0.00000 2.02871 R27 2.61629 -0.00001 0.00000 -0.00002 -0.00002 2.61627 R28 2.56931 -0.00008 0.00000 -0.00014 -0.00014 2.56917 R29 2.61583 0.00002 0.00000 0.00003 0.00003 2.61586 R30 2.03011 -0.00001 0.00000 -0.00001 -0.00001 2.03010 R31 2.02916 -0.00001 0.00000 -0.00002 -0.00002 2.02915 R32 2.68534 0.00007 0.00000 0.00011 0.00011 2.68545 R33 2.88136 0.00001 0.00000 0.00001 0.00001 2.88137 R34 2.04917 0.00000 0.00000 0.00000 0.00000 2.04917 R35 2.05028 -0.00001 0.00000 -0.00001 -0.00001 2.05027 R36 2.73931 -0.00003 0.00000 -0.00005 -0.00005 2.73926 R37 2.04777 -0.00000 0.00000 -0.00000 -0.00000 2.04777 R38 2.04915 0.00000 0.00000 0.00001 0.00001 2.04916 R39 1.89274 -0.00001 0.00000 -0.00001 -0.00001 1.89273 R40 1.89253 -0.00001 0.00000 -0.00001 -0.00001 1.89252 A1 1.88232 0.00007 0.00000 0.00012 0.00012 1.88244 A2 1.95651 -0.00005 0.00000 -0.00009 -0.00009 1.95643 A3 1.92330 0.00005 0.00000 0.00008 0.00008 1.92338 A4 1.91582 -0.00006 0.00000 -0.00010 -0.00010 1.91571 A5 1.94823 0.00004 0.00000 0.00007 0.00007 1.94830 A6 1.83860 -0.00005 0.00000 -0.00009 -0.00009 1.83851 A7 1.91087 -0.00005 0.00000 -0.00008 -0.00008 1.91079 A8 1.91879 -0.00002 0.00000 -0.00003 -0.00003 1.91876 A9 1.93851 0.00000 0.00000 0.00000 0.00000 1.93851 A10 1.90248 0.00005 0.00000 0.00009 0.00009 1.90257 A11 1.88998 -0.00001 0.00000 -0.00002 -0.00002 1.88996 A12 1.90265 0.00003 0.00000 0.00005 0.00005 1.90270 A13 1.91187 0.00002 0.00000 0.00003 0.00003 1.91189 A14 2.10944 -0.00093 0.00000 -0.00153 -0.00153 2.10791 A15 2.03344 -0.00060 0.00000 -0.00098 -0.00098 2.03246 A16 2.11894 0.00036 0.00000 0.00059 0.00059 2.11954 A17 2.13080 0.00024 0.00000 0.00039 0.00039 2.13119 A18 2.10723 -0.00049 0.00000 -0.00080 -0.00080 2.10642 A19 2.13530 0.00034 0.00000 0.00057 0.00057 2.13587 A20 2.04043 0.00014 0.00000 0.00024 0.00024 2.04066 A21 2.07449 0.00079 0.00000 0.00130 0.00130 2.07579 A22 2.08439 -0.00045 0.00000 -0.00075 -0.00075 2.08365 A23 2.11999 -0.00031 0.00000 -0.00051 -0.00051 2.11948 A24 2.04315 0.00271 0.00000 0.00445 0.00445 2.04760 A25 2.14566 -0.00055 0.00000 -0.00090 -0.00090 2.14476 A26 2.09436 -0.00216 0.00000 -0.00355 -0.00355 2.09082 A27 2.15141 -0.00037 0.00000 -0.00061 -0.00061 2.15080 A28 2.09156 0.00016 0.00000 0.00027 0.00027 2.09183 A29 2.04014 0.00021 0.00000 0.00034 0.00034 2.04049 A30 2.06232 0.00010 0.00000 0.00016 0.00016 2.06248 A31 2.12192 -0.00014 0.00000 -0.00022 -0.00022 2.12169 A32 2.08495 0.00009 0.00000 0.00015 0.00015 2.08510 A33 2.07322 -0.00018 0.00000 -0.00030 -0.00030 2.07292 A34 2.08836 -0.00005 0.00000 -0.00008 -0.00008 2.08827 A35 2.11072 0.00001 0.00000 0.00002 0.00002 2.11074 A36 2.08405 0.00004 0.00000 0.00007 0.00007 2.08412 A37 2.11095 -0.00007 0.00000 -0.00011 -0.00011 2.11083 A38 2.06432 0.00005 0.00000 0.00008 0.00008 2.06440 A39 2.10784 0.00002 0.00000 0.00004 0.00004 2.10788 A40 2.08316 -0.00004 0.00000 -0.00006 -0.00006 2.08310 A41 2.07519 0.00002 0.00000 0.00003 0.00003 2.07522 A42 2.12477 0.00002 0.00000 0.00003 0.00003 2.12480 A43 2.09835 -0.00004 0.00000 -0.00006 -0.00006 2.09829 A44 2.05081 -0.00005 0.00000 -0.00007 -0.00007 2.05074 A45 2.13397 0.00007 0.00000 0.00012 0.00012 2.13409 A46 2.10394 0.00001 0.00000 0.00002 0.00002 2.10396 A47 2.08756 -0.00001 0.00000 -0.00001 -0.00001 2.08755 A48 2.09162 -0.00000 0.00000 -0.00001 -0.00001 2.09162 A49 2.08887 -0.00000 0.00000 -0.00000 -0.00000 2.08887 A50 2.08120 0.00001 0.00000 0.00001 0.00001 2.08122 A51 2.11303 -0.00001 0.00000 -0.00001 -0.00001 2.11302 A52 2.06289 0.00007 0.00000 0.00012 0.00012 2.06300 A53 1.92503 -0.00002 0.00000 -0.00004 -0.00004 1.92499 A54 1.92018 -0.00003 0.00000 -0.00005 -0.00005 1.92013 A55 1.87469 0.00001 0.00000 0.00002 0.00002 1.87471 A56 1.93850 -0.00003 0.00000 -0.00005 -0.00005 1.93846 A57 1.91881 0.00004 0.00000 0.00006 0.00006 1.91887 A58 1.88513 0.00003 0.00000 0.00005 0.00005 1.88518 A59 1.99504 0.00001 0.00000 0.00001 0.00001 1.99505 A60 1.89709 0.00002 0.00000 0.00004 0.00004 1.89713 A61 1.91231 -0.00003 0.00000 -0.00004 -0.00004 1.91226 A62 1.89838 0.00001 0.00000 0.00002 0.00002 1.89840 A63 1.89312 0.00000 0.00000 0.00001 0.00001 1.89313 A64 1.86343 -0.00002 0.00000 -0.00004 -0.00004 1.86340 A65 1.95259 0.00004 0.00000 0.00006 0.00006 1.95265 A66 1.94961 0.00004 0.00000 0.00007 0.00007 1.94968 A67 1.88040 0.00006 0.00000 0.00010 0.00010 1.88049 D1 1.03937 0.00010 0.00000 0.00017 0.00017 1.03954 D2 3.12892 0.00012 0.00000 0.00020 0.00020 3.12912 D3 -1.04696 0.00015 0.00000 0.00024 0.00024 -1.04671 D4 -3.13288 0.00004 0.00000 0.00006 0.00006 -3.13282 D5 -1.04334 0.00006 0.00000 0.00010 0.00010 -1.04324 D6 1.06397 0.00009 0.00000 0.00014 0.00014 1.06412 D7 -1.09120 -0.00003 0.00000 -0.00005 -0.00005 -1.09124 D8 0.99835 -0.00001 0.00000 -0.00001 -0.00001 0.99834 D9 3.10566 0.00002 0.00000 0.00003 0.00003 3.10569 D10 -2.92964 0.00007 0.00000 0.00011 0.00011 -2.92953 D11 1.21737 0.00013 0.00000 0.00021 0.00021 1.21758 D12 -0.81454 0.00021 0.00000 0.00034 0.00034 -0.81420 D13 -1.25683 -0.00051 0.00000 -0.00083 -0.00083 -1.25766 D14 1.78662 -0.00024 0.00000 -0.00040 -0.00040 1.78622 D15 0.83465 -0.00049 0.00000 -0.00080 -0.00080 0.83384 D16 -2.40509 -0.00023 0.00000 -0.00037 -0.00037 -2.40546 D17 2.93448 -0.00050 0.00000 -0.00083 -0.00083 2.93366 D18 -0.30525 -0.00024 0.00000 -0.00040 -0.00040 -0.30565 D19 0.04758 -0.00011 0.00000 -0.00017 -0.00017 0.04740 D20 -3.09867 -0.00013 0.00000 -0.00021 -0.00021 -3.09888 D21 -0.00565 0.00012 0.00000 0.00019 0.00019 -0.00546 D22 -3.13431 -0.00002 0.00000 -0.00004 -0.00004 -3.13435 D23 0.00150 0.00001 0.00000 0.00002 0.00002 0.00152 D24 -3.11619 -0.00002 0.00000 -0.00003 -0.00003 -3.11622 D25 3.14157 0.00010 0.00000 0.00017 0.00017 -3.14145 D26 0.02388 0.00007 0.00000 0.00011 0.00011 0.02400 D27 -0.02040 0.00001 0.00000 0.00001 0.00001 -0.02039 D28 3.10861 0.00014 0.00000 0.00023 0.00023 3.10884 D29 3.12272 -0.00008 0.00000 -0.00014 -0.00014 3.12259 D30 -0.03145 0.00005 0.00000 0.00008 0.00008 -0.03136 D31 -3.13559 -0.00022 0.00000 -0.00036 -0.00036 -3.13595 D32 0.00440 -0.00012 0.00000 -0.00020 -0.00020 0.00419 D33 3.08335 0.00014 0.00000 0.00023 0.00023 3.08357 D34 0.04198 -0.00012 0.00000 -0.00020 -0.00020 0.04178 D35 -0.08089 0.00017 0.00000 0.00028 0.00028 -0.08061 D36 -3.12226 -0.00009 0.00000 -0.00015 -0.00015 -3.12241 D37 -3.10711 -0.00024 0.00000 -0.00039 -0.00039 -3.10750 D38 0.03899 -0.00022 0.00000 -0.00036 -0.00036 0.03863 D39 -0.06630 0.00009 0.00000 0.00015 0.00015 -0.06614 D40 3.07980 0.00011 0.00000 0.00018 0.00018 3.07998 D41 -0.14215 0.00037 0.00000 0.00061 0.00061 -0.14154 D42 -3.10370 0.00001 0.00000 0.00002 0.00002 -3.10369 D43 3.01157 0.00025 0.00000 0.00040 0.00040 3.01197 D44 0.05001 -0.00011 0.00000 -0.00019 -0.00019 0.04983 D45 -0.04293 0.00025 0.00000 0.00040 0.00040 -0.04252 D46 3.11084 0.00008 0.00000 0.00013 0.00013 3.11097 D47 -3.00220 -0.00012 0.00000 -0.00020 -0.00020 -3.00240 D48 0.15156 -0.00028 0.00000 -0.00047 -0.00047 0.15110 D49 0.00439 0.00025 0.00000 0.00041 0.00041 0.00479 D50 3.13274 0.00049 0.00000 0.00080 0.00080 3.13355 D51 0.01382 -0.00031 0.00000 -0.00050 -0.00050 0.01332 D52 -3.11421 -0.00056 0.00000 -0.00091 -0.00091 -3.11512 D53 -3.13976 -0.00014 0.00000 -0.00024 -0.00024 -3.13999 D54 0.01540 -0.00039 0.00000 -0.00064 -0.00064 0.01476 D55 3.12684 0.00059 0.00000 0.00097 0.00097 3.12781 D56 -0.02571 0.00000 0.00000 0.00000 0.00000 -0.02571 D57 -0.00261 0.00043 0.00000 0.00070 0.00070 -0.00191 D58 3.12802 -0.00016 0.00000 -0.00027 -0.00027 3.12775 D59 3.14031 -0.00016 0.00000 -0.00027 -0.00027 3.14005 D60 0.01063 -0.00018 0.00000 -0.00029 -0.00029 0.01034 D61 -0.01449 0.00008 0.00000 0.00013 0.00013 -0.01436 D62 3.13901 0.00006 0.00000 0.00010 0.00010 3.13912 D63 0.00080 0.00021 0.00000 0.00034 0.00034 0.00114 D64 -3.12830 -0.00003 0.00000 -0.00004 -0.00004 -3.12835 D65 3.13013 0.00022 0.00000 0.00037 0.00037 3.13050 D66 0.00103 -0.00001 0.00000 -0.00002 -0.00002 0.00101 D67 -0.01083 -0.00015 0.00000 -0.00024 -0.00024 -0.01107 D68 3.11758 -0.00020 0.00000 -0.00033 -0.00033 3.11725 D69 -3.14092 0.00047 0.00000 0.00077 0.00077 -3.14015 D70 -0.01251 0.00042 0.00000 0.00069 0.00069 -0.01182 D71 1.83614 0.00102 0.00000 0.00167 0.00167 1.83782 D72 -1.31665 0.00042 0.00000 0.00069 0.00069 -1.31597 D73 0.01178 -0.00017 0.00000 -0.00028 -0.00028 0.01150 D74 -3.11638 -0.00012 0.00000 -0.00020 -0.00020 -3.11658 D75 3.14086 0.00006 0.00000 0.00010 0.00010 3.14096 D76 0.01269 0.00012 0.00000 0.00019 0.00019 0.01289 D77 2.03618 0.00020 0.00000 0.00032 0.00032 2.03650 D78 -0.10822 0.00027 0.00000 0.00044 0.00044 -0.10778 D79 -2.15602 0.00024 0.00000 0.00039 0.00039 -2.15563 D80 3.03844 0.00013 0.00000 0.00021 0.00021 3.03865 D81 0.91427 0.00009 0.00000 0.00015 0.00015 0.91442 D82 -1.11602 0.00012 0.00000 0.00020 0.00020 -1.11582 D83 -1.11111 0.00006 0.00000 0.00010 0.00010 -1.11101 D84 3.04791 0.00002 0.00000 0.00003 0.00003 3.04794 D85 1.01762 0.00005 0.00000 0.00008 0.00008 1.01770 D86 0.97431 0.00011 0.00000 0.00017 0.00017 0.97449 D87 -1.14985 0.00007 0.00000 0.00011 0.00011 -1.14975 D88 3.10304 0.00010 0.00000 0.00016 0.00016 3.10320 D89 1.03412 0.00006 0.00000 0.00010 0.00010 1.03422 D90 -1.07556 -0.00007 0.00000 -0.00012 -0.00012 -1.07568 D91 -3.12560 0.00011 0.00000 0.00018 0.00018 -3.12543 D92 1.04791 -0.00003 0.00000 -0.00005 -0.00005 1.04786 D93 -1.10509 0.00009 0.00000 0.00015 0.00015 -1.10494 D94 3.06842 -0.00004 0.00000 -0.00007 -0.00007 3.06835 Item Value Threshold Converged? Maximum Force 0.030474 0.000450 NO RMS Force 0.002240 0.000300 NO Maximum Displacement 0.056992 0.001800 NO RMS Displacement 0.005082 0.001200 NO Predicted change in Energy=-3.881392D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 7.047816 -5.472593 2.400048 2 6 0 6.909373 -6.008940 3.811660 3 8 0 6.882267 -6.538816 1.520079 4 7 0 5.485830 -2.147236 1.879070 5 6 0 3.812332 -3.861427 1.740084 6 6 0 4.746949 -4.784518 1.941560 7 7 0 6.057176 -4.427221 2.106153 8 6 0 6.450805 -3.087378 2.118054 9 1 0 8.006050 -4.999957 2.274527 10 1 0 7.662705 -6.767621 3.985311 11 1 0 7.045295 -5.206569 4.526652 12 1 0 5.933481 -6.457050 3.964563 13 1 0 7.146942 -6.274764 0.648253 14 6 0 4.259421 -2.492645 1.705279 15 8 0 7.588953 -2.807023 2.326151 16 7 0 3.326047 -1.552487 1.462915 17 1 0 4.523655 -5.831819 1.962053 18 8 0 2.497011 -4.201598 1.573698 19 1 0 3.589862 -0.595703 1.545623 20 6 0 1.976584 -1.882995 1.313090 21 6 0 1.586232 -3.212583 1.364145 22 6 0 0.264617 -3.567542 1.188068 23 6 0 1.021332 -0.900449 1.099661 24 6 0 -0.681269 -2.578733 0.975071 25 1 0 -0.003878 -4.606074 1.231257 26 6 0 -0.309437 -1.245900 0.936942 27 8 0 1.444510 0.391289 1.073173 28 1 0 -1.713255 -2.849593 0.849684 29 1 0 -1.039025 -0.470926 0.795107 30 6 0 1.523733 1.046343 -0.185435 31 6 0 0.553742 2.221865 -0.231787 32 1 0 1.320475 0.341578 -0.984096 33 1 0 2.542009 1.401940 -0.302856 34 7 0 0.658171 3.034870 -1.427332 35 1 0 0.727997 2.850359 0.633596 36 1 0 -0.464040 1.856149 -0.152900 37 1 0 0.489771 2.500806 -2.257754 38 1 0 1.563760 3.453961 -1.512367 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.516405 0.000000 3 O 1.392331 2.352201 0.000000 4 N 3.710690 4.546883 4.622217 0.000000 5 C 3.674202 4.300570 4.079376 2.399659 0.000000 6 C 2.444923 3.110074 2.795494 2.739546 1.328984 7 N 1.469879 2.477263 2.341600 2.361426 2.343811 8 C 2.474913 3.407949 3.529328 1.368268 2.775527 9 H 1.075804 2.140918 2.049431 3.826998 4.378259 10 H 2.137345 1.083171 2.595921 5.524762 5.320938 11 H 2.143180 1.083276 3.292559 4.336028 4.475088 12 H 2.158380 1.084688 2.623430 4.808760 4.023038 13 H 1.929272 3.183434 0.948608 4.616351 4.258628 14 C 4.139800 4.880924 4.825466 1.285920 1.440370 15 O 2.720947 3.594557 3.882710 2.249072 3.964607 16 N 5.486074 6.181974 6.124822 2.278503 2.375815 17 H 2.586943 3.023917 2.501646 3.809045 2.106584 18 O 4.796677 5.267248 4.969500 3.639601 1.368747 19 H 6.039167 6.742197 6.794201 2.472475 3.279064 20 C 6.307463 6.899180 6.766479 3.564403 2.732488 21 C 6.000803 6.491978 6.255887 4.075167 2.349011 22 C 7.149119 7.549599 7.261680 5.454890 3.602412 23 C 7.675547 8.253524 8.143616 4.700394 4.119128 24 C 8.375186 8.799455 8.554903 6.247922 4.735293 25 H 7.200230 7.511295 7.158065 6.049995 3.921334 26 C 8.610156 9.113823 8.948497 5.940129 4.947221 27 O 8.218440 8.850253 8.820163 4.840026 4.912937 28 H 9.275781 9.649067 9.377781 7.306146 5.687595 29 H 9.643107 10.146242 10.004586 6.823396 5.993676 30 C 8.927304 9.734420 9.442315 5.491753 5.747306 31 C 10.406932 11.157494 10.948461 6.918834 7.177265 32 H 8.835126 9.724410 9.194794 5.634013 5.594261 33 H 8.652582 9.535421 9.231280 5.101326 5.787085 34 N 11.307224 12.178468 11.793306 7.816189 8.218283 35 H 10.598679 11.260404 11.261327 7.011714 7.468970 36 H 10.800740 11.486713 11.280182 7.453653 7.386570 37 H 11.325995 12.266412 11.698324 7.979863 8.215846 38 H 11.183257 12.102370 11.719123 7.632686 8.315613 6 7 8 9 10 6 C 0.000000 7 N 1.368008 0.000000 8 C 2.411340 1.396518 0.000000 9 H 3.283142 2.038256 2.470066 0.000000 10 H 4.075689 3.403885 4.301109 2.483809 0.000000 11 H 3.484712 2.728109 3.262780 2.457196 1.763840 12 H 2.880583 2.754849 3.877101 3.045470 1.757015 13 H 3.106999 2.593546 3.578317 2.237849 3.412459 14 C 2.355037 2.671181 2.307868 4.543995 5.920837 15 O 3.483588 2.240487 1.190497 2.232845 4.294717 16 N 3.562876 4.017078 3.542486 5.869088 7.236484 17 H 1.071037 2.084550 3.357112 3.593983 3.850056 18 O 2.353155 3.606825 4.143705 5.610530 6.251779 19 H 4.363690 4.591553 3.836810 6.279448 7.786700 20 C 4.060632 4.873732 4.702888 6.855237 7.958160 21 C 3.576943 4.692042 4.924239 6.725888 7.512146 22 C 4.705325 5.927535 6.274102 7.947452 8.532103 23 C 5.447477 6.229837 5.941293 8.183677 9.319792 24 C 5.938446 7.078340 7.240968 9.111555 9.809701 25 H 4.806946 6.126484 6.689976 8.087181 8.428143 26 C 6.252848 7.212601 7.105416 9.221139 10.165481 27 O 6.200741 6.749946 6.185135 8.576864 9.919501 28 H 6.831571 8.027902 8.265420 10.055801 10.634459 29 H 7.307457 8.229652 8.043231 10.223218 11.204726 30 C 6.993724 7.467489 6.831527 9.199435 10.776834 31 C 8.449606 8.942264 8.275577 10.675824 12.211967 32 H 6.824738 7.397798 6.906617 9.156830 10.745213 33 H 6.940564 7.220722 6.425999 8.802438 10.552328 34 N 9.445124 9.864966 9.143647 11.500153 13.207915 35 H 8.726632 9.139570 8.379192 10.830058 12.321920 36 H 8.697105 9.333290 8.798339 11.164274 12.551421 37 H 9.425166 9.901375 9.268733 11.545452 13.278952 38 H 9.483399 9.767164 8.936010 11.283279 13.111153 11 12 13 14 15 11 H 0.000000 12 H 1.765157 0.000000 13 H 4.024097 3.536047 0.000000 14 C 4.804854 4.860386 4.874373 0.000000 15 O 3.300847 4.329859 3.877621 3.401485 0.000000 16 N 6.047446 6.091936 6.128851 1.346783 4.526743 17 H 3.650586 2.527562 2.967138 3.359441 4.321807 18 O 5.515142 4.755273 5.174584 2.458439 5.332813 19 H 6.487421 6.760119 6.760904 2.017966 4.635934 20 C 6.860390 6.603735 6.816322 2.395168 5.777439 21 C 6.616555 6.015589 6.388345 2.789377 6.092832 22 C 7.733702 6.942204 7.415312 4.169097 7.451142 23 C 8.159354 7.950640 8.161503 3.658836 6.947874 24 C 8.900508 8.230026 8.663045 4.995101 8.382965 25 H 7.804553 6.793327 7.366047 4.781945 7.879496 26 C 9.092029 8.677361 8.998355 4.797830 8.170163 27 O 8.638942 8.683936 8.782628 4.079259 7.039413 28 H 9.787115 9.010481 9.501340 6.044196 9.418749 29 H 10.084988 9.720852 10.035744 5.743630 9.068817 30 C 9.580727 9.642057 9.268988 4.856257 7.612056 31 C 10.952837 11.039679 10.790620 6.301658 9.018146 32 H 9.691431 9.591162 8.965950 4.889065 7.756625 33 H 9.342169 9.564343 9.002321 4.706368 7.078042 34 N 12.006939 12.124272 11.536095 7.303127 9.810814 35 H 10.953457 11.172299 11.156655 6.493624 9.052261 36 H 11.321232 11.269030 11.166048 6.684004 9.630242 37 H 12.182228 12.189929 11.391814 7.406108 9.979159 38 H 11.896292 12.137519 11.423147 7.278871 9.499320 16 17 18 19 20 16 N 0.000000 17 H 4.471698 0.000000 18 O 2.778014 2.629777 0.000000 19 H 0.995929 5.335007 3.767969 0.000000 20 C 1.397402 4.743621 2.390540 2.076983 0.000000 21 C 2.406788 3.980747 1.360729 3.300838 1.386646 22 C 3.675369 4.885224 2.352514 4.474028 2.405028 23 C 2.422564 6.109697 3.646906 2.624710 1.386887 24 C 4.165304 6.216747 3.618496 4.743469 2.768121 25 H 4.523987 4.747111 2.556426 5.394151 3.368098 26 C 3.686107 6.740941 4.125259 3.999723 2.402763 27 O 2.733194 6.999880 4.738449 2.408298 2.347985 28 H 5.239570 7.002148 4.480899 5.804085 3.842391 29 H 4.546383 7.813088 5.198814 4.690996 3.369888 30 C 3.566415 7.805150 5.619850 3.156227 3.321397 31 C 4.980304 9.243104 6.949601 4.507317 4.610965 32 H 3.687501 7.553210 5.344810 3.525350 3.264394 33 H 3.530057 7.834794 5.909578 2.916410 3.704293 34 N 6.042759 10.249296 8.046986 5.533022 5.782173 35 H 5.179063 9.568283 7.330982 4.571369 4.942198 36 H 5.347375 9.405051 6.960263 5.032959 4.699677 37 H 6.190075 10.174067 7.976920 5.802121 5.846302 38 H 6.084611 10.346898 8.306765 5.464080 6.052829 21 22 23 24 25 21 C 0.000000 22 C 1.379733 0.000000 23 C 2.394792 2.773773 0.000000 24 C 2.386358 1.384851 2.393952 0.000000 25 H 2.118472 1.073547 3.847080 2.152813 0.000000 26 C 2.764761 2.404708 1.384471 1.384253 3.386850 27 O 3.618376 4.132516 1.359548 3.653709 5.205426 28 H 3.359024 2.131180 3.367434 1.074282 2.480482 29 H 3.838289 3.382740 2.126573 2.145513 4.284998 30 C 4.532500 4.975924 2.386186 4.398862 6.024154 31 C 5.757279 5.967982 3.426404 5.101715 7.005155 32 H 4.268128 4.595035 2.444210 4.046422 5.580408 33 H 4.998622 5.666138 3.095240 5.279051 6.703079 34 N 6.905383 7.112457 4.690876 6.251254 8.117292 35 H 6.166809 6.458453 3.791019 5.619402 7.516065 36 H 5.674247 5.634319 3.372547 4.581231 6.624799 37 H 6.852970 6.982065 4.808673 6.133858 7.932505 38 H 7.260691 7.634240 5.106644 6.900790 8.657317 26 27 28 29 30 26 C 0.000000 27 O 2.403181 0.000000 28 H 2.133108 4.530424 0.000000 29 H 1.073779 2.643612 2.472978 0.000000 30 C 3.142391 1.421079 5.169901 3.135490 0.000000 31 C 3.759841 2.418139 5.659376 3.292802 1.524756 32 H 2.977765 2.061604 4.769678 3.064794 1.084374 33 H 4.083981 2.029625 6.124635 4.187715 1.084954 34 N 4.985083 3.722818 6.740576 4.484452 2.499148 35 H 4.236464 2.598777 6.204503 3.765553 2.135060 36 H 3.291560 2.700302 4.970887 2.577712 2.146645 37 H 4.988248 4.056681 6.567820 4.526408 2.734784 38 H 5.621092 4.009887 7.486849 5.244394 2.749359 31 32 33 34 35 31 C 0.000000 32 H 2.165486 0.000000 33 H 2.151868 1.755164 0.000000 34 N 1.449555 2.808724 2.734914 0.000000 35 H 1.083632 3.043344 2.503099 2.070348 0.000000 36 H 1.084367 2.483809 3.043867 2.067104 1.740110 37 H 2.046079 2.640936 3.039871 1.001591 2.922130 38 H 2.044036 3.166258 2.575011 1.001479 2.380754 36 37 38 36 H 0.000000 37 H 2.399115 0.000000 38 H 2.917727 1.617887 0.000000 Stoichiometry C14H16N4O4 Framework group C1[X(C14H16N4O4)] Deg. of freedom 108 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.870217 -0.393251 0.269125 2 6 0 5.519830 0.239959 -0.946001 3 8 0 5.225056 0.360772 1.384527 4 7 0 1.427262 -1.642103 -0.327238 5 6 0 1.373506 0.720507 0.089358 6 6 0 2.691844 0.716791 0.257196 7 7 0 3.406130 -0.444946 0.149448 8 6 0 2.788300 -1.651306 -0.187071 9 1 0 5.184108 -1.417602 0.366747 10 1 0 6.595310 0.248398 -0.817423 11 1 0 5.275153 -0.329441 -1.834486 12 1 0 5.184871 1.263086 -1.078520 13 1 0 4.992760 -0.111451 2.173767 14 6 0 0.760567 -0.549376 -0.204526 15 8 0 3.446685 -2.632154 -0.334549 16 7 0 -0.579525 -0.563089 -0.337902 17 1 0 3.241405 1.603077 0.501327 18 8 0 0.643775 1.873812 0.193519 19 1 0 -1.012299 -1.403656 -0.650997 20 6 0 -1.334797 0.609770 -0.256070 21 6 0 -0.704246 1.813985 0.017897 22 6 0 -1.431133 2.980887 0.134676 23 6 0 -2.710367 0.585657 -0.431229 24 6 0 -2.804276 2.945817 -0.041566 25 1 0 -0.912491 3.895936 0.349619 26 6 0 -3.446267 1.754047 -0.330856 27 8 0 -3.286191 -0.612907 -0.714498 28 1 0 -3.372752 3.854028 0.036328 29 1 0 -4.507432 1.721097 -0.491618 30 6 0 -4.013971 -1.268371 0.315147 31 6 0 -5.482576 -1.396203 -0.074392 32 1 0 -3.904014 -0.728230 1.248969 33 1 0 -3.578203 -2.253562 0.444102 34 7 0 -6.280934 -2.171643 0.854330 35 1 0 -5.543416 -1.855171 -1.054139 36 1 0 -5.921835 -0.408820 -0.163717 37 1 0 -6.269423 -1.778154 1.775318 38 1 0 -5.956666 -3.116742 0.922134 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6078312 0.1328900 0.1135608 Standard basis: 6-31G(d) (6D, 7F) There are 362 symmetry adapted cartesian basis functions of A symmetry. There are 362 symmetry adapted basis functions of A symmetry. 362 basis functions, 680 primitive gaussians, 362 cartesian basis functions 80 alpha electrons 80 beta electrons nuclear repulsion energy 1792.3557337283 Hartrees. NAtoms= 38 NActive= 38 NUniq= 38 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 362 RedAO= T EigKep= 2.95D-04 NBF= 362 NBsUse= 362 1.00D-06 EigRej= -1.00D+00 NBFU= 362 Initial guess from the checkpoint file: "gau.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000253 -0.000010 0.000209 Ang= -0.04 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1056.70399634 A.U. after 12 cycles NFock= 12 Conv=0.44D-08 -V/T= 2.0013 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000114702 0.000043194 -0.000437135 2 6 0.000291835 0.000244345 0.000125235 3 8 -0.000448470 -0.000122874 0.000112485 4 7 -0.003105567 0.001225075 -0.000280017 5 6 0.000009534 -0.000109614 0.000182071 6 6 0.000184890 -0.000431040 -0.000715436 7 7 -0.001717702 -0.002395272 0.001199166 8 6 -0.012331939 -0.003122711 -0.002178196 9 1 0.000010551 -0.000238180 -0.000454996 10 1 0.000033449 0.000010033 0.000044864 11 1 -0.000113347 0.000023917 0.000009651 12 1 0.000046555 -0.000098186 -0.000064796 13 1 0.000145709 -0.000064235 0.000068552 14 6 0.000722867 0.000380634 -0.000832652 15 8 0.016972554 0.004597429 0.003113544 16 7 -0.000549947 0.000201002 0.001891104 17 1 -0.000063580 -0.000027932 0.000026472 18 8 -0.000260859 0.000003143 -0.000666468 19 1 0.000093744 -0.000020521 -0.000611674 20 6 0.000064386 0.000069779 0.000043646 21 6 0.000175100 -0.000155258 -0.000332832 22 6 -0.000122428 0.000058202 0.000566693 23 6 0.000229549 -0.000170720 -0.001836708 24 6 -0.000113304 0.000047563 0.000780800 25 1 0.000026505 -0.000014504 -0.000176418 26 6 -0.000010961 0.000013058 0.000129983 27 8 0.000251681 -0.000147473 0.000393240 28 1 0.000010549 -0.000005447 -0.000115561 29 1 0.000001100 -0.000012351 -0.000122054 30 6 -0.000301102 0.000209252 0.000036886 31 6 0.000067491 0.000099045 0.000010580 32 1 -0.000111440 0.000062986 -0.000026049 33 1 0.000044714 -0.000094202 0.000088956 34 7 0.000155242 -0.000211000 -0.000131291 35 1 0.000005360 0.000058734 -0.000041607 36 1 0.000016215 -0.000015880 0.000136197 37 1 -0.000158353 0.000036349 0.000015855 38 1 -0.000035882 0.000073659 0.000047913 ------------------------------------------------------------------- Cartesian Forces: Max 0.016972554 RMS 0.002135633 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017853134 RMS 0.001318189 Search for a local minimum. Step number 64 out of a maximum of 211 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 24 25 26 27 28 29 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 31 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 -1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 -1 0 1 1 1 1 0 1 1 1 ITU= 1 0 1 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00550828 RMS(Int)= 0.00000445 Iteration 2 RMS(Cart)= 0.00000851 RMS(Int)= 0.00000057 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000057 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86559 0.00002 0.00000 0.00006 0.00006 2.86565 R2 2.63112 0.00006 0.00000 0.00018 0.00018 2.63131 R3 2.77767 -0.00008 0.00000 -0.00021 -0.00021 2.77746 R4 2.03297 -0.00004 0.00000 -0.00012 -0.00012 2.03286 R5 2.04690 0.00002 0.00000 0.00007 0.00007 2.04696 R6 2.04710 0.00001 0.00000 0.00003 0.00003 2.04712 R7 2.04976 -0.00001 0.00000 -0.00003 -0.00003 2.04973 R8 1.79261 -0.00004 0.00000 -0.00011 -0.00011 1.79250 R9 2.58565 0.00300 0.00000 0.00840 0.00840 2.59405 R10 2.43004 -0.00032 0.00000 -0.00090 -0.00090 2.42914 R11 2.51142 0.00027 0.00000 0.00077 0.00077 2.51218 R12 2.72190 0.00041 0.00000 0.00114 0.00114 2.72305 R13 2.58656 0.00028 0.00000 0.00077 0.00077 2.58733 R14 2.58516 0.00019 0.00000 0.00052 0.00052 2.58568 R15 2.02397 0.00004 0.00000 0.00012 0.00012 2.02408 R16 2.63904 0.00326 0.00000 0.00914 0.00914 2.64818 R17 2.24971 0.01785 0.00000 0.05000 0.05000 2.29971 R18 2.54505 0.00025 0.00000 0.00070 0.00070 2.54575 R19 1.88203 -0.00005 0.00000 -0.00013 -0.00013 1.88191 R20 2.64071 -0.00006 0.00000 -0.00016 -0.00016 2.64055 R21 2.57140 -0.00014 0.00000 -0.00039 -0.00039 2.57102 R22 2.62038 0.00002 0.00000 0.00006 0.00006 2.62044 R23 2.62084 0.00003 0.00000 0.00009 0.00009 2.62093 R24 2.60732 0.00004 0.00000 0.00010 0.00010 2.60742 R25 2.61699 -0.00001 0.00000 -0.00003 -0.00003 2.61696 R26 2.02871 0.00000 0.00000 0.00000 0.00000 2.02871 R27 2.61627 0.00001 0.00000 0.00003 0.00003 2.61630 R28 2.56917 0.00004 0.00000 0.00010 0.00010 2.56928 R29 2.61586 -0.00001 0.00000 -0.00003 -0.00003 2.61583 R30 2.03010 0.00000 0.00000 0.00001 0.00001 2.03011 R31 2.02915 0.00001 0.00000 0.00002 0.00002 2.02917 R32 2.68545 -0.00004 0.00000 -0.00011 -0.00011 2.68534 R33 2.88137 -0.00000 0.00000 -0.00000 -0.00000 2.88137 R34 2.04917 -0.00000 0.00000 -0.00000 -0.00000 2.04917 R35 2.05027 0.00000 0.00000 0.00000 0.00000 2.05027 R36 2.73926 -0.00000 0.00000 -0.00001 -0.00001 2.73925 R37 2.04777 0.00000 0.00000 0.00000 0.00000 2.04777 R38 2.04916 0.00000 0.00000 0.00000 0.00000 2.04916 R39 1.89273 -0.00001 0.00000 -0.00002 -0.00002 1.89272 R40 1.89252 -0.00001 0.00000 -0.00002 -0.00002 1.89250 A1 1.88244 -0.00004 0.00000 -0.00010 -0.00010 1.88234 A2 1.95643 -0.00002 0.00000 -0.00006 -0.00006 1.95637 A3 1.92338 0.00001 0.00000 0.00002 0.00002 1.92340 A4 1.91571 0.00003 0.00000 0.00009 0.00009 1.91581 A5 1.94830 -0.00002 0.00000 -0.00005 -0.00005 1.94825 A6 1.83851 0.00003 0.00000 0.00010 0.00010 1.83860 A7 1.91079 0.00005 0.00000 0.00013 0.00013 1.91092 A8 1.91876 0.00002 0.00000 0.00007 0.00007 1.91882 A9 1.93851 -0.00006 0.00000 -0.00017 -0.00017 1.93834 A10 1.90257 0.00000 0.00000 0.00000 0.00000 1.90257 A11 1.88996 -0.00002 0.00000 -0.00006 -0.00006 1.88989 A12 1.90270 0.00001 0.00000 0.00004 0.00004 1.90274 A13 1.91189 0.00000 0.00000 0.00001 0.00001 1.91190 A14 2.10791 0.00054 0.00000 0.00151 0.00151 2.10942 A15 2.03246 0.00036 0.00000 0.00101 0.00100 2.03346 A16 2.11954 -0.00022 0.00000 -0.00061 -0.00061 2.11892 A17 2.13119 -0.00014 0.00000 -0.00039 -0.00039 2.13080 A18 2.10642 0.00027 0.00000 0.00077 0.00076 2.10719 A19 2.13587 -0.00019 0.00000 -0.00053 -0.00053 2.13533 A20 2.04066 -0.00008 0.00000 -0.00023 -0.00023 2.04043 A21 2.07579 -0.00042 0.00000 -0.00117 -0.00117 2.07462 A22 2.08365 0.00024 0.00000 0.00068 0.00068 2.08433 A23 2.11948 0.00020 0.00000 0.00055 0.00055 2.12003 A24 2.04760 -0.00158 0.00000 -0.00443 -0.00442 2.04318 A25 2.14476 0.00034 0.00000 0.00094 0.00094 2.14570 A26 2.09082 0.00124 0.00000 0.00349 0.00348 2.09430 A27 2.15080 0.00022 0.00000 0.00061 0.00060 2.15140 A28 2.09183 -0.00009 0.00000 -0.00025 -0.00024 2.09159 A29 2.04049 -0.00013 0.00000 -0.00036 -0.00035 2.04013 A30 2.06248 -0.00001 0.00000 -0.00002 -0.00002 2.06246 A31 2.12169 0.00010 0.00000 0.00027 0.00027 2.12197 A32 2.08510 -0.00004 0.00000 -0.00010 -0.00010 2.08500 A33 2.07292 0.00011 0.00000 0.00030 0.00030 2.07322 A34 2.08827 0.00003 0.00000 0.00008 0.00008 2.08835 A35 2.11074 -0.00001 0.00000 -0.00002 -0.00002 2.11072 A36 2.08412 -0.00002 0.00000 -0.00006 -0.00006 2.08406 A37 2.11083 0.00004 0.00000 0.00011 0.00011 2.11094 A38 2.06440 -0.00003 0.00000 -0.00007 -0.00007 2.06433 A39 2.10788 -0.00001 0.00000 -0.00002 -0.00002 2.10785 A40 2.08310 0.00002 0.00000 0.00005 0.00005 2.08315 A41 2.07522 -0.00001 0.00000 -0.00003 -0.00003 2.07520 A42 2.12480 -0.00001 0.00000 -0.00002 -0.00002 2.12477 A43 2.09829 0.00002 0.00000 0.00005 0.00005 2.09834 A44 2.05074 -0.00003 0.00000 -0.00009 -0.00009 2.05064 A45 2.13409 0.00001 0.00000 0.00002 0.00002 2.13411 A46 2.10396 -0.00000 0.00000 -0.00000 -0.00000 2.10396 A47 2.08755 0.00001 0.00000 0.00002 0.00002 2.08756 A48 2.09162 -0.00000 0.00000 -0.00001 -0.00001 2.09161 A49 2.08887 -0.00000 0.00000 -0.00000 -0.00000 2.08887 A50 2.08122 0.00002 0.00000 0.00004 0.00004 2.08126 A51 2.11302 -0.00002 0.00000 -0.00004 -0.00004 2.11298 A52 2.06300 0.00003 0.00000 0.00009 0.00009 2.06309 A53 1.92499 -0.00002 0.00000 -0.00006 -0.00006 1.92493 A54 1.92013 -0.00003 0.00000 -0.00007 -0.00007 1.92006 A55 1.87471 0.00001 0.00000 0.00004 0.00004 1.87475 A56 1.93846 -0.00002 0.00000 -0.00007 -0.00007 1.93839 A57 1.91887 0.00003 0.00000 0.00009 0.00009 1.91897 A58 1.88518 0.00003 0.00000 0.00008 0.00008 1.88526 A59 1.99505 0.00001 0.00000 0.00002 0.00002 1.99507 A60 1.89713 0.00002 0.00000 0.00006 0.00006 1.89719 A61 1.91226 -0.00003 0.00000 -0.00007 -0.00007 1.91219 A62 1.89840 0.00001 0.00000 0.00003 0.00003 1.89843 A63 1.89313 0.00000 0.00000 0.00001 0.00001 1.89314 A64 1.86340 -0.00002 0.00000 -0.00006 -0.00006 1.86334 A65 1.95265 0.00003 0.00000 0.00008 0.00008 1.95273 A66 1.94968 0.00003 0.00000 0.00010 0.00010 1.94978 A67 1.88049 0.00006 0.00000 0.00016 0.00016 1.88066 D1 1.03954 0.00002 0.00000 0.00006 0.00006 1.03959 D2 3.12912 0.00006 0.00000 0.00018 0.00018 3.12930 D3 -1.04671 0.00006 0.00000 0.00015 0.00015 -1.04656 D4 -3.13282 0.00002 0.00000 0.00006 0.00006 -3.13275 D5 -1.04324 0.00007 0.00000 0.00019 0.00019 -1.04305 D6 1.06412 0.00006 0.00000 0.00016 0.00016 1.06428 D7 -1.09124 0.00006 0.00000 0.00016 0.00016 -1.09108 D8 0.99834 0.00010 0.00000 0.00029 0.00029 0.99863 D9 3.10569 0.00009 0.00000 0.00026 0.00026 3.10595 D10 -2.92953 0.00009 0.00000 0.00026 0.00026 -2.92927 D11 1.21758 0.00012 0.00000 0.00034 0.00034 1.21792 D12 -0.81420 0.00007 0.00000 0.00019 0.00019 -0.81401 D13 -1.25766 -0.00051 0.00000 -0.00144 -0.00144 -1.25910 D14 1.78622 -0.00024 0.00000 -0.00067 -0.00067 1.78555 D15 0.83384 -0.00055 0.00000 -0.00155 -0.00155 0.83230 D16 -2.40546 -0.00028 0.00000 -0.00078 -0.00078 -2.40624 D17 2.93366 -0.00053 0.00000 -0.00150 -0.00150 2.93216 D18 -0.30565 -0.00026 0.00000 -0.00073 -0.00073 -0.30638 D19 0.04740 -0.00011 0.00000 -0.00031 -0.00031 0.04710 D20 -3.09888 -0.00005 0.00000 -0.00014 -0.00014 -3.09902 D21 -0.00546 0.00004 0.00000 0.00011 0.00011 -0.00535 D22 -3.13435 -0.00011 0.00000 -0.00030 -0.00029 -3.13464 D23 0.00152 0.00004 0.00000 0.00010 0.00010 0.00162 D24 -3.11622 0.00004 0.00000 0.00011 0.00011 -3.11612 D25 -3.14145 0.00007 0.00000 0.00021 0.00021 -3.14125 D26 0.02400 0.00008 0.00000 0.00021 0.00021 0.02421 D27 -0.02039 -0.00004 0.00000 -0.00012 -0.00012 -0.02051 D28 3.10884 0.00010 0.00000 0.00027 0.00027 3.10912 D29 3.12259 -0.00008 0.00000 -0.00023 -0.00023 3.12236 D30 -0.03136 0.00006 0.00000 0.00017 0.00017 -0.03120 D31 -3.13595 -0.00017 0.00000 -0.00048 -0.00048 -3.13642 D32 0.00419 -0.00013 0.00000 -0.00036 -0.00036 0.00383 D33 3.08357 0.00024 0.00000 0.00066 0.00066 3.08424 D34 0.04178 -0.00004 0.00000 -0.00013 -0.00013 0.04165 D35 -0.08061 0.00023 0.00000 0.00065 0.00065 -0.07996 D36 -3.12241 -0.00005 0.00000 -0.00014 -0.00014 -3.12254 D37 -3.10750 -0.00012 0.00000 -0.00035 -0.00035 -3.10785 D38 0.03863 -0.00018 0.00000 -0.00050 -0.00050 0.03813 D39 -0.06614 0.00012 0.00000 0.00034 0.00034 -0.06580 D40 3.07998 0.00007 0.00000 0.00019 0.00019 3.08017 D41 -0.14154 0.00038 0.00000 0.00106 0.00106 -0.14048 D42 -3.10369 0.00003 0.00000 0.00009 0.00009 -3.10360 D43 3.01197 0.00024 0.00000 0.00067 0.00067 3.01264 D44 0.04983 -0.00011 0.00000 -0.00030 -0.00030 0.04952 D45 -0.04252 0.00023 0.00000 0.00064 0.00064 -0.04188 D46 3.11097 0.00007 0.00000 0.00020 0.00020 3.11117 D47 -3.00240 -0.00013 0.00000 -0.00035 -0.00035 -3.00275 D48 0.15110 -0.00028 0.00000 -0.00080 -0.00080 0.15030 D49 0.00479 0.00025 0.00000 0.00071 0.00071 0.00551 D50 3.13355 0.00048 0.00000 0.00133 0.00133 3.13488 D51 0.01332 -0.00031 0.00000 -0.00086 -0.00086 0.01246 D52 -3.11512 -0.00053 0.00000 -0.00149 -0.00149 -3.11661 D53 -3.13999 -0.00015 0.00000 -0.00042 -0.00042 -3.14041 D54 0.01476 -0.00038 0.00000 -0.00105 -0.00105 0.01371 D55 3.12781 0.00056 0.00000 0.00158 0.00158 3.12939 D56 -0.02571 0.00001 0.00000 0.00002 0.00002 -0.02569 D57 -0.00191 0.00041 0.00000 0.00113 0.00113 -0.00077 D58 3.12775 -0.00015 0.00000 -0.00042 -0.00042 3.12733 D59 3.14005 -0.00014 0.00000 -0.00040 -0.00040 3.13964 D60 0.01034 -0.00016 0.00000 -0.00046 -0.00046 0.00988 D61 -0.01436 0.00008 0.00000 0.00022 0.00022 -0.01415 D62 3.13912 0.00006 0.00000 0.00016 0.00016 3.13928 D63 0.00114 0.00019 0.00000 0.00054 0.00054 0.00169 D64 -3.12835 -0.00003 0.00000 -0.00008 -0.00008 -3.12842 D65 3.13050 0.00021 0.00000 0.00060 0.00060 3.13110 D66 0.00101 -0.00001 0.00000 -0.00002 -0.00002 0.00099 D67 -0.01107 -0.00014 0.00000 -0.00039 -0.00039 -0.01146 D68 3.11725 -0.00019 0.00000 -0.00052 -0.00052 3.11673 D69 -3.14015 0.00044 0.00000 0.00124 0.00124 -3.13890 D70 -0.01182 0.00040 0.00000 0.00111 0.00111 -0.01071 D71 1.83782 0.00100 0.00000 0.00279 0.00279 1.84060 D72 -1.31597 0.00043 0.00000 0.00120 0.00120 -1.31477 D73 0.01150 -0.00016 0.00000 -0.00046 -0.00046 0.01104 D74 -3.11658 -0.00011 0.00000 -0.00032 -0.00032 -3.11690 D75 3.14096 0.00006 0.00000 0.00017 0.00017 3.14113 D76 0.01289 0.00011 0.00000 0.00030 0.00030 0.01319 D77 2.03650 0.00020 0.00000 0.00056 0.00056 2.03706 D78 -0.10778 0.00026 0.00000 0.00074 0.00074 -0.10704 D79 -2.15563 0.00024 0.00000 0.00066 0.00066 -2.15497 D80 3.03865 0.00013 0.00000 0.00035 0.00035 3.03901 D81 0.91442 0.00009 0.00000 0.00025 0.00025 0.91467 D82 -1.11582 0.00012 0.00000 0.00033 0.00033 -1.11549 D83 -1.11101 0.00006 0.00000 0.00017 0.00017 -1.11084 D84 3.04794 0.00003 0.00000 0.00007 0.00007 3.04801 D85 1.01770 0.00005 0.00000 0.00015 0.00015 1.01785 D86 0.97449 0.00010 0.00000 0.00029 0.00029 0.97477 D87 -1.14975 0.00007 0.00000 0.00019 0.00019 -1.14956 D88 3.10320 0.00009 0.00000 0.00026 0.00026 3.10347 D89 1.03422 0.00006 0.00000 0.00016 0.00016 1.03439 D90 -1.07568 -0.00006 0.00000 -0.00017 -0.00017 -1.07585 D91 -3.12543 0.00010 0.00000 0.00028 0.00028 -3.12515 D92 1.04786 -0.00002 0.00000 -0.00006 -0.00006 1.04780 D93 -1.10494 0.00008 0.00000 0.00023 0.00023 -1.10470 D94 3.06835 -0.00004 0.00000 -0.00010 -0.00010 3.06824 Item Value Threshold Converged? Maximum Force 0.017853 0.000450 NO RMS Force 0.001318 0.000300 NO Maximum Displacement 0.057758 0.001800 NO RMS Displacement 0.005506 0.001200 NO Predicted change in Energy=-7.592865D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 7.046805 -5.476845 2.401291 2 6 0 6.907180 -6.012619 3.813037 3 8 0 6.878127 -6.542900 1.521560 4 7 0 5.486312 -2.144483 1.879052 5 6 0 3.813992 -3.860510 1.739568 6 6 0 4.748171 -4.784448 1.941864 7 7 0 6.059020 -4.428887 2.107557 8 6 0 6.456606 -3.085170 2.119835 9 1 0 8.006285 -5.006968 2.275458 10 1 0 7.658477 -6.773337 3.986803 11 1 0 7.045256 -5.210520 4.527943 12 1 0 5.930118 -6.458124 3.965976 13 1 0 7.143529 -6.279885 0.649706 14 6 0 4.260802 -2.491003 1.704642 15 8 0 7.619517 -2.796732 2.332966 16 7 0 3.326593 -1.551301 1.461677 17 1 0 4.523649 -5.831553 1.962155 18 8 0 2.498357 -4.200772 1.572494 19 1 0 3.589867 -0.594376 1.543657 20 6 0 1.977454 -1.882442 1.311109 21 6 0 1.587499 -3.212160 1.362705 22 6 0 0.265797 -3.567501 1.187629 23 6 0 1.021862 -0.900330 1.096903 24 6 0 -0.680490 -2.579048 0.974855 25 1 0 -0.002400 -4.606088 1.231363 26 6 0 -0.308951 -1.246192 0.935301 27 8 0 1.444621 0.391604 1.070413 28 1 0 -1.712484 -2.850233 0.850182 29 1 0 -1.038835 -0.471507 0.793331 30 6 0 1.521103 1.047602 -0.187808 31 6 0 0.551235 2.223345 -0.230935 32 1 0 1.315684 0.343489 -0.986489 33 1 0 2.539203 1.403003 -0.307361 34 7 0 0.652705 3.037063 -1.426242 35 1 0 0.727748 2.851269 0.634408 36 1 0 -0.466387 1.857711 -0.149645 37 1 0 0.481903 2.503645 -2.256579 38 1 0 1.558063 3.456201 -1.513379 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.516434 0.000000 3 O 1.392427 2.352213 0.000000 4 N 3.716519 4.552102 4.627205 0.000000 5 C 3.674438 4.301006 4.078194 2.400178 0.000000 6 C 2.444219 3.109824 2.793836 2.741936 1.329389 7 N 1.469767 2.477144 2.341662 2.366160 2.344913 8 C 2.479448 3.411730 3.534333 1.372713 2.780137 9 H 1.075741 2.140914 2.049436 3.834217 4.379139 10 H 2.137494 1.083206 2.596049 5.530570 5.321155 11 H 2.143263 1.083291 3.292645 4.341372 4.476452 12 H 2.158271 1.084673 2.623181 4.812454 4.022745 13 H 1.929321 3.183387 0.948548 4.621603 4.257580 14 C 4.142751 4.883689 4.827191 1.285445 1.440974 15 O 2.741473 3.611089 3.904077 2.276408 3.995718 16 N 5.489331 6.184888 6.126422 2.278256 2.376390 17 H 2.585532 3.023204 2.498740 3.811576 2.106696 18 O 4.796213 5.266929 4.966946 3.640079 1.369156 19 H 6.043548 6.746258 6.796917 2.472210 3.279672 20 C 6.309243 6.900738 6.766147 3.564169 2.732984 21 C 6.000957 6.491971 6.253784 4.075204 2.349395 22 C 7.148471 7.548465 7.258610 5.454981 3.602802 23 C 7.677621 8.255292 8.143388 4.700104 4.119669 24 C 8.375144 8.798716 8.552409 6.247868 4.735747 25 H 7.198489 7.509038 7.153818 6.050203 3.921608 26 C 8.611313 9.114424 8.947229 5.939921 4.947744 27 O 8.221582 8.852999 8.821217 4.839514 4.913468 28 H 9.275245 9.647683 9.374707 7.306114 5.688023 29 H 9.644507 10.147004 10.003520 6.823135 5.994217 30 C 8.933378 9.739779 9.446448 5.494015 5.749929 31 C 10.412204 11.161668 10.952071 6.919895 7.179259 32 H 8.843026 9.731412 9.200731 5.638747 5.598799 33 H 8.659538 9.541925 9.236265 5.103970 5.789609 34 N 11.314644 12.184631 11.799200 7.819024 8.221473 35 H 10.602351 11.263106 11.263420 7.010749 7.469556 36 H 10.805140 11.489753 11.282955 7.454380 7.388425 37 H 11.334987 12.274003 11.705810 7.984525 8.220370 38 H 11.191526 12.109596 11.725867 7.635928 8.318963 6 7 8 9 10 6 C 0.000000 7 N 1.368285 0.000000 8 C 2.416189 1.401357 0.000000 9 H 3.282698 2.038187 2.473667 0.000000 10 H 4.075210 3.403862 4.304955 2.483894 0.000000 11 H 3.485103 2.727981 3.265364 2.457376 1.763880 12 H 2.880142 2.754658 3.881010 3.045352 1.756991 13 H 3.105438 2.593778 3.583203 2.237796 3.412459 14 C 2.356627 2.674196 2.312353 4.548027 5.923752 15 O 3.514058 2.269337 1.216956 2.244558 4.306981 16 N 3.564366 4.020425 3.547240 5.873958 7.239554 17 H 1.071098 2.084701 3.362113 3.592610 3.848805 18 O 2.353461 3.607860 4.148722 5.610827 6.250906 19 H 4.365426 4.595452 3.841124 6.285797 7.791156 20 C 4.061571 4.876258 4.707801 6.858529 7.959536 21 C 3.577340 4.693584 4.929257 6.727203 7.511634 22 C 4.705476 5.928717 6.279154 7.947992 8.530209 23 C 5.448460 6.232584 5.946122 8.187529 9.321394 24 C 5.938792 7.079966 7.246053 9.112980 9.808275 25 H 4.806719 6.126984 6.694874 8.086400 8.424871 26 C 6.253552 7.214901 7.110396 9.224023 10.165673 27 O 6.201967 6.753183 6.189446 8.582083 9.922385 28 H 6.831765 8.029285 8.270505 10.056708 10.632217 29 H 7.308216 8.232107 8.048135 10.226499 11.205113 30 C 6.997306 7.473508 6.838437 9.207773 10.782478 31 C 8.452485 8.947426 8.281296 10.683501 12.216485 32 H 6.830298 7.405940 6.916216 9.166888 10.752390 33 H 6.944286 7.227163 6.432809 8.811791 10.559325 34 N 9.449499 9.872001 9.151048 11.510176 13.214608 35 H 8.727968 9.142938 8.382579 10.836145 12.325040 36 H 8.699673 9.337945 8.804002 11.170994 12.554625 37 H 9.431027 9.910092 9.278197 11.557032 13.287040 38 H 9.488087 9.774682 8.943462 11.294250 13.119090 11 12 13 14 15 11 H 0.000000 12 H 1.765179 0.000000 13 H 4.024167 3.535785 0.000000 14 C 4.808324 4.861923 4.876334 0.000000 15 O 3.312714 4.350469 3.897728 3.430631 0.000000 16 N 6.051473 6.093173 6.130890 1.347152 4.554057 17 H 3.650678 2.527062 2.964337 3.360755 4.351096 18 O 5.516209 4.754091 5.172222 2.459062 5.364320 19 H 6.492647 6.762244 6.764073 2.018233 4.659556 20 C 6.863434 6.603690 6.816398 2.395598 5.806289 21 C 6.618103 6.014286 6.386609 2.789899 6.123661 22 C 7.734227 6.939700 7.412799 4.169678 7.482184 23 C 8.162784 7.950574 8.161765 3.659279 6.975187 24 C 8.901473 8.227646 8.661246 4.995669 8.413202 25 H 7.803988 6.789913 7.362352 4.782517 7.910810 26 C 9.094357 8.676129 8.997727 4.798342 8.198673 27 O 8.643229 8.684627 8.784266 4.079528 7.063205 28 H 9.787486 9.007464 9.499035 6.044774 9.449219 29 H 10.087521 9.719648 10.035386 5.744128 9.096384 30 C 9.587422 9.645168 9.273898 4.858914 7.637006 31 C 10.958174 11.041483 10.795314 6.303367 9.040762 32 H 9.699690 9.595929 8.972737 4.893900 7.785762 33 H 9.350046 9.568544 9.007917 4.709070 7.100612 34 N 12.014144 12.127889 11.543218 7.306184 9.833681 35 H 10.957325 11.172681 11.159770 6.493670 9.070915 36 H 11.325392 11.269726 11.170061 6.685508 9.654483 37 H 12.190803 12.194939 11.400621 7.410659 10.005171 38 H 11.904575 12.142160 11.431000 7.282150 9.520229 16 17 18 19 20 16 N 0.000000 17 H 4.472581 0.000000 18 O 2.778120 2.629276 0.000000 19 H 0.995862 5.336208 3.768066 0.000000 20 C 1.397319 4.743674 2.390463 2.076793 0.000000 21 C 2.406802 3.980143 1.360524 3.300760 1.386678 22 C 3.675410 4.884171 2.352334 4.473888 2.405087 23 C 2.422521 6.109676 3.646799 2.624471 1.386934 24 C 4.165330 6.215836 3.618318 4.743249 2.768211 25 H 4.524043 4.745624 2.556254 5.394048 3.368149 26 C 3.686101 6.740474 4.125110 3.999468 2.402852 27 O 2.733091 7.000236 4.738392 2.407945 2.348006 28 H 5.239603 7.001008 4.480722 5.803854 3.842488 29 H 4.546383 7.812648 5.198676 4.690732 3.369990 30 C 3.568598 7.807714 5.621309 3.158140 3.322675 31 C 4.981516 9.245059 6.950750 4.507994 4.611886 32 H 3.691545 7.557559 5.347656 3.528901 3.266753 33 H 3.532335 7.837572 5.910822 2.918850 3.705288 34 N 6.045068 10.252697 8.048920 5.534851 5.783562 35 H 5.178899 9.568865 7.331190 4.570660 4.942440 36 H 5.348310 9.406644 6.961371 5.033210 4.700522 37 H 6.193568 10.178849 7.979793 5.805081 5.848319 38 H 6.087178 10.350673 8.308791 5.466340 6.054316 21 22 23 24 25 21 C 0.000000 22 C 1.379788 0.000000 23 C 2.394818 2.773747 0.000000 24 C 2.386427 1.384836 2.393949 0.000000 25 H 2.118506 1.073548 3.847056 2.152787 0.000000 26 C 2.764820 2.404680 1.384485 1.384237 3.386817 27 O 3.618420 4.132539 1.359603 3.653765 5.205449 28 H 3.359101 2.131183 3.367438 1.074289 2.480466 29 H 3.838358 3.382709 2.126621 2.145482 4.284954 30 C 4.533660 4.976626 2.386245 4.399022 6.024892 31 C 5.758320 5.968895 3.426659 5.102358 7.006140 32 H 4.270274 4.596183 2.444165 4.046332 5.581625 33 H 4.999459 5.666505 3.095096 5.278942 6.703476 34 N 6.906870 7.113529 4.691013 6.251671 8.118485 35 H 6.167233 6.459107 3.791424 5.620265 7.516758 36 H 5.675319 5.635364 3.372767 4.582049 6.625946 37 H 6.855070 6.983416 4.808788 6.134093 7.934015 38 H 7.262215 7.635300 5.106902 6.901208 8.658474 26 27 28 29 30 26 C 0.000000 27 O 2.403257 0.000000 28 H 2.133096 4.530487 0.000000 29 H 1.073789 2.643726 2.472928 0.000000 30 C 3.141968 1.421022 5.169780 3.134264 0.000000 31 C 3.760015 2.418041 5.659897 3.292366 1.524754 32 H 2.976542 2.061502 4.768964 3.061983 1.084373 33 H 4.083432 2.029605 6.124276 4.186605 1.084956 34 N 4.984771 3.722751 6.740659 4.483066 2.499158 35 H 4.237271 2.598838 6.205514 3.766551 2.135103 36 H 3.291824 2.699993 4.971634 2.577238 2.146590 37 H 4.987466 4.056651 6.567443 4.523950 2.734924 38 H 5.620879 4.010064 7.486923 5.243251 2.749519 31 32 33 34 35 31 C 0.000000 32 H 2.165434 0.000000 33 H 2.151933 1.755216 0.000000 34 N 1.449549 2.808605 2.735128 0.000000 35 H 1.083634 3.043343 2.503152 2.070370 0.000000 36 H 1.084367 2.483737 3.043880 2.067109 1.740073 37 H 2.046120 2.640945 3.040287 1.001582 2.922172 38 H 2.044089 3.166281 2.575411 1.001470 2.380831 36 37 38 36 H 0.000000 37 H 2.399095 0.000000 38 H 2.917763 1.617971 0.000000 Stoichiometry C14H16N4O4 Framework group C1[X(C14H16N4O4)] Deg. of freedom 108 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.872177 -0.386045 0.270478 2 6 0 5.520641 0.246404 -0.945694 3 8 0 5.224296 0.371586 1.384416 4 7 0 1.425818 -1.642933 -0.325642 5 6 0 1.373015 0.720530 0.089220 6 6 0 2.691806 0.718492 0.256733 7 7 0 3.408431 -0.442226 0.150024 8 6 0 2.791374 -1.654673 -0.186148 9 1 0 5.189039 -1.409174 0.370594 10 1 0 6.596072 0.258265 -0.816687 11 1 0 5.278005 -0.325508 -1.833142 12 1 0 5.182798 1.268280 -1.080395 13 1 0 4.993198 -0.099577 2.174570 14 6 0 0.759892 -0.550246 -0.203379 15 8 0 3.463298 -2.658112 -0.336522 16 7 0 -0.580607 -0.563770 -0.336410 17 1 0 3.239956 1.605987 0.499910 18 8 0 0.642494 1.873901 0.192492 19 1 0 -1.013679 -1.404666 -0.647989 20 6 0 -1.335883 0.609033 -0.255220 21 6 0 -0.705319 1.813676 0.016993 22 6 0 -1.432188 2.980893 0.131362 23 6 0 -2.711569 0.584659 -0.429809 24 6 0 -2.805261 2.945665 -0.045278 25 1 0 -0.913533 3.896278 0.344842 26 6 0 -3.447367 1.753343 -0.331948 27 8 0 -3.287316 -0.614292 -0.711857 28 1 0 -3.373679 3.854074 0.030815 29 1 0 -4.508536 1.720207 -0.492713 30 6 0 -4.017489 -1.267445 0.317485 31 6 0 -5.485144 -1.396153 -0.075326 32 1 0 -3.909861 -0.725058 1.250274 33 1 0 -3.581966 -2.252303 0.449780 34 7 0 -6.285869 -2.169129 0.853404 35 1 0 -5.543682 -1.857537 -1.054082 36 1 0 -5.924030 -0.408934 -0.168225 37 1 0 -6.276762 -1.773258 1.773387 38 1 0 -5.962037 -3.114137 0.924376 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6062911 0.1327293 0.1133843 Standard basis: 6-31G(d) (6D, 7F) There are 362 symmetry adapted cartesian basis functions of A symmetry. There are 362 symmetry adapted basis functions of A symmetry. 362 basis functions, 680 primitive gaussians, 362 cartesian basis functions 80 alpha electrons 80 beta electrons nuclear repulsion energy 1790.5419906530 Hartrees. NAtoms= 38 NActive= 38 NUniq= 38 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 362 RedAO= T EigKep= 2.95D-04 NBF= 362 NBsUse= 362 1.00D-06 EigRej= -1.00D+00 NBFU= 362 Initial guess from the checkpoint file: "gau.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 0.000519 0.000048 -0.000127 Ang= 0.06 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1056.70363328 A.U. after 12 cycles NFock= 12 Conv=0.49D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000728616 -0.000289285 -0.000263234 2 6 0.000203134 0.000332158 0.000174779 3 8 -0.000636178 0.000117262 0.000220735 4 7 0.005169336 -0.002004472 0.001471547 5 6 -0.000050634 0.000262014 0.000142742 6 6 -0.000003661 0.000479872 -0.000793069 7 7 0.002388359 0.004602700 0.001668775 8 6 0.020922738 0.005385827 0.003860098 9 1 0.000005095 0.000045578 -0.000454686 10 1 0.000014884 0.000057706 -0.000023480 11 1 -0.000096205 0.000017984 -0.000044043 12 1 0.000024369 -0.000131286 -0.000039307 13 1 0.000240422 -0.000061798 -0.000020490 14 6 -0.000878595 -0.000823353 -0.000943742 15 8 -0.028942467 -0.007899358 -0.005280060 16 7 0.000134661 -0.000164313 0.001951619 17 1 0.000107398 0.000052817 0.000043880 18 8 0.000666258 -0.000139754 -0.000525379 19 1 0.000135329 0.000090179 -0.000596157 20 6 -0.000140964 -0.000078378 -0.000002390 21 6 -0.000129320 0.000187053 -0.000348158 22 6 -0.000032792 0.000023016 0.000567950 23 6 0.000275532 -0.000035048 -0.001667918 24 6 -0.000099361 0.000060648 0.000686298 25 1 0.000024035 -0.000011913 -0.000162657 26 6 0.000003993 0.000003281 0.000116463 27 8 0.000247438 -0.000325399 0.000425600 28 1 0.000021991 -0.000005878 -0.000100023 29 1 0.000016926 -0.000018477 -0.000115437 30 6 -0.000307275 0.000251975 -0.000038597 31 6 0.000063583 0.000117923 -0.000001538 32 1 -0.000100832 0.000068505 -0.000035167 33 1 0.000037929 -0.000098895 0.000085741 34 7 0.000145991 -0.000222944 -0.000102809 35 1 0.000011772 0.000057076 -0.000046112 36 1 0.000012200 -0.000013640 0.000133141 37 1 -0.000149620 0.000038277 0.000012228 38 1 -0.000034084 0.000072344 0.000042856 ------------------------------------------------------------------- Cartesian Forces: Max 0.028942467 RMS 0.003611318 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.030454113 RMS 0.002238220 Search for a local minimum. Step number 65 out of a maximum of 211 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 24 25 26 27 28 29 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 31 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 -1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 -1 0 1 1 1 1 0 1 1 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00508014 RMS(Int)= 0.00000444 Iteration 2 RMS(Cart)= 0.00000849 RMS(Int)= 0.00000056 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000056 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86565 -0.00005 0.00000 -0.00008 -0.00008 2.86557 R2 2.63131 -0.00012 0.00000 -0.00020 -0.00020 2.63111 R3 2.77746 0.00017 0.00000 0.00028 0.00028 2.77774 R4 2.03286 0.00008 0.00000 0.00013 0.00013 2.03298 R5 2.04696 -0.00003 0.00000 -0.00006 -0.00006 2.04691 R6 2.04712 -0.00003 0.00000 -0.00005 -0.00005 2.04708 R7 2.04973 0.00003 0.00000 0.00004 0.00004 2.04978 R8 1.79250 0.00007 0.00000 0.00011 0.00011 1.79261 R9 2.59405 -0.00514 0.00000 -0.00843 -0.00843 2.58562 R10 2.42914 0.00057 0.00000 0.00093 0.00093 2.43007 R11 2.51218 -0.00046 0.00000 -0.00075 -0.00075 2.51143 R12 2.72305 -0.00070 0.00000 -0.00115 -0.00115 2.72190 R13 2.58733 -0.00046 0.00000 -0.00075 -0.00075 2.58658 R14 2.58568 -0.00034 0.00000 -0.00056 -0.00055 2.58513 R15 2.02408 -0.00007 0.00000 -0.00012 -0.00012 2.02396 R16 2.64818 -0.00559 0.00000 -0.00918 -0.00918 2.63900 R17 2.29971 -0.03045 0.00000 -0.05000 -0.05000 2.24971 R18 2.54575 -0.00046 0.00000 -0.00076 -0.00076 2.54499 R19 1.88191 0.00007 0.00000 0.00012 0.00012 1.88203 R20 2.64055 0.00008 0.00000 0.00013 0.00013 2.64068 R21 2.57102 0.00023 0.00000 0.00037 0.00037 2.57139 R22 2.62044 -0.00004 0.00000 -0.00006 -0.00006 2.62038 R23 2.62093 -0.00006 0.00000 -0.00009 -0.00009 2.62083 R24 2.60742 -0.00006 0.00000 -0.00010 -0.00010 2.60732 R25 2.61696 0.00001 0.00000 0.00002 0.00002 2.61698 R26 2.02871 -0.00000 0.00000 -0.00000 -0.00000 2.02871 R27 2.61630 -0.00001 0.00000 -0.00002 -0.00002 2.61628 R28 2.56928 -0.00008 0.00000 -0.00014 -0.00014 2.56914 R29 2.61583 0.00002 0.00000 0.00003 0.00003 2.61585 R30 2.03011 -0.00001 0.00000 -0.00001 -0.00001 2.03010 R31 2.02917 -0.00001 0.00000 -0.00002 -0.00002 2.02915 R32 2.68534 0.00006 0.00000 0.00010 0.00010 2.68545 R33 2.88137 0.00001 0.00000 0.00001 0.00001 2.88138 R34 2.04917 0.00000 0.00000 0.00000 0.00000 2.04917 R35 2.05027 -0.00001 0.00000 -0.00001 -0.00001 2.05026 R36 2.73925 -0.00003 0.00000 -0.00004 -0.00004 2.73921 R37 2.04777 -0.00000 0.00000 -0.00000 -0.00000 2.04777 R38 2.04916 0.00000 0.00000 0.00001 0.00001 2.04916 R39 1.89272 -0.00001 0.00000 -0.00001 -0.00001 1.89271 R40 1.89250 -0.00000 0.00000 -0.00001 -0.00001 1.89250 A1 1.88234 0.00008 0.00000 0.00012 0.00012 1.88246 A2 1.95637 -0.00005 0.00000 -0.00008 -0.00008 1.95629 A3 1.92340 0.00005 0.00000 0.00008 0.00008 1.92348 A4 1.91581 -0.00006 0.00000 -0.00010 -0.00010 1.91571 A5 1.94825 0.00004 0.00000 0.00006 0.00006 1.94831 A6 1.83860 -0.00005 0.00000 -0.00009 -0.00009 1.83852 A7 1.91092 -0.00005 0.00000 -0.00008 -0.00008 1.91084 A8 1.91882 -0.00002 0.00000 -0.00004 -0.00004 1.91878 A9 1.93834 0.00001 0.00000 0.00001 0.00001 1.93835 A10 1.90257 0.00005 0.00000 0.00008 0.00008 1.90265 A11 1.88989 -0.00001 0.00000 -0.00001 -0.00001 1.88988 A12 1.90274 0.00003 0.00000 0.00004 0.00004 1.90278 A13 1.91190 0.00002 0.00000 0.00003 0.00003 1.91193 A14 2.10942 -0.00093 0.00000 -0.00153 -0.00153 2.10789 A15 2.03346 -0.00060 0.00000 -0.00098 -0.00098 2.03248 A16 2.11892 0.00036 0.00000 0.00059 0.00059 2.11952 A17 2.13080 0.00024 0.00000 0.00039 0.00039 2.13119 A18 2.10719 -0.00049 0.00000 -0.00080 -0.00080 2.10639 A19 2.13533 0.00034 0.00000 0.00057 0.00057 2.13590 A20 2.04043 0.00014 0.00000 0.00024 0.00024 2.04067 A21 2.07462 0.00079 0.00000 0.00130 0.00130 2.07592 A22 2.08433 -0.00045 0.00000 -0.00075 -0.00075 2.08358 A23 2.12003 -0.00031 0.00000 -0.00051 -0.00051 2.11952 A24 2.04318 0.00271 0.00000 0.00445 0.00445 2.04763 A25 2.14570 -0.00055 0.00000 -0.00090 -0.00090 2.14480 A26 2.09430 -0.00216 0.00000 -0.00355 -0.00355 2.09075 A27 2.15140 -0.00037 0.00000 -0.00061 -0.00061 2.15079 A28 2.09159 0.00016 0.00000 0.00027 0.00027 2.09186 A29 2.04013 0.00021 0.00000 0.00034 0.00034 2.04048 A30 2.06246 0.00010 0.00000 0.00016 0.00016 2.06262 A31 2.12197 -0.00014 0.00000 -0.00022 -0.00022 2.12174 A32 2.08500 0.00009 0.00000 0.00015 0.00015 2.08515 A33 2.07322 -0.00018 0.00000 -0.00030 -0.00030 2.07292 A34 2.08835 -0.00005 0.00000 -0.00008 -0.00008 2.08827 A35 2.11072 0.00001 0.00000 0.00002 0.00002 2.11074 A36 2.08406 0.00004 0.00000 0.00007 0.00007 2.08413 A37 2.11094 -0.00007 0.00000 -0.00011 -0.00011 2.11083 A38 2.06433 0.00005 0.00000 0.00008 0.00008 2.06441 A39 2.10785 0.00002 0.00000 0.00004 0.00004 2.10789 A40 2.08315 -0.00004 0.00000 -0.00006 -0.00006 2.08309 A41 2.07520 0.00002 0.00000 0.00003 0.00003 2.07523 A42 2.12477 0.00002 0.00000 0.00003 0.00003 2.12480 A43 2.09834 -0.00004 0.00000 -0.00006 -0.00006 2.09829 A44 2.05064 -0.00004 0.00000 -0.00007 -0.00007 2.05057 A45 2.13411 0.00007 0.00000 0.00012 0.00012 2.13423 A46 2.10396 0.00001 0.00000 0.00002 0.00002 2.10398 A47 2.08756 -0.00001 0.00000 -0.00001 -0.00001 2.08755 A48 2.09161 -0.00000 0.00000 -0.00001 -0.00001 2.09160 A49 2.08887 -0.00000 0.00000 -0.00000 -0.00000 2.08887 A50 2.08126 0.00001 0.00000 0.00001 0.00001 2.08127 A51 2.11298 -0.00001 0.00000 -0.00001 -0.00001 2.11297 A52 2.06309 0.00007 0.00000 0.00011 0.00011 2.06320 A53 1.92493 -0.00002 0.00000 -0.00003 -0.00003 1.92490 A54 1.92006 -0.00002 0.00000 -0.00003 -0.00003 1.92003 A55 1.87475 0.00001 0.00000 0.00002 0.00002 1.87476 A56 1.93839 -0.00002 0.00000 -0.00003 -0.00003 1.93835 A57 1.91897 0.00003 0.00000 0.00005 0.00005 1.91901 A58 1.88526 0.00002 0.00000 0.00004 0.00004 1.88530 A59 1.99507 0.00000 0.00000 0.00001 0.00001 1.99508 A60 1.89719 0.00002 0.00000 0.00003 0.00003 1.89722 A61 1.91219 -0.00002 0.00000 -0.00003 -0.00003 1.91216 A62 1.89843 0.00001 0.00000 0.00002 0.00002 1.89845 A63 1.89314 0.00000 0.00000 0.00001 0.00001 1.89315 A64 1.86334 -0.00002 0.00000 -0.00003 -0.00003 1.86331 A65 1.95273 0.00003 0.00000 0.00006 0.00006 1.95279 A66 1.94978 0.00004 0.00000 0.00006 0.00006 1.94984 A67 1.88066 0.00005 0.00000 0.00008 0.00008 1.88074 D1 1.03959 0.00010 0.00000 0.00017 0.00017 1.03976 D2 3.12930 0.00012 0.00000 0.00019 0.00019 3.12949 D3 -1.04656 0.00014 0.00000 0.00023 0.00023 -1.04633 D4 -3.13275 0.00005 0.00000 0.00007 0.00007 -3.13268 D5 -1.04305 0.00006 0.00000 0.00010 0.00010 -1.04295 D6 1.06428 0.00008 0.00000 0.00013 0.00013 1.06441 D7 -1.09108 -0.00002 0.00000 -0.00003 -0.00003 -1.09111 D8 0.99863 -0.00001 0.00000 -0.00001 -0.00001 0.99862 D9 3.10595 0.00002 0.00000 0.00003 0.00003 3.10598 D10 -2.92927 0.00007 0.00000 0.00012 0.00012 -2.92915 D11 1.21792 0.00012 0.00000 0.00021 0.00021 1.21813 D12 -0.81401 0.00020 0.00000 0.00034 0.00034 -0.81367 D13 -1.25910 -0.00049 0.00000 -0.00081 -0.00081 -1.25991 D14 1.78555 -0.00025 0.00000 -0.00040 -0.00040 1.78515 D15 0.83230 -0.00047 0.00000 -0.00078 -0.00078 0.83152 D16 -2.40624 -0.00022 0.00000 -0.00037 -0.00037 -2.40661 D17 2.93216 -0.00049 0.00000 -0.00080 -0.00080 2.93136 D18 -0.30638 -0.00024 0.00000 -0.00040 -0.00040 -0.30678 D19 0.04710 -0.00010 0.00000 -0.00016 -0.00016 0.04693 D20 -3.09902 -0.00012 0.00000 -0.00020 -0.00020 -3.09922 D21 -0.00535 0.00011 0.00000 0.00018 0.00018 -0.00517 D22 -3.13464 -0.00001 0.00000 -0.00002 -0.00002 -3.13466 D23 0.00162 0.00001 0.00000 0.00001 0.00001 0.00163 D24 -3.11612 -0.00002 0.00000 -0.00004 -0.00004 -3.11615 D25 -3.14125 0.00008 0.00000 0.00013 0.00013 -3.14111 D26 0.02421 0.00005 0.00000 0.00008 0.00008 0.02429 D27 -0.02051 0.00001 0.00000 0.00002 0.00002 -0.02049 D28 3.10912 0.00013 0.00000 0.00021 0.00021 3.10933 D29 3.12236 -0.00006 0.00000 -0.00010 -0.00010 3.12226 D30 -0.03120 0.00005 0.00000 0.00009 0.00009 -0.03111 D31 -3.13642 -0.00021 0.00000 -0.00034 -0.00034 -3.13676 D32 0.00383 -0.00013 0.00000 -0.00021 -0.00021 0.00362 D33 3.08424 0.00013 0.00000 0.00022 0.00022 3.08445 D34 0.04165 -0.00012 0.00000 -0.00019 -0.00019 0.04146 D35 -0.07996 0.00016 0.00000 0.00027 0.00027 -0.07969 D36 -3.12254 -0.00008 0.00000 -0.00014 -0.00014 -3.12268 D37 -3.10785 -0.00023 0.00000 -0.00038 -0.00038 -3.10822 D38 0.03813 -0.00021 0.00000 -0.00035 -0.00035 0.03778 D39 -0.06580 0.00009 0.00000 0.00014 0.00014 -0.06566 D40 3.08017 0.00011 0.00000 0.00017 0.00017 3.08035 D41 -0.14048 0.00035 0.00000 0.00058 0.00058 -0.13990 D42 -3.10360 0.00000 0.00000 0.00000 0.00000 -3.10359 D43 3.01264 0.00024 0.00000 0.00040 0.00040 3.01304 D44 0.04952 -0.00011 0.00000 -0.00017 -0.00017 0.04935 D45 -0.04188 0.00023 0.00000 0.00037 0.00037 -0.04151 D46 3.11117 0.00007 0.00000 0.00012 0.00012 3.11129 D47 -3.00275 -0.00013 0.00000 -0.00021 -0.00021 -3.00296 D48 0.15030 -0.00028 0.00000 -0.00046 -0.00046 0.14984 D49 0.00551 0.00024 0.00000 0.00040 0.00040 0.00590 D50 3.13488 0.00044 0.00000 0.00073 0.00073 3.13561 D51 0.01246 -0.00029 0.00000 -0.00048 -0.00048 0.01198 D52 -3.11661 -0.00050 0.00000 -0.00082 -0.00082 -3.11743 D53 -3.14041 -0.00014 0.00000 -0.00023 -0.00023 -3.14064 D54 0.01371 -0.00035 0.00000 -0.00057 -0.00057 0.01314 D55 3.12939 0.00052 0.00000 0.00086 0.00086 3.13025 D56 -0.02569 0.00001 0.00000 0.00002 0.00002 -0.02566 D57 -0.00077 0.00037 0.00000 0.00061 0.00061 -0.00016 D58 3.12733 -0.00014 0.00000 -0.00023 -0.00023 3.12710 D59 3.13964 -0.00012 0.00000 -0.00020 -0.00020 3.13944 D60 0.00988 -0.00015 0.00000 -0.00024 -0.00024 0.00964 D61 -0.01415 0.00008 0.00000 0.00013 0.00013 -0.01402 D62 3.13928 0.00005 0.00000 0.00009 0.00009 3.13937 D63 0.00169 0.00017 0.00000 0.00028 0.00028 0.00197 D64 -3.12842 -0.00003 0.00000 -0.00005 -0.00005 -3.12847 D65 3.13110 0.00020 0.00000 0.00032 0.00032 3.13142 D66 0.00099 -0.00000 0.00000 -0.00000 -0.00000 0.00098 D67 -0.01146 -0.00013 0.00000 -0.00021 -0.00021 -0.01167 D68 3.11673 -0.00017 0.00000 -0.00028 -0.00028 3.11645 D69 -3.13890 0.00041 0.00000 0.00067 0.00067 -3.13823 D70 -0.01071 0.00037 0.00000 0.00060 0.00060 -0.01011 D71 1.84060 0.00098 0.00000 0.00161 0.00161 1.84221 D72 -1.31477 0.00046 0.00000 0.00075 0.00075 -1.31402 D73 0.01104 -0.00014 0.00000 -0.00024 -0.00024 0.01081 D74 -3.11690 -0.00010 0.00000 -0.00017 -0.00017 -3.11707 D75 3.14113 0.00005 0.00000 0.00009 0.00009 3.14122 D76 0.01319 0.00009 0.00000 0.00016 0.00016 0.01334 D77 2.03706 0.00021 0.00000 0.00035 0.00035 2.03741 D78 -0.10704 0.00026 0.00000 0.00043 0.00043 -0.10661 D79 -2.15497 0.00024 0.00000 0.00039 0.00039 -2.15457 D80 3.03901 0.00012 0.00000 0.00019 0.00019 3.03920 D81 0.91467 0.00009 0.00000 0.00014 0.00014 0.91481 D82 -1.11549 0.00011 0.00000 0.00018 0.00018 -1.11531 D83 -1.11084 0.00007 0.00000 0.00011 0.00011 -1.11073 D84 3.04801 0.00003 0.00000 0.00006 0.00006 3.04807 D85 1.01785 0.00006 0.00000 0.00010 0.00010 1.01795 D86 0.97477 0.00010 0.00000 0.00016 0.00016 0.97494 D87 -1.14956 0.00007 0.00000 0.00011 0.00011 -1.14945 D88 3.10347 0.00009 0.00000 0.00015 0.00015 3.10362 D89 1.03439 0.00006 0.00000 0.00010 0.00010 1.03448 D90 -1.07585 -0.00006 0.00000 -0.00010 -0.00010 -1.07595 D91 -3.12515 0.00009 0.00000 0.00015 0.00015 -3.12499 D92 1.04780 -0.00002 0.00000 -0.00004 -0.00004 1.04776 D93 -1.10470 0.00008 0.00000 0.00013 0.00013 -1.10457 D94 3.06824 -0.00004 0.00000 -0.00006 -0.00006 3.06818 Item Value Threshold Converged? Maximum Force 0.030454 0.000450 NO RMS Force 0.002238 0.000300 NO Maximum Displacement 0.057005 0.001800 NO RMS Displacement 0.005081 0.001200 NO Predicted change in Energy=-3.664414D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 7.047963 -5.473854 2.401683 2 6 0 6.910269 -6.008726 3.813915 3 8 0 6.881304 -6.540852 1.522877 4 7 0 5.486709 -2.148384 1.879261 5 6 0 3.813088 -3.862357 1.738999 6 6 0 4.747347 -4.785558 1.941676 7 7 0 6.057423 -4.428388 2.107593 8 6 0 6.451299 -3.088638 2.119259 9 1 0 8.006270 -5.001680 2.274940 10 1 0 7.663498 -6.767434 3.987920 11 1 0 7.046690 -5.205660 4.528015 12 1 0 5.934364 -6.456536 3.967670 13 1 0 7.145801 -6.277908 0.650661 14 6 0 4.260420 -2.493658 1.704242 15 8 0 7.589351 -2.808495 2.328166 16 7 0 3.327343 -1.553412 1.461253 17 1 0 4.523892 -5.832822 1.962194 18 8 0 2.497829 -4.202354 1.571663 19 1 0 3.591375 -0.596611 1.543022 20 6 0 1.977987 -1.883730 1.310192 21 6 0 1.587281 -3.213189 1.361859 22 6 0 0.265366 -3.567777 1.187293 23 6 0 1.023085 -0.901066 1.095752 24 6 0 -0.680385 -2.578735 0.974797 25 1 0 -0.003430 -4.606203 1.231152 26 6 0 -0.307997 -1.246118 0.934699 27 8 0 1.446695 0.390517 1.069501 28 1 0 -1.712578 -2.849290 0.850469 29 1 0 -1.037439 -0.471018 0.792788 30 6 0 1.522182 1.047347 -0.188408 31 6 0 0.553442 2.224103 -0.229379 32 1 0 1.314896 0.344001 -0.987284 33 1 0 2.540487 1.401756 -0.309098 34 7 0 0.653944 3.038433 -1.424323 35 1 0 0.731823 2.851315 0.636095 36 1 0 -0.464419 1.859414 -0.146800 37 1 0 0.481281 2.505761 -2.254748 38 1 0 1.559544 3.456805 -1.512567 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.516393 0.000000 3 O 1.392322 2.352201 0.000000 4 N 3.710686 4.546608 4.622302 0.000000 5 C 3.674301 4.301709 4.078601 2.399663 0.000000 6 C 2.445034 3.111213 2.794677 2.739570 1.328991 7 N 1.469917 2.477165 2.341618 2.361412 2.343778 8 C 2.474879 3.407260 3.529640 1.368251 2.775500 9 H 1.075809 2.140982 2.049439 3.827015 4.378134 10 H 2.137377 1.083176 2.596075 5.524534 5.321915 11 H 2.143180 1.083267 3.292560 4.335478 4.476523 12 H 2.158259 1.084695 2.623131 4.808536 4.024494 13 H 1.929288 3.183411 0.948608 4.616818 4.257504 14 C 4.139854 4.881406 4.825112 1.285936 1.440365 15 O 2.720780 3.593060 3.883338 2.249081 3.964581 16 N 5.486100 6.182411 6.124458 2.278506 2.375777 17 H 2.587072 3.025658 2.500339 3.809065 2.106606 18 O 4.796807 5.268804 4.968480 3.639617 1.368760 19 H 6.039271 6.742625 6.793970 2.472519 3.279125 20 C 6.307536 6.900118 6.765836 3.564410 2.732479 21 C 6.000907 6.493212 6.255074 4.075176 2.349015 22 C 7.149230 7.550636 7.261020 5.454899 3.602428 23 C 7.675611 8.254425 8.142994 4.700386 4.119117 24 C 8.375266 8.800196 8.554408 6.247904 4.735292 25 H 7.200355 7.512454 7.157341 6.050005 3.921356 26 C 8.610223 9.114586 8.947972 5.940109 4.947216 27 O 8.218258 8.850579 8.819546 4.839777 4.912736 28 H 9.275866 9.649743 9.377343 7.306123 5.687599 29 H 9.643165 10.146895 10.004119 6.823378 5.993672 30 C 8.931344 9.738493 9.446134 5.495947 5.750508 31 C 10.409603 11.159612 10.951560 6.921137 7.179470 32 H 8.843110 9.732258 9.202554 5.642082 5.600628 33 H 8.656771 9.539889 9.234925 5.106137 5.790087 34 N 11.312861 12.183260 11.799521 7.821276 8.222390 35 H 10.598084 11.259310 11.261230 7.010806 7.468868 36 H 10.803123 11.488294 11.283259 7.455421 7.388638 37 H 11.334810 12.274243 11.707773 7.987829 8.222158 38 H 11.189315 12.107764 11.725536 7.638408 8.319932 6 7 8 9 10 6 C 0.000000 7 N 1.367991 0.000000 8 C 2.411334 1.396497 0.000000 9 H 3.283040 2.038301 2.470202 0.000000 10 H 4.076627 3.403857 4.300565 2.483884 0.000000 11 H 3.486060 2.727864 3.261652 2.457386 1.763887 12 H 2.881983 2.754707 3.876413 3.045445 1.756979 13 H 3.105867 2.593827 3.579184 2.237733 3.412468 14 C 2.355054 2.671160 2.307855 4.543926 5.921258 15 O 3.483553 2.240426 1.190497 2.233095 4.293423 16 N 3.562862 4.017037 3.542456 5.868986 7.236872 17 H 1.071034 2.084537 3.357099 3.593823 3.851518 18 O 2.353161 3.606802 4.143688 5.610386 6.253165 19 H 4.363768 4.591585 3.836850 6.279461 7.787090 20 C 4.060633 4.873699 4.702863 6.855111 7.959010 21 C 3.576947 4.692015 4.924210 6.725759 7.513273 22 C 4.705341 5.927523 6.274066 7.947367 8.533093 23 C 5.447476 6.229798 5.941258 8.183543 9.320622 24 C 5.938451 7.078312 7.240906 9.111476 9.810428 25 H 4.806963 6.126477 6.689938 8.087100 8.429264 26 C 6.252850 7.212565 7.105360 9.221036 10.166210 27 O 6.200544 6.749689 6.184867 8.576531 9.919782 28 H 6.831581 8.027879 8.265350 10.055740 10.635143 29 H 7.307458 8.229615 8.043175 10.223127 11.205358 30 C 6.997266 7.471527 6.835781 9.203380 10.780923 31 C 8.452080 8.944880 8.278046 10.678398 12.214182 32 H 6.831757 7.405777 6.914930 9.164763 10.753135 33 H 6.943996 7.224944 6.430786 8.806590 10.556765 34 N 9.449907 9.870433 9.149170 11.505853 13.212920 35 H 8.726443 9.139005 8.378260 10.829262 12.320844 36 H 8.699419 9.335586 8.800307 11.166557 12.553146 37 H 9.432530 9.909884 9.277411 11.554445 13.287110 38 H 9.488437 9.773062 8.942162 11.289439 13.116733 11 12 13 14 15 11 H 0.000000 12 H 1.765205 0.000000 13 H 4.024104 3.535821 0.000000 14 C 4.805409 4.861029 4.874013 0.000000 15 O 3.298517 4.328413 3.879122 3.401498 0.000000 16 N 6.047933 6.092562 6.128502 1.346751 4.526753 17 H 3.652572 2.529898 2.965236 3.359461 4.321751 18 O 5.517135 4.757306 5.172988 2.458444 5.332798 19 H 6.487890 6.760712 6.760724 2.018018 4.636022 20 C 6.861586 6.604973 6.815430 2.395160 5.777445 21 C 6.618129 6.017199 6.387132 2.789377 6.092813 22 C 7.734949 6.943555 7.414389 4.169104 7.451098 23 C 8.160501 7.951844 8.160649 3.658818 6.947876 24 C 8.901336 8.231010 8.662455 4.995086 8.382895 25 H 7.805950 6.794826 7.364990 4.781954 7.879437 26 C 9.092927 8.678389 8.997705 4.797810 8.170121 27 O 8.639355 8.684508 8.781977 4.079020 7.039186 28 H 9.787830 9.011376 9.500854 6.044180 9.418659 29 H 10.085728 9.721746 10.035217 5.743616 9.068776 30 C 9.584620 9.646170 9.272998 4.859917 7.616509 31 C 10.954289 11.041876 10.794344 6.303796 9.020648 32 H 9.699006 9.598873 8.973962 4.896195 7.765258 33 H 9.346736 9.568798 9.005959 4.710197 7.083248 34 N 12.010937 12.128927 11.543136 7.307436 9.816701 35 H 10.951687 11.171478 11.157152 6.493125 9.051091 36 H 11.321922 11.270684 11.169933 6.685783 9.632136 37 H 12.189196 12.197433 11.402196 7.412805 9.988447 38 H 11.901080 12.142750 11.430243 7.283584 9.505987 16 17 18 19 20 16 N 0.000000 17 H 4.471691 0.000000 18 O 2.777981 2.629804 0.000000 19 H 0.995925 5.335091 3.768029 0.000000 20 C 1.397387 4.743635 2.390528 2.076994 0.000000 21 C 2.406772 3.980774 1.360722 3.300862 1.386645 22 C 3.675380 4.885278 2.352513 4.474003 2.405034 23 C 2.422550 6.109713 3.646898 2.624663 1.386885 24 C 4.165310 6.216795 3.618485 4.743377 2.768115 25 H 4.523995 4.747174 2.556432 5.394137 3.368104 26 C 3.686106 6.740975 4.125254 3.999626 2.402762 27 O 2.732977 6.999713 4.738303 2.407965 2.347850 28 H 5.239576 7.002211 4.480897 5.803973 3.842385 29 H 4.546399 7.813121 5.198811 4.690900 3.369904 30 C 3.569865 7.808462 5.622198 3.159432 3.323368 31 C 4.982206 9.245621 6.951528 4.508533 4.612363 32 H 3.693975 7.559776 5.349475 3.531226 3.268160 33 H 3.533596 7.837843 5.911441 2.920306 3.705796 34 N 6.046375 10.253983 8.050145 5.535990 5.784319 35 H 5.178729 9.568311 7.331325 4.570312 4.942467 36 H 5.348894 9.407529 6.962260 5.033589 4.700989 37 H 6.195612 10.181221 7.981647 5.806932 5.849492 38 H 6.088595 10.351739 8.309969 5.467645 6.055112 21 22 23 24 25 21 C 0.000000 22 C 1.379733 0.000000 23 C 2.394795 2.773782 0.000000 24 C 2.386348 1.384848 2.393953 0.000000 25 H 2.118475 1.073547 3.847091 2.152815 0.000000 26 C 2.764763 2.404715 1.384477 1.384250 3.386860 27 O 3.618278 4.132494 1.359530 3.653750 5.205401 28 H 3.359020 2.131182 3.367431 1.074282 2.480494 29 H 3.838294 3.382729 2.126614 2.145480 4.284984 30 C 4.534285 4.977099 2.386311 4.399184 6.025386 31 C 5.758906 5.969575 3.426838 5.102903 7.006878 32 H 4.271565 4.596989 2.444256 4.046392 5.582469 33 H 4.999842 5.666712 3.095013 5.278893 6.703690 34 N 6.907728 7.114320 4.691130 6.252102 8.119369 35 H 6.167395 6.459579 3.791634 5.620898 7.517265 36 H 5.675987 5.636204 3.372959 4.582771 6.626875 37 H 6.856346 6.984421 4.808937 6.134454 7.935142 38 H 7.263052 7.636027 5.107070 6.901595 8.659272 26 27 28 29 30 26 C 0.000000 27 O 2.403265 0.000000 28 H 2.133098 4.530489 0.000000 29 H 1.073780 2.643811 2.472917 0.000000 30 C 3.141800 1.421078 5.169790 3.133662 0.000000 31 C 3.760264 2.418063 5.660409 3.292325 1.524759 32 H 2.975950 2.061528 4.768652 3.060456 1.084373 33 H 4.083152 2.029661 6.124096 4.186047 1.084950 34 N 4.984745 3.722778 6.740948 4.482477 2.499149 35 H 4.237847 2.598925 6.206284 3.767325 2.135129 36 H 3.292178 2.699890 4.972358 2.577226 2.146571 37 H 4.987196 4.056713 6.567493 4.522743 2.734996 38 H 5.620881 4.010229 7.487160 5.242784 2.749596 31 32 33 34 35 31 C 0.000000 32 H 2.165413 0.000000 33 H 2.151966 1.755236 0.000000 34 N 1.449526 2.808527 2.735230 0.000000 35 H 1.083633 3.043346 2.503174 2.070362 0.000000 36 H 1.084370 2.483717 3.043888 2.067096 1.740054 37 H 2.046133 2.640944 3.040511 1.001578 2.922183 38 H 2.044106 3.166279 2.575619 1.001467 2.380859 36 37 38 36 H 0.000000 37 H 2.399075 0.000000 38 H 2.917774 1.618014 0.000000 Stoichiometry C14H16N4O4 Framework group C1[X(C14H16N4O4)] Deg. of freedom 108 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.871077 -0.393209 0.268754 2 6 0 5.520759 0.237354 -0.947697 3 8 0 5.225968 0.363118 1.382568 4 7 0 1.427966 -1.642505 -0.325745 5 6 0 1.374115 0.720253 0.090021 6 6 0 2.692578 0.716834 0.256937 7 7 0 3.406953 -0.444814 0.149034 8 6 0 2.789064 -1.651446 -0.186313 9 1 0 5.184731 -1.417425 0.368584 10 1 0 6.596263 0.245777 -0.819279 11 1 0 5.275739 -0.333667 -1.835034 12 1 0 5.186091 1.260349 -1.082023 13 1 0 4.993930 -0.107544 2.172816 14 6 0 0.761164 -0.549839 -0.202910 15 8 0 3.447539 -2.632265 -0.333585 16 7 0 -0.578933 -0.563690 -0.335904 17 1 0 3.242178 1.603283 0.500375 18 8 0 0.644306 1.873544 0.193961 19 1 0 -1.011971 -1.404687 -0.647461 20 6 0 -1.334334 0.609067 -0.254041 21 6 0 -0.703708 1.813593 0.018375 22 6 0 -1.430378 2.980895 0.132478 23 6 0 -2.709993 0.584687 -0.428449 24 6 0 -2.803423 2.945803 -0.044503 25 1 0 -0.911652 3.896217 0.346050 26 6 0 -3.445659 1.753472 -0.330913 27 8 0 -3.285583 -0.614148 -0.710957 28 1 0 -3.371753 3.854273 0.031418 29 1 0 -4.506807 1.720441 -0.491779 30 6 0 -4.017279 -1.267071 0.317524 31 6 0 -5.484324 -1.396005 -0.077502 32 1 0 -3.911153 -0.724317 1.250273 33 1 0 -3.581855 -2.251832 0.450825 34 7 0 -6.286468 -2.168533 0.850340 35 1 0 -5.541365 -1.857816 -1.056142 36 1 0 -5.923058 -0.408824 -0.171541 37 1 0 -6.278906 -1.772208 1.770138 38 1 0 -5.962830 -3.113533 0.922249 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6082576 0.1328205 0.1135096 Standard basis: 6-31G(d) (6D, 7F) There are 362 symmetry adapted cartesian basis functions of A symmetry. There are 362 symmetry adapted basis functions of A symmetry. 362 basis functions, 680 primitive gaussians, 362 cartesian basis functions 80 alpha electrons 80 beta electrons nuclear repulsion energy 1792.2656535922 Hartrees. NAtoms= 38 NActive= 38 NUniq= 38 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 362 RedAO= T EigKep= 2.95D-04 NBF= 362 NBsUse= 362 1.00D-06 EigRej= -1.00D+00 NBFU= 362 Initial guess from the checkpoint file: "gau.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000253 -0.000011 0.000207 Ang= -0.04 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1056.70401776 A.U. after 12 cycles NFock= 12 Conv=0.44D-08 -V/T= 2.0013 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000136816 0.000055063 -0.000414619 2 6 0.000288571 0.000218268 0.000114018 3 8 -0.000437148 -0.000120198 0.000106814 4 7 -0.003103674 0.001224325 -0.000316753 5 6 0.000008318 -0.000110409 0.000188301 6 6 0.000182315 -0.000428203 -0.000694632 7 7 -0.001706451 -0.002406542 0.001119289 8 6 -0.012346066 -0.003123643 -0.002176450 9 1 0.000012651 -0.000241320 -0.000446920 10 1 0.000039663 0.000017227 0.000047403 11 1 -0.000111016 0.000023760 0.000010290 12 1 0.000042464 -0.000087187 -0.000059855 13 1 0.000147038 -0.000064367 0.000069008 14 6 0.000712192 0.000387155 -0.000754721 15 8 0.016990677 0.004600239 0.003129435 16 7 -0.000535027 0.000194340 0.001781949 17 1 -0.000065531 -0.000027374 0.000037819 18 8 -0.000257160 0.000002698 -0.000686591 19 1 0.000091383 -0.000021365 -0.000601215 20 6 0.000071557 0.000068507 0.000010816 21 6 0.000159641 -0.000149553 -0.000248976 22 6 -0.000117546 0.000055593 0.000542383 23 6 0.000201587 -0.000156849 -0.001582257 24 6 -0.000091840 0.000039141 0.000639227 25 1 0.000023088 -0.000012858 -0.000155680 26 6 -0.000008047 0.000010367 0.000100415 27 8 0.000261513 -0.000137416 0.000317006 28 1 0.000007614 -0.000004380 -0.000094783 29 1 0.000000356 -0.000011591 -0.000115116 30 6 -0.000328847 0.000186515 0.000051700 31 6 0.000066192 0.000088139 0.000012459 32 1 -0.000096731 0.000070413 -0.000035519 33 1 0.000045326 -0.000095233 0.000080907 34 7 0.000129870 -0.000183538 -0.000117361 35 1 0.000014165 0.000060220 -0.000044559 36 1 0.000015259 -0.000012558 0.000132475 37 1 -0.000139969 0.000032101 0.000014689 38 1 -0.000029569 0.000060515 0.000039605 ------------------------------------------------------------------- Cartesian Forces: Max 0.016990677 RMS 0.002133642 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017873836 RMS 0.001318633 Search for a local minimum. Step number 66 out of a maximum of 211 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 24 25 26 27 28 29 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 31 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 -1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 -1 0 1 1 1 1 0 1 ITU= 1 1 1 0 1 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00547272 RMS(Int)= 0.00000439 Iteration 2 RMS(Cart)= 0.00000837 RMS(Int)= 0.00000057 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000057 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86557 0.00002 0.00000 0.00006 0.00006 2.86562 R2 2.63111 0.00007 0.00000 0.00018 0.00018 2.63129 R3 2.77774 -0.00008 0.00000 -0.00022 -0.00022 2.77752 R4 2.03298 -0.00004 0.00000 -0.00012 -0.00012 2.03287 R5 2.04691 0.00002 0.00000 0.00006 0.00006 2.04697 R6 2.04708 0.00001 0.00000 0.00003 0.00003 2.04711 R7 2.04978 -0.00001 0.00000 -0.00003 -0.00003 2.04975 R8 1.79261 -0.00004 0.00000 -0.00011 -0.00011 1.79250 R9 2.58562 0.00300 0.00000 0.00840 0.00840 2.59402 R10 2.43007 -0.00032 0.00000 -0.00090 -0.00090 2.42917 R11 2.51143 0.00027 0.00000 0.00077 0.00077 2.51219 R12 2.72190 0.00041 0.00000 0.00114 0.00114 2.72304 R13 2.58658 0.00028 0.00000 0.00077 0.00077 2.58735 R14 2.58513 0.00019 0.00000 0.00052 0.00052 2.58565 R15 2.02396 0.00004 0.00000 0.00012 0.00012 2.02408 R16 2.63900 0.00327 0.00000 0.00914 0.00914 2.64814 R17 2.24971 0.01787 0.00000 0.05000 0.05000 2.29971 R18 2.54499 0.00025 0.00000 0.00070 0.00070 2.54569 R19 1.88203 -0.00005 0.00000 -0.00013 -0.00013 1.88190 R20 2.64068 -0.00006 0.00000 -0.00016 -0.00016 2.64052 R21 2.57139 -0.00014 0.00000 -0.00039 -0.00039 2.57101 R22 2.62038 0.00002 0.00000 0.00006 0.00006 2.62044 R23 2.62083 0.00003 0.00000 0.00009 0.00009 2.62092 R24 2.60732 0.00004 0.00000 0.00010 0.00010 2.60742 R25 2.61698 -0.00001 0.00000 -0.00003 -0.00003 2.61696 R26 2.02871 0.00000 0.00000 0.00000 0.00000 2.02871 R27 2.61628 0.00001 0.00000 0.00003 0.00003 2.61631 R28 2.56914 0.00004 0.00000 0.00010 0.00010 2.56924 R29 2.61585 -0.00001 0.00000 -0.00003 -0.00003 2.61582 R30 2.03010 0.00000 0.00000 0.00001 0.00001 2.03011 R31 2.02915 0.00001 0.00000 0.00002 0.00002 2.02917 R32 2.68545 -0.00004 0.00000 -0.00011 -0.00011 2.68533 R33 2.88138 -0.00000 0.00000 -0.00001 -0.00001 2.88137 R34 2.04917 -0.00000 0.00000 -0.00000 -0.00000 2.04917 R35 2.05026 0.00000 0.00000 0.00001 0.00001 2.05027 R36 2.73921 -0.00000 0.00000 -0.00001 -0.00001 2.73920 R37 2.04777 0.00000 0.00000 0.00000 0.00000 2.04777 R38 2.04916 -0.00000 0.00000 -0.00000 -0.00000 2.04916 R39 1.89271 -0.00001 0.00000 -0.00001 -0.00001 1.89269 R40 1.89250 -0.00000 0.00000 -0.00001 -0.00001 1.89248 A1 1.88246 -0.00004 0.00000 -0.00010 -0.00010 1.88236 A2 1.95629 -0.00002 0.00000 -0.00005 -0.00005 1.95623 A3 1.92348 0.00000 0.00000 0.00001 0.00001 1.92349 A4 1.91571 0.00003 0.00000 0.00010 0.00010 1.91580 A5 1.94831 -0.00002 0.00000 -0.00006 -0.00006 1.94826 A6 1.83852 0.00004 0.00000 0.00010 0.00010 1.83862 A7 1.91084 0.00005 0.00000 0.00013 0.00013 1.91098 A8 1.91878 0.00002 0.00000 0.00006 0.00006 1.91884 A9 1.93835 -0.00006 0.00000 -0.00016 -0.00016 1.93818 A10 1.90265 -0.00000 0.00000 -0.00001 -0.00001 1.90264 A11 1.88988 -0.00002 0.00000 -0.00005 -0.00005 1.88984 A12 1.90278 0.00001 0.00000 0.00003 0.00003 1.90281 A13 1.91193 0.00000 0.00000 0.00001 0.00001 1.91194 A14 2.10789 0.00054 0.00000 0.00151 0.00151 2.10940 A15 2.03248 0.00036 0.00000 0.00101 0.00100 2.03348 A16 2.11952 -0.00022 0.00000 -0.00061 -0.00061 2.11891 A17 2.13119 -0.00014 0.00000 -0.00039 -0.00039 2.13080 A18 2.10639 0.00027 0.00000 0.00077 0.00077 2.10715 A19 2.13590 -0.00019 0.00000 -0.00054 -0.00053 2.13536 A20 2.04067 -0.00008 0.00000 -0.00023 -0.00023 2.04044 A21 2.07592 -0.00042 0.00000 -0.00117 -0.00117 2.07475 A22 2.08358 0.00024 0.00000 0.00068 0.00068 2.08426 A23 2.11952 0.00020 0.00000 0.00055 0.00055 2.12007 A24 2.04763 -0.00158 0.00000 -0.00443 -0.00442 2.04320 A25 2.14480 0.00034 0.00000 0.00094 0.00094 2.14574 A26 2.09075 0.00125 0.00000 0.00349 0.00349 2.09424 A27 2.15079 0.00022 0.00000 0.00061 0.00060 2.15139 A28 2.09186 -0.00009 0.00000 -0.00025 -0.00025 2.09161 A29 2.04048 -0.00013 0.00000 -0.00036 -0.00035 2.04012 A30 2.06262 -0.00001 0.00000 -0.00002 -0.00002 2.06260 A31 2.12174 0.00010 0.00000 0.00027 0.00027 2.12201 A32 2.08515 -0.00004 0.00000 -0.00010 -0.00010 2.08505 A33 2.07292 0.00011 0.00000 0.00030 0.00030 2.07322 A34 2.08827 0.00003 0.00000 0.00008 0.00008 2.08835 A35 2.11074 -0.00001 0.00000 -0.00002 -0.00002 2.11072 A36 2.08413 -0.00002 0.00000 -0.00006 -0.00006 2.08406 A37 2.11083 0.00004 0.00000 0.00011 0.00011 2.11093 A38 2.06441 -0.00003 0.00000 -0.00007 -0.00007 2.06433 A39 2.10789 -0.00001 0.00000 -0.00003 -0.00003 2.10786 A40 2.08309 0.00002 0.00000 0.00005 0.00005 2.08314 A41 2.07523 -0.00001 0.00000 -0.00003 -0.00003 2.07520 A42 2.12480 -0.00001 0.00000 -0.00002 -0.00002 2.12478 A43 2.09829 0.00002 0.00000 0.00005 0.00005 2.09834 A44 2.05057 -0.00003 0.00000 -0.00009 -0.00009 2.05048 A45 2.13423 0.00001 0.00000 0.00002 0.00002 2.13425 A46 2.10398 -0.00000 0.00000 -0.00000 -0.00000 2.10397 A47 2.08755 0.00001 0.00000 0.00001 0.00001 2.08757 A48 2.09160 -0.00000 0.00000 -0.00001 -0.00001 2.09160 A49 2.08887 -0.00000 0.00000 -0.00000 -0.00000 2.08886 A50 2.08127 0.00002 0.00000 0.00004 0.00004 2.08131 A51 2.11297 -0.00001 0.00000 -0.00004 -0.00004 2.11292 A52 2.06320 0.00003 0.00000 0.00008 0.00008 2.06329 A53 1.92490 -0.00002 0.00000 -0.00005 -0.00005 1.92485 A54 1.92003 -0.00002 0.00000 -0.00005 -0.00005 1.91998 A55 1.87476 0.00001 0.00000 0.00003 0.00003 1.87480 A56 1.93835 -0.00002 0.00000 -0.00005 -0.00005 1.93830 A57 1.91901 0.00002 0.00000 0.00007 0.00007 1.91908 A58 1.88530 0.00002 0.00000 0.00006 0.00006 1.88535 A59 1.99508 0.00001 0.00000 0.00002 0.00002 1.99510 A60 1.89722 0.00002 0.00000 0.00005 0.00005 1.89727 A61 1.91216 -0.00002 0.00000 -0.00006 -0.00006 1.91210 A62 1.89845 0.00001 0.00000 0.00003 0.00003 1.89848 A63 1.89315 0.00000 0.00000 0.00001 0.00001 1.89316 A64 1.86331 -0.00002 0.00000 -0.00005 -0.00005 1.86325 A65 1.95279 0.00002 0.00000 0.00007 0.00007 1.95285 A66 1.94984 0.00003 0.00000 0.00008 0.00008 1.94992 A67 1.88074 0.00005 0.00000 0.00014 0.00014 1.88089 D1 1.03976 0.00002 0.00000 0.00006 0.00006 1.03982 D2 3.12949 0.00006 0.00000 0.00016 0.00016 3.12966 D3 -1.04633 0.00005 0.00000 0.00013 0.00013 -1.04620 D4 -3.13268 0.00003 0.00000 0.00008 0.00008 -3.13260 D5 -1.04295 0.00007 0.00000 0.00019 0.00019 -1.04276 D6 1.06441 0.00005 0.00000 0.00015 0.00015 1.06456 D7 -1.09111 0.00006 0.00000 0.00018 0.00018 -1.09093 D8 0.99862 0.00010 0.00000 0.00029 0.00029 0.99890 D9 3.10598 0.00009 0.00000 0.00025 0.00025 3.10623 D10 -2.92915 0.00010 0.00000 0.00027 0.00027 -2.92888 D11 1.21813 0.00012 0.00000 0.00034 0.00034 1.21847 D12 -0.81367 0.00007 0.00000 0.00019 0.00019 -0.81349 D13 -1.25991 -0.00050 0.00000 -0.00140 -0.00140 -1.26131 D14 1.78515 -0.00024 0.00000 -0.00068 -0.00068 1.78447 D15 0.83152 -0.00054 0.00000 -0.00150 -0.00150 0.83002 D16 -2.40661 -0.00028 0.00000 -0.00077 -0.00077 -2.40738 D17 2.93136 -0.00052 0.00000 -0.00145 -0.00145 2.92990 D18 -0.30678 -0.00026 0.00000 -0.00073 -0.00073 -0.30750 D19 0.04693 -0.00010 0.00000 -0.00029 -0.00029 0.04664 D20 -3.09922 -0.00005 0.00000 -0.00013 -0.00013 -3.09935 D21 -0.00517 0.00003 0.00000 0.00009 0.00009 -0.00508 D22 -3.13466 -0.00009 0.00000 -0.00026 -0.00026 -3.13492 D23 0.00163 0.00003 0.00000 0.00008 0.00008 0.00170 D24 -3.11615 0.00003 0.00000 0.00009 0.00009 -3.11606 D25 -3.14111 0.00005 0.00000 0.00015 0.00015 -3.14096 D26 0.02429 0.00006 0.00000 0.00016 0.00016 0.02445 D27 -0.02049 -0.00004 0.00000 -0.00010 -0.00010 -0.02059 D28 3.10933 0.00009 0.00000 0.00025 0.00025 3.10958 D29 3.12226 -0.00006 0.00000 -0.00017 -0.00017 3.12209 D30 -0.03111 0.00006 0.00000 0.00017 0.00017 -0.03093 D31 -3.13676 -0.00016 0.00000 -0.00045 -0.00045 -3.13721 D32 0.00362 -0.00013 0.00000 -0.00037 -0.00037 0.00325 D33 3.08445 0.00023 0.00000 0.00064 0.00064 3.08510 D34 0.04146 -0.00004 0.00000 -0.00011 -0.00011 0.04136 D35 -0.07969 0.00022 0.00000 0.00063 0.00063 -0.07907 D36 -3.12268 -0.00004 0.00000 -0.00012 -0.00012 -3.12280 D37 -3.10822 -0.00012 0.00000 -0.00033 -0.00033 -3.10855 D38 0.03778 -0.00017 0.00000 -0.00047 -0.00047 0.03731 D39 -0.06566 0.00012 0.00000 0.00032 0.00032 -0.06534 D40 3.08035 0.00006 0.00000 0.00018 0.00018 3.08052 D41 -0.13990 0.00036 0.00000 0.00100 0.00100 -0.13890 D42 -3.10359 0.00002 0.00000 0.00006 0.00006 -3.10353 D43 3.01304 0.00024 0.00000 0.00066 0.00066 3.01371 D44 0.04935 -0.00010 0.00000 -0.00027 -0.00027 0.04908 D45 -0.04151 0.00021 0.00000 0.00059 0.00059 -0.04092 D46 3.11129 0.00006 0.00000 0.00018 0.00018 3.11146 D47 -3.00296 -0.00013 0.00000 -0.00037 -0.00037 -3.00333 D48 0.14984 -0.00028 0.00000 -0.00078 -0.00078 0.14906 D49 0.00590 0.00025 0.00000 0.00070 0.00070 0.00660 D50 3.13561 0.00043 0.00000 0.00121 0.00121 3.13682 D51 0.01198 -0.00029 0.00000 -0.00081 -0.00081 0.01117 D52 -3.11743 -0.00048 0.00000 -0.00133 -0.00133 -3.11876 D53 -3.14064 -0.00014 0.00000 -0.00040 -0.00040 -3.14104 D54 0.01314 -0.00033 0.00000 -0.00093 -0.00093 0.01221 D55 3.13025 0.00050 0.00000 0.00140 0.00140 3.13165 D56 -0.02566 0.00002 0.00000 0.00005 0.00005 -0.02561 D57 -0.00016 0.00035 0.00000 0.00099 0.00099 0.00082 D58 3.12710 -0.00013 0.00000 -0.00036 -0.00036 3.12674 D59 3.13944 -0.00011 0.00000 -0.00030 -0.00030 3.13914 D60 0.00964 -0.00013 0.00000 -0.00038 -0.00038 0.00926 D61 -0.01402 0.00008 0.00000 0.00022 0.00022 -0.01380 D62 3.13937 0.00005 0.00000 0.00014 0.00014 3.13950 D63 0.00197 0.00016 0.00000 0.00044 0.00044 0.00241 D64 -3.12847 -0.00003 0.00000 -0.00008 -0.00008 -3.12855 D65 3.13142 0.00019 0.00000 0.00053 0.00053 3.13194 D66 0.00098 0.00000 0.00000 0.00000 0.00000 0.00098 D67 -0.01167 -0.00012 0.00000 -0.00034 -0.00034 -0.01201 D68 3.11645 -0.00016 0.00000 -0.00044 -0.00044 3.11601 D69 -3.13823 0.00038 0.00000 0.00107 0.00107 -3.13716 D70 -0.01011 0.00035 0.00000 0.00097 0.00097 -0.00914 D71 1.84221 0.00096 0.00000 0.00267 0.00267 1.84489 D72 -1.31402 0.00046 0.00000 0.00130 0.00130 -1.31272 D73 0.01081 -0.00014 0.00000 -0.00038 -0.00038 0.01043 D74 -3.11707 -0.00010 0.00000 -0.00028 -0.00028 -3.11735 D75 3.14122 0.00005 0.00000 0.00014 0.00014 3.14136 D76 0.01334 0.00009 0.00000 0.00024 0.00024 0.01359 D77 2.03741 0.00022 0.00000 0.00060 0.00060 2.03801 D78 -0.10661 0.00026 0.00000 0.00074 0.00074 -0.10587 D79 -2.15457 0.00024 0.00000 0.00068 0.00068 -2.15390 D80 3.03920 0.00011 0.00000 0.00032 0.00032 3.03952 D81 0.91481 0.00009 0.00000 0.00024 0.00024 0.91505 D82 -1.11531 0.00011 0.00000 0.00030 0.00030 -1.11501 D83 -1.11073 0.00007 0.00000 0.00018 0.00018 -1.11055 D84 3.04807 0.00004 0.00000 0.00010 0.00010 3.04817 D85 1.01795 0.00006 0.00000 0.00017 0.00017 1.01812 D86 0.97494 0.00010 0.00000 0.00027 0.00027 0.97521 D87 -1.14945 0.00007 0.00000 0.00019 0.00019 -1.14926 D88 3.10362 0.00009 0.00000 0.00025 0.00025 3.10387 D89 1.03448 0.00005 0.00000 0.00015 0.00015 1.03463 D90 -1.07595 -0.00005 0.00000 -0.00014 -0.00014 -1.07609 D91 -3.12499 0.00009 0.00000 0.00024 0.00024 -3.12475 D92 1.04776 -0.00002 0.00000 -0.00005 -0.00005 1.04772 D93 -1.10457 0.00007 0.00000 0.00020 0.00020 -1.10437 D94 3.06818 -0.00003 0.00000 -0.00009 -0.00009 3.06810 Item Value Threshold Converged? Maximum Force 0.017874 0.000450 NO RMS Force 0.001319 0.000300 NO Maximum Displacement 0.057733 0.001800 NO RMS Displacement 0.005471 0.001200 NO Predicted change in Energy=-7.405557D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 7.046938 -5.478074 2.402863 2 6 0 6.908114 -6.012378 3.815230 3 8 0 6.877140 -6.544898 1.524294 4 7 0 5.487157 -2.145603 1.879237 5 6 0 3.814708 -3.861412 1.738567 6 6 0 4.748538 -4.785460 1.942019 7 7 0 6.059247 -4.430026 2.108958 8 6 0 6.457080 -3.086401 2.120990 9 1 0 8.006486 -5.008661 2.275787 10 1 0 7.659326 -6.773112 3.989329 11 1 0 7.046716 -5.209581 4.529237 12 1 0 5.931046 -6.457578 3.969068 13 1 0 7.142343 -6.282985 0.652048 14 6 0 4.261758 -2.491988 1.703674 15 8 0 7.619902 -2.798176 2.334891 16 7 0 3.327839 -1.552200 1.460095 17 1 0 4.523857 -5.832527 1.962354 18 8 0 2.499134 -4.201505 1.570559 19 1 0 3.591331 -0.595259 1.541134 20 6 0 1.978801 -1.883153 1.308348 21 6 0 1.588501 -3.212746 1.360536 22 6 0 0.266521 -3.567732 1.186841 23 6 0 1.023550 -0.900925 1.093165 24 6 0 -0.679619 -2.579056 0.974455 25 1 0 -0.001969 -4.606215 1.231208 26 6 0 -0.307551 -1.246405 0.933069 27 8 0 1.446739 0.390853 1.066855 28 1 0 -1.711804 -2.849949 0.850738 29 1 0 -1.037287 -0.471602 0.790974 30 6 0 1.519543 1.048546 -0.190694 31 6 0 0.550980 2.225548 -0.228550 32 1 0 1.310142 0.345818 -0.989560 33 1 0 2.537673 1.402745 -0.313493 34 7 0 0.648624 3.040532 -1.423282 35 1 0 0.731609 2.852226 0.636847 36 1 0 -0.466734 1.860992 -0.143605 37 1 0 0.473602 2.508461 -2.253589 38 1 0 1.554021 3.458888 -1.513598 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.516422 0.000000 3 O 1.392418 2.352217 0.000000 4 N 3.716513 4.551828 4.627293 0.000000 5 C 3.674533 4.302132 4.077437 2.400183 0.000000 6 C 2.444327 3.110951 2.793038 2.741960 1.329396 7 N 1.469802 2.477051 2.341680 2.366146 2.344880 8 C 2.479412 3.411045 3.534643 1.372697 2.780111 9 H 1.075746 2.140971 2.049437 3.834237 4.379017 10 H 2.137526 1.083211 2.596208 5.530338 5.322125 11 H 2.143258 1.083282 3.292645 4.340816 4.477865 12 H 2.158157 1.084680 2.622906 4.812231 4.024189 13 H 1.929335 3.183365 0.948549 4.622073 4.256487 14 C 4.142801 4.884160 4.826850 1.285460 1.440970 15 O 2.741306 3.609590 3.904701 2.276417 3.995694 16 N 5.489353 6.185323 6.126067 2.278259 2.376352 17 H 2.585657 3.024927 2.497461 3.811596 2.106719 18 O 4.796340 5.268483 4.965940 3.640096 1.369169 19 H 6.043648 6.746684 6.796693 2.472253 3.279731 20 C 6.309313 6.901672 6.765517 3.564176 2.732975 21 C 6.001058 6.493208 6.252980 4.075214 2.349399 22 C 7.148578 7.549535 7.257939 5.454989 3.602816 23 C 7.677682 8.256190 8.142777 4.700098 4.119659 24 C 8.375221 8.799510 8.551890 6.247850 4.735745 25 H 7.198611 7.510240 7.153078 6.050212 3.921628 26 C 8.611378 9.115217 8.946695 5.939902 4.947738 27 O 8.221402 8.853336 8.820609 4.839272 4.913271 28 H 9.275327 9.648428 9.374235 7.306090 5.688026 29 H 9.644565 10.147695 10.003041 6.823120 5.994214 30 C 8.937304 9.743756 9.450154 5.498105 5.753045 31 C 10.414777 11.163724 10.955066 6.922107 7.181403 32 H 8.850824 9.739095 9.208306 5.646648 5.605026 33 H 8.663586 9.546264 9.239776 5.108649 5.792505 34 N 11.320091 12.189274 11.805214 7.823939 8.225461 35 H 10.601702 11.261995 11.263261 7.009783 7.469419 36 H 10.807481 11.491332 11.285980 7.456105 7.390482 37 H 11.343546 12.281621 11.714991 7.992265 8.226517 38 H 11.197325 12.114768 11.732013 7.641414 8.323105 6 7 8 9 10 6 C 0.000000 7 N 1.368269 0.000000 8 C 2.416184 1.401336 0.000000 9 H 3.282598 2.038233 2.473804 0.000000 10 H 4.076141 3.403836 4.304407 2.483954 0.000000 11 H 3.486431 2.727738 3.264233 2.457552 1.763922 12 H 2.881533 2.754526 3.880327 3.045326 1.756964 13 H 3.104337 2.594058 3.584065 2.237671 3.412468 14 C 2.356645 2.674175 2.312340 4.547961 5.924163 15 O 3.514025 2.269278 1.216956 2.244813 4.305674 16 N 3.564352 4.020385 3.547211 5.873859 7.239940 17 H 1.071095 2.084688 3.362101 3.592451 3.850260 18 O 2.353466 3.607838 4.148706 5.610684 6.252295 19 H 4.365504 4.595484 3.841164 6.285812 7.791541 20 C 4.061572 4.876225 4.707778 6.858406 7.960384 21 C 3.577344 4.693557 4.929231 6.727075 7.512768 22 C 4.705489 5.928703 6.279118 7.947902 8.531235 23 C 5.448458 6.232546 5.946089 8.187398 9.322224 24 C 5.938794 7.079936 7.245992 9.112896 9.809055 25 H 4.806735 6.126975 6.694838 8.086314 8.426038 26 C 6.253553 7.214865 7.110343 9.223919 10.166432 27 O 6.201774 6.752931 6.189185 8.581757 9.922675 28 H 6.831773 8.029258 8.270436 10.056639 10.632970 29 H 7.308218 8.232071 8.048084 10.226408 11.205783 30 C 7.000750 7.477437 6.842583 9.211608 10.786466 31 C 8.454885 8.949950 8.283668 10.685975 12.218631 32 H 6.837159 7.413737 6.924350 9.174638 10.760141 33 H 6.947599 7.231249 6.437460 8.815805 10.563628 34 N 9.454136 9.877287 9.156382 11.515675 13.219452 35 H 8.727739 9.142320 8.381586 10.835290 12.323941 36 H 8.701965 9.340201 8.805923 11.173229 12.556342 37 H 9.438193 9.918359 9.286626 11.565757 13.294971 38 H 9.492918 9.780334 8.949359 11.300139 13.124434 11 12 13 14 15 11 H 0.000000 12 H 1.765221 0.000000 13 H 4.024168 3.535582 0.000000 14 C 4.808857 4.862555 4.875996 0.000000 15 O 3.310373 4.349022 3.899219 3.430644 0.000000 16 N 6.051952 6.093798 6.130555 1.347122 4.554068 17 H 3.652639 2.529382 2.962479 3.360775 4.351042 18 O 5.518197 4.756126 5.170648 2.459067 5.364307 19 H 6.493105 6.762834 6.763903 2.018285 4.659644 20 C 6.864620 6.604925 6.815527 2.395590 5.806296 21 C 6.619678 6.015902 6.385412 2.789900 6.123646 22 C 7.735524 6.941098 7.411850 4.169683 7.482141 23 C 8.163923 7.951775 8.160929 3.659261 6.975192 24 C 8.902381 8.228701 8.660607 4.995652 8.413135 25 H 7.805447 6.791472 7.361262 4.782525 7.910755 26 C 9.095298 8.677195 8.997056 4.798322 8.198635 27 O 8.643651 8.685209 8.783625 4.079294 7.062986 28 H 9.788304 9.008448 9.498480 6.044756 9.449134 29 H 10.088318 9.720590 10.034830 5.744115 9.096348 30 C 9.591222 9.649191 9.277792 4.862484 7.641350 31 C 10.959574 11.043631 10.798918 6.305434 9.043157 32 H 9.707104 9.603487 8.980561 4.900887 7.794212 33 H 9.354483 9.572878 9.011420 4.712788 7.105682 34 N 12.018004 12.132416 11.550036 7.310360 9.839364 35 H 10.955547 11.171853 11.160188 6.493127 9.069673 36 H 11.326093 11.271392 11.173874 6.687264 9.656317 37 H 12.197570 12.202254 11.410712 7.417179 10.014197 38 H 11.909152 12.147192 11.437808 7.286673 9.526627 16 17 18 19 20 16 N 0.000000 17 H 4.472574 0.000000 18 O 2.778087 2.629303 0.000000 19 H 0.995858 5.336291 3.768126 0.000000 20 C 1.397304 4.743689 2.390451 2.076804 0.000000 21 C 2.406786 3.980170 1.360518 3.300786 1.386678 22 C 3.675418 4.884222 2.352333 4.473866 2.405093 23 C 2.422507 6.109691 3.646790 2.624425 1.386932 24 C 4.165332 6.215880 3.618307 4.743162 2.768206 25 H 4.524049 4.745684 2.556261 5.394037 3.368155 26 C 3.686099 6.740507 4.125105 3.999378 2.402851 27 O 2.732879 7.000073 4.738249 2.407620 2.347874 28 H 5.239606 7.001066 4.480720 5.803751 3.842482 29 H 4.546398 7.812680 5.198673 4.690644 3.370006 30 C 3.571963 7.810933 5.623579 3.161270 3.324591 31 C 4.983356 9.247506 6.952633 4.509153 4.613258 32 H 3.697889 7.563974 5.352202 3.534666 3.270444 33 H 3.535771 7.840507 5.912592 2.922645 3.706727 34 N 6.048573 10.257248 8.051992 5.537712 5.785659 35 H 5.178524 9.568858 7.331513 4.569562 4.942693 36 H 5.349814 9.409106 6.963375 5.033826 4.701854 37 H 6.198958 10.185814 7.984393 5.809753 5.851435 38 H 6.091000 10.355315 8.311852 5.469746 6.056502 21 22 23 24 25 21 C 0.000000 22 C 1.379788 0.000000 23 C 2.394821 2.773756 0.000000 24 C 2.386417 1.384835 2.393950 0.000000 25 H 2.118508 1.073547 3.847066 2.152790 0.000000 26 C 2.764821 2.404686 1.384492 1.384235 3.386826 27 O 3.618324 4.132517 1.359585 3.653805 5.205425 28 H 3.359096 2.131185 3.367436 1.074289 2.480477 29 H 3.838363 3.382698 2.126661 2.145450 4.284940 30 C 4.535380 4.977719 2.386366 4.399248 6.026038 31 C 5.759920 5.970455 3.427110 5.103510 7.007826 32 H 4.273618 4.598015 2.444228 4.046158 5.583555 33 H 5.000605 5.666989 3.094859 5.278685 6.703990 34 N 6.909160 7.115328 4.691286 6.252451 8.120489 35 H 6.167809 6.460236 3.792044 5.621776 7.517962 36 H 5.677080 5.637268 3.373238 4.583602 6.628038 37 H 6.858360 6.985667 4.809066 6.134575 7.936535 38 H 7.264470 7.636976 5.107307 6.901907 8.660309 26 27 28 29 30 26 C 0.000000 27 O 2.403341 0.000000 28 H 2.133086 4.530551 0.000000 29 H 1.073790 2.643922 2.472868 0.000000 30 C 3.141324 1.421017 5.169569 3.132396 0.000000 31 C 3.760438 2.417967 5.660894 3.291905 1.524756 32 H 2.974662 2.061439 4.767787 3.057598 1.084372 33 H 4.082550 2.029636 6.123634 4.184897 1.084954 34 N 4.984425 3.722710 6.740961 4.481107 2.499156 35 H 4.238677 2.598976 6.207320 3.768366 2.135164 36 H 3.292489 2.699611 4.973116 2.576813 2.146528 37 H 4.986382 4.056674 6.566993 4.520279 2.735119 38 H 5.620624 4.010372 7.487130 5.241630 2.749729 31 32 33 34 35 31 C 0.000000 32 H 2.165374 0.000000 33 H 2.152015 1.755276 0.000000 34 N 1.449523 2.808417 2.735413 0.000000 35 H 1.083635 3.043350 2.503200 2.070381 0.000000 36 H 1.084370 2.483683 3.043897 2.067102 1.740022 37 H 2.046169 2.640945 3.040883 1.001570 2.922219 38 H 2.044154 3.166274 2.575956 1.001459 2.380927 36 37 38 36 H 0.000000 37 H 2.399058 0.000000 38 H 2.917807 1.618086 0.000000 Stoichiometry C14H16N4O4 Framework group C1[X(C14H16N4O4)] Deg. of freedom 108 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.873006 -0.385998 0.270138 2 6 0 5.521570 0.243791 -0.947346 3 8 0 5.225167 0.373925 1.382490 4 7 0 1.426500 -1.643320 -0.324169 5 6 0 1.373609 0.720300 0.089812 6 6 0 2.692520 0.718550 0.256438 7 7 0 3.409226 -0.442088 0.149629 8 6 0 2.792113 -1.654808 -0.185370 9 1 0 5.189632 -1.408987 0.372464 10 1 0 6.597024 0.255618 -0.818488 11 1 0 5.278605 -0.329751 -1.833640 12 1 0 5.184024 1.265530 -1.083880 13 1 0 4.994314 -0.095679 2.173643 14 6 0 0.760474 -0.550685 -0.201836 15 8 0 3.464124 -2.658225 -0.335497 16 7 0 -0.580032 -0.564345 -0.334488 17 1 0 3.240708 1.606210 0.498913 18 8 0 0.643008 1.873654 0.192869 19 1 0 -1.013362 -1.405670 -0.644537 20 6 0 -1.335431 0.608361 -0.253300 21 6 0 -0.704796 1.813308 0.017399 22 6 0 -1.431466 2.980894 0.129243 23 6 0 -2.711202 0.583726 -0.427164 24 6 0 -2.804455 2.945622 -0.048019 25 1 0 -0.912733 3.896542 0.341396 26 6 0 -3.446788 1.752772 -0.331959 27 8 0 -3.286726 -0.615500 -0.708410 28 1 0 -3.372742 3.854267 0.026221 29 1 0 -4.507948 1.719547 -0.492774 30 6 0 -4.020717 -1.266122 0.319811 31 6 0 -5.486820 -1.396015 -0.078374 32 1 0 -3.916855 -0.721144 1.251515 33 1 0 -3.585513 -2.250531 0.456417 34 7 0 -6.291218 -2.166136 0.849513 35 1 0 -5.541601 -1.860247 -1.056000 36 1 0 -5.925240 -0.409037 -0.175951 37 1 0 -6.285990 -1.767439 1.768293 38 1 0 -5.967942 -3.111006 0.924567 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6067032 0.1326621 0.1133347 Standard basis: 6-31G(d) (6D, 7F) There are 362 symmetry adapted cartesian basis functions of A symmetry. There are 362 symmetry adapted basis functions of A symmetry. 362 basis functions, 680 primitive gaussians, 362 cartesian basis functions 80 alpha electrons 80 beta electrons nuclear repulsion energy 1790.4548901559 Hartrees. NAtoms= 38 NActive= 38 NUniq= 38 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 362 RedAO= T EigKep= 2.95D-04 NBF= 362 NBsUse= 362 1.00D-06 EigRej= -1.00D+00 NBFU= 362 Initial guess from the checkpoint file: "gau.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000515 0.000047 -0.000129 Ang= 0.06 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1056.70365421 A.U. after 12 cycles NFock= 12 Conv=0.49D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000710205 -0.000279218 -0.000240682 2 6 0.000199446 0.000309582 0.000164853 3 8 -0.000625818 0.000119746 0.000215044 4 7 0.005168675 -0.002006691 0.001444815 5 6 -0.000051689 0.000261462 0.000149118 6 6 -0.000006004 0.000482731 -0.000773059 7 7 0.002401077 0.004591932 0.001592582 8 6 0.020906320 0.005379389 0.003884691 9 1 0.000006340 0.000043359 -0.000446522 10 1 0.000020048 0.000063629 -0.000021429 11 1 -0.000093819 0.000017788 -0.000043613 12 1 0.000020729 -0.000121766 -0.000035048 13 1 0.000241446 -0.000062164 -0.000020090 14 6 -0.000888116 -0.000817075 -0.000874209 15 8 -0.028922696 -0.007889453 -0.005295430 16 7 0.000148735 -0.000170664 0.001849498 17 1 0.000105600 0.000053312 0.000054197 18 8 0.000669189 -0.000140176 -0.000540883 19 1 0.000133057 0.000089392 -0.000585893 20 6 -0.000134953 -0.000079447 -0.000030075 21 6 -0.000143145 0.000192446 -0.000272242 22 6 -0.000027846 0.000020355 0.000542341 23 6 0.000250431 -0.000022146 -0.001435173 24 6 -0.000080330 0.000052965 0.000559678 25 1 0.000020916 -0.000010383 -0.000143433 26 6 0.000007054 0.000000740 0.000087197 27 8 0.000255207 -0.000317329 0.000356202 28 1 0.000019344 -0.000004858 -0.000081188 29 1 0.000016170 -0.000017823 -0.000108781 30 6 -0.000329274 0.000233940 -0.000025526 31 6 0.000061953 0.000108025 -0.000000287 32 1 -0.000089373 0.000074543 -0.000042648 33 1 0.000038498 -0.000100274 0.000078275 34 7 0.000122992 -0.000198119 -0.000090134 35 1 0.000019391 0.000058243 -0.000048609 36 1 0.000011482 -0.000010882 0.000129960 37 1 -0.000132854 0.000034415 0.000011132 38 1 -0.000028389 0.000060475 0.000035370 ------------------------------------------------------------------- Cartesian Forces: Max 0.028922696 RMS 0.003606771 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.030435428 RMS 0.002236296 Search for a local minimum. Step number 67 out of a maximum of 211 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 24 25 26 27 28 29 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 31 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 -1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 -1 0 1 1 1 1 0 ITU= 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00507980 RMS(Int)= 0.00000443 Iteration 2 RMS(Cart)= 0.00000845 RMS(Int)= 0.00000056 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000056 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86562 -0.00005 0.00000 -0.00008 -0.00008 2.86554 R2 2.63129 -0.00012 0.00000 -0.00020 -0.00020 2.63109 R3 2.77752 0.00017 0.00000 0.00028 0.00028 2.77781 R4 2.03287 0.00008 0.00000 0.00013 0.00013 2.03299 R5 2.04697 -0.00003 0.00000 -0.00006 -0.00006 2.04692 R6 2.04711 -0.00003 0.00000 -0.00005 -0.00005 2.04706 R7 2.04975 0.00003 0.00000 0.00004 0.00004 2.04979 R8 1.79250 0.00007 0.00000 0.00011 0.00011 1.79261 R9 2.59402 -0.00513 0.00000 -0.00843 -0.00843 2.58559 R10 2.42917 0.00056 0.00000 0.00093 0.00093 2.43009 R11 2.51219 -0.00046 0.00000 -0.00075 -0.00075 2.51144 R12 2.72304 -0.00070 0.00000 -0.00115 -0.00115 2.72189 R13 2.58735 -0.00046 0.00000 -0.00075 -0.00075 2.58661 R14 2.58565 -0.00034 0.00000 -0.00055 -0.00055 2.58510 R15 2.02408 -0.00007 0.00000 -0.00012 -0.00012 2.02396 R16 2.64814 -0.00559 0.00000 -0.00918 -0.00918 2.63896 R17 2.29971 -0.03044 0.00000 -0.05000 -0.05000 2.24971 R18 2.54569 -0.00046 0.00000 -0.00076 -0.00076 2.54493 R19 1.88190 0.00007 0.00000 0.00012 0.00012 1.88202 R20 2.64052 0.00008 0.00000 0.00013 0.00013 2.64065 R21 2.57101 0.00023 0.00000 0.00037 0.00037 2.57138 R22 2.62044 -0.00004 0.00000 -0.00006 -0.00006 2.62038 R23 2.62092 -0.00006 0.00000 -0.00009 -0.00009 2.62083 R24 2.60742 -0.00006 0.00000 -0.00010 -0.00010 2.60732 R25 2.61696 0.00001 0.00000 0.00002 0.00002 2.61698 R26 2.02871 -0.00000 0.00000 -0.00000 -0.00000 2.02871 R27 2.61631 -0.00001 0.00000 -0.00002 -0.00002 2.61630 R28 2.56924 -0.00008 0.00000 -0.00014 -0.00014 2.56911 R29 2.61582 0.00002 0.00000 0.00002 0.00002 2.61585 R30 2.03011 -0.00001 0.00000 -0.00001 -0.00001 2.03010 R31 2.02917 -0.00001 0.00000 -0.00002 -0.00002 2.02915 R32 2.68533 0.00006 0.00000 0.00010 0.00010 2.68544 R33 2.88137 0.00000 0.00000 0.00001 0.00001 2.88138 R34 2.04917 0.00000 0.00000 0.00000 0.00000 2.04917 R35 2.05027 -0.00001 0.00000 -0.00001 -0.00001 2.05026 R36 2.73920 -0.00002 0.00000 -0.00004 -0.00004 2.73916 R37 2.04777 -0.00000 0.00000 -0.00000 -0.00000 2.04777 R38 2.04916 0.00000 0.00000 0.00001 0.00001 2.04917 R39 1.89269 -0.00000 0.00000 -0.00001 -0.00001 1.89269 R40 1.89248 -0.00000 0.00000 -0.00001 -0.00001 1.89248 A1 1.88236 0.00008 0.00000 0.00013 0.00013 1.88249 A2 1.95623 -0.00005 0.00000 -0.00008 -0.00008 1.95616 A3 1.92349 0.00004 0.00000 0.00007 0.00007 1.92356 A4 1.91580 -0.00006 0.00000 -0.00010 -0.00010 1.91570 A5 1.94826 0.00003 0.00000 0.00006 0.00006 1.94832 A6 1.83862 -0.00005 0.00000 -0.00008 -0.00008 1.83854 A7 1.91098 -0.00005 0.00000 -0.00008 -0.00008 1.91090 A8 1.91884 -0.00003 0.00000 -0.00004 -0.00004 1.91879 A9 1.93818 0.00001 0.00000 0.00001 0.00001 1.93820 A10 1.90264 0.00005 0.00000 0.00008 0.00008 1.90272 A11 1.88984 -0.00000 0.00000 -0.00000 -0.00000 1.88983 A12 1.90281 0.00002 0.00000 0.00004 0.00004 1.90285 A13 1.91194 0.00001 0.00000 0.00002 0.00002 1.91196 A14 2.10940 -0.00093 0.00000 -0.00153 -0.00153 2.10787 A15 2.03348 -0.00060 0.00000 -0.00098 -0.00098 2.03250 A16 2.11891 0.00036 0.00000 0.00059 0.00059 2.11950 A17 2.13080 0.00024 0.00000 0.00039 0.00039 2.13118 A18 2.10715 -0.00049 0.00000 -0.00080 -0.00080 2.10635 A19 2.13536 0.00034 0.00000 0.00057 0.00057 2.13593 A20 2.04044 0.00014 0.00000 0.00024 0.00024 2.04068 A21 2.07475 0.00079 0.00000 0.00130 0.00130 2.07604 A22 2.08426 -0.00045 0.00000 -0.00075 -0.00075 2.08351 A23 2.12007 -0.00031 0.00000 -0.00052 -0.00051 2.11956 A24 2.04320 0.00271 0.00000 0.00445 0.00445 2.04765 A25 2.14574 -0.00055 0.00000 -0.00090 -0.00090 2.14484 A26 2.09424 -0.00216 0.00000 -0.00355 -0.00355 2.09069 A27 2.15139 -0.00037 0.00000 -0.00061 -0.00061 2.15078 A28 2.09161 0.00016 0.00000 0.00027 0.00027 2.09188 A29 2.04012 0.00021 0.00000 0.00034 0.00034 2.04047 A30 2.06260 0.00010 0.00000 0.00016 0.00016 2.06276 A31 2.12201 -0.00014 0.00000 -0.00023 -0.00023 2.12179 A32 2.08505 0.00009 0.00000 0.00015 0.00015 2.08520 A33 2.07322 -0.00018 0.00000 -0.00030 -0.00030 2.07292 A34 2.08835 -0.00005 0.00000 -0.00008 -0.00008 2.08827 A35 2.11072 0.00001 0.00000 0.00002 0.00002 2.11074 A36 2.08406 0.00004 0.00000 0.00007 0.00007 2.08413 A37 2.11093 -0.00007 0.00000 -0.00011 -0.00011 2.11082 A38 2.06433 0.00005 0.00000 0.00008 0.00008 2.06441 A39 2.10786 0.00002 0.00000 0.00004 0.00004 2.10790 A40 2.08314 -0.00004 0.00000 -0.00006 -0.00006 2.08308 A41 2.07520 0.00002 0.00000 0.00003 0.00003 2.07523 A42 2.12478 0.00002 0.00000 0.00003 0.00003 2.12481 A43 2.09834 -0.00004 0.00000 -0.00006 -0.00006 2.09828 A44 2.05048 -0.00004 0.00000 -0.00007 -0.00007 2.05041 A45 2.13425 0.00007 0.00000 0.00012 0.00012 2.13437 A46 2.10397 0.00001 0.00000 0.00002 0.00002 2.10399 A47 2.08757 -0.00001 0.00000 -0.00001 -0.00001 2.08756 A48 2.09160 -0.00000 0.00000 -0.00001 -0.00001 2.09159 A49 2.08886 -0.00000 0.00000 -0.00000 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-3.09935 -0.00012 0.00000 -0.00019 -0.00019 -3.09954 D21 -0.00508 0.00010 0.00000 0.00017 0.00017 -0.00491 D22 -3.13492 -0.00000 0.00000 -0.00000 -0.00000 -3.13492 D23 0.00170 -0.00000 0.00000 -0.00000 -0.00000 0.00170 D24 -3.11606 -0.00003 0.00000 -0.00005 -0.00005 -3.11611 D25 -3.14096 0.00006 0.00000 0.00010 0.00010 -3.14086 D26 0.02445 0.00004 0.00000 0.00006 0.00006 0.02451 D27 -0.02059 0.00002 0.00000 0.00003 0.00003 -0.02055 D28 3.10958 0.00012 0.00000 0.00020 0.00020 3.10978 D29 3.12209 -0.00004 0.00000 -0.00007 -0.00007 3.12201 D30 -0.03093 0.00006 0.00000 0.00009 0.00009 -0.03084 D31 -3.13721 -0.00020 0.00000 -0.00033 -0.00033 -3.13754 D32 0.00325 -0.00013 0.00000 -0.00022 -0.00022 0.00303 D33 3.08510 0.00012 0.00000 0.00021 0.00021 3.08530 D34 0.04136 -0.00011 0.00000 -0.00018 -0.00018 0.04118 D35 -0.07907 0.00015 0.00000 0.00025 0.00025 -0.07881 D36 -3.12280 -0.00008 0.00000 -0.00013 -0.00013 -3.12293 D37 -3.10855 -0.00022 0.00000 -0.00036 -0.00036 -3.10891 D38 0.03731 -0.00020 0.00000 -0.00033 -0.00033 0.03698 D39 -0.06534 0.00008 0.00000 0.00013 0.00013 -0.06520 D40 3.08052 0.00010 0.00000 0.00016 0.00016 3.08069 D41 -0.13890 0.00033 0.00000 0.00055 0.00055 -0.13835 D42 -3.10353 -0.00000 0.00000 -0.00001 -0.00001 -3.10354 D43 3.01371 0.00024 0.00000 0.00040 0.00040 3.01410 D44 0.04908 -0.00010 0.00000 -0.00016 -0.00016 0.04892 D45 -0.04092 0.00021 0.00000 0.00034 0.00034 -0.04058 D46 3.11146 0.00007 0.00000 0.00011 0.00011 3.11157 D47 -3.00333 -0.00013 0.00000 -0.00022 -0.00022 -3.00355 D48 0.14906 -0.00028 0.00000 -0.00045 -0.00045 0.14860 D49 0.00660 0.00024 0.00000 0.00039 0.00039 0.00699 D50 3.13682 0.00040 0.00000 0.00066 0.00066 3.13748 D51 0.01117 -0.00027 0.00000 -0.00045 -0.00045 0.01072 D52 -3.11876 -0.00045 0.00000 -0.00073 -0.00073 -3.11949 D53 -3.14104 -0.00013 0.00000 -0.00022 -0.00022 -3.14126 D54 0.01221 -0.00031 0.00000 -0.00051 -0.00051 0.01170 D55 3.13165 0.00047 0.00000 0.00076 0.00076 3.13242 D56 -0.02561 0.00002 0.00000 0.00004 0.00004 -0.02558 D57 0.00082 0.00032 0.00000 0.00053 0.00053 0.00136 D58 3.12674 -0.00012 0.00000 -0.00019 -0.00019 3.12655 D59 3.13914 -0.00009 0.00000 -0.00015 -0.00015 3.13900 D60 0.00926 -0.00012 0.00000 -0.00020 -0.00020 0.00906 D61 -0.01380 0.00008 0.00000 0.00013 0.00013 -0.01367 D62 3.13950 0.00005 0.00000 0.00007 0.00007 3.13958 D63 0.00241 0.00014 0.00000 0.00023 0.00023 0.00263 D64 -3.12855 -0.00003 0.00000 -0.00005 -0.00005 -3.12860 D65 3.13194 0.00017 0.00000 0.00028 0.00028 3.13222 D66 0.00098 0.00000 0.00000 0.00001 0.00001 0.00099 D67 -0.01201 -0.00011 0.00000 -0.00019 -0.00019 -0.01220 D68 3.11601 -0.00014 0.00000 -0.00023 -0.00023 3.11578 D69 -3.13716 0.00035 0.00000 0.00058 0.00058 -3.13658 D70 -0.00914 0.00032 0.00000 0.00053 0.00053 -0.00860 D71 1.84489 0.00094 0.00000 0.00155 0.00155 1.84644 D72 -1.31272 0.00049 0.00000 0.00080 0.00080 -1.31192 D73 0.01043 -0.00012 0.00000 -0.00020 -0.00020 0.01023 D74 -3.11735 -0.00009 0.00000 -0.00015 -0.00015 -3.11750 D75 3.14136 0.00005 0.00000 0.00008 0.00008 3.14144 D76 0.01359 0.00008 0.00000 0.00012 0.00012 0.01371 D77 2.03801 0.00022 0.00000 0.00037 0.00037 2.03838 D78 -0.10587 0.00026 0.00000 0.00043 0.00043 -0.10544 D79 -2.15390 0.00024 0.00000 0.00040 0.00040 -2.15349 D80 3.03952 0.00011 0.00000 0.00018 0.00018 3.03969 D81 0.91505 0.00008 0.00000 0.00013 0.00013 0.91518 D82 -1.11501 0.00010 0.00000 0.00017 0.00017 -1.11484 D83 -1.11055 0.00007 0.00000 0.00011 0.00011 -1.11043 D84 3.04817 0.00004 0.00000 0.00007 0.00007 3.04824 D85 1.01812 0.00006 0.00000 0.00010 0.00010 1.01822 D86 0.97521 0.00009 0.00000 0.00015 0.00015 0.97536 D87 -1.14926 0.00007 0.00000 0.00011 0.00011 -1.14915 D88 3.10387 0.00009 0.00000 0.00015 0.00015 3.10402 D89 1.03463 0.00005 0.00000 0.00009 0.00009 1.03472 D90 -1.07609 -0.00005 0.00000 -0.00008 -0.00008 -1.07616 D91 -3.12475 0.00008 0.00000 0.00014 0.00014 -3.12461 D92 1.04772 -0.00002 0.00000 -0.00003 -0.00003 1.04769 D93 -1.10437 0.00007 0.00000 0.00011 0.00011 -1.10426 D94 3.06810 -0.00003 0.00000 -0.00005 -0.00005 3.06804 Item Value Threshold Converged? Maximum Force 0.030435 0.000450 NO RMS Force 0.002236 0.000300 NO Maximum Displacement 0.057014 0.001800 NO RMS Displacement 0.005081 0.001200 NO Predicted change in Energy=-3.471418D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 7.048090 -5.475067 2.403223 2 6 0 6.911216 -6.008464 3.816079 3 8 0 6.880309 -6.542838 1.525584 4 7 0 5.487536 -2.149490 1.879444 5 6 0 3.813784 -3.863246 1.738041 6 6 0 4.747699 -4.786555 1.941852 7 7 0 6.057641 -4.429513 2.108971 8 6 0 6.451762 -3.089854 2.120383 9 1 0 8.006466 -5.003359 2.275228 10 1 0 7.664369 -6.767181 3.990409 11 1 0 7.048174 -5.204694 4.529272 12 1 0 5.935307 -6.455964 3.970756 13 1 0 7.144601 -6.280997 0.652975 14 6 0 4.261353 -2.494629 1.703309 15 8 0 7.589731 -2.809919 2.330016 16 7 0 3.328562 -1.554299 1.459711 17 1 0 4.524085 -5.833781 1.962424 18 8 0 2.498587 -4.203077 1.569779 19 1 0 3.592813 -0.597483 1.540539 20 6 0 1.979305 -1.884430 1.307501 21 6 0 1.588258 -3.213766 1.359748 22 6 0 0.266078 -3.568008 1.186493 23 6 0 1.024739 -0.901654 1.092102 24 6 0 -0.679519 -2.578749 0.974328 25 1 0 -0.003006 -4.606332 1.230966 26 6 0 -0.306618 -1.246333 0.932470 27 8 0 1.448777 0.389773 1.066002 28 1 0 -1.711896 -2.849020 0.850900 29 1 0 -1.035912 -0.471119 0.790408 30 6 0 1.520616 1.048261 -0.191247 31 6 0 0.553211 2.226286 -0.227000 32 1 0 1.309371 0.346287 -0.990291 33 1 0 2.538951 1.401460 -0.315174 34 7 0 0.649938 3.041857 -1.421380 35 1 0 0.735705 2.852268 0.638508 36 1 0 -0.464746 1.862701 -0.140781 37 1 0 0.473076 2.510512 -2.251759 38 1 0 1.555589 3.459414 -1.512790 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.516380 0.000000 3 O 1.392314 2.352207 0.000000 4 N 3.710678 4.546328 4.622395 0.000000 5 C 3.674394 4.302824 4.077858 2.399667 0.000000 6 C 2.445140 3.112330 2.793892 2.739593 1.328998 7 N 1.469951 2.477074 2.341638 2.361399 2.343745 8 C 2.474843 3.406578 3.529949 1.368235 2.775473 9 H 1.075814 2.141034 2.049437 3.827038 4.378014 10 H 2.137409 1.083181 2.596237 5.524296 5.322876 11 H 2.143171 1.083258 3.292560 4.334910 4.477916 12 H 2.158148 1.084703 2.622869 4.808306 4.025924 13 H 1.929302 3.183390 0.948608 4.617298 4.256434 14 C 4.139902 4.881866 4.824781 1.285951 1.440361 15 O 2.720616 3.591582 3.883951 2.249090 3.964557 16 N 5.486121 6.182837 6.124113 2.278508 2.375741 17 H 2.587196 3.027367 2.499076 3.809085 2.106628 18 O 4.796933 5.270350 4.967486 3.639633 1.368773 19 H 6.039370 6.743041 6.793755 2.472562 3.279184 20 C 6.307603 6.901042 6.765217 3.564417 2.732470 21 C 6.001007 6.494442 6.254280 4.075186 2.349020 22 C 7.149334 7.551716 7.260347 5.454906 3.602441 23 C 7.675670 8.255313 8.142393 4.700380 4.119107 24 C 8.375341 8.801009 8.553881 6.247886 4.735289 25 H 7.200475 7.513671 7.156597 6.050013 3.921375 26 C 8.610286 9.115384 8.947439 5.940091 4.947210 27 O 8.218078 8.850910 8.818948 4.839538 4.912542 28 H 9.275946 9.650515 9.376858 7.306098 5.687601 29 H 9.643223 10.147597 10.003639 6.823365 5.993670 30 C 8.935214 9.742413 9.449794 5.499985 5.753579 31 C 10.412125 11.161623 10.954508 6.923301 7.181582 32 H 8.850819 9.739853 9.210050 5.649898 5.606786 33 H 8.660753 9.544157 9.238379 5.110749 5.792929 34 N 11.318212 12.187818 11.805443 7.826103 8.226318 35 H 10.597401 11.258173 11.261042 7.009808 7.468713 36 H 10.805439 11.489857 11.286261 7.457121 7.390688 37 H 11.343241 12.281745 11.716829 7.995453 8.228221 38 H 11.194984 12.112816 11.731556 7.643773 8.323983 6 7 8 9 10 6 C 0.000000 7 N 1.367975 0.000000 8 C 2.411328 1.396477 0.000000 9 H 3.282942 2.038347 2.470341 0.000000 10 H 4.077552 3.403833 4.300017 2.483936 0.000000 11 H 3.487373 2.727621 3.260522 2.457554 1.763926 12 H 2.883365 2.754580 3.875733 3.045418 1.756957 13 H 3.104786 2.594109 3.580043 2.237604 3.412477 14 C 2.355072 2.671140 2.307842 4.543863 5.921659 15 O 3.483520 2.240368 1.190497 2.233350 4.292132 16 N 3.562848 4.016997 3.542428 5.868890 7.237250 17 H 1.071031 2.084524 3.357086 3.593664 3.852966 18 O 2.353166 3.606780 4.143673 5.610244 6.254549 19 H 4.363845 4.591617 3.836890 6.279479 7.787465 20 C 4.060633 4.873667 4.702839 6.854990 7.959850 21 C 3.576950 4.691988 4.924184 6.725633 7.514403 22 C 4.705353 5.927508 6.274031 7.947275 8.534129 23 C 5.447474 6.229761 5.941226 8.183416 9.321442 24 C 5.938452 7.078281 7.240846 9.111389 9.811227 25 H 4.806978 6.126467 6.689903 8.087011 8.430447 26 C 6.252851 7.212529 7.105308 9.220933 10.166975 27 O 6.200353 6.749439 6.184608 8.576211 9.920067 28 H 6.831587 8.027851 8.265282 10.055667 10.635922 29 H 7.307460 8.229579 8.043125 10.223037 11.206038 30 C 7.000661 7.475400 6.839871 9.207164 10.784855 31 C 8.454442 8.947355 8.280366 10.680820 12.216282 32 H 6.838540 7.413485 6.922972 9.172427 10.760799 33 H 6.947249 7.228963 6.435365 8.810540 10.560997 34 N 9.454470 9.875626 9.154404 11.511252 13.217675 35 H 8.726191 9.138358 8.377235 10.828374 12.319717 36 H 8.701699 9.337820 8.802201 11.168766 12.554844 37 H 9.439595 9.918027 9.285710 11.563037 13.294921 38 H 9.493162 9.778588 8.947925 11.295195 13.121952 11 12 13 14 15 11 H 0.000000 12 H 1.765245 0.000000 13 H 4.024103 3.535630 0.000000 14 C 4.805923 4.861648 4.873695 0.000000 15 O 3.296204 4.326985 3.880591 3.401510 0.000000 16 N 6.048397 6.093175 6.128185 1.346722 4.526762 17 H 3.654516 2.532204 2.963404 3.359480 4.321696 18 O 5.519110 4.759332 5.171434 2.458449 5.332786 19 H 6.488331 6.761290 6.760570 2.018069 4.636109 20 C 6.862754 6.606195 6.814579 2.395152 5.777452 21 C 6.619695 6.018807 6.385952 2.789378 6.092799 22 C 7.736261 6.944967 7.413436 4.169108 7.451056 23 C 8.161622 7.953031 8.159833 3.658800 6.947880 24 C 8.902273 8.232090 8.661799 4.995069 8.382830 25 H 7.807432 6.796407 7.363889 4.781962 7.879383 26 C 9.093875 8.679462 8.997034 4.797791 8.170084 27 O 8.639766 8.685083 8.781354 4.078789 7.038969 28 H 9.788689 9.012394 9.500272 6.044162 9.418576 29 H 10.086540 9.722699 10.034658 5.743605 9.068743 30 C 9.588360 9.650138 9.276850 4.863440 7.620793 31 C 10.955644 11.043984 10.797900 6.305826 9.022988 32 H 9.706329 9.606346 8.981711 4.903109 7.773609 33 H 9.351097 9.573064 9.009410 4.713857 7.088238 34 N 12.014711 12.133378 11.549857 7.311544 9.822270 35 H 10.949883 11.170628 11.157539 6.492557 9.049820 36 H 11.322608 11.272339 11.173721 6.687526 9.633941 37 H 12.195847 12.204645 11.412158 7.419234 9.997321 38 H 11.905535 12.147672 11.436922 7.288009 9.512232 16 17 18 19 20 16 N 0.000000 17 H 4.471684 0.000000 18 O 2.777948 2.629830 0.000000 19 H 0.995921 5.335173 3.768089 0.000000 20 C 1.397372 4.743649 2.390516 2.077004 0.000000 21 C 2.406757 3.980801 1.360715 3.300888 1.386645 22 C 3.675388 4.885327 2.352513 4.473983 2.405041 23 C 2.422537 6.109727 3.646889 2.624618 1.386882 24 C 4.165310 6.216837 3.618475 4.743294 2.768109 25 H 4.524000 4.747232 2.556438 5.394128 3.368110 26 C 3.686103 6.741007 4.125248 3.999539 2.402761 27 O 2.732767 6.999551 4.738160 2.407644 2.347718 28 H 5.239577 7.002266 4.480895 5.803874 3.842379 29 H 4.546414 7.813151 5.198808 4.690816 3.369920 30 C 3.573185 7.811634 5.624428 3.162524 3.325254 31 C 4.984014 9.248032 6.953388 4.509661 4.613721 32 H 3.700252 7.566119 5.353961 3.536935 3.271812 33 H 3.536978 7.840722 5.913164 2.924050 3.707203 34 N 6.049823 10.258464 8.053173 5.538797 5.786390 35 H 5.178331 9.568282 7.331637 4.569191 4.942711 36 H 5.350388 9.409981 6.964268 5.034196 4.702329 37 H 6.200927 10.188093 7.986183 5.811532 5.852569 38 H 6.092333 10.356281 8.312956 5.470970 6.057247 21 22 23 24 25 21 C 0.000000 22 C 1.379733 0.000000 23 C 2.394797 2.773791 0.000000 24 C 2.386338 1.384847 2.393954 0.000000 25 H 2.118477 1.073546 3.847101 2.152818 0.000000 26 C 2.764763 2.404721 1.384484 1.384248 3.386868 27 O 3.618182 4.132472 1.359512 3.653789 5.205378 28 H 3.359015 2.131184 3.367429 1.074282 2.480504 29 H 3.838298 3.382718 2.126655 2.145448 4.284971 30 C 4.535972 4.978149 2.386430 4.399359 6.026486 31 C 5.760491 5.971117 3.427298 5.104035 7.008545 32 H 4.274861 4.598755 2.444326 4.046140 5.584331 33 H 5.000950 5.667148 3.094770 5.278583 6.704153 34 N 6.909988 7.116084 4.691411 6.252846 8.121334 35 H 6.167966 6.460710 3.792257 5.622417 7.518471 36 H 5.677758 5.638117 3.373459 4.584330 6.628973 37 H 6.859590 6.986617 4.809221 6.134875 7.937600 38 H 7.265252 7.637645 5.107463 6.902238 8.661044 26 27 28 29 30 26 C 0.000000 27 O 2.403349 0.000000 28 H 2.133088 4.530552 0.000000 29 H 1.073782 2.644006 2.472858 0.000000 30 C 3.141128 1.421071 5.169526 3.131772 0.000000 31 C 3.760685 2.417989 5.661387 3.291872 1.524760 32 H 2.974032 2.061472 4.767392 3.056042 1.084372 33 H 4.082240 2.029689 6.123399 4.184317 1.084949 34 N 4.984394 3.722736 6.741213 4.480524 2.499146 35 H 4.239266 2.599058 6.208103 3.769164 2.135186 36 H 3.292866 2.699521 4.973845 2.576832 2.146514 37 H 4.986092 4.056730 6.566976 4.519065 2.735183 38 H 5.620602 4.010520 7.487312 5.241154 2.749792 31 32 33 34 35 31 C 0.000000 32 H 2.165360 0.000000 33 H 2.152040 1.755290 0.000000 34 N 1.449502 2.808342 2.735501 0.000000 35 H 1.083634 3.043356 2.503207 2.070372 0.000000 36 H 1.084372 2.483681 3.043904 2.067090 1.740005 37 H 2.046180 2.640939 3.041085 1.001567 2.922227 38 H 2.044169 3.166258 2.576133 1.001456 2.380950 36 37 38 36 H 0.000000 37 H 2.399040 0.000000 38 H 2.917817 1.618124 0.000000 Stoichiometry C14H16N4O4 Framework group C1[X(C14H16N4O4)] Deg. of freedom 108 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.871891 -0.393158 0.268434 2 6 0 5.521674 0.234733 -0.949328 3 8 0 5.226827 0.365462 1.380662 4 7 0 1.428637 -1.642887 -0.324278 5 6 0 1.374701 0.720034 0.090572 6 6 0 2.693282 0.716901 0.256619 7 7 0 3.407734 -0.444674 0.148652 8 6 0 2.789789 -1.651580 -0.185521 9 1 0 5.185312 -1.417233 0.370482 10 1 0 6.597200 0.243115 -0.821053 11 1 0 5.276326 -0.337927 -1.835507 12 1 0 5.187304 1.257587 -1.085507 13 1 0 4.995036 -0.103641 2.171910 14 6 0 0.761738 -0.550267 -0.201403 15 8 0 3.448349 -2.632381 -0.332530 16 7 0 -0.578365 -0.564255 -0.334019 17 1 0 3.242920 1.603518 0.499347 18 8 0 0.644812 1.873309 0.194296 19 1 0 -1.011659 -1.405682 -0.644046 20 6 0 -1.333887 0.608408 -0.252179 21 6 0 -0.703192 1.813236 0.018735 22 6 0 -1.429672 2.980893 0.130390 23 6 0 -2.709629 0.583770 -0.425875 24 6 0 -2.802642 2.945747 -0.047150 25 1 0 -0.910873 3.896476 0.342656 26 6 0 -3.445095 1.752901 -0.330904 27 8 0 -3.285001 -0.615344 -0.707557 28 1 0 -3.370848 3.854442 0.026978 29 1 0 -4.506238 1.719777 -0.491792 30 6 0 -4.020466 -1.265737 0.319829 31 6 0 -5.485962 -1.395895 -0.080514 32 1 0 -3.918076 -0.720396 1.251485 33 1 0 -3.585349 -2.250041 0.457430 34 7 0 -6.291721 -2.165592 0.846510 35 1 0 -5.539265 -1.860565 -1.058012 36 1 0 -5.924259 -0.408973 -0.179219 37 1 0 -6.288002 -1.766441 1.765096 38 1 0 -5.968601 -3.110439 0.922494 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6086658 0.1327543 0.1134607 Standard basis: 6-31G(d) (6D, 7F) There are 362 symmetry adapted cartesian basis functions of A symmetry. There are 362 symmetry adapted basis functions of A symmetry. 362 basis functions, 680 primitive gaussians, 362 cartesian basis functions 80 alpha electrons 80 beta electrons nuclear repulsion energy 1792.1801499154 Hartrees. NAtoms= 38 NActive= 38 NUniq= 38 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 362 RedAO= T EigKep= 2.94D-04 NBF= 362 NBsUse= 362 1.00D-06 EigRej= -1.00D+00 NBFU= 362 Initial guess from the checkpoint file: "gau.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 -0.000253 -0.000012 0.000205 Ang= -0.04 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1056.70403686 A.U. after 12 cycles NFock= 12 Conv=0.43D-08 -V/T= 2.0013 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000153413 0.000064296 -0.000393558 2 6 0.000284695 0.000197209 0.000104770 3 8 -0.000427887 -0.000117592 0.000101918 4 7 -0.003101989 0.001223792 -0.000349845 5 6 0.000007145 -0.000111064 0.000194304 6 6 0.000179881 -0.000425537 -0.000674932 7 7 -0.001696559 -0.002417325 0.001044893 8 6 -0.012359766 -0.003124397 -0.002173495 9 1 0.000013838 -0.000242701 -0.000439020 10 1 0.000044362 0.000022664 0.000049280 11 1 -0.000108690 0.000023508 0.000010883 12 1 0.000039221 -0.000078376 -0.000055904 13 1 0.000148068 -0.000064478 0.000069359 14 6 0.000702957 0.000392780 -0.000687538 15 8 0.017007953 0.004602749 0.003143660 16 7 -0.000521326 0.000188428 0.001682690 17 1 -0.000067252 -0.000026885 0.000047273 18 8 -0.000254578 0.000002519 -0.000700375 19 1 0.000089120 -0.000022207 -0.000590973 20 6 0.000077071 0.000067490 -0.000013992 21 6 0.000146676 -0.000144531 -0.000177339 22 6 -0.000112661 0.000052963 0.000516250 23 6 0.000177904 -0.000144591 -0.001361173 24 6 -0.000074075 0.000031798 0.000520448 25 1 0.000020115 -0.000011390 -0.000137227 26 6 -0.000004952 0.000007933 0.000071490 27 8 0.000268053 -0.000129923 0.000251322 28 1 0.000005121 -0.000003393 -0.000077018 29 1 -0.000000411 -0.000010970 -0.000108602 30 6 -0.000347850 0.000170569 0.000063906 31 6 0.000064541 0.000078781 0.000013346 32 1 -0.000086842 0.000075769 -0.000042084 33 1 0.000045887 -0.000096732 0.000073721 34 7 0.000108051 -0.000160031 -0.000105244 35 1 0.000021200 0.000061206 -0.000046815 36 1 0.000014662 -0.000010074 0.000129514 37 1 -0.000124043 0.000028427 0.000013598 38 1 -0.000024227 0.000049315 0.000032508 ------------------------------------------------------------------- Cartesian Forces: Max 0.017007953 RMS 0.002132472 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017893375 RMS 0.001319229 Search for a local minimum. Step number 68 out of a maximum of 211 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 24 25 26 27 28 29 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 31 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 -1 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -1 0 1 1 1 1 ITU= 0 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00544468 RMS(Int)= 0.00000434 Iteration 2 RMS(Cart)= 0.00000827 RMS(Int)= 0.00000057 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000057 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86554 0.00002 0.00000 0.00006 0.00006 2.86560 R2 2.63109 0.00007 0.00000 0.00018 0.00018 2.63127 R3 2.77781 -0.00008 0.00000 -0.00022 -0.00022 2.77758 R4 2.03299 -0.00004 0.00000 -0.00012 -0.00012 2.03288 R5 2.04692 0.00002 0.00000 0.00006 0.00006 2.04698 R6 2.04706 0.00001 0.00000 0.00003 0.00003 2.04709 R7 2.04979 -0.00001 0.00000 -0.00003 -0.00003 2.04976 R8 1.79261 -0.00004 0.00000 -0.00011 -0.00011 1.79250 R9 2.58559 0.00301 0.00000 0.00840 0.00840 2.59399 R10 2.43009 -0.00032 0.00000 -0.00090 -0.00090 2.42920 R11 2.51144 0.00027 0.00000 0.00077 0.00076 2.51221 R12 2.72189 0.00041 0.00000 0.00115 0.00114 2.72303 R13 2.58661 0.00028 0.00000 0.00077 0.00077 2.58738 R14 2.58510 0.00019 0.00000 0.00052 0.00052 2.58562 R15 2.02396 0.00004 0.00000 0.00012 0.00012 2.02407 R16 2.63896 0.00327 0.00000 0.00914 0.00915 2.64811 R17 2.24971 0.01789 0.00000 0.05000 0.05000 2.29971 R18 2.54493 0.00025 0.00000 0.00070 0.00070 2.54564 R19 1.88202 -0.00005 0.00000 -0.00013 -0.00013 1.88189 R20 2.64065 -0.00006 0.00000 -0.00016 -0.00016 2.64049 R21 2.57138 -0.00014 0.00000 -0.00039 -0.00039 2.57099 R22 2.62038 0.00002 0.00000 0.00006 0.00006 2.62044 R23 2.62083 0.00003 0.00000 0.00009 0.00009 2.62092 R24 2.60732 0.00004 0.00000 0.00010 0.00010 2.60742 R25 2.61698 -0.00001 0.00000 -0.00003 -0.00003 2.61696 R26 2.02871 0.00000 0.00000 0.00000 0.00000 2.02871 R27 2.61630 0.00001 0.00000 0.00003 0.00003 2.61633 R28 2.56911 0.00004 0.00000 0.00011 0.00011 2.56921 R29 2.61585 -0.00001 0.00000 -0.00003 -0.00003 2.61582 R30 2.03010 0.00000 0.00000 0.00001 0.00001 2.03011 R31 2.02915 0.00001 0.00000 0.00002 0.00002 2.02917 R32 2.68544 -0.00004 0.00000 -0.00012 -0.00012 2.68532 R33 2.88138 -0.00000 0.00000 -0.00001 -0.00001 2.88137 R34 2.04917 -0.00000 0.00000 -0.00000 -0.00000 2.04916 R35 2.05026 0.00000 0.00000 0.00001 0.00001 2.05027 R36 2.73916 -0.00000 0.00000 -0.00000 -0.00000 2.73916 R37 2.04777 0.00000 0.00000 0.00000 0.00000 2.04777 R38 2.04917 -0.00000 0.00000 -0.00000 -0.00000 2.04917 R39 1.89269 -0.00000 0.00000 -0.00001 -0.00001 1.89267 R40 1.89248 -0.00000 0.00000 -0.00001 -0.00001 1.89247 A1 1.88249 -0.00003 0.00000 -0.00010 -0.00010 1.88239 A2 1.95616 -0.00002 0.00000 -0.00005 -0.00005 1.95611 A3 1.92356 0.00000 0.00000 0.00000 0.00000 1.92357 A4 1.91570 0.00004 0.00000 0.00010 0.00010 1.91580 A5 1.94832 -0.00002 0.00000 -0.00006 -0.00006 1.94825 A6 1.83854 0.00004 0.00000 0.00010 0.00010 1.83864 A7 1.91090 0.00005 0.00000 0.00013 0.00013 1.91103 A8 1.91879 0.00002 0.00000 0.00005 0.00005 1.91884 A9 1.93820 -0.00006 0.00000 -0.00016 -0.00016 1.93804 A10 1.90272 -0.00001 0.00000 -0.00002 -0.00002 1.90270 A11 1.88983 -0.00001 0.00000 -0.00003 -0.00003 1.88980 A12 1.90285 0.00001 0.00000 0.00002 0.00002 1.90286 A13 1.91196 0.00000 0.00000 0.00001 0.00001 1.91197 A14 2.10787 0.00054 0.00000 0.00151 0.00151 2.10939 A15 2.03250 0.00036 0.00000 0.00101 0.00100 2.03350 A16 2.11950 -0.00022 0.00000 -0.00061 -0.00061 2.11889 A17 2.13118 -0.00014 0.00000 -0.00039 -0.00039 2.13079 A18 2.10635 0.00027 0.00000 0.00077 0.00077 2.10712 A19 2.13593 -0.00019 0.00000 -0.00054 -0.00053 2.13539 A20 2.04068 -0.00008 0.00000 -0.00023 -0.00023 2.04045 A21 2.07604 -0.00042 0.00000 -0.00117 -0.00117 2.07487 A22 2.08351 0.00024 0.00000 0.00068 0.00068 2.08419 A23 2.11956 0.00020 0.00000 0.00055 0.00055 2.12011 A24 2.04765 -0.00159 0.00000 -0.00443 -0.00443 2.04323 A25 2.14484 0.00034 0.00000 0.00094 0.00094 2.14577 A26 2.09069 0.00125 0.00000 0.00349 0.00349 2.09418 A27 2.15078 0.00022 0.00000 0.00061 0.00060 2.15139 A28 2.09188 -0.00009 0.00000 -0.00025 -0.00025 2.09163 A29 2.04047 -0.00013 0.00000 -0.00036 -0.00035 2.04011 A30 2.06276 -0.00001 0.00000 -0.00003 -0.00003 2.06274 A31 2.12179 0.00010 0.00000 0.00027 0.00027 2.12206 A32 2.08520 -0.00004 0.00000 -0.00010 -0.00010 2.08509 A33 2.07292 0.00011 0.00000 0.00030 0.00030 2.07322 A34 2.08827 0.00003 0.00000 0.00008 0.00008 2.08835 A35 2.11074 -0.00001 0.00000 -0.00002 -0.00002 2.11072 A36 2.08413 -0.00002 0.00000 -0.00006 -0.00006 2.08407 A37 2.11082 0.00004 0.00000 0.00011 0.00010 2.11092 A38 2.06441 -0.00003 0.00000 -0.00008 -0.00007 2.06434 A39 2.10790 -0.00001 0.00000 -0.00003 -0.00003 2.10787 A40 2.08308 0.00002 0.00000 0.00005 0.00005 2.08313 A41 2.07523 -0.00001 0.00000 -0.00002 -0.00002 2.07521 A42 2.12481 -0.00001 0.00000 -0.00002 -0.00002 2.12479 A43 2.09828 0.00002 0.00000 0.00005 0.00005 2.09833 A44 2.05041 -0.00003 0.00000 -0.00009 -0.00009 2.05032 A45 2.13437 0.00001 0.00000 0.00002 0.00002 2.13439 A46 2.10399 -0.00000 0.00000 -0.00000 -0.00000 2.10399 A47 2.08756 0.00000 0.00000 0.00001 0.00001 2.08757 A48 2.09159 -0.00000 0.00000 -0.00001 -0.00001 2.09159 A49 2.08886 -0.00000 0.00000 -0.00000 -0.00000 2.08886 A50 2.08133 0.00001 0.00000 0.00004 0.00004 2.08137 A51 2.11291 -0.00001 0.00000 -0.00004 -0.00004 2.11287 A52 2.06340 0.00003 0.00000 0.00008 0.00008 2.06348 A53 1.92482 -0.00002 0.00000 -0.00005 -0.00005 1.92477 A54 1.91996 -0.00001 0.00000 -0.00003 -0.00003 1.91992 A55 1.87481 0.00001 0.00000 0.00003 0.00003 1.87484 A56 1.93828 -0.00001 0.00000 -0.00003 -0.00003 1.93824 A57 1.91911 0.00002 0.00000 0.00005 0.00005 1.91916 A58 1.88538 0.00002 0.00000 0.00004 0.00004 1.88543 A59 1.99510 0.00000 0.00000 0.00001 0.00001 1.99511 A60 1.89729 0.00001 0.00000 0.00004 0.00004 1.89734 A61 1.91208 -0.00002 0.00000 -0.00004 -0.00004 1.91203 A62 1.89849 0.00001 0.00000 0.00002 0.00002 1.89851 A63 1.89317 0.00000 0.00000 0.00001 0.00001 1.89318 A64 1.86323 -0.00002 0.00000 -0.00005 -0.00005 1.86318 A65 1.95290 0.00002 0.00000 0.00006 0.00006 1.95296 A66 1.94998 0.00003 0.00000 0.00007 0.00007 1.95005 A67 1.88096 0.00004 0.00000 0.00012 0.00012 1.88108 D1 1.03999 0.00002 0.00000 0.00006 0.00006 1.04004 D2 3.12984 0.00005 0.00000 0.00015 0.00015 3.12999 D3 -1.04599 0.00004 0.00000 0.00011 0.00011 -1.04588 D4 -3.13252 0.00003 0.00000 0.00009 0.00009 -3.13243 D5 -1.04267 0.00007 0.00000 0.00018 0.00018 -1.04248 D6 1.06469 0.00005 0.00000 0.00014 0.00014 1.06483 D7 -1.09096 0.00007 0.00000 0.00019 0.00019 -1.09077 D8 0.99890 0.00010 0.00000 0.00029 0.00029 0.99918 D9 3.10625 0.00009 0.00000 0.00024 0.00024 3.10650 D10 -2.92875 0.00010 0.00000 0.00028 0.00028 -2.92847 D11 1.21867 0.00012 0.00000 0.00034 0.00034 1.21901 D12 -0.81315 0.00007 0.00000 0.00019 0.00019 -0.81297 D13 -1.26210 -0.00049 0.00000 -0.00137 -0.00137 -1.26347 D14 1.78406 -0.00024 0.00000 -0.00068 -0.00068 1.78339 D15 0.82927 -0.00052 0.00000 -0.00145 -0.00145 0.82782 D16 -2.40774 -0.00027 0.00000 -0.00076 -0.00076 -2.40851 D17 2.92912 -0.00051 0.00000 -0.00141 -0.00141 2.92771 D18 -0.30790 -0.00026 0.00000 -0.00072 -0.00072 -0.30862 D19 0.04649 -0.00010 0.00000 -0.00027 -0.00027 0.04622 D20 -3.09954 -0.00004 0.00000 -0.00012 -0.00012 -3.09966 D21 -0.00491 0.00003 0.00000 0.00007 0.00008 -0.00483 D22 -3.13492 -0.00009 0.00000 -0.00024 -0.00024 -3.13516 D23 0.00170 0.00002 0.00000 0.00006 0.00006 0.00176 D24 -3.11611 0.00003 0.00000 0.00008 0.00008 -3.11603 D25 -3.14086 0.00004 0.00000 0.00010 0.00010 -3.14075 D26 0.02451 0.00004 0.00000 0.00012 0.00012 0.02463 D27 -0.02055 -0.00003 0.00000 -0.00008 -0.00008 -0.02064 D28 3.10978 0.00008 0.00000 0.00022 0.00022 3.11000 D29 3.12201 -0.00004 0.00000 -0.00012 -0.00012 3.12189 D30 -0.03084 0.00006 0.00000 0.00018 0.00018 -0.03066 D31 -3.13754 -0.00015 0.00000 -0.00043 -0.00043 -3.13797 D32 0.00303 -0.00014 0.00000 -0.00038 -0.00038 0.00265 D33 3.08530 0.00022 0.00000 0.00062 0.00062 3.08592 D34 0.04118 -0.00003 0.00000 -0.00009 -0.00009 0.04109 D35 -0.07881 0.00022 0.00000 0.00060 0.00060 -0.07821 D36 -3.12293 -0.00004 0.00000 -0.00011 -0.00011 -3.12304 D37 -3.10891 -0.00011 0.00000 -0.00031 -0.00031 -3.10922 D38 0.03698 -0.00016 0.00000 -0.00045 -0.00045 0.03653 D39 -0.06520 0.00011 0.00000 0.00031 0.00031 -0.06490 D40 3.08069 0.00006 0.00000 0.00016 0.00016 3.08085 D41 -0.13835 0.00034 0.00000 0.00096 0.00096 -0.13740 D42 -3.10354 0.00002 0.00000 0.00005 0.00005 -3.10349 D43 3.01410 0.00023 0.00000 0.00066 0.00066 3.01476 D44 0.04892 -0.00009 0.00000 -0.00025 -0.00025 0.04867 D45 -0.04058 0.00019 0.00000 0.00054 0.00054 -0.04004 D46 3.11157 0.00006 0.00000 0.00016 0.00016 3.11173 D47 -3.00355 -0.00014 0.00000 -0.00039 -0.00039 -3.00394 D48 0.14860 -0.00028 0.00000 -0.00077 -0.00077 0.14783 D49 0.00699 0.00024 0.00000 0.00068 0.00068 0.00766 D50 3.13748 0.00039 0.00000 0.00110 0.00110 3.13858 D51 0.01072 -0.00027 0.00000 -0.00076 -0.00076 0.00996 D52 -3.11949 -0.00043 0.00000 -0.00120 -0.00120 -3.12069 D53 -3.14126 -0.00014 0.00000 -0.00039 -0.00039 3.14154 D54 0.01170 -0.00029 0.00000 -0.00082 -0.00082 0.01088 D55 3.13242 0.00044 0.00000 0.00124 0.00124 3.13366 D56 -0.02558 0.00003 0.00000 0.00007 0.00007 -0.02550 D57 0.00136 0.00031 0.00000 0.00086 0.00086 0.00222 D58 3.12655 -0.00011 0.00000 -0.00031 -0.00031 3.12624 D59 3.13900 -0.00008 0.00000 -0.00021 -0.00021 3.13878 D60 0.00906 -0.00011 0.00000 -0.00031 -0.00031 0.00875 D61 -0.01367 0.00008 0.00000 0.00021 0.00021 -0.01346 D62 3.13958 0.00004 0.00000 0.00011 0.00011 3.13969 D63 0.00263 0.00013 0.00000 0.00036 0.00036 0.00299 D64 -3.12860 -0.00003 0.00000 -0.00008 -0.00008 -3.12868 D65 3.13222 0.00016 0.00000 0.00046 0.00046 3.13268 D66 0.00099 0.00001 0.00000 0.00002 0.00002 0.00101 D67 -0.01220 -0.00011 0.00000 -0.00030 -0.00030 -0.01250 D68 3.11578 -0.00013 0.00000 -0.00037 -0.00037 3.11541 D69 -3.13658 0.00033 0.00000 0.00093 0.00093 -3.13566 D70 -0.00860 0.00031 0.00000 0.00086 0.00086 -0.00775 D71 1.84644 0.00092 0.00000 0.00258 0.00258 1.84901 D72 -1.31192 0.00050 0.00000 0.00139 0.00139 -1.31054 D73 0.01023 -0.00011 0.00000 -0.00032 -0.00032 0.00991 D74 -3.11750 -0.00009 0.00000 -0.00024 -0.00024 -3.11774 D75 3.14144 0.00004 0.00000 0.00012 0.00012 3.14156 D76 0.01371 0.00007 0.00000 0.00020 0.00020 0.01391 D77 2.03838 0.00023 0.00000 0.00064 0.00064 2.03902 D78 -0.10544 0.00026 0.00000 0.00074 0.00074 -0.10470 D79 -2.15349 0.00025 0.00000 0.00069 0.00069 -2.15281 D80 3.03969 0.00010 0.00000 0.00029 0.00029 3.03999 D81 0.91518 0.00008 0.00000 0.00023 0.00023 0.91541 D82 -1.11484 0.00010 0.00000 0.00028 0.00028 -1.11456 D83 -1.11043 0.00007 0.00000 0.00019 0.00019 -1.11024 D84 3.04824 0.00005 0.00000 0.00013 0.00013 3.04837 D85 1.01822 0.00006 0.00000 0.00018 0.00018 1.01840 D86 0.97536 0.00009 0.00000 0.00026 0.00026 0.97562 D87 -1.14915 0.00007 0.00000 0.00019 0.00019 -1.14896 D88 3.10402 0.00009 0.00000 0.00025 0.00025 3.10426 D89 1.03472 0.00005 0.00000 0.00014 0.00014 1.03486 D90 -1.07616 -0.00004 0.00000 -0.00011 -0.00011 -1.07628 D91 -3.12461 0.00008 0.00000 0.00022 0.00022 -3.12440 D92 1.04769 -0.00001 0.00000 -0.00003 -0.00003 1.04765 D93 -1.10426 0.00006 0.00000 0.00018 0.00018 -1.10408 D94 3.06804 -0.00003 0.00000 -0.00007 -0.00007 3.06797 Item Value Threshold Converged? Maximum Force 0.017893 0.000450 NO RMS Force 0.001319 0.000300 NO Maximum Displacement 0.057716 0.001800 NO RMS Displacement 0.005443 0.001200 NO Predicted change in Energy=-7.234630D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 7.047053 -5.479260 2.404352 2 6 0 6.909090 -6.012092 3.817348 3 8 0 6.876124 -6.546855 1.526953 4 7 0 5.487959 -2.146686 1.879406 5 6 0 3.815371 -3.862279 1.737679 6 6 0 4.748865 -4.786433 1.942227 7 7 0 6.059447 -4.431128 2.110300 8 6 0 6.457527 -3.087593 2.122065 9 1 0 8.006668 -5.010316 2.276009 10 1 0 7.660238 -6.772823 3.991756 11 1 0 7.048249 -5.208587 4.530438 12 1 0 5.932022 -6.456977 3.972142 13 1 0 7.141107 -6.286041 0.654311 14 6 0 4.262657 -2.492936 1.702793 15 8 0 7.620273 -2.799579 2.336657 16 7 0 3.329018 -1.553065 1.458615 17 1 0 4.524024 -5.833461 1.962636 18 8 0 2.499858 -4.202207 1.568762 19 1 0 3.592731 -0.596109 1.538710 20 6 0 1.980074 -1.883833 1.305770 21 6 0 1.589439 -3.213306 1.358522 22 6 0 0.267213 -3.567957 1.186025 23 6 0 1.025150 -0.901495 1.089659 24 6 0 -0.678763 -2.579076 0.973876 25 1 0 -0.001558 -4.606342 1.230979 26 6 0 -0.306206 -1.246617 0.930847 27 8 0 1.448766 0.390128 1.063452 28 1 0 -1.711118 -2.849695 0.850973 29 1 0 -1.035792 -0.471705 0.788563 30 6 0 1.517969 1.049409 -0.193458 31 6 0 0.550787 2.227701 -0.226188 32 1 0 1.304644 0.348025 -0.992464 33 1 0 2.536130 1.402385 -0.319477 34 7 0 0.644738 3.043877 -1.420376 35 1 0 0.735523 2.853179 0.639211 36 1 0 -0.467031 1.864289 -0.137629 37 1 0 0.465550 2.513094 -2.250606 38 1 0 1.550205 3.461365 -1.513836 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.516410 0.000000 3 O 1.392410 2.352226 0.000000 4 N 3.716503 4.551549 4.627388 0.000000 5 C 3.674622 4.303233 4.076710 2.400187 0.000000 6 C 2.444429 3.112055 2.792270 2.741983 1.329403 7 N 1.469834 2.476965 2.341700 2.366133 2.344848 8 C 2.479374 3.410364 3.534951 1.372681 2.780086 9 H 1.075752 2.141018 2.049431 3.834263 4.378899 10 H 2.137558 1.083215 2.596373 5.530097 5.323076 11 H 2.143246 1.083274 3.292645 4.340243 4.479235 12 H 2.158052 1.084686 2.622662 4.812000 4.025605 13 H 1.929349 3.183345 0.948549 4.622555 4.255447 14 C 4.142846 4.884609 4.826531 1.285475 1.440966 15 O 2.741141 3.608111 3.905312 2.276426 3.995671 16 N 5.489372 6.185746 6.125730 2.278261 2.376317 17 H 2.585778 3.026616 2.496223 3.811616 2.106740 18 O 4.796462 5.270023 4.964960 3.640112 1.369181 19 H 6.043743 6.747095 6.796483 2.472296 3.279790 20 C 6.309378 6.902589 6.764910 3.564184 2.732967 21 C 6.001155 6.494437 6.252197 4.075225 2.349404 22 C 7.148679 7.550641 7.257256 5.454995 3.602828 23 C 7.677738 8.257072 8.142188 4.700092 4.119648 24 C 8.375294 8.800366 8.551344 6.247832 4.735741 25 H 7.198729 7.511490 7.152321 6.050220 3.921647 26 C 8.611439 9.116036 8.946157 5.939885 4.947732 27 O 8.221225 8.853671 8.820022 4.839037 4.913081 28 H 9.275406 9.649255 9.373722 7.306066 5.688027 29 H 9.644623 10.148427 10.002554 6.823109 5.994213 30 C 8.941080 9.747592 9.453723 5.502055 5.756042 31 C 10.417219 11.165679 10.957930 6.924193 7.183462 32 H 8.858378 9.746547 9.215651 5.654321 5.611068 33 H 8.667451 9.550422 9.243121 5.113148 5.795260 34 N 11.325283 12.193704 11.810973 7.828620 8.229290 35 H 10.600975 11.260839 11.263024 7.008736 7.469235 36 H 10.809757 11.492884 11.288938 7.457765 7.392518 37 H 11.351763 12.288940 11.723826 7.999696 8.232441 38 H 11.202781 12.119635 11.737814 7.646582 8.327009 6 7 8 9 10 6 C 0.000000 7 N 1.368253 0.000000 8 C 2.416179 1.401317 0.000000 9 H 3.282501 2.038280 2.473944 0.000000 10 H 4.077059 3.403814 4.303856 2.483995 0.000000 11 H 3.487723 2.727497 3.263101 2.457708 1.763957 12 H 2.882904 2.754407 3.879650 3.045300 1.756950 13 H 3.103284 2.594339 3.584919 2.237537 3.412477 14 C 2.356662 2.674155 2.312328 4.547901 5.924554 15 O 3.513994 2.269222 1.216956 2.245070 4.304372 16 N 3.564339 4.020346 3.547183 5.873766 7.240314 17 H 1.071092 2.084675 3.362089 3.592295 3.851697 18 O 2.353471 3.607817 4.148692 5.610543 6.253678 19 H 4.365579 4.595516 3.841204 6.285831 7.791909 20 C 4.061572 4.876194 4.707755 6.858287 7.961219 21 C 3.577347 4.693531 4.929207 6.726950 7.513900 22 C 4.705499 5.928686 6.279084 7.947806 8.532298 23 C 5.448456 6.232509 5.946058 8.187272 9.323039 24 C 5.938794 7.079903 7.245934 9.112803 9.809896 25 H 4.806747 6.126964 6.694804 8.086220 8.427256 26 C 6.253553 7.214829 7.110293 9.223815 10.167219 27 O 6.201587 6.752687 6.188933 8.581443 9.922964 28 H 6.831776 8.029229 8.270370 10.056559 10.633803 29 H 7.308219 8.232037 8.048038 10.226317 11.206492 30 C 7.004063 7.481217 6.846581 9.215300 10.790311 31 C 8.457183 8.952346 8.285905 10.688313 12.220670 32 H 6.843809 7.421293 6.932241 9.182149 10.767660 33 H 6.950753 7.235154 6.441924 8.819641 10.567746 34 N 9.458579 9.882330 9.161459 11.520907 13.224070 35 H 8.727453 9.141630 8.380511 10.834353 12.322790 36 H 8.704222 9.342397 8.807773 11.175394 12.558027 37 H 9.445090 9.926298 9.294715 11.574126 13.302589 38 H 9.497471 9.785656 8.954911 11.305672 13.129457 11 12 13 14 15 11 H 0.000000 12 H 1.765257 0.000000 13 H 4.024163 3.535408 0.000000 14 C 4.809351 4.863162 4.875698 0.000000 15 O 3.308052 4.347593 3.900680 3.430656 0.000000 16 N 6.052405 6.094407 6.130251 1.347093 4.554078 17 H 3.654557 2.531669 2.960687 3.360795 4.350988 18 O 5.520161 4.758148 5.169117 2.459071 5.364297 19 H 6.493534 6.763405 6.763760 2.018335 4.659731 20 C 6.865775 6.606140 6.814697 2.395583 5.806304 21 C 6.621239 6.017511 6.384248 2.789901 6.123633 22 C 7.736873 6.942546 7.410878 4.169686 7.482102 23 C 8.165030 7.952954 8.160134 3.659244 6.975197 24 C 8.903380 8.229836 8.659912 4.995635 8.413073 25 H 7.806978 6.793099 7.360135 4.782533 7.910703 26 C 9.096277 8.678295 8.996373 4.798303 8.198601 27 O 8.644062 8.685787 8.783016 4.079068 7.062775 28 H 9.789246 9.009538 9.497843 6.044738 9.449054 29 H 10.089172 9.721578 10.034251 5.744105 9.096321 30 C 9.594879 9.653078 9.281552 4.865931 7.645542 31 C 10.960879 11.045691 10.802379 6.307405 9.045405 32 H 9.714287 9.610827 8.988158 4.907679 7.802412 33 H 9.358731 9.577038 9.014764 4.716354 7.110560 34 N 12.021660 12.136756 11.556578 7.314357 9.844764 35 H 10.953731 11.170991 11.160514 6.492521 9.068340 36 H 11.326776 11.273046 11.177603 6.688984 9.658067 37 H 12.204050 12.209303 11.420436 7.423457 10.022851 38 H 11.913429 12.151945 11.444254 7.290939 9.532651 16 17 18 19 20 16 N 0.000000 17 H 4.472568 0.000000 18 O 2.778055 2.629329 0.000000 19 H 0.995854 5.336373 3.768185 0.000000 20 C 1.397290 4.743703 2.390439 2.076814 0.000000 21 C 2.406772 3.980195 1.360511 3.300813 1.386678 22 C 3.675424 4.884267 2.352332 4.473850 2.405099 23 C 2.422495 6.109705 3.646780 2.624382 1.386929 24 C 4.165330 6.215920 3.618298 4.743085 2.768200 25 H 4.524053 4.745738 2.556268 5.394032 3.368162 26 C 3.686096 6.740537 4.125099 3.999296 2.402850 27 O 2.732673 6.999914 4.738109 2.407306 2.347744 28 H 5.239604 7.001117 4.480718 5.803658 3.842477 29 H 4.546413 7.812709 5.198671 4.690568 3.370023 30 C 3.575209 7.814027 5.625745 3.164297 3.326430 31 C 4.985110 9.249859 6.954455 4.510232 4.614593 32 H 3.704055 7.570191 5.356587 3.540279 3.274030 33 H 3.539064 7.843292 5.914239 2.926302 3.708080 34 N 6.051928 10.261616 8.054946 5.540429 5.787687 35 H 5.178091 9.568799 7.331809 4.568405 4.942923 36 H 5.351289 9.411541 6.965385 5.034416 4.703206 37 H 6.204145 10.192526 7.988820 5.814234 5.854448 38 H 6.094600 10.359693 8.314721 5.472937 6.058556 21 22 23 24 25 21 C 0.000000 22 C 1.379787 0.000000 23 C 2.394823 2.773766 0.000000 24 C 2.386407 1.384834 2.393952 0.000000 25 H 2.118511 1.073547 3.847076 2.152793 0.000000 26 C 2.764821 2.404692 1.384500 1.384231 3.386833 27 O 3.618230 4.132496 1.359568 3.653843 5.205402 28 H 3.359091 2.131186 3.367435 1.074289 2.480486 29 H 3.838367 3.382687 2.126702 2.145419 4.284926 30 C 4.537013 4.978698 2.386480 4.399342 6.027064 31 C 5.761480 5.971968 3.427585 5.104610 7.009462 32 H 4.276835 4.599672 2.444310 4.045777 5.585303 33 H 5.001650 5.667347 3.094606 5.278289 6.704370 34 N 6.911372 7.117036 4.691582 6.253135 8.122391 35 H 6.168372 6.461370 3.792672 5.623308 7.519171 36 H 5.678865 5.639191 3.373782 4.585169 6.630145 37 H 6.861529 6.987771 4.809359 6.134895 7.938891 38 H 7.266581 7.638500 5.107681 6.902459 8.661978 26 27 28 29 30 26 C 0.000000 27 O 2.403423 0.000000 28 H 2.133076 4.530614 0.000000 29 H 1.073792 2.644115 2.472811 0.000000 30 C 3.140607 1.421008 5.169221 3.130471 0.000000 31 C 3.760858 2.417894 5.661840 3.291465 1.524757 32 H 2.972683 2.061392 4.766391 3.053138 1.084370 33 H 4.081593 2.029660 6.122847 4.183132 1.084954 34 N 4.984063 3.722667 6.741162 4.479164 2.499152 35 H 4.240115 2.599099 6.209160 3.770241 2.135215 36 H 3.293212 2.699264 4.974609 2.576469 2.146479 37 H 4.985246 4.056684 6.566367 4.516592 2.735291 38 H 5.620305 4.010636 7.487190 5.239987 2.749903 31 32 33 34 35 31 C 0.000000 32 H 2.165331 0.000000 33 H 2.152077 1.755319 0.000000 34 N 1.449502 2.808239 2.735661 0.000000 35 H 1.083636 3.043363 2.503212 2.070388 0.000000 36 H 1.084372 2.483673 3.043912 2.067098 1.739977 37 H 2.046212 2.640932 3.041420 1.001560 2.922257 38 H 2.044211 3.166230 2.576420 1.001450 2.381010 36 37 38 36 H 0.000000 37 H 2.399026 0.000000 38 H 2.917848 1.618186 0.000000 Stoichiometry C14H16N4O4 Framework group C1[X(C14H16N4O4)] Deg. of freedom 108 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.873794 -0.385942 0.269839 2 6 0 5.522483 0.241166 -0.948946 3 8 0 5.225995 0.376264 1.380605 4 7 0 1.427152 -1.643692 -0.322712 5 6 0 1.374182 0.720099 0.090303 6 6 0 2.693206 0.718631 0.256089 7 7 0 3.409985 -0.441944 0.149264 8 6 0 2.792817 -1.654939 -0.184557 9 1 0 5.190189 -1.408785 0.374383 10 1 0 6.597958 0.252940 -0.820226 11 1 0 5.279198 -0.334021 -1.834075 12 1 0 5.185237 1.262760 -1.087354 13 1 0 4.995381 -0.091782 2.172751 14 6 0 0.761035 -0.551094 -0.200386 15 8 0 3.464910 -2.658346 -0.334382 16 7 0 -0.579477 -0.564890 -0.332663 17 1 0 3.241435 1.606459 0.497844 18 8 0 0.643502 1.873437 0.193148 19 1 0 -1.013059 -1.406641 -0.641186 20 6 0 -1.334993 0.607728 -0.251529 21 6 0 -0.704293 1.812971 0.017698 22 6 0 -1.430788 2.980884 0.127225 23 6 0 -2.710843 0.582842 -0.424704 24 6 0 -2.803715 2.945541 -0.050496 25 1 0 -0.911988 3.896786 0.338111 26 6 0 -3.446249 1.752204 -0.331909 27 8 0 -3.286158 -0.616667 -0.705091 28 1 0 -3.371890 3.854392 0.022053 29 1 0 -4.507411 1.718880 -0.492701 30 6 0 -4.023837 -1.264768 0.322069 31 6 0 -5.488397 -1.395954 -0.081338 32 1 0 -3.923658 -0.717219 1.252667 33 1 0 -3.588920 -2.248702 0.462949 34 7 0 -6.296317 -2.163290 0.845762 35 1 0 -5.539476 -1.863050 -1.057801 36 1 0 -5.926425 -0.409270 -0.183552 37 1 0 -6.294873 -1.761776 1.763317 38 1 0 -5.973499 -3.107976 0.924872 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6070996 0.1325978 0.1132873 Standard basis: 6-31G(d) (6D, 7F) There are 362 symmetry adapted cartesian basis functions of A symmetry. There are 362 symmetry adapted basis functions of A symmetry. 362 basis functions, 680 primitive gaussians, 362 cartesian basis functions 80 alpha electrons 80 beta electrons nuclear repulsion energy 1790.3719603619 Hartrees. NAtoms= 38 NActive= 38 NUniq= 38 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 362 RedAO= T EigKep= 2.94D-04 NBF= 362 NBsUse= 362 1.00D-06 EigRej= -1.00D+00 NBFU= 362 Initial guess from the checkpoint file: "gau.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000512 0.000046 -0.000132 Ang= 0.06 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1056.70367309 A.U. after 12 cycles NFock= 12 Conv=0.49D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000696205 -0.000271373 -0.000219497 2 6 0.000195374 0.000291328 0.000156637 3 8 -0.000617090 0.000122147 0.000210009 4 7 0.005167934 -0.002008670 0.001420842 5 6 -0.000052688 0.000261012 0.000155086 6 6 -0.000008247 0.000485428 -0.000753998 7 7 0.002412606 0.004581624 0.001521307 8 6 0.020890707 0.005373193 0.003907867 9 1 0.000006857 0.000042537 -0.000438561 10 1 0.000023907 0.000068049 -0.000019949 11 1 -0.000091464 0.000017519 -0.000043231 12 1 0.000017812 -0.000114121 -0.000031623 13 1 0.000242195 -0.000062495 -0.000019783 14 6 -0.000896378 -0.000811593 -0.000814022 15 8 -0.028904143 -0.007879885 -0.005309148 16 7 0.000161684 -0.000176320 0.001756438 17 1 0.000104030 0.000053736 0.000062770 18 8 0.000671144 -0.000140348 -0.000550798 19 1 0.000130875 0.000088605 -0.000575832 20 6 -0.000130393 -0.000080269 -0.000050639 21 6 -0.000154743 0.000197184 -0.000207442 22 6 -0.000022952 0.000017703 0.000515467 23 6 0.000229217 -0.000010765 -0.001232877 24 6 -0.000064567 0.000046299 0.000453514 25 1 0.000018198 -0.000009017 -0.000126329 26 6 0.000010214 -0.000001587 0.000058762 27 8 0.000260269 -0.000311290 0.000296474 28 1 0.000017096 -0.000003927 -0.000065106 29 1 0.000015410 -0.000017279 -0.000102529 30 6 -0.000344275 0.000221336 -0.000014818 31 6 0.000060291 0.000099601 0.000000290 32 1 -0.000081870 0.000078888 -0.000047733 33 1 0.000039019 -0.000101996 0.000071623 34 7 0.000103177 -0.000176877 -0.000079137 35 1 0.000025433 0.000058981 -0.000050499 36 1 0.000011043 -0.000008797 0.000127370 37 1 -0.000118313 0.000031068 0.000010114 38 1 -0.000023574 0.000050373 0.000028980 ------------------------------------------------------------------- Cartesian Forces: Max 0.028904143 RMS 0.003602815 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.030417713 RMS 0.002234562 Search for a local minimum. Step number 69 out of a maximum of 211 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 24 25 26 27 28 29 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 31 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 -1 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -1 0 1 1 1 ITU= 1 0 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.99241. Iteration 1 RMS(Cart)= 0.12061579 RMS(Int)= 0.00290291 Iteration 2 RMS(Cart)= 0.00883975 RMS(Int)= 0.00001176 Iteration 3 RMS(Cart)= 0.00004206 RMS(Int)= 0.00000158 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000158 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86560 -0.00005 -0.00038 0.00000 -0.00038 2.86522 R2 2.63127 -0.00012 0.00143 0.00000 0.00143 2.63270 R3 2.77758 0.00017 -0.00037 0.00000 -0.00037 2.77722 R4 2.03288 0.00008 -0.00030 0.00000 -0.00030 2.03257 R5 2.04698 -0.00003 0.00033 0.00000 0.00033 2.04731 R6 2.04709 -0.00003 0.00041 0.00000 0.00041 2.04750 R7 2.04976 0.00003 -0.00081 0.00000 -0.00081 2.04895 R8 1.79250 0.00007 0.00056 0.00000 0.00056 1.79306 R9 2.59399 -0.00513 -0.00473 0.00000 -0.00473 2.58926 R10 2.42920 0.00056 -0.00088 0.00000 -0.00088 2.42832 R11 2.51221 -0.00046 -0.00081 0.00000 -0.00081 2.51139 R12 2.72303 -0.00070 -0.00147 0.00000 -0.00147 2.72156 R13 2.58738 -0.00046 -0.00170 0.00000 -0.00170 2.58568 R14 2.58562 -0.00034 -0.00025 0.00000 -0.00025 2.58538 R15 2.02407 -0.00007 -0.00017 0.00000 -0.00017 2.02390 R16 2.64811 -0.00559 -0.00548 0.00000 -0.00548 2.64262 R17 2.29971 -0.03042 -0.03343 0.00000 -0.03343 2.26629 R18 2.54564 -0.00046 0.00051 0.00000 0.00051 2.54615 R19 1.88189 0.00007 0.00017 0.00000 0.00017 1.88206 R20 2.64049 0.00008 0.00040 0.00000 0.00040 2.64090 R21 2.57099 0.00023 -0.00088 0.00000 -0.00088 2.57011 R22 2.62044 -0.00004 0.00201 0.00000 0.00201 2.62246 R23 2.62092 -0.00006 -0.00135 0.00000 -0.00135 2.61957 R24 2.60742 -0.00006 -0.00197 0.00000 -0.00197 2.60545 R25 2.61696 0.00001 0.00081 0.00000 0.00081 2.61777 R26 2.02871 -0.00000 0.00021 0.00000 0.00021 2.02892 R27 2.61633 -0.00001 0.00286 0.00000 0.00286 2.61918 R28 2.56921 -0.00008 -0.00061 0.00000 -0.00061 2.56860 R29 2.61582 0.00001 -0.00215 0.00000 -0.00215 2.61367 R30 2.03011 -0.00001 0.00012 0.00000 0.00012 2.03023 R31 2.02917 -0.00001 -0.00084 0.00000 -0.00084 2.02833 R32 2.68532 0.00006 -0.00368 0.00000 -0.00368 2.68163 R33 2.88137 0.00000 0.00108 0.00000 0.00108 2.88245 R34 2.04916 0.00000 0.00085 0.00000 0.00085 2.05002 R35 2.05027 -0.00000 -0.00111 0.00000 -0.00111 2.04915 R36 2.73916 -0.00002 0.00069 0.00000 0.00069 2.73985 R37 2.04777 -0.00000 0.00001 0.00000 0.00001 2.04778 R38 2.04917 0.00000 -0.00109 0.00000 -0.00109 2.04807 R39 1.89267 -0.00000 0.00013 0.00000 0.00013 1.89280 R40 1.89247 -0.00000 0.00007 0.00000 0.00007 1.89254 A1 1.88239 0.00008 0.00448 0.00000 0.00448 1.88687 A2 1.95611 -0.00005 -0.00162 0.00000 -0.00162 1.95449 A3 1.92357 0.00004 -0.00185 0.00000 -0.00185 1.92172 A4 1.91580 -0.00006 0.00212 0.00000 0.00212 1.91792 A5 1.94825 0.00003 -0.00484 0.00000 -0.00484 1.94342 A6 1.83864 -0.00005 0.00144 0.00000 0.00144 1.84009 A7 1.91103 -0.00005 0.00204 0.00000 0.00204 1.91308 A8 1.91884 -0.00003 -0.00192 0.00000 -0.00192 1.91693 A9 1.93804 0.00001 0.00088 0.00000 0.00088 1.93893 A10 1.90270 0.00004 -0.00197 0.00000 -0.00197 1.90073 A11 1.88980 0.00000 0.00042 0.00000 0.00042 1.89022 A12 1.90286 0.00002 0.00051 0.00000 0.00051 1.90337 A13 1.91197 0.00001 -0.00087 0.00000 -0.00087 1.91110 A14 2.10939 -0.00093 -0.00094 0.00000 -0.00094 2.10845 A15 2.03350 -0.00060 -0.00030 0.00000 -0.00030 2.03320 A16 2.11889 0.00036 0.00121 0.00000 0.00121 2.12009 A17 2.13079 0.00023 -0.00099 0.00000 -0.00098 2.12981 A18 2.10712 -0.00049 -0.00110 0.00000 -0.00110 2.10601 A19 2.13539 0.00034 0.00455 0.00000 0.00454 2.13994 A20 2.04045 0.00014 -0.00354 0.00000 -0.00354 2.03690 A21 2.07487 0.00079 0.00298 0.00000 0.00298 2.07785 A22 2.08419 -0.00045 -0.00145 0.00000 -0.00144 2.08275 A23 2.12011 -0.00031 0.00059 0.00000 0.00059 2.12070 A24 2.04323 0.00270 0.00261 0.00000 0.00261 2.04583 A25 2.14577 -0.00055 -0.00139 0.00000 -0.00139 2.14438 A26 2.09418 -0.00216 -0.00121 0.00000 -0.00121 2.09296 A27 2.15139 -0.00037 0.00045 0.00000 0.00045 2.15184 A28 2.09163 0.00016 -0.00044 0.00000 -0.00044 2.09119 A29 2.04011 0.00021 0.00000 0.00000 0.00001 2.04012 A30 2.06274 0.00010 -0.00360 0.00000 -0.00360 2.05914 A31 2.12206 -0.00014 -0.00237 0.00000 -0.00236 2.11970 A32 2.08509 0.00009 -0.00248 0.00000 -0.00248 2.08261 A33 2.07322 -0.00018 -0.00158 0.00000 -0.00157 2.07165 A34 2.08835 -0.00005 -0.00170 0.00000 -0.00169 2.08665 A35 2.11072 0.00001 0.00218 0.00000 0.00218 2.11290 A36 2.08407 0.00004 -0.00046 0.00000 -0.00046 2.08361 A37 2.11092 -0.00007 -0.00119 0.00000 -0.00118 2.10974 A38 2.06434 0.00005 0.00007 0.00000 0.00006 2.06440 A39 2.10787 0.00002 0.00098 0.00000 0.00098 2.10886 A40 2.08313 -0.00004 -0.00056 0.00000 -0.00056 2.08257 A41 2.07521 0.00002 0.00059 0.00000 0.00059 2.07580 A42 2.12479 0.00002 0.00001 0.00000 0.00001 2.12480 A43 2.09833 -0.00004 -0.00075 0.00000 -0.00075 2.09758 A44 2.05032 -0.00004 -0.00718 0.00000 -0.00718 2.04315 A45 2.13439 0.00007 0.00782 0.00000 0.00782 2.14221 A46 2.10399 0.00001 0.00038 0.00000 0.00038 2.10437 A47 2.08757 -0.00001 -0.00118 0.00000 -0.00118 2.08640 A48 2.09159 -0.00000 0.00075 0.00000 0.00075 2.09234 A49 2.08886 -0.00000 0.00039 0.00000 0.00039 2.08926 A50 2.08137 0.00001 0.00193 0.00000 0.00193 2.08329 A51 2.11287 -0.00001 -0.00234 0.00000 -0.00234 2.11053 A52 2.06348 0.00007 0.01643 0.00000 0.01643 2.07991 A53 1.92477 -0.00002 0.01483 0.00000 0.01483 1.93960 A54 1.91992 -0.00001 0.00164 0.00000 0.00164 1.92156 A55 1.87484 0.00001 -0.01186 0.00000 -0.01186 1.86298 A56 1.93824 -0.00001 -0.00124 0.00000 -0.00124 1.93700 A57 1.91916 0.00002 -0.00462 0.00000 -0.00462 1.91454 A58 1.88543 0.00001 0.00049 0.00000 0.00049 1.88592 A59 1.99511 0.00000 -0.00259 0.00000 -0.00259 1.99253 A60 1.89734 0.00001 0.00107 0.00000 0.00107 1.89840 A61 1.91203 -0.00001 0.00425 0.00000 0.00425 1.91628 A62 1.89851 0.00001 -0.00030 0.00000 -0.00030 1.89821 A63 1.89318 0.00000 -0.00275 0.00000 -0.00275 1.89042 A64 1.86318 -0.00002 0.00048 0.00000 0.00048 1.86366 A65 1.95296 0.00003 -0.00020 0.00000 -0.00020 1.95276 A66 1.95005 0.00003 -0.00002 0.00000 -0.00002 1.95003 A67 1.88108 0.00004 -0.00057 0.00000 -0.00057 1.88051 D1 1.04004 0.00010 0.00136 0.00000 0.00136 1.04140 D2 3.12999 0.00011 -0.00097 0.00000 -0.00097 3.12902 D3 -1.04588 0.00012 -0.00103 0.00000 -0.00103 -1.04691 D4 -3.13243 0.00005 0.00598 0.00000 0.00598 -3.12645 D5 -1.04248 0.00006 0.00365 0.00000 0.00365 -1.03884 D6 1.06483 0.00007 0.00359 0.00000 0.00359 1.06842 D7 -1.09077 -0.00001 0.00559 0.00000 0.00559 -1.08518 D8 0.99918 -0.00001 0.00326 0.00000 0.00326 1.00244 D9 3.10650 0.00001 0.00320 0.00000 0.00320 3.10969 D10 -2.92847 0.00008 0.03579 0.00000 0.03579 -2.89267 D11 1.21901 0.00012 0.03365 0.00000 0.03365 1.25266 D12 -0.81297 0.00020 0.03345 0.00000 0.03345 -0.77951 D13 -1.26347 -0.00047 -0.03973 0.00000 -0.03973 -1.30320 D14 1.78339 -0.00025 -0.01010 0.00000 -0.01010 1.77328 D15 0.82782 -0.00044 -0.03371 0.00000 -0.03371 0.79411 D16 -2.40851 -0.00022 -0.00409 0.00000 -0.00409 -2.41259 D17 2.92771 -0.00046 -0.03750 0.00000 -0.03750 2.89020 D18 -0.30862 -0.00024 -0.00788 0.00000 -0.00788 -0.31650 D19 0.04622 -0.00009 -0.02785 0.00000 -0.02785 0.01837 D20 -3.09966 -0.00011 -0.02020 0.00000 -0.02020 -3.11986 D21 -0.00483 0.00010 0.00171 0.00000 0.00171 -0.00312 D22 -3.13516 0.00001 0.00029 0.00000 0.00029 -3.13488 D23 0.00176 -0.00001 -0.01091 0.00000 -0.01091 -0.00915 D24 -3.11603 -0.00003 -0.00617 0.00000 -0.00617 -3.12221 D25 -3.14075 0.00005 -0.02333 0.00000 -0.02333 3.11910 D26 0.02463 0.00002 -0.01859 0.00000 -0.01859 0.00604 D27 -0.02064 0.00003 0.01863 0.00000 0.01863 -0.00201 D28 3.11000 0.00011 0.02001 0.00000 0.02001 3.13001 D29 3.12189 -0.00003 0.03112 0.00000 0.03112 -3.13018 D30 -0.03066 0.00006 0.03251 0.00000 0.03251 0.00185 D31 -3.13797 -0.00019 -0.09155 0.00000 -0.09155 3.05367 D32 0.00265 -0.00013 -0.10466 0.00000 -0.10466 -0.10201 D33 3.08592 0.00012 0.01458 0.00000 0.01458 3.10050 D34 0.04109 -0.00010 -0.01561 0.00000 -0.01561 0.02549 D35 -0.07821 0.00015 0.01021 0.00000 0.01021 -0.06800 D36 -3.12304 -0.00007 -0.01997 0.00000 -0.01997 3.14017 D37 -3.10922 -0.00021 0.00474 0.00000 0.00473 -3.10448 D38 0.03653 -0.00019 -0.00268 0.00000 -0.00268 0.03385 D39 -0.06490 0.00008 0.03524 0.00000 0.03524 -0.02965 D40 3.08085 0.00010 0.02783 0.00000 0.02783 3.10868 D41 -0.13740 0.00032 0.00171 0.00000 0.00170 -0.13569 D42 -3.10349 -0.00001 0.05028 0.00000 0.05028 -3.05321 D43 3.01476 0.00024 0.00036 0.00000 0.00036 3.01512 D44 0.04867 -0.00009 0.04893 0.00000 0.04893 0.09760 D45 -0.04004 0.00019 -0.05751 0.00000 -0.05751 -0.09755 D46 3.11173 0.00006 -0.06152 0.00000 -0.06152 3.05021 D47 -3.00394 -0.00014 -0.00819 0.00000 -0.00819 -3.01213 D48 0.14783 -0.00027 -0.01220 0.00000 -0.01220 0.13564 D49 0.00766 0.00023 0.09586 0.00000 0.09586 0.10353 D50 3.13858 0.00037 0.08600 0.00000 0.08600 -3.05861 D51 0.00996 -0.00026 -0.01746 0.00000 -0.01746 -0.00750 D52 -3.12069 -0.00040 -0.00734 0.00000 -0.00734 -3.12803 D53 3.14154 -0.00013 -0.01350 0.00000 -0.01350 3.12803 D54 0.01088 -0.00027 -0.00338 0.00000 -0.00338 0.00750 D55 3.13366 0.00041 0.00665 0.00000 0.00665 3.14031 D56 -0.02550 0.00003 0.00125 0.00000 0.00125 -0.02425 D57 0.00222 0.00028 0.00266 0.00000 0.00266 0.00488 D58 3.12624 -0.00010 -0.00274 0.00000 -0.00274 3.12350 D59 3.13878 -0.00006 0.01411 0.00000 0.01411 -3.13029 D60 0.00875 -0.00010 0.00878 0.00000 0.00878 0.01753 D61 -0.01346 0.00008 0.00423 0.00000 0.00423 -0.00923 D62 3.13969 0.00004 -0.00109 0.00000 -0.00109 3.13860 D63 0.00299 0.00011 -0.00440 0.00000 -0.00440 -0.00141 D64 -3.12868 -0.00003 -0.00048 0.00000 -0.00048 -3.12916 D65 3.13268 0.00015 0.00108 0.00000 0.00108 3.13376 D66 0.00101 0.00001 0.00500 0.00000 0.00500 0.00602 D67 -0.01250 -0.00010 -0.00284 0.00000 -0.00284 -0.01534 D68 3.11541 -0.00012 -0.00460 0.00000 -0.00460 3.11081 D69 -3.13566 0.00031 0.00304 0.00000 0.00304 -3.13261 D70 -0.00775 0.00029 0.00128 0.00000 0.00128 -0.00647 D71 1.84901 0.00091 0.13272 0.00000 0.13272 1.98173 D72 -1.31054 0.00052 0.12707 0.00000 0.12707 -1.18347 D73 0.00991 -0.00010 0.00372 0.00000 0.00372 0.01364 D74 -3.11774 -0.00008 0.00548 0.00000 0.00548 -3.11226 D75 3.14156 0.00004 -0.00022 0.00000 -0.00022 3.14134 D76 0.01391 0.00006 0.00153 0.00000 0.00153 0.01544 D77 2.03902 0.00023 -0.08966 0.00000 -0.08966 1.94935 D78 -0.10470 0.00026 -0.09934 0.00000 -0.09934 -0.20404 D79 -2.15281 0.00025 -0.09406 0.00000 -0.09406 -2.24686 D80 3.03999 0.00010 0.00450 0.00000 0.00451 3.04449 D81 0.91541 0.00008 0.00585 0.00000 0.00585 0.92126 D82 -1.11456 0.00010 0.00231 0.00000 0.00231 -1.11225 D83 -1.11024 0.00007 0.01607 0.00000 0.01607 -1.09417 D84 3.04837 0.00005 0.01742 0.00000 0.01742 3.06579 D85 1.01840 0.00007 0.01387 0.00000 0.01387 1.03227 D86 0.97562 0.00009 0.01292 0.00000 0.01292 0.98854 D87 -1.14896 0.00007 0.01427 0.00000 0.01427 -1.13469 D88 3.10426 0.00009 0.01072 0.00000 0.01072 3.11499 D89 1.03486 0.00005 0.00199 0.00000 0.00199 1.03685 D90 -1.07628 -0.00004 0.00288 0.00000 0.00288 -1.07340 D91 -3.12440 0.00007 0.00140 0.00000 0.00140 -3.12300 D92 1.04765 -0.00001 0.00228 0.00000 0.00228 1.04994 D93 -1.10408 0.00006 0.00033 0.00000 0.00033 -1.10375 D94 3.06797 -0.00003 0.00121 0.00000 0.00121 3.06919 Item Value Threshold Converged? Maximum Force 0.030418 0.000450 NO RMS Force 0.002235 0.000300 NO Maximum Displacement 0.543291 0.001800 NO RMS Displacement 0.120920 0.001200 NO Predicted change in Energy=-1.159750D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 7.037184 -5.541949 2.488827 2 6 0 6.884169 -5.992897 3.928313 3 8 0 6.850455 -6.650284 1.665641 4 7 0 5.556142 -2.208212 1.800188 5 6 0 3.856221 -3.896055 1.664282 6 6 0 4.763077 -4.828141 1.938140 7 7 0 6.073705 -4.489576 2.136608 8 6 0 6.499905 -3.158530 2.089307 9 1 0 8.007712 -5.102796 2.340111 10 1 0 7.620622 -6.755751 4.150622 11 1 0 7.036977 -5.152570 4.594985 12 1 0 5.898692 -6.409521 4.104035 13 1 0 7.153894 -6.448766 0.789500 14 6 0 4.329686 -2.537287 1.603301 15 8 0 7.649569 -2.890711 2.300938 16 7 0 3.419533 -1.587286 1.312601 17 1 0 4.522017 -5.870373 1.990017 18 8 0 2.546102 -4.218884 1.437213 19 1 0 3.702785 -0.634444 1.373936 20 6 0 2.060538 -1.891127 1.195005 21 6 0 1.646275 -3.213762 1.264687 22 6 0 0.314013 -3.544612 1.136026 23 6 0 1.118492 -0.892613 1.002360 24 6 0 -0.619443 -2.538903 0.945862 25 1 0 0.027628 -4.577855 1.192044 26 6 0 -0.224600 -1.214690 0.886593 27 8 0 1.573482 0.387616 0.963057 28 1 0 -1.659802 -2.791751 0.856681 29 1 0 -0.945800 -0.428907 0.766245 30 6 0 1.483014 1.116840 -0.250936 31 6 0 0.470790 2.252131 -0.136319 32 1 0 1.228277 0.450307 -1.068054 33 1 0 2.468986 1.524489 -0.444652 34 7 0 0.417490 3.119190 -1.297132 35 1 0 0.714245 2.849795 0.734201 36 1 0 -0.519760 1.845233 0.030576 37 1 0 0.178053 2.615171 -2.128932 38 1 0 1.293675 3.576483 -1.458874 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.516208 0.000000 3 O 1.393165 2.356476 0.000000 4 N 3.712346 4.540530 4.628752 0.000000 5 C 3.675237 4.323315 4.068318 2.399378 0.000000 6 C 2.446292 3.133126 2.784171 2.740805 1.328973 7 N 1.469640 2.475284 2.343887 2.363402 2.343628 8 C 2.475676 3.400476 3.534788 1.370176 2.777347 9 H 1.075592 2.139396 2.046673 3.831492 4.375825 10 H 2.138990 1.083389 2.603730 5.519667 5.341391 11 H 2.141848 1.083491 3.295298 4.321226 4.503893 12 H 2.158180 1.084260 2.628609 4.803754 4.054823 13 H 1.929676 3.183192 0.948845 4.642908 4.261012 14 C 4.140374 4.885929 4.824407 1.285010 1.440187 15 O 2.727523 3.585770 3.895712 2.258094 3.975617 16 N 5.487283 6.185067 6.126158 2.277804 2.375877 17 H 2.585100 3.058066 2.476914 3.810101 2.108866 18 O 4.798564 5.307686 4.948873 3.637980 1.368281 19 H 6.036954 6.734914 6.795826 2.468476 3.278102 20 C 6.306305 6.896586 6.768632 3.561747 2.732112 21 C 5.998406 6.500310 6.249315 4.072463 2.347139 22 C 7.142860 7.547047 7.256084 5.450412 3.598583 23 C 7.671821 8.235116 8.151449 4.696816 4.117520 24 C 8.367973 8.782328 8.556922 6.243163 4.731761 25 H 7.193400 7.516759 7.146344 6.045620 3.917395 26 C 8.603827 9.089440 8.955947 5.936221 4.944453 27 O 8.206080 8.815162 8.824517 4.827079 4.904330 28 H 9.266340 9.627133 9.379081 7.300724 5.683152 29 H 9.635275 10.112620 10.014791 6.819840 5.990576 30 C 9.093656 9.858345 9.633842 5.643887 5.867648 31 C 10.524097 11.208620 11.099558 7.036017 7.245930 32 H 9.072042 9.923088 9.460464 5.833092 5.767376 33 H 8.911133 9.753346 9.511967 5.338811 5.979492 34 N 11.539895 12.335046 12.066635 8.023737 8.355149 35 H 10.652682 11.245600 11.347782 7.082636 7.499570 36 H 10.849925 11.465025 11.365180 7.515220 7.401392 37 H 11.615076 12.480426 12.031973 8.223555 8.385312 38 H 11.476848 12.322680 12.051023 7.890045 8.494679 6 7 8 9 10 6 C 0.000000 7 N 1.368123 0.000000 8 C 2.413923 1.398416 0.000000 9 H 3.280957 2.039078 2.473167 0.000000 10 H 4.095891 3.403639 4.294768 2.481945 0.000000 11 H 3.512079 2.722328 3.247008 2.455455 1.763035 12 H 2.912300 2.754558 3.871632 3.044163 1.757011 13 H 3.108344 2.611500 3.597617 2.223743 3.407230 14 C 2.355410 2.671600 2.309111 4.544513 5.925752 15 O 3.495296 2.250938 1.199267 2.241232 4.284939 16 N 3.563643 4.018321 3.544118 5.870773 7.239927 17 H 1.071003 2.082264 3.357974 3.586337 3.879880 18 O 2.353104 3.606440 4.145134 5.605864 6.288803 19 H 4.362298 4.589660 3.834925 6.279496 7.780093 20 C 4.059805 4.872788 4.702560 6.855288 7.957058 21 C 3.574103 4.689359 4.923492 6.722565 7.521113 22 C 4.699468 5.921838 6.270810 7.941710 8.531456 23 C 5.444912 6.227263 5.939314 8.183922 9.304066 24 C 5.932685 7.072569 7.237163 9.107431 9.795457 25 H 4.800394 6.120052 6.686549 8.079317 8.435045 26 C 6.248175 7.208055 7.102394 9.219601 10.144198 27 O 6.190995 6.739156 6.173591 8.569727 9.887172 28 H 6.824207 8.020470 8.260430 10.049991 10.615537 29 H 7.301909 8.224377 8.039892 10.221922 11.174371 30 C 7.133980 7.629332 6.994621 9.379184 10.909704 31 C 8.535652 9.055908 8.401124 10.818173 12.273545 32 H 7.028089 7.625646 7.126198 9.402834 10.955544 33 H 7.162155 7.471672 6.678318 9.074872 10.780459 34 N 9.618273 10.083485 9.374087 11.766141 13.381988 35 H 8.763173 9.195484 8.450452 10.909506 12.314077 36 H 8.722447 9.382907 8.862940 11.239521 12.538642 37 H 9.641909 10.170102 9.544369 11.867726 13.514393 38 H 9.706398 10.041787 9.222517 11.612083 13.351096 11 12 13 14 15 11 H 0.000000 12 H 1.765404 0.000000 13 H 4.021878 3.544462 0.000000 14 C 4.808253 4.869255 4.892656 0.000000 15 O 3.279317 4.324205 3.897421 3.410751 0.000000 16 N 6.047412 6.098548 6.152485 1.347363 4.535298 17 H 3.691358 2.579727 2.950009 3.360952 4.330893 18 O 5.568775 4.811517 5.159811 2.456934 5.343729 19 H 6.473442 6.754774 6.786609 2.016539 4.639739 20 C 6.852869 6.603769 6.846808 2.394423 5.784420 21 C 6.626427 6.029745 6.405070 2.788005 6.100632 22 C 7.729694 6.943012 7.438962 4.166374 7.456204 23 C 8.129124 7.931393 8.206231 3.657575 6.952242 24 C 8.875141 8.212298 8.702658 4.992606 8.386689 25 H 7.812892 6.804711 7.378755 4.779200 7.884801 26 C 9.054809 8.650602 9.046941 4.796296 8.173857 27 O 8.586869 8.647211 8.826507 4.069598 7.032508 28 H 9.756144 8.986902 9.542510 6.041205 9.421255 29 H 10.034788 9.682751 10.091793 5.742533 9.071721 30 C 9.676515 9.752441 9.512086 4.989428 7.784531 31 C 10.969487 11.066479 11.010296 6.391861 9.160999 32 H 9.859170 9.778575 9.282276 5.067603 7.984078 33 H 9.531401 9.767393 9.329753 4.914707 7.339666 34 N 12.122568 12.247960 11.886083 7.464150 10.068167 35 H 10.905064 11.134146 11.310852 6.545793 9.138205 36 H 11.265316 11.221879 11.324811 6.722877 9.711932 37 H 12.352882 12.370152 11.804006 7.596937 10.284067 38 H 12.076054 12.323653 11.828058 7.481475 9.816219 16 17 18 19 20 16 N 0.000000 17 H 4.474281 0.000000 18 O 2.775557 2.633866 0.000000 19 H 0.995943 5.335321 3.766979 0.000000 20 C 1.397503 4.746084 2.390165 2.075631 0.000000 21 C 2.406692 3.981655 1.360045 3.300614 1.387744 22 C 3.675126 4.883212 2.351079 4.473193 2.405793 23 C 2.423554 6.110446 3.645716 2.623603 1.386216 24 C 4.165741 6.214786 3.617242 4.742559 2.768390 25 H 4.523611 4.744143 2.555715 5.393548 3.369160 26 C 3.687819 6.739680 4.123730 3.999817 2.403027 27 O 2.725862 6.993634 4.731876 2.397364 2.341728 28 H 5.240061 6.998374 4.479213 5.803349 3.842722 29 H 4.549338 7.810518 5.196874 4.692640 3.370459 30 C 3.675194 7.942201 5.696486 3.261071 3.387056 31 C 5.053274 9.322489 6.975454 4.589006 4.633175 32 H 3.823730 7.755741 5.460254 3.641866 3.361014 33 H 3.697922 8.051492 6.044311 3.080668 3.810740 34 N 6.162296 10.414640 8.115107 5.658404 5.832121 35 H 5.228845 9.597787 7.335949 4.634711 4.949867 36 H 5.379944 9.422818 6.939139 5.077725 4.687667 37 H 6.325503 10.384614 8.064078 5.937492 5.907540 38 H 6.234169 10.562202 8.409735 5.617875 6.125840 21 22 23 24 25 21 C 0.000000 22 C 1.378744 0.000000 23 C 2.394808 2.774555 0.000000 24 C 2.385490 1.385264 2.394552 0.000000 25 H 2.118028 1.073660 3.847983 2.153284 0.000000 26 C 2.763949 2.404341 1.386012 1.383095 3.386414 27 O 3.614720 4.132626 1.359245 3.657011 5.205574 28 H 3.357783 2.130911 3.368510 1.074351 2.479931 29 H 3.837019 3.381049 2.128867 2.142628 4.282831 30 C 4.591066 5.001936 2.396148 4.383732 6.052263 31 C 5.763729 5.936807 3.406688 5.031275 6.972062 32 H 4.363692 4.653303 2.470243 4.050346 5.641987 33 H 5.103893 5.730466 3.124109 5.289903 6.773301 34 N 6.941118 7.094873 4.676925 6.174161 8.098920 35 H 6.157663 6.419508 3.773717 5.555320 7.473356 36 H 5.639873 5.564857 3.335271 4.479769 6.550168 37 H 6.902810 6.972902 4.795202 6.054323 7.924086 38 H 7.324585 7.642201 5.105015 6.844028 8.667380 26 27 28 29 30 26 C 0.000000 27 O 2.409633 0.000000 28 H 2.132562 4.535837 0.000000 29 H 1.073345 2.655603 2.470022 0.000000 30 C 3.105793 1.419060 5.136262 3.053379 0.000000 31 C 3.680865 2.429192 5.564729 3.163750 1.525326 32 H 2.950206 2.061192 4.749373 2.977294 1.084822 33 H 4.065799 2.018923 6.113124 4.116162 1.084364 34 N 4.895248 3.729111 6.625200 4.324936 2.497854 35 H 4.174289 2.617821 6.121939 3.675140 2.136500 36 H 3.191084 2.715848 4.846005 2.427845 2.149629 37 H 4.891151 4.058278 6.444098 4.348736 2.734006 38 H 5.546324 4.014090 7.391835 5.099956 2.746781 31 32 33 34 35 31 C 0.000000 32 H 2.165291 0.000000 33 H 2.148794 1.755522 0.000000 34 N 1.449868 2.798712 2.734672 0.000000 35 H 1.083641 3.044650 2.495044 2.070495 0.000000 36 H 1.083793 2.491674 3.043241 2.064997 1.739827 37 H 2.046460 2.629651 3.045449 1.001627 2.922341 38 H 2.044553 3.151189 2.573068 1.001488 2.381888 36 37 38 36 H 0.000000 37 H 2.396502 0.000000 38 H 2.916202 1.617934 0.000000 Stoichiometry C14H16N4O4 Framework group C1[X(C14H16N4O4)] Deg. of freedom 108 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.912369 -0.353088 0.196925 2 6 0 5.510326 0.198631 -1.082504 3 8 0 5.299792 0.474903 1.248231 4 7 0 1.464652 -1.668397 -0.208927 5 6 0 1.393267 0.705003 0.135881 6 6 0 2.718207 0.727842 0.236772 7 7 0 3.445966 -0.425927 0.132148 8 6 0 2.831425 -1.657922 -0.112999 9 1 0 5.242511 -1.364770 0.353137 10 1 0 6.590250 0.221270 -0.998945 11 1 0 5.236123 -0.433340 -1.918792 12 1 0 5.162292 1.207807 -1.272390 13 1 0 5.129265 0.039363 2.073781 14 6 0 0.788759 -0.581233 -0.097152 15 8 0 3.499829 -2.646384 -0.233075 16 7 0 -0.555162 -0.615655 -0.187039 17 1 0 3.267159 1.627615 0.426793 18 8 0 0.647337 1.844920 0.263827 19 1 0 -0.983629 -1.473403 -0.456461 20 6 0 -1.316978 0.555886 -0.175203 21 6 0 -0.693669 1.775531 0.047928 22 6 0 -1.422061 2.945698 0.080920 23 6 0 -2.688130 0.519446 -0.375724 24 6 0 -2.791458 2.898351 -0.122713 25 1 0 -0.909121 3.872010 0.258641 26 6 0 -3.426268 1.692432 -0.358781 27 8 0 -3.246543 -0.697166 -0.611471 28 1 0 -3.360821 3.809325 -0.109183 29 1 0 -4.482778 1.652169 -0.543808 30 6 0 -4.135938 -1.247524 0.347598 31 6 0 -5.561745 -1.300992 -0.191694 32 1 0 -4.090287 -0.676767 1.269005 33 1 0 -3.786538 -2.252450 0.557095 34 7 0 -6.503417 -1.968720 0.685524 35 1 0 -5.554040 -1.811116 -1.147723 36 1 0 -5.922248 -0.295730 -0.376343 37 1 0 -6.560501 -1.522924 1.580657 38 1 0 -6.253865 -2.926718 0.836985 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6363032 0.1299528 0.1117474 Standard basis: 6-31G(d) (6D, 7F) There are 362 symmetry adapted cartesian basis functions of A symmetry. There are 362 symmetry adapted basis functions of A symmetry. 362 basis functions, 680 primitive gaussians, 362 cartesian basis functions 80 alpha electrons 80 beta electrons nuclear repulsion energy 1789.3959830958 Hartrees. NAtoms= 38 NActive= 38 NUniq= 38 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 362 RedAO= T EigKep= 2.93D-04 NBF= 362 NBsUse= 362 1.00D-06 EigRej= -1.00D+00 NBFU= 362 Lowest energy guess from the checkpoint file: "gau.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000070 -0.000004 -0.000015 Ang= -0.01 deg. B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999949 0.009831 0.000683 0.002220 Ang= 1.16 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1056.70437819 A.U. after 7 cycles NFock= 7 Conv=0.36D-08 -V/T= 2.0014 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000950863 -0.000561820 -0.000543759 2 6 0.000512388 0.000162046 0.000240393 3 8 -0.000443729 0.000429420 0.000495635 4 7 0.000999626 -0.000089946 0.000150881 5 6 0.000205681 -0.000014030 0.000449375 6 6 0.000989399 -0.000450871 -0.000057384 7 7 -0.000017629 0.000520615 -0.000064258 8 6 -0.001306630 0.000168311 0.000520518 9 1 0.000038801 0.000321822 -0.000214281 10 1 -0.000045787 0.000017750 -0.000227194 11 1 -0.000294082 -0.000069652 -0.000118878 12 1 -0.000380736 -0.000157286 -0.000062750 13 1 -0.000239496 -0.000128444 0.000309824 14 6 -0.000723162 0.000028996 -0.001265936 15 8 0.000943675 -0.000179272 0.000245374 16 7 -0.000197653 0.000185635 0.001272460 17 1 -0.000452899 0.000090877 -0.000089626 18 8 -0.000081182 -0.000361321 -0.000320921 19 1 -0.000064545 0.000100055 -0.000531960 20 6 0.000050797 -0.001037328 0.000082079 21 6 0.000194815 0.000839109 -0.000078422 22 6 -0.000671577 -0.000099148 -0.000028793 23 6 -0.000760784 0.000877955 -0.001601609 24 6 -0.000063405 -0.000805998 0.000745024 25 1 0.000046290 0.000093097 -0.000058515 26 6 0.000821198 0.000677005 -0.000254025 27 8 0.000155560 -0.000068796 0.001704955 28 1 0.000009744 0.000159465 -0.000111514 29 1 -0.000136043 -0.000055176 -0.000215640 30 6 -0.000121406 -0.000311386 -0.000795971 31 6 0.000023504 0.000084307 0.000167023 32 1 -0.000053245 -0.000122578 0.000222070 33 1 0.000121062 -0.000059494 -0.000350880 34 7 0.000341368 -0.000244083 -0.000028085 35 1 -0.000015705 0.000005156 0.000019992 36 1 -0.000180379 -0.000036721 0.000245485 37 1 -0.000126303 0.000008190 0.000085173 38 1 -0.000028392 0.000083538 0.000064141 ------------------------------------------------------------------- Cartesian Forces: Max 0.001704955 RMS 0.000481353 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002155109 RMS 0.000300566 Search for a local minimum. Step number 70 out of a maximum of 211 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 24 25 26 27 28 29 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 31 70 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -1 0 1 1 ITU= 1 1 0 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00000 0.00130 0.00226 0.00293 0.00321 Eigenvalues --- 0.00628 0.00717 0.00872 0.01132 0.01442 Eigenvalues --- 0.01449 0.01607 0.01846 0.01901 0.01956 Eigenvalues --- 0.02104 0.02163 0.02222 0.02330 0.02336 Eigenvalues --- 0.02400 0.02606 0.02697 0.03226 0.03822 Eigenvalues --- 0.04004 0.04588 0.04632 0.05310 0.05398 Eigenvalues --- 0.05577 0.05734 0.05955 0.07974 0.08006 Eigenvalues --- 0.08734 0.10674 0.11642 0.12593 0.13222 Eigenvalues --- 0.14831 0.15411 0.15705 0.15915 0.15932 Eigenvalues --- 0.15958 0.16013 0.16043 0.16275 0.16465 Eigenvalues --- 0.17507 0.18489 0.18907 0.21183 0.21891 Eigenvalues --- 0.22180 0.22944 0.23598 0.23905 0.24342 Eigenvalues --- 0.24660 0.24974 0.25099 0.25636 0.26215 Eigenvalues --- 0.27081 0.27762 0.29071 0.31434 0.31804 Eigenvalues --- 0.33503 0.33629 0.33673 0.33816 0.33901 Eigenvalues --- 0.33973 0.33995 0.35258 0.36124 0.36250 Eigenvalues --- 0.36659 0.37930 0.38444 0.38718 0.38937 Eigenvalues --- 0.39036 0.39313 0.40200 0.41276 0.42081 Eigenvalues --- 0.42552 0.42806 0.43086 0.44041 0.44926 Eigenvalues --- 0.45326 0.47687 0.49898 0.52226 0.54583 Eigenvalues --- 0.55570 0.56884 0.57562 0.57983 0.67560 Eigenvalues --- 0.75980 0.98839 1.66398 RFO step: Lambda=-3.70539801D-04 EMin= 4.69644974D-08 Quartic linear search produced a step of -0.00401. Iteration 1 RMS(Cart)= 0.20909640 RMS(Int)= 0.02777468 Iteration 2 RMS(Cart)= 0.14841855 RMS(Int)= 0.01067810 Iteration 3 RMS(Cart)= 0.01839097 RMS(Int)= 0.00094916 Iteration 4 RMS(Cart)= 0.00023202 RMS(Int)= 0.00094461 Iteration 5 RMS(Cart)= 0.00000004 RMS(Int)= 0.00094461 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86522 -0.00012 -0.00000 -0.00151 -0.00151 2.86370 R2 2.63270 -0.00062 0.00000 0.00121 0.00121 2.63391 R3 2.77722 0.00003 -0.00000 -0.00324 -0.00324 2.77397 R4 2.03257 0.00020 -0.00000 -0.00057 -0.00057 2.03200 R5 2.04731 -0.00009 0.00000 -0.00091 -0.00091 2.04640 R6 2.04750 -0.00017 0.00000 0.00040 0.00040 2.04790 R7 2.04895 0.00040 -0.00000 -0.00134 -0.00134 2.04762 R8 1.79306 -0.00039 0.00000 -0.00145 -0.00145 1.79161 R9 2.58926 -0.00009 -0.00000 0.00165 0.00181 2.59107 R10 2.42832 0.00100 -0.00000 -0.00380 -0.00388 2.42443 R11 2.51139 0.00024 -0.00000 -0.00118 -0.00134 2.51005 R12 2.72156 0.00013 -0.00000 0.00145 0.00110 2.72266 R13 2.58568 0.00057 -0.00000 -0.00287 -0.00360 2.58208 R14 2.58538 -0.00010 -0.00000 0.00029 0.00037 2.58575 R15 2.02390 0.00001 -0.00000 -0.00018 -0.00018 2.02372 R16 2.64262 -0.00028 -0.00000 0.00326 0.00351 2.64613 R17 2.26629 0.00091 -0.00000 -0.00137 -0.00137 2.26491 R18 2.54615 0.00005 0.00000 0.00495 0.00562 2.55177 R19 1.88206 0.00004 0.00000 0.00145 0.00145 1.88351 R20 2.64090 0.00003 0.00000 0.00634 0.00705 2.64795 R21 2.57011 0.00048 -0.00000 0.00218 0.00155 2.57166 R22 2.62246 -0.00053 0.00000 -0.00012 -0.00037 2.62209 R23 2.61957 0.00028 -0.00000 -0.00252 -0.00262 2.61694 R24 2.60545 0.00052 -0.00000 -0.00367 -0.00388 2.60156 R25 2.61777 -0.00012 0.00000 0.00103 0.00114 2.61891 R26 2.02892 -0.00010 0.00000 -0.00005 -0.00005 2.02887 R27 2.61918 -0.00053 0.00000 0.00342 0.00363 2.62282 R28 2.56860 -0.00062 -0.00000 -0.01126 -0.01126 2.55734 R29 2.61367 0.00064 -0.00000 -0.00499 -0.00467 2.60900 R30 2.03023 -0.00004 0.00000 0.00060 0.00060 2.03083 R31 2.02833 0.00008 -0.00000 0.00144 0.00144 2.02977 R32 2.68163 0.00002 -0.00000 -0.00508 -0.00508 2.67656 R33 2.88245 -0.00004 0.00000 -0.00310 -0.00310 2.87934 R34 2.05002 -0.00008 0.00000 -0.00087 -0.00087 2.04915 R35 2.04915 0.00015 -0.00000 0.00077 0.00077 2.04992 R36 2.73985 -0.00020 0.00000 -0.00084 -0.00084 2.73902 R37 2.04778 0.00002 0.00000 -0.00045 -0.00045 2.04734 R38 2.04807 0.00022 -0.00000 0.00042 0.00042 2.04849 R39 1.89280 -0.00004 0.00000 -0.00032 -0.00032 1.89248 R40 1.89254 0.00000 0.00000 -0.00059 -0.00059 1.89195 A1 1.88687 -0.00050 0.00000 -0.00278 -0.00279 1.88408 A2 1.95449 0.00013 -0.00000 0.00463 0.00463 1.95912 A3 1.92172 0.00023 -0.00000 -0.00357 -0.00357 1.91815 A4 1.91792 -0.00006 0.00000 0.00383 0.00383 1.92174 A5 1.94342 0.00040 -0.00000 -0.00071 -0.00072 1.94270 A6 1.84009 -0.00017 0.00000 -0.00126 -0.00126 1.83883 A7 1.91308 -0.00023 0.00000 -0.00937 -0.00936 1.90372 A8 1.91693 0.00009 -0.00000 0.00132 0.00130 1.91823 A9 1.93893 -0.00019 0.00000 0.01142 0.01141 1.95034 A10 1.90073 0.00020 -0.00000 0.00101 0.00100 1.90174 A11 1.89022 0.00014 0.00000 -0.00265 -0.00262 1.88760 A12 1.90337 -0.00000 0.00000 -0.00191 -0.00194 1.90143 A13 1.91110 0.00015 -0.00000 -0.00057 -0.00057 1.91053 A14 2.10845 -0.00006 -0.00000 0.00038 -0.00052 2.10793 A15 2.03320 0.00001 -0.00000 -0.00122 -0.00070 2.03250 A16 2.12009 0.00007 0.00000 0.00455 0.00670 2.12680 A17 2.12981 -0.00008 -0.00000 -0.00343 -0.00613 2.12368 A18 2.10601 0.00001 -0.00000 0.00097 0.00019 2.10621 A19 2.13994 -0.00048 0.00000 -0.00154 -0.00117 2.13876 A20 2.03690 0.00047 -0.00000 0.00030 0.00066 2.03757 A21 2.07785 -0.00019 0.00000 0.00425 0.00415 2.08199 A22 2.08275 -0.00002 -0.00000 -0.00198 -0.00209 2.08065 A23 2.12070 0.00020 0.00000 0.00027 -0.00036 2.12033 A24 2.04583 0.00008 0.00000 -0.00097 -0.00125 2.04459 A25 2.14438 0.00041 -0.00000 -0.00096 -0.00084 2.14354 A26 2.09296 -0.00049 -0.00000 0.00190 0.00202 2.09498 A27 2.15184 -0.00025 0.00000 0.00206 0.00197 2.15381 A28 2.09119 0.00033 0.00000 0.00050 0.00187 2.09306 A29 2.04012 -0.00008 -0.00000 -0.00261 -0.00392 2.03620 A30 2.05914 0.00018 -0.00000 -0.01448 -0.02005 2.03909 A31 2.11970 0.00004 -0.00000 -0.01028 -0.01688 2.10282 A32 2.08261 -0.00017 -0.00000 -0.01415 -0.01966 2.06295 A33 2.07165 -0.00005 -0.00000 -0.00300 -0.00888 2.06278 A34 2.08665 0.00033 -0.00000 0.00071 -0.00056 2.08609 A35 2.11290 -0.00056 0.00000 0.00212 0.00333 2.11623 A36 2.08361 0.00023 -0.00000 -0.00288 -0.00286 2.08075 A37 2.10974 -0.00016 -0.00000 -0.00760 -0.01017 2.09957 A38 2.06440 0.00025 0.00000 0.00157 0.00352 2.06792 A39 2.10886 -0.00008 0.00000 0.00588 0.00647 2.11532 A40 2.08257 -0.00012 -0.00000 -0.00508 -0.00558 2.07699 A41 2.07580 0.00005 0.00000 0.00468 0.00492 2.08072 A42 2.12480 0.00007 0.00000 0.00039 0.00064 2.12544 A43 2.09758 0.00001 -0.00000 -0.00076 -0.00111 2.09648 A44 2.04315 -0.00058 -0.00000 -0.00739 -0.00733 2.03582 A45 2.14221 0.00057 0.00000 0.00768 0.00773 2.14994 A46 2.10437 0.00005 0.00000 0.00252 0.00256 2.10692 A47 2.08640 0.00014 -0.00000 -0.00140 -0.00143 2.08497 A48 2.09234 -0.00019 0.00000 -0.00112 -0.00114 2.09120 A49 2.08926 -0.00009 0.00000 0.00021 0.00036 2.08962 A50 2.08329 0.00019 0.00000 0.00157 0.00149 2.08478 A51 2.11053 -0.00010 -0.00000 -0.00183 -0.00191 2.10862 A52 2.07991 -0.00216 0.00000 0.03517 0.03517 2.11508 A53 1.93960 -0.00091 0.00000 -0.02379 -0.02387 1.91573 A54 1.92156 0.00001 0.00000 0.00333 0.00302 1.92458 A55 1.86298 0.00052 -0.00000 0.01165 0.01179 1.87477 A56 1.93700 0.00049 -0.00000 -0.00933 -0.00947 1.92753 A57 1.91454 0.00007 -0.00000 0.02062 0.02074 1.93528 A58 1.88592 -0.00016 0.00000 -0.00083 -0.00081 1.88511 A59 1.99253 -0.00023 -0.00000 0.00456 0.00456 1.99709 A60 1.89840 0.00004 0.00000 0.00176 0.00175 1.90015 A61 1.91628 0.00009 0.00000 -0.01229 -0.01230 1.90398 A62 1.89821 0.00007 -0.00000 -0.00241 -0.00241 1.89580 A63 1.89042 0.00014 -0.00000 0.00919 0.00921 1.89964 A64 1.86366 -0.00010 0.00000 -0.00111 -0.00113 1.86253 A65 1.95276 -0.00004 -0.00000 0.00289 0.00289 1.95565 A66 1.95003 0.00004 -0.00000 0.00017 0.00017 1.95020 A67 1.88051 0.00008 -0.00000 -0.00060 -0.00060 1.87991 D1 1.04140 0.00018 0.00000 -0.02753 -0.02753 1.01387 D2 3.12902 0.00034 -0.00000 -0.03125 -0.03126 3.09777 D3 -1.04691 0.00027 -0.00000 -0.02536 -0.02534 -1.07225 D4 -3.12645 -0.00015 0.00000 -0.02171 -0.02172 3.13501 D5 -1.03884 0.00001 0.00000 -0.02544 -0.02544 -1.06428 D6 1.06842 -0.00006 0.00000 -0.01954 -0.01953 1.04889 D7 -1.08518 -0.00014 0.00000 -0.02271 -0.02272 -1.10790 D8 1.00244 0.00002 0.00000 -0.02643 -0.02644 0.97600 D9 3.10969 -0.00005 0.00000 -0.02054 -0.02053 3.08917 D10 -2.89267 -0.00019 0.00000 -0.00103 -0.00103 -2.89370 D11 1.25266 0.00001 0.00000 -0.00732 -0.00732 1.24534 D12 -0.77951 0.00002 0.00000 -0.00770 -0.00770 -0.78721 D13 -1.30320 0.00002 -0.00000 0.11228 0.11228 -1.19092 D14 1.77328 0.00004 -0.00000 0.15594 0.15592 1.92920 D15 0.79411 -0.00056 -0.00000 0.11440 0.11441 0.90852 D16 -2.41259 -0.00054 -0.00000 0.15805 0.15805 -2.25454 D17 2.89020 -0.00022 -0.00000 0.11485 0.11485 3.00506 D18 -0.31650 -0.00020 -0.00000 0.15850 0.15849 -0.15801 D19 0.01837 0.00015 -0.00000 -0.05694 -0.05691 -0.03855 D20 -3.11986 -0.00001 -0.00000 -0.04731 -0.04731 3.11602 D21 -0.00312 0.00002 0.00000 0.00806 0.00812 0.00499 D22 -3.13488 -0.00025 0.00000 0.01472 0.01490 -3.11998 D23 -0.00915 0.00012 -0.00000 -0.01379 -0.01373 -0.02288 D24 -3.12221 0.00009 -0.00000 -0.00227 -0.00227 -3.12447 D25 3.11910 0.00008 -0.00000 -0.02235 -0.02215 3.09695 D26 0.00604 0.00004 -0.00000 -0.01083 -0.01069 -0.00465 D27 -0.00201 -0.00016 0.00000 0.02905 0.02901 0.02700 D28 3.13001 0.00011 0.00000 0.02259 0.02246 -3.13071 D29 -3.13018 -0.00012 0.00000 0.03760 0.03730 -3.09287 D30 0.00185 0.00015 0.00000 0.03113 0.03075 0.03260 D31 3.05367 -0.00009 -0.00000 -0.16304 -0.16321 2.89046 D32 -0.10201 -0.00013 -0.00000 -0.17205 -0.17202 -0.27403 D33 3.10050 0.00006 0.00000 0.00829 0.00834 3.10884 D34 0.02549 0.00005 -0.00000 -0.03626 -0.03627 -0.01078 D35 -0.06800 0.00008 0.00000 -0.00260 -0.00251 -0.07051 D36 3.14017 0.00007 -0.00000 -0.04716 -0.04711 3.09306 D37 -3.10448 -0.00020 0.00000 0.02700 0.02705 -3.07744 D38 0.03385 -0.00004 -0.00000 0.01766 0.01771 0.05156 D39 -0.02965 -0.00019 0.00000 0.07191 0.07185 0.04219 D40 3.10868 -0.00003 0.00000 0.06257 0.06251 -3.11199 D41 -0.13569 0.00034 0.00000 -0.07595 -0.07554 -0.21123 D42 -3.05321 0.00012 0.00000 0.12355 0.12255 -2.93066 D43 3.01512 0.00009 0.00000 -0.06974 -0.06924 2.94588 D44 0.09760 -0.00014 0.00000 0.12977 0.12885 0.22645 D45 -0.09755 0.00010 -0.00000 -0.15039 -0.14961 -0.24716 D46 3.05021 0.00003 -0.00000 -0.14076 -0.13991 2.91031 D47 -3.01213 -0.00017 -0.00000 0.05177 0.05116 -2.96096 D48 0.13564 -0.00025 -0.00000 0.06140 0.06087 0.19650 D49 0.10353 0.00010 0.00000 0.15221 0.15198 0.25551 D50 -3.05861 0.00018 0.00000 0.14360 0.14359 -2.91502 D51 -0.00750 -0.00009 -0.00000 0.00379 0.00408 -0.00342 D52 -3.12803 -0.00017 -0.00000 0.01268 0.01275 -3.11528 D53 3.12803 -0.00002 -0.00000 -0.00565 -0.00541 3.12262 D54 0.00750 -0.00011 -0.00000 0.00323 0.00326 0.01076 D55 3.14031 0.00014 0.00000 -0.00559 -0.00568 3.13463 D56 -0.02425 -0.00007 0.00000 -0.02803 -0.02800 -0.05225 D57 0.00488 0.00006 0.00000 0.00400 0.00399 0.00887 D58 3.12350 -0.00014 -0.00000 -0.01844 -0.01833 3.10517 D59 -3.13029 -0.00006 0.00000 0.00273 0.00264 -3.12765 D60 0.01753 -0.00006 0.00000 0.00501 0.00494 0.02247 D61 -0.00923 0.00002 0.00000 -0.00603 -0.00604 -0.01527 D62 3.13860 0.00002 -0.00000 -0.00375 -0.00374 3.13486 D63 -0.00141 0.00012 -0.00000 0.00162 0.00159 0.00017 D64 -3.12916 -0.00005 -0.00000 0.00264 0.00264 -3.12652 D65 3.13376 0.00012 0.00000 -0.00071 -0.00076 3.13301 D66 0.00602 -0.00006 0.00000 0.00031 0.00030 0.00631 D67 -0.01534 0.00007 -0.00000 -0.00830 -0.00830 -0.02364 D68 3.11081 0.00003 -0.00000 -0.01217 -0.01219 3.09862 D69 -3.13261 0.00031 0.00000 0.01567 0.01575 -3.11687 D70 -0.00647 0.00026 0.00000 0.01180 0.01186 0.00539 D71 1.98173 0.00077 0.00000 0.37241 0.37242 2.35415 D72 -1.18347 0.00055 0.00000 0.34922 0.34922 -0.83425 D73 0.01364 -0.00016 0.00000 0.00549 0.00551 0.01915 D74 -3.11226 -0.00012 0.00000 0.00939 0.00943 -3.10284 D75 3.14134 0.00001 -0.00000 0.00446 0.00445 -3.13739 D76 0.01544 0.00005 0.00000 0.00836 0.00836 0.02380 D77 1.94935 0.00047 -0.00000 0.12785 0.12788 2.07723 D78 -0.20404 0.00047 -0.00000 0.15390 0.15391 -0.05013 D79 -2.24686 0.00036 -0.00000 0.14656 0.14652 -2.10034 D80 3.04449 0.00012 0.00000 0.00743 0.00732 3.05181 D81 0.92126 0.00016 0.00000 0.00615 0.00604 0.92730 D82 -1.11225 0.00021 0.00000 0.01336 0.01323 -1.09902 D83 -1.09417 -0.00016 0.00000 -0.01171 -0.01161 -1.10578 D84 3.06579 -0.00011 0.00000 -0.01299 -0.01289 3.05289 D85 1.03227 -0.00007 0.00000 -0.00578 -0.00570 1.02657 D86 0.98854 -0.00001 0.00000 -0.00536 -0.00532 0.98322 D87 -1.13469 0.00003 0.00000 -0.00663 -0.00660 -1.14129 D88 3.11499 0.00008 0.00000 0.00057 0.00059 3.11557 D89 1.03685 0.00010 0.00000 -0.02109 -0.02108 1.01577 D90 -1.07340 -0.00000 0.00000 -0.02248 -0.02247 -1.09586 D91 -3.12300 0.00004 0.00000 -0.01752 -0.01752 -3.14052 D92 1.04994 -0.00006 0.00000 -0.01891 -0.01891 1.03103 D93 -1.10375 0.00004 0.00000 -0.01519 -0.01520 -1.11895 D94 3.06919 -0.00007 0.00000 -0.01657 -0.01658 3.05260 Item Value Threshold Converged? Maximum Force 0.002155 0.000450 NO RMS Force 0.000301 0.000300 NO Maximum Displacement 1.376091 0.001800 NO RMS Displacement 0.340375 0.001200 NO Predicted change in Energy=-2.986865D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 7.026023 -5.537468 2.728794 2 6 0 6.699202 -5.906822 4.161700 3 8 0 6.969483 -6.699994 1.961960 4 7 0 5.657744 -2.311518 1.507552 5 6 0 3.928249 -3.974603 1.516642 6 6 0 4.795994 -4.872881 1.968746 7 7 0 6.102594 -4.531820 2.189579 8 6 0 6.573245 -3.237371 1.937281 9 1 0 8.000089 -5.084565 2.680593 10 1 0 7.404710 -6.653471 4.504432 11 1 0 6.777453 -5.031251 4.795470 12 1 0 5.701097 -6.318693 4.252452 13 1 0 7.377242 -6.543548 1.120469 14 6 0 4.434311 -2.641938 1.307535 15 8 0 7.729726 -2.975046 2.111165 16 7 0 3.552627 -1.722132 0.860321 17 1 0 4.528537 -5.894979 2.143748 18 8 0 2.630862 -4.301250 1.239020 19 1 0 3.847708 -0.770269 0.877934 20 6 0 2.177198 -1.989345 0.876130 21 6 0 1.735587 -3.290430 1.069658 22 6 0 0.393437 -3.596737 1.060793 23 6 0 1.247256 -0.981453 0.683489 24 6 0 -0.527051 -2.578003 0.872368 25 1 0 0.087387 -4.615292 1.207641 26 6 0 -0.109446 -1.273985 0.695555 27 8 0 1.733064 0.273834 0.543405 28 1 0 -1.577089 -2.806704 0.878079 29 1 0 -0.822270 -0.478173 0.584777 30 6 0 1.251521 1.137713 -0.470471 31 6 0 0.630650 2.377571 0.161100 32 1 0 0.524235 0.622951 -1.088464 33 1 0 2.095505 1.404563 -1.097532 34 7 0 0.209050 3.387227 -0.789522 35 1 0 1.347965 2.820905 0.841306 36 1 0 -0.223701 2.080988 0.758772 37 1 0 -0.458580 3.030717 -1.445331 38 1 0 0.982387 3.752272 -1.310147 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515407 0.000000 3 O 1.393807 2.353939 0.000000 4 N 3.710845 4.588611 4.602811 0.000000 5 C 3.675332 4.290453 4.107939 2.399394 0.000000 6 C 2.447934 3.082254 2.839444 2.741513 1.328263 7 N 1.467924 2.477062 2.346120 2.364909 2.343312 8 C 2.474257 3.477050 3.485308 1.371135 2.777850 9 H 1.075289 2.135905 2.046507 3.814760 4.377976 10 H 2.131141 1.082909 2.579875 5.557494 5.309332 11 H 2.142241 1.083703 3.293988 4.411474 4.470479 12 H 2.165012 1.083552 2.645854 4.857346 4.015271 13 H 1.929316 3.180290 0.948077 4.584385 4.318794 14 C 4.137758 4.892388 4.829408 1.282954 1.440771 15 O 2.728125 3.723169 3.804664 2.257815 3.975400 16 N 5.487482 6.189643 6.137395 2.279869 2.376021 17 H 2.589890 2.963791 2.576686 3.810650 2.107475 18 O 4.802614 5.260353 5.010014 3.632239 1.366377 19 H 6.021092 6.730403 6.788389 2.459288 3.268363 20 C 6.287499 6.825696 6.806999 3.551998 2.723543 21 C 5.982526 6.406536 6.309912 4.066120 2.340011 22 C 7.109139 7.396945 7.327120 5.437308 3.584059 23 C 7.637715 8.129018 8.190242 4.679803 4.103756 24 C 8.321880 8.609268 8.624155 6.223035 4.713309 25 H 7.163029 7.355992 7.230368 6.035412 3.906173 26 C 8.557235 8.935045 9.008695 5.915767 4.926510 27 O 8.158589 8.715223 8.835534 4.797576 4.880087 28 H 9.213889 9.428144 9.453909 7.279028 5.663965 29 H 9.580656 9.941687 10.065738 6.797297 5.971668 30 C 9.388195 10.037914 10.002072 5.935029 6.103218 31 C 10.494841 11.021039 11.217222 7.005152 7.284351 32 H 9.736296 10.408284 10.221146 6.457811 6.285809 33 H 9.335018 10.114836 9.939818 5.769338 6.255261 34 N 11.768595 12.369965 12.450948 8.212217 8.564308 35 H 10.279365 10.762620 11.113273 6.734972 7.300197 36 H 10.699549 11.104577 11.414692 7.378765 7.381277 37 H 12.118431 12.749598 12.707182 8.641088 8.780208 38 H 11.795671 12.486841 12.482062 8.158918 8.739190 6 7 8 9 10 6 C 0.000000 7 N 1.368318 0.000000 8 C 2.415472 1.400273 0.000000 9 H 3.289037 2.036445 2.449597 0.000000 10 H 4.050384 3.399332 4.353314 2.478373 0.000000 11 H 3.455667 2.737798 3.380674 2.443437 1.763449 12 H 2.850421 2.758543 3.951608 3.046173 1.754385 13 H 3.189599 2.610511 3.499200 2.224984 3.385859 14 C 2.354808 2.670735 2.307847 4.535029 5.927548 15 O 3.496977 2.253276 1.198541 2.201685 4.400475 16 N 3.563957 4.020399 3.546819 5.865089 7.241285 17 H 1.070908 2.082777 3.359515 3.605086 3.797435 18 O 2.355219 3.606890 4.142679 5.614295 6.243836 19 H 4.349775 4.577575 3.825880 6.253399 7.772762 20 C 4.045576 4.857785 4.691358 6.836851 7.889585 21 C 3.560702 4.676112 4.915131 6.712526 7.432811 22 C 4.672839 5.894321 6.251992 7.918241 8.388100 23 C 5.421128 6.200623 5.918388 8.150135 9.202480 24 C 5.899434 7.035954 7.209924 9.069986 9.628820 25 H 4.776674 6.095399 6.670637 8.062298 8.280473 26 C 6.215819 7.171823 7.074965 9.177443 9.995447 27 O 6.156445 6.700522 6.139935 8.517959 9.790039 28 H 6.787844 7.979574 8.230147 10.007999 10.422129 29 H 7.265928 8.182982 8.008500 10.170806 11.008233 30 C 7.391908 7.921640 7.297902 9.705108 11.104682 31 C 8.554924 9.044146 8.366410 10.786100 12.095956 32 H 7.602540 8.272565 7.787665 10.132617 11.470299 33 H 7.490060 7.880514 7.127958 9.552336 11.158028 34 N 9.842635 10.311169 9.582469 12.021366 13.439460 35 H 8.506137 8.859284 8.075111 10.494293 11.826516 36 H 8.661274 9.262746 8.710470 11.075616 12.186608 37 H 10.086294 10.651457 10.008873 12.426992 13.820800 38 H 9.984388 10.348469 9.521481 11.969288 13.540128 11 12 13 14 15 11 H 0.000000 12 H 1.763779 0.000000 13 H 4.019007 3.559401 0.000000 14 C 4.833718 4.878095 4.890643 0.000000 15 O 3.512876 4.458747 3.720206 3.408305 0.000000 16 N 6.069199 6.103347 6.159660 1.350338 4.536801 17 H 3.582636 2.449706 3.095619 3.360121 4.332977 18 O 5.511394 4.751547 5.250721 2.451620 5.340213 19 H 6.487408 6.753327 6.771055 2.007936 4.631626 20 C 6.765854 6.523854 6.916714 2.388839 5.772997 21 C 6.506347 5.918262 6.512574 2.785720 6.092118 22 C 7.534010 6.765130 7.580289 4.159470 7.437132 23 C 7.993268 7.814111 8.288822 3.647460 6.930735 24 C 8.646673 8.012963 8.846748 4.980821 8.358627 25 H 7.602798 6.609553 7.541071 4.774920 7.868425 26 C 8.851877 8.477205 9.165115 4.784511 8.145562 27 O 8.465805 8.541881 8.869411 4.047513 6.998075 28 H 9.491730 8.757423 9.705812 6.028973 9.389656 29 H 9.808988 9.493041 10.213115 5.730262 9.038853 30 C 9.814386 9.884469 9.952754 5.251402 8.096096 31 C 10.684157 10.866167 11.226008 6.401376 9.102205 32 H 10.280731 10.174070 10.158828 5.629299 8.666159 33 H 9.902920 10.063364 9.797384 5.256285 7.824395 34 N 12.050180 12.238830 12.395617 7.655149 10.269034 35 H 10.333011 10.682599 11.141055 6.291706 8.713924 36 H 10.765456 10.856504 11.501642 6.656144 9.521000 37 H 12.502124 12.562556 12.635267 7.981082 10.759470 38 H 12.166004 12.435155 12.361472 7.723598 10.123674 16 17 18 19 20 16 N 0.000000 17 H 4.473505 0.000000 18 O 2.764944 2.638120 0.000000 19 H 0.996708 5.322450 3.752190 0.000000 20 C 1.401234 4.731769 2.383780 2.068032 0.000000 21 C 2.409359 3.967104 1.360866 3.293786 1.387550 22 C 3.678969 4.853222 2.352482 4.467030 2.408239 23 C 2.427881 6.086206 3.639235 2.616249 1.384827 24 C 4.168505 6.178812 3.616135 4.733546 2.767579 25 H 4.527570 4.715688 2.562981 5.388221 3.372359 26 C 3.693069 6.705351 4.119341 3.993253 2.402725 27 O 2.719398 6.959169 4.713949 2.381970 2.330223 28 H 5.243147 6.958307 4.480044 5.794437 3.842232 29 H 4.556652 7.771957 5.193079 4.688279 3.371251 30 C 3.904460 8.187292 5.865770 3.492675 3.528272 31 C 5.082757 9.357324 7.054744 4.557654 4.687540 32 H 4.297480 8.304520 5.839761 4.105272 3.662786 33 H 3.966436 8.349183 6.188892 3.420903 3.926910 34 N 6.325111 10.649948 8.312210 5.771049 5.962845 35 H 5.049760 9.369047 7.247696 4.375682 4.881326 36 H 5.360474 9.387118 7.008005 4.971945 4.727124 37 H 6.632901 10.836091 8.396912 6.195899 6.126787 38 H 6.425431 10.843157 8.606680 5.783697 6.258877 21 22 23 24 25 21 C 0.000000 22 C 1.376688 0.000000 23 C 2.391436 2.776883 0.000000 24 C 2.380338 1.385865 2.394329 0.000000 25 H 2.119166 1.073631 3.850301 2.154180 0.000000 26 C 2.758650 2.404468 1.387935 1.380622 3.386046 27 O 3.602906 4.128392 1.353285 3.653671 5.201252 28 H 3.353285 2.130847 3.368431 1.074670 2.479936 29 H 3.832301 3.380825 2.132129 2.139894 4.281494 30 C 4.713255 5.049367 2.412988 4.332792 6.104780 31 C 5.845733 6.046328 3.454871 5.138471 7.091581 32 H 4.630272 4.737318 2.497337 3.898226 5.736037 33 H 5.183552 5.706874 3.095906 5.159374 6.751668 34 N 7.097744 7.227269 4.725780 6.235999 8.248865 35 H 6.127872 6.491951 3.806964 5.715318 7.551178 36 H 5.726045 5.719147 3.398225 4.670238 6.718514 37 H 7.148177 7.136507 4.851727 6.069114 8.111583 38 H 7.471977 7.744428 5.143238 6.863975 8.783872 26 27 28 29 30 26 C 0.000000 27 O 2.411170 0.000000 28 H 2.129910 4.534185 0.000000 29 H 1.074107 2.664011 2.465326 0.000000 30 C 3.004687 1.416374 5.037663 2.832887 0.000000 31 C 3.763941 2.405656 5.680218 3.231989 1.523683 32 H 2.680046 2.060618 4.477207 2.413563 1.084362 33 H 3.905329 2.025484 5.926699 3.858532 1.084769 34 N 4.902427 3.713829 6.658525 4.230087 2.499770 35 H 4.348956 2.593186 6.342497 3.957226 2.136163 36 H 3.357514 2.672287 5.073010 2.633983 2.139412 37 H 4.820347 4.044598 6.381596 4.070125 2.730982 38 H 5.520707 4.012319 7.372884 4.974353 2.759240 31 32 33 34 35 31 C 0.000000 32 H 2.156717 0.000000 33 H 2.162568 1.754962 0.000000 34 N 1.449426 2.798201 2.754004 0.000000 35 H 1.083404 3.038675 2.514744 2.068199 0.000000 36 H 1.084015 2.469324 3.046659 2.071412 1.739086 37 H 2.047839 2.624998 3.047736 1.001456 2.921700 38 H 2.044038 3.170441 2.606910 1.001178 2.372729 36 37 38 36 H 0.000000 37 H 2.411476 0.000000 38 H 2.920319 1.617190 0.000000 Stoichiometry C14H16N4O4 Framework group C1[X(C14H16N4O4)] Deg. of freedom 108 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.935127 -0.365716 -0.083177 2 6 0 5.368857 0.216328 -1.413425 3 8 0 5.467976 0.431215 0.928589 4 7 0 1.474491 -1.695050 0.081866 5 6 0 1.430712 0.700017 0.219072 6 6 0 2.756341 0.727625 0.140159 7 7 0 3.474296 -0.433245 0.044150 8 6 0 2.844895 -1.684079 0.038451 9 1 0 5.275528 -1.382307 -0.000009 10 1 0 6.450677 0.248491 -1.449785 11 1 0 5.007636 -0.405929 -2.223813 12 1 0 4.996359 1.224483 -1.551099 13 1 0 5.400718 -0.023779 1.757628 14 6 0 0.811650 -0.599974 0.168022 15 8 0 3.501070 -2.685556 -0.016130 16 7 0 -0.536650 -0.632167 0.234822 17 1 0 3.317164 1.638901 0.183729 18 8 0 0.693183 1.840661 0.367286 19 1 0 -0.976654 -1.502354 0.028429 20 6 0 -1.284463 0.542097 0.075646 21 6 0 -0.647473 1.772915 0.143659 22 6 0 -1.353178 2.948775 0.022810 23 6 0 -2.653243 0.499801 -0.130269 24 6 0 -2.721700 2.892446 -0.188369 25 1 0 -0.828909 3.883527 0.086563 26 6 0 -3.372242 1.677909 -0.276767 27 8 0 -3.214082 -0.727640 -0.231402 28 1 0 -3.277652 3.805614 -0.297716 29 1 0 -4.426769 1.631745 -0.475634 30 6 0 -4.413141 -1.044723 0.452579 31 6 0 -5.496373 -1.417163 -0.552163 32 1 0 -4.732500 -0.205078 1.059909 33 1 0 -4.198570 -1.875913 1.115757 34 7 0 -6.735686 -1.874249 0.044505 35 1 0 -5.117773 -2.196200 -1.202954 36 1 0 -5.706135 -0.559805 -1.181467 37 1 0 -7.132526 -1.189491 0.658131 38 1 0 -6.605528 -2.715909 0.570836 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6482364 0.1277678 0.1099733 Standard basis: 6-31G(d) (6D, 7F) There are 362 symmetry adapted cartesian basis functions of A symmetry. There are 362 symmetry adapted basis functions of A symmetry. 362 basis functions, 680 primitive gaussians, 362 cartesian basis functions 80 alpha electrons 80 beta electrons nuclear repulsion energy 1786.0608811158 Hartrees. NAtoms= 38 NActive= 38 NUniq= 38 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 362 RedAO= T EigKep= 2.95D-04 NBF= 362 NBsUse= 362 1.00D-06 EigRej= -1.00D+00 NBFU= 362 Initial guess from the checkpoint file: "gau.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999972 0.005871 0.000107 0.004566 Ang= 0.85 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1056.70422660 A.U. after 16 cycles NFock= 16 Conv=0.72D-08 -V/T= 2.0014 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000207191 -0.001487931 -0.001636980 2 6 0.000853068 0.000261022 0.000875878 3 8 -0.001159712 -0.000083268 0.001211504 4 7 0.002838920 0.000010781 0.000216661 5 6 0.001126160 0.001220670 0.001059131 6 6 0.001765407 -0.001430925 -0.000244170 7 7 0.001820486 0.002111127 0.000519950 8 6 -0.002840970 0.000231932 0.000995386 9 1 -0.000343085 0.000180949 -0.000626517 10 1 0.000061957 -0.000021473 0.000401576 11 1 -0.000419407 -0.000121973 0.000001309 12 1 -0.000628028 -0.000352583 -0.000375073 13 1 -0.000090029 0.000158024 -0.000531838 14 6 -0.002287637 -0.001522572 -0.002974693 15 8 0.001380354 0.000661639 0.000197875 16 7 -0.001067779 0.001672827 0.004118444 17 1 -0.000535351 -0.000130348 0.000118711 18 8 -0.000967317 -0.001037392 -0.001040084 19 1 0.000127891 0.000006331 -0.001903707 20 6 0.000353875 -0.001932356 -0.001237473 21 6 0.002639400 0.000738959 0.000164706 22 6 -0.002712183 0.000350710 0.000341184 23 6 -0.004043126 0.001935442 -0.000208566 24 6 -0.000903269 -0.003116453 0.000385446 25 1 0.000258788 0.000169762 -0.000027018 26 6 0.001684493 0.002175674 -0.000459586 27 8 0.004253532 0.000584283 0.000851044 28 1 0.000133071 0.000286159 -0.000007335 29 1 -0.000252073 -0.000648360 -0.000372629 30 6 -0.002675002 -0.002044293 -0.000048700 31 6 0.001083819 0.000914692 -0.000460097 32 1 0.001050195 -0.000440793 -0.000515116 33 1 0.000008841 0.000462195 0.000537355 34 7 -0.000224986 -0.000235534 -0.000106165 35 1 -0.000003599 0.000036009 0.000193433 36 1 -0.000437773 0.000456521 0.000384845 37 1 -0.000303515 -0.000086966 0.000148614 38 1 0.000247392 0.000067513 0.000052695 ------------------------------------------------------------------- Cartesian Forces: Max 0.004253532 RMS 0.001283886 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003747117 RMS 0.000683847 Search for a local minimum. Step number 71 out of a maximum of 211 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 30 70 71 DE= 1.52D-04 DEPred=-2.99D-04 R=-5.08D-01 Trust test=-5.08D-01 RLast= 8.16D-01 DXMaxT set to 9.08D-01 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -1 0 1 ITU= 1 1 1 0 1 1 1 1 0 1 0 Eigenvalues --- 0.00010 0.00147 0.00180 0.00295 0.00324 Eigenvalues --- 0.00585 0.00803 0.00907 0.00969 0.01164 Eigenvalues --- 0.01460 0.01510 0.01637 0.01850 0.01916 Eigenvalues --- 0.01971 0.02128 0.02184 0.02329 0.02344 Eigenvalues --- 0.02381 0.02584 0.02700 0.03140 0.03820 Eigenvalues --- 0.03975 0.04525 0.04810 0.05283 0.05399 Eigenvalues --- 0.05560 0.05729 0.05921 0.07852 0.08068 Eigenvalues --- 0.08760 0.09953 0.11464 0.12027 0.13623 Eigenvalues --- 0.14721 0.14992 0.15487 0.15782 0.15927 Eigenvalues --- 0.15954 0.16012 0.16041 0.16240 0.16251 Eigenvalues --- 0.17307 0.18519 0.19034 0.21008 0.21913 Eigenvalues --- 0.22149 0.22983 0.23564 0.23881 0.24300 Eigenvalues --- 0.24382 0.24891 0.25041 0.25611 0.26196 Eigenvalues --- 0.27052 0.27737 0.29065 0.31338 0.31822 Eigenvalues --- 0.33492 0.33632 0.33667 0.33819 0.33909 Eigenvalues --- 0.33966 0.34003 0.35177 0.36009 0.36237 Eigenvalues --- 0.36589 0.37613 0.38341 0.38701 0.38909 Eigenvalues --- 0.39023 0.39313 0.39898 0.41044 0.42028 Eigenvalues --- 0.42493 0.42803 0.43078 0.44015 0.44524 Eigenvalues --- 0.45231 0.47308 0.49843 0.51803 0.54571 Eigenvalues --- 0.55379 0.55532 0.57554 0.57683 0.66540 Eigenvalues --- 0.75395 0.98697 1.64349 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 71 70 RFO step: Lambda=-1.49522605D-03. DidBck=T Rises=T En-DIIS coefs: 0.45480 0.54520 Iteration 1 RMS(Cart)= 0.14889295 RMS(Int)= 0.01167396 Iteration 2 RMS(Cart)= 0.04365573 RMS(Int)= 0.00069775 Iteration 3 RMS(Cart)= 0.00139971 RMS(Int)= 0.00023564 Iteration 4 RMS(Cart)= 0.00000141 RMS(Int)= 0.00023564 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00023564 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86370 0.00094 0.00083 0.00000 0.00083 2.86453 R2 2.63391 -0.00039 -0.00066 0.00000 -0.00066 2.63325 R3 2.77397 -0.00020 0.00177 0.00000 0.00177 2.77574 R4 2.03200 -0.00021 0.00031 0.00000 0.00031 2.03231 R5 2.04640 0.00018 0.00049 0.00000 0.00049 2.04690 R6 2.04790 -0.00013 -0.00022 0.00000 -0.00022 2.04768 R7 2.04762 0.00068 0.00073 0.00000 0.00073 2.04835 R8 1.79161 0.00046 0.00079 0.00000 0.00079 1.79240 R9 2.59107 -0.00026 -0.00099 0.00000 -0.00103 2.59004 R10 2.42443 0.00249 0.00212 0.00000 0.00214 2.42657 R11 2.51005 0.00061 0.00073 0.00000 0.00077 2.51082 R12 2.72266 -0.00040 -0.00060 0.00000 -0.00052 2.72215 R13 2.58208 0.00141 0.00196 0.00000 0.00215 2.58423 R14 2.58575 -0.00030 -0.00020 0.00000 -0.00022 2.58553 R15 2.02372 0.00028 0.00010 0.00000 0.00010 2.02382 R16 2.64613 0.00016 -0.00191 0.00000 -0.00197 2.64416 R17 2.26491 0.00151 0.00075 0.00000 0.00075 2.26566 R18 2.55177 0.00049 -0.00306 0.00000 -0.00324 2.54853 R19 1.88351 0.00001 -0.00079 0.00000 -0.00079 1.88272 R20 2.64795 -0.00026 -0.00384 0.00000 -0.00403 2.64392 R21 2.57166 0.00046 -0.00085 0.00000 -0.00068 2.57098 R22 2.62209 -0.00050 0.00020 0.00000 0.00026 2.62235 R23 2.61694 0.00092 0.00143 0.00000 0.00146 2.61840 R24 2.60156 0.00219 0.00212 0.00000 0.00217 2.60374 R25 2.61891 -0.00047 -0.00062 0.00000 -0.00065 2.61826 R26 2.02887 -0.00024 0.00003 0.00000 0.00003 2.02890 R27 2.62282 -0.00028 -0.00198 0.00000 -0.00203 2.62078 R28 2.55734 0.00070 0.00614 0.00000 0.00614 2.56348 R29 2.60900 0.00258 0.00255 0.00000 0.00247 2.61147 R30 2.03083 -0.00019 -0.00033 0.00000 -0.00033 2.03050 R31 2.02977 -0.00027 -0.00079 0.00000 -0.00079 2.02898 R32 2.67656 -0.00024 0.00277 0.00000 0.00277 2.67933 R33 2.87934 0.00088 0.00169 0.00000 0.00169 2.88104 R34 2.04915 -0.00020 0.00047 0.00000 0.00047 2.04962 R35 2.04992 -0.00019 -0.00042 0.00000 -0.00042 2.04950 R36 2.73902 -0.00016 0.00046 0.00000 0.00046 2.73947 R37 2.04734 0.00013 0.00024 0.00000 0.00024 2.04758 R38 2.04849 0.00043 -0.00023 0.00000 -0.00023 2.04826 R39 1.89248 0.00014 0.00018 0.00000 0.00018 1.89265 R40 1.89195 0.00019 0.00032 0.00000 0.00032 1.89227 A1 1.88408 -0.00050 0.00152 0.00000 0.00153 1.88560 A2 1.95912 -0.00001 -0.00253 0.00000 -0.00253 1.95660 A3 1.91815 0.00048 0.00195 0.00000 0.00195 1.92009 A4 1.92174 -0.00008 -0.00209 0.00000 -0.00209 1.91966 A5 1.94270 0.00047 0.00039 0.00000 0.00040 1.94309 A6 1.83883 -0.00033 0.00068 0.00000 0.00068 1.83951 A7 1.90372 0.00059 0.00510 0.00000 0.00510 1.90882 A8 1.91823 0.00030 -0.00071 0.00000 -0.00070 1.91753 A9 1.95034 -0.00079 -0.00622 0.00000 -0.00622 1.94412 A10 1.90174 -0.00021 -0.00055 0.00000 -0.00055 1.90119 A11 1.88760 0.00004 0.00143 0.00000 0.00142 1.88902 A12 1.90143 0.00007 0.00106 0.00000 0.00107 1.90250 A13 1.91053 0.00002 0.00031 0.00000 0.00031 1.91084 A14 2.10793 0.00008 0.00028 0.00000 0.00050 2.10843 A15 2.03250 0.00024 0.00038 0.00000 0.00025 2.03275 A16 2.12680 -0.00010 -0.00365 0.00000 -0.00419 2.12261 A17 2.12368 -0.00014 0.00334 0.00000 0.00402 2.12770 A18 2.10621 0.00022 -0.00010 0.00000 0.00009 2.10629 A19 2.13876 -0.00057 0.00064 0.00000 0.00055 2.13932 A20 2.03757 0.00035 -0.00036 0.00000 -0.00045 2.03711 A21 2.08199 -0.00292 -0.00226 0.00000 -0.00224 2.07976 A22 2.08065 0.00284 0.00114 0.00000 0.00117 2.08182 A23 2.12033 0.00008 0.00020 0.00000 0.00036 2.12069 A24 2.04459 0.00009 0.00068 0.00000 0.00075 2.04534 A25 2.14354 -0.00042 0.00046 0.00000 0.00043 2.14397 A26 2.09498 0.00033 -0.00110 0.00000 -0.00113 2.09385 A27 2.15381 -0.00070 -0.00108 0.00000 -0.00105 2.15276 A28 2.09306 0.00045 -0.00102 0.00000 -0.00136 2.09171 A29 2.03620 0.00026 0.00214 0.00000 0.00245 2.03865 A30 2.03909 0.00049 0.01093 0.00000 0.01232 2.05141 A31 2.10282 -0.00013 0.00920 0.00000 0.01087 2.11369 A32 2.06295 0.00007 0.01072 0.00000 0.01210 2.07504 A33 2.06278 -0.00045 0.00484 0.00000 0.00631 2.06909 A34 2.08609 0.00035 0.00031 0.00000 0.00061 2.08670 A35 2.11623 -0.00124 -0.00182 0.00000 -0.00211 2.11412 A36 2.08075 0.00089 0.00156 0.00000 0.00156 2.08231 A37 2.09957 0.00019 0.00555 0.00000 0.00619 2.10575 A38 2.06792 0.00036 -0.00192 0.00000 -0.00241 2.06552 A39 2.11532 -0.00056 -0.00353 0.00000 -0.00367 2.11165 A40 2.07699 0.00012 0.00304 0.00000 0.00316 2.08016 A41 2.08072 -0.00026 -0.00268 0.00000 -0.00274 2.07797 A42 2.12544 0.00014 -0.00035 0.00000 -0.00041 2.12503 A43 2.09648 -0.00030 0.00060 0.00000 0.00069 2.09716 A44 2.03582 -0.00222 0.00400 0.00000 0.00398 2.03980 A45 2.14994 0.00253 -0.00421 0.00000 -0.00423 2.14572 A46 2.10692 -0.00013 -0.00139 0.00000 -0.00140 2.10552 A47 2.08497 0.00032 0.00078 0.00000 0.00078 2.08575 A48 2.09120 -0.00019 0.00062 0.00000 0.00063 2.09182 A49 2.08962 -0.00002 -0.00020 0.00000 -0.00024 2.08938 A50 2.08478 0.00061 -0.00081 0.00000 -0.00079 2.08399 A51 2.10862 -0.00058 0.00104 0.00000 0.00106 2.10968 A52 2.11508 -0.00375 -0.01918 0.00000 -0.01918 2.09590 A53 1.91573 0.00092 0.01301 0.00000 0.01303 1.92876 A54 1.92458 -0.00068 -0.00165 0.00000 -0.00157 1.92301 A55 1.87477 -0.00022 -0.00643 0.00000 -0.00646 1.86831 A56 1.92753 0.00114 0.00516 0.00000 0.00520 1.93273 A57 1.93528 -0.00112 -0.01131 0.00000 -0.01134 1.92394 A58 1.88511 -0.00011 0.00044 0.00000 0.00044 1.88555 A59 1.99709 -0.00023 -0.00249 0.00000 -0.00249 1.99460 A60 1.90015 -0.00005 -0.00095 0.00000 -0.00095 1.89920 A61 1.90398 0.00063 0.00671 0.00000 0.00671 1.91069 A62 1.89580 0.00024 0.00132 0.00000 0.00132 1.89712 A63 1.89964 -0.00040 -0.00502 0.00000 -0.00503 1.89461 A64 1.86253 -0.00018 0.00061 0.00000 0.00062 1.86315 A65 1.95565 -0.00012 -0.00158 0.00000 -0.00158 1.95408 A66 1.95020 -0.00013 -0.00009 0.00000 -0.00009 1.95011 A67 1.87991 0.00023 0.00033 0.00000 0.00033 1.88024 D1 1.01387 0.00037 0.01501 0.00000 0.01501 1.02888 D2 3.09777 0.00065 0.01704 0.00000 0.01704 3.11481 D3 -1.07225 0.00042 0.01381 0.00000 0.01381 -1.05844 D4 3.13501 -0.00008 0.01184 0.00000 0.01184 -3.13633 D5 -1.06428 0.00021 0.01387 0.00000 0.01387 -1.05041 D6 1.04889 -0.00002 0.01065 0.00000 0.01064 1.05953 D7 -1.10790 -0.00019 0.01239 0.00000 0.01239 -1.09551 D8 0.97600 0.00010 0.01442 0.00000 0.01442 0.99042 D9 3.08917 -0.00014 0.01119 0.00000 0.01119 3.10035 D10 -2.89370 -0.00050 0.00056 0.00000 0.00056 -2.89314 D11 1.24534 -0.00011 0.00399 0.00000 0.00399 1.24933 D12 -0.78721 0.00006 0.00420 0.00000 0.00420 -0.78301 D13 -1.19092 -0.00022 -0.06122 0.00000 -0.06122 -1.25213 D14 1.92920 -0.00004 -0.08501 0.00000 -0.08500 1.84420 D15 0.90852 -0.00092 -0.06238 0.00000 -0.06238 0.84614 D16 -2.25454 -0.00074 -0.08617 0.00000 -0.08617 -2.34071 D17 3.00506 -0.00059 -0.06262 0.00000 -0.06262 2.94244 D18 -0.15801 -0.00041 -0.08641 0.00000 -0.08641 -0.24441 D19 -0.03855 0.00037 0.03103 0.00000 0.03102 -0.00753 D20 3.11602 -0.00003 0.02579 0.00000 0.02579 -3.14138 D21 0.00499 -0.00003 -0.00442 0.00000 -0.00444 0.00055 D22 -3.11998 -0.00058 -0.00812 0.00000 -0.00818 -3.12816 D23 -0.02288 0.00026 0.00748 0.00000 0.00746 -0.01541 D24 -3.12447 0.00017 0.00124 0.00000 0.00123 -3.12324 D25 3.09695 0.00001 0.01207 0.00000 0.01202 3.10898 D26 -0.00465 -0.00007 0.00583 0.00000 0.00579 0.00115 D27 0.02700 -0.00030 -0.01581 0.00000 -0.01580 0.01120 D28 -3.13071 0.00023 -0.01224 0.00000 -0.01220 3.14027 D29 -3.09287 -0.00006 -0.02034 0.00000 -0.02026 -3.11313 D30 0.03260 0.00048 -0.01677 0.00000 -0.01666 0.01594 D31 2.89046 0.00007 0.08898 0.00000 0.08906 2.97952 D32 -0.27403 -0.00018 0.09379 0.00000 0.09382 -0.18021 D33 3.10884 0.00029 -0.00454 0.00000 -0.00455 3.10428 D34 -0.01078 0.00007 0.01977 0.00000 0.01977 0.00899 D35 -0.07051 0.00035 0.00137 0.00000 0.00135 -0.06916 D36 3.09306 0.00013 0.02568 0.00000 0.02567 3.11873 D37 -3.07744 -0.00055 -0.01474 0.00000 -0.01476 -3.09220 D38 0.05156 -0.00017 -0.00966 0.00000 -0.00967 0.04189 D39 0.04219 -0.00040 -0.03917 0.00000 -0.03915 0.00304 D40 -3.11199 -0.00002 -0.03408 0.00000 -0.03407 3.13713 D41 -0.21123 0.00102 0.04119 0.00000 0.04112 -0.17011 D42 -2.93066 -0.00008 -0.06681 0.00000 -0.06659 -2.99725 D43 2.94588 0.00051 0.03775 0.00000 0.03766 2.98354 D44 0.22645 -0.00058 -0.07025 0.00000 -0.07006 0.15640 D45 -0.24716 0.00045 0.08157 0.00000 0.08142 -0.16574 D46 2.91031 0.00036 0.07628 0.00000 0.07610 2.98640 D47 -2.96096 -0.00076 -0.02789 0.00000 -0.02777 -2.98873 D48 0.19650 -0.00084 -0.03318 0.00000 -0.03309 0.16341 D49 0.25551 0.00009 -0.08286 0.00000 -0.08284 0.17267 D50 -2.91502 -0.00004 -0.07828 0.00000 -0.07831 -2.99333 D51 -0.00342 -0.00023 -0.00222 0.00000 -0.00230 -0.00572 D52 -3.11528 -0.00011 -0.00695 0.00000 -0.00698 -3.12226 D53 3.12262 -0.00017 0.00295 0.00000 0.00289 3.12551 D54 0.01076 -0.00005 -0.00178 0.00000 -0.00179 0.00897 D55 3.13463 -0.00017 0.00310 0.00000 0.00313 3.13776 D56 -0.05225 0.00018 0.01526 0.00000 0.01526 -0.03698 D57 0.00887 -0.00025 -0.00218 0.00000 -0.00217 0.00669 D58 3.10517 0.00011 0.00999 0.00000 0.00996 3.11514 D59 -3.12765 0.00037 -0.00144 0.00000 -0.00141 -3.12907 D60 0.02247 0.00012 -0.00269 0.00000 -0.00267 0.01980 D61 -0.01527 0.00026 0.00329 0.00000 0.00330 -0.01197 D62 3.13486 0.00001 0.00204 0.00000 0.00204 3.13690 D63 0.00017 -0.00015 -0.00086 0.00000 -0.00086 -0.00068 D64 -3.12652 -0.00020 -0.00144 0.00000 -0.00144 -3.12796 D65 3.13301 0.00010 0.00041 0.00000 0.00043 3.13343 D66 0.00631 0.00005 -0.00016 0.00000 -0.00016 0.00616 D67 -0.02364 0.00035 0.00453 0.00000 0.00453 -0.01911 D68 3.09862 0.00037 0.00665 0.00000 0.00665 3.10527 D69 -3.11687 0.00011 -0.00859 0.00000 -0.00860 -3.12547 D70 0.00539 0.00012 -0.00646 0.00000 -0.00648 -0.00109 D71 2.35415 -0.00019 -0.20304 0.00000 -0.20304 2.15111 D72 -0.83425 0.00009 -0.19039 0.00000 -0.19039 -1.02464 D73 0.01915 -0.00015 -0.00301 0.00000 -0.00301 0.01614 D74 -3.10284 -0.00018 -0.00514 0.00000 -0.00515 -3.10798 D75 -3.13739 -0.00009 -0.00243 0.00000 -0.00242 -3.13982 D76 0.02380 -0.00012 -0.00456 0.00000 -0.00456 0.01924 D77 2.07723 0.00072 -0.06972 0.00000 -0.06972 2.00750 D78 -0.05013 -0.00087 -0.08391 0.00000 -0.08392 -0.13405 D79 -2.10034 -0.00023 -0.07988 0.00000 -0.07987 -2.18022 D80 3.05181 -0.00010 -0.00399 0.00000 -0.00397 3.04785 D81 0.92730 -0.00021 -0.00329 0.00000 -0.00327 0.92404 D82 -1.09902 -0.00031 -0.00721 0.00000 -0.00718 -1.10620 D83 -1.10578 0.00041 0.00633 0.00000 0.00631 -1.09948 D84 3.05289 0.00029 0.00703 0.00000 0.00701 3.05990 D85 1.02657 0.00019 0.00311 0.00000 0.00309 1.02966 D86 0.98322 0.00029 0.00290 0.00000 0.00289 0.98611 D87 -1.14129 0.00017 0.00360 0.00000 0.00359 -1.13770 D88 3.11557 0.00007 -0.00032 0.00000 -0.00032 3.11525 D89 1.01577 0.00024 0.01149 0.00000 0.01149 1.02726 D90 -1.09586 0.00012 0.01225 0.00000 0.01225 -1.08362 D91 -3.14052 0.00020 0.00955 0.00000 0.00955 -3.13097 D92 1.03103 0.00008 0.01031 0.00000 0.01031 1.04134 D93 -1.11895 -0.00011 0.00829 0.00000 0.00829 -1.11066 D94 3.05260 -0.00023 0.00904 0.00000 0.00904 3.06165 Item Value Threshold Converged? Maximum Force 0.003747 0.000450 NO RMS Force 0.000684 0.000300 NO Maximum Displacement 0.783570 0.001800 NO RMS Displacement 0.184563 0.001200 NO Predicted change in Energy=-4.619011D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 7.037037 -5.557691 2.603944 2 6 0 6.801189 -5.971663 4.042966 3 8 0 6.905973 -6.689881 1.802264 4 7 0 5.614442 -2.258564 1.671888 5 6 0 3.897044 -3.932695 1.599791 6 6 0 4.784372 -4.855423 1.955583 7 7 0 6.094139 -4.520210 2.165625 8 6 0 6.543215 -3.202439 2.025442 9 1 0 8.013094 -5.117594 2.502810 10 1 0 7.521295 -6.731628 4.320742 11 1 0 6.922933 -5.116252 4.696887 12 1 0 5.806726 -6.380997 4.178653 13 1 0 7.259289 -6.510013 0.940603 14 6 0 4.388596 -2.584675 1.472315 15 8 0 7.696370 -2.938718 2.220717 16 7 0 3.493973 -1.642806 1.109930 17 1 0 4.528934 -5.889920 2.062934 18 8 0 2.591507 -4.252803 1.348399 19 1 0 3.784834 -0.690845 1.151946 20 6 0 2.125822 -1.929679 1.051977 21 6 0 1.695862 -3.243140 1.177005 22 6 0 0.357468 -3.561680 1.101709 23 6 0 1.190871 -0.925398 0.859193 24 6 0 -0.568510 -2.548586 0.912283 25 1 0 0.059602 -4.588649 1.198288 26 6 0 -0.160141 -1.233119 0.800440 27 8 0 1.662689 0.343655 0.775063 28 1 0 -1.614552 -2.789716 0.865432 29 1 0 -0.876464 -0.441783 0.684321 30 6 0 1.380547 1.132489 -0.368791 31 6 0 0.509627 2.326054 0.007028 32 1 0 0.897476 0.529006 -1.129604 33 1 0 2.331999 1.471901 -0.763485 34 7 0 0.272225 3.256317 -1.079151 35 1 0 0.981023 2.859134 0.824131 36 1 0 -0.447196 1.973692 0.374666 37 1 0 -0.173118 2.814639 -1.859978 38 1 0 1.123806 3.668679 -1.406967 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515843 0.000000 3 O 1.393457 2.355326 0.000000 4 N 3.711704 4.562618 4.617534 0.000000 5 C 3.675390 4.308196 4.086162 2.399452 0.000000 6 C 2.447049 3.109776 2.808902 2.741018 1.328671 7 N 1.468859 2.476095 2.344904 2.364092 2.343623 8 C 2.475023 3.435922 3.513353 1.370591 2.777890 9 H 1.075454 2.137809 2.046599 3.823352 4.377362 10 H 2.135423 1.083171 2.592893 5.537222 5.326612 11 H 2.142031 1.083587 3.294758 4.362241 4.488743 12 H 2.161297 1.083938 2.636471 4.828592 4.036285 13 H 1.929512 3.181875 0.948496 4.616831 4.287399 14 C 4.139282 4.888818 4.826880 1.284086 1.440497 15 O 2.727747 3.649753 3.856300 2.257930 3.975981 16 N 5.487413 6.187033 6.131397 2.278452 2.376136 17 H 2.587208 3.015021 2.521547 3.810248 2.108202 18 O 4.800194 5.285508 4.975938 3.635900 1.367513 19 H 6.030864 6.733753 6.793589 2.464863 3.274561 20 C 6.300088 6.866055 6.787657 3.558500 2.729359 21 C 5.993451 6.459329 6.278234 4.070573 2.345088 22 C 7.131439 7.482016 7.291045 5.446007 3.593652 23 C 7.660284 8.190047 8.171967 4.691032 4.112870 24 C 8.352292 8.708106 8.591292 6.236186 4.725421 25 H 7.183280 7.446739 7.186985 6.042337 3.913750 26 C 8.588011 9.023741 8.983867 5.929314 4.938363 27 O 8.188669 8.773062 8.832768 4.815826 4.894863 28 H 9.248465 9.541814 9.417446 7.293206 5.676564 29 H 9.616702 10.040240 10.042651 6.812330 5.984223 30 C 9.251570 9.965738 9.820045 5.795643 5.988670 31 C 10.559568 11.168019 11.199249 7.060426 7.292697 32 H 9.417084 10.191565 9.839218 6.153752 6.029410 33 H 9.104511 9.923824 9.701494 5.533700 6.102794 34 N 11.705324 12.410442 12.297805 8.156066 8.485160 35 H 10.520741 11.055234 11.280313 6.955436 7.431942 36 H 10.849201 11.363282 11.452713 7.505879 7.433624 37 H 11.916746 12.676151 12.404089 8.468017 8.605971 38 H 11.669603 12.444704 12.289524 8.048439 8.632053 6 7 8 9 10 6 C 0.000000 7 N 1.368201 0.000000 8 C 2.414698 1.399229 0.000000 9 H 3.285245 2.037879 2.460944 0.000000 10 H 4.074907 3.401716 4.322062 2.480293 0.000000 11 H 3.486577 2.729369 3.308094 2.449985 1.763225 12 H 2.883508 2.756341 3.909215 3.045110 1.755812 13 H 3.145324 2.611048 3.553827 2.224308 3.397514 14 C 2.355098 2.671302 2.308672 4.540329 5.926598 15 O 3.496254 2.251954 1.198937 2.219773 4.339001 16 N 3.563870 4.019304 3.545207 5.868281 7.240493 17 H 1.070960 2.082430 3.358762 3.595740 3.841925 18 O 2.353823 3.606632 4.144592 5.610181 6.267552 19 H 4.357594 4.585245 3.831418 6.268901 7.777755 20 C 4.055166 4.868121 4.699033 6.850379 7.928093 21 C 3.569949 4.685415 4.921212 6.721515 7.482533 22 C 4.690454 5.912706 6.264647 7.936786 8.469425 23 C 5.436950 6.218640 5.932338 8.174272 9.261150 24 C 5.921430 7.060387 7.227952 9.097995 9.724216 25 H 4.792506 6.111960 6.681541 8.077103 8.367732 26 C 6.237280 7.196160 7.093224 9.208094 10.081200 27 O 6.178102 6.725221 6.160987 8.552075 9.846559 28 H 6.811888 8.006812 8.250159 10.039502 10.532879 29 H 7.289814 8.210794 8.029412 10.207563 11.104416 30 C 7.269377 7.784229 7.153816 9.555119 11.024738 31 C 8.581604 9.094924 8.428666 10.859965 12.239821 32 H 7.322460 7.959800 7.466750 9.783176 11.238240 33 H 7.310438 7.657596 6.881998 9.293275 10.957922 34 N 9.765727 10.241954 9.522570 11.952986 13.470965 35 H 8.675255 9.077350 8.314072 10.765508 12.123702 36 H 8.746738 9.389748 8.853431 11.242413 12.443913 37 H 9.897730 10.453899 9.818902 12.205257 13.730859 38 H 9.867463 10.223773 9.400196 11.829930 13.487065 11 12 13 14 15 11 H 0.000000 12 H 1.764670 0.000000 13 H 4.020618 3.551274 0.000000 14 C 4.819711 4.873132 4.892022 0.000000 15 O 3.386928 4.387887 3.818885 3.409813 0.000000 16 N 6.057132 6.100519 6.155971 1.348625 4.535789 17 H 3.642458 2.519955 3.016452 3.360531 4.332106 18 O 5.542487 4.783009 5.200912 2.455103 5.342975 19 H 6.480625 6.754763 6.780799 2.013394 4.636305 20 C 6.815562 6.568058 6.880723 2.392874 5.780581 21 C 6.574221 5.979568 6.456010 2.787759 6.098205 22 C 7.645085 6.863712 7.506915 4.164358 7.449815 23 C 8.071412 7.879625 8.247440 3.654390 6.944691 24 C 8.777121 8.124050 8.773150 4.988771 8.376900 25 H 7.721649 6.717478 7.456107 4.778199 7.879585 26 C 8.968331 8.574175 9.105669 4.792612 8.164008 27 O 8.535892 8.601070 8.849977 4.061015 7.019202 28 H 9.642690 8.885387 9.622439 6.037229 9.410222 29 H 9.938910 9.599460 10.152811 5.738795 9.060280 30 C 9.768618 9.834774 9.730466 5.123996 7.947949 31 C 10.886376 11.012467 11.158207 6.427186 9.179734 32 H 10.105596 10.001323 9.711139 5.352841 8.335150 33 H 9.710618 9.907899 9.533785 5.067958 7.558803 34 N 12.152960 12.294430 12.177015 7.587600 10.216923 35 H 10.672924 10.950810 11.278790 6.454979 8.981171 36 H 11.102599 11.107776 11.475341 6.735609 9.688000 37 H 12.499818 12.521314 12.248799 7.814473 10.567972 38 H 12.168070 12.414704 12.114497 7.619289 10.000820 16 17 18 19 20 16 N 0.000000 17 H 4.474073 0.000000 18 O 2.771893 2.635211 0.000000 19 H 0.996291 5.330475 3.761670 0.000000 20 C 1.399103 4.741359 2.387809 2.072926 0.000000 21 C 2.408063 3.977010 1.360505 3.298278 1.387688 22 C 3.676929 4.872965 2.351476 4.471135 2.406861 23 C 2.425247 6.102306 3.643175 2.620947 1.385597 24 C 4.166926 6.202617 3.616665 4.739224 2.768030 25 H 4.525561 4.734538 2.558490 5.391880 3.370578 26 C 3.690010 6.728084 4.121931 3.997555 2.402935 27 O 2.722455 6.980790 4.724282 2.390759 2.336497 28 H 5.241394 6.984820 4.479377 5.800062 3.842508 29 H 4.552397 7.797506 5.195353 4.691311 3.370864 30 C 3.788858 8.070926 5.780703 3.379021 3.457006 31 C 5.086705 9.374636 7.029570 4.597770 4.670682 32 H 4.058827 8.036317 5.645877 3.876898 3.509025 33 H 3.815923 8.186060 6.107342 3.233740 3.861238 34 N 6.258845 10.566263 8.225506 5.735530 5.905259 35 H 5.163726 9.521987 7.310825 4.535545 4.929017 36 H 5.399304 9.457723 6.996507 5.061027 4.723926 37 H 6.491281 10.642738 8.239270 6.084857 6.022720 38 H 6.337535 10.723895 8.514462 5.712667 6.196133 21 22 23 24 25 21 C 0.000000 22 C 1.377837 0.000000 23 C 2.393313 2.775492 0.000000 24 C 2.383247 1.385524 2.394364 0.000000 25 H 2.118536 1.073647 3.848917 2.153644 0.000000 26 C 2.761654 2.404346 1.386859 1.381929 3.386171 27 O 3.609398 4.130610 1.356534 3.655426 5.203521 28 H 3.355818 2.130873 3.368400 1.074496 2.479869 29 H 3.834996 3.380910 2.130337 2.141359 4.282158 30 C 4.651348 5.024369 2.403918 4.357785 6.077175 31 C 5.813082 5.990567 3.429609 5.073853 7.030985 32 H 4.492989 4.690850 2.481267 3.973662 5.684321 33 H 5.138267 5.719673 3.111640 5.233113 6.763329 34 N 7.025662 7.158806 4.699769 6.194316 8.171624 35 H 6.154126 6.456990 3.790507 5.626034 7.513886 36 H 5.696647 5.640605 3.364930 4.555738 6.633214 37 H 7.029441 7.050571 4.821019 6.050285 8.013477 38 H 7.401176 7.691477 5.123039 6.848156 8.723724 26 27 28 29 30 26 C 0.000000 27 O 2.410305 0.000000 28 H 2.131321 4.535029 0.000000 29 H 1.073692 2.659407 2.467866 0.000000 30 C 3.055638 1.417838 5.087005 2.946435 0.000000 31 C 3.707533 2.418540 5.605363 3.168738 1.524579 32 H 2.819345 2.060985 4.615665 2.716546 1.084613 33 H 3.996719 2.021891 6.032414 4.006566 1.084548 34 N 4.886189 3.722244 6.625394 4.255029 2.498727 35 H 4.248452 2.606667 6.216769 3.790232 2.136349 36 H 3.247664 2.696100 4.928857 2.472788 2.144993 37 H 4.843793 4.052084 6.396435 4.191949 2.732607 38 H 5.527096 4.013407 7.373823 5.026974 2.752451 31 32 33 34 35 31 C 0.000000 32 H 2.161422 0.000000 33 H 2.155066 1.755264 0.000000 34 N 1.449667 2.798520 2.743439 0.000000 35 H 1.083533 3.041966 2.504012 2.069452 0.000000 36 H 1.083894 2.481550 3.044849 2.067916 1.739492 37 H 2.047088 2.627496 3.046449 1.001549 2.922064 38 H 2.044319 3.160017 2.588366 1.001347 2.377719 36 37 38 36 H 0.000000 37 H 2.403318 0.000000 38 H 2.918089 1.617596 0.000000 Stoichiometry C14H16N4O4 Framework group C1[X(C14H16N4O4)] Deg. of freedom 108 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.936383 -0.351982 0.071604 2 6 0 5.458837 0.214865 -1.233581 3 8 0 5.386668 0.464159 1.107403 4 7 0 1.476570 -1.687833 -0.076525 5 6 0 1.415572 0.697797 0.173309 6 6 0 2.743757 0.727657 0.193336 7 7 0 3.469646 -0.427805 0.093499 8 6 0 2.846675 -1.673233 -0.043095 9 1 0 5.276524 -1.364691 0.195403 10 1 0 6.541157 0.245959 -1.204012 11 1 0 5.147656 -0.414337 -2.059070 12 1 0 5.095060 1.222141 -1.400865 13 1 0 5.264424 0.019690 1.936347 14 6 0 0.804710 -0.598066 0.022918 15 8 0 3.509885 -2.667986 -0.132921 16 7 0 -0.543226 -0.636455 0.003302 17 1 0 3.298282 1.635498 0.316954 18 8 0 0.670765 1.836575 0.309474 19 1 0 -0.975945 -1.501033 -0.237229 20 6 0 -1.298911 0.539148 -0.062942 21 6 0 -0.670065 1.766710 0.089774 22 6 0 -1.388935 2.941557 0.052394 23 6 0 -2.668917 0.499556 -0.266399 24 6 0 -2.757830 2.889685 -0.155238 25 1 0 -0.871453 3.873790 0.178373 26 6 0 -3.399057 1.677238 -0.324148 27 8 0 -3.227748 -0.724128 -0.441017 28 1 0 -3.321595 3.803408 -0.197919 29 1 0 -4.454627 1.634180 -0.515805 30 6 0 -4.273843 -1.156197 0.412954 31 6 0 -5.568473 -1.328924 -0.373454 32 1 0 -4.409235 -0.450488 1.225377 33 1 0 -3.964852 -2.104184 0.839674 34 7 0 -6.663383 -1.886566 0.395793 35 1 0 -5.377705 -1.973164 -1.223517 36 1 0 -5.879973 -0.370204 -0.771764 37 1 0 -6.887929 -1.321506 1.191649 38 1 0 -6.453012 -2.808266 0.725809 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6492645 0.1282565 0.1104020 Standard basis: 6-31G(d) (6D, 7F) There are 362 symmetry adapted cartesian basis functions of A symmetry. There are 362 symmetry adapted basis functions of A symmetry. 362 basis functions, 680 primitive gaussians, 362 cartesian basis functions 80 alpha electrons 80 beta electrons nuclear repulsion energy 1787.1154062465 Hartrees. NAtoms= 38 NActive= 38 NUniq= 38 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 362 RedAO= T EigKep= 2.93D-04 NBF= 362 NBsUse= 362 1.00D-06 EigRej= -1.00D+00 NBFU= 362 Initial guess from the checkpoint file: "gau.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 -0.003162 0.000041 -0.001931 Ang= -0.42 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1056.70450240 A.U. after 15 cycles NFock= 15 Conv=0.96D-08 -V/T= 2.0014 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000583033 -0.000967631 -0.001089713 2 6 0.000699218 0.000168239 0.000492922 3 8 -0.000814809 0.000146416 0.000823115 4 7 0.001912839 -0.000066790 0.000184130 5 6 0.000559007 0.000511138 0.000820406 6 6 0.001308037 -0.000903467 -0.000147558 7 7 0.000956497 0.001268618 0.000181932 8 6 -0.002032729 0.000182378 0.000727586 9 1 -0.000193065 0.000276283 -0.000392418 10 1 0.000021721 -0.000011662 0.000064947 11 1 -0.000352171 -0.000087065 -0.000050710 12 1 -0.000523734 -0.000226829 -0.000204195 13 1 -0.000214874 0.000019123 -0.000062021 14 6 -0.001679115 -0.000421515 -0.002119093 15 8 0.001149641 0.000294593 0.000278627 16 7 -0.000568024 0.000570528 0.002494516 17 1 -0.000476197 -0.000049342 0.000000140 18 8 -0.000503583 -0.000587986 -0.000783503 19 1 -0.000039037 0.000047677 -0.001130353 20 6 0.000359826 -0.001252673 -0.000478128 21 6 0.001383731 0.000653698 0.000256656 22 6 -0.001502739 0.000097476 0.000129697 23 6 -0.002011427 0.001114821 -0.001016985 24 6 -0.000490469 -0.001803518 0.000431355 25 1 0.000144873 0.000129117 -0.000026277 26 6 0.001250973 0.001347385 -0.000403834 27 8 0.002058082 0.000291528 0.001625829 28 1 0.000063161 0.000207452 -0.000058157 29 1 -0.000163927 -0.000236801 -0.000444927 30 6 -0.001412663 -0.001084152 -0.000615819 31 6 0.000660102 0.000542420 -0.000078315 32 1 0.000350433 -0.000439054 0.000107126 33 1 -0.000069075 0.000196414 -0.000010431 34 7 0.000067172 -0.000251841 -0.000119725 35 1 -0.000063840 0.000012214 0.000115098 36 1 -0.000318463 0.000273974 0.000317095 37 1 -0.000192226 -0.000051545 0.000086118 38 1 0.000093823 0.000090381 0.000094868 ------------------------------------------------------------------- Cartesian Forces: Max 0.002494516 RMS 0.000791015 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003334671 RMS 0.000461498 Search for a local minimum. Step number 72 out of a maximum of 211 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 29 30 32 31 70 71 72 DE= -2.76D-04 DEPred=-4.62D-04 R= 5.97D-01 TightC=F SS= 1.41D+00 RLast= 4.45D-01 DXNew= 1.5277D+00 1.3344D+00 Trust test= 5.97D-01 RLast= 4.45D-01 DXMaxT set to 1.33D+00 ITU= 1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -1 0 ITU= 1 1 1 1 0 1 1 1 1 0 1 0 Eigenvalues --- 0.00018 0.00167 0.00287 0.00292 0.00341 Eigenvalues --- 0.00588 0.00830 0.00924 0.01152 0.01317 Eigenvalues --- 0.01440 0.01571 0.01745 0.01846 0.01931 Eigenvalues --- 0.01971 0.02174 0.02210 0.02314 0.02333 Eigenvalues --- 0.02362 0.02541 0.02699 0.02909 0.03496 Eigenvalues --- 0.03856 0.04031 0.05129 0.05293 0.05409 Eigenvalues --- 0.05590 0.05805 0.05982 0.07177 0.08079 Eigenvalues --- 0.08789 0.10033 0.12042 0.12630 0.13624 Eigenvalues --- 0.14501 0.15271 0.15650 0.15896 0.15943 Eigenvalues --- 0.15992 0.16011 0.16042 0.16234 0.16709 Eigenvalues --- 0.17487 0.18771 0.20019 0.21726 0.21960 Eigenvalues --- 0.22140 0.23064 0.23597 0.23827 0.24147 Eigenvalues --- 0.24558 0.24897 0.24959 0.25663 0.26028 Eigenvalues --- 0.27546 0.28387 0.29187 0.31119 0.31924 Eigenvalues --- 0.32787 0.33507 0.33652 0.33708 0.33863 Eigenvalues --- 0.33937 0.33973 0.34317 0.35322 0.36225 Eigenvalues --- 0.36556 0.37308 0.38139 0.38281 0.38739 Eigenvalues --- 0.38933 0.39049 0.39364 0.40480 0.41951 Eigenvalues --- 0.42531 0.42792 0.43065 0.44016 0.44472 Eigenvalues --- 0.44980 0.46883 0.48997 0.50310 0.53764 Eigenvalues --- 0.54681 0.55491 0.57421 0.57540 0.59379 Eigenvalues --- 0.65112 0.75308 1.04586 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 72 71 70 RFO step: Lambda=-1.48013810D-03. DidBck=T Rises=F RFO-DIIS coefs: -2.00000 0.42814 2.57186 Iteration 1 RMS(Cart)= 0.17153461 RMS(Int)= 0.02144677 Iteration 2 RMS(Cart)= 0.11166830 RMS(Int)= 0.00392121 Iteration 3 RMS(Cart)= 0.00848930 RMS(Int)= 0.00047624 Iteration 4 RMS(Cart)= 0.00005141 RMS(Int)= 0.00047592 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00047592 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86453 0.00035 0.00142 0.00683 0.00825 2.87277 R2 2.63325 -0.00048 -0.00114 0.00185 0.00072 2.63397 R3 2.77574 -0.00015 0.00304 0.00794 0.01097 2.78672 R4 2.03231 -0.00003 0.00053 -0.00813 -0.00760 2.02471 R5 2.04690 0.00004 0.00085 0.00125 0.00209 2.04899 R6 2.04768 -0.00014 -0.00038 0.00100 0.00062 2.04831 R7 2.04835 0.00054 0.00125 -0.00097 0.00028 2.04862 R8 1.79240 -0.00002 0.00136 0.00293 0.00429 1.79669 R9 2.59004 -0.00019 -0.00158 0.00027 -0.00142 2.58862 R10 2.42657 0.00173 0.00357 0.00188 0.00553 2.43210 R11 2.51082 0.00035 0.00114 0.00110 0.00234 2.51317 R12 2.72215 -0.00009 -0.00129 -0.00371 -0.00477 2.71737 R13 2.58423 0.00085 0.00281 -0.00603 -0.00322 2.58100 R14 2.58553 -0.00020 -0.00028 -0.00727 -0.00764 2.57789 R15 2.02382 0.00016 0.00017 0.00273 0.00290 2.02672 R16 2.64416 -0.00001 -0.00310 0.00888 0.00559 2.64975 R17 2.26566 0.00122 0.00128 -0.00220 -0.00092 2.26474 R18 2.54853 0.00000 -0.00475 -0.00884 -0.01354 2.53499 R19 1.88272 -0.00001 -0.00135 -0.00203 -0.00338 1.87934 R20 2.64392 -0.00032 -0.00605 -0.01106 -0.01710 2.62682 R21 2.57098 0.00030 -0.00194 -0.00594 -0.00792 2.56306 R22 2.62235 -0.00048 0.00016 0.00335 0.00358 2.62593 R23 2.61840 0.00047 0.00238 -0.00281 -0.00037 2.61803 R24 2.60374 0.00124 0.00348 -0.00472 -0.00118 2.60255 R25 2.61826 -0.00021 -0.00099 0.00219 0.00116 2.61942 R26 2.02890 -0.00017 0.00005 -0.00048 -0.00043 2.02847 R27 2.62078 -0.00049 -0.00324 0.00602 0.00271 2.62350 R28 2.56348 -0.00008 0.01054 0.01441 0.02496 2.58844 R29 2.61147 0.00149 0.00461 -0.00293 0.00156 2.61303 R30 2.03050 -0.00011 -0.00056 0.00091 0.00035 2.03085 R31 2.02898 -0.00002 -0.00135 -0.00454 -0.00589 2.02310 R32 2.67933 -0.00014 0.00475 0.01268 0.01743 2.69676 R33 2.88104 0.00044 0.00291 0.00636 0.00927 2.89031 R34 2.04962 0.00001 0.00081 0.00304 0.00386 2.05348 R35 2.04950 0.00000 -0.00072 -0.00614 -0.00685 2.04265 R36 2.73947 -0.00018 0.00078 -0.00339 -0.00261 2.73687 R37 2.04758 0.00007 0.00042 -0.00049 -0.00007 2.04751 R38 2.04826 0.00030 -0.00039 -0.00469 -0.00508 2.04318 R39 1.89265 0.00004 0.00030 -0.00112 -0.00082 1.89183 R40 1.89227 0.00009 0.00055 -0.00204 -0.00149 1.89078 A1 1.88560 -0.00052 0.00260 -0.01659 -0.01486 1.87074 A2 1.95660 0.00007 -0.00434 -0.01566 -0.02052 1.93608 A3 1.92009 0.00036 0.00334 0.02227 0.02554 1.94563 A4 1.91966 -0.00010 -0.00358 -0.02222 -0.02640 1.89326 A5 1.94309 0.00047 0.00067 0.03873 0.03938 1.98247 A6 1.83951 -0.00025 0.00118 -0.00517 -0.00359 1.83593 A7 1.90882 0.00016 0.00877 -0.00779 0.00091 1.90973 A8 1.91753 0.00019 -0.00123 0.00590 0.00466 1.92218 A9 1.94412 -0.00048 -0.01069 -0.01172 -0.02245 1.92167 A10 1.90119 0.00001 -0.00095 0.01012 0.00915 1.91034 A11 1.88902 0.00010 0.00248 -0.00114 0.00123 1.89025 A12 1.90250 0.00003 0.00179 0.00503 0.00685 1.90934 A13 1.91084 0.00009 0.00053 -0.00241 -0.00187 1.90897 A14 2.10843 0.00004 -0.00018 0.00070 0.00037 2.10880 A15 2.03275 0.00012 0.00105 0.00267 0.00358 2.03633 A16 2.12261 -0.00004 -0.00466 -0.00112 -0.00625 2.11635 A17 2.12770 -0.00008 0.00372 -0.00150 0.00279 2.13049 A18 2.10629 0.00012 -0.00076 0.00064 -0.00017 2.10613 A19 2.13932 -0.00051 0.00137 -0.01498 -0.01358 2.12573 A20 2.03711 0.00039 -0.00035 0.01407 0.01377 2.05089 A21 2.07976 -0.00169 -0.00396 -0.01059 -0.01530 2.06446 A22 2.08182 0.00153 0.00188 0.00949 0.01045 2.09228 A23 2.12069 0.00017 -0.00014 -0.00086 -0.00233 2.11837 A24 2.04534 0.00003 0.00096 -0.00144 -0.00084 2.04450 A25 2.14397 -0.00003 0.00087 -0.00663 -0.00560 2.13837 A26 2.09385 -0.00000 -0.00180 0.00810 0.00645 2.10031 A27 2.15276 -0.00047 -0.00193 -0.00165 -0.00427 2.14849 A28 2.09171 0.00039 -0.00075 0.00194 0.00025 2.09196 A29 2.03865 0.00009 0.00273 0.00028 0.00316 2.04181 A30 2.05141 0.00034 0.01461 0.00318 0.01427 2.06568 A31 2.11369 -0.00006 0.01080 0.00366 0.01204 2.12573 A32 2.07504 -0.00012 0.01428 0.00200 0.01276 2.08781 A33 2.06909 -0.00032 0.00390 -0.00463 0.00014 2.06922 A34 2.08670 0.00036 -0.00039 -0.00345 -0.00354 2.08317 A35 2.11412 -0.00085 -0.00224 -0.00194 -0.00481 2.10931 A36 2.08231 0.00050 0.00268 0.00569 0.00797 2.09028 A37 2.10575 0.00002 0.00760 -0.00012 0.00752 2.11327 A38 2.06552 0.00029 -0.00184 -0.00216 -0.00485 2.06067 A39 2.11165 -0.00032 -0.00561 0.00332 -0.00285 2.10880 A40 2.08016 0.00002 0.00485 -0.00642 -0.00154 2.07861 A41 2.07797 -0.00011 -0.00443 0.00532 0.00087 2.07884 A42 2.12503 0.00009 -0.00041 0.00113 0.00070 2.12573 A43 2.09716 -0.00005 0.00078 -0.01036 -0.00984 2.08732 A44 2.03980 -0.00115 0.00690 0.00418 0.01080 2.05060 A45 2.14572 0.00120 -0.00720 0.00416 -0.00328 2.14244 A46 2.10552 -0.00008 -0.00236 0.00343 0.00030 2.10582 A47 2.08575 0.00024 0.00132 0.00661 0.00738 2.09313 A48 2.09182 -0.00016 0.00106 -0.00925 -0.00871 2.08312 A49 2.08938 -0.00007 -0.00022 0.00503 0.00458 2.09396 A50 2.08399 0.00031 -0.00145 0.00333 0.00191 2.08590 A51 2.10968 -0.00024 0.00173 -0.00869 -0.00691 2.10277 A52 2.09590 -0.00333 -0.03293 0.00791 -0.02502 2.07088 A53 1.92876 0.00007 0.02229 -0.01540 0.00664 1.93540 A54 1.92301 -0.00052 -0.00306 -0.03792 -0.04094 1.88207 A55 1.86831 0.00023 -0.01093 0.01818 0.00689 1.87520 A56 1.93273 0.00090 0.00876 -0.01901 -0.01039 1.92234 A57 1.92394 -0.00064 -0.01933 0.04160 0.02201 1.94595 A58 1.88555 -0.00007 0.00077 0.01467 0.01545 1.90099 A59 1.99460 -0.00025 -0.00427 0.02339 0.01915 2.01375 A60 1.89920 -0.00000 -0.00164 -0.00723 -0.00894 1.89026 A61 1.91069 0.00042 0.01151 -0.02999 -0.01857 1.89212 A62 1.89712 0.00016 0.00226 -0.00362 -0.00132 1.89580 A63 1.89461 -0.00014 -0.00861 0.01537 0.00684 1.90145 A64 1.86315 -0.00018 0.00104 0.00093 0.00184 1.86499 A65 1.95408 -0.00008 -0.00271 0.00968 0.00691 1.96098 A66 1.95011 -0.00004 -0.00016 0.00279 0.00256 1.95267 A67 1.88024 0.00015 0.00056 0.01528 0.01573 1.89597 D1 1.02888 0.00029 0.02577 0.03379 0.05951 1.08839 D2 3.11481 0.00052 0.02926 0.04500 0.07419 -3.09419 D3 -1.05844 0.00036 0.02374 0.04761 0.07124 -0.98720 D4 -3.13633 -0.00014 0.02033 -0.01499 0.00552 -3.13081 D5 -1.05041 0.00008 0.02382 -0.00379 0.02020 -1.03021 D6 1.05953 -0.00007 0.01829 -0.00117 0.01725 1.07678 D7 -1.09551 -0.00018 0.02126 -0.01677 0.00443 -1.09107 D8 0.99042 0.00005 0.02475 -0.00557 0.01912 1.00953 D9 3.10035 -0.00010 0.01923 -0.00295 0.01616 3.11652 D10 -2.89314 -0.00036 0.00096 -0.04495 -0.04388 -2.93702 D11 1.24933 -0.00005 0.00685 -0.00127 0.00525 1.25458 D12 -0.78301 0.00004 0.00721 -0.00445 0.00299 -0.78002 D13 -1.25213 -0.00008 -0.10513 -0.04385 -0.14916 -1.40130 D14 1.84420 -0.00000 -0.14599 -0.09215 -0.23833 1.60587 D15 0.84614 -0.00076 -0.10711 -0.09027 -0.19716 0.64898 D16 -2.34071 -0.00068 -0.14798 -0.13857 -0.28633 -2.62704 D17 2.94244 -0.00040 -0.10753 -0.05900 -0.16655 2.77589 D18 -0.24441 -0.00032 -0.14839 -0.10730 -0.25572 -0.50013 D19 -0.00753 0.00026 0.05331 0.01151 0.06487 0.05734 D20 -3.14138 0.00001 0.04430 0.00673 0.05132 -3.09007 D21 0.00055 0.00000 -0.00755 0.01409 0.00643 0.00698 D22 -3.12816 -0.00039 -0.01378 -0.04039 -0.05407 3.10096 D23 -0.01541 0.00018 0.01292 -0.00383 0.00920 -0.00622 D24 -3.12324 0.00014 0.00213 0.00581 0.00814 -3.11510 D25 3.10898 0.00003 0.02089 -0.00044 0.02055 3.12953 D26 0.00115 -0.00001 0.01011 0.00919 0.01949 0.02064 D27 0.01120 -0.00023 -0.02721 -0.01844 -0.04575 -0.03455 D28 3.14027 0.00015 -0.02116 0.03452 0.01311 -3.12980 D29 -3.11313 -0.00008 -0.03516 -0.02184 -0.05711 3.11295 D30 0.01594 0.00031 -0.02911 0.03111 0.00175 0.01769 D31 2.97952 -0.00004 0.15257 -0.05318 0.09926 3.07878 D32 -0.18021 -0.00020 0.16097 -0.04956 0.11124 -0.06898 D33 3.10428 0.00019 -0.00778 -0.01970 -0.02689 3.07739 D34 0.00899 0.00007 0.03395 0.02944 0.06334 0.07233 D35 -0.06916 0.00021 0.00242 -0.02932 -0.02638 -0.09554 D36 3.11873 0.00009 0.04415 0.01982 0.06385 -3.10060 D37 -3.09220 -0.00033 -0.02529 0.01632 -0.00841 -3.10060 D38 0.04189 -0.00010 -0.01654 0.02089 0.00478 0.04667 D39 0.00304 -0.00030 -0.06732 -0.03340 -0.10073 -0.09769 D40 3.13713 -0.00006 -0.05857 -0.02884 -0.08754 3.04958 D41 -0.17011 0.00062 0.07092 0.06975 0.14075 -0.02936 D42 -2.99725 0.00006 -0.11541 0.03804 -0.07769 -3.07495 D43 2.98354 0.00025 0.06510 0.01878 0.08393 3.06747 D44 0.15640 -0.00031 -0.12122 -0.01293 -0.13451 0.02189 D45 -0.16574 0.00022 0.14053 0.01547 0.15603 -0.00971 D46 2.98640 0.00013 0.13153 -0.01772 0.11412 3.10053 D47 -2.98873 -0.00043 -0.04828 -0.01688 -0.06537 -3.05410 D48 0.16341 -0.00052 -0.05728 -0.05006 -0.10728 0.05613 D49 0.17267 0.00013 -0.14237 0.05092 -0.09122 0.08145 D50 -2.99333 0.00008 -0.13435 0.09905 -0.03499 -3.02832 D51 -0.00572 -0.00016 -0.00357 -0.03472 -0.03815 -0.04387 D52 -3.12226 -0.00011 -0.01185 -0.08406 -0.09591 3.06502 D53 3.12551 -0.00008 0.00525 -0.00219 0.00322 3.12873 D54 0.00897 -0.00003 -0.00302 -0.05152 -0.05454 -0.04557 D55 3.13776 -0.00007 0.00522 0.06995 0.07517 -3.07025 D56 -0.03698 0.00003 0.02621 0.00386 0.02986 -0.00713 D57 0.00669 -0.00015 -0.00375 0.03690 0.03316 0.03986 D58 3.11514 -0.00006 0.01725 -0.02919 -0.01215 3.10298 D59 -3.12907 0.00018 -0.00255 -0.03569 -0.03826 3.11585 D60 0.01980 0.00005 -0.00468 -0.03922 -0.04397 -0.02418 D61 -0.01197 0.00014 0.00564 0.01256 0.01797 0.00600 D62 3.13690 -0.00000 0.00351 0.00903 0.01226 -3.13403 D63 -0.00068 -0.00005 -0.00150 0.04152 0.03994 0.03925 D64 -3.12796 -0.00016 -0.00247 -0.02251 -0.02534 3.12989 D65 3.13343 0.00010 0.00067 0.04516 0.04581 -3.10395 D66 0.00616 -0.00001 -0.00029 -0.01886 -0.01947 -0.01331 D67 -0.01911 0.00024 0.00777 0.01603 0.02382 0.00471 D68 3.10527 0.00029 0.01140 -0.00585 0.00549 3.11076 D69 -3.12547 0.00019 -0.01470 0.08630 0.07136 -3.05411 D70 -0.00109 0.00024 -0.01106 0.06442 0.05303 0.05194 D71 2.15111 0.00081 -0.34868 0.04280 -0.30573 1.84538 D72 -1.02464 0.00088 -0.32696 -0.02560 -0.35271 -1.37735 D73 0.01614 -0.00014 -0.00514 -0.05571 -0.06089 -0.04475 D74 -3.10798 -0.00019 -0.00880 -0.03363 -0.04247 3.13274 D75 -3.13982 -0.00002 -0.00417 0.00867 0.00415 -3.13567 D76 0.01924 -0.00008 -0.00783 0.03075 0.02257 0.04181 D77 2.00750 0.00094 -0.11971 0.02603 -0.09357 1.91393 D78 -0.13405 0.00011 -0.14409 0.08629 -0.05798 -0.19203 D79 -2.18022 0.00034 -0.13721 0.07868 -0.05845 -2.23867 D80 3.04785 0.00006 -0.00693 0.04540 0.03861 3.08645 D81 0.92404 0.00003 -0.00574 0.03955 0.03399 0.95802 D82 -1.10620 0.00002 -0.01248 0.05915 0.04671 -1.05949 D83 -1.09948 0.00006 0.01095 -0.02626 -0.01533 -1.11480 D84 3.05990 0.00003 0.01214 -0.03211 -0.01995 3.03995 D85 1.02966 0.00002 0.00540 -0.01250 -0.00722 1.02244 D86 0.98611 0.00014 0.00501 0.00665 0.01160 0.99771 D87 -1.13770 0.00010 0.00620 0.00080 0.00698 -1.13072 D88 3.11525 0.00009 -0.00054 0.02041 0.01971 3.13495 D89 1.02726 0.00018 0.01975 0.01343 0.03323 1.06049 D90 -1.08362 0.00008 0.02104 -0.01509 0.00594 -1.07767 D91 -3.13097 0.00012 0.01641 0.01727 0.03373 -3.09725 D92 1.04134 0.00002 0.01770 -0.01125 0.00644 1.04778 D93 -1.11066 -0.00008 0.01422 0.02468 0.03889 -1.07177 D94 3.06165 -0.00019 0.01552 -0.00384 0.01161 3.07326 Item Value Threshold Converged? Maximum Force 0.003335 0.000450 NO RMS Force 0.000461 0.000300 NO Maximum Displacement 1.119366 0.001800 NO RMS Displacement 0.258968 0.001200 NO Predicted change in Energy=-4.817970D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 7.031592 -5.525052 2.407727 2 6 0 6.939308 -5.903316 3.877227 3 8 0 6.706444 -6.661286 1.668787 4 7 0 5.504160 -2.171415 1.875925 5 6 0 3.842472 -3.881514 1.631346 6 6 0 4.766020 -4.810383 1.861397 7 7 0 6.066819 -4.460150 2.076309 8 6 0 6.458599 -3.115697 2.147664 9 1 0 7.992941 -5.117756 2.167133 10 1 0 7.664971 -6.678651 4.096156 11 1 0 7.137522 -5.037517 4.498499 12 1 0 5.951165 -6.288726 4.101441 13 1 0 6.927470 -6.517418 0.755330 14 6 0 4.288080 -2.514330 1.631053 15 8 0 7.587200 -2.828233 2.430340 16 7 0 3.359131 -1.571339 1.413487 17 1 0 4.528982 -5.856343 1.856483 18 8 0 2.539378 -4.219528 1.400860 19 1 0 3.632149 -0.616869 1.472499 20 6 0 2.020182 -1.892456 1.222844 21 6 0 1.629417 -3.225766 1.245965 22 6 0 0.300230 -3.573365 1.150315 23 6 0 1.069471 -0.900070 1.047759 24 6 0 -0.650610 -2.572879 1.022597 25 1 0 0.028652 -4.611489 1.178150 26 6 0 -0.271213 -1.245476 0.944703 27 8 0 1.499497 0.400048 1.078793 28 1 0 -1.690612 -2.829482 0.936073 29 1 0 -1.007468 -0.475625 0.837964 30 6 0 1.581231 1.123237 -0.148736 31 6 0 0.499838 2.202585 -0.218891 32 1 0 1.455059 0.413720 -0.962051 33 1 0 2.572177 1.550998 -0.207380 34 7 0 0.538672 3.044580 -1.396631 35 1 0 0.589154 2.831315 0.658993 36 1 0 -0.466860 1.721570 -0.162991 37 1 0 0.419225 2.522226 -2.242273 38 1 0 1.393557 3.560851 -1.457867 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.520207 0.000000 3 O 1.393837 2.346476 0.000000 4 N 3.723270 4.471234 4.652669 0.000000 5 C 3.670759 4.326899 3.991350 2.396970 0.000000 6 C 2.437631 3.159312 2.688529 2.740294 1.329911 7 N 1.474666 2.467239 2.328131 2.365385 2.341054 8 C 2.490169 3.315612 3.586356 1.369841 2.774379 9 H 1.071433 2.156773 2.070243 3.867784 4.363686 10 H 2.140736 1.084279 2.609827 5.469342 5.339547 11 H 2.149474 1.083916 3.290854 4.214298 4.518215 12 H 2.149230 1.084085 2.574307 4.701594 4.042602 13 H 1.930298 3.181745 0.950765 4.708427 4.151218 14 C 4.146628 4.853816 4.800745 1.287014 1.437971 15 O 2.753551 3.459679 4.005993 2.253407 3.971245 16 N 5.487014 6.136261 6.097314 2.274883 2.370229 17 H 2.583927 3.145677 2.329057 3.811829 2.102839 18 O 4.785202 5.322303 4.837190 3.634610 1.365808 19 H 6.043270 6.683302 6.784157 2.466534 3.275267 20 C 6.301899 6.879719 6.700870 3.555621 2.728363 21 C 5.984972 6.502903 6.144736 4.064743 2.340114 22 C 7.120491 7.545997 7.130474 5.438094 3.588011 23 C 7.667259 8.215433 8.084105 4.687072 4.113285 24 C 8.345665 8.766274 8.441497 6.226599 4.719203 25 H 7.168516 7.530670 7.002521 6.035067 3.909407 26 C 8.589887 9.071206 8.862449 5.922793 4.933820 27 O 8.214435 8.783801 8.793340 4.825471 4.911885 28 H 9.247091 9.621556 9.259057 7.285679 5.674961 29 H 9.622232 10.091986 9.922556 6.808404 5.979252 30 C 8.968928 9.710293 9.495788 5.508480 5.773165 31 C 10.453673 11.133309 10.984238 6.968742 7.184207 32 H 8.816015 9.664395 9.195328 5.579628 5.556481 33 H 8.763312 9.556288 9.383697 5.176200 5.874244 34 N 11.404812 12.200268 11.901346 7.910265 8.249516 35 H 10.695416 11.268329 11.338006 7.117971 7.522740 36 H 10.740060 11.371612 11.184095 7.413878 7.292772 37 H 11.406339 12.286151 11.796712 8.052725 8.229910 38 H 11.370307 12.197911 11.937119 7.801930 8.421949 6 7 8 9 10 6 C 0.000000 7 N 1.364159 0.000000 8 C 2.412205 1.402190 0.000000 9 H 3.255913 2.037312 2.522464 0.000000 10 H 4.109561 3.399356 4.236342 2.503016 0.000000 11 H 3.553860 2.710491 3.111391 2.484642 1.770141 12 H 2.933917 2.730976 3.760698 3.046567 1.757612 13 H 2.968033 2.591922 3.705420 2.255542 3.425058 14 C 2.356554 2.673646 2.310775 4.559737 5.900991 15 O 3.494520 2.258329 1.198450 2.340046 4.196035 16 N 3.559686 4.014491 3.539881 5.883642 7.198722 17 H 1.072494 2.088688 3.364423 3.555422 3.940400 18 O 2.349284 3.599579 4.139620 5.579905 6.291550 19 H 4.361474 4.589446 3.832598 6.305315 7.739019 20 C 4.057298 4.867928 4.695866 6.853327 7.938969 21 C 3.567638 4.680140 4.913875 6.702433 7.514912 22 C 4.688190 5.907402 6.255372 7.911818 8.518227 23 C 5.442153 6.221380 5.929713 8.183906 9.283606 24 C 5.920294 7.056624 7.218121 9.082804 9.770005 25 H 4.790515 6.106476 6.672448 8.041410 8.432157 26 C 6.238798 7.196201 7.087680 9.207884 10.120971 27 O 6.199292 6.743663 6.172166 8.590428 9.860300 28 H 6.816765 8.008555 8.243755 10.026111 10.598544 29 H 7.291824 8.213128 8.026671 10.213884 11.149195 30 C 7.027898 7.499702 6.857896 9.242470 10.765707 31 C 8.468153 8.980604 8.330158 10.743699 12.199799 32 H 6.798938 7.365770 6.867497 9.117725 10.698139 33 H 7.039883 7.318583 6.513720 8.916012 10.591699 34 N 9.496613 9.946994 9.249680 11.614227 13.247492 35 H 8.791332 9.229250 8.487254 10.967145 12.341828 36 H 8.610899 9.269147 8.757868 11.125380 12.443099 37 H 9.460543 9.964890 9.355841 11.626408 13.316630 38 H 9.616058 9.933088 9.123092 11.489591 13.229709 11 12 13 14 15 11 H 0.000000 12 H 1.769357 0.000000 13 H 4.030576 3.493127 0.000000 14 C 4.765296 4.807779 4.874217 0.000000 15 O 3.059481 4.176626 4.104995 3.409045 0.000000 16 N 5.983973 6.016434 6.134322 1.341459 4.526626 17 H 3.802000 2.692471 2.720717 3.358259 4.341826 18 O 5.604231 4.818196 4.995234 2.453294 5.336295 19 H 6.402066 6.667768 6.796319 2.013887 4.631417 20 C 6.841674 6.562480 6.759461 2.386781 5.772817 21 C 6.648356 6.017721 6.256601 2.779014 6.087360 22 C 7.752590 6.929314 7.262491 4.153987 7.435968 23 C 8.114636 7.886287 8.121347 3.647672 6.936147 24 C 8.877575 8.177422 8.547404 4.976374 8.361128 25 H 7.857624 6.814317 7.169730 4.769268 7.866360 26 C 9.049774 8.609144 8.924700 4.782073 8.152723 27 O 8.546861 8.584489 8.798798 4.071214 7.022009 28 H 9.772525 8.965638 9.375760 6.027194 9.397373 29 H 10.027524 9.636649 9.973632 5.729584 9.052003 30 C 9.509156 9.596746 9.369056 4.870993 7.637893 31 C 10.896407 10.976547 10.876672 6.326322 9.086157 32 H 9.582483 9.527681 8.996519 4.829458 7.721511 33 H 9.294956 9.562676 9.219259 4.780277 7.161403 34 N 11.984059 12.109273 11.699550 7.357065 9.940694 35 H 10.933501 11.125500 11.295235 6.572889 9.172830 36 H 11.191129 11.114912 11.108571 6.615957 9.606974 37 H 12.154145 12.185153 11.535079 7.438923 10.091610 38 H 11.933288 12.193928 11.708712 7.404560 9.710807 16 17 18 19 20 16 N 0.000000 17 H 4.463861 0.000000 18 O 2.772194 2.616348 0.000000 19 H 0.994502 5.329525 3.765426 0.000000 20 C 1.390052 4.733706 2.390924 2.070722 0.000000 21 C 2.399395 3.962341 1.356313 3.296755 1.389584 22 C 3.665275 4.857263 2.343946 4.466134 2.406023 23 C 2.413898 6.098106 3.647480 2.613030 1.385402 24 C 4.151373 6.189077 3.609786 4.729737 2.763368 25 H 4.515526 4.718343 2.550877 5.387839 3.370656 26 C 3.674962 6.718133 4.117340 3.988728 2.397173 27 O 2.730682 6.994641 4.746111 2.395272 2.355300 28 H 5.225968 6.977993 4.476725 5.789230 3.838000 29 H 4.538612 7.787284 5.187849 4.684937 3.364849 30 C 3.586392 7.837389 5.644859 3.140483 3.341903 31 C 5.008264 9.245944 6.930141 4.541089 4.599935 32 H 3.634437 7.530393 5.312822 3.424744 3.226697 33 H 3.604927 7.934564 5.990533 2.940269 3.769299 34 N 6.095774 10.282594 8.037167 5.586387 5.781941 35 H 5.255987 9.614136 7.353103 4.670287 4.967875 36 H 5.288359 9.298466 6.839572 4.994497 4.600772 37 H 6.226147 10.192660 7.951020 5.828922 5.836053 38 H 6.200608 10.464193 8.367767 5.572404 6.108800 21 22 23 24 25 21 C 0.000000 22 C 1.377212 0.000000 23 C 2.400352 2.783659 0.000000 24 C 2.382158 1.386138 2.399501 0.000000 25 H 2.118319 1.073420 3.856804 2.154419 0.000000 26 C 2.761286 2.405803 1.388294 1.382754 3.387397 27 O 3.631990 4.151068 1.369741 3.669389 5.223864 28 H 3.357926 2.136050 3.369445 1.074679 2.487975 29 H 3.831828 3.376926 2.130221 2.135396 4.277224 30 C 4.567421 5.038508 2.405674 4.473747 6.087545 31 C 5.734870 5.939374 3.399316 5.066545 6.971753 32 H 4.260468 4.657528 2.431884 4.158418 5.645158 33 H 5.081189 5.767510 3.137074 5.376389 6.809218 34 N 6.891319 7.095138 4.670873 6.230803 8.093516 35 H 6.173727 6.429992 3.782205 5.556486 7.481912 36 H 5.554788 5.509041 3.270966 4.458888 6.492443 37 H 6.831675 6.977108 4.791580 6.145244 7.920967 38 H 7.309207 7.674309 5.126696 6.924880 8.694750 26 27 28 29 30 26 C 0.000000 27 O 2.420980 0.000000 28 H 2.126932 4.541699 0.000000 29 H 1.070577 2.666398 2.452948 0.000000 30 C 3.199681 1.427063 5.244593 3.198640 0.000000 31 C 3.719892 2.435660 5.608361 3.249880 1.529485 32 H 3.060827 2.041373 4.900661 3.177268 1.086654 33 H 4.151196 2.032134 6.218316 4.244267 1.080922 34 N 4.954023 3.747594 6.701927 4.447000 2.517088 35 H 4.176372 2.629832 6.108905 3.676558 2.134051 36 H 3.173110 2.674885 4.839172 2.474234 2.133748 37 H 4.982881 4.086576 6.572220 4.528843 2.773144 38 H 5.625352 4.054201 7.488618 5.227705 2.773267 31 32 33 34 35 31 C 0.000000 32 H 2.159808 0.000000 33 H 2.172391 1.763770 0.000000 34 N 1.448287 2.819584 2.789309 0.000000 35 H 1.083494 3.036831 2.514397 2.067274 0.000000 36 H 1.081206 2.458199 3.044144 2.069618 1.738492 37 H 2.050059 2.675392 3.117575 1.001115 2.922628 38 H 2.044182 3.186542 2.644310 1.000556 2.379156 36 37 38 36 H 0.000000 37 H 2.397835 0.000000 38 H 2.919043 1.625840 0.000000 Stoichiometry C14H16N4O4 Framework group C1[X(C14H16N4O4)] Deg. of freedom 108 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.885994 -0.367019 0.287217 2 6 0 5.484242 0.080455 -1.036753 3 8 0 5.219225 0.597506 1.236653 4 7 0 1.438523 -1.660086 -0.265644 5 6 0 1.374605 0.696292 0.168938 6 6 0 2.696687 0.704581 0.312788 7 7 0 3.416177 -0.448933 0.200229 8 6 0 2.803764 -1.659707 -0.153486 9 1 0 5.207255 -1.355103 0.548845 10 1 0 6.564155 0.121752 -0.948757 11 1 0 5.212408 -0.614539 -1.822860 12 1 0 5.125325 1.071050 -1.291982 13 1 0 5.021126 0.266411 2.105610 14 6 0 0.764077 -0.574426 -0.114415 15 8 0 3.465727 -2.641356 -0.339101 16 7 0 -0.567724 -0.587712 -0.274545 17 1 0 3.233789 1.602337 0.549002 18 8 0 0.641019 1.841670 0.292994 19 1 0 -1.003696 -1.442962 -0.534372 20 6 0 -1.326242 0.574624 -0.197917 21 6 0 -0.694372 1.784489 0.062676 22 6 0 -1.402039 2.965964 0.056431 23 6 0 -2.694345 0.545808 -0.414254 24 6 0 -2.762510 2.935397 -0.207318 25 1 0 -0.884856 3.885490 0.254484 26 6 0 -3.413446 1.733348 -0.415571 27 8 0 -3.261912 -0.664533 -0.712806 28 1 0 -3.329766 3.848167 -0.204909 29 1 0 -4.465816 1.712427 -0.611062 30 6 0 -4.031564 -1.325567 0.290777 31 6 0 -5.518740 -1.313507 -0.066275 32 1 0 -3.868317 -0.806278 1.231259 33 1 0 -3.653150 -2.334393 0.377180 34 7 0 -6.383756 -2.022825 0.853590 35 1 0 -5.635227 -1.745028 -1.053280 36 1 0 -5.845522 -0.285041 -0.133188 37 1 0 -6.350385 -1.641424 1.778604 38 1 0 -6.159009 -2.996656 0.901065 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6190360 0.1324002 0.1134378 Standard basis: 6-31G(d) (6D, 7F) There are 362 symmetry adapted cartesian basis functions of A symmetry. There are 362 symmetry adapted basis functions of A symmetry. 362 basis functions, 680 primitive gaussians, 362 cartesian basis functions 80 alpha electrons 80 beta electrons nuclear repulsion energy 1792.8992579034 Hartrees. NAtoms= 38 NActive= 38 NUniq= 38 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 362 RedAO= T EigKep= 2.96D-04 NBF= 362 NBsUse= 362 1.00D-06 EigRej= -1.00D+00 NBFU= 362 Initial guess from the checkpoint file: "gau.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999994 0.000157 -0.000715 -0.003320 Ang= 0.39 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1056.70194516 A.U. after 16 cycles NFock= 16 Conv=0.63D-08 -V/T= 2.0014 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.013408425 0.000603323 0.005850658 2 6 0.004113486 0.000415929 -0.002186472 3 8 0.008355729 0.002615435 -0.003234943 4 7 -0.000297840 -0.000680459 -0.001777895 5 6 0.003261768 -0.000732971 -0.000443655 6 6 -0.005499629 0.000894254 -0.001943640 7 7 0.002281775 0.002410756 0.000927611 8 6 -0.003715608 -0.000535414 -0.002645640 9 1 0.005219396 -0.002081852 -0.001819147 10 1 -0.000127513 0.000704315 0.000808459 11 1 0.000198491 -0.000934004 -0.000512095 12 1 -0.000273875 0.000248891 0.000157575 13 1 -0.000133087 -0.001245143 0.001697865 14 6 0.003114894 -0.002147397 0.007558370 15 8 0.003063750 -0.004634710 0.000942838 16 7 0.002859878 0.003367006 -0.005120865 17 1 0.001303098 0.001728422 0.001074589 18 8 0.000289635 -0.001996862 -0.001708255 19 1 0.000200077 0.001201631 0.000895039 20 6 -0.002868575 -0.001203031 -0.000108511 21 6 -0.003254209 0.002384369 0.003689248 22 6 -0.001832302 0.001684023 -0.000836619 23 6 -0.001705344 0.004685656 0.002927827 24 6 0.000148120 -0.000501475 -0.007427780 25 1 0.000084109 -0.000034111 0.000939642 26 6 0.002607936 0.001607424 0.001987989 27 8 -0.001479792 -0.002977139 -0.001123014 28 1 0.000325832 -0.000592922 0.001341283 29 1 -0.001161379 0.002221941 0.000383208 30 6 -0.007979399 -0.010612733 -0.002512433 31 6 0.004206701 -0.000566500 0.004302913 32 1 0.002852223 0.003561787 -0.002167094 33 1 0.001322765 0.001636023 0.000207488 34 7 -0.000587484 -0.001303986 0.001188300 35 1 -0.000691933 0.000514696 0.000239548 36 1 -0.002393036 0.000602625 -0.000598438 37 1 0.001120670 -0.000052209 0.000024989 38 1 0.000479097 -0.000255586 -0.000978944 ------------------------------------------------------------------- Cartesian Forces: Max 0.013408425 RMS 0.003027766 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009993616 RMS 0.002114914 Search for a local minimum. Step number 73 out of a maximum of 211 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 29 30 32 31 70 71 73 72 DE= 2.56D-03 DEPred=-4.82D-04 R=-5.31D+00 Trust test=-5.31D+00 RLast= 8.89D-01 DXMaxT set to 6.67D-01 ITU= -1 1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -1 ITU= 0 1 1 1 1 0 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00009 0.00184 0.00291 0.00320 0.00542 Eigenvalues --- 0.00597 0.00863 0.00994 0.01147 0.01439 Eigenvalues --- 0.01543 0.01611 0.01846 0.01905 0.01942 Eigenvalues --- 0.01999 0.02174 0.02192 0.02314 0.02334 Eigenvalues --- 0.02377 0.02572 0.02697 0.02875 0.03518 Eigenvalues --- 0.03766 0.03929 0.05268 0.05438 0.05597 Eigenvalues --- 0.05674 0.05716 0.06985 0.07433 0.08228 Eigenvalues --- 0.08912 0.10258 0.12163 0.12696 0.13382 Eigenvalues --- 0.14566 0.15660 0.15811 0.15899 0.15985 Eigenvalues --- 0.15996 0.16014 0.16041 0.16259 0.16880 Eigenvalues --- 0.17537 0.18532 0.20353 0.21496 0.22138 Eigenvalues --- 0.22508 0.23582 0.23765 0.23881 0.24429 Eigenvalues --- 0.24844 0.24963 0.25304 0.25938 0.26403 Eigenvalues --- 0.27433 0.29032 0.30538 0.31271 0.32308 Eigenvalues --- 0.32710 0.33529 0.33658 0.33713 0.33868 Eigenvalues --- 0.33956 0.34064 0.34373 0.35533 0.36239 Eigenvalues --- 0.36863 0.37647 0.38295 0.38342 0.38766 Eigenvalues --- 0.38947 0.39061 0.39401 0.41091 0.41993 Eigenvalues --- 0.42603 0.42810 0.43067 0.44028 0.44477 Eigenvalues --- 0.45359 0.47557 0.50179 0.52264 0.53540 Eigenvalues --- 0.54509 0.55619 0.57362 0.57675 0.59390 Eigenvalues --- 0.64500 0.75295 1.06183 RFO step: Lambda=-4.16782599D-04 EMin= 8.73385944D-05 Quartic linear search produced a step of -0.91133. Iteration 1 RMS(Cart)= 0.22648893 RMS(Int)= 0.04006640 Iteration 2 RMS(Cart)= 0.13556872 RMS(Int)= 0.01728791 Iteration 3 RMS(Cart)= 0.09091558 RMS(Int)= 0.00387716 Iteration 4 RMS(Cart)= 0.00771765 RMS(Int)= 0.00098464 Iteration 5 RMS(Cart)= 0.00003830 RMS(Int)= 0.00098456 Iteration 6 RMS(Cart)= 0.00000000 RMS(Int)= 0.00098456 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87277 -0.00202 -0.00751 0.00129 -0.00623 2.86655 R2 2.63397 -0.00222 -0.00065 -0.00234 -0.00299 2.63098 R3 2.78672 0.00252 -0.01000 0.00198 -0.00802 2.77869 R4 2.02471 0.00430 0.00693 0.00147 0.00840 2.03311 R5 2.04899 -0.00043 -0.00191 -0.00058 -0.00249 2.04650 R6 2.04831 -0.00100 -0.00057 -0.00107 -0.00163 2.04667 R7 2.04862 0.00019 -0.00025 0.00093 0.00068 2.04930 R8 1.79669 -0.00185 -0.00391 -0.00077 -0.00468 1.79201 R9 2.58862 0.00005 0.00129 -0.00023 0.00133 2.58995 R10 2.43210 0.00001 -0.00504 0.00201 -0.00321 2.42890 R11 2.51317 0.00062 -0.00213 0.00083 -0.00157 2.51160 R12 2.71737 0.00104 0.00435 -0.00066 0.00310 2.72047 R13 2.58100 0.00410 0.00294 0.00284 0.00510 2.58610 R14 2.57789 0.00387 0.00696 -0.00104 0.00609 2.58397 R15 2.02672 -0.00198 -0.00264 -0.00049 -0.00313 2.02359 R16 2.64975 -0.00599 -0.00510 -0.00040 -0.00506 2.64470 R17 2.26474 0.00200 0.00084 0.00606 0.00690 2.27164 R18 2.53499 0.00513 0.01234 0.00263 0.01552 2.55051 R19 1.87934 0.00126 0.00308 0.00062 0.00370 1.88304 R20 2.62682 0.00633 0.01559 0.00395 0.02015 2.64697 R21 2.56306 0.00446 0.00722 0.00398 0.01072 2.57378 R22 2.62593 -0.00107 -0.00327 -0.00328 -0.00687 2.61907 R23 2.61803 0.00073 0.00034 0.00338 0.00351 2.62154 R24 2.60255 0.00183 0.00108 0.00341 0.00424 2.60680 R25 2.61942 0.00002 -0.00106 -0.00193 -0.00277 2.61665 R26 2.02847 0.00004 0.00039 -0.00063 -0.00024 2.02823 R27 2.62350 -0.00283 -0.00247 -0.00168 -0.00391 2.61959 R28 2.58844 -0.00999 -0.02274 -0.00857 -0.03131 2.55712 R29 2.61303 0.00013 -0.00142 0.00340 0.00243 2.61545 R30 2.03085 -0.00028 -0.00031 -0.00003 -0.00035 2.03050 R31 2.02310 0.00236 0.00536 0.00156 0.00692 2.03002 R32 2.69676 -0.00312 -0.01589 -0.00439 -0.02028 2.67648 R33 2.89031 -0.00245 -0.00845 0.00063 -0.00781 2.88249 R34 2.05348 -0.00103 -0.00351 -0.00043 -0.00395 2.04953 R35 2.04265 0.00185 0.00624 0.00036 0.00661 2.04925 R36 2.73687 -0.00110 0.00238 -0.00109 0.00129 2.73815 R37 2.04751 0.00044 0.00007 0.00003 0.00010 2.04761 R38 2.04318 0.00184 0.00463 0.00185 0.00648 2.04966 R39 1.89183 -0.00013 0.00075 -0.00030 0.00045 1.89228 R40 1.89078 0.00034 0.00136 -0.00017 0.00119 1.89196 A1 1.87074 0.00131 0.01355 -0.00176 0.01179 1.88253 A2 1.93608 0.00030 0.01870 0.00138 0.02011 1.95619 A3 1.94563 -0.00113 -0.02327 0.00066 -0.02261 1.92302 A4 1.89326 0.00329 0.02405 0.00208 0.02618 1.91944 A5 1.98247 -0.00381 -0.03589 0.00105 -0.03483 1.94764 A6 1.83593 0.00016 0.00327 -0.00325 0.00001 1.83594 A7 1.90973 0.00118 -0.00083 -0.00275 -0.00354 1.90618 A8 1.92218 -0.00023 -0.00425 0.00358 -0.00068 1.92150 A9 1.92167 -0.00002 0.02046 -0.00134 0.01913 1.94080 A10 1.91034 -0.00073 -0.00834 0.00136 -0.00697 1.90337 A11 1.89025 -0.00018 -0.00112 -0.00085 -0.00191 1.88834 A12 1.90934 -0.00003 -0.00624 -0.00005 -0.00632 1.90302 A13 1.90897 0.00145 0.00171 0.00257 0.00428 1.91325 A14 2.10880 -0.00058 -0.00034 -0.00016 -0.00152 2.10729 A15 2.03633 -0.00073 -0.00326 0.00084 -0.00189 2.03444 A16 2.11635 0.00114 0.00570 0.00099 0.00948 2.12584 A17 2.13049 -0.00041 -0.00254 -0.00192 -0.00808 2.12241 A18 2.10613 -0.00037 0.00015 0.00053 -0.00022 2.10590 A19 2.12573 0.00129 0.01238 -0.00448 0.00833 2.13406 A20 2.05089 -0.00092 -0.01255 0.00379 -0.00831 2.04257 A21 2.06446 0.00954 0.01394 0.00360 0.01760 2.08206 A22 2.09228 -0.00919 -0.00953 -0.00252 -0.01200 2.08027 A23 2.11837 -0.00033 0.00212 -0.00041 0.00148 2.11984 A24 2.04450 0.00201 0.00077 0.00171 0.00241 2.04691 A25 2.13837 0.00496 0.00511 0.00200 0.00713 2.14550 A26 2.10031 -0.00697 -0.00588 -0.00371 -0.00956 2.09074 A27 2.14849 0.00004 0.00389 -0.00100 0.00319 2.15169 A28 2.09196 0.00061 -0.00023 0.00094 0.00304 2.09500 A29 2.04181 -0.00057 -0.00288 -0.00021 -0.00531 2.03650 A30 2.06568 0.00006 -0.01301 -0.00080 -0.01765 2.04804 A31 2.12573 -0.00020 -0.01097 -0.00237 -0.02019 2.10554 A32 2.08781 0.00010 -0.01163 -0.00317 -0.01839 2.06942 A33 2.06922 0.00164 -0.00012 -0.00241 -0.00969 2.05953 A34 2.08317 0.00071 0.00322 0.00168 0.00274 2.08591 A35 2.10931 0.00115 0.00438 -0.00250 0.00394 2.11325 A36 2.09028 -0.00185 -0.00727 0.00079 -0.00628 2.08401 A37 2.11327 -0.00118 -0.00685 -0.00313 -0.01339 2.09988 A38 2.06067 0.00196 0.00442 0.00176 0.00862 2.06930 A39 2.10880 -0.00073 0.00260 0.00166 0.00483 2.11363 A40 2.07861 0.00112 0.00141 -0.00265 -0.00184 2.07677 A41 2.07884 -0.00074 -0.00079 0.00151 0.00102 2.07986 A42 2.12573 -0.00038 -0.00063 0.00115 0.00082 2.12654 A43 2.08732 0.00344 0.00897 -0.00139 0.00716 2.09448 A44 2.05060 -0.00126 -0.00984 -0.01121 -0.02066 2.02993 A45 2.14244 -0.00206 0.00299 0.01200 0.01538 2.15782 A46 2.10582 -0.00048 -0.00028 0.00175 0.00168 2.10750 A47 2.09313 -0.00049 -0.00673 0.00129 -0.00538 2.08775 A48 2.08312 0.00105 0.00793 -0.00319 0.00480 2.08792 A49 2.09396 -0.00141 -0.00418 -0.00002 -0.00408 2.08989 A50 2.08590 -0.00001 -0.00174 0.00478 0.00297 2.08887 A51 2.10277 0.00144 0.00630 -0.00468 0.00154 2.10431 A52 2.07088 -0.00310 0.02280 0.01077 0.03357 2.10445 A53 1.93540 -0.00333 -0.00605 -0.00580 -0.01179 1.92362 A54 1.88207 0.00431 0.03731 -0.00149 0.03590 1.91797 A55 1.87520 0.00033 -0.00628 0.00203 -0.00427 1.87092 A56 1.92234 0.00105 0.00947 0.00267 0.01228 1.93462 A57 1.94595 -0.00115 -0.02006 0.00386 -0.01618 1.92977 A58 1.90099 -0.00103 -0.01408 -0.00142 -0.01548 1.88552 A59 2.01375 -0.00445 -0.01745 0.00032 -0.01714 1.99662 A60 1.89026 0.00170 0.00815 -0.00020 0.00797 1.89822 A61 1.89212 0.00255 0.01692 -0.00105 0.01591 1.90803 A62 1.89580 0.00120 0.00121 0.00031 0.00150 1.89730 A63 1.90145 0.00009 -0.00624 0.00342 -0.00283 1.89862 A64 1.86499 -0.00089 -0.00168 -0.00312 -0.00476 1.86023 A65 1.96098 -0.00037 -0.00629 0.00177 -0.00450 1.95649 A66 1.95267 0.00066 -0.00233 0.00061 -0.00170 1.95097 A67 1.89597 -0.00076 -0.01434 0.00120 -0.01310 1.88287 D1 1.08839 -0.00295 -0.05423 0.00402 -0.05021 1.03818 D2 -3.09419 -0.00325 -0.06761 0.00619 -0.06143 3.12757 D3 -0.98720 -0.00344 -0.06492 0.00756 -0.05732 -1.04452 D4 -3.13081 0.00197 -0.00503 0.00625 0.00119 -3.12963 D5 -1.03021 0.00168 -0.01841 0.00841 -0.01003 -1.04024 D6 1.07678 0.00148 -0.01572 0.00979 -0.00593 1.07085 D7 -1.09107 0.00166 -0.00404 0.00350 -0.00055 -1.09163 D8 1.00953 0.00136 -0.01742 0.00566 -0.01177 0.99776 D9 3.11652 0.00117 -0.01473 0.00704 -0.00767 3.10885 D10 -2.93702 0.00231 0.03999 -0.01360 0.02638 -2.91064 D11 1.25458 -0.00059 -0.00478 -0.01539 -0.02015 1.23443 D12 -0.78002 -0.00069 -0.00273 -0.01335 -0.01609 -0.79611 D13 -1.40130 -0.00107 0.13594 0.00928 0.14520 -1.25609 D14 1.60587 -0.00093 0.21720 0.01483 0.23200 1.83787 D15 0.64898 0.00268 0.17968 0.00920 0.18890 0.83788 D16 -2.62704 0.00282 0.26094 0.01475 0.27570 -2.35134 D17 2.77589 0.00002 0.15178 0.00971 0.16150 2.93739 D18 -0.50013 0.00016 0.23304 0.01526 0.24830 -0.25184 D19 0.05734 -0.00011 -0.05911 -0.01465 -0.07379 -0.01645 D20 -3.09007 -0.00009 -0.04677 -0.01266 -0.05937 3.13375 D21 0.00698 -0.00043 -0.00586 -0.00071 -0.00650 0.00049 D22 3.10096 0.00138 0.04927 -0.00778 0.04155 -3.14067 D23 -0.00622 -0.00054 -0.00838 -0.00793 -0.01623 -0.02245 D24 -3.11510 -0.00078 -0.00742 -0.00185 -0.00919 -3.12429 D25 3.12953 -0.00068 -0.01873 -0.02527 -0.04380 3.08573 D26 0.02064 -0.00091 -0.01776 -0.01918 -0.03675 -0.01611 D27 -0.03455 0.00090 0.04169 0.01255 0.05410 0.01955 D28 -3.12980 -0.00089 -0.01195 0.01940 0.00734 -3.12246 D29 3.11295 0.00103 0.05204 0.03003 0.08154 -3.08870 D30 0.01769 -0.00076 -0.00160 0.03688 0.03478 0.05247 D31 3.07878 0.00031 -0.09046 -0.10512 -0.19569 2.88310 D32 -0.06898 0.00017 -0.10137 -0.12339 -0.22461 -0.29359 D33 3.07739 -0.00064 0.02451 -0.00204 0.02259 3.09998 D34 0.07233 -0.00009 -0.05772 -0.00751 -0.06520 0.00713 D35 -0.09554 -0.00037 0.02404 -0.00802 0.01620 -0.07935 D36 -3.10060 0.00018 -0.05819 -0.01350 -0.07159 3.11099 D37 -3.10060 -0.00047 0.00766 0.01302 0.02083 -3.07977 D38 0.04667 -0.00053 -0.00435 0.01106 0.00683 0.05350 D39 -0.09769 0.00042 0.09179 0.01905 0.11081 0.01312 D40 3.04958 0.00036 0.07978 0.01709 0.09681 -3.13679 D41 -0.02936 -0.00134 -0.12827 -0.00365 -0.13195 -0.16131 D42 -3.07495 -0.00083 0.07080 0.07308 0.14293 -2.93202 D43 3.06747 0.00037 -0.07649 -0.01032 -0.08678 2.98069 D44 0.02189 0.00089 0.12258 0.06641 0.18809 0.20998 D45 -0.00971 -0.00052 -0.14220 -0.08147 -0.22308 -0.23279 D46 3.10053 -0.00011 -0.10401 -0.08274 -0.18615 2.91438 D47 -3.05410 -0.00000 0.05957 -0.00392 0.05505 -2.99905 D48 0.05613 0.00041 0.09777 -0.00519 0.09198 0.14811 D49 0.08145 0.00020 0.08313 0.10808 0.19083 0.27228 D50 -3.02832 -0.00142 0.03189 0.09774 0.12952 -2.89880 D51 -0.04387 0.00001 0.03476 -0.00919 0.02590 -0.01797 D52 3.06502 0.00172 0.08741 0.00143 0.08884 -3.12933 D53 3.12873 -0.00045 -0.00294 -0.00787 -0.01059 3.11814 D54 -0.04557 0.00126 0.04970 0.00275 0.05235 0.00679 D55 -3.07025 -0.00124 -0.06851 -0.00367 -0.07210 3.14083 D56 -0.00713 0.00019 -0.02721 -0.01137 -0.03871 -0.04584 D57 0.03986 -0.00078 -0.03022 -0.00493 -0.03505 0.00481 D58 3.10298 0.00065 0.01108 -0.01263 -0.00166 3.10133 D59 3.11585 0.00147 0.03487 0.01067 0.04560 -3.12174 D60 -0.02418 0.00136 0.04007 0.00763 0.04777 0.02360 D61 0.00600 -0.00014 -0.01638 0.00045 -0.01587 -0.00987 D62 -3.13403 -0.00025 -0.01117 -0.00259 -0.01369 3.13546 D63 0.03925 -0.00130 -0.03639 -0.00149 -0.03784 0.00141 D64 3.12989 0.00056 0.02309 -0.00489 0.01832 -3.13498 D65 -3.10395 -0.00118 -0.04174 0.00164 -0.04008 3.13916 D66 -0.01331 0.00067 0.01774 -0.00176 0.01608 0.00277 D67 0.00471 -0.00066 -0.02171 0.00388 -0.01779 -0.01309 D68 3.11076 0.00021 -0.00500 0.00615 0.00128 3.11203 D69 -3.05411 -0.00222 -0.06503 0.01312 -0.05204 -3.10615 D70 0.05194 -0.00135 -0.04833 0.01539 -0.03297 0.01897 D71 1.84538 -0.00050 0.27862 0.24073 0.51931 2.36469 D72 -1.37735 0.00125 0.32144 0.23209 0.55357 -0.82379 D73 -0.04475 0.00173 0.05549 -0.00070 0.05475 0.01001 D74 3.13274 0.00088 0.03870 -0.00319 0.03548 -3.11497 D75 -3.13567 -0.00007 -0.00378 0.00255 -0.00112 -3.13679 D76 0.04181 -0.00092 -0.02057 0.00006 -0.02039 0.02142 D77 1.91393 0.00193 0.08528 0.00927 0.09447 2.00840 D78 -0.19203 -0.00010 0.05284 0.01042 0.06335 -0.12868 D79 -2.23867 -0.00131 0.05327 0.01180 0.06505 -2.17361 D80 3.08645 -0.00193 -0.03518 0.00973 -0.02545 3.06100 D81 0.95802 -0.00174 -0.03097 0.00926 -0.02171 0.93631 D82 -1.05949 -0.00293 -0.04257 0.01360 -0.02893 -1.08842 D83 -1.11480 0.00200 0.01397 0.00591 0.01988 -1.09493 D84 3.03995 0.00219 0.01818 0.00545 0.02361 3.06357 D85 1.02244 0.00100 0.00658 0.00979 0.01639 1.03883 D86 0.99771 0.00065 -0.01057 0.00850 -0.00209 0.99562 D87 -1.13072 0.00084 -0.00636 0.00803 0.00164 -1.12907 D88 3.13495 -0.00036 -0.01796 0.01237 -0.00558 3.12938 D89 1.06049 -0.00038 -0.03028 -0.00246 -0.03277 1.02772 D90 -1.07767 0.00041 -0.00542 -0.00579 -0.01121 -1.08888 D91 -3.09725 -0.00032 -0.03073 -0.00227 -0.03302 -3.13027 D92 1.04778 0.00047 -0.00587 -0.00560 -0.01147 1.03631 D93 -1.07177 -0.00067 -0.03544 -0.00396 -0.03939 -1.11116 D94 3.07326 0.00012 -0.01058 -0.00729 -0.01784 3.05542 Item Value Threshold Converged? Maximum Force 0.009994 0.000450 NO RMS Force 0.002115 0.000300 NO Maximum Displacement 1.721623 0.001800 NO RMS Displacement 0.426594 0.001200 NO Predicted change in Energy=-3.844346D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 7.016185 -5.566559 2.721409 2 6 0 6.735285 -5.856113 4.183694 3 8 0 6.883515 -6.759908 2.016652 4 7 0 5.671459 -2.327185 1.502706 5 6 0 3.932158 -3.979508 1.498992 6 6 0 4.793454 -4.885846 1.949739 7 7 0 6.101271 -4.554683 2.172610 8 6 0 6.575425 -3.257875 1.944354 9 1 0 8.000599 -5.147409 2.608478 10 1 0 7.440521 -6.595504 4.542510 11 1 0 6.842716 -4.951490 4.769456 12 1 0 5.733823 -6.249089 4.320302 13 1 0 7.247289 -6.658175 1.146840 14 6 0 4.445230 -2.650303 1.292952 15 8 0 7.732359 -3.000911 2.145654 16 7 0 3.567239 -1.722557 0.857016 17 1 0 4.513720 -5.905336 2.120266 18 8 0 2.634351 -4.300606 1.206757 19 1 0 3.871909 -0.773888 0.845265 20 6 0 2.191177 -1.984163 0.861662 21 6 0 1.743619 -3.282395 1.049124 22 6 0 0.396488 -3.579258 1.045256 23 6 0 1.267931 -0.965691 0.675061 24 6 0 -0.516090 -2.554141 0.861809 25 1 0 0.084566 -4.596291 1.187749 26 6 0 -0.088821 -1.249919 0.682893 27 8 0 1.771215 0.283790 0.546327 28 1 0 -1.568049 -2.773054 0.863136 29 1 0 -0.799897 -0.453360 0.565188 30 6 0 1.285587 1.156154 -0.458233 31 6 0 0.591790 2.356993 0.176844 32 1 0 0.607873 0.621703 -1.115002 33 1 0 2.139436 1.476005 -1.045259 34 7 0 0.151503 3.362881 -0.768588 35 1 0 1.271123 2.818232 0.883837 36 1 0 -0.264820 2.015857 0.748053 37 1 0 -0.489699 2.991708 -1.442233 38 1 0 0.920561 3.766894 -1.266277 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.516912 0.000000 3 O 1.392253 2.352635 0.000000 4 N 3.713095 4.557714 4.624096 0.000000 5 C 3.677534 4.311240 4.087677 2.399032 0.000000 6 C 2.449363 3.114913 2.808014 2.741803 1.329079 7 N 1.470422 2.477933 2.345048 2.365430 2.342998 8 C 2.475501 3.433809 3.516303 1.370544 2.775961 9 H 1.075877 2.141165 2.048973 3.821164 4.375747 10 H 2.134291 1.082962 2.591765 5.530691 5.330577 11 H 2.145436 1.083052 3.293929 4.350917 4.484643 12 H 2.160268 1.084443 2.624792 4.829500 4.044352 13 H 1.929846 3.182442 0.948290 4.622484 4.276607 14 C 4.141841 4.886508 4.832994 1.285317 1.439611 15 O 2.725243 3.646909 3.855806 2.261548 3.977103 16 N 5.490677 6.179772 6.141445 2.282592 2.374685 17 H 2.595857 3.032410 2.521301 3.811155 2.105471 18 O 4.805963 5.300888 4.975891 3.634007 1.368506 19 H 6.031259 6.721090 6.802526 2.466443 3.272154 20 C 6.290701 6.832043 6.794099 3.555413 2.723712 21 C 5.984471 6.431662 6.280743 4.067688 2.340523 22 C 7.111909 7.430626 7.289833 5.440796 3.587066 23 C 7.641855 8.131340 8.179707 4.682917 4.106100 24 C 8.322737 8.632519 8.589313 6.224791 4.714296 25 H 7.165255 7.402358 7.182898 6.038328 3.909125 26 C 8.559792 8.946567 8.986232 5.917213 4.927976 27 O 8.152746 8.693149 8.826729 4.789963 4.873700 28 H 9.216611 9.459213 9.415654 7.281367 5.666755 29 H 9.585678 9.953004 10.045602 6.802103 5.974785 30 C 9.388544 10.020908 10.006293 5.934206 6.100008 31 C 10.513340 11.011470 11.228917 7.035798 7.284049 32 H 9.699438 10.372245 10.182295 6.417806 6.249399 33 H 9.357787 10.110576 9.985583 5.782003 6.280899 34 N 11.791473 12.363702 12.471905 8.246547 8.564225 35 H 10.328946 10.769883 11.158987 6.798622 7.325898 36 H 10.695802 11.080298 11.389560 7.393978 7.356829 37 H 12.120979 12.733239 12.705203 8.655816 8.763645 38 H 11.839410 12.494618 12.535869 8.208294 8.759177 6 7 8 9 10 6 C 0.000000 7 N 1.367379 0.000000 8 C 2.413658 1.399512 0.000000 9 H 3.284530 2.036849 2.458155 0.000000 10 H 4.080730 3.402200 4.317241 2.480150 0.000000 11 H 3.486343 2.729616 3.304690 2.459451 1.763989 12 H 2.891763 2.760183 3.911622 3.046689 1.755619 13 H 3.131630 2.605809 3.556610 2.232997 3.401741 14 C 2.355904 2.672627 2.308939 4.539471 5.924188 15 O 3.496931 2.252861 1.202102 2.212151 4.330264 16 N 3.564273 4.021572 3.548054 5.869575 7.234002 17 H 1.070836 2.085023 3.360152 3.601546 3.861316 18 O 2.357170 3.607903 4.142874 5.610572 6.284352 19 H 4.356296 4.585446 3.832387 6.267591 7.765039 20 C 4.046668 4.859526 4.692142 6.841555 7.897387 21 C 3.561412 4.676544 4.914100 6.712649 7.458896 22 C 4.675315 5.896349 6.252274 7.919929 8.423000 23 C 5.424180 6.203603 5.919012 8.158044 9.206130 24 C 5.900144 7.036323 7.208102 9.072480 9.653385 25 H 4.778922 6.096919 6.670462 8.061376 8.328346 26 C 6.217835 7.173420 7.073566 9.183519 10.008142 27 O 6.150498 6.693654 6.130114 8.517959 9.769094 28 H 6.790678 7.981691 8.229231 10.012133 10.454819 29 H 7.269765 8.187232 8.010167 10.181251 11.020413 30 C 7.389806 7.919963 7.296469 9.707267 11.089583 31 C 8.558963 9.061386 8.393730 10.822169 12.087653 32 H 7.566031 8.232909 7.747417 10.089567 11.435935 33 H 7.515782 7.900634 7.143207 9.569360 11.156788 34 N 9.847767 10.331418 9.615677 12.059765 13.435289 35 H 8.537903 8.907925 8.135071 10.569374 11.834939 36 H 8.640815 9.258967 8.719651 11.094625 12.162471 37 H 10.073383 10.651572 10.022087 12.439399 13.806526 38 H 10.010593 10.388183 9.572514 12.025202 13.551058 11 12 13 14 15 11 H 0.000000 12 H 1.764977 0.000000 13 H 4.024897 3.539604 0.000000 14 C 4.809311 4.876123 4.892435 0.000000 15 O 3.388297 4.390205 3.822107 3.413978 0.000000 16 N 6.038372 6.097370 6.163367 1.349674 4.543457 17 H 3.654073 2.539090 2.997787 3.359223 4.335431 18 O 5.552189 4.805983 5.180823 2.451574 5.344195 19 H 6.455798 6.746883 6.790359 2.012475 4.642599 20 C 6.761117 6.534686 6.891443 2.389667 5.778158 21 C 6.528976 5.951773 6.457230 2.785263 6.094802 22 C 7.570108 6.807427 7.511560 4.161324 7.440455 23 C 7.983037 7.819608 8.269200 3.648963 6.934954 24 C 8.670007 8.042091 8.786034 4.980946 8.359712 25 H 7.656852 6.667738 7.453700 4.776330 7.870931 26 C 8.857078 8.492681 9.125951 4.784440 8.147177 27 O 8.423959 8.521951 8.862216 4.039394 6.991591 28 H 9.526063 8.795007 9.637678 6.029869 9.391185 29 H 9.814202 9.506884 10.178175 5.733023 9.043632 30 C 9.773113 9.872124 9.959011 5.247772 8.100759 31 C 10.657395 10.847736 11.247658 6.416206 9.141721 32 H 10.225487 10.150157 10.109125 5.588343 8.632121 33 H 9.861260 10.069059 9.851921 5.273551 7.842544 34 N 12.023769 12.224936 12.427414 7.671012 10.317947 35 H 10.320332 10.674328 11.206517 6.336182 8.786477 36 H 10.734647 10.819150 11.481709 6.652407 9.543380 37 H 12.467709 12.543180 12.636634 7.979163 10.788265 38 H 12.145460 12.437736 12.431118 7.755860 10.190439 16 17 18 19 20 16 N 0.000000 17 H 4.470712 0.000000 18 O 2.763863 2.634707 0.000000 19 H 0.996461 5.326285 3.754993 0.000000 20 C 1.400716 4.727990 2.383570 2.071205 0.000000 21 C 2.407403 3.962401 1.361986 3.296025 1.385950 22 C 3.679190 4.849524 2.356789 4.470866 2.408100 23 C 2.427503 6.084723 3.643002 2.616573 1.387259 24 C 4.167150 6.173590 3.618620 4.735410 2.766617 25 H 4.527333 4.711750 2.566942 5.391848 3.371551 26 C 3.690594 6.702412 4.122716 3.992537 2.401971 27 O 2.710656 6.950100 4.711460 2.370856 2.327963 28 H 5.241637 6.955536 4.484602 5.795698 3.841110 29 H 4.557182 7.770253 5.196823 4.691156 3.373096 30 C 3.901640 8.181329 5.862388 3.480407 3.524742 31 C 5.094964 9.350107 7.039631 4.583489 4.676820 32 H 4.259373 8.265884 5.807436 4.055151 3.633812 33 H 3.985984 8.375080 6.219788 3.411387 3.951175 34 N 6.338101 10.643038 8.294309 5.792996 5.950535 35 H 5.088382 9.388494 7.255379 4.434963 4.889784 36 H 5.354651 9.352150 6.965149 4.990455 4.695208 37 H 6.630957 10.811244 8.363892 6.199676 6.103631 38 H 6.453476 10.859627 8.610316 5.812724 6.262368 21 22 23 24 25 21 C 0.000000 22 C 1.379458 0.000000 23 C 2.394435 2.779782 0.000000 24 C 2.381539 1.384672 2.395992 0.000000 25 H 2.120848 1.073292 3.852850 2.153463 0.000000 26 C 2.760964 2.406792 1.386226 1.384039 3.388679 27 O 3.601561 4.130610 1.353170 3.658571 5.203018 28 H 3.355766 2.131323 3.368191 1.074496 2.482076 29 H 3.834985 3.381278 2.133183 2.140516 4.281791 30 C 4.709845 5.047287 2.405597 4.330686 6.102650 31 C 5.821535 6.002612 3.427187 5.080926 7.044669 32 H 4.606012 4.728580 2.481899 3.906028 5.727475 33 H 5.213970 5.741411 3.111415 5.189489 6.788342 34 N 7.070970 7.179369 4.697560 6.173737 8.196350 35 H 6.121129 6.459018 3.789680 5.661890 7.515013 36 H 5.674147 5.641894 3.353249 4.578313 6.635955 37 H 7.110481 7.081703 4.820083 6.005476 8.051355 38 H 7.465319 7.719054 5.127068 6.822624 8.755798 26 27 28 29 30 26 C 0.000000 27 O 2.414673 0.000000 28 H 2.130854 4.538209 0.000000 29 H 1.074239 2.674764 2.461668 0.000000 30 C 2.996724 1.416332 5.032686 2.826158 0.000000 31 C 3.705284 2.413655 5.608322 3.160014 1.525349 32 H 2.687151 2.056104 4.491329 2.441437 1.084564 33 H 3.922027 2.022402 5.953311 3.867256 1.084417 34 N 4.841744 3.719311 6.577924 4.153049 2.500422 35 H 4.294145 2.605264 6.270869 3.885096 2.136320 36 H 3.271164 2.680706 4.964405 2.533136 2.144289 37 H 4.761120 4.049558 6.301590 3.999307 2.736632 38 H 5.475996 4.017607 7.314267 4.911699 2.757198 31 32 33 34 35 31 C 0.000000 32 H 2.163413 0.000000 33 H 2.159834 1.755102 0.000000 34 N 1.448968 2.800417 2.754764 0.000000 35 H 1.083547 3.043025 2.505384 2.068985 0.000000 36 H 1.084635 2.485202 3.047597 2.070749 1.738207 37 H 2.047900 2.632236 3.060603 1.001353 2.922532 38 H 2.044141 3.164315 2.604358 1.001185 2.376099 36 37 38 36 H 0.000000 37 H 2.408362 0.000000 38 H 2.920408 1.618860 0.000000 Stoichiometry C14H16N4O4 Framework group C1[X(C14H16N4O4)] Deg. of freedom 108 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.942971 -0.347083 -0.066610 2 6 0 5.362911 0.132843 -1.442962 3 8 0 5.463332 0.539790 0.872032 4 7 0 1.488449 -1.696884 0.110550 5 6 0 1.429636 0.698489 0.229215 6 6 0 2.756025 0.733954 0.152497 7 7 0 3.480872 -0.422570 0.070180 8 6 0 2.857710 -1.675598 0.055221 9 1 0 5.293861 -1.350448 0.099654 10 1 0 6.444216 0.159445 -1.496606 11 1 0 4.987680 -0.541654 -2.202737 12 1 0 4.989406 1.131509 -1.640894 13 1 0 5.394699 0.162180 1.739185 14 6 0 0.817158 -0.603789 0.191498 15 8 0 3.524528 -2.673472 -0.012967 16 7 0 -0.530882 -0.641365 0.246236 17 1 0 3.306456 1.651816 0.187750 18 8 0 0.685112 1.837175 0.377163 19 1 0 -0.971418 -1.519533 0.079856 20 6 0 -1.284794 0.527825 0.083085 21 6 0 -0.654184 1.760606 0.141726 22 6 0 -1.366971 2.933081 -0.000200 23 6 0 -2.654504 0.472873 -0.129900 24 6 0 -2.733066 2.866025 -0.216078 25 1 0 -0.847959 3.870849 0.056139 26 6 0 -3.379074 1.644091 -0.287595 27 8 0 -3.197639 -0.762921 -0.224180 28 1 0 -3.297198 3.772863 -0.334152 29 1 0 -4.434888 1.594708 -0.479447 30 6 0 -4.403079 -1.073565 0.451401 31 6 0 -5.508449 -1.376390 -0.555149 32 1 0 -4.685684 -0.250814 1.099086 33 1 0 -4.207492 -1.939335 1.074417 34 7 0 -6.757025 -1.809188 0.039202 35 1 0 -5.160854 -2.146793 -1.233182 36 1 0 -5.695941 -0.494689 -1.158377 37 1 0 -7.130450 -1.126940 0.669915 38 1 0 -6.650736 -2.667867 0.542931 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6559711 0.1274621 0.1099840 Standard basis: 6-31G(d) (6D, 7F) There are 362 symmetry adapted cartesian basis functions of A symmetry. There are 362 symmetry adapted basis functions of A symmetry. 362 basis functions, 680 primitive gaussians, 362 cartesian basis functions 80 alpha electrons 80 beta electrons nuclear repulsion energy 1786.3553617913 Hartrees. NAtoms= 38 NActive= 38 NUniq= 38 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 362 RedAO= T EigKep= 2.95D-04 NBF= 362 NBsUse= 362 1.00D-06 EigRej= -1.00D+00 NBFU= 362 Lowest energy guess from the checkpoint file: "gau.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999960 0.008886 -0.000086 0.001409 Ang= 1.03 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999956 0.008004 0.000460 0.004823 Ang= 1.07 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1056.70477899 A.U. after 14 cycles NFock= 14 Conv=0.90D-08 -V/T= 2.0014 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000116710 0.000110745 -0.000400842 2 6 0.000334609 -0.000240249 -0.000515263 3 8 -0.000902389 -0.000279084 0.000506248 4 7 0.001209347 -0.000384072 -0.000159327 5 6 0.000262818 0.000202286 0.000175251 6 6 0.000098620 -0.000613175 -0.000434182 7 7 0.001101123 0.001155768 0.000580657 8 6 0.002812259 0.000906162 0.000804954 9 1 -0.000320117 -0.000449264 -0.000332570 10 1 0.000117067 -0.000012360 0.000383173 11 1 -0.000086583 0.000207735 -0.000033713 12 1 -0.000244470 -0.000037464 -0.000153794 13 1 0.000158822 0.000181540 -0.000221011 14 6 -0.000674464 0.000040707 -0.000638940 15 8 -0.004212335 -0.000202366 -0.000527891 16 7 -0.000146886 0.000399753 0.002143669 17 1 0.000197659 -0.000352624 0.000302488 18 8 -0.000555837 0.000103770 -0.000328476 19 1 0.000047393 -0.000097899 -0.000912655 20 6 0.000347720 -0.000734994 -0.000706460 21 6 0.001130402 -0.000098151 0.000228146 22 6 -0.000939154 0.000763644 0.000192539 23 6 -0.001967370 0.000087451 0.001271976 24 6 0.000055061 -0.001098628 -0.000906325 25 1 0.000100945 -0.000052328 0.000105038 26 6 0.000246011 0.000556602 -0.000285674 27 8 0.003164443 0.000699771 -0.000290563 28 1 0.000092741 0.000036949 0.000232568 29 1 0.000077190 -0.000594533 0.000061749 30 6 -0.002657716 -0.001366569 0.000121689 31 6 0.000726683 -0.000128181 -0.000093998 32 1 0.000663196 0.000513324 -0.000588364 33 1 0.000088019 0.000306456 0.000403905 34 7 -0.000122228 0.000036969 0.000124903 35 1 0.000015470 0.000104802 0.000025088 36 1 -0.000102721 0.000436914 -0.000040226 37 1 -0.000074877 -0.000122596 -0.000003686 38 1 0.000076260 0.000013188 -0.000090084 ------------------------------------------------------------------- Cartesian Forces: Max 0.004212335 RMS 0.000819450 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004185718 RMS 0.000480761 Search for a local minimum. Step number 74 out of a maximum of 211 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 30 71 72 74 DE= -2.77D-04 DEPred=-3.84D-04 R= 7.19D-01 TightC=F SS= 1.41D+00 RLast= 3.93D-01 DXNew= 1.1221D+00 1.1795D+00 Trust test= 7.19D-01 RLast= 3.93D-01 DXMaxT set to 1.12D+00 ITU= 1 -1 1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= -1 0 1 1 1 1 0 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00108 0.00179 0.00246 0.00299 0.00325 Eigenvalues --- 0.00587 0.00856 0.01051 0.01147 0.01433 Eigenvalues --- 0.01551 0.01602 0.01753 0.01867 0.01928 Eigenvalues --- 0.01981 0.02158 0.02194 0.02304 0.02340 Eigenvalues --- 0.02376 0.02524 0.02672 0.02820 0.03387 Eigenvalues --- 0.03860 0.03998 0.05305 0.05355 0.05493 Eigenvalues --- 0.05597 0.05826 0.06664 0.07191 0.07783 Eigenvalues --- 0.08493 0.09296 0.10795 0.12124 0.12757 Eigenvalues --- 0.14613 0.15032 0.15696 0.15891 0.15931 Eigenvalues --- 0.15989 0.16015 0.16055 0.16134 0.16381 Eigenvalues --- 0.17605 0.18259 0.19232 0.21644 0.22101 Eigenvalues --- 0.22488 0.23320 0.23600 0.23806 0.24050 Eigenvalues --- 0.24639 0.24886 0.24970 0.25492 0.26026 Eigenvalues --- 0.27661 0.28464 0.29229 0.31019 0.31547 Eigenvalues --- 0.32207 0.33523 0.33657 0.33708 0.33861 Eigenvalues --- 0.33922 0.33963 0.34279 0.35423 0.36225 Eigenvalues --- 0.36600 0.37217 0.38103 0.38298 0.38740 Eigenvalues --- 0.38943 0.39074 0.39398 0.40784 0.41899 Eigenvalues --- 0.42617 0.42812 0.43084 0.44038 0.44482 Eigenvalues --- 0.45202 0.47576 0.50160 0.50452 0.53941 Eigenvalues --- 0.54581 0.55472 0.57335 0.57535 0.59212 Eigenvalues --- 0.64406 0.75737 1.16707 RFO step: Lambda=-4.63595547D-04 EMin= 1.07516335D-03 Quartic linear search produced a step of -0.02663. Iteration 1 RMS(Cart)= 0.07060161 RMS(Int)= 0.00186049 Iteration 2 RMS(Cart)= 0.00340072 RMS(Int)= 0.00002784 Iteration 3 RMS(Cart)= 0.00000425 RMS(Int)= 0.00002769 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002769 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86655 -0.00031 -0.00005 -0.00124 -0.00130 2.86525 R2 2.63098 0.00001 0.00006 -0.00329 -0.00322 2.62775 R3 2.77869 -0.00059 -0.00008 0.00385 0.00377 2.78247 R4 2.03311 -0.00043 -0.00002 0.00076 0.00074 2.03385 R5 2.04650 0.00021 0.00001 0.00059 0.00060 2.04710 R6 2.04667 0.00015 0.00003 -0.00072 -0.00070 2.04598 R7 2.04930 0.00022 -0.00003 0.00139 0.00136 2.05066 R8 1.79201 0.00028 0.00001 0.00025 0.00026 1.79227 R9 2.58995 -0.00088 0.00000 -0.00075 -0.00076 2.58919 R10 2.42890 0.00031 -0.00006 0.00160 0.00154 2.43044 R11 2.51160 -0.00009 -0.00002 0.00073 0.00072 2.51232 R12 2.72047 0.00003 0.00004 -0.00047 -0.00042 2.72005 R13 2.58610 0.00015 -0.00005 0.00208 0.00201 2.58811 R14 2.58397 -0.00023 0.00004 -0.00023 -0.00019 2.58378 R15 2.02359 0.00033 0.00001 -0.00002 -0.00001 2.02358 R16 2.64470 0.00002 -0.00001 -0.00233 -0.00236 2.64233 R17 2.27164 -0.00419 -0.00016 0.00049 0.00033 2.27198 R18 2.55051 -0.00053 -0.00005 -0.00170 -0.00173 2.54878 R19 1.88304 -0.00007 -0.00001 -0.00059 -0.00059 1.88244 R20 2.64697 -0.00039 -0.00008 -0.00152 -0.00158 2.64539 R21 2.57378 -0.00051 -0.00007 0.00038 0.00029 2.57407 R22 2.61907 -0.00037 0.00009 -0.00156 -0.00147 2.61760 R23 2.62154 0.00009 -0.00008 0.00198 0.00190 2.62344 R24 2.60680 0.00039 -0.00008 0.00133 0.00125 2.60804 R25 2.61665 -0.00065 0.00004 -0.00188 -0.00185 2.61481 R26 2.02823 0.00003 0.00002 -0.00018 -0.00016 2.02807 R27 2.61959 0.00004 0.00003 -0.00079 -0.00075 2.61884 R28 2.55712 0.00116 0.00017 0.00107 0.00124 2.55836 R29 2.61545 0.00050 -0.00011 0.00235 0.00224 2.61770 R30 2.03050 -0.00010 0.00000 -0.00036 -0.00036 2.03014 R31 2.03002 -0.00050 -0.00003 -0.00114 -0.00117 2.02885 R32 2.67648 0.00045 0.00008 -0.00014 -0.00006 2.67642 R33 2.88249 0.00000 -0.00004 0.00138 0.00134 2.88383 R34 2.04953 -0.00031 0.00000 0.00029 0.00029 2.04982 R35 2.04925 -0.00006 0.00001 -0.00100 -0.00100 2.04826 R36 2.73815 -0.00003 0.00004 -0.00081 -0.00078 2.73737 R37 2.04761 0.00007 -0.00000 0.00038 0.00038 2.04799 R38 2.04966 -0.00008 -0.00004 -0.00013 -0.00017 2.04949 R39 1.89228 0.00010 0.00001 0.00003 0.00004 1.89233 R40 1.89196 0.00011 0.00001 0.00025 0.00026 1.89222 A1 1.88253 -0.00004 0.00008 -0.00265 -0.00260 1.87993 A2 1.95619 -0.00023 0.00001 -0.00402 -0.00403 1.95216 A3 1.92302 0.00017 -0.00008 0.00560 0.00553 1.92855 A4 1.91944 -0.00017 0.00001 -0.00585 -0.00587 1.91357 A5 1.94764 0.00009 -0.00012 0.00304 0.00293 1.95057 A6 1.83594 0.00019 0.00010 0.00401 0.00412 1.84005 A7 1.90618 0.00055 0.00007 0.00622 0.00630 1.91248 A8 1.92150 -0.00022 -0.00011 -0.00090 -0.00102 1.92048 A9 1.94080 -0.00032 0.00009 -0.00919 -0.00911 1.93169 A10 1.90337 -0.00011 -0.00006 0.00087 0.00081 1.90417 A11 1.88834 -0.00001 0.00002 0.00142 0.00145 1.88979 A12 1.90302 0.00013 -0.00001 0.00177 0.00174 1.90476 A13 1.91325 -0.00029 -0.00006 0.00003 -0.00003 1.91322 A14 2.10729 -0.00003 0.00003 -0.00032 -0.00036 2.10692 A15 2.03444 -0.00005 -0.00005 0.00084 0.00078 2.03522 A16 2.12584 0.00005 -0.00009 0.00067 0.00059 2.12642 A17 2.12241 -0.00001 0.00014 -0.00187 -0.00178 2.12063 A18 2.10590 -0.00015 0.00001 -0.00129 -0.00131 2.10459 A19 2.13406 0.00042 0.00014 0.00196 0.00210 2.13617 A20 2.04257 -0.00027 -0.00015 -0.00077 -0.00090 2.04167 A21 2.08206 -0.00221 -0.00006 -0.00311 -0.00327 2.07879 A22 2.08027 0.00204 0.00004 0.00077 0.00070 2.08097 A23 2.11984 0.00018 0.00002 0.00107 0.00090 2.12075 A24 2.04691 0.00006 -0.00004 0.00078 0.00067 2.04758 A25 2.14550 -0.00075 -0.00004 0.00058 0.00057 2.14607 A26 2.09074 0.00069 0.00008 -0.00137 -0.00126 2.08948 A27 2.15169 -0.00000 0.00003 -0.00074 -0.00074 2.15094 A28 2.09500 -0.00005 -0.00009 0.00145 0.00137 2.09637 A29 2.03650 0.00005 0.00006 -0.00071 -0.00065 2.03585 A30 2.04804 0.00023 0.00009 0.00560 0.00563 2.05366 A31 2.10554 -0.00010 0.00022 -0.00017 0.00002 2.10556 A32 2.06942 0.00007 0.00015 0.00107 0.00115 2.07057 A33 2.05953 -0.00023 0.00025 -0.00415 -0.00396 2.05558 A34 2.08591 0.00022 0.00002 -0.00023 -0.00020 2.08571 A35 2.11325 -0.00049 0.00002 -0.00176 -0.00175 2.11151 A36 2.08401 0.00027 -0.00005 0.00201 0.00196 2.08597 A37 2.09988 0.00013 0.00016 -0.00121 -0.00108 2.09879 A38 2.06930 0.00005 -0.00010 0.00225 0.00216 2.07145 A39 2.11363 -0.00019 -0.00005 -0.00115 -0.00119 2.11243 A40 2.07677 0.00016 0.00009 0.00020 0.00028 2.07706 A41 2.07986 -0.00020 -0.00005 -0.00047 -0.00052 2.07934 A42 2.12654 0.00004 -0.00004 0.00029 0.00025 2.12679 A43 2.09448 -0.00019 0.00007 -0.00148 -0.00142 2.09306 A44 2.02993 -0.00118 0.00026 -0.00991 -0.00968 2.02026 A45 2.15782 0.00139 -0.00032 0.01186 0.01152 2.16934 A46 2.10750 -0.00001 -0.00005 0.00071 0.00066 2.10816 A47 2.08775 -0.00001 -0.00005 0.00042 0.00036 2.08812 A48 2.08792 0.00002 0.00010 -0.00113 -0.00102 2.08690 A49 2.08989 -0.00004 -0.00001 -0.00021 -0.00022 2.08966 A50 2.08887 0.00036 -0.00013 0.00504 0.00491 2.09377 A51 2.10431 -0.00032 0.00014 -0.00485 -0.00471 2.09960 A52 2.10445 -0.00111 -0.00023 -0.00836 -0.00859 2.09586 A53 1.92362 0.00043 0.00014 0.01371 0.01381 1.93743 A54 1.91797 0.00028 0.00013 -0.00148 -0.00146 1.91651 A55 1.87092 -0.00030 -0.00007 -0.01006 -0.01009 1.86084 A56 1.93462 0.00034 -0.00005 0.00608 0.00598 1.94059 A57 1.92977 -0.00072 -0.00016 -0.00951 -0.00962 1.92015 A58 1.88552 -0.00007 0.00000 0.00043 0.00043 1.88595 A59 1.99662 -0.00024 -0.00005 -0.00341 -0.00347 1.99315 A60 1.89822 0.00004 0.00003 -0.00053 -0.00051 1.89772 A61 1.90803 0.00047 0.00007 0.00692 0.00699 1.91503 A62 1.89730 0.00011 -0.00000 0.00079 0.00078 1.89808 A63 1.89862 -0.00029 -0.00011 -0.00232 -0.00242 1.89620 A64 1.86023 -0.00008 0.00008 -0.00138 -0.00130 1.85893 A65 1.95649 -0.00017 -0.00006 -0.00051 -0.00058 1.95591 A66 1.95097 0.00003 -0.00002 0.00103 0.00101 1.95197 A67 1.88287 0.00005 -0.00007 0.00163 0.00155 1.88443 D1 1.03818 0.00027 -0.00025 0.01459 0.01433 1.05252 D2 3.12757 0.00034 -0.00034 0.01897 0.01862 -3.13699 D3 -1.04452 0.00013 -0.00037 0.01453 0.01416 -1.03036 D4 -3.12963 -0.00012 -0.00018 0.00303 0.00285 -3.12678 D5 -1.04024 -0.00005 -0.00027 0.00741 0.00714 -1.03310 D6 1.07085 -0.00025 -0.00030 0.00297 0.00268 1.07353 D7 -1.09163 0.00009 -0.00010 0.00912 0.00901 -1.08261 D8 0.99776 0.00015 -0.00020 0.01350 0.01330 1.01106 D9 3.10885 -0.00005 -0.00023 0.00906 0.00884 3.11769 D10 -2.91064 -0.00021 0.00047 0.00157 0.00204 -2.90860 D11 1.23443 0.00020 0.00040 0.01178 0.01217 1.24659 D12 -0.79611 0.00003 0.00035 0.00864 0.00899 -0.78712 D13 -1.25609 -0.00023 0.00011 -0.08042 -0.08034 -1.33644 D14 1.83787 -0.00010 0.00017 -0.11031 -0.11014 1.72772 D15 0.83788 -0.00055 0.00022 -0.09036 -0.09014 0.74774 D16 -2.35134 -0.00042 0.00028 -0.12025 -0.11994 -2.47129 D17 2.93739 -0.00043 0.00013 -0.08750 -0.08738 2.85000 D18 -0.25184 -0.00030 0.00020 -0.11739 -0.11719 -0.36902 D19 -0.01645 0.00018 0.00024 0.02324 0.02348 0.00703 D20 3.13375 0.00022 0.00021 0.02591 0.02613 -3.12331 D21 0.00049 -0.00006 0.00000 -0.00562 -0.00562 -0.00513 D22 -3.14067 -0.00010 0.00033 -0.01368 -0.01336 3.12916 D23 -0.02245 0.00007 0.00019 -0.00401 -0.00381 -0.02626 D24 -3.12429 0.00008 0.00003 -0.00069 -0.00065 -3.12494 D25 3.08573 -0.00007 0.00062 -0.01619 -0.01558 3.07015 D26 -0.01611 -0.00006 0.00046 -0.01287 -0.01242 -0.02853 D27 0.01955 -0.00006 -0.00022 -0.00466 -0.00487 0.01468 D28 -3.12246 -0.00003 -0.00054 0.00316 0.00262 -3.11984 D29 -3.08870 0.00007 -0.00065 0.00745 0.00681 -3.08189 D30 0.05247 0.00010 -0.00097 0.01526 0.01430 0.06677 D31 2.88310 0.00020 0.00257 -0.01790 -0.01532 2.86777 D32 -0.29359 0.00006 0.00302 -0.03064 -0.02761 -0.32120 D33 3.09998 0.00025 0.00011 -0.00795 -0.00782 3.09216 D34 0.00713 0.00006 0.00005 0.02265 0.02269 0.02983 D35 -0.07935 0.00025 0.00027 -0.01104 -0.01075 -0.09010 D36 3.11099 0.00006 0.00021 0.01956 0.01976 3.13076 D37 -3.07977 -0.00025 -0.00033 -0.00130 -0.00160 -3.08138 D38 0.05350 -0.00029 -0.00031 -0.00388 -0.00416 0.04934 D39 0.01312 -0.00018 -0.00027 -0.03198 -0.03227 -0.01914 D40 -3.13679 -0.00022 -0.00025 -0.03456 -0.03482 3.11157 D41 -0.16131 0.00036 -0.00023 0.03058 0.03037 -0.13094 D42 -2.93202 -0.00024 -0.00174 0.01108 0.00934 -2.92268 D43 2.98069 0.00033 0.00008 0.02303 0.02313 3.00382 D44 0.20998 -0.00027 -0.00143 0.00353 0.00210 0.21208 D45 -0.23279 0.00025 0.00179 -0.00627 -0.00448 -0.23727 D46 2.91438 0.00022 0.00192 -0.01196 -0.01005 2.90433 D47 -2.99905 -0.00039 0.00027 -0.02694 -0.02664 -3.02569 D48 0.14811 -0.00042 0.00041 -0.03263 -0.03221 0.11591 D49 0.27228 -0.00004 -0.00265 0.02766 0.02500 0.29728 D50 -2.89880 -0.00021 -0.00252 0.02316 0.02064 -2.87816 D51 -0.01797 -0.00014 0.00033 -0.01005 -0.00974 -0.02771 D52 -3.12933 0.00004 0.00019 -0.00549 -0.00533 -3.13466 D53 3.11814 -0.00011 0.00020 -0.00447 -0.00426 3.11387 D54 0.00679 0.00006 0.00006 0.00009 0.00014 0.00693 D55 3.14083 -0.00017 -0.00008 -0.00049 -0.00055 3.14028 D56 -0.04584 0.00029 0.00024 0.01090 0.01108 -0.03476 D57 0.00481 -0.00020 0.00005 -0.00617 -0.00611 -0.00131 D58 3.10133 0.00026 0.00037 0.00522 0.00551 3.10684 D59 -3.12174 0.00033 -0.00020 0.00895 0.00875 -3.11299 D60 0.02360 0.00019 -0.00010 0.00532 0.00521 0.02881 D61 -0.00987 0.00016 -0.00006 0.00441 0.00436 -0.00551 D62 3.13546 0.00001 0.00004 0.00078 0.00082 3.13629 D63 0.00141 -0.00025 -0.00006 -0.00287 -0.00292 -0.00151 D64 -3.13498 -0.00002 0.00019 -0.00271 -0.00253 -3.13751 D65 3.13916 -0.00010 -0.00015 0.00086 0.00071 3.13987 D66 0.00277 0.00013 0.00009 0.00102 0.00110 0.00387 D67 -0.01309 0.00011 -0.00016 0.00768 0.00752 -0.00557 D68 3.11203 0.00016 -0.00018 0.00569 0.00552 3.11755 D69 -3.10615 -0.00031 -0.00051 -0.00397 -0.00455 -3.11070 D70 0.01897 -0.00025 -0.00053 -0.00596 -0.00655 0.01243 D71 2.36469 0.00011 -0.00569 0.06430 0.05861 2.42330 D72 -0.82379 0.00054 -0.00535 0.07574 0.07040 -0.75339 D73 0.01001 0.00012 0.00016 -0.00313 -0.00298 0.00703 D74 -3.11497 0.00006 0.00019 -0.00122 -0.00106 -3.11603 D75 -3.13679 -0.00012 -0.00008 -0.00329 -0.00336 -3.14016 D76 0.02142 -0.00018 -0.00006 -0.00138 -0.00145 0.01997 D77 2.00840 0.00054 -0.00002 -0.09675 -0.09676 1.91164 D78 -0.12868 -0.00036 -0.00014 -0.11248 -0.11261 -0.24129 D79 -2.17361 -0.00026 -0.00018 -0.10651 -0.10671 -2.28033 D80 3.06100 -0.00036 -0.00035 -0.00328 -0.00367 3.05734 D81 0.93631 -0.00036 -0.00033 -0.00159 -0.00195 0.93436 D82 -1.08842 -0.00055 -0.00047 -0.00345 -0.00396 -1.09238 D83 -1.09493 0.00051 -0.00012 0.00821 0.00812 -1.08681 D84 3.06357 0.00051 -0.00010 0.00990 0.00984 3.07340 D85 1.03883 0.00032 -0.00024 0.00804 0.00783 1.04666 D86 0.99562 0.00018 -0.00025 0.00648 0.00623 1.00185 D87 -1.12907 0.00018 -0.00023 0.00817 0.00795 -1.12112 D88 3.12938 -0.00001 -0.00038 0.00631 0.00594 3.13532 D89 1.02772 0.00009 -0.00001 0.00920 0.00919 1.03691 D90 -1.08888 0.00013 0.00014 0.00672 0.00686 -1.08202 D91 -3.13027 0.00005 -0.00002 0.00678 0.00676 -3.12350 D92 1.03631 0.00009 0.00013 0.00430 0.00444 1.04075 D93 -1.11116 -0.00013 0.00001 0.00433 0.00434 -1.10682 D94 3.05542 -0.00010 0.00017 0.00185 0.00201 3.05743 Item Value Threshold Converged? Maximum Force 0.004186 0.000450 NO RMS Force 0.000481 0.000300 NO Maximum Displacement 0.291488 0.001800 NO RMS Displacement 0.070567 0.001200 NO Predicted change in Energy=-2.583038D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 6.999177 -5.597349 2.726998 2 6 0 6.776372 -5.777007 4.215965 3 8 0 6.766964 -6.823457 2.113518 4 7 0 5.690654 -2.351497 1.482502 5 6 0 3.938882 -3.990604 1.471478 6 6 0 4.789809 -4.902176 1.932374 7 7 0 6.099592 -4.580540 2.157033 8 6 0 6.580359 -3.284544 1.946325 9 1 0 7.995409 -5.237806 2.535673 10 1 0 7.465239 -6.520132 4.599003 11 1 0 6.943401 -4.839848 4.731754 12 1 0 5.764874 -6.116570 4.413835 13 1 0 7.093041 -6.800903 1.223191 14 6 0 4.463477 -2.666746 1.261610 15 8 0 7.731098 -3.029779 2.183741 16 7 0 3.594657 -1.735007 0.818711 17 1 0 4.502258 -5.918692 2.107549 18 8 0 2.642834 -4.304619 1.159421 19 1 0 3.908222 -0.790185 0.782707 20 6 0 2.217293 -1.985064 0.821976 21 6 0 1.759286 -3.278639 1.010653 22 6 0 0.408607 -3.562174 1.011493 23 6 0 1.303733 -0.955900 0.638928 24 6 0 -0.493837 -2.529698 0.826564 25 1 0 0.087594 -4.576061 1.155567 26 6 0 -0.055012 -1.228483 0.644568 27 8 0 1.832640 0.282950 0.503447 28 1 0 -1.547685 -2.738321 0.829165 29 1 0 -0.762629 -0.429927 0.525199 30 6 0 1.303553 1.179672 -0.456689 31 6 0 0.552993 2.323965 0.218668 32 1 0 0.661334 0.642710 -1.146498 33 1 0 2.146894 1.568098 -1.015903 34 7 0 0.076678 3.342447 -0.694640 35 1 0 1.207913 2.787827 0.946967 36 1 0 -0.293222 1.930782 0.771450 37 1 0 -0.548757 2.968884 -1.381688 38 1 0 0.830305 3.793392 -1.175617 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.516227 0.000000 3 O 1.390547 2.348496 0.000000 4 N 3.714372 4.514944 4.642742 0.000000 5 C 3.677413 4.332989 4.054050 2.399062 0.000000 6 C 2.448673 3.150643 2.762839 2.742237 1.329460 7 N 1.472418 2.475634 2.340504 2.364499 2.342366 8 C 2.476677 3.376694 3.547771 1.370140 2.775140 9 H 1.076269 2.144801 2.049776 3.840813 4.375321 10 H 2.138492 1.083278 2.599468 5.499022 5.349310 11 H 2.143821 1.082684 3.289528 4.280058 4.514172 12 H 2.153721 1.085165 2.606786 4.772211 4.063428 13 H 1.928415 3.178890 0.948428 4.672381 4.231801 14 C 4.143136 4.873544 4.828048 1.286133 1.439391 15 O 2.724565 3.548055 3.914904 2.261684 3.976356 16 N 5.490902 6.164610 6.134524 2.283392 2.373250 17 H 2.592601 3.104366 2.438755 3.811541 2.107013 18 O 4.806888 5.347572 4.925779 3.634319 1.369571 19 H 6.036812 6.699399 6.807631 2.470723 3.273840 20 C 6.288412 6.832510 6.765917 3.554547 2.721748 21 C 5.981532 6.456549 6.233690 4.066680 2.338780 22 C 7.107778 7.464754 7.230431 5.439449 3.585802 23 C 7.638139 8.123303 8.151658 4.680211 4.104458 24 C 8.316694 8.653843 8.532986 6.221731 4.711599 25 H 7.161174 7.453057 7.112134 6.037371 3.908322 26 C 8.554829 8.950517 8.944323 5.914049 4.925879 27 O 8.137273 8.657157 8.800051 4.773168 4.861749 28 H 9.210031 9.486515 9.352609 7.278052 5.664203 29 H 9.581013 9.952365 10.004737 6.801009 5.973113 30 C 9.407657 10.009038 10.025213 5.956196 6.115108 31 C 10.516284 10.969712 11.219591 7.060650 7.273759 32 H 9.701060 10.361586 10.180868 6.416461 6.250097 33 H 9.428551 10.136818 10.077525 5.844953 6.348027 34 N 11.813067 12.335493 12.489647 8.287199 8.566349 35 H 10.344971 10.726158 11.164258 6.840644 7.326693 36 H 10.661895 11.011533 11.326256 7.392582 7.311878 37 H 12.133959 12.707551 12.713229 8.685637 8.758649 38 H 11.894175 12.490693 12.600786 8.273346 8.789821 6 7 8 9 10 6 C 0.000000 7 N 1.367279 0.000000 8 C 2.413088 1.398263 0.000000 9 H 3.279098 2.041933 2.482928 0.000000 10 H 4.109333 3.404442 4.276534 2.486518 0.000000 11 H 3.532473 2.721845 3.210822 2.467359 1.764453 12 H 2.929702 2.750378 3.843695 3.045489 1.757382 13 H 3.068058 2.605574 3.626368 2.231625 3.407855 14 C 2.356600 2.672314 2.309047 4.550619 5.915856 15 O 3.495745 2.251085 1.202278 2.251466 4.252850 16 N 3.563649 4.020306 3.547815 5.880831 7.222841 17 H 1.070830 2.084364 3.359052 3.584550 3.917694 18 O 2.358821 3.608398 4.142930 5.604906 6.324146 19 H 4.359747 4.588863 3.836163 6.289620 7.749115 20 C 4.044794 4.857068 4.689259 6.848628 7.897703 21 C 3.559426 4.674119 4.911035 6.712172 7.479401 22 C 4.673174 5.893779 6.248320 7.917728 8.450787 23 C 5.422068 6.200235 5.913936 8.167673 9.198208 24 C 5.896473 7.032027 7.201938 9.073158 9.669631 25 H 4.777092 6.094840 6.667031 8.054572 8.370562 26 C 6.215043 7.169588 7.067539 9.190224 10.009660 27 O 6.137769 6.677931 6.111444 8.519883 9.735588 28 H 6.786986 7.977334 8.222622 10.011505 10.476000 29 H 7.267099 8.184164 8.005492 10.191218 11.017454 30 C 7.406111 7.938109 7.317676 9.742648 11.082120 31 C 8.550118 9.066102 8.412450 10.859947 12.049255 32 H 7.567662 8.232272 7.747498 10.095915 11.428482 33 H 7.585629 7.968506 7.209614 9.650862 11.190684 34 N 9.853355 10.352838 9.653475 12.114535 13.412083 35 H 8.540324 8.926679 8.169184 10.630374 11.795321 36 H 8.595014 9.229584 8.707816 11.099663 12.093875 37 H 10.071588 10.663812 10.050141 12.477910 13.785290 38 H 10.047396 10.440051 9.638818 12.110942 13.554975 11 12 13 14 15 11 H 0.000000 12 H 1.766357 0.000000 13 H 4.022206 3.523145 0.000000 14 C 4.786887 4.850922 4.899729 0.000000 15 O 3.223225 4.285747 3.943495 3.414597 0.000000 16 N 6.013819 6.069008 6.169732 1.348756 4.544215 17 H 3.742931 2.636723 2.876202 3.360398 4.333247 18 O 5.616307 4.860197 5.102925 2.451084 5.344612 19 H 6.419272 6.708400 6.816585 2.014730 4.646833 20 C 6.765518 6.523505 6.864852 2.388160 5.774762 21 C 6.569552 5.973294 6.395347 2.783889 6.091027 22 C 7.627340 6.840356 7.430736 4.160086 7.434816 23 C 7.977601 7.796423 8.247515 3.646739 6.928091 24 C 8.712050 8.056404 8.715574 4.978253 8.351142 25 H 7.736975 6.724655 7.350563 4.775466 7.865830 26 C 8.872701 8.483622 9.081923 4.781849 8.138626 27 O 8.381021 8.468025 8.852730 4.024527 6.970608 28 H 9.578369 8.816799 9.556253 6.027122 9.381665 29 H 9.824734 9.490401 10.138446 5.732176 9.036227 30 C 9.744867 9.841775 10.001487 5.266175 8.124327 31 C 10.607802 10.770597 11.271402 6.425481 9.167840 32 H 10.201796 10.131697 10.118777 5.586391 8.634769 33 H 9.854125 10.080969 9.975875 5.337370 7.909584 34 N 11.981134 12.162446 12.481786 7.692939 10.367280 35 H 10.266540 10.586470 11.254100 6.360036 8.827576 36 H 10.672119 10.711086 11.445666 6.633528 9.538943 37 H 12.429114 12.489816 12.674037 7.991860 10.828308 38 H 12.116096 12.401584 12.538549 7.802140 10.269464 16 17 18 19 20 16 N 0.000000 17 H 4.470802 0.000000 18 O 2.761333 2.638492 0.000000 19 H 0.996146 5.330073 3.754247 0.000000 20 C 1.399883 4.727282 2.382286 2.070874 0.000000 21 C 2.405874 3.961939 1.362140 3.295799 1.385173 22 C 3.677855 4.848968 2.358999 4.470299 2.407185 23 C 2.426451 6.084137 3.643902 2.613713 1.388264 24 C 4.165019 6.171481 3.619371 4.733493 2.765298 25 H 4.525986 4.711496 2.569620 5.391575 3.370484 26 C 3.688764 6.701275 4.123840 3.989789 2.401512 27 O 2.697452 6.939767 4.704519 2.353221 2.322349 28 H 5.239316 6.953477 4.485845 5.793472 3.839598 29 H 4.557996 7.768489 5.197370 4.691796 3.374384 30 C 3.920607 8.197183 5.872217 3.492956 3.533478 31 C 5.107546 9.333058 7.013599 4.612335 4.658499 32 H 4.256756 8.270037 5.806864 4.039468 3.633331 33 H 4.046273 8.447231 6.282260 3.449459 4.000964 34 N 6.359792 10.639865 8.276492 5.825971 5.938412 35 H 5.115567 9.380998 7.239262 4.485624 4.880057 36 H 5.343767 9.294947 6.902983 5.005589 4.651784 37 H 6.643510 10.801692 8.339504 6.219314 6.086770 38 H 6.494781 10.889766 8.620640 5.858138 6.269344 21 22 23 24 25 21 C 0.000000 22 C 1.380118 0.000000 23 C 2.396002 2.780777 0.000000 24 C 2.381463 1.383695 2.396520 0.000000 25 H 2.121051 1.073207 3.853761 2.152651 0.000000 26 C 2.762034 2.407425 1.385829 1.385226 3.389356 27 O 3.598271 4.131702 1.353826 3.664408 5.203886 28 H 3.355732 2.130507 3.368056 1.074303 2.481525 29 H 3.835477 3.379238 2.135283 2.138249 4.279097 30 C 4.715647 5.043966 2.400218 4.317033 6.099704 31 C 5.785460 5.941048 3.390832 5.002342 6.978877 32 H 4.608229 4.733059 2.481124 3.910442 5.732735 33 H 5.267639 5.783741 3.133680 5.211532 6.834229 34 N 7.041163 7.120033 4.664746 6.092752 8.131799 35 H 6.091803 6.400435 3.757600 5.584489 7.451541 36 H 5.604290 5.542811 3.301630 4.465329 6.529285 37 H 7.076857 7.021295 4.787331 5.925689 7.985537 38 H 7.460322 7.685417 5.106122 6.763397 8.719735 26 27 28 29 30 26 C 0.000000 27 O 2.422307 0.000000 28 H 2.131141 4.545412 0.000000 29 H 1.073621 2.691484 2.457111 0.000000 30 C 2.976185 1.416300 5.013347 2.797145 0.000000 31 C 3.629180 2.425765 5.514734 3.067367 1.526058 32 H 2.687458 2.055165 4.496040 2.443929 1.084717 33 H 3.927648 2.014642 5.966526 3.851288 1.083891 34 N 4.764895 3.725498 6.475823 4.052560 2.497887 35 H 4.221038 2.619428 6.176205 3.796691 2.136717 36 H 3.170772 2.703047 4.835032 2.419489 2.149926 37 H 4.686938 4.054507 6.201445 3.903059 2.736413 38 H 5.414433 4.018350 7.234450 4.823549 2.751791 31 32 33 34 35 31 C 0.000000 32 H 2.168417 0.000000 33 H 2.153142 1.755075 0.000000 34 N 1.448555 2.799032 2.745418 0.000000 35 H 1.083747 3.046781 2.494450 2.069341 0.000000 36 H 1.084546 2.499766 3.046364 2.068585 1.737451 37 H 2.047172 2.632626 3.059826 1.001376 2.922552 38 H 2.044541 3.155344 2.590531 1.001321 2.378889 36 37 38 36 H 0.000000 37 H 2.403946 0.000000 38 H 2.919366 1.619904 0.000000 Stoichiometry C14H16N4O4 Framework group C1[X(C14H16N4O4)] Deg. of freedom 108 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.949377 -0.322568 -0.060982 2 6 0 5.344042 0.013943 -1.485743 3 8 0 5.450351 0.678164 0.764355 4 7 0 1.505779 -1.696139 0.165948 5 6 0 1.430162 0.700526 0.241956 6 6 0 2.756119 0.744439 0.156079 7 7 0 3.488009 -0.408946 0.096999 8 6 0 2.873395 -1.664862 0.088924 9 1 0 5.325024 -1.292651 0.215028 10 1 0 6.423796 0.053442 -1.563597 11 1 0 4.967383 -0.741844 -2.163326 12 1 0 4.946356 0.981221 -1.775228 13 1 0 5.402507 0.398290 1.669285 14 6 0 0.826527 -0.606154 0.234421 15 8 0 3.546688 -2.657384 0.004971 16 7 0 -0.520115 -0.650726 0.295349 17 1 0 3.301607 1.665832 0.168587 18 8 0 0.677536 1.835732 0.385443 19 1 0 -0.959734 -1.535832 0.170323 20 6 0 -1.281528 0.508938 0.107996 21 6 0 -0.659420 1.746122 0.140610 22 6 0 -1.380729 2.909991 -0.032154 23 6 0 -2.650706 0.437376 -0.109967 24 6 0 -2.745169 2.828102 -0.247121 25 1 0 -0.868518 3.852396 0.003699 26 6 0 -3.383546 1.599534 -0.291227 27 8 0 -3.172542 -0.810454 -0.168727 28 1 0 -3.315964 3.727465 -0.386643 29 1 0 -4.438645 1.543909 -0.481845 30 6 0 -4.412588 -1.091506 0.455133 31 6 0 -5.505508 -1.330172 -0.582854 32 1 0 -4.678765 -0.281345 1.125506 33 1 0 -4.264648 -1.985206 1.050308 34 7 0 -6.779204 -1.732340 -0.022253 35 1 0 -5.170149 -2.097043 -1.271296 36 1 0 -5.653990 -0.431320 -1.171291 37 1 0 -7.144195 -1.048161 0.611336 38 1 0 -6.712183 -2.602811 0.468084 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6655013 0.1272812 0.1101318 Standard basis: 6-31G(d) (6D, 7F) There are 362 symmetry adapted cartesian basis functions of A symmetry. There are 362 symmetry adapted basis functions of A symmetry. 362 basis functions, 680 primitive gaussians, 362 cartesian basis functions 80 alpha electrons 80 beta electrons nuclear repulsion energy 1787.6847262844 Hartrees. NAtoms= 38 NActive= 38 NUniq= 38 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 362 RedAO= T EigKep= 2.94D-04 NBF= 362 NBsUse= 362 1.00D-06 EigRej= -1.00D+00 NBFU= 362 Initial guess from the checkpoint file: "gau.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999972 0.007431 -0.000048 -0.000585 Ang= 0.85 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1056.70506153 A.U. after 13 cycles NFock= 13 Conv=0.82D-08 -V/T= 2.0014 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000829370 0.000888561 0.000258893 2 6 0.000007208 0.000027519 -0.000116142 3 8 0.000325724 -0.000922596 -0.000719019 4 7 0.000457915 -0.000266749 -0.000499709 5 6 0.000142599 -0.000186264 -0.000320327 6 6 -0.000422413 -0.000058242 -0.000701690 7 7 0.000188267 0.000164812 0.000633737 8 6 0.002849680 0.001183954 0.001125859 9 1 -0.000167962 -0.000310599 -0.000121698 10 1 0.000136690 0.000111072 0.000016577 11 1 0.000017948 0.000256849 0.000125784 12 1 0.000176421 0.000164432 0.000028870 13 1 0.000186365 -0.000140937 -0.000196939 14 6 0.000288837 0.000040440 0.000452373 15 8 -0.003806880 -0.001017802 -0.000744750 16 7 0.000004512 0.000296993 0.000847291 17 1 0.000156853 -0.000093294 0.000211937 18 8 -0.000281386 0.000537424 0.000511639 19 1 0.000271466 -0.000035316 -0.000317471 20 6 -0.000191094 -0.000842805 -0.000134576 21 6 0.000769515 0.000117485 -0.000068015 22 6 -0.000608060 0.000213411 0.000034146 23 6 -0.000248589 -0.000446166 0.001335652 24 6 0.000506760 -0.000529102 -0.000792386 25 1 0.000023233 -0.000129428 0.000102627 26 6 -0.000012569 0.000452344 0.000028193 27 8 0.000329832 0.000377002 -0.001054508 28 1 -0.000034293 0.000028835 0.000172520 29 1 0.000121866 -0.000334219 -0.000038464 30 6 -0.001102390 -0.000490891 0.000262203 31 6 0.000476018 -0.000594285 0.000421485 32 1 0.000364371 0.000841576 -0.000365930 33 1 0.000098654 0.000119166 -0.000026168 34 7 -0.000243246 0.000335347 0.000032129 35 1 0.000045617 0.000024855 -0.000134709 36 1 -0.000003939 0.000326438 -0.000064120 37 1 0.000076781 -0.000009184 -0.000093755 38 1 -0.000070943 -0.000100640 -0.000091540 ------------------------------------------------------------------- Cartesian Forces: Max 0.003806880 RMS 0.000624776 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004006430 RMS 0.000407434 Search for a local minimum. Step number 75 out of a maximum of 211 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 72 74 75 DE= -2.83D-04 DEPred=-2.58D-04 R= 1.09D+00 TightC=F SS= 1.41D+00 RLast= 3.45D-01 DXNew= 1.8871D+00 1.0355D+00 Trust test= 1.09D+00 RLast= 3.45D-01 DXMaxT set to 1.12D+00 ITU= 1 1 -1 1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 -1 0 1 1 1 1 0 1 1 1 1 0 1 0 Eigenvalues --- 0.00099 0.00171 0.00270 0.00300 0.00321 Eigenvalues --- 0.00574 0.00858 0.01121 0.01151 0.01302 Eigenvalues --- 0.01473 0.01578 0.01654 0.01850 0.01936 Eigenvalues --- 0.01979 0.02160 0.02194 0.02295 0.02339 Eigenvalues --- 0.02374 0.02485 0.02669 0.02757 0.03346 Eigenvalues --- 0.03849 0.04008 0.05294 0.05384 0.05519 Eigenvalues --- 0.05626 0.05853 0.06820 0.07324 0.07629 Eigenvalues --- 0.08490 0.09279 0.10776 0.12167 0.12705 Eigenvalues --- 0.14703 0.15221 0.15728 0.15874 0.15934 Eigenvalues --- 0.15993 0.16015 0.16060 0.16145 0.16442 Eigenvalues --- 0.17612 0.18274 0.19238 0.21674 0.22114 Eigenvalues --- 0.22491 0.23427 0.23599 0.23797 0.23976 Eigenvalues --- 0.24666 0.24852 0.25129 0.25459 0.26022 Eigenvalues --- 0.27629 0.28470 0.29253 0.31339 0.31628 Eigenvalues --- 0.33012 0.33520 0.33660 0.33722 0.33859 Eigenvalues --- 0.33937 0.33963 0.34700 0.35395 0.36267 Eigenvalues --- 0.36595 0.37469 0.38229 0.38736 0.38941 Eigenvalues --- 0.39030 0.39248 0.39536 0.40839 0.41889 Eigenvalues --- 0.42630 0.42809 0.43110 0.44035 0.44681 Eigenvalues --- 0.45342 0.47495 0.50191 0.50954 0.54088 Eigenvalues --- 0.54572 0.55643 0.57482 0.57533 0.60033 Eigenvalues --- 0.65180 0.75877 1.20530 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 75 74 RFO step: Lambda=-2.34914160D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.69719 -0.69719 Iteration 1 RMS(Cart)= 0.09760923 RMS(Int)= 0.00286661 Iteration 2 RMS(Cart)= 0.01010950 RMS(Int)= 0.00004730 Iteration 3 RMS(Cart)= 0.00005309 RMS(Int)= 0.00004416 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004416 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86525 -0.00006 -0.00090 0.00068 -0.00022 2.86503 R2 2.62775 0.00126 -0.00225 0.00056 -0.00169 2.62607 R3 2.78247 -0.00042 0.00263 -0.00005 0.00258 2.78505 R4 2.03385 -0.00024 0.00052 0.00054 0.00105 2.03491 R5 2.04710 0.00002 0.00042 -0.00071 -0.00029 2.04681 R6 2.04598 0.00029 -0.00048 -0.00073 -0.00122 2.04476 R7 2.05066 -0.00021 0.00095 0.00103 0.00198 2.05264 R8 1.79227 0.00025 0.00018 -0.00098 -0.00080 1.79147 R9 2.58919 -0.00075 -0.00053 -0.00339 -0.00393 2.58526 R10 2.43044 -0.00036 0.00108 0.00471 0.00578 2.43622 R11 2.51232 -0.00025 0.00050 0.00179 0.00230 2.51462 R12 2.72005 0.00014 -0.00029 -0.00071 -0.00101 2.71905 R13 2.58811 -0.00032 0.00140 0.00450 0.00585 2.59396 R14 2.58378 -0.00008 -0.00013 -0.00380 -0.00392 2.57986 R15 2.02358 0.00008 -0.00001 0.00007 0.00006 2.02364 R16 2.64233 -0.00031 -0.00165 0.00107 -0.00057 2.64177 R17 2.27198 -0.00401 0.00023 0.00179 0.00202 2.27400 R18 2.54878 -0.00011 -0.00121 0.00235 0.00119 2.54997 R19 1.88244 0.00006 -0.00041 0.00101 0.00060 1.88304 R20 2.64539 0.00024 -0.00110 0.00476 0.00371 2.64911 R21 2.57407 -0.00059 0.00020 0.00290 0.00305 2.57712 R22 2.61760 -0.00034 -0.00102 -0.00892 -0.00997 2.60763 R23 2.62344 0.00033 0.00132 0.00737 0.00869 2.63213 R24 2.60804 0.00017 0.00087 0.00837 0.00922 2.61727 R25 2.61481 -0.00048 -0.00129 -0.00627 -0.00756 2.60725 R26 2.02807 0.00013 -0.00011 -0.00024 -0.00035 2.02772 R27 2.61884 -0.00011 -0.00052 -0.00580 -0.00630 2.61253 R28 2.55836 0.00086 0.00086 -0.00382 -0.00296 2.55540 R29 2.61770 0.00015 0.00156 0.00871 0.01030 2.62800 R30 2.03014 0.00003 -0.00025 -0.00006 -0.00031 2.02983 R31 2.02885 -0.00032 -0.00081 0.00048 -0.00034 2.02851 R32 2.67642 0.00046 -0.00004 -0.00087 -0.00091 2.67551 R33 2.88383 -0.00012 0.00093 -0.00091 0.00002 2.88385 R34 2.04982 -0.00040 0.00020 -0.00319 -0.00299 2.04682 R35 2.04826 0.00013 -0.00069 0.00158 0.00088 2.04914 R36 2.73737 0.00033 -0.00054 0.00069 0.00015 2.73752 R37 2.04799 -0.00005 0.00026 -0.00023 0.00004 2.04802 R38 2.04949 -0.00015 -0.00012 0.00194 0.00183 2.05132 R39 1.89233 0.00002 0.00003 -0.00039 -0.00036 1.89196 R40 1.89222 -0.00005 0.00018 -0.00039 -0.00021 1.89201 A1 1.87993 0.00059 -0.00182 0.00192 0.00008 1.88001 A2 1.95216 -0.00045 -0.00281 0.00102 -0.00181 1.95035 A3 1.92855 -0.00011 0.00385 -0.00215 0.00170 1.93026 A4 1.91357 0.00035 -0.00409 0.00597 0.00187 1.91544 A5 1.95057 -0.00046 0.00204 -0.00037 0.00168 1.95225 A6 1.84005 0.00005 0.00287 -0.00641 -0.00354 1.83652 A7 1.91248 -0.00003 0.00439 -0.00546 -0.00107 1.91141 A8 1.92048 -0.00006 -0.00071 0.00236 0.00164 1.92211 A9 1.93169 0.00012 -0.00635 0.00106 -0.00529 1.92640 A10 1.90417 -0.00002 0.00056 0.00225 0.00281 1.90699 A11 1.88979 0.00006 0.00101 0.00020 0.00121 1.89100 A12 1.90476 -0.00006 0.00121 -0.00042 0.00078 1.90554 A13 1.91322 0.00019 -0.00002 0.00480 0.00478 1.91799 A14 2.10692 -0.00038 -0.00025 -0.00336 -0.00372 2.10320 A15 2.03522 0.00008 0.00054 0.00193 0.00247 2.03770 A16 2.12642 -0.00003 0.00041 0.00008 0.00057 2.12699 A17 2.12063 -0.00005 -0.00124 -0.00226 -0.00372 2.11691 A18 2.10459 -0.00042 -0.00091 -0.00203 -0.00299 2.10161 A19 2.13617 0.00044 0.00147 -0.00544 -0.00396 2.13221 A20 2.04167 -0.00002 -0.00063 0.00770 0.00709 2.04876 A21 2.07879 0.00061 -0.00228 0.00929 0.00691 2.08570 A22 2.08097 -0.00071 0.00049 -0.00775 -0.00737 2.07360 A23 2.12075 0.00010 0.00063 0.00082 0.00130 2.12205 A24 2.04758 0.00040 0.00047 0.00316 0.00356 2.05114 A25 2.14607 0.00000 0.00040 0.00442 0.00484 2.15090 A26 2.08948 -0.00040 -0.00088 -0.00749 -0.00835 2.08113 A27 2.15094 0.00021 -0.00052 -0.00022 -0.00077 2.15017 A28 2.09637 -0.00014 0.00095 0.00074 0.00176 2.09813 A29 2.03585 -0.00007 -0.00045 -0.00051 -0.00103 2.03483 A30 2.05366 -0.00010 0.00392 0.00026 0.00414 2.05780 A31 2.10556 -0.00005 0.00001 -0.00330 -0.00340 2.10216 A32 2.07057 0.00027 0.00080 0.00223 0.00298 2.07354 A33 2.05558 0.00021 -0.00276 -0.00198 -0.00509 2.05048 A34 2.08571 -0.00005 -0.00014 0.00286 0.00265 2.08837 A35 2.11151 0.00001 -0.00122 -0.00538 -0.00653 2.10498 A36 2.08597 0.00004 0.00137 0.00252 0.00388 2.08984 A37 2.09879 0.00012 -0.00076 -0.00209 -0.00302 2.09578 A38 2.07145 -0.00021 0.00150 0.00097 0.00259 2.07404 A39 2.11243 0.00009 -0.00083 0.00107 0.00026 2.11270 A40 2.07706 -0.00011 0.00020 -0.00336 -0.00320 2.07385 A41 2.07934 -0.00001 -0.00036 0.00001 -0.00034 2.07900 A42 2.12679 0.00012 0.00017 0.00335 0.00354 2.13033 A43 2.09306 -0.00017 -0.00099 -0.00222 -0.00324 2.08983 A44 2.02026 0.00001 -0.00675 -0.00976 -0.01652 2.00374 A45 2.16934 0.00017 0.00803 0.01153 0.01955 2.18888 A46 2.10816 0.00016 0.00046 0.00273 0.00319 2.11134 A47 2.08812 -0.00007 0.00025 0.00235 0.00260 2.09072 A48 2.08690 -0.00009 -0.00071 -0.00509 -0.00581 2.08109 A49 2.08966 -0.00001 -0.00016 -0.00074 -0.00088 2.08878 A50 2.09377 0.00013 0.00342 0.00519 0.00860 2.10237 A51 2.09960 -0.00012 -0.00329 -0.00442 -0.00772 2.09188 A52 2.09586 0.00199 -0.00599 0.00662 0.00063 2.09650 A53 1.93743 -0.00049 0.00963 -0.01265 -0.00307 1.93436 A54 1.91651 0.00072 -0.00102 0.01131 0.01019 1.92670 A55 1.86084 0.00004 -0.00703 0.00317 -0.00385 1.85698 A56 1.94059 0.00007 0.00417 0.00301 0.00713 1.94772 A57 1.92015 -0.00016 -0.00671 0.00302 -0.00367 1.91648 A58 1.88595 -0.00018 0.00030 -0.00773 -0.00740 1.87855 A59 1.99315 -0.00002 -0.00242 0.00008 -0.00234 1.99081 A60 1.89772 -0.00009 -0.00035 -0.00236 -0.00272 1.89500 A61 1.91503 0.00030 0.00488 0.00088 0.00576 1.92078 A62 1.89808 0.00004 0.00055 -0.00033 0.00021 1.89829 A63 1.89620 -0.00023 -0.00169 0.00204 0.00036 1.89656 A64 1.85893 0.00001 -0.00091 -0.00036 -0.00126 1.85766 A65 1.95591 -0.00001 -0.00040 0.00005 -0.00035 1.95556 A66 1.95197 0.00001 0.00070 0.00025 0.00095 1.95292 A67 1.88443 -0.00009 0.00108 -0.00067 0.00042 1.88484 D1 1.05252 -0.00017 0.00999 0.00550 0.01549 1.06801 D2 -3.13699 -0.00026 0.01298 0.00633 0.01931 -3.11769 D3 -1.03036 -0.00030 0.00988 0.00805 0.01793 -1.01243 D4 -3.12678 0.00037 0.00199 0.01477 0.01676 -3.11002 D5 -1.03310 0.00029 0.00497 0.01560 0.02057 -1.01253 D6 1.07353 0.00025 0.00187 0.01731 0.01919 1.09272 D7 -1.08261 0.00007 0.00628 0.00604 0.01232 -1.07030 D8 1.01106 -0.00001 0.00927 0.00686 0.01613 1.02719 D9 3.11769 -0.00005 0.00617 0.00858 0.01475 3.13245 D10 -2.90860 0.00010 0.00142 0.00639 0.00782 -2.90079 D11 1.24659 0.00008 0.00848 0.00037 0.00885 1.25544 D12 -0.78712 0.00007 0.00627 0.00477 0.01104 -0.77608 D13 -1.33644 -0.00049 -0.05601 0.00525 -0.05077 -1.38721 D14 1.72772 -0.00039 -0.07679 0.03937 -0.03742 1.69030 D15 0.74774 0.00020 -0.06285 0.01226 -0.05058 0.69716 D16 -2.47129 0.00029 -0.08362 0.04638 -0.03723 -2.50852 D17 2.85000 -0.00013 -0.06092 0.01129 -0.04964 2.80036 D18 -0.36902 -0.00003 -0.08170 0.04541 -0.03629 -0.40531 D19 0.00703 0.00023 0.01637 0.00122 0.01759 0.02461 D20 -3.12331 -0.00002 0.01822 -0.00820 0.01000 -3.11331 D21 -0.00513 -0.00014 -0.00392 -0.00661 -0.01053 -0.01566 D22 3.12916 0.00003 -0.00931 -0.00559 -0.01491 3.11424 D23 -0.02626 0.00007 -0.00266 0.00981 0.00716 -0.01910 D24 -3.12494 0.00002 -0.00045 0.00311 0.00269 -3.12225 D25 3.07015 0.00003 -0.01086 0.00348 -0.00739 3.06275 D26 -0.02853 -0.00002 -0.00866 -0.00321 -0.01187 -0.04039 D27 0.01468 -0.00001 -0.00339 0.00111 -0.00226 0.01242 D28 -3.11984 -0.00017 0.00183 0.00013 0.00197 -3.11788 D29 -3.08189 0.00003 0.00475 0.00735 0.01209 -3.06981 D30 0.06677 -0.00013 0.00997 0.00636 0.01632 0.08309 D31 2.86777 0.00030 -0.01068 -0.01413 -0.02481 2.84297 D32 -0.32120 0.00026 -0.01925 -0.02065 -0.03986 -0.36105 D33 3.09216 0.00009 -0.00545 0.01908 0.01366 3.10582 D34 0.02983 0.00003 0.01582 -0.01547 0.00032 0.03014 D35 -0.09010 0.00015 -0.00750 0.02512 0.01768 -0.07242 D36 3.13076 0.00009 0.01378 -0.00943 0.00433 3.13509 D37 -3.08138 -0.00030 -0.00112 -0.02569 -0.02675 -3.10813 D38 0.04934 -0.00006 -0.00290 -0.01652 -0.01939 0.02995 D39 -0.01914 -0.00018 -0.02250 0.00966 -0.01286 -0.03201 D40 3.11157 0.00006 -0.02428 0.01883 -0.00550 3.10607 D41 -0.13094 0.00009 0.02118 0.00473 0.02592 -0.10502 D42 -2.92268 -0.00032 0.00651 0.00682 0.01332 -2.90936 D43 3.00382 0.00025 0.01613 0.00568 0.02181 3.02563 D44 0.21208 -0.00016 0.00147 0.00777 0.00921 0.22129 D45 -0.23727 0.00023 -0.00312 -0.00880 -0.01194 -0.24921 D46 2.90433 0.00021 -0.00701 -0.00679 -0.01381 2.89052 D47 -3.02569 -0.00011 -0.01857 -0.00629 -0.02486 -3.05056 D48 0.11591 -0.00013 -0.02246 -0.00428 -0.02673 0.08917 D49 0.29728 -0.00016 0.01743 0.02007 0.03747 0.33474 D50 -2.87816 -0.00025 0.01439 0.01811 0.03246 -2.84569 D51 -0.02771 -0.00005 -0.00679 -0.00572 -0.01252 -0.04023 D52 -3.13466 0.00006 -0.00372 -0.00371 -0.00744 3.14109 D53 3.11387 -0.00003 -0.00297 -0.00770 -0.01067 3.10321 D54 0.00693 0.00008 0.00010 -0.00569 -0.00559 0.00134 D55 3.14028 -0.00007 -0.00038 0.00842 0.00804 -3.13487 D56 -0.03476 0.00014 0.00772 -0.00526 0.00249 -0.03227 D57 -0.00131 -0.00008 -0.00426 0.01043 0.00617 0.00486 D58 3.10684 0.00012 0.00384 -0.00325 0.00062 3.10746 D59 -3.11299 0.00015 0.00610 0.00097 0.00708 -3.10590 D60 0.02881 0.00010 0.00363 0.00422 0.00787 0.03668 D61 -0.00551 0.00005 0.00304 -0.00107 0.00196 -0.00355 D62 3.13629 0.00000 0.00057 0.00218 0.00275 3.13903 D63 -0.00151 -0.00018 -0.00204 0.00314 0.00110 -0.00041 D64 -3.13751 0.00002 -0.00176 0.00580 0.00405 -3.13346 D65 3.13987 -0.00012 0.00050 -0.00020 0.00029 3.14016 D66 0.00387 0.00008 0.00077 0.00246 0.00324 0.00711 D67 -0.00557 -0.00003 0.00524 -0.00841 -0.00316 -0.00873 D68 3.11755 0.00011 0.00385 -0.00735 -0.00350 3.11405 D69 -3.11070 -0.00026 -0.00317 0.00696 0.00381 -3.10689 D70 0.01243 -0.00011 -0.00456 0.00802 0.00347 0.01590 D71 2.42330 0.00055 0.04086 0.11821 0.15908 2.58237 D72 -0.75339 0.00076 0.04908 0.10354 0.15262 -0.60077 D73 0.00703 0.00017 -0.00208 0.00160 -0.00047 0.00656 D74 -3.11603 0.00002 -0.00074 0.00043 -0.00031 -3.11634 D75 -3.14016 -0.00003 -0.00235 -0.00104 -0.00338 3.13965 D76 0.01997 -0.00018 -0.00101 -0.00221 -0.00321 0.01676 D77 1.91164 0.00037 -0.06746 -0.01645 -0.08390 1.82774 D78 -0.24129 0.00010 -0.07851 -0.01951 -0.09804 -0.33933 D79 -2.28033 -0.00008 -0.07440 -0.01798 -0.09238 -2.37270 D80 3.05734 -0.00026 -0.00256 0.00210 -0.00048 3.05686 D81 0.93436 -0.00023 -0.00136 0.00421 0.00282 0.93718 D82 -1.09238 -0.00036 -0.00276 0.00548 0.00269 -1.08969 D83 -1.08681 0.00037 0.00566 0.00981 0.01551 -1.07130 D84 3.07340 0.00040 0.00686 0.01192 0.01880 3.09221 D85 1.04666 0.00028 0.00546 0.01319 0.01868 1.06534 D86 1.00185 0.00009 0.00435 0.00406 0.00840 1.01025 D87 -1.12112 0.00011 0.00554 0.00617 0.01170 -1.10942 D88 3.13532 -0.00001 0.00414 0.00744 0.01157 -3.13630 D89 1.03691 0.00005 0.00641 0.00094 0.00735 1.04426 D90 -1.08202 0.00016 0.00478 0.00159 0.00637 -1.07565 D91 -3.12350 -0.00005 0.00472 -0.00229 0.00243 -3.12107 D92 1.04075 0.00006 0.00309 -0.00164 0.00146 1.04221 D93 -1.10682 -0.00014 0.00303 -0.00179 0.00124 -1.10558 D94 3.05743 -0.00004 0.00140 -0.00114 0.00026 3.05769 Item Value Threshold Converged? Maximum Force 0.004006 0.000450 NO RMS Force 0.000407 0.000300 NO Maximum Displacement 0.478648 0.001800 NO RMS Displacement 0.099702 0.001200 NO Predicted change in Energy=-1.290352D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 6.980697 -5.594422 2.773466 2 6 0 6.796461 -5.687752 4.275442 3 8 0 6.712247 -6.847419 2.235812 4 7 0 5.705701 -2.387283 1.406209 5 6 0 3.936525 -4.009672 1.443457 6 6 0 4.774188 -4.913320 1.945894 7 7 0 6.081336 -4.592370 2.174233 8 6 0 6.574105 -3.307975 1.925621 9 1 0 7.975957 -5.260291 2.533952 10 1 0 7.494848 -6.409219 4.681521 11 1 0 6.973229 -4.723248 4.732930 12 1 0 5.788740 -6.016151 4.513158 13 1 0 7.018471 -6.886162 1.339465 14 6 0 4.474616 -2.700280 1.186044 15 8 0 7.724765 -3.061056 2.176739 16 7 0 3.615513 -1.778519 0.703192 17 1 0 4.470282 -5.918845 2.153997 18 8 0 2.641031 -4.324881 1.117034 19 1 0 3.939943 -0.840665 0.613105 20 6 0 2.234148 -2.016592 0.721377 21 6 0 1.764353 -3.293137 0.953427 22 6 0 0.405688 -3.560775 0.978250 23 6 0 1.332409 -0.976352 0.509638 24 6 0 -0.480414 -2.523910 0.770165 25 1 0 0.074604 -4.565283 1.159136 26 6 0 -0.026313 -1.229886 0.539358 27 8 0 1.899140 0.238719 0.333504 28 1 0 -1.537593 -2.712582 0.793566 29 1 0 -0.731747 -0.432398 0.402779 30 6 0 1.283590 1.194136 -0.510780 31 6 0 0.600328 2.283870 0.310511 32 1 0 0.589167 0.709326 -1.185993 33 1 0 2.075887 1.628302 -1.110444 34 7 0 0.041780 3.359202 -0.483359 35 1 0 1.323965 2.700253 1.001542 36 1 0 -0.190285 1.852636 0.916568 37 1 0 -0.649596 3.030126 -1.128398 38 1 0 0.746232 3.842874 -1.005117 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.516109 0.000000 3 O 1.389654 2.347767 0.000000 4 N 3.712242 4.507255 4.646954 0.000000 5 C 3.680671 4.360657 4.047873 2.400733 0.000000 6 C 2.453050 3.180586 2.753337 2.745877 1.330678 7 N 1.473784 2.475146 2.342453 2.365031 2.339612 8 C 2.472245 3.351781 3.555695 1.368060 2.771587 9 H 1.076826 2.146328 2.050567 3.831454 4.366949 10 H 2.137503 1.083125 2.604990 5.486773 5.376295 11 H 2.144411 1.082040 3.288740 4.257985 4.533366 12 H 2.150616 1.086212 2.594259 4.777940 4.108494 13 H 1.930383 3.178905 0.948004 4.686974 4.217038 14 C 4.144443 4.884704 4.827812 1.289190 1.438857 15 O 2.706966 3.487956 3.919851 2.263693 3.973455 16 N 5.492869 6.177499 6.134528 2.287731 2.372569 17 H 2.605988 3.156745 2.428035 3.815413 2.105874 18 O 4.815413 5.394493 4.918299 3.637322 1.372666 19 H 6.042478 6.713171 6.811750 2.477689 3.275988 20 C 6.288216 6.850072 6.758977 3.557820 2.718796 21 C 5.984872 6.487840 6.225680 4.069374 2.339205 22 C 7.112613 7.499166 7.221924 5.445215 3.589531 23 C 7.639021 8.138454 8.148114 4.681907 4.105419 24 C 8.313208 8.674662 8.519109 6.220228 4.708519 25 H 7.166541 7.493642 7.101105 6.042681 3.912030 26 C 8.552111 8.965553 8.935482 5.911597 4.924295 27 O 8.111792 8.639774 8.774858 4.747262 4.840636 28 H 9.207946 9.509551 9.340066 7.276432 5.663106 29 H 9.578541 9.964446 9.996277 6.802146 5.972659 30 C 9.451339 10.032948 10.083684 6.004704 6.159279 31 C 10.432772 10.847096 11.155392 7.006073 7.212658 32 H 9.811535 10.453726 10.310445 6.518238 6.355136 33 H 9.555608 10.237980 10.224046 5.969423 6.463059 34 N 11.786554 12.252317 12.492563 8.286891 8.554645 35 H 10.195095 10.536853 11.032455 6.726545 7.214142 36 H 10.503796 10.814532 11.183752 7.278690 7.188520 37 H 12.158485 12.674646 12.770299 8.727105 8.786677 38 H 11.925133 12.462841 12.664096 8.320197 8.822469 6 7 8 9 10 6 C 0.000000 7 N 1.365204 0.000000 8 C 2.411897 1.397963 0.000000 9 H 3.273763 2.040860 2.479273 0.000000 10 H 4.138038 3.403741 4.249761 2.482651 0.000000 11 H 3.555205 2.712847 3.169114 2.475759 1.765567 12 H 2.972608 2.753786 3.827057 3.045079 1.758879 13 H 3.049044 2.614678 3.653007 2.233167 3.409362 14 C 2.358954 2.671717 2.307406 4.542015 5.924221 15 O 3.491429 2.246284 1.203349 2.242172 4.187720 16 N 3.565644 4.020199 3.547793 5.872639 7.233237 17 H 1.070862 2.086969 3.360784 3.587174 3.972007 18 O 2.362971 3.609005 4.142099 5.598579 6.372564 19 H 4.365640 4.593253 3.840459 6.285870 7.758747 20 C 4.042559 4.852450 4.685414 6.839253 7.915357 21 C 3.559367 4.670622 4.907046 6.704609 7.513137 22 C 4.674346 5.891310 6.245862 7.913124 8.490232 23 C 5.422951 6.196674 5.909049 8.160069 9.213919 24 C 5.890879 7.021858 7.191389 9.061398 9.695315 25 H 4.777679 6.091961 6.664221 8.050127 8.418273 26 C 6.212153 7.161179 7.057315 9.179265 10.027506 27 O 6.116308 6.649697 6.080229 8.485800 9.716599 28 H 6.783045 7.967931 8.211924 10.001370 10.505537 29 H 7.264654 8.176889 7.997717 10.182071 11.032085 30 C 7.451211 7.981936 7.361698 9.783547 11.106337 31 C 8.479100 8.988747 8.340463 10.782298 11.925180 32 H 7.677062 8.340445 7.851137 10.199951 11.523448 33 H 7.708103 8.095028 7.336109 9.774721 11.292198 34 N 9.835222 10.332789 9.639798 12.097562 13.328400 35 H 8.412036 8.785792 8.032229 10.486541 11.601919 36 H 8.454802 9.080366 8.567793 10.949757 11.895142 37 H 10.097874 10.691832 10.083671 12.511754 13.754576 38 H 10.079873 10.474967 9.679255 12.151607 13.527271 11 12 13 14 15 11 H 0.000000 12 H 1.767177 0.000000 13 H 4.024407 3.513046 0.000000 14 C 4.787053 4.877664 4.900648 0.000000 15 O 3.140351 4.235521 3.978859 3.416886 0.000000 16 N 6.015353 6.098875 6.170331 1.349387 4.549966 17 H 3.787492 2.704337 2.844720 3.360969 4.331182 18 O 5.656974 4.929719 5.076576 2.450740 5.344585 19 H 6.422479 6.739000 6.822973 2.017994 4.658322 20 C 6.773289 6.558140 6.854524 2.388104 5.775453 21 C 6.592591 6.023469 6.376881 2.784082 6.089078 22 C 7.653860 6.892147 7.410639 4.164109 7.433370 23 C 7.980870 7.828578 8.242923 3.647317 6.927297 24 C 8.723382 8.093703 8.694056 4.975578 8.342178 25 H 7.770972 6.782760 7.323680 4.779024 7.862773 26 C 8.875992 8.515531 9.069874 4.778977 8.131015 27 O 8.349998 8.468878 8.830824 3.999702 6.944346 28 H 9.591427 8.855738 9.535356 6.025019 9.371547 29 H 9.824880 9.517892 10.128886 5.732627 9.031577 30 C 9.740838 9.875452 10.079855 5.313034 8.174237 31 C 10.453294 10.652333 11.240142 6.373258 9.099925 32 H 10.261714 10.234644 10.266710 5.687591 8.743027 33 H 9.923264 10.190576 10.145309 5.455674 8.043971 34 N 11.856672 12.078492 12.528543 7.691181 10.359734 35 H 10.047180 10.403911 11.155311 6.255110 8.691606 36 H 10.446187 10.516749 11.336296 6.524030 9.401086 37 H 12.352225 12.454496 12.775851 8.028185 10.869975 38 H 12.044880 12.372494 12.647144 7.843143 10.319320 16 17 18 19 20 16 N 0.000000 17 H 4.469649 0.000000 18 O 2.757687 2.638593 0.000000 19 H 0.996464 5.333247 3.752450 0.000000 20 C 1.401848 4.720198 2.377035 2.074672 0.000000 21 C 2.404886 3.956989 1.363755 3.296002 1.379899 22 C 3.681721 4.843945 2.366406 4.474739 2.407021 23 C 2.427654 6.080987 3.646103 2.613112 1.392863 24 C 4.163737 6.160354 3.620391 4.732604 2.761992 25 H 4.529015 4.705727 2.578006 5.395533 3.369139 26 C 3.686562 6.694234 4.126430 3.985990 2.400359 27 O 2.674296 6.916687 4.689432 2.325538 2.312813 28 H 5.237857 6.944456 4.490550 5.791377 3.836098 29 H 4.560807 7.760733 5.199732 4.694210 3.377530 30 C 3.968409 8.237144 5.912019 3.529836 3.567989 31 C 5.074302 9.255242 6.963514 4.583373 4.618674 32 H 4.349387 8.375634 5.904009 4.106937 3.711422 33 H 4.155256 8.564411 6.381334 3.541345 4.082385 34 N 6.369902 10.613644 8.268161 5.834106 5.929336 35 H 5.039803 9.247503 7.148462 4.419540 4.812022 36 H 5.264496 9.145930 6.798401 4.940116 4.570219 37 H 6.683484 10.819952 8.364587 6.251378 6.099755 38 H 6.538437 10.915113 8.649046 5.895250 6.287131 21 22 23 24 25 21 C 0.000000 22 C 1.384997 0.000000 23 C 2.398128 2.785256 0.000000 24 C 2.379973 1.379697 2.397735 0.000000 25 H 2.125071 1.073021 3.858024 2.150941 0.000000 26 C 2.763140 2.410870 1.382493 1.390676 3.393993 27 O 3.588381 4.133068 1.352259 3.672202 5.204713 28 H 3.356405 2.128352 3.366307 1.074139 2.483007 29 H 3.836347 3.378116 2.137298 2.138355 4.278202 30 C 4.744539 5.059357 2.398886 4.310034 6.117285 31 C 5.733350 5.885884 3.347333 4.949145 6.921521 32 H 4.688059 4.790759 2.503814 3.927388 5.795335 33 H 5.345763 5.837699 3.156208 5.226110 6.893230 34 N 7.020344 7.082006 4.631284 6.037799 8.092980 35 H 6.009741 6.328052 3.709375 5.531835 7.373857 36 H 5.504630 5.446467 3.238419 4.388595 6.427962 37 H 7.081300 6.999398 4.760606 5.872009 7.965395 38 H 7.469613 7.672270 5.085570 6.722516 8.708168 26 27 28 29 30 26 C 0.000000 27 O 2.430338 0.000000 28 H 2.132365 4.553347 0.000000 29 H 1.073442 2.716020 2.449763 0.000000 30 C 2.948646 1.415817 4.992278 2.746232 0.000000 31 C 3.576524 2.422825 5.456059 3.026723 1.526069 32 H 2.667619 2.060673 4.489011 2.360624 1.083133 33 H 3.912841 2.011757 5.960350 3.797254 1.084358 34 N 4.702160 3.722158 6.402461 3.969863 2.496069 35 H 4.181250 2.614623 6.126218 3.794466 2.134746 36 H 3.109841 2.703773 4.761468 2.403860 2.154821 37 H 4.617098 4.052797 6.120554 3.786863 2.736700 38 H 5.358649 4.013855 7.171131 4.737568 2.747533 31 32 33 34 35 31 C 0.000000 32 H 2.172288 0.000000 33 H 2.150850 1.749446 0.000000 34 N 1.448636 2.795562 2.743510 0.000000 35 H 1.083766 3.047791 2.484945 2.069575 0.000000 36 H 1.085513 2.517035 3.048711 2.069635 1.737420 37 H 2.046869 2.631342 3.064913 1.001183 2.922397 38 H 2.045155 3.142691 2.585228 1.001211 2.380344 36 37 38 36 H 0.000000 37 H 2.404025 0.000000 38 H 2.920785 1.619906 0.000000 Stoichiometry C14H16N4O4 Framework group C1[X(C14H16N4O4)] Deg. of freedom 108 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.944156 -0.317819 -0.105590 2 6 0 5.315107 -0.094916 -1.558619 3 8 0 5.458088 0.743501 0.629673 4 7 0 1.513033 -1.685225 0.266344 5 6 0 1.428568 0.713933 0.245792 6 6 0 2.752439 0.760632 0.119740 7 7 0 3.483967 -0.391356 0.080098 8 6 0 2.874130 -1.648153 0.133575 9 1 0 5.321303 -1.265165 0.240603 10 1 0 6.393507 -0.078621 -1.658357 11 1 0 4.911864 -0.889845 -2.172047 12 1 0 4.925131 0.857247 -1.906702 13 1 0 5.433459 0.537026 1.554591 14 6 0 0.829874 -0.592833 0.310898 15 8 0 3.556660 -2.636359 0.058406 16 7 0 -0.515141 -0.636641 0.410196 17 1 0 3.289085 1.686494 0.080543 18 8 0 0.672799 1.851882 0.380328 19 1 0 -0.958046 -1.527552 0.354951 20 6 0 -1.282133 0.514314 0.181711 21 6 0 -0.666857 1.748954 0.146761 22 6 0 -1.396536 2.904617 -0.077358 23 6 0 -2.658343 0.422426 -0.012373 24 6 0 -2.758834 2.804028 -0.271237 25 1 0 -0.886782 3.848641 -0.095882 26 6 0 -3.396220 1.568314 -0.244247 27 8 0 -3.150299 -0.837102 0.000786 28 1 0 -3.338706 3.689579 -0.453779 29 1 0 -4.453416 1.508377 -0.420381 30 6 0 -4.457512 -1.084250 0.485191 31 6 0 -5.422384 -1.348406 -0.667255 32 1 0 -4.792276 -0.261289 1.104743 33 1 0 -4.389056 -1.963596 1.115981 34 7 0 -6.757918 -1.719435 -0.246267 35 1 0 -5.016899 -2.143856 -1.281575 36 1 0 -5.489853 -0.472205 -1.304482 37 1 0 -7.187597 -1.007438 0.311231 38 1 0 -6.760011 -2.569629 0.282495 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6646904 0.1275271 0.1105149 Standard basis: 6-31G(d) (6D, 7F) There are 362 symmetry adapted cartesian basis functions of A symmetry. There are 362 symmetry adapted basis functions of A symmetry. 362 basis functions, 680 primitive gaussians, 362 cartesian basis functions 80 alpha electrons 80 beta electrons nuclear repulsion energy 1788.5151156468 Hartrees. NAtoms= 38 NActive= 38 NUniq= 38 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 362 RedAO= T EigKep= 2.96D-04 NBF= 362 NBsUse= 362 1.00D-06 EigRej= -1.00D+00 NBFU= 362 Initial guess from the checkpoint file: "gau.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999975 0.007080 0.000246 -0.000787 Ang= 0.82 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1056.70508636 A.U. after 14 cycles NFock= 14 Conv=0.51D-08 -V/T= 2.0014 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000498087 0.001780178 0.000523353 2 6 -0.001006835 -0.000690506 -0.000627427 3 8 -0.000302175 -0.001329084 -0.000391216 4 7 -0.003025369 -0.000202927 -0.000540251 5 6 -0.001203043 -0.000747290 -0.001207479 6 6 -0.002444009 0.001095768 -0.000840613 7 7 0.000347898 -0.000968731 0.000358552 8 6 0.005338537 -0.000153221 0.000378720 9 1 -0.000391661 -0.000898859 0.000252338 10 1 0.000131979 0.000095152 0.000326035 11 1 0.000359252 0.000462272 0.000164263 12 1 0.000811270 0.000378165 0.000086568 13 1 0.000548398 0.000196725 -0.000533162 14 6 0.001981284 0.001418469 0.001222112 15 8 -0.004813044 0.000436300 -0.001020736 16 7 0.000332412 -0.001477156 0.000459175 17 1 0.000873830 -0.000238486 0.000305490 18 8 0.000326253 0.001514005 0.001743656 19 1 0.000013417 -0.000546477 0.000261015 20 6 0.000564100 0.002419709 -0.000975346 21 6 -0.000404335 -0.002516103 -0.000365335 22 6 0.002451174 -0.000033238 0.000252589 23 6 0.003141510 -0.002438742 0.003689779 24 6 0.000564163 0.002390086 -0.001094776 25 1 -0.000132517 -0.000188345 0.000030154 26 6 -0.002022521 -0.001292259 -0.000026097 27 8 -0.002271402 0.000409111 -0.004007033 28 1 -0.000121867 -0.000243896 0.000013150 29 1 0.000412917 -0.000327872 -0.000104039 30 6 0.001277343 0.001704843 0.001867143 31 6 -0.000338741 -0.000115922 -0.000106679 32 1 -0.000580664 -0.000533749 -0.000022407 33 1 0.000138470 -0.000254271 0.000692125 34 7 -0.000570287 0.000512033 0.000449711 35 1 -0.000003093 0.000048485 -0.000182360 36 1 0.000538732 0.000406480 -0.000702946 37 1 -0.000045789 0.000026955 -0.000233767 38 1 0.000022501 -0.000097601 -0.000094260 ------------------------------------------------------------------- Cartesian Forces: Max 0.005338537 RMS 0.001316330 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004725789 RMS 0.000773177 Search for a local minimum. Step number 76 out of a maximum of 211 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 75 76 DE= -2.48D-05 DEPred=-1.29D-04 R= 1.93D-01 Trust test= 1.93D-01 RLast= 3.22D-01 DXMaxT set to 1.12D+00 ITU= 0 1 1 -1 1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 -1 0 1 1 1 1 0 1 1 1 1 0 1 0 Eigenvalues --- 0.00043 0.00277 0.00293 0.00316 0.00488 Eigenvalues --- 0.00694 0.00862 0.00963 0.01131 0.01208 Eigenvalues --- 0.01459 0.01575 0.01650 0.01854 0.01946 Eigenvalues --- 0.01975 0.02176 0.02196 0.02298 0.02335 Eigenvalues --- 0.02376 0.02458 0.02686 0.02720 0.03451 Eigenvalues --- 0.03831 0.04031 0.05301 0.05393 0.05590 Eigenvalues --- 0.05731 0.05930 0.06895 0.07076 0.08264 Eigenvalues --- 0.08704 0.09503 0.11758 0.12509 0.14157 Eigenvalues --- 0.14768 0.15247 0.15711 0.15933 0.15934 Eigenvalues --- 0.16004 0.16015 0.16104 0.16150 0.16493 Eigenvalues --- 0.17636 0.18880 0.20026 0.21644 0.22118 Eigenvalues --- 0.22871 0.23537 0.23701 0.23818 0.24352 Eigenvalues --- 0.24802 0.25001 0.25107 0.25533 0.26059 Eigenvalues --- 0.28151 0.29201 0.29298 0.31328 0.31976 Eigenvalues --- 0.33395 0.33532 0.33664 0.33729 0.33869 Eigenvalues --- 0.33945 0.33993 0.34685 0.35431 0.36252 Eigenvalues --- 0.36594 0.37607 0.38384 0.38714 0.38813 Eigenvalues --- 0.38991 0.39114 0.39322 0.40937 0.41862 Eigenvalues --- 0.42641 0.42806 0.43085 0.44089 0.44725 Eigenvalues --- 0.45297 0.47439 0.50172 0.50892 0.54491 Eigenvalues --- 0.54721 0.56359 0.57474 0.57537 0.60330 Eigenvalues --- 0.64971 0.79449 1.11697 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 76 75 74 RFO step: Lambda=-6.57891111D-04. DidBck=F Rises=F RFO-DIIS coefs: 0.96520 1.17217 -1.13737 Iteration 1 RMS(Cart)= 0.14971541 RMS(Int)= 0.00690781 Iteration 2 RMS(Cart)= 0.02579844 RMS(Int)= 0.00022747 Iteration 3 RMS(Cart)= 0.00040469 RMS(Int)= 0.00017246 Iteration 4 RMS(Cart)= 0.00000012 RMS(Int)= 0.00017246 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86503 -0.00010 -0.00147 0.00137 -0.00010 2.86493 R2 2.62607 0.00133 -0.00361 0.00684 0.00323 2.62930 R3 2.78505 -0.00029 0.00420 -0.00418 0.00002 2.78507 R4 2.03491 -0.00070 0.00081 -0.00211 -0.00130 2.03360 R5 2.04681 0.00014 0.00069 -0.00025 0.00044 2.04725 R6 2.04476 0.00054 -0.00075 0.00205 0.00130 2.04606 R7 2.05264 -0.00085 0.00148 -0.00302 -0.00154 2.05110 R8 1.79147 0.00067 0.00033 0.00027 0.00059 1.79206 R9 2.58526 0.00002 -0.00073 0.00250 0.00174 2.58700 R10 2.43622 -0.00320 0.00155 -0.00476 -0.00325 2.43296 R11 2.51462 -0.00117 0.00074 -0.00255 -0.00178 2.51284 R12 2.71905 -0.00014 -0.00044 0.00149 0.00101 2.72006 R13 2.59396 -0.00238 0.00209 -0.00641 -0.00446 2.58950 R14 2.57986 0.00043 -0.00008 0.00249 0.00246 2.58232 R15 2.02364 0.00004 -0.00001 0.00001 -0.00000 2.02363 R16 2.64177 0.00076 -0.00267 -0.00011 -0.00276 2.63900 R17 2.27400 -0.00473 0.00031 -0.00423 -0.00392 2.27008 R18 2.54997 -0.00154 -0.00201 0.00060 -0.00128 2.54869 R19 1.88304 -0.00053 -0.00070 0.00070 0.00001 1.88305 R20 2.64911 -0.00098 -0.00192 -0.00150 -0.00328 2.64583 R21 2.57712 -0.00197 0.00022 -0.00319 -0.00310 2.57402 R22 2.60763 0.00123 -0.00132 0.00430 0.00292 2.61055 R23 2.63213 -0.00039 0.00186 -0.00523 -0.00340 2.62873 R24 2.61727 -0.00209 0.00110 -0.00592 -0.00487 2.61240 R25 2.60725 0.00042 -0.00184 0.00391 0.00210 2.60935 R26 2.02772 0.00022 -0.00017 0.00100 0.00083 2.02855 R27 2.61253 0.00088 -0.00063 0.00404 0.00346 2.61599 R28 2.55540 0.00143 0.00151 -0.00193 -0.00041 2.55499 R29 2.62800 -0.00204 0.00219 -0.00570 -0.00344 2.62456 R30 2.02983 0.00016 -0.00040 0.00083 0.00042 2.03025 R31 2.02851 -0.00050 -0.00132 -0.00107 -0.00239 2.02613 R32 2.67551 -0.00004 -0.00004 -0.00390 -0.00394 2.67157 R33 2.88385 0.00027 0.00152 0.00254 0.00407 2.88792 R34 2.04682 0.00063 0.00043 0.00117 0.00161 2.04843 R35 2.04914 -0.00038 -0.00116 -0.00130 -0.00246 2.04668 R36 2.73752 0.00049 -0.00089 0.00091 0.00002 2.73755 R37 2.04802 -0.00010 0.00043 -0.00083 -0.00040 2.04762 R38 2.05132 -0.00095 -0.00026 -0.00237 -0.00262 2.04870 R39 1.89196 0.00017 0.00006 -0.00040 -0.00034 1.89162 R40 1.89201 0.00002 0.00030 -0.00096 -0.00066 1.89136 A1 1.88001 0.00089 -0.00297 0.01292 0.00991 1.88992 A2 1.95035 -0.00042 -0.00452 0.00088 -0.00367 1.94667 A3 1.93026 -0.00036 0.00623 -0.00650 -0.00026 1.93000 A4 1.91544 -0.00014 -0.00674 0.00630 -0.00047 1.91497 A5 1.95225 -0.00056 0.00327 -0.00828 -0.00502 1.94723 A6 1.83652 0.00054 0.00481 -0.00587 -0.00105 1.83547 A7 1.91141 0.00034 0.00720 0.00255 0.00975 1.92117 A8 1.92211 -0.00034 -0.00122 -0.00039 -0.00165 1.92047 A9 1.92640 0.00044 -0.01017 0.00607 -0.00411 1.92229 A10 1.90699 -0.00021 0.00082 -0.00558 -0.00478 1.90220 A11 1.89100 -0.00020 0.00161 -0.00115 0.00048 1.89148 A12 1.90554 -0.00005 0.00195 -0.00162 0.00028 1.90581 A13 1.91799 -0.00058 -0.00020 -0.00167 -0.00187 1.91612 A14 2.10320 0.00039 -0.00028 0.00062 -0.00008 2.10312 A15 2.03770 -0.00006 0.00080 -0.00085 -0.00002 2.03768 A16 2.12699 -0.00021 0.00065 0.00232 0.00328 2.13028 A17 2.11691 0.00027 -0.00189 -0.00155 -0.00411 2.11280 A18 2.10161 -0.00000 -0.00138 -0.00026 -0.00178 2.09983 A19 2.13221 0.00097 0.00253 0.01066 0.01327 2.14547 A20 2.04876 -0.00097 -0.00127 -0.01048 -0.01169 2.03707 A21 2.08570 -0.00036 -0.00396 -0.00275 -0.00725 2.07845 A22 2.07360 0.00091 0.00105 0.00042 0.00094 2.07455 A23 2.12205 -0.00055 0.00098 0.00070 0.00091 2.12296 A24 2.05114 -0.00041 0.00064 -0.00212 -0.00170 2.04945 A25 2.15090 -0.00135 0.00048 -0.00260 -0.00201 2.14890 A26 2.08113 0.00176 -0.00114 0.00472 0.00369 2.08482 A27 2.15017 0.00063 -0.00082 0.00167 0.00076 2.15094 A28 2.09813 -0.00073 0.00149 0.00020 0.00201 2.10014 A29 2.03483 0.00010 -0.00070 -0.00185 -0.00284 2.03199 A30 2.05780 -0.00030 0.00626 -0.00850 -0.00250 2.05530 A31 2.10216 0.00023 0.00014 -0.00448 -0.00499 2.09717 A32 2.07354 0.00011 0.00120 -0.00559 -0.00466 2.06888 A33 2.05048 0.00001 -0.00432 -0.00269 -0.00814 2.04234 A34 2.08837 -0.00101 -0.00032 -0.00335 -0.00396 2.08441 A35 2.10498 0.00149 -0.00176 0.00501 0.00353 2.10851 A36 2.08984 -0.00048 0.00209 -0.00166 0.00040 2.09024 A37 2.09578 0.00058 -0.00113 -0.00155 -0.00323 2.09255 A38 2.07404 -0.00079 0.00236 -0.00022 0.00257 2.07661 A39 2.11270 0.00020 -0.00137 0.00165 0.00036 2.11305 A40 2.07385 0.00015 0.00043 -0.00077 -0.00051 2.07335 A41 2.07900 -0.00001 -0.00058 0.00100 0.00046 2.07946 A42 2.13033 -0.00014 0.00016 -0.00022 -0.00002 2.13031 A43 2.08983 -0.00021 -0.00150 0.00074 -0.00099 2.08884 A44 2.00374 0.00212 -0.01043 -0.00027 -0.01079 1.99295 A45 2.18888 -0.00189 0.01242 0.00013 0.01246 2.20135 A46 2.11134 0.00018 0.00064 0.00016 0.00077 2.11212 A47 2.09072 -0.00031 0.00032 -0.00350 -0.00316 2.08756 A48 2.08109 0.00013 -0.00096 0.00335 0.00240 2.08349 A49 2.08878 0.00015 -0.00022 -0.00003 -0.00025 2.08853 A50 2.10237 -0.00019 0.00528 -0.00127 0.00400 2.10638 A51 2.09188 0.00004 -0.00509 0.00142 -0.00368 2.08820 A52 2.09650 0.00395 -0.00979 0.02621 0.01641 2.11291 A53 1.93436 0.00202 0.01581 0.00751 0.02317 1.95752 A54 1.92670 -0.00083 -0.00202 -0.00863 -0.01109 1.91560 A55 1.85698 -0.00087 -0.01134 0.00055 -0.01065 1.84634 A56 1.94772 -0.00053 0.00655 0.00025 0.00660 1.95432 A57 1.91648 -0.00036 -0.01082 -0.00379 -0.01445 1.90204 A58 1.87855 0.00050 0.00075 0.00401 0.00480 1.88335 A59 1.99081 0.00084 -0.00386 0.00215 -0.00171 1.98910 A60 1.89500 -0.00022 -0.00048 0.00052 0.00002 1.89502 A61 1.92078 -0.00021 0.00775 0.00309 0.01085 1.93163 A62 1.89829 -0.00023 0.00088 0.00028 0.00114 1.89944 A63 1.89656 -0.00042 -0.00276 -0.00373 -0.00648 1.89008 A64 1.85766 0.00021 -0.00144 -0.00265 -0.00411 1.85355 A65 1.95556 0.00015 -0.00064 0.00211 0.00146 1.95703 A66 1.95292 -0.00013 0.00111 -0.00162 -0.00051 1.95241 A67 1.88484 -0.00009 0.00175 -0.00226 -0.00051 1.88433 D1 1.06801 -0.00004 0.01576 -0.00341 0.01234 1.08035 D2 -3.11769 -0.00029 0.02050 -0.00894 0.01155 -3.10613 D3 -1.01243 -0.00028 0.01549 -0.00731 0.00820 -1.00424 D4 -3.11002 0.00011 0.00266 0.01334 0.01599 -3.09403 D5 -1.01253 -0.00014 0.00740 0.00780 0.01520 -0.99733 D6 1.09272 -0.00013 0.00238 0.00944 0.01185 1.10457 D7 -1.07030 0.00030 0.00982 0.00244 0.01224 -1.05805 D8 1.02719 0.00005 0.01456 -0.00309 0.01146 1.03865 D9 3.13245 0.00006 0.00955 -0.00145 0.00810 3.14055 D10 -2.90079 0.00020 0.00205 -0.00517 -0.00311 -2.90389 D11 1.25544 0.00024 0.01353 -0.01804 -0.00452 1.25092 D12 -0.77608 -0.00001 0.00984 -0.00978 0.00005 -0.77603 D13 -1.38721 -0.00035 -0.08961 0.01612 -0.07357 -1.46078 D14 1.69030 -0.00044 -0.12397 -0.01235 -0.13626 1.55404 D15 0.69716 0.00040 -0.10076 0.03700 -0.06383 0.63333 D16 -2.50852 0.00031 -0.13513 0.00853 -0.12652 -2.63503 D17 2.80036 -0.00002 -0.09766 0.02711 -0.07062 2.72974 D18 -0.40531 -0.00012 -0.13202 -0.00135 -0.13331 -0.53862 D19 0.02461 -0.00022 0.02609 0.00416 0.03020 0.05482 D20 -3.11331 0.00030 0.02937 0.00404 0.03337 -3.07993 D21 -0.01566 0.00007 -0.00603 0.00180 -0.00422 -0.01988 D22 3.11424 0.00036 -0.01467 0.00481 -0.00991 3.10433 D23 -0.01910 -0.00019 -0.00459 -0.00340 -0.00799 -0.02709 D24 -3.12225 -0.00009 -0.00083 -0.00087 -0.00167 -3.12392 D25 3.06275 -0.00011 -0.01746 -0.00494 -0.02247 3.04028 D26 -0.04039 -0.00001 -0.01371 -0.00241 -0.01616 -0.05655 D27 0.01242 0.00014 -0.00546 -0.00232 -0.00771 0.00471 D28 -3.11788 -0.00014 0.00291 -0.00523 -0.00225 -3.12013 D29 -3.06981 0.00008 0.00732 -0.00094 0.00635 -3.06345 D30 0.08309 -0.00020 0.01569 -0.00385 0.01181 0.09489 D31 2.84297 0.00045 -0.01656 -0.02441 -0.04089 2.80208 D32 -0.36105 0.00052 -0.03002 -0.02599 -0.05583 -0.41689 D33 3.10582 -0.00001 -0.00937 -0.01963 -0.02907 3.07675 D34 0.03014 0.00003 0.02580 0.00966 0.03543 0.06558 D35 -0.07242 -0.00006 -0.01285 -0.02160 -0.03448 -0.10690 D36 3.13509 -0.00002 0.02233 0.00769 0.03003 -3.11807 D37 -3.10813 0.00027 -0.00089 0.01928 0.01841 -3.08971 D38 0.02995 -0.00023 -0.00406 0.01938 0.01535 0.04530 D39 -0.03201 0.00018 -0.03625 -0.00993 -0.04625 -0.07826 D40 3.10607 -0.00032 -0.03942 -0.00983 -0.04931 3.05675 D41 -0.10502 -0.00017 0.03364 -0.02925 0.00445 -0.10057 D42 -2.90936 -0.00032 0.01016 0.03279 0.04293 -2.86643 D43 3.02563 0.00011 0.02555 -0.02642 -0.00084 3.02479 D44 0.22129 -0.00004 0.00207 0.03562 0.03763 0.25892 D45 -0.24921 0.00020 -0.00468 -0.03831 -0.04293 -0.29215 D46 2.89052 0.00013 -0.01095 -0.03875 -0.04969 2.84083 D47 -3.05056 0.00013 -0.02943 0.02484 -0.00457 -3.05513 D48 0.08917 0.00006 -0.03570 0.02439 -0.01133 0.07784 D49 0.33474 -0.00046 0.02713 0.02378 0.05079 0.38553 D50 -2.84569 -0.00041 0.02235 0.02046 0.04275 -2.80295 D51 -0.04023 0.00011 -0.01064 0.00756 -0.00314 -0.04336 D52 3.14109 0.00009 -0.00581 0.01100 0.00503 -3.13707 D53 3.10321 0.00017 -0.00448 0.00799 0.00355 3.10676 D54 0.00134 0.00015 0.00035 0.01143 0.01171 0.01305 D55 -3.13487 -0.00022 -0.00091 -0.02030 -0.02106 3.12725 D56 -0.03227 0.00031 0.01251 -0.00451 0.00769 -0.02459 D57 0.00486 -0.00029 -0.00717 -0.02074 -0.02785 -0.02299 D58 3.10746 0.00024 0.00625 -0.00496 0.00090 3.10836 D59 -3.10590 0.00007 0.00970 0.00791 0.01762 -3.08828 D60 0.03668 -0.00009 0.00566 -0.00067 0.00498 0.04166 D61 -0.00355 0.00012 0.00489 0.00448 0.00940 0.00585 D62 3.13903 -0.00004 0.00084 -0.00410 -0.00324 3.13580 D63 -0.00041 -0.00026 -0.00336 -0.01120 -0.01452 -0.01493 D64 -3.13346 -0.00017 -0.00302 -0.01235 -0.01541 3.13432 D65 3.14016 -0.00010 0.00080 -0.00235 -0.00150 3.13866 D66 0.00711 -0.00001 0.00114 -0.00351 -0.00239 0.00473 D67 -0.00873 0.00015 0.00866 0.01415 0.02281 0.01408 D68 3.11405 0.00036 0.00640 0.02148 0.02794 -3.14119 D69 -3.10689 -0.00055 -0.00530 -0.00342 -0.00905 -3.11594 D70 0.01590 -0.00033 -0.00757 0.00391 -0.00392 0.01197 D71 2.58237 0.00040 0.06112 0.14492 0.20601 2.78838 D72 -0.60077 0.00102 0.07476 0.16175 0.23654 -0.36423 D73 0.00656 0.00013 -0.00337 0.00188 -0.00156 0.00500 D74 -3.11634 -0.00008 -0.00120 -0.00537 -0.00672 -3.12306 D75 3.13965 0.00004 -0.00371 0.00300 -0.00070 3.13895 D76 0.01676 -0.00017 -0.00154 -0.00426 -0.00586 0.01090 D77 1.82774 0.00005 -0.10713 0.07462 -0.03249 1.79526 D78 -0.33933 -0.00012 -0.12467 0.07513 -0.04950 -0.38883 D79 -2.37270 0.00021 -0.11815 0.07452 -0.04371 -2.41641 D80 3.05686 0.00008 -0.00415 0.01635 0.01206 3.06892 D81 0.93718 -0.00002 -0.00232 0.01418 0.01172 0.94890 D82 -1.08969 -0.00003 -0.00460 0.01536 0.01061 -1.07908 D83 -1.07130 0.00009 0.00870 0.01082 0.01966 -1.05164 D84 3.09221 -0.00000 0.01053 0.00865 0.01931 3.11152 D85 1.06534 -0.00001 0.00825 0.00983 0.01821 1.08354 D86 1.01025 0.00015 0.00680 0.01350 0.02032 1.03057 D87 -1.10942 0.00005 0.00863 0.01132 0.01997 -1.08945 D88 -3.13630 0.00004 0.00635 0.01250 0.01886 -3.11743 D89 1.04426 -0.00009 0.01020 -0.00765 0.00254 1.04680 D90 -1.07565 0.00002 0.00758 -0.00506 0.00252 -1.07313 D91 -3.12107 0.00002 0.00761 -0.00534 0.00226 -3.11881 D92 1.04221 0.00012 0.00500 -0.00275 0.00224 1.04445 D93 -1.10558 -0.00008 0.00489 -0.01034 -0.00545 -1.11103 D94 3.05769 0.00002 0.00228 -0.00775 -0.00547 3.05223 Item Value Threshold Converged? Maximum Force 0.004726 0.000450 NO RMS Force 0.000773 0.000300 NO Maximum Displacement 0.832385 0.001800 NO RMS Displacement 0.168263 0.001200 NO Predicted change in Energy=-3.711831D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 6.936490 -5.570322 2.838739 2 6 0 6.795427 -5.466183 4.344621 3 8 0 6.600048 -6.865394 2.457311 4 7 0 5.700874 -2.434632 1.284758 5 6 0 3.929710 -4.052452 1.366468 6 6 0 4.756477 -4.932722 1.923046 7 7 0 6.064386 -4.605375 2.145645 8 6 0 6.556086 -3.326976 1.873352 9 1 0 7.936570 -5.315354 2.533944 10 1 0 7.480233 -6.150758 4.830480 11 1 0 7.016653 -4.457156 4.669001 12 1 0 5.784395 -5.723674 4.643950 13 1 0 6.877127 -7.018998 1.563476 14 6 0 4.475984 -2.757710 1.054887 15 8 0 7.689278 -3.055441 2.165244 16 7 0 3.625243 -1.861626 0.514247 17 1 0 4.458936 -5.928672 2.180519 18 8 0 2.644820 -4.379493 1.020295 19 1 0 3.953269 -0.929615 0.385003 20 6 0 2.243771 -2.083430 0.565699 21 6 0 1.769730 -3.350213 0.846645 22 6 0 0.412713 -3.608432 0.900623 23 6 0 1.346529 -1.042993 0.347739 24 6 0 -0.471021 -2.574919 0.660841 25 1 0 0.078433 -4.605462 1.116276 26 6 0 -0.014633 -1.292033 0.387278 27 8 0 1.931521 0.154976 0.122641 28 1 0 -1.528403 -2.762470 0.692805 29 1 0 -0.720448 -0.502207 0.221244 30 6 0 1.229433 1.200276 -0.520059 31 6 0 0.745984 2.262033 0.467062 32 1 0 0.414560 0.789007 -1.104745 33 1 0 1.936062 1.652107 -1.205284 34 7 0 0.104309 3.399565 -0.159717 35 1 0 1.595738 2.612223 1.040974 36 1 0 0.053977 1.832591 1.182628 37 1 0 -0.703199 3.133223 -0.687919 38 1 0 0.726938 3.887711 -0.772721 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.516056 0.000000 3 O 1.391363 2.357521 0.000000 4 N 3.711356 4.444222 4.670659 0.000000 5 C 3.675899 4.368107 4.029055 2.400216 0.000000 6 C 2.448977 3.210285 2.723861 2.745861 1.329735 7 N 1.473794 2.472025 2.343450 2.363343 2.338735 8 C 2.471696 3.277295 3.586550 1.368981 2.771479 9 H 1.076136 2.145578 2.048118 3.854525 4.360372 10 H 2.144667 1.083356 2.630088 5.435794 5.385952 11 H 2.143694 1.082727 3.296171 4.156318 4.538692 12 H 2.147004 1.085396 2.598115 4.702015 4.120039 13 H 1.930927 3.186327 0.948318 4.741062 4.186463 14 C 4.140894 4.851597 4.832340 1.287469 1.439394 15 O 2.710151 3.370509 3.973345 2.261506 3.970696 16 N 5.488355 6.141226 6.136991 2.286977 2.370380 17 H 2.588424 3.218140 2.353385 3.814854 2.112572 18 O 4.810743 5.427668 4.887592 3.632064 1.370305 19 H 6.037929 6.658595 6.821537 2.475632 3.273521 20 C 6.272698 6.814752 6.739624 3.548514 2.713056 21 C 5.965965 6.478487 6.187303 4.060065 2.329994 22 C 7.082724 7.486749 7.163393 5.430471 3.575394 23 C 7.612454 8.076520 8.120968 4.666367 4.094812 24 C 8.281721 8.644704 8.463776 6.204936 4.695471 25 H 7.136581 7.502071 7.031155 6.029323 3.898815 26 C 8.522413 8.914091 8.893897 5.897289 4.912899 27 O 8.075020 8.548691 8.748224 4.718538 4.821029 28 H 9.172976 9.483247 9.274653 7.260877 5.648795 29 H 9.548077 9.906144 9.953885 6.789603 5.961523 30 C 9.470640 9.954249 10.137222 6.038518 6.200132 31 C 10.261238 10.552561 11.024567 6.875916 7.128658 32 H 9.926113 10.466063 10.466058 6.636768 6.473246 33 H 9.670671 10.251094 10.378593 6.088969 6.567385 34 N 11.667404 11.985892 12.426297 8.212545 8.514429 35 H 9.935272 10.159305 10.810844 6.510170 7.069036 36 H 10.242793 10.426766 10.960420 7.078634 7.049031 37 H 12.105944 12.470190 12.775063 8.712325 8.793082 38 H 11.876682 12.268214 12.671062 8.303329 8.824969 6 7 8 9 10 6 C 0.000000 7 N 1.366504 0.000000 8 C 2.412361 1.396501 0.000000 9 H 3.260766 2.039588 2.509136 0.000000 10 H 4.166009 3.406049 4.191945 2.486005 0.000000 11 H 3.588151 2.701131 3.050423 2.478148 1.763312 12 H 3.014223 2.751457 3.743779 3.041497 1.758709 13 H 2.996498 2.612479 3.718887 2.228594 3.433787 14 C 2.358612 2.669577 2.306681 4.550254 5.898592 15 O 3.490583 2.245652 1.201273 2.303107 4.090010 16 N 3.563149 4.017342 3.547430 5.881747 7.203296 17 H 1.070859 2.080818 3.355773 3.548944 4.024903 18 O 2.362227 3.607059 4.139264 5.582973 6.405943 19 H 4.362978 4.589976 3.838903 6.302328 7.711166 20 C 4.034172 4.842885 4.674658 6.835736 7.883657 21 C 3.547341 4.659067 4.895291 6.688698 7.504921 22 C 4.654823 5.872426 6.226272 7.886048 8.476853 23 C 5.407340 6.179094 5.889275 8.152374 9.154592 24 C 5.871893 7.002781 7.170495 9.039141 9.664106 25 H 4.758369 6.073816 6.645878 8.016486 8.424363 26 C 6.194892 7.143148 7.037312 9.166074 9.976085 27 O 6.091510 6.620729 6.047775 8.473459 9.628823 28 H 6.761893 7.947169 8.189709 9.974604 10.476468 29 H 7.247227 8.159246 7.978517 10.171476 10.972801 30 C 7.484815 8.011762 7.389023 9.836974 11.033516 31 C 8.364714 8.846713 8.183640 10.648630 11.626030 32 H 7.794738 8.460788 7.970491 10.348136 11.546037 33 H 7.816723 8.211447 7.457472 9.926401 11.316050 34 N 9.767680 10.242865 9.539662 12.022892 13.058139 35 H 8.227667 8.560539 7.782801 10.260681 11.215055 36 H 8.272314 8.860013 8.329205 10.726343 11.497389 37 H 10.083881 10.663733 10.049453 12.506177 13.550410 38 H 10.065008 10.446900 9.645330 12.149454 13.333181 11 12 13 14 15 11 H 0.000000 12 H 1.767245 0.000000 13 H 4.028249 3.515856 0.000000 14 C 4.733386 4.836347 4.917594 0.000000 15 O 2.947207 4.109992 4.090416 3.412740 0.000000 16 N 5.958222 6.052420 6.186608 1.348709 4.546137 17 H 3.860028 2.804881 2.723454 3.364868 4.323286 18 O 5.694911 4.979421 5.017416 2.446331 5.339530 19 H 6.338809 6.668932 6.856991 2.015913 4.652543 20 C 6.726966 6.513027 6.842761 2.382590 5.758203 21 C 6.585281 6.014181 6.329245 2.778171 6.071791 22 C 7.650689 6.880532 7.338936 4.154238 7.406313 23 C 7.904437 7.749894 8.232750 3.637829 6.898097 24 C 8.699047 8.056677 8.634806 4.966038 8.311715 25 H 7.796330 6.800948 7.228236 4.770368 7.837593 26 C 8.819872 8.449108 9.037584 4.770697 8.100680 27 O 8.234059 8.357356 8.831814 3.978330 6.901505 28 H 9.576016 8.823678 9.461979 6.015296 9.339141 29 H 9.761501 9.441241 10.099174 5.725833 9.001202 30 C 9.613782 9.765027 10.187936 5.355950 8.188503 31 C 10.105696 10.324897 11.177235 6.281422 8.908910 32 H 10.219883 10.212622 10.480894 5.808475 8.854046 33 H 9.881433 10.169825 10.357037 5.568309 8.162166 34 N 11.524977 11.771664 12.545394 7.648453 10.227624 35 H 9.618992 10.000673 10.996658 6.093618 8.397477 36 H 10.009724 10.095325 11.182623 6.375055 9.119003 37 H 12.079179 12.205013 12.868478 8.035198 10.810817 38 H 11.781751 12.136594 12.737306 7.845835 10.262221 16 17 18 19 20 16 N 0.000000 17 H 4.473519 0.000000 18 O 2.748994 2.652752 0.000000 19 H 0.996468 5.335742 3.743967 0.000000 20 C 1.400111 4.722339 2.374743 2.070344 0.000000 21 C 2.401939 3.957209 1.362114 3.292454 1.381443 22 C 3.677087 4.836690 2.364563 4.469616 2.406362 23 C 2.427020 6.075856 3.642818 2.609471 1.391064 24 C 4.160487 6.153175 3.618585 4.728366 2.760562 25 H 4.524483 4.698118 2.578103 5.390823 3.369343 26 C 3.686361 6.687822 4.123810 3.984419 2.399694 27 O 2.662468 6.901700 4.677177 2.309250 2.303098 28 H 5.234833 6.934433 4.487516 5.788163 3.834912 29 H 4.562774 7.753149 5.195850 4.696076 3.377205 30 C 4.023051 8.279174 5.959013 3.574193 3.604230 31 C 5.029605 9.154758 6.929755 4.525487 4.597406 32 H 4.467156 8.501597 6.016914 4.206599 3.793058 33 H 4.261038 8.677371 6.468055 3.641899 4.145516 34 N 6.366423 10.557248 8.268033 5.818334 5.930157 35 H 4.940815 9.079832 7.070013 4.304982 4.763925 36 H 5.181497 8.979792 6.732667 4.844633 4.528909 37 H 6.717822 10.816355 8.400484 6.272202 6.121247 38 H 6.565923 10.909208 8.674090 5.912375 6.304497 21 22 23 24 25 21 C 0.000000 22 C 1.382420 0.000000 23 C 2.398181 2.785529 0.000000 24 C 2.378354 1.380808 2.397564 0.000000 25 H 2.123402 1.073461 3.858744 2.152307 0.000000 26 C 2.762440 2.410779 1.384321 1.388856 3.393952 27 O 3.582836 4.132224 1.352041 3.676165 5.204135 28 H 3.353623 2.127621 3.367626 1.074363 2.481506 29 H 3.834482 3.375537 2.140291 2.133447 4.275044 30 C 4.781919 5.080260 2.408120 4.305597 6.140765 31 C 5.717469 5.895881 3.361263 4.991468 6.930339 32 H 4.772584 4.833113 2.516843 3.900967 5.843476 33 H 5.409371 5.867599 3.165911 5.210012 6.928030 34 N 7.024664 7.094467 4.640791 6.057951 8.106127 35 H 5.968139 6.333703 3.728711 5.596644 7.375830 36 H 5.469749 5.460124 3.261397 4.469231 6.438441 37 H 7.106702 7.015600 4.766000 5.869918 7.984567 38 H 7.489814 7.687066 5.094229 6.727242 8.724842 26 27 28 29 30 26 C 0.000000 27 O 2.439546 0.000000 28 H 2.132377 4.561541 0.000000 29 H 1.072179 2.733963 2.446212 0.000000 30 C 2.929601 1.413734 4.977957 2.692585 0.000000 31 C 3.635421 2.442092 5.519912 3.138769 1.528221 32 H 2.596357 2.051742 4.429366 2.171111 1.083982 33 H 3.874200 2.001202 5.923998 3.705820 1.083056 34 N 4.724875 3.734406 6.431425 4.006143 2.496522 35 H 4.273620 2.644645 6.226460 3.966906 2.136492 36 H 3.224990 2.731874 4.884510 2.641074 2.163484 37 H 4.605764 4.058166 6.111183 3.747429 2.738527 38 H 5.359596 4.023184 7.173510 4.728030 2.745660 31 32 33 34 35 31 C 0.000000 32 H 2.179501 0.000000 33 H 2.141270 1.752147 0.000000 34 N 1.448647 2.793626 2.739003 0.000000 35 H 1.083554 3.053426 2.466438 2.070248 0.000000 36 H 1.084126 2.539914 3.045808 2.063936 1.733470 37 H 2.047703 2.630300 3.070354 1.001002 2.923291 38 H 2.044567 3.132058 2.578181 1.000863 2.381423 36 37 38 36 H 0.000000 37 H 2.400814 0.000000 38 H 2.915439 1.619177 0.000000 Stoichiometry C14H16N4O4 Framework group C1[X(C14H16N4O4)] Deg. of freedom 108 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.913335 -0.331372 -0.180212 2 6 0 5.186264 -0.344426 -1.671441 3 8 0 5.454404 0.834586 0.352402 4 7 0 1.499370 -1.648377 0.439869 5 6 0 1.427224 0.744637 0.268643 6 6 0 2.744185 0.773545 0.087058 7 7 0 3.468565 -0.385012 0.105853 8 6 0 2.853030 -1.631732 0.236313 9 1 0 5.325676 -1.208453 0.287520 10 1 0 6.254099 -0.352740 -1.853977 11 1 0 4.745050 -1.224761 -2.121593 12 1 0 4.766659 0.542294 -2.135926 13 1 0 5.485048 0.771426 1.298118 14 6 0 0.825940 -0.551093 0.445835 15 8 0 3.517695 -2.629469 0.160166 16 7 0 -0.513274 -0.574764 0.603834 17 1 0 3.294588 1.683471 -0.038767 18 8 0 0.682153 1.889926 0.373122 19 1 0 -0.962371 -1.464019 0.625880 20 6 0 -1.279041 0.553646 0.286656 21 6 0 -0.656964 1.779472 0.149697 22 6 0 -1.380794 2.916459 -0.157574 23 6 0 -2.653573 0.451990 0.098544 24 6 0 -2.747878 2.810768 -0.320491 25 1 0 -0.866609 3.854074 -0.251439 26 6 0 -3.390633 1.585746 -0.197574 27 8 0 -3.137878 -0.804489 0.219890 28 1 0 -3.324090 3.687269 -0.552826 29 1 0 -4.450895 1.525968 -0.345361 30 6 0 -4.507889 -1.036113 0.480777 31 6 0 -5.266864 -1.474849 -0.770993 32 1 0 -4.948422 -0.155731 0.934513 33 1 0 -4.537820 -1.836736 1.209555 34 7 0 -6.654111 -1.814878 -0.529115 35 1 0 -4.764499 -2.336141 -1.195134 36 1 0 -5.233433 -0.701186 -1.529714 37 1 0 -7.171589 -1.044012 -0.154966 38 1 0 -6.744277 -2.584006 0.104950 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6403107 0.1294608 0.1119719 Standard basis: 6-31G(d) (6D, 7F) There are 362 symmetry adapted cartesian basis functions of A symmetry. There are 362 symmetry adapted basis functions of A symmetry. 362 basis functions, 680 primitive gaussians, 362 cartesian basis functions 80 alpha electrons 80 beta electrons nuclear repulsion energy 1790.7367014371 Hartrees. NAtoms= 38 NActive= 38 NUniq= 38 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 362 RedAO= T EigKep= 2.98D-04 NBF= 362 NBsUse= 362 1.00D-06 EigRej= -1.00D+00 NBFU= 362 Initial guess from the checkpoint file: "gau.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999846 0.017543 -0.000022 -0.000147 Ang= 2.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1056.70474629 A.U. after 14 cycles NFock= 14 Conv=0.54D-08 -V/T= 2.0014 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001476665 0.002061048 -0.000319460 2 6 -0.000878951 -0.000615519 0.000147778 3 8 0.000156038 0.000680411 0.000672806 4 7 -0.001436297 0.000174266 -0.000445138 5 6 0.000300903 -0.000734244 -0.001668203 6 6 -0.000456481 0.000733917 -0.000882584 7 7 -0.002747882 -0.002190057 0.001780484 8 6 0.001831239 0.000381885 -0.000725469 9 1 0.001042282 -0.000595331 0.000574181 10 1 0.000161053 -0.000301311 -0.000498364 11 1 0.000209594 -0.000162383 -0.000555298 12 1 0.000197004 0.000138607 0.000238109 13 1 0.000728249 -0.000015785 -0.000211290 14 6 0.001534781 -0.000056629 0.001979947 15 8 -0.001049527 -0.000758971 -0.000447793 16 7 0.000929061 0.000727971 -0.000152231 17 1 -0.000525101 0.000457658 -0.000307487 18 8 -0.000297193 0.000944577 0.002434151 19 1 0.000302831 -0.000529277 0.000437281 20 6 -0.000799533 -0.001137572 0.000688018 21 6 -0.000265347 0.000037081 -0.001658502 22 6 -0.000203741 -0.000560495 -0.000552779 23 6 0.002113982 -0.000434456 0.000791654 24 6 0.000896983 0.000020385 -0.000044172 25 1 -0.000118753 0.000153377 -0.000013577 26 6 -0.000737675 0.000234704 0.000485865 27 8 -0.003118811 0.001597088 -0.000682792 28 1 -0.000031838 0.000247678 0.000090263 29 1 -0.000149115 0.000283629 0.000724167 30 6 0.001085838 0.000234439 -0.000910642 31 6 -0.000869070 -0.002071451 0.001560766 32 1 0.000123243 0.002261301 -0.000342563 33 1 0.000064785 -0.000456656 -0.000872190 34 7 0.000537269 0.000417648 0.000123215 35 1 0.000297113 0.000358708 -0.000420005 36 1 -0.000238494 -0.001582963 -0.000463326 37 1 -0.000210699 -0.000194748 -0.000151048 38 1 0.000145597 0.000251469 -0.000403773 ------------------------------------------------------------------- Cartesian Forces: Max 0.003118811 RMS 0.000947320 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004427920 RMS 0.000847633 Search for a local minimum. Step number 77 out of a maximum of 211 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 76 77 DE= 3.40D-04 DEPred=-3.71D-04 R=-9.16D-01 Trust test=-9.16D-01 RLast= 4.59D-01 DXMaxT set to 5.61D-01 ITU= -1 0 1 1 -1 1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 -1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 -1 0 1 1 1 1 0 1 1 1 1 0 1 0 Eigenvalues --- 0.00123 0.00283 0.00295 0.00321 0.00576 Eigenvalues --- 0.00836 0.00889 0.01090 0.01191 0.01394 Eigenvalues --- 0.01486 0.01638 0.01648 0.01848 0.01958 Eigenvalues --- 0.01978 0.02177 0.02196 0.02320 0.02351 Eigenvalues --- 0.02409 0.02485 0.02684 0.02802 0.03397 Eigenvalues --- 0.03830 0.04022 0.05337 0.05441 0.05601 Eigenvalues --- 0.05632 0.05937 0.06807 0.07151 0.08219 Eigenvalues --- 0.08817 0.09940 0.12033 0.12815 0.13615 Eigenvalues --- 0.14784 0.15242 0.15688 0.15891 0.15933 Eigenvalues --- 0.15997 0.16015 0.16068 0.16214 0.16732 Eigenvalues --- 0.17636 0.18749 0.20642 0.21600 0.22115 Eigenvalues --- 0.22718 0.23424 0.23712 0.24011 0.24258 Eigenvalues --- 0.24727 0.24868 0.25449 0.25973 0.26016 Eigenvalues --- 0.27902 0.28928 0.29693 0.31596 0.31992 Eigenvalues --- 0.32805 0.33528 0.33659 0.33731 0.33862 Eigenvalues --- 0.33967 0.34037 0.34521 0.35497 0.36239 Eigenvalues --- 0.36725 0.37394 0.38056 0.38719 0.38809 Eigenvalues --- 0.38977 0.39059 0.39338 0.40931 0.41865 Eigenvalues --- 0.42633 0.42806 0.43082 0.44032 0.44404 Eigenvalues --- 0.45264 0.47461 0.49710 0.50250 0.54026 Eigenvalues --- 0.54585 0.55055 0.57396 0.57541 0.60536 Eigenvalues --- 0.64560 0.76309 1.09081 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 77 76 75 74 RFO step: Lambda=-1.14818361D-03. EnCoef did 100 forward-backward iterations EnCoef did 4 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.38205 0.23968 0.37827 0.00000 Iteration 1 RMS(Cart)= 0.16705501 RMS(Int)= 0.00807205 Iteration 2 RMS(Cart)= 0.03016868 RMS(Int)= 0.00029041 Iteration 3 RMS(Cart)= 0.00074668 RMS(Int)= 0.00011038 Iteration 4 RMS(Cart)= 0.00000038 RMS(Int)= 0.00011038 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86493 -0.00070 0.00015 -0.00157 -0.00142 2.86351 R2 2.62930 -0.00096 -0.00136 0.00124 -0.00011 2.62918 R3 2.78507 0.00107 -0.00099 -0.00081 -0.00179 2.78327 R4 2.03360 0.00066 0.00041 -0.00044 -0.00003 2.03357 R5 2.04725 0.00007 -0.00016 0.00013 -0.00003 2.04722 R6 2.04606 -0.00027 -0.00034 0.00054 0.00020 2.04625 R7 2.05110 -0.00015 0.00020 -0.00075 -0.00054 2.05056 R8 1.79206 0.00041 -0.00006 0.00014 0.00008 1.79214 R9 2.58700 0.00004 0.00041 0.00016 0.00062 2.58762 R10 2.43296 -0.00154 -0.00017 -0.00148 -0.00168 2.43129 R11 2.51284 -0.00006 0.00023 -0.00042 -0.00025 2.51259 R12 2.72006 -0.00022 -0.00025 0.00106 0.00073 2.72079 R13 2.58950 -0.00020 0.00055 -0.00163 -0.00120 2.58830 R14 2.58232 0.00098 -0.00004 0.00141 0.00139 2.58371 R15 2.02363 -0.00035 -0.00002 -0.00008 -0.00010 2.02353 R16 2.63900 0.00036 0.00192 0.00018 0.00218 2.64118 R17 2.27008 -0.00127 0.00166 -0.00339 -0.00173 2.26835 R18 2.54869 0.00050 0.00034 -0.00127 -0.00083 2.54786 R19 1.88305 -0.00045 -0.00023 -0.00026 -0.00049 1.88256 R20 2.64583 0.00149 0.00062 -0.00158 -0.00086 2.64497 R21 2.57402 -0.00013 0.00076 -0.00194 -0.00127 2.57275 R22 2.61055 0.00009 0.00197 0.00139 0.00331 2.61386 R23 2.62873 0.00142 -0.00119 -0.00078 -0.00199 2.62674 R24 2.61240 -0.00002 -0.00048 -0.00155 -0.00206 2.61033 R25 2.60935 -0.00041 0.00156 0.00059 0.00218 2.61153 R26 2.02855 -0.00011 -0.00038 0.00031 -0.00007 2.02848 R27 2.61599 0.00031 0.00025 0.00103 0.00131 2.61729 R28 2.55499 0.00020 0.00137 0.00232 0.00370 2.55868 R29 2.62456 -0.00055 -0.00177 -0.00201 -0.00373 2.62083 R30 2.03025 -0.00001 -0.00014 0.00018 0.00003 2.03029 R31 2.02613 0.00019 0.00160 -0.00101 0.00059 2.02671 R32 2.67157 -0.00019 0.00278 0.00053 0.00331 2.67488 R33 2.88792 -0.00169 -0.00252 -0.00060 -0.00313 2.88479 R34 2.04843 -0.00077 0.00014 0.00020 0.00034 2.04877 R35 2.04668 0.00040 0.00119 -0.00016 0.00103 2.04770 R36 2.73755 0.00035 -0.00007 0.00091 0.00084 2.73838 R37 2.04762 0.00013 0.00023 -0.00007 0.00016 2.04779 R38 2.04870 0.00047 0.00093 -0.00115 -0.00022 2.04848 R39 1.89162 0.00030 0.00035 0.00024 0.00059 1.89221 R40 1.89136 0.00046 0.00048 0.00017 0.00066 1.89201 A1 1.88992 -0.00040 -0.00616 0.00243 -0.00373 1.88619 A2 1.94667 0.00031 0.00295 -0.00056 0.00240 1.94907 A3 1.93000 -0.00037 -0.00048 -0.00191 -0.00240 1.92759 A4 1.91497 0.00020 -0.00041 0.00116 0.00075 1.91571 A5 1.94723 -0.00030 0.00247 -0.00434 -0.00188 1.94535 A6 1.83547 0.00058 0.00198 0.00311 0.00510 1.84058 A7 1.92117 -0.00085 -0.00562 0.00056 -0.00507 1.91610 A8 1.92047 -0.00070 0.00040 -0.00326 -0.00286 1.91761 A9 1.92229 0.00074 0.00454 0.00302 0.00756 1.92986 A10 1.90220 0.00057 0.00189 -0.00077 0.00111 1.90331 A11 1.89148 0.00013 -0.00076 0.00062 -0.00013 1.89135 A12 1.90581 0.00014 -0.00047 -0.00015 -0.00061 1.90521 A13 1.91612 -0.00046 -0.00065 -0.00225 -0.00290 1.91323 A14 2.10312 -0.00016 0.00146 0.00050 0.00198 2.10510 A15 2.03768 0.00012 -0.00092 -0.00089 -0.00169 2.03598 A16 2.13028 0.00005 -0.00224 -0.00232 -0.00422 2.12606 A17 2.11280 -0.00015 0.00395 0.00363 0.00708 2.11988 A18 2.09983 -0.00011 0.00223 0.00022 0.00239 2.10222 A19 2.14547 -0.00062 -0.00670 0.00304 -0.00364 2.14184 A20 2.03707 0.00074 0.00454 -0.00318 0.00139 2.03846 A21 2.07845 0.00391 0.00186 0.00257 0.00448 2.08294 A22 2.07455 -0.00306 0.00220 -0.00228 -0.00003 2.07451 A23 2.12296 -0.00082 -0.00105 -0.00001 -0.00090 2.12205 A24 2.04945 0.00052 -0.00030 -0.00080 -0.00099 2.04846 A25 2.14890 0.00020 -0.00059 -0.00060 -0.00125 2.14765 A26 2.08482 -0.00072 0.00088 0.00141 0.00223 2.08705 A27 2.15094 0.00048 -0.00018 0.00069 0.00056 2.15150 A28 2.10014 -0.00037 -0.00191 -0.00195 -0.00365 2.09649 A29 2.03199 -0.00009 0.00214 0.00137 0.00320 2.03519 A30 2.05530 -0.00056 -0.00002 0.00158 0.00139 2.05669 A31 2.09717 0.00029 0.00437 0.00540 0.00924 2.10641 A32 2.06888 0.00038 0.00175 0.00290 0.00451 2.07340 A33 2.04234 0.00097 0.00696 0.00776 0.01379 2.05613 A34 2.08441 -0.00054 0.00144 0.00049 0.00169 2.08609 A35 2.10851 0.00105 0.00029 0.00003 0.00057 2.10907 A36 2.09024 -0.00050 -0.00171 -0.00053 -0.00223 2.08801 A37 2.09255 -0.00009 0.00314 0.00386 0.00654 2.09909 A38 2.07661 -0.00033 -0.00257 -0.00290 -0.00514 2.07147 A39 2.11305 0.00043 -0.00032 -0.00076 -0.00098 2.11207 A40 2.07335 -0.00019 0.00152 0.00101 0.00247 2.07582 A41 2.07946 0.00026 -0.00016 -0.00041 -0.00052 2.07894 A42 2.13031 -0.00007 -0.00133 -0.00060 -0.00189 2.12842 A43 2.08884 -0.00027 0.00183 0.00096 0.00277 2.09161 A44 1.99295 0.00267 0.01292 0.00257 0.01557 2.00852 A45 2.20135 -0.00240 -0.01510 -0.00347 -0.01849 2.18286 A46 2.11212 0.00044 -0.00168 0.00011 -0.00156 2.11056 A47 2.08756 0.00001 0.00097 -0.00107 -0.00010 2.08746 A48 2.08349 -0.00045 0.00072 0.00095 0.00166 2.08515 A49 2.08853 0.00010 0.00049 -0.00078 -0.00027 2.08826 A50 2.10638 -0.00003 -0.00573 -0.00034 -0.00607 2.10030 A51 2.08820 -0.00008 0.00519 0.00111 0.00629 2.09449 A52 2.11291 0.00318 -0.01038 0.00232 -0.00806 2.10484 A53 1.95752 -0.00443 -0.01315 0.00215 -0.01097 1.94656 A54 1.91560 0.00330 0.00300 0.00205 0.00514 1.92075 A55 1.84634 0.00070 0.00804 -0.00239 0.00561 1.85195 A56 1.95432 -0.00126 -0.00677 -0.00133 -0.00805 1.94627 A57 1.90204 0.00283 0.01031 -0.00023 0.01005 1.91209 A58 1.88335 -0.00091 -0.00017 -0.00043 -0.00060 1.88275 A59 1.98910 0.00008 0.00194 -0.00048 0.00146 1.99056 A60 1.89502 0.00018 0.00102 0.00064 0.00166 1.89668 A61 1.93163 -0.00134 -0.00888 0.00018 -0.00870 1.92293 A62 1.89944 -0.00035 -0.00079 -0.00034 -0.00112 1.89831 A63 1.89008 0.00095 0.00387 -0.00177 0.00209 1.89217 A64 1.85355 0.00051 0.00302 0.00194 0.00497 1.85852 A65 1.95703 -0.00025 -0.00077 -0.00067 -0.00144 1.95559 A66 1.95241 0.00025 -0.00004 -0.00021 -0.00025 1.95216 A67 1.88433 -0.00005 0.00016 -0.00095 -0.00079 1.88354 D1 1.08035 -0.00030 -0.01349 -0.00125 -0.01474 1.06562 D2 -3.10613 -0.00058 -0.01444 -0.00392 -0.01835 -3.12449 D3 -1.00424 -0.00039 -0.01185 -0.00426 -0.01611 -1.02034 D4 -3.09403 -0.00012 -0.01622 0.00145 -0.01478 -3.10880 D5 -0.99733 -0.00040 -0.01718 -0.00122 -0.01839 -1.01572 D6 1.10457 -0.00021 -0.01458 -0.00157 -0.01615 1.08842 D7 -1.05805 0.00057 -0.01223 0.00376 -0.00847 -1.06653 D8 1.03865 0.00028 -0.01318 0.00109 -0.01209 1.02656 D9 3.14055 0.00048 -0.01059 0.00074 -0.00985 3.13070 D10 -2.90389 0.00071 -0.00104 0.01734 0.01629 -2.88760 D11 1.25092 0.00046 -0.00055 0.01579 0.01524 1.26616 D12 -0.77603 -0.00020 -0.00421 0.01383 0.00963 -0.76640 D13 -1.46078 0.00038 0.06467 -0.00966 0.05502 -1.40576 D14 1.55404 0.00063 0.09836 -0.00719 0.09116 1.64520 D15 0.63333 0.00020 0.05858 -0.00620 0.05238 0.68571 D16 -2.63503 0.00046 0.09226 -0.00374 0.08852 -2.54651 D17 2.72974 0.00029 0.06242 -0.00895 0.05347 2.78321 D18 -0.53862 0.00055 0.09611 -0.00649 0.08961 -0.44901 D19 0.05482 -0.00022 -0.02532 0.00510 -0.02021 0.03461 D20 -3.07993 -0.00031 -0.02440 0.00430 -0.02008 -3.10001 D21 -0.01988 -0.00005 0.00659 -0.00083 0.00576 -0.01412 D22 3.10433 0.00046 0.01177 0.00730 0.01902 3.12335 D23 -0.02709 -0.00014 0.00223 0.00229 0.00451 -0.02257 D24 -3.12392 -0.00022 0.00002 0.00022 0.00025 -3.12367 D25 3.04028 0.00015 0.01668 0.00876 0.02540 3.06569 D26 -0.05655 0.00007 0.01447 0.00669 0.02114 -0.03541 D27 0.00471 0.00025 0.00562 -0.00303 0.00258 0.00729 D28 -3.12013 -0.00024 0.00065 -0.01084 -0.01019 -3.13031 D29 -3.06345 -0.00005 -0.00850 -0.00917 -0.01772 -3.08117 D30 0.09489 -0.00054 -0.01347 -0.01698 -0.03048 0.06441 D31 2.80208 0.00051 0.03465 0.04150 0.07619 2.87827 D32 -0.41689 0.00082 0.04958 0.04804 0.09768 -0.31921 D33 3.07675 -0.00008 0.01280 0.00444 0.01729 3.09404 D34 0.06558 -0.00019 -0.02202 0.00207 -0.01995 0.04563 D35 -0.10690 -0.00003 0.01462 0.00653 0.02117 -0.08573 D36 -3.11807 -0.00014 -0.02019 0.00416 -0.01606 -3.13414 D37 -3.08971 -0.00026 -0.00126 -0.00851 -0.00973 -3.09944 D38 0.04530 -0.00016 -0.00215 -0.00775 -0.00987 0.03543 D39 -0.07826 0.00036 0.03345 -0.00580 0.02766 -0.05060 D40 3.05675 0.00046 0.03255 -0.00504 0.02752 3.08427 D41 -0.10057 -0.00025 -0.01256 0.00066 -0.01190 -0.11247 D42 -2.86643 -0.00065 -0.03157 -0.02872 -0.06030 -2.92673 D43 3.02479 0.00023 -0.00773 0.00825 0.00047 3.02526 D44 0.25892 -0.00017 -0.02674 -0.02113 -0.04792 0.21100 D45 -0.29215 0.00036 0.03105 0.02838 0.05943 -0.23271 D46 2.84083 0.00043 0.03593 0.02843 0.06436 2.90519 D47 -3.05513 0.00017 0.01223 -0.00096 0.01123 -3.04390 D48 0.07784 0.00024 0.01711 -0.00090 0.01616 0.09400 D49 0.38553 -0.00068 -0.04556 -0.04067 -0.08633 0.29921 D50 -2.80295 -0.00036 -0.03869 -0.03580 -0.07461 -2.87756 D51 -0.04336 0.00019 0.00667 0.00388 0.01055 -0.03281 D52 -3.13707 -0.00011 -0.00029 -0.00103 -0.00133 -3.13840 D53 3.10676 0.00012 0.00184 0.00382 0.00567 3.11243 D54 0.01305 -0.00018 -0.00512 -0.00109 -0.00622 0.00684 D55 3.12725 0.00048 0.00997 0.00136 0.01134 3.13860 D56 -0.02459 0.00020 -0.00569 0.00681 0.00123 -0.02335 D57 -0.02299 0.00055 0.01488 0.00142 0.01630 -0.00669 D58 3.10836 0.00027 -0.00079 0.00687 0.00619 3.11455 D59 -3.08828 -0.00053 -0.01357 -0.00458 -0.01809 -3.10638 D60 0.04166 -0.00018 -0.00606 -0.00398 -0.01000 0.03166 D61 0.00585 -0.00023 -0.00655 0.00046 -0.00608 -0.00023 D62 3.13580 0.00012 0.00096 0.00106 0.00201 3.13781 D63 -0.01493 0.00027 0.00856 -0.00019 0.00836 -0.00658 D64 3.13432 0.00037 0.00799 0.00074 0.00873 -3.14013 D65 3.13866 -0.00009 0.00082 -0.00081 0.00001 3.13868 D66 0.00473 0.00000 0.00025 0.00013 0.00039 0.00512 D67 0.01408 -0.00049 -0.01290 -0.00115 -0.01405 0.00003 D68 -3.14119 -0.00063 -0.01594 -0.00165 -0.01762 3.12438 D69 -3.11594 -0.00021 0.00415 -0.00735 -0.00309 -3.11903 D70 0.01197 -0.00035 0.00111 -0.00785 -0.00666 0.00531 D71 2.78838 -0.00091 -0.18748 -0.03180 -0.21926 2.56912 D72 -0.36423 -0.00119 -0.20390 -0.02590 -0.22982 -0.59405 D73 0.00500 0.00009 0.00114 0.00054 0.00169 0.00669 D74 -3.12306 0.00022 0.00427 0.00105 0.00534 -3.11771 D75 3.13895 -0.00001 0.00171 -0.00040 0.00130 3.14025 D76 0.01090 0.00013 0.00484 0.00010 0.00496 0.01585 D77 1.79526 -0.00289 0.05181 -0.02140 0.03040 1.82566 D78 -0.38883 -0.00051 0.06767 -0.02277 0.04491 -0.34392 D79 -2.41641 -0.00144 0.06195 -0.02198 0.03999 -2.37642 D80 3.06892 -0.00021 -0.00727 0.00140 -0.00585 3.06307 D81 0.94890 0.00005 -0.00831 0.00168 -0.00659 0.94230 D82 -1.07908 0.00007 -0.00757 -0.00114 -0.00868 -1.08776 D83 -1.05164 -0.00018 -0.01801 0.00472 -0.01332 -1.06496 D84 3.11152 0.00008 -0.01905 0.00501 -0.01406 3.09746 D85 1.08354 0.00010 -0.01832 0.00219 -0.01615 1.06739 D86 1.03057 -0.00024 -0.01573 0.00321 -0.01253 1.01804 D87 -1.08945 0.00002 -0.01677 0.00350 -0.01327 -1.10273 D88 -3.11743 0.00005 -0.01603 0.00068 -0.01536 -3.13279 D89 1.04680 -0.00034 -0.00435 0.00025 -0.00410 1.04270 D90 -1.07313 -0.00028 -0.00397 0.00211 -0.00186 -1.07498 D91 -3.11881 -0.00030 -0.00232 0.00051 -0.00181 -3.12062 D92 1.04445 -0.00024 -0.00193 0.00237 0.00044 1.04488 D93 -1.11103 0.00063 0.00290 0.00168 0.00458 -1.10645 D94 3.05223 0.00069 0.00328 0.00354 0.00682 3.05905 Item Value Threshold Converged? Maximum Force 0.004428 0.000450 NO RMS Force 0.000848 0.000300 NO Maximum Displacement 0.941880 0.001800 NO RMS Displacement 0.186220 0.001200 NO Predicted change in Energy=-6.491539D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 6.982520 -5.613640 2.750217 2 6 0 6.827752 -5.692536 4.255531 3 8 0 6.691564 -6.866692 2.220189 4 7 0 5.698526 -2.385118 1.445623 5 6 0 3.930736 -4.008440 1.467613 6 6 0 4.772600 -4.919684 1.945888 7 7 0 6.085023 -4.604040 2.163294 8 6 0 6.573177 -3.312685 1.945237 9 1 0 7.978025 -5.297909 2.490762 10 1 0 7.523477 -6.418841 4.658118 11 1 0 7.031316 -4.725266 4.697656 12 1 0 5.821276 -6.000191 4.519758 13 1 0 6.992789 -6.910280 1.321996 14 6 0 4.468938 -2.694776 1.227639 15 8 0 7.717865 -3.060413 2.203907 16 7 0 3.611279 -1.767837 0.755368 17 1 0 4.479918 -5.930409 2.144369 18 8 0 2.632941 -4.316964 1.156902 19 1 0 3.936499 -0.829346 0.678586 20 6 0 2.231971 -2.005645 0.754147 21 6 0 1.761019 -3.287062 0.976411 22 6 0 0.406347 -3.557118 0.978140 23 6 0 1.330517 -0.970127 0.536871 24 6 0 -0.481958 -2.522598 0.753398 25 1 0 0.074602 -4.563349 1.150428 26 6 0 -0.029995 -1.229486 0.536512 27 8 0 1.889825 0.250508 0.362137 28 1 0 -1.537986 -2.720331 0.753748 29 1 0 -0.733108 -0.433851 0.385407 30 6 0 1.288789 1.202294 -0.496034 31 6 0 0.578577 2.298897 0.293567 32 1 0 0.613491 0.707515 -1.184928 33 1 0 2.095200 1.636599 -1.075057 34 7 0 0.031182 3.358842 -0.529074 35 1 0 1.281186 2.730735 0.996514 36 1 0 -0.225149 1.873820 0.883833 37 1 0 -0.641516 3.015172 -1.186341 38 1 0 0.744782 3.839248 -1.041332 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515305 0.000000 3 O 1.391303 2.353680 0.000000 4 N 3.711328 4.484389 4.655167 0.000000 5 C 3.679012 4.359056 4.044521 2.400154 0.000000 6 C 2.451992 3.186754 2.747454 2.744381 1.329605 7 N 1.472845 2.472636 2.343229 2.363904 2.340869 8 C 2.471831 3.326553 3.566592 1.369310 2.773932 9 H 1.076119 2.143191 2.046771 3.843538 4.369224 10 H 2.140343 1.083342 2.614603 5.470054 5.375607 11 H 2.141053 1.082831 3.292260 4.222362 4.534382 12 H 2.151554 1.085109 2.606960 4.747012 4.105704 13 H 1.929040 3.180529 0.948360 4.708237 4.221144 14 C 4.141993 4.870185 4.830125 1.286581 1.439779 15 O 2.712592 3.453916 3.942248 2.260254 3.972812 16 N 5.489525 6.164422 6.134507 2.283438 2.372687 17 H 2.594303 3.166372 2.402863 3.813441 2.110347 18 O 4.810286 5.393527 4.909593 3.634996 1.369671 19 H 6.038159 6.693616 6.812963 2.472552 3.275551 20 C 6.290441 6.853763 6.757738 3.555157 2.721401 21 C 5.985267 6.496977 6.218602 4.066647 2.338661 22 C 7.114464 7.519026 7.211097 5.440523 3.586725 23 C 7.642398 8.145500 8.145174 4.680548 4.105942 24 C 8.322275 8.703177 8.513638 6.220647 4.710593 25 H 7.168107 7.518096 7.087592 6.038241 3.908746 26 C 8.561347 8.987692 8.932648 5.914213 4.927161 27 O 8.125681 8.652249 8.784281 4.756750 4.850364 28 H 9.217165 9.543692 9.331036 7.277236 5.663545 29 H 9.589236 9.989906 9.993679 6.804220 5.974972 30 C 9.455881 10.039729 10.083471 6.007108 6.163404 31 C 10.471574 10.890929 11.184297 7.034281 7.238636 32 H 9.798311 10.448746 10.291084 6.507055 6.346678 33 H 9.543824 10.223915 10.212304 5.959194 6.457617 34 N 11.814410 12.288745 12.509224 8.307304 8.571471 35 H 10.257157 10.598918 11.085132 6.773960 7.256619 36 H 10.559163 10.879407 11.226010 7.317382 7.225867 37 H 12.168763 12.697563 12.768310 8.734214 8.790909 38 H 11.943296 12.486560 12.673550 8.334702 8.833533 6 7 8 9 10 6 C 0.000000 7 N 1.367242 0.000000 8 C 2.413404 1.397655 0.000000 9 H 3.273330 2.042583 2.492450 0.000000 10 H 4.143789 3.403939 4.232138 2.482042 0.000000 11 H 3.565364 2.707981 3.127473 2.468716 1.764081 12 H 2.981950 2.751677 3.796867 3.043286 1.758380 13 H 3.046466 2.617358 3.675213 2.221811 3.413627 14 C 2.357606 2.670669 2.307506 4.548129 5.913295 15 O 3.492570 2.247355 1.200359 2.270762 4.164130 16 N 3.563726 4.018173 3.546151 5.877199 7.222783 17 H 1.070805 2.082300 3.357657 3.571666 3.977531 18 O 2.358794 3.607230 4.141921 5.595655 6.371322 19 H 4.363025 4.590079 3.837115 6.291738 7.742451 20 C 4.045574 4.856271 4.687550 6.846311 7.919428 21 C 3.560191 4.673343 4.908783 6.707304 7.521232 22 C 4.675179 5.894744 6.246985 7.915093 8.507952 23 C 5.425151 6.201282 5.912407 8.169256 9.220950 24 C 5.897324 7.031745 7.198587 9.071499 9.721859 25 H 4.778171 6.095303 6.665385 8.049855 8.439934 26 C 6.218426 7.171295 7.065841 9.192363 10.048482 27 O 6.127768 6.664119 6.093959 8.507770 9.730042 28 H 6.788361 7.977809 8.219580 10.010773 10.537229 29 H 7.271219 8.187690 8.006407 10.196833 11.056553 30 C 7.455102 7.986827 7.366791 9.793849 11.113880 31 C 8.510459 9.025927 8.375745 10.830095 11.969958 32 H 7.665870 8.328317 7.840779 10.188826 11.518422 33 H 7.699313 8.084007 7.325973 9.767809 11.279433 34 N 9.855987 10.358829 9.665878 12.133057 13.365798 35 H 8.462871 8.845176 8.088768 10.561228 11.665688 36 H 8.500420 9.133343 8.616475 11.013990 11.960546 37 H 10.103734 10.701344 10.094571 12.526966 13.777714 38 H 10.092853 10.491754 9.697419 12.177156 13.552226 11 12 13 14 15 11 H 0.000000 12 H 1.766714 0.000000 13 H 4.021299 3.525108 0.000000 14 C 4.767567 4.857225 4.914184 0.000000 15 O 3.076015 4.195535 4.015592 3.412084 0.000000 16 N 5.998723 6.080094 6.180647 1.348271 4.542364 17 H 3.805427 2.728843 2.819746 3.363010 4.327207 18 O 5.661215 4.930267 5.075512 2.450996 5.341497 19 H 6.396016 6.711530 6.836128 2.016130 4.647902 20 C 6.780953 6.558913 6.858811 2.388120 5.771427 21 C 6.610002 6.033412 6.373269 2.783297 6.086224 22 C 7.686976 6.916150 7.398862 4.160593 7.430177 23 C 7.994518 7.831466 8.243978 3.647089 6.924342 24 C 8.766881 8.124646 8.686018 4.976537 8.344478 25 H 7.810564 6.814775 7.307451 4.775742 7.860541 26 C 8.910540 8.535997 9.066858 4.781749 8.133992 27 O 8.366002 8.474277 8.845251 4.009440 6.951285 28 H 9.644020 8.893764 9.521171 6.025642 9.374934 29 H 9.863976 9.541329 10.124763 5.734319 9.034639 30 C 9.751257 9.878128 10.082397 5.317100 8.172721 31 C 10.505842 10.687444 11.269815 6.398763 9.129131 32 H 10.261988 10.230239 10.247484 5.679836 8.726604 33 H 9.907714 10.173798 10.138116 5.449573 8.026698 34 N 11.902664 12.108155 12.543736 7.708827 10.380805 35 H 10.117035 10.452499 11.210598 6.296931 8.742198 36 H 10.523757 10.572571 11.377655 6.559323 9.443554 37 H 12.385805 12.474134 12.770629 8.034148 10.875926 38 H 12.075074 12.389959 12.656037 7.855637 10.332511 16 17 18 19 20 16 N 0.000000 17 H 4.473350 0.000000 18 O 2.759786 2.643788 0.000000 19 H 0.996208 5.335229 3.753869 0.000000 20 C 1.399658 4.731782 2.380165 2.072391 0.000000 21 C 2.404239 3.967848 1.361442 3.295722 1.383194 22 C 3.677328 4.856602 2.359459 4.471292 2.406272 23 C 2.426099 6.091566 3.644457 2.613626 1.390009 24 C 4.162241 6.178041 3.617342 4.732385 2.762725 25 H 4.525377 4.718430 2.570184 5.392556 3.369441 26 C 3.687356 6.709933 4.124153 3.989157 2.401307 27 O 2.681744 6.934599 4.695282 2.335615 2.315375 28 H 5.236619 6.960861 4.484239 5.792362 3.837102 29 H 4.559614 7.777000 5.196543 4.695487 3.376121 30 C 3.972612 8.248060 5.916178 3.538031 3.569792 31 C 5.094003 9.293407 6.981073 4.605408 4.634105 32 H 4.344980 8.372306 5.899809 4.108164 3.706848 33 H 4.152004 8.562195 6.380887 3.542108 4.078067 34 N 6.383551 10.640899 8.278265 5.852424 5.938674 35 H 5.071946 9.304024 7.177954 4.452633 4.836944 36 H 5.291157 9.199597 6.824152 4.966744 4.593963 37 H 6.688324 10.832642 8.364991 6.262307 6.101722 38 H 6.548613 10.933715 8.655702 5.911086 6.292713 21 22 23 24 25 21 C 0.000000 22 C 1.381329 0.000000 23 C 2.397231 2.782325 0.000000 24 C 2.380144 1.381964 2.396272 0.000000 25 H 2.122073 1.073424 3.855518 2.152221 0.000000 26 C 2.763125 2.409004 1.385013 1.386885 3.391530 27 O 3.592816 4.132576 1.353997 3.669954 5.204773 28 H 3.354727 2.128612 3.367278 1.074381 2.480828 29 H 3.835462 3.377052 2.137541 2.135734 4.276728 30 C 4.748201 5.060029 2.405836 4.309460 6.117821 31 C 5.750424 5.898408 3.363202 4.958124 6.933875 32 H 4.684533 4.786321 2.508625 3.923105 5.790190 33 H 5.344402 5.834598 3.158808 5.223400 6.890207 34 N 7.030424 7.088226 4.643758 6.041472 8.098378 35 H 6.036929 6.348446 3.729622 5.546647 7.394808 36 H 5.530654 5.468342 3.260140 4.405843 6.449656 37 H 7.082924 6.998427 4.768750 5.869833 7.962870 38 H 7.475849 7.674570 5.095478 6.723022 8.709568 26 27 28 29 30 26 C 0.000000 27 O 2.430329 0.000000 28 H 2.131631 4.552926 0.000000 29 H 1.072490 2.710842 2.451836 0.000000 30 C 2.952778 1.415485 4.993957 2.746266 0.000000 31 C 3.588714 2.433099 5.466650 3.032633 1.526567 32 H 2.670094 2.057011 4.487477 2.362625 1.084163 33 H 3.915105 2.007225 5.960487 3.797241 1.083599 34 N 4.710835 3.729685 6.408141 3.975542 2.496671 35 H 4.196921 2.631426 6.141725 3.800715 2.136326 36 H 3.128773 2.716693 4.779821 2.414911 2.155687 37 H 4.621612 4.055717 6.120752 3.791377 2.736626 38 H 5.364879 4.019938 7.173661 4.741214 2.747147 31 32 33 34 35 31 C 0.000000 32 H 2.172479 0.000000 33 H 2.147537 1.752349 0.000000 34 N 1.449091 2.792627 2.743062 0.000000 35 H 1.083641 3.049250 2.480153 2.069892 0.000000 36 H 1.084011 2.518602 3.045906 2.065746 1.736676 37 H 2.047390 2.626847 3.066343 1.001315 2.922763 38 H 2.045057 3.137771 2.583879 1.001210 2.381040 36 37 38 36 H 0.000000 37 H 2.400348 0.000000 38 H 2.917179 1.619243 0.000000 Stoichiometry C14H16N4O4 Framework group C1[X(C14H16N4O4)] Deg. of freedom 108 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.951732 -0.311577 -0.069886 2 6 0 5.333760 -0.124741 -1.524291 3 8 0 5.453551 0.767919 0.650247 4 7 0 1.517070 -1.682963 0.240522 5 6 0 1.431550 0.715630 0.227252 6 6 0 2.756487 0.762946 0.126489 7 7 0 3.491184 -0.389888 0.103142 8 6 0 2.881374 -1.647224 0.129129 9 1 0 5.335141 -1.245605 0.302435 10 1 0 6.412644 -0.104322 -1.620322 11 1 0 4.941670 -0.942598 -2.115813 12 1 0 4.938831 0.811494 -1.905023 13 1 0 5.428249 0.571407 1.577678 14 6 0 0.834092 -0.593308 0.279076 15 8 0 3.557672 -2.635572 0.047577 16 7 0 -0.510442 -0.640316 0.367688 17 1 0 3.302155 1.683805 0.096713 18 8 0 0.675060 1.851733 0.341240 19 1 0 -0.950080 -1.531898 0.302661 20 6 0 -1.280983 0.508530 0.154461 21 6 0 -0.665090 1.746702 0.125624 22 6 0 -1.396246 2.900696 -0.078778 23 6 0 -2.655474 0.420058 -0.032813 24 6 0 -2.763325 2.803460 -0.256159 25 1 0 -0.887547 3.845837 -0.091949 26 6 0 -3.398438 1.570669 -0.238632 27 8 0 -3.156744 -0.837661 -0.019468 28 1 0 -3.342263 3.694057 -0.417284 29 1 0 -4.457048 1.510380 -0.399707 30 6 0 -4.455816 -1.090247 0.482739 31 6 0 -5.452984 -1.343526 -0.645052 32 1 0 -4.774156 -0.271836 1.118563 33 1 0 -4.372564 -1.977439 1.099299 34 7 0 -6.779042 -1.709742 -0.189728 35 1 0 -5.069417 -2.136984 -1.275590 36 1 0 -5.537453 -0.464566 -1.273840 37 1 0 -7.189130 -0.998840 0.383925 38 1 0 -6.770576 -2.562293 0.335161 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6682019 0.1271666 0.1101635 Standard basis: 6-31G(d) (6D, 7F) There are 362 symmetry adapted cartesian basis functions of A symmetry. There are 362 symmetry adapted basis functions of A symmetry. 362 basis functions, 680 primitive gaussians, 362 cartesian basis functions 80 alpha electrons 80 beta electrons nuclear repulsion energy 1788.1737126614 Hartrees. NAtoms= 38 NActive= 38 NUniq= 38 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 362 RedAO= T EigKep= 2.96D-04 NBF= 362 NBsUse= 362 1.00D-06 EigRej= -1.00D+00 NBFU= 362 Initial guess from the checkpoint file: "gau.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999871 -0.016047 -0.000020 0.000282 Ang= -1.84 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1056.70533373 A.U. after 14 cycles NFock= 14 Conv=0.73D-08 -V/T= 2.0014 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000051671 0.000559918 -0.000021710 2 6 -0.000077298 -0.000059857 0.000344658 3 8 -0.000081402 -0.000007840 -0.000011491 4 7 -0.000463443 0.000027340 -0.000109103 5 6 0.000263465 -0.000087425 -0.000459624 6 6 0.000218849 0.000159293 -0.000285944 7 7 -0.000526987 -0.000586075 0.000290716 8 6 -0.000007945 0.000078875 -0.000169470 9 1 0.000200488 0.000066294 0.000162562 10 1 0.000083165 -0.000059208 -0.000144472 11 1 0.000066212 -0.000005221 -0.000028611 12 1 0.000044369 0.000083477 -0.000025711 13 1 0.000160542 -0.000135705 -0.000211071 14 6 0.000347580 -0.000005412 0.000095321 15 8 0.000023149 -0.000186561 -0.000032892 16 7 0.000463660 0.000287021 0.000433319 17 1 -0.000283933 0.000104078 -0.000118899 18 8 -0.000404082 0.000285280 0.000936659 19 1 0.000175877 -0.000272129 -0.000040111 20 6 -0.000305059 -0.000186503 0.000318401 21 6 0.000327357 0.000135544 -0.000219203 22 6 -0.000288557 -0.000339457 -0.000247694 23 6 0.000824007 0.000239466 0.000309663 24 6 0.000279158 -0.000166760 -0.000280881 25 1 -0.000027244 0.000077524 0.000018354 26 6 0.000044831 -0.000096554 0.000166264 27 8 -0.001322873 -0.000095110 -0.001073292 28 1 -0.000013059 0.000122410 0.000073730 29 1 -0.000113188 0.000219808 -0.000077632 30 6 0.000403761 0.000122581 0.000531065 31 6 -0.000255264 -0.000478237 0.000255614 32 1 -0.000164616 0.000391127 -0.000097248 33 1 0.000147514 -0.000153909 -0.000157213 34 7 0.000085200 0.000283329 0.000099334 35 1 0.000082061 0.000067895 -0.000121157 36 1 0.000007735 -0.000368545 0.000109878 37 1 -0.000019998 -0.000059096 -0.000086194 38 1 0.000054294 0.000038344 -0.000125914 ------------------------------------------------------------------- Cartesian Forces: Max 0.001322873 RMS 0.000298551 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001358421 RMS 0.000242005 Search for a local minimum. Step number 78 out of a maximum of 211 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 75 76 77 78 DE= -5.87D-04 DEPred=-6.49D-04 R= 9.05D-01 TightC=F SS= 1.41D+00 RLast= 4.42D-01 DXNew= 9.4357D-01 1.3260D+00 Trust test= 9.05D-01 RLast= 4.42D-01 DXMaxT set to 9.44D-01 ITU= 1 -1 0 1 1 -1 1 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 -1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 -1 0 1 1 1 1 0 1 1 1 1 0 1 0 Eigenvalues --- 0.00107 0.00293 0.00318 0.00344 0.00479 Eigenvalues --- 0.00583 0.00854 0.01089 0.01197 0.01410 Eigenvalues --- 0.01520 0.01606 0.01681 0.01853 0.01950 Eigenvalues --- 0.02005 0.02175 0.02225 0.02317 0.02349 Eigenvalues --- 0.02397 0.02498 0.02691 0.02813 0.03453 Eigenvalues --- 0.03840 0.04049 0.05359 0.05444 0.05612 Eigenvalues --- 0.05648 0.05951 0.06845 0.07283 0.08216 Eigenvalues --- 0.08832 0.09974 0.12032 0.12688 0.14200 Eigenvalues --- 0.14785 0.15153 0.15702 0.15923 0.15936 Eigenvalues --- 0.15995 0.16018 0.16059 0.16260 0.16707 Eigenvalues --- 0.17619 0.18891 0.20770 0.21824 0.22169 Eigenvalues --- 0.22747 0.23564 0.23722 0.23795 0.24411 Eigenvalues --- 0.24777 0.24910 0.25459 0.25788 0.26090 Eigenvalues --- 0.27821 0.29061 0.29710 0.30242 0.31896 Eigenvalues --- 0.32293 0.33540 0.33661 0.33740 0.33875 Eigenvalues --- 0.33908 0.34012 0.34279 0.35432 0.36269 Eigenvalues --- 0.36566 0.36938 0.38221 0.38748 0.38887 Eigenvalues --- 0.39031 0.39113 0.39391 0.40702 0.41884 Eigenvalues --- 0.42612 0.42801 0.43106 0.44025 0.44226 Eigenvalues --- 0.45236 0.47629 0.50313 0.51034 0.53806 Eigenvalues --- 0.54661 0.54828 0.57341 0.57574 0.60840 Eigenvalues --- 0.63550 0.76449 1.12602 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 78 77 76 75 74 RFO step: Lambda=-3.44579834D-04. DidBck=F Rises=F RFO-DIIS coefs: 2.16472 -0.12778 0.35816 -2.00000 0.60490 Iteration 1 RMS(Cart)= 0.09714980 RMS(Int)= 0.00499180 Iteration 2 RMS(Cart)= 0.02997511 RMS(Int)= 0.00028746 Iteration 3 RMS(Cart)= 0.00068105 RMS(Int)= 0.00005789 Iteration 4 RMS(Cart)= 0.00000030 RMS(Int)= 0.00005789 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86351 0.00014 -0.00128 -0.00221 -0.00349 2.86002 R2 2.62918 0.00020 0.00281 -0.00366 -0.00084 2.62834 R3 2.78327 -0.00000 -0.00075 0.00154 0.00079 2.78407 R4 2.03357 0.00017 -0.00037 0.00151 0.00114 2.03471 R5 2.04722 0.00004 -0.00034 0.00046 0.00011 2.04733 R6 2.04625 -0.00000 0.00030 -0.00067 -0.00037 2.04588 R7 2.05056 -0.00007 -0.00029 0.00039 0.00009 2.05065 R8 1.79214 0.00026 -0.00057 0.00016 -0.00040 1.79174 R9 2.58762 -0.00001 -0.00249 0.00109 -0.00139 2.58623 R10 2.43129 -0.00052 0.00180 -0.00185 -0.00005 2.43123 R11 2.51259 -0.00017 0.00064 -0.00041 0.00022 2.51281 R12 2.72079 -0.00011 0.00074 0.00047 0.00119 2.72198 R13 2.58830 -0.00006 0.00092 -0.00039 0.00047 2.58877 R14 2.58371 -0.00003 -0.00118 0.00183 0.00064 2.58436 R15 2.02353 -0.00004 -0.00004 -0.00034 -0.00037 2.02315 R16 2.64118 -0.00000 0.00031 -0.00092 -0.00059 2.64059 R17 2.26835 -0.00002 -0.00346 0.00090 -0.00256 2.26579 R18 2.54786 -0.00012 0.00042 -0.00192 -0.00145 2.54642 R19 1.88256 -0.00020 0.00063 -0.00073 -0.00010 1.88246 R20 2.64497 0.00058 0.00174 0.00027 0.00206 2.64703 R21 2.57275 -0.00032 -0.00061 -0.00166 -0.00233 2.57043 R22 2.61386 0.00007 -0.00614 0.00143 -0.00472 2.60914 R23 2.62674 0.00031 0.00513 -0.00084 0.00428 2.63101 R24 2.61033 0.00020 0.00466 -0.00100 0.00365 2.61398 R25 2.61153 -0.00021 -0.00470 0.00020 -0.00450 2.60704 R26 2.02848 -0.00006 0.00039 -0.00041 -0.00002 2.02846 R27 2.61729 -0.00005 -0.00324 0.00241 -0.00082 2.61648 R28 2.55868 -0.00055 -0.00100 -0.00276 -0.00377 2.55492 R29 2.62083 -0.00013 0.00511 -0.00166 0.00346 2.62430 R30 2.03029 -0.00001 0.00027 -0.00014 0.00013 2.03041 R31 2.02671 0.00025 -0.00156 0.00024 -0.00132 2.02539 R32 2.67488 -0.00050 -0.00146 -0.00118 -0.00264 2.67224 R33 2.88479 -0.00028 -0.00020 -0.00105 -0.00126 2.88354 R34 2.04877 -0.00001 -0.00229 0.00130 -0.00099 2.04778 R35 2.04770 0.00013 0.00048 -0.00034 0.00013 2.04784 R36 2.73838 0.00021 0.00168 -0.00036 0.00132 2.73970 R37 2.04779 0.00000 -0.00040 0.00033 -0.00007 2.04771 R38 2.04848 0.00020 -0.00032 -0.00001 -0.00033 2.04815 R39 1.89221 0.00009 -0.00020 0.00047 0.00027 1.89248 R40 1.89201 0.00012 -0.00036 0.00084 0.00048 1.89249 A1 1.88619 0.00002 0.00763 -0.00595 0.00170 1.88789 A2 1.94907 0.00026 -0.00110 0.00025 -0.00086 1.94822 A3 1.92759 -0.00021 -0.00404 0.00133 -0.00271 1.92488 A4 1.91571 -0.00012 0.00653 -0.00612 0.00042 1.91613 A5 1.94535 0.00003 -0.00683 0.00177 -0.00506 1.94029 A6 1.84058 0.00004 -0.00256 0.00899 0.00642 1.84700 A7 1.91610 -0.00025 -0.00109 0.00140 0.00030 1.91640 A8 1.91761 -0.00002 -0.00214 -0.00345 -0.00557 1.91204 A9 1.92986 0.00005 0.00268 -0.00073 0.00195 1.93180 A10 1.90331 0.00009 -0.00024 0.00102 0.00078 1.90409 A11 1.89135 0.00011 0.00116 0.00085 0.00199 1.89334 A12 1.90521 0.00002 -0.00038 0.00101 0.00065 1.90586 A13 1.91323 0.00016 0.00137 -0.00287 -0.00150 1.91172 A14 2.10510 -0.00011 -0.00275 0.00144 -0.00132 2.10377 A15 2.03598 0.00012 0.00098 -0.00073 0.00031 2.03629 A16 2.12606 -0.00013 -0.00107 -0.00118 -0.00212 2.12394 A17 2.11988 0.00001 -0.00013 0.00206 0.00178 2.12166 A18 2.10222 -0.00007 -0.00244 0.00104 -0.00144 2.10078 A19 2.14184 -0.00029 0.00272 -0.00037 0.00237 2.14421 A20 2.03846 0.00036 -0.00006 -0.00085 -0.00089 2.03757 A21 2.08294 0.00088 0.00934 0.00083 0.01027 2.09321 A22 2.07451 -0.00069 -0.00976 0.00005 -0.00962 2.06490 A23 2.12205 -0.00018 0.00116 -0.00088 0.00037 2.12243 A24 2.04846 0.00017 0.00166 -0.00057 0.00109 2.04955 A25 2.14765 0.00010 0.00287 -0.00069 0.00217 2.14982 A26 2.08705 -0.00028 -0.00446 0.00122 -0.00325 2.08380 A27 2.15150 0.00007 0.00082 -0.00027 0.00052 2.15202 A28 2.09649 -0.00010 -0.00053 0.00007 -0.00044 2.09605 A29 2.03519 0.00003 -0.00026 0.00022 -0.00011 2.03507 A30 2.05669 -0.00018 0.00140 0.00358 0.00462 2.06131 A31 2.10641 0.00001 0.00083 0.00222 0.00270 2.10910 A32 2.07340 0.00024 0.00389 0.00165 0.00520 2.07859 A33 2.05613 0.00021 0.00291 0.00296 0.00552 2.06166 A34 2.08609 -0.00019 0.00168 0.00044 0.00209 2.08818 A35 2.10907 0.00047 -0.00373 0.00053 -0.00314 2.10593 A36 2.08801 -0.00028 0.00204 -0.00096 0.00106 2.08907 A37 2.09909 0.00005 0.00072 0.00108 0.00165 2.10074 A38 2.07147 -0.00029 -0.00101 -0.00147 -0.00237 2.06911 A39 2.11207 0.00024 0.00032 0.00038 0.00074 2.11282 A40 2.07582 -0.00015 -0.00229 0.00021 -0.00210 2.07372 A41 2.07894 0.00012 -0.00029 0.00094 0.00067 2.07961 A42 2.12842 0.00003 0.00257 -0.00115 0.00144 2.12986 A43 2.09161 -0.00002 -0.00145 0.00059 -0.00087 2.09074 A44 2.00852 0.00084 -0.01025 -0.00587 -0.01608 1.99244 A45 2.18286 -0.00082 0.01169 0.00521 0.01694 2.19979 A46 2.11056 0.00007 0.00303 0.00037 0.00340 2.11396 A47 2.08746 0.00007 0.00001 -0.00035 -0.00035 2.08711 A48 2.08515 -0.00015 -0.00307 -0.00004 -0.00311 2.08203 A49 2.08826 0.00014 -0.00167 -0.00058 -0.00225 2.08601 A50 2.10030 -0.00013 0.00611 0.00211 0.00822 2.10852 A51 2.09449 -0.00000 -0.00441 -0.00155 -0.00596 2.08854 A52 2.10484 0.00136 0.01371 0.00379 0.01750 2.12234 A53 1.94656 -0.00102 -0.00139 0.00311 0.00169 1.94824 A54 1.92075 0.00070 0.00959 0.00216 0.01177 1.93252 A55 1.85195 0.00015 -0.00377 -0.00714 -0.01093 1.84102 A56 1.94627 -0.00021 0.00379 -0.00171 0.00204 1.94830 A57 1.91209 0.00058 -0.00257 0.00241 -0.00021 1.91188 A58 1.88275 -0.00014 -0.00631 0.00087 -0.00541 1.87734 A59 1.99056 0.00008 -0.00124 -0.00098 -0.00222 1.98834 A60 1.89668 -0.00002 -0.00153 0.00109 -0.00044 1.89624 A61 1.92293 -0.00027 0.00492 -0.00262 0.00230 1.92523 A62 1.89831 -0.00011 -0.00030 -0.00152 -0.00183 1.89649 A63 1.89217 0.00024 -0.00232 0.00318 0.00086 1.89303 A64 1.85852 0.00008 0.00055 0.00096 0.00152 1.86004 A65 1.95559 -0.00006 -0.00030 -0.00106 -0.00136 1.95423 A66 1.95216 0.00005 -0.00011 0.00116 0.00105 1.95321 A67 1.88354 -0.00003 -0.00181 0.00050 -0.00131 1.88223 D1 1.06562 -0.00004 0.00858 -0.00399 0.00459 1.07021 D2 -3.12449 -0.00010 0.00628 -0.00401 0.00227 -3.12221 D3 -1.02034 -0.00005 0.00618 -0.00546 0.00071 -1.01963 D4 -3.10880 -0.00002 0.02102 -0.01533 0.00570 -3.10311 D5 -1.01572 -0.00008 0.01873 -0.01535 0.00338 -1.01234 D6 1.08842 -0.00003 0.01863 -0.01680 0.00182 1.09024 D7 -1.06653 0.00005 0.01456 -0.00315 0.01141 -1.05511 D8 1.02656 -0.00001 0.01226 -0.00317 0.00910 1.03565 D9 3.13070 0.00003 0.01216 -0.00462 0.00753 3.13823 D10 -2.88760 0.00023 0.02543 0.01470 0.04014 -2.84746 D11 1.26616 -0.00002 0.01805 0.02185 0.03987 1.30603 D12 -0.76640 -0.00001 0.02123 0.01352 0.03475 -0.73165 D13 -1.40576 -0.00003 -0.03444 -0.01473 -0.04915 -1.45492 D14 1.64520 0.00003 -0.02070 -0.01482 -0.03552 1.60968 D15 0.68571 0.00008 -0.02122 -0.02608 -0.04730 0.63841 D16 -2.54651 0.00014 -0.00747 -0.02618 -0.03367 -2.58018 D17 2.78321 0.00007 -0.02735 -0.02204 -0.04938 2.73383 D18 -0.44901 0.00013 -0.01361 -0.02213 -0.03575 -0.48476 D19 0.03461 -0.00002 0.01812 -0.00465 0.01347 0.04808 D20 -3.10001 -0.00007 0.00936 0.00204 0.01139 -3.08862 D21 -0.01412 -0.00000 -0.00895 0.00222 -0.00674 -0.02086 D22 3.12335 0.00006 -0.00086 0.00871 0.00784 3.13119 D23 -0.02257 0.00003 0.00928 -0.00486 0.00442 -0.01815 D24 -3.12367 -0.00002 0.00271 0.00052 0.00321 -3.12046 D25 3.06569 0.00008 0.00540 -0.00151 0.00389 3.06957 D26 -0.03541 0.00004 -0.00118 0.00387 0.00268 -0.03273 D27 0.00729 0.00000 -0.00520 0.00267 -0.00253 0.00476 D28 -3.13031 -0.00006 -0.01304 -0.00361 -0.01664 3.13623 D29 -3.08117 -0.00005 -0.00131 -0.00056 -0.00187 -3.08304 D30 0.06441 -0.00011 -0.00914 -0.00685 -0.01598 0.04843 D31 2.87827 0.00024 0.02100 0.02058 0.04161 2.91988 D32 -0.31921 0.00031 0.01697 0.02400 0.04100 -0.27821 D33 3.09404 -0.00003 0.01378 0.00242 0.01623 3.11027 D34 0.04563 -0.00006 0.00022 0.00246 0.00265 0.04828 D35 -0.08573 0.00000 0.02008 -0.00264 0.01744 -0.06828 D36 -3.13414 -0.00003 0.00651 -0.00260 0.00386 -3.13027 D37 -3.09944 -0.00006 -0.02859 0.00248 -0.02609 -3.12554 D38 0.03543 -0.00001 -0.02011 -0.00397 -0.02408 0.01135 D39 -0.05060 0.00005 -0.01417 0.00248 -0.01170 -0.06230 D40 3.08427 0.00010 -0.00569 -0.00397 -0.00968 3.07459 D41 -0.11247 0.00005 0.00854 0.00732 0.01587 -0.09661 D42 -2.92673 -0.00023 -0.01279 -0.01831 -0.03108 -2.95781 D43 3.02526 0.00012 0.01611 0.01340 0.02950 3.05476 D44 0.21100 -0.00017 -0.00521 -0.01223 -0.01744 0.19357 D45 -0.23271 0.00019 0.01075 0.01404 0.02483 -0.20788 D46 2.90519 0.00022 0.01025 0.01779 0.02806 2.93325 D47 -3.04390 -0.00001 -0.01023 -0.01218 -0.02245 -3.06635 D48 0.09400 0.00001 -0.01074 -0.00844 -0.01922 0.07478 D49 0.29921 -0.00030 -0.01073 -0.02235 -0.03312 0.26609 D50 -2.87756 -0.00031 -0.00977 -0.02252 -0.03233 -2.90988 D51 -0.03281 0.00006 -0.00253 0.00381 0.00128 -0.03154 D52 -3.13840 0.00008 -0.00349 0.00403 0.00053 -3.13788 D53 3.11243 0.00004 -0.00202 0.00011 -0.00191 3.11051 D54 0.00684 0.00006 -0.00298 0.00032 -0.00266 0.00417 D55 3.13860 0.00002 0.00292 0.00151 0.00445 -3.14014 D56 -0.02335 -0.00006 0.00618 -0.00194 0.00423 -0.01912 D57 -0.00669 0.00005 0.00241 0.00526 0.00768 0.00099 D58 3.11455 -0.00004 0.00567 0.00181 0.00747 3.12202 D59 -3.10638 -0.00006 0.00179 -0.00376 -0.00197 -3.10835 D60 0.03166 0.00000 0.00134 -0.00103 0.00032 0.03198 D61 -0.00023 -0.00008 0.00277 -0.00392 -0.00115 -0.00138 D62 3.13781 -0.00001 0.00232 -0.00119 0.00114 3.13895 D63 -0.00658 -0.00001 -0.00202 0.00197 -0.00005 -0.00663 D64 -3.14013 0.00009 0.00137 0.00474 0.00613 -3.13401 D65 3.13868 -0.00008 -0.00156 -0.00085 -0.00241 3.13627 D66 0.00512 0.00002 0.00183 0.00192 0.00377 0.00889 D67 0.00003 -0.00013 -0.00167 -0.00716 -0.00882 -0.00879 D68 3.12438 -0.00003 0.00023 -0.00842 -0.00816 3.11622 D69 -3.11903 -0.00006 -0.00493 -0.00320 -0.00814 -3.12717 D70 0.00531 0.00004 -0.00303 -0.00445 -0.00747 -0.00216 D71 2.56912 0.00066 0.14472 0.09389 0.23860 2.80772 D72 -0.59405 0.00058 0.14794 0.09016 0.23810 -0.35594 D73 0.00669 0.00012 0.00149 0.00356 0.00505 0.01174 D74 -3.11771 0.00002 -0.00053 0.00477 0.00425 -3.11346 D75 3.14025 0.00002 -0.00188 0.00079 -0.00109 3.13916 D76 0.01585 -0.00008 -0.00391 0.00200 -0.00189 0.01396 D77 1.82566 -0.00034 -0.05680 -0.05402 -0.11080 1.71486 D78 -0.34392 0.00015 -0.06767 -0.05559 -0.12335 -0.46727 D79 -2.37642 -0.00012 -0.06308 -0.05377 -0.11679 -2.49322 D80 3.06307 -0.00010 0.00725 -0.00354 0.00372 3.06679 D81 0.94230 -0.00000 0.00958 -0.00173 0.00786 0.95017 D82 -1.08776 0.00006 0.00704 -0.00206 0.00500 -1.08276 D83 -1.06496 -0.00010 0.02160 0.00030 0.02188 -1.04308 D84 3.09746 0.00000 0.02393 0.00210 0.02602 3.12348 D85 1.06739 0.00007 0.02139 0.00178 0.02316 1.09055 D86 1.01804 -0.00003 0.01443 0.00187 0.01629 1.03433 D87 -1.10273 0.00007 0.01676 0.00368 0.02043 -1.08229 D88 -3.13279 0.00013 0.01423 0.00335 0.01757 -3.11522 D89 1.04270 -0.00004 0.00255 0.00104 0.00359 1.04629 D90 -1.07498 0.00001 0.00519 0.00031 0.00550 -1.06948 D91 -3.12062 -0.00009 -0.00046 0.00068 0.00021 -3.12040 D92 1.04488 -0.00004 0.00218 -0.00005 0.00213 1.04701 D93 -1.10645 0.00007 -0.00121 0.00271 0.00150 -1.10496 D94 3.05905 0.00012 0.00143 0.00198 0.00341 3.06246 Item Value Threshold Converged? Maximum Force 0.001358 0.000450 NO RMS Force 0.000242 0.000300 YES Maximum Displacement 0.591694 0.001800 NO RMS Displacement 0.120658 0.001200 NO Predicted change in Energy=-1.831167D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 6.967526 -5.602836 2.785240 2 6 0 6.888354 -5.597228 4.296614 3 8 0 6.630764 -6.876056 2.338046 4 7 0 5.690640 -2.415542 1.387742 5 6 0 3.903380 -4.015291 1.494727 6 6 0 4.739709 -4.918269 1.998061 7 7 0 6.057798 -4.608428 2.190216 8 6 0 6.556297 -3.330773 1.922524 9 1 0 7.956695 -5.326227 2.462184 10 1 0 7.595368 -6.310025 4.703815 11 1 0 7.127845 -4.609003 4.668302 12 1 0 5.892660 -5.871973 4.629298 13 1 0 6.917963 -6.983200 1.440819 14 6 0 4.455168 -2.718790 1.195733 15 8 0 7.702856 -3.082602 2.170354 16 7 0 3.607891 -1.806828 0.679769 17 1 0 4.439718 -5.917528 2.238240 18 8 0 2.598057 -4.321281 1.213337 19 1 0 3.946109 -0.881092 0.535046 20 6 0 2.226273 -2.037137 0.665973 21 6 0 1.741116 -3.297382 0.953607 22 6 0 0.382739 -3.558405 0.944078 23 6 0 1.337892 -1.008032 0.365731 24 6 0 -0.489317 -2.532922 0.642156 25 1 0 0.039208 -4.549967 1.169928 26 6 0 -0.024404 -1.255355 0.358934 27 8 0 1.931335 0.182822 0.125714 28 1 0 -1.547304 -2.720231 0.638082 29 1 0 -0.723907 -0.469900 0.152795 30 6 0 1.262190 1.217797 -0.567620 31 6 0 0.662672 2.241469 0.392095 32 1 0 0.512805 0.809761 -1.235605 33 1 0 2.020199 1.693977 -1.178370 34 7 0 0.048915 3.377097 -0.267857 35 1 0 1.446627 2.603094 1.046952 36 1 0 -0.078999 1.771851 1.027772 37 1 0 -0.698963 3.099392 -0.873230 38 1 0 0.710124 3.894045 -0.814202 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513457 0.000000 3 O 1.390856 2.353241 0.000000 4 N 3.707059 4.474280 4.656511 0.000000 5 C 3.684388 4.388982 4.041507 2.401029 0.000000 6 C 2.459970 3.218852 2.743102 2.745980 1.329722 7 N 1.473265 2.470722 2.343562 2.363793 2.340305 8 C 2.464886 3.298998 3.570328 1.368576 2.773002 9 H 1.076723 2.140077 2.043398 3.842071 4.368510 10 H 2.138979 1.083402 2.616814 5.458143 5.403223 11 H 2.135258 1.082634 3.288877 4.199869 4.563030 12 H 2.151353 1.085159 2.608221 4.742933 4.150908 13 H 1.927519 3.174486 0.948146 4.729972 4.230732 14 C 4.142005 4.880704 4.829178 1.286553 1.440410 15 O 2.696363 3.392306 3.945605 2.259749 3.970188 16 N 5.489066 6.181436 6.130638 2.282456 2.372505 17 H 2.605389 3.214859 2.393620 3.814716 2.111628 18 O 4.817212 5.435191 4.904546 3.636802 1.369920 19 H 6.040464 6.711791 6.811591 2.474877 3.278112 20 C 6.299603 6.898609 6.753555 3.558930 2.722613 21 C 5.998780 6.554315 6.215483 4.069994 2.341707 22 C 7.136455 7.597323 7.210254 5.447640 3.592614 23 C 7.658918 8.204888 8.144828 4.687430 4.110957 24 C 8.343962 8.784934 8.510841 6.225877 4.713819 25 H 7.191618 7.601561 7.086875 6.044990 3.914486 26 C 8.583393 9.063300 8.933108 5.921672 4.933027 27 O 8.118506 8.682017 8.763949 4.740948 4.836043 28 H 9.242405 9.634433 9.329606 7.283040 5.667538 29 H 9.614310 10.070117 9.995266 6.815940 5.981837 30 C 9.503345 10.087569 10.137797 6.052748 6.214046 31 C 10.344634 10.744745 11.069512 6.925281 7.131973 32 H 9.947463 10.597291 10.453334 6.640369 6.498603 33 H 9.665906 10.336153 10.347364 6.078257 6.579328 34 N 11.740008 12.171723 12.459479 8.253771 8.521209 35 H 10.041875 10.364264 10.881015 6.581374 7.073836 36 H 10.350276 10.655170 11.023793 7.138107 7.040483 37 H 12.160931 12.646180 12.788540 8.738050 8.798154 38 H 11.929033 12.424783 12.688015 8.334566 8.836608 6 7 8 9 10 6 C 0.000000 7 N 1.367583 0.000000 8 C 2.413678 1.397341 0.000000 9 H 3.275795 2.048173 2.496835 0.000000 10 H 4.172874 3.402607 4.206090 2.474536 0.000000 11 H 3.595695 2.699243 3.082180 2.463404 1.764458 12 H 3.026921 2.751898 3.771570 3.042115 1.759732 13 H 3.052745 2.634582 3.701765 2.206288 3.399881 14 C 2.358475 2.669860 2.305969 4.545692 5.921526 15 O 3.489928 2.243826 1.199003 2.276719 4.104416 16 N 3.563702 4.016523 3.544001 5.871564 7.236830 17 H 1.070606 2.081881 3.357214 3.573361 4.023834 18 O 2.357724 3.606460 4.141463 5.593258 6.411838 19 H 4.366808 4.592586 3.839155 6.289505 7.756870 20 C 4.048796 4.859572 4.690578 6.847059 7.961716 21 C 3.565069 4.677796 4.911810 6.710099 7.577093 22 C 4.684367 5.904379 6.254757 7.924307 8.586562 23 C 5.433858 6.210402 5.920344 8.176213 9.278259 24 C 5.905174 7.040520 7.205316 9.080207 9.804372 25 H 4.787083 6.104738 6.672727 8.059721 8.525357 26 C 6.229000 7.182608 7.075153 9.202911 10.123665 27 O 6.116680 6.651762 6.079814 8.491976 9.756912 28 H 6.797606 7.988240 8.227448 10.022203 10.630393 29 H 7.283138 8.201830 8.019844 10.211270 11.136839 30 C 7.505143 8.034202 7.410659 9.839733 11.160881 31 C 8.394236 8.902904 8.253902 10.712518 11.822911 32 H 7.818801 8.475846 7.977568 10.331286 11.667509 33 H 7.823506 8.207915 7.445793 9.888320 11.390638 34 N 9.795460 10.291618 9.598922 12.072031 13.247898 35 H 8.265585 8.635739 7.879475 10.356543 11.429057 36 H 8.301753 8.928578 8.418105 10.817236 11.735668 37 H 10.104769 10.698084 10.089700 12.531418 13.727217 38 H 10.089761 10.484092 9.688416 12.176243 13.489927 11 12 13 14 15 11 H 0.000000 12 H 1.767002 0.000000 13 H 4.012170 3.528806 0.000000 14 C 4.772300 4.878352 4.930580 0.000000 15 O 2.983334 4.135675 4.045113 3.410239 0.000000 16 N 6.012542 6.111003 6.191171 1.347506 4.540725 17 H 3.852722 2.798263 2.813047 3.364370 4.323133 18 O 5.704257 4.992780 5.079287 2.452987 5.339399 19 H 6.411284 6.742466 6.847486 2.018114 4.651239 20 C 6.830706 6.622410 6.861187 2.390244 5.774870 21 C 6.673541 6.113472 6.373568 2.785582 6.088427 22 C 7.776249 7.020874 7.394939 4.165688 7.437355 23 C 8.062422 7.910868 8.245946 3.651438 6.933489 24 C 8.862343 8.232630 8.678170 4.978848 8.351601 25 H 7.905117 6.926604 7.301457 4.780646 7.866735 26 C 8.998459 8.634860 9.065050 4.786275 8.144361 27 O 8.402405 8.522611 8.828807 3.991744 6.939309 28 H 9.750300 9.012012 9.511995 6.028320 9.383211 29 H 9.958513 9.643673 10.123253 5.741780 9.050254 30 C 9.786336 9.935494 10.162575 5.366678 8.214141 31 C 10.344726 10.542039 11.194775 6.295476 9.004006 32 H 10.391240 10.391607 10.436452 5.822740 8.857081 33 H 9.999959 10.294103 10.302506 5.571171 8.143848 34 N 11.758176 11.986525 12.547476 7.662702 10.308026 35 H 9.869385 10.218961 11.044803 6.115219 8.528164 36 H 10.291130 10.346968 11.215123 6.383786 9.242752 37 H 12.303937 12.418241 12.846441 8.043440 10.866049 38 H 11.981103 12.323372 12.725441 7.860966 10.318890 16 17 18 19 20 16 N 0.000000 17 H 4.474218 0.000000 18 O 2.761690 2.643889 0.000000 19 H 0.996154 5.339495 3.756624 0.000000 20 C 1.400750 4.735906 2.378055 2.076395 0.000000 21 C 2.404493 3.974657 1.360211 3.297824 1.380699 22 C 3.679604 4.868203 2.358413 4.475814 2.406286 23 C 2.426847 6.101702 3.644731 2.616787 1.392272 24 C 4.161219 6.188573 3.613357 4.734239 2.760580 25 H 4.527755 4.730328 2.569414 5.396999 3.369205 26 C 3.687902 6.722799 4.123979 3.992000 2.402291 27 O 2.660173 6.925967 4.681280 2.314904 2.303711 28 H 5.235655 6.973353 4.480881 5.794018 3.835007 29 H 4.563940 7.790299 5.195510 4.703642 3.379814 30 C 4.025748 8.299542 5.969734 3.581149 3.611897 31 C 5.014556 9.178429 6.891287 4.533407 4.563586 32 H 4.482717 8.529048 6.055838 4.216843 3.828419 33 H 4.269552 8.686904 6.499038 3.643611 4.167166 34 N 6.359039 10.580630 8.243608 5.827945 5.909894 35 H 4.924763 9.109268 7.021427 4.318450 4.720671 36 H 5.149874 9.000588 6.657876 4.845862 4.466941 37 H 6.710573 10.834766 8.383942 6.277276 6.108198 38 H 6.567264 10.931343 8.669878 5.924019 6.298297 21 22 23 24 25 21 C 0.000000 22 C 1.383261 0.000000 23 C 2.397772 2.784098 0.000000 24 C 2.378284 1.379585 2.395912 0.000000 25 H 2.124207 1.073414 3.857281 2.150896 0.000000 26 C 2.764158 2.410849 1.384581 1.388717 3.393556 27 O 3.582375 4.130937 1.352004 3.674443 5.202866 28 H 3.353561 2.126320 3.366030 1.074448 2.479479 29 H 3.835661 3.374856 2.141482 2.133205 4.273622 30 C 4.788564 5.086331 2.414786 4.312682 6.146695 31 C 5.670733 5.832802 3.319017 4.917765 6.864207 32 H 4.813525 4.883524 2.559183 3.962797 5.893858 33 H 5.434784 5.896911 3.186007 5.242009 6.958855 34 N 6.993153 7.048504 4.614353 6.003844 8.056405 35 H 5.908558 6.253519 3.676427 5.503671 7.291244 36 H 5.386598 5.350872 3.189612 4.341443 6.324521 37 H 7.085905 6.985624 4.749183 5.836378 7.951861 38 H 7.476946 7.664055 5.081014 6.698175 8.699899 26 27 28 29 30 26 C 0.000000 27 O 2.438782 0.000000 28 H 2.131434 4.559733 0.000000 29 H 1.071792 2.734427 2.444887 0.000000 30 C 2.937739 1.414086 4.985483 2.704053 0.000000 31 C 3.563840 2.432795 5.437184 3.054732 1.525903 32 H 2.663804 2.063606 4.496175 2.257132 1.083641 33 H 3.904134 1.998029 5.959178 3.739583 1.083669 34 N 4.675239 3.728511 6.367578 3.946339 2.494889 35 H 4.186279 2.634642 6.121159 3.867044 2.135394 36 H 3.100694 2.716645 4.742001 2.491373 2.156626 37 H 4.575706 4.052498 6.072212 3.713920 2.734945 38 H 5.332177 4.018455 7.138191 4.694204 2.743699 31 32 33 34 35 31 C 0.000000 32 H 2.172937 0.000000 33 H 2.146855 1.748528 0.000000 34 N 1.449789 2.782615 2.747342 0.000000 35 H 1.083603 3.049284 2.471343 2.069155 0.000000 36 H 1.083836 2.529569 3.046269 2.066841 1.737489 37 H 2.047226 2.615743 3.076060 1.001458 2.921809 38 H 2.046562 3.119187 2.586352 1.001462 2.381782 36 37 38 36 H 0.000000 37 H 2.400110 0.000000 38 H 2.918783 1.618791 0.000000 Stoichiometry C14H16N4O4 Framework group C1[X(C14H16N4O4)] Deg. of freedom 108 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.945969 -0.310876 -0.088121 2 6 0 5.331744 -0.263915 -1.550832 3 8 0 5.448652 0.829290 0.529789 4 7 0 1.517500 -1.658287 0.327052 5 6 0 1.423558 0.736269 0.178006 6 6 0 2.746982 0.782193 0.057170 7 7 0 3.484226 -0.369288 0.086251 8 6 0 2.878245 -1.624532 0.184809 9 1 0 5.332438 -1.204643 0.371396 10 1 0 6.410967 -0.260797 -1.645844 11 1 0 4.933999 -1.133477 -2.058530 12 1 0 4.942427 0.633113 -2.021303 13 1 0 5.452144 0.705066 1.469755 14 6 0 0.831654 -0.569867 0.313800 15 8 0 3.557643 -2.611331 0.137345 16 7 0 -0.508946 -0.614365 0.442574 17 1 0 3.290684 1.700285 -0.030533 18 8 0 0.666172 1.876300 0.236127 19 1 0 -0.949103 -1.507788 0.462097 20 6 0 -1.290628 0.525167 0.213354 21 6 0 -0.681563 1.758598 0.094958 22 6 0 -1.425515 2.903414 -0.127175 23 6 0 -2.675003 0.426141 0.103259 24 6 0 -2.796904 2.795418 -0.231499 25 1 0 -0.920636 3.846887 -0.211884 26 6 0 -3.430069 1.564028 -0.125115 27 8 0 -3.150008 -0.834902 0.213052 28 1 0 -3.386175 3.675748 -0.410988 29 1 0 -4.494428 1.503536 -0.235647 30 6 0 -4.505471 -1.091735 0.523530 31 6 0 -5.321657 -1.395291 -0.729496 32 1 0 -4.931558 -0.271187 1.088709 33 1 0 -4.494516 -1.962323 1.168740 34 7 0 -6.698003 -1.762584 -0.459952 35 1 0 -4.844668 -2.207400 -1.265365 36 1 0 -5.318705 -0.540976 -1.396458 37 1 0 -7.192882 -1.035503 0.018969 38 1 0 -6.761146 -2.593804 0.095036 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6603197 0.1278261 0.1106641 Standard basis: 6-31G(d) (6D, 7F) There are 362 symmetry adapted cartesian basis functions of A symmetry. There are 362 symmetry adapted basis functions of A symmetry. 362 basis functions, 680 primitive gaussians, 362 cartesian basis functions 80 alpha electrons 80 beta electrons nuclear repulsion energy 1788.9976608519 Hartrees. NAtoms= 38 NActive= 38 NUniq= 38 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 362 RedAO= T EigKep= 2.98D-04 NBF= 362 NBsUse= 362 1.00D-06 EigRej= -1.00D+00 NBFU= 362 Initial guess from the checkpoint file: "gau.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999959 0.008858 0.000754 -0.001699 Ang= 1.04 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1056.70555515 A.U. after 14 cycles NFock= 14 Conv=0.62D-08 -V/T= 2.0014 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000351918 -0.000817475 0.000134125 2 6 0.000061700 0.000658847 0.001169674 3 8 -0.000221435 -0.000427806 -0.000367992 4 7 -0.000473940 0.000416376 0.000532496 5 6 0.000271228 0.000310882 0.000013108 6 6 0.001320830 -0.000135112 0.000054275 7 7 0.000358881 0.000015981 -0.000573431 8 6 -0.002638869 -0.000842391 -0.000430148 9 1 -0.000506044 0.000869857 0.000065430 10 1 -0.000030469 -0.000087202 -0.000059636 11 1 0.000064608 -0.000113414 0.000469167 12 1 0.000046547 -0.000022423 -0.000239245 13 1 -0.000234554 -0.000337315 -0.000418662 14 6 -0.000241128 -0.000398699 -0.001849030 15 8 0.002948142 0.000993342 0.000228370 16 7 -0.000187088 -0.000096105 0.000795302 17 1 -0.000470287 0.000022501 -0.000202373 18 8 -0.000275094 -0.000315470 0.001310530 19 1 0.000022094 -0.000471771 0.000189075 20 6 -0.000147351 0.000301635 -0.000266862 21 6 0.000343323 -0.000218854 -0.000731967 22 6 0.000271257 -0.000511661 -0.000076450 23 6 0.001238912 0.000390991 0.001591044 24 6 -0.000226499 0.000368230 0.000409549 25 1 0.000023102 0.000105612 -0.000078377 26 6 0.000499559 -0.000146354 -0.000164121 27 8 -0.002366443 0.000488347 -0.001990806 28 1 0.000000912 0.000085032 -0.000147128 29 1 -0.000018701 0.000543519 -0.000389148 30 6 0.002255627 0.000392369 0.000549842 31 6 -0.000606439 0.000517857 -0.000071622 32 1 -0.000256821 -0.000800224 0.000246306 33 1 -0.000243274 -0.000125657 0.000079141 34 7 -0.000182180 0.000029357 0.000012262 35 1 0.000045591 -0.000117623 0.000003139 36 1 -0.000100224 -0.000467127 0.000042255 37 1 -0.000063703 0.000088152 0.000034110 38 1 0.000070149 -0.000146204 0.000127798 ------------------------------------------------------------------- Cartesian Forces: Max 0.002948142 RMS 0.000699677 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003072000 RMS 0.000499676 Search for a local minimum. Step number 79 out of a maximum of 211 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 76 77 78 79 DE= -2.21D-04 DEPred=-1.83D-04 R= 1.21D+00 TightC=F SS= 1.41D+00 RLast= 4.35D-01 DXNew= 1.5869D+00 1.3039D+00 Trust test= 1.21D+00 RLast= 4.35D-01 DXMaxT set to 1.30D+00 ITU= 1 1 -1 0 1 1 -1 1 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 -1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 -1 0 1 1 1 1 0 1 1 1 1 0 1 0 Eigenvalues --- 0.00101 0.00267 0.00295 0.00326 0.00406 Eigenvalues --- 0.00585 0.00854 0.01076 0.01193 0.01423 Eigenvalues --- 0.01486 0.01585 0.01672 0.01859 0.01951 Eigenvalues --- 0.01999 0.02175 0.02235 0.02317 0.02351 Eigenvalues --- 0.02401 0.02536 0.02702 0.02813 0.03518 Eigenvalues --- 0.03850 0.04064 0.05375 0.05482 0.05637 Eigenvalues --- 0.05695 0.05958 0.06822 0.07361 0.08372 Eigenvalues --- 0.08824 0.09954 0.12038 0.12670 0.14235 Eigenvalues --- 0.14800 0.15302 0.15741 0.15938 0.15985 Eigenvalues --- 0.15998 0.16022 0.16127 0.16327 0.16694 Eigenvalues --- 0.17804 0.19054 0.20827 0.21815 0.22204 Eigenvalues --- 0.22555 0.23523 0.23618 0.23820 0.24424 Eigenvalues --- 0.24712 0.24955 0.25534 0.25911 0.26093 Eigenvalues --- 0.27106 0.28834 0.29390 0.30269 0.32074 Eigenvalues --- 0.32757 0.33543 0.33662 0.33737 0.33873 Eigenvalues --- 0.33903 0.34022 0.34433 0.35402 0.36271 Eigenvalues --- 0.36536 0.37141 0.38241 0.38749 0.38889 Eigenvalues --- 0.39040 0.39132 0.39389 0.40621 0.41979 Eigenvalues --- 0.42723 0.42803 0.43132 0.43934 0.44274 Eigenvalues --- 0.46051 0.47609 0.50219 0.52442 0.53696 Eigenvalues --- 0.54625 0.54833 0.57335 0.57577 0.63173 Eigenvalues --- 0.65687 0.75686 1.24925 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 79 78 77 76 75 74 RFO step: Lambda=-1.98992375D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.15049 0.89994 -0.24876 -0.41426 -0.45574 RFO-DIIS coefs: 0.06834 Iteration 1 RMS(Cart)= 0.02873046 RMS(Int)= 0.00030418 Iteration 2 RMS(Cart)= 0.00055228 RMS(Int)= 0.00019636 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00019636 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86002 0.00133 -0.00209 0.00183 -0.00027 2.85975 R2 2.62834 0.00106 0.00191 -0.00042 0.00149 2.62983 R3 2.78407 -0.00023 -0.00101 0.00046 -0.00055 2.78352 R4 2.03471 -0.00026 -0.00055 0.00077 0.00022 2.03494 R5 2.04733 0.00002 0.00019 -0.00021 -0.00002 2.04731 R6 2.04588 0.00007 0.00077 -0.00061 0.00016 2.04604 R7 2.05065 -0.00011 -0.00112 0.00063 -0.00049 2.05016 R8 1.79174 0.00036 0.00017 -0.00031 -0.00014 1.79160 R9 2.58623 0.00048 0.00037 -0.00009 0.00033 2.58657 R10 2.43123 -0.00006 -0.00224 0.00157 -0.00070 2.43053 R11 2.51281 -0.00017 -0.00081 0.00053 -0.00033 2.51248 R12 2.72198 -0.00040 0.00139 -0.00041 0.00087 2.72285 R13 2.58877 -0.00015 -0.00264 0.00181 -0.00105 2.58773 R14 2.58436 -0.00074 0.00202 -0.00169 0.00036 2.58472 R15 2.02315 0.00007 -0.00015 0.00009 -0.00006 2.02309 R16 2.64059 0.00053 -0.00007 -0.00101 -0.00100 2.63959 R17 2.26579 0.00307 -0.00458 0.00393 -0.00065 2.26514 R18 2.54642 -0.00038 -0.00153 -0.00030 -0.00164 2.54478 R19 1.88246 -0.00046 -0.00025 -0.00003 -0.00028 1.88218 R20 2.64703 -0.00030 -0.00167 0.00073 -0.00073 2.64630 R21 2.57043 0.00011 -0.00301 0.00135 -0.00184 2.56859 R22 2.60914 0.00055 0.00134 -0.00076 0.00051 2.60966 R23 2.63101 0.00044 -0.00094 0.00072 -0.00025 2.63076 R24 2.61398 -0.00003 -0.00203 0.00160 -0.00050 2.61349 R25 2.60704 0.00027 0.00050 -0.00040 0.00013 2.60717 R26 2.02846 -0.00012 0.00047 -0.00033 0.00013 2.02859 R27 2.61648 -0.00058 0.00163 -0.00140 0.00029 2.61677 R28 2.55492 -0.00059 0.00175 -0.00197 -0.00022 2.55470 R29 2.62430 -0.00019 -0.00231 0.00134 -0.00087 2.62342 R30 2.03041 -0.00002 0.00030 -0.00019 0.00011 2.03052 R31 2.02539 0.00049 -0.00155 0.00128 -0.00026 2.02513 R32 2.67224 -0.00140 -0.00043 -0.00002 -0.00045 2.67179 R33 2.88354 0.00036 -0.00030 0.00037 0.00008 2.88361 R34 2.04778 0.00033 0.00032 -0.00019 0.00012 2.04791 R35 2.04784 -0.00027 -0.00046 0.00017 -0.00029 2.04754 R36 2.73970 -0.00003 0.00121 -0.00086 0.00035 2.74006 R37 2.04771 -0.00000 -0.00017 0.00005 -0.00012 2.04759 R38 2.04815 0.00030 -0.00166 0.00112 -0.00054 2.04761 R39 1.89248 0.00000 0.00024 -0.00026 -0.00002 1.89246 R40 1.89249 -0.00010 0.00014 -0.00023 -0.00010 1.89239 A1 1.88789 0.00004 0.00450 -0.00173 0.00276 1.89066 A2 1.94822 0.00055 -0.00098 0.00115 0.00016 1.94837 A3 1.92488 -0.00004 -0.00286 0.00149 -0.00137 1.92351 A4 1.91613 -0.00043 0.00159 -0.00114 0.00045 1.91658 A5 1.94029 0.00040 -0.00631 0.00525 -0.00106 1.93922 A6 1.84700 -0.00052 0.00384 -0.00490 -0.00106 1.84593 A7 1.91640 -0.00018 0.00169 -0.00198 -0.00030 1.91609 A8 1.91204 0.00079 -0.00446 0.00380 -0.00065 1.91139 A9 1.93180 -0.00043 0.00352 -0.00311 0.00040 1.93220 A10 1.90409 -0.00022 -0.00152 0.00113 -0.00040 1.90369 A11 1.89334 0.00013 0.00092 0.00001 0.00090 1.89425 A12 1.90586 -0.00010 -0.00013 0.00018 0.00006 1.90591 A13 1.91172 0.00072 -0.00292 0.00276 -0.00016 1.91156 A14 2.10377 0.00013 0.00039 -0.00000 0.00020 2.10397 A15 2.03629 0.00027 -0.00084 0.00052 -0.00015 2.03614 A16 2.12394 -0.00026 -0.00194 -0.00072 -0.00205 2.12189 A17 2.12166 -0.00000 0.00309 0.00026 0.00250 2.12416 A18 2.10078 0.00026 -0.00020 0.00034 -0.00005 2.10073 A19 2.14421 -0.00063 0.00549 -0.00400 0.00158 2.14579 A20 2.03757 0.00038 -0.00524 0.00378 -0.00137 2.03620 A21 2.09321 -0.00114 0.00335 -0.00123 0.00206 2.09527 A22 2.06490 0.00130 -0.00363 0.00106 -0.00262 2.06227 A23 2.12243 -0.00017 0.00028 -0.00007 0.00008 2.12251 A24 2.04955 -0.00021 -0.00090 0.00068 -0.00023 2.04932 A25 2.14982 -0.00042 -0.00076 0.00153 0.00077 2.15060 A26 2.08380 0.00064 0.00166 -0.00220 -0.00053 2.08327 A27 2.15202 -0.00027 0.00103 -0.00123 -0.00022 2.15180 A28 2.09605 -0.00004 -0.00169 0.00067 -0.00066 2.09539 A29 2.03507 0.00032 0.00071 0.00065 0.00090 2.03597 A30 2.06131 -0.00027 0.00137 0.00100 0.00179 2.06311 A31 2.10910 0.00023 0.00479 0.00025 0.00400 2.11310 A32 2.07859 0.00007 0.00286 0.00061 0.00292 2.08151 A33 2.06166 -0.00027 0.00709 -0.00053 0.00488 2.06654 A34 2.08818 -0.00056 -0.00005 0.00083 0.00041 2.08859 A35 2.10593 0.00072 0.00054 -0.00096 -0.00005 2.10588 A36 2.08907 -0.00016 -0.00049 0.00013 -0.00036 2.08871 A37 2.10074 0.00040 0.00344 0.00030 0.00297 2.10371 A38 2.06911 -0.00039 -0.00284 -0.00031 -0.00258 2.06653 A39 2.11282 -0.00000 -0.00045 0.00004 -0.00024 2.11257 A40 2.07372 -0.00007 0.00061 -0.00020 0.00026 2.07397 A41 2.07961 0.00005 -0.00017 0.00005 -0.00005 2.07955 A42 2.12986 0.00001 -0.00043 0.00015 -0.00020 2.12966 A43 2.09074 -0.00008 0.00083 -0.00012 0.00060 2.09134 A44 1.99244 0.00276 -0.00045 0.00133 0.00087 1.99331 A45 2.19979 -0.00267 -0.00010 -0.00125 -0.00134 2.19845 A46 2.11396 -0.00006 0.00068 -0.00041 0.00028 2.11424 A47 2.08711 0.00015 -0.00171 0.00111 -0.00061 2.08650 A48 2.08203 -0.00009 0.00101 -0.00069 0.00032 2.08235 A49 2.08601 0.00038 -0.00115 0.00057 -0.00053 2.08547 A50 2.10852 -0.00057 0.00106 -0.00116 -0.00012 2.10840 A51 2.08854 0.00020 0.00009 0.00060 0.00067 2.08920 A52 2.12234 -0.00124 0.00815 -0.00535 0.00280 2.12514 A53 1.94824 -0.00018 0.00517 -0.00247 0.00267 1.95091 A54 1.93252 -0.00049 0.00233 -0.00071 0.00154 1.93406 A55 1.84102 0.00026 -0.00509 0.00197 -0.00309 1.83793 A56 1.94830 -0.00018 -0.00051 -0.00040 -0.00098 1.94733 A57 1.91188 0.00056 -0.00182 0.00219 0.00040 1.91228 A58 1.87734 0.00009 -0.00049 -0.00032 -0.00080 1.87655 A59 1.98834 0.00055 -0.00084 0.00106 0.00022 1.98857 A60 1.89624 -0.00018 0.00068 -0.00072 -0.00004 1.89620 A61 1.92523 -0.00047 0.00166 -0.00112 0.00053 1.92576 A62 1.89649 -0.00009 -0.00051 0.00017 -0.00034 1.89614 A63 1.89303 0.00005 -0.00256 0.00128 -0.00128 1.89175 A64 1.86004 0.00013 0.00175 -0.00078 0.00097 1.86101 A65 1.95423 0.00020 -0.00064 0.00036 -0.00028 1.95395 A66 1.95321 -0.00030 -0.00022 -0.00044 -0.00066 1.95255 A67 1.88223 0.00007 -0.00139 0.00057 -0.00082 1.88141 D1 1.07021 0.00007 0.00013 -0.00013 0.00000 1.07021 D2 -3.12221 0.00018 -0.00347 0.00238 -0.00108 -3.12329 D3 -1.01963 0.00030 -0.00427 0.00309 -0.00118 -1.02081 D4 -3.10311 -0.00009 0.00445 -0.00197 0.00248 -3.10063 D5 -1.01234 0.00002 0.00086 0.00054 0.00140 -1.01094 D6 1.09024 0.00014 0.00006 0.00125 0.00130 1.09154 D7 -1.05511 -0.00042 0.00679 -0.00640 0.00039 -1.05472 D8 1.03565 -0.00031 0.00319 -0.00389 -0.00069 1.03496 D9 3.13823 -0.00019 0.00239 -0.00318 -0.00079 3.13744 D10 -2.84746 -0.00005 0.02355 -0.01260 0.01096 -2.83650 D11 1.30603 -0.00049 0.02098 -0.01222 0.00875 1.31478 D12 -0.73165 0.00017 0.01905 -0.00864 0.01041 -0.72124 D13 -1.45492 0.00008 -0.02276 0.00253 -0.02024 -1.47515 D14 1.60968 -0.00001 -0.02580 -0.00110 -0.02689 1.58279 D15 0.63841 0.00020 -0.01670 0.00034 -0.01637 0.62204 D16 -2.58018 0.00011 -0.01973 -0.00330 -0.02302 -2.60320 D17 2.73383 0.00015 -0.02114 0.00314 -0.01801 2.71582 D18 -0.48476 0.00006 -0.02417 -0.00050 -0.02466 -0.50943 D19 0.04808 -0.00010 0.01022 -0.00425 0.00596 0.05403 D20 -3.08862 -0.00013 0.00947 -0.00560 0.00385 -3.08477 D21 -0.02086 0.00015 -0.00204 0.00421 0.00216 -0.01870 D22 3.13119 -0.00034 0.00835 -0.00783 0.00046 3.13165 D23 -0.01815 0.00017 0.00204 0.00327 0.00531 -0.01285 D24 -3.12046 0.00000 0.00049 -0.00049 0.00000 -3.12045 D25 3.06957 0.00026 0.00746 0.00453 0.01193 3.08150 D26 -0.03273 0.00009 0.00591 0.00076 0.00662 -0.02611 D27 0.00476 -0.00019 -0.00439 -0.00365 -0.00803 -0.00326 D28 3.13623 0.00028 -0.01442 0.00800 -0.00639 3.12985 D29 -3.08304 -0.00027 -0.00959 -0.00487 -0.01450 -3.09754 D30 0.04843 0.00019 -0.01961 0.00679 -0.01286 0.03557 D31 2.91988 0.00014 0.04495 -0.00118 0.04384 2.96372 D32 -0.27821 0.00024 0.05046 0.00014 0.05071 -0.22750 D33 3.11027 -0.00017 0.00312 -0.00747 -0.00436 3.10591 D34 0.04828 -0.00014 0.00642 -0.00376 0.00265 0.05093 D35 -0.06828 -0.00003 0.00481 -0.00410 0.00069 -0.06759 D36 -3.13027 -0.00000 0.00811 -0.00038 0.00769 -3.12258 D37 -3.12554 0.00024 -0.00964 0.00780 -0.00185 -3.12739 D38 0.01135 0.00027 -0.00891 0.00910 0.00018 0.01153 D39 -0.06230 0.00011 -0.01256 0.00404 -0.00852 -0.07082 D40 3.07459 0.00013 -0.01183 0.00535 -0.00649 3.06810 D41 -0.09661 0.00028 0.00142 0.00957 0.01100 -0.08561 D42 -2.95781 0.00016 -0.02908 0.00203 -0.02704 -2.98485 D43 3.05476 -0.00017 0.01113 -0.00167 0.00942 3.06418 D44 0.19357 -0.00029 -0.01937 -0.00921 -0.02863 0.16493 D45 -0.20788 0.00018 0.02743 0.00510 0.03257 -0.17531 D46 2.93325 0.00017 0.02733 0.00645 0.03379 2.96704 D47 -3.06635 0.00011 -0.00306 -0.00257 -0.00569 -3.07205 D48 0.07478 0.00010 -0.00316 -0.00123 -0.00447 0.07031 D49 0.26609 -0.00040 -0.04214 -0.00464 -0.04691 0.21918 D50 -2.90988 -0.00022 -0.03780 -0.00392 -0.04183 -2.95172 D51 -0.03154 0.00019 0.00458 0.00211 0.00666 -0.02488 D52 -3.13788 0.00001 0.00019 0.00138 0.00149 -3.13638 D53 3.11051 0.00020 0.00467 0.00077 0.00545 3.11596 D54 0.00417 0.00002 0.00029 0.00004 0.00029 0.00446 D55 -3.14014 -0.00012 -0.00115 -0.00059 -0.00167 3.14137 D56 -0.01912 0.00010 0.00830 -0.00232 0.00592 -0.01320 D57 0.00099 -0.00013 -0.00124 0.00076 -0.00045 0.00054 D58 3.12202 0.00009 0.00821 -0.00097 0.00714 3.12915 D59 -3.10835 -0.00016 -0.00303 -0.00193 -0.00491 -3.11326 D60 0.03198 -0.00018 -0.00377 -0.00054 -0.00428 0.02771 D61 -0.00138 0.00003 0.00144 -0.00120 0.00025 -0.00113 D62 3.13895 0.00002 0.00070 0.00019 0.00089 3.13984 D63 -0.00663 0.00003 -0.00225 0.00159 -0.00064 -0.00726 D64 -3.13401 -0.00013 -0.00051 0.00085 0.00032 -3.13369 D65 3.13627 0.00005 -0.00149 0.00016 -0.00129 3.13497 D66 0.00889 -0.00011 0.00024 -0.00058 -0.00033 0.00855 D67 -0.00879 0.00019 0.00046 -0.00038 0.00008 -0.00871 D68 3.11622 0.00026 0.00093 -0.00002 0.00094 3.11716 D69 -3.12717 -0.00014 -0.00995 0.00153 -0.00851 -3.13568 D70 -0.00216 -0.00006 -0.00948 0.00189 -0.00765 -0.00981 D71 2.80772 -0.00006 0.02836 0.00395 0.03231 2.84003 D72 -0.35594 0.00022 0.03836 0.00211 0.04048 -0.31547 D73 0.01174 -0.00014 0.00130 -0.00081 0.00047 0.01221 D74 -3.11346 -0.00021 0.00082 -0.00115 -0.00037 -3.11383 D75 3.13916 0.00002 -0.00044 -0.00005 -0.00050 3.13867 D76 0.01396 -0.00005 -0.00092 -0.00040 -0.00133 0.01263 D77 1.71486 -0.00108 -0.03668 -0.00534 -0.04198 1.67288 D78 -0.46727 -0.00034 -0.04136 -0.00246 -0.04385 -0.51111 D79 -2.49322 -0.00035 -0.03911 -0.00284 -0.04195 -2.53517 D80 3.06679 0.00050 0.00415 -0.00086 0.00327 3.07007 D81 0.95017 0.00038 0.00487 -0.00126 0.00360 0.95376 D82 -1.08276 0.00060 0.00145 0.00073 0.00216 -1.08060 D83 -1.04308 -0.00041 0.01052 -0.00396 0.00658 -1.03650 D84 3.12348 -0.00053 0.01124 -0.00436 0.00690 3.13038 D85 1.09055 -0.00032 0.00782 -0.00237 0.00546 1.09602 D86 1.03433 -0.00006 0.00841 -0.00317 0.00524 1.03957 D87 -1.08229 -0.00018 0.00913 -0.00357 0.00556 -1.07673 D88 -3.11522 0.00004 0.00571 -0.00159 0.00412 -3.11110 D89 1.04629 -0.00006 0.00049 0.00056 0.00105 1.04734 D90 -1.06948 -0.00009 0.00290 -0.00011 0.00278 -1.06670 D91 -3.12040 0.00001 0.00042 0.00047 0.00090 -3.11951 D92 1.04701 -0.00002 0.00283 -0.00020 0.00263 1.04964 D93 -1.10496 0.00013 0.00085 0.00032 0.00118 -1.10378 D94 3.06246 0.00011 0.00326 -0.00035 0.00291 3.06536 Item Value Threshold Converged? Maximum Force 0.003072 0.000450 NO RMS Force 0.000500 0.000300 NO Maximum Displacement 0.109988 0.001800 NO RMS Displacement 0.028632 0.001200 NO Predicted change in Energy=-8.713050D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 6.967031 -5.618137 2.772741 2 6 0 6.925940 -5.598931 4.285377 3 8 0 6.607525 -6.891457 2.341367 4 7 0 5.690658 -2.418298 1.408772 5 6 0 3.895465 -4.008297 1.526515 6 6 0 4.732688 -4.919698 2.012412 7 7 0 6.054670 -4.618157 2.191974 8 6 0 6.555971 -3.340480 1.932502 9 1 0 7.950964 -5.353916 2.423955 10 1 0 7.636379 -6.315019 4.680635 11 1 0 7.185053 -4.609904 4.641693 12 1 0 5.936469 -5.860075 4.645593 13 1 0 6.880464 -7.009852 1.441184 14 6 0 4.452338 -2.713855 1.225821 15 8 0 7.704681 -3.099276 2.175546 16 7 0 3.607184 -1.795230 0.720572 17 1 0 4.430785 -5.918378 2.252461 18 8 0 2.582933 -4.303950 1.271540 19 1 0 3.951012 -0.873112 0.567243 20 6 0 2.226350 -2.025590 0.685198 21 6 0 1.735366 -3.282699 0.977933 22 6 0 0.377531 -3.543322 0.945614 23 6 0 1.343786 -1.000203 0.357004 24 6 0 -0.488393 -2.521286 0.615358 25 1 0 0.029220 -4.532027 1.176942 26 6 0 -0.018404 -1.247237 0.326986 27 8 0 1.941189 0.186255 0.105943 28 1 0 -1.546138 -2.709108 0.593877 29 1 0 -0.713237 -0.464106 0.098182 30 6 0 1.271586 1.226611 -0.578354 31 6 0 0.643161 2.226899 0.387570 32 1 0 0.538869 0.824567 -1.268212 33 1 0 2.036066 1.720819 -1.166003 34 7 0 0.024091 3.364674 -0.264082 35 1 0 1.411819 2.588894 1.060010 36 1 0 -0.102533 1.738250 1.003396 37 1 0 -0.711025 3.086400 -0.884616 38 1 0 0.686488 3.897231 -0.793648 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513315 0.000000 3 O 1.391644 2.356096 0.000000 4 N 3.705200 4.462869 4.660422 0.000000 5 C 3.684994 4.396045 4.041270 2.400974 0.000000 6 C 2.461342 3.230801 2.740631 2.745740 1.329545 7 N 1.472974 2.470498 2.344325 2.363322 2.340285 8 C 2.462253 3.282300 3.574810 1.368752 2.772922 9 H 1.076841 2.139064 2.043448 3.841541 4.366138 10 H 2.138628 1.083391 2.619733 5.447509 5.409610 11 H 2.134724 1.082716 3.290976 4.181882 4.570302 12 H 2.151317 1.084899 2.612187 4.731095 4.162141 13 H 1.928059 3.175248 0.948073 4.743317 4.234009 14 C 4.141436 4.878857 4.831318 1.286181 1.440869 15 O 2.691733 3.362454 3.951187 2.260080 3.969595 16 N 5.487676 6.179815 6.131929 2.280942 2.372829 17 H 2.606412 3.234285 2.385998 3.814401 2.112338 18 O 4.816743 5.442601 4.902761 3.637646 1.369366 19 H 6.039525 6.708806 6.813594 2.474296 3.279127 20 C 6.303831 6.914926 6.753833 3.560787 2.724865 21 C 6.003826 6.576182 6.214501 4.071504 2.343814 22 C 7.145961 7.632903 7.209089 5.450643 3.595763 23 C 7.666941 8.230483 8.145644 4.691748 4.114299 24 C 8.356323 8.826849 8.510556 6.230632 4.718011 25 H 7.201350 7.639725 7.084977 6.047601 3.917186 26 C 8.595510 9.101100 8.934086 5.927481 4.937682 27 O 8.127846 8.705389 8.767316 4.747587 4.840609 28 H 9.256563 9.682683 9.328880 7.288336 5.671751 29 H 9.628282 10.112173 9.996814 6.822491 5.986783 30 C 9.514122 10.110174 10.143966 6.063186 6.222498 31 C 10.354949 10.766142 11.069570 6.935267 7.124069 32 H 9.957862 10.625364 10.459191 6.650064 6.514125 33 H 9.679277 10.354089 10.362007 6.092438 6.597712 34 N 11.752344 12.193412 12.462672 8.267477 8.517892 35 H 10.057295 10.385037 10.886427 6.595609 7.064634 36 H 10.354986 10.677315 11.013033 7.141588 7.020003 37 H 12.169543 12.668348 12.787720 8.748879 8.795911 38 H 11.945986 12.446057 12.699716 8.353339 8.841836 6 7 8 9 10 6 C 0.000000 7 N 1.367774 0.000000 8 C 2.413437 1.396813 0.000000 9 H 3.273410 2.047214 2.498290 0.000000 10 H 4.183032 3.402143 4.191348 2.472910 0.000000 11 H 3.608765 2.697955 3.057270 2.461409 1.764264 12 H 3.044180 2.752558 3.754065 3.041391 1.760084 13 H 3.050899 2.639285 3.716313 2.203164 3.398271 14 C 2.358615 2.669698 2.305934 4.543768 5.919649 15 O 3.489024 2.242722 1.198659 2.281614 4.076903 16 N 3.563413 4.015487 3.542869 5.868065 7.234985 17 H 1.070575 2.081163 3.356241 3.569270 4.040940 18 O 2.355735 3.605397 4.141278 5.589835 6.419007 19 H 4.367424 4.592439 3.838965 6.286860 7.753469 20 C 4.052048 4.862902 4.693647 6.846330 7.976913 21 C 3.568453 4.681211 4.914547 6.709290 7.597824 22 C 4.690401 5.910888 6.260049 7.925947 8.621112 23 C 5.439437 6.216843 5.926716 8.178136 9.302569 24 C 5.913022 7.049416 7.213114 9.083918 9.845345 25 H 4.792798 6.110954 6.677510 8.061301 8.562932 26 C 6.237028 7.191907 7.083909 9.207221 10.160334 27 O 6.123549 6.659928 6.088547 8.496122 9.779037 28 H 6.806072 7.998167 8.236184 10.026921 10.678147 29 H 7.292097 8.212471 8.029922 10.217037 11.178021 30 C 7.514547 8.044497 7.422092 9.845369 11.182296 31 C 8.392747 8.910393 8.267034 10.724720 11.844825 32 H 7.832446 8.486472 7.987347 10.331743 11.693465 33 H 7.840317 8.222397 7.459694 9.895742 11.407076 34 N 9.797149 10.301732 9.615068 12.086135 13.270027 35 H 8.265240 8.647485 7.898165 10.378294 11.451364 36 H 8.290100 8.929041 8.425700 10.824769 11.758741 37 H 10.105662 10.705151 10.101989 12.538566 13.749104 38 H 10.098710 10.499674 9.709129 12.194642 13.511432 11 12 13 14 15 11 H 0.000000 12 H 1.766892 0.000000 13 H 4.011955 3.532895 0.000000 14 C 4.767696 4.878133 4.939409 0.000000 15 O 2.938349 4.104840 4.063400 3.410023 0.000000 16 N 6.008222 6.111818 6.198865 1.346638 4.539490 17 H 3.873827 2.827997 2.801859 3.365029 4.321070 18 O 5.712360 5.005194 5.081286 2.454621 5.338611 19 H 6.404982 6.741274 6.856023 2.018264 4.651073 20 C 6.849910 6.644771 6.861134 2.391862 5.778066 21 C 6.699530 6.143603 6.370110 2.786928 6.091029 22 C 7.819269 7.068166 7.385835 4.167803 7.442918 23 C 8.093757 7.943745 8.242944 3.654387 6.940762 24 C 8.913781 8.286685 8.667714 4.982025 8.360306 25 H 7.950882 6.977882 7.290336 4.782480 7.871638 26 C 9.045111 8.682693 9.057790 4.790241 8.154340 27 O 8.430557 8.551538 8.829681 3.996328 6.949519 28 H 9.809768 9.073831 9.498524 6.031674 9.393165 29 H 10.010701 9.696082 10.115075 5.745964 9.062058 30 C 9.812385 9.963527 10.167467 5.375826 8.226905 31 C 10.374768 10.561677 11.195161 6.294724 9.023861 32 H 10.422679 10.430322 10.437183 5.835741 8.865939 33 H 10.015961 10.317837 10.319411 5.587981 8.156744 34 N 11.787277 12.006544 12.551835 7.666661 10.330822 35 H 9.898554 10.232982 11.053836 6.114850 8.555688 36 H 10.326916 10.366759 11.201928 6.373191 9.258951 37 H 12.333745 12.442339 12.844235 8.047188 10.883533 38 H 12.006067 12.343122 12.740654 7.871870 10.345156 16 17 18 19 20 16 N 0.000000 17 H 4.474970 0.000000 18 O 2.765200 2.642564 0.000000 19 H 0.996007 5.340867 3.760096 0.000000 20 C 1.400364 4.740216 2.379469 2.077637 0.000000 21 C 2.404683 3.979511 1.359238 3.299070 1.380971 22 C 3.679283 4.876229 2.355542 4.476935 2.406129 23 C 2.426359 6.108254 3.645079 2.618774 1.392138 24 C 4.160766 6.198278 3.611303 4.735727 2.760511 25 H 4.527710 4.738405 2.565622 5.398133 3.369187 26 C 3.687831 6.732184 4.123425 3.994240 2.402722 27 O 2.660751 6.933410 4.683203 2.318285 2.304151 28 H 5.235260 6.983833 4.477943 5.795709 3.834997 29 H 4.563474 7.800703 5.194796 4.705584 3.379940 30 C 4.034074 8.309328 5.977361 3.591734 3.617313 31 C 5.007379 9.174391 6.869942 4.536984 4.547387 32 H 4.498128 8.544557 6.077024 4.230098 3.845361 33 H 4.288377 8.705051 6.522156 3.660552 4.183149 34 N 6.358672 10.579555 8.228827 5.837006 5.899663 35 H 4.914813 9.105480 6.994822 4.321551 4.700787 36 H 5.131030 8.985271 6.617538 4.841556 4.437503 37 H 6.712218 10.833536 8.373556 6.286511 6.101224 38 H 6.574758 10.938223 8.667229 5.938460 6.295869 21 22 23 24 25 21 C 0.000000 22 C 1.382998 0.000000 23 C 2.397639 2.783445 0.000000 24 C 2.378301 1.379656 2.395271 0.000000 25 H 2.123996 1.073485 3.856704 2.150901 0.000000 26 C 2.764516 2.410700 1.384735 1.388255 3.393308 27 O 3.582788 4.130354 1.351889 3.673303 5.202389 28 H 3.353323 2.126061 3.365729 1.074506 2.478861 29 H 3.835894 3.374832 2.141433 2.133077 4.273517 30 C 4.792807 5.086657 2.416363 4.309201 6.147068 31 C 5.647753 5.803225 3.302423 4.886468 6.832504 32 H 4.831812 4.899542 2.572743 3.974649 5.910298 33 H 5.451795 5.909386 3.194176 5.248009 6.972439 34 N 6.975574 7.022015 4.602118 5.973323 8.027108 35 H 5.881073 6.219880 3.657931 5.470143 7.254844 36 H 5.346817 5.303660 3.163667 4.294545 6.274062 37 H 7.072435 6.963326 4.739641 5.809099 7.927068 38 H 7.469272 7.647373 5.073549 6.675552 8.681452 26 27 28 29 30 26 C 0.000000 27 O 2.437983 0.000000 28 H 2.131260 4.558800 0.000000 29 H 1.071652 2.732948 2.445296 0.000000 30 C 2.933196 1.413849 4.980319 2.693649 0.000000 31 C 3.537083 2.434834 5.403680 3.027386 1.525943 32 H 2.673496 2.064520 4.505717 2.257317 1.083706 33 H 3.906305 1.995428 5.962685 3.732389 1.083514 34 N 4.649826 3.730218 6.331867 3.915921 2.495260 35 H 4.159178 2.638778 6.085689 3.842106 2.135350 36 H 3.062309 2.718622 4.693687 2.458199 2.156828 37 H 4.552814 4.052936 6.039145 3.684018 2.735573 38 H 5.312084 4.019313 7.110102 4.666459 2.742426 31 32 33 34 35 31 C 0.000000 32 H 2.172332 0.000000 33 H 2.147065 1.747945 0.000000 34 N 1.449976 2.779463 2.750229 0.000000 35 H 1.083537 3.048854 2.469489 2.069020 0.000000 36 H 1.083549 2.531090 3.046342 2.065862 1.737832 37 H 2.047198 2.612522 3.080666 1.001447 2.921567 38 H 2.046255 3.112598 2.587813 1.001412 2.381995 36 37 38 36 H 0.000000 37 H 2.398408 0.000000 38 H 2.917724 1.618259 0.000000 Stoichiometry C14H16N4O4 Framework group C1[X(C14H16N4O4)] Deg. of freedom 108 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.952587 -0.297823 -0.062933 2 6 0 5.356647 -0.286528 -1.521265 3 8 0 5.443385 0.858451 0.536085 4 7 0 1.526215 -1.656688 0.313854 5 6 0 1.422273 0.736556 0.151820 6 6 0 2.746955 0.788658 0.050855 7 7 0 3.489361 -0.359260 0.094692 8 6 0 2.888293 -1.616908 0.184847 9 1 0 5.336394 -1.179036 0.422601 10 1 0 6.436986 -0.282816 -1.602435 11 1 0 4.968078 -1.170479 -2.011081 12 1 0 4.970379 0.596391 -2.019519 13 1 0 5.443150 0.751860 1.478146 14 6 0 0.835308 -0.572106 0.289589 15 8 0 3.573048 -2.599877 0.144055 16 7 0 -0.505307 -0.623663 0.405897 17 1 0 3.288498 1.708039 -0.036321 18 8 0 0.660096 1.873838 0.180833 19 1 0 -0.941271 -1.518723 0.434755 20 6 0 -1.293196 0.515068 0.197234 21 6 0 -0.689275 1.750780 0.073219 22 6 0 -1.440269 2.894670 -0.127304 23 6 0 -2.679185 0.413905 0.114479 24 6 0 -2.813354 2.784128 -0.203905 25 1 0 -0.939394 3.839805 -0.217942 26 6 0 -3.441630 1.551250 -0.091956 27 8 0 -3.151181 -0.847112 0.235554 28 1 0 -3.407561 3.664443 -0.366774 29 1 0 -4.507786 1.488611 -0.180409 30 6 0 -4.508082 -1.108358 0.534784 31 6 0 -5.324807 -1.374866 -0.726341 32 1 0 -4.934390 -0.304258 1.123090 33 1 0 -4.498269 -1.996618 1.155187 34 7 0 -6.703801 -1.740846 -0.467764 35 1 0 -4.852264 -2.175970 -1.282208 36 1 0 -5.317396 -0.503891 -1.370876 37 1 0 -7.194997 -1.022829 0.028294 38 1 0 -6.771815 -2.584277 0.067795 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6659458 0.1274992 0.1104546 Standard basis: 6-31G(d) (6D, 7F) There are 362 symmetry adapted cartesian basis functions of A symmetry. There are 362 symmetry adapted basis functions of A symmetry. 362 basis functions, 680 primitive gaussians, 362 cartesian basis functions 80 alpha electrons 80 beta electrons nuclear repulsion energy 1788.9987296654 Hartrees. NAtoms= 38 NActive= 38 NUniq= 38 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 362 RedAO= T EigKep= 2.98D-04 NBF= 362 NBsUse= 362 1.00D-06 EigRej= -1.00D+00 NBFU= 362 Initial guess from the checkpoint file: "gau.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 0.000471 0.000141 -0.000613 Ang= 0.09 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1056.70564765 A.U. after 13 cycles NFock= 13 Conv=0.25D-08 -V/T= 2.0014 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000045440 -0.001195413 -0.000256381 2 6 0.000161986 0.000627548 0.001156697 3 8 -0.000182219 0.000231122 0.000134915 4 7 0.000354502 0.000395181 0.000633155 5 6 0.000592149 0.000530541 -0.000031399 6 6 0.001707289 -0.000193487 0.000494508 7 7 0.000009826 -0.000045891 -0.000671010 8 6 -0.003503811 -0.000870137 -0.000864143 9 1 -0.000405393 0.000732799 0.000147612 10 1 -0.000074533 -0.000151079 -0.000011076 11 1 0.000041636 -0.000234326 0.000373574 12 1 -0.000132398 -0.000148186 -0.000209264 13 1 -0.000263201 -0.000300554 -0.000454974 14 6 -0.000949998 -0.000638351 -0.001430242 15 8 0.003658824 0.001296529 0.000332339 16 7 -0.000219316 0.000146617 0.000555673 17 1 -0.000645373 0.000080833 -0.000274575 18 8 -0.000379590 -0.000740584 0.000931222 19 1 -0.000002114 -0.000398711 0.000102179 20 6 -0.000112104 0.000089209 -0.000113484 21 6 0.000383008 0.000222861 -0.000547174 22 6 -0.000165201 -0.000463163 -0.000165535 23 6 0.000621919 0.000799001 0.000607473 24 6 -0.000448829 0.000016248 0.000748758 25 1 0.000067216 0.000153979 -0.000112334 26 6 0.000730961 -0.000093518 -0.000118310 27 8 -0.001834397 0.000444268 -0.001531593 28 1 0.000029178 0.000116312 -0.000184791 29 1 -0.000069044 0.000420033 -0.000479754 30 6 0.002222818 0.000319440 0.000573565 31 6 -0.000636209 0.000740048 -0.000063196 32 1 -0.000281996 -0.001137267 0.000266103 33 1 -0.000273791 -0.000064069 0.000097083 34 7 -0.000024999 -0.000077690 -0.000106342 35 1 0.000042171 -0.000139849 0.000100815 36 1 -0.000056396 -0.000491294 0.000209921 37 1 -0.000128172 0.000053226 0.000048368 38 1 0.000120161 -0.000032225 0.000111618 ------------------------------------------------------------------- Cartesian Forces: Max 0.003658824 RMS 0.000742282 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003834641 RMS 0.000500001 Search for a local minimum. Step number 80 out of a maximum of 211 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 77 78 79 80 DE= -9.25D-05 DEPred=-8.71D-05 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 1.60D-01 DXNew= 2.1928D+00 4.7889D-01 Trust test= 1.06D+00 RLast= 1.60D-01 DXMaxT set to 1.30D+00 ITU= 1 1 1 -1 0 1 1 -1 1 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 -1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 -1 0 1 1 1 1 0 1 1 1 1 0 1 0 Eigenvalues --- 0.00114 0.00179 0.00293 0.00323 0.00402 Eigenvalues --- 0.00596 0.00853 0.01061 0.01199 0.01397 Eigenvalues --- 0.01478 0.01570 0.01674 0.01867 0.01950 Eigenvalues --- 0.02039 0.02199 0.02263 0.02318 0.02354 Eigenvalues --- 0.02403 0.02557 0.02704 0.02811 0.03521 Eigenvalues --- 0.03865 0.04067 0.05378 0.05526 0.05676 Eigenvalues --- 0.05694 0.05971 0.06798 0.07419 0.08360 Eigenvalues --- 0.08833 0.09877 0.12039 0.12689 0.14613 Eigenvalues --- 0.14959 0.15373 0.15750 0.15943 0.15989 Eigenvalues --- 0.16013 0.16034 0.16139 0.16355 0.16688 Eigenvalues --- 0.17802 0.19093 0.20852 0.21898 0.22136 Eigenvalues --- 0.22694 0.23401 0.23670 0.23952 0.24438 Eigenvalues --- 0.24867 0.25002 0.25533 0.25910 0.26086 Eigenvalues --- 0.26820 0.28740 0.29345 0.30444 0.32006 Eigenvalues --- 0.32753 0.33541 0.33663 0.33753 0.33860 Eigenvalues --- 0.33903 0.34006 0.34502 0.35368 0.36291 Eigenvalues --- 0.36406 0.37154 0.38242 0.38747 0.38943 Eigenvalues --- 0.39110 0.39371 0.39507 0.40410 0.41985 Eigenvalues --- 0.42753 0.42802 0.43246 0.43913 0.44444 Eigenvalues --- 0.46125 0.47644 0.50200 0.52285 0.53591 Eigenvalues --- 0.54660 0.54833 0.57381 0.57593 0.62534 Eigenvalues --- 0.66607 0.75259 1.27877 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 80 79 78 77 76 75 74 RFO step: Lambda=-1.88973825D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.30839 -0.12283 0.37999 -0.20545 -0.18695 RFO-DIIS coefs: -0.41001 0.23687 Iteration 1 RMS(Cart)= 0.02742001 RMS(Int)= 0.00031793 Iteration 2 RMS(Cart)= 0.00055898 RMS(Int)= 0.00027193 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00027193 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85975 0.00131 -0.00130 0.00173 0.00043 2.86018 R2 2.62983 0.00028 0.00187 -0.00106 0.00081 2.63064 R3 2.78352 0.00014 -0.00148 0.00058 -0.00089 2.78262 R4 2.03494 -0.00024 -0.00020 0.00027 0.00007 2.03501 R5 2.04731 0.00005 -0.00003 0.00003 -0.00001 2.04731 R6 2.04604 -0.00008 0.00051 -0.00045 0.00006 2.04609 R7 2.05016 0.00009 -0.00098 0.00067 -0.00031 2.04986 R8 1.79160 0.00039 -0.00006 0.00007 0.00001 1.79161 R9 2.58657 0.00027 0.00032 -0.00040 0.00002 2.58659 R10 2.43053 0.00056 -0.00171 0.00166 -0.00011 2.43042 R11 2.51248 0.00007 -0.00061 0.00041 -0.00031 2.51217 R12 2.72285 -0.00055 0.00119 -0.00059 0.00040 2.72324 R13 2.58773 0.00037 -0.00198 0.00187 -0.00039 2.58733 R14 2.58472 -0.00072 0.00127 -0.00103 0.00029 2.58501 R15 2.02309 0.00005 -0.00014 0.00012 -0.00001 2.02308 R16 2.63959 0.00078 0.00028 -0.00050 -0.00006 2.63953 R17 2.26514 0.00383 -0.00279 0.00288 0.00009 2.26522 R18 2.54478 -0.00015 -0.00109 -0.00080 -0.00164 2.54314 R19 1.88218 -0.00039 -0.00014 -0.00022 -0.00035 1.88183 R20 2.64630 -0.00026 -0.00049 -0.00029 -0.00051 2.64580 R21 2.56859 0.00054 -0.00237 0.00118 -0.00143 2.56716 R22 2.60966 0.00041 0.00083 -0.00041 0.00030 2.60996 R23 2.63076 0.00039 -0.00058 0.00063 -0.00000 2.63075 R24 2.61349 0.00034 -0.00109 0.00133 0.00015 2.61364 R25 2.60717 0.00017 0.00033 -0.00048 -0.00009 2.60708 R26 2.02859 -0.00019 0.00028 -0.00029 -0.00002 2.02858 R27 2.61677 -0.00050 0.00101 -0.00109 0.00001 2.61677 R28 2.55470 -0.00066 0.00037 -0.00049 -0.00012 2.55458 R29 2.62342 0.00014 -0.00172 0.00126 -0.00032 2.62310 R30 2.03052 -0.00005 0.00026 -0.00023 0.00003 2.03055 R31 2.02513 0.00045 -0.00064 0.00065 0.00002 2.02515 R32 2.67179 -0.00168 -0.00032 -0.00022 -0.00053 2.67125 R33 2.88361 0.00051 -0.00083 0.00086 0.00004 2.88365 R34 2.04791 0.00044 0.00004 0.00006 0.00010 2.04801 R35 2.04754 -0.00028 0.00002 -0.00016 -0.00015 2.04740 R36 2.74006 -0.00005 0.00105 -0.00090 0.00015 2.74020 R37 2.04759 0.00005 -0.00019 0.00018 -0.00001 2.04758 R38 2.04761 0.00038 -0.00094 0.00079 -0.00015 2.04746 R39 1.89246 0.00005 0.00018 -0.00013 0.00005 1.89251 R40 1.89239 0.00000 0.00010 -0.00008 0.00002 1.89241 A1 1.89066 -0.00026 0.00326 -0.00284 0.00042 1.89108 A2 1.94837 0.00067 0.00057 0.00081 0.00136 1.94973 A3 1.92351 0.00003 -0.00339 0.00244 -0.00095 1.92256 A4 1.91658 -0.00049 0.00218 -0.00203 0.00014 1.91673 A5 1.93922 0.00049 -0.00454 0.00406 -0.00048 1.93874 A6 1.84593 -0.00042 0.00179 -0.00230 -0.00051 1.84542 A7 1.91609 -0.00011 -0.00107 -0.00009 -0.00117 1.91492 A8 1.91139 0.00074 -0.00292 0.00324 0.00033 1.91171 A9 1.93220 -0.00050 0.00452 -0.00355 0.00098 1.93318 A10 1.90369 -0.00020 -0.00078 0.00063 -0.00017 1.90352 A11 1.89425 0.00009 0.00061 -0.00057 0.00003 1.89427 A12 1.90591 -0.00003 -0.00038 0.00035 -0.00001 1.90590 A13 1.91156 0.00067 -0.00181 0.00188 0.00008 1.91164 A14 2.10397 0.00016 0.00035 0.00043 0.00063 2.10461 A15 2.03614 0.00025 -0.00071 0.00028 -0.00017 2.03597 A16 2.12189 -0.00021 -0.00227 -0.00032 -0.00172 2.12017 A17 2.12416 -0.00003 0.00340 0.00002 0.00221 2.12636 A18 2.10073 0.00037 0.00022 0.00062 0.00064 2.10137 A19 2.14579 -0.00089 0.00246 -0.00330 -0.00074 2.14505 A20 2.03620 0.00052 -0.00257 0.00269 0.00021 2.03640 A21 2.09527 -0.00133 0.00444 -0.00409 0.00030 2.09557 A22 2.06227 0.00159 -0.00371 0.00418 0.00040 2.06267 A23 2.12251 -0.00026 -0.00008 -0.00036 -0.00040 2.12211 A24 2.04932 -0.00016 -0.00058 0.00037 -0.00009 2.04923 A25 2.15060 -0.00064 -0.00008 -0.00002 -0.00017 2.15042 A26 2.08327 0.00080 0.00068 -0.00035 0.00026 2.08353 A27 2.15180 -0.00035 0.00066 -0.00118 -0.00047 2.15132 A28 2.09539 -0.00001 -0.00164 0.00056 -0.00052 2.09487 A29 2.03597 0.00037 0.00102 0.00067 0.00098 2.03695 A30 2.06311 -0.00020 0.00068 0.00169 0.00179 2.06489 A31 2.11310 0.00017 0.00457 0.00053 0.00368 2.11679 A32 2.08151 0.00005 0.00298 0.00066 0.00310 2.08461 A33 2.06654 -0.00035 0.00745 -0.00116 0.00392 2.07046 A34 2.08859 -0.00037 0.00055 0.00033 0.00029 2.08888 A35 2.10588 0.00039 0.00028 -0.00091 -0.00006 2.10582 A36 2.08871 -0.00003 -0.00082 0.00058 -0.00023 2.08848 A37 2.10371 0.00028 0.00349 0.00045 0.00283 2.10654 A38 2.06653 -0.00023 -0.00328 0.00007 -0.00238 2.06414 A39 2.11257 -0.00005 -0.00003 -0.00052 -0.00032 2.11225 A40 2.07397 -0.00006 0.00028 0.00029 0.00037 2.07434 A41 2.07955 0.00003 0.00004 -0.00043 -0.00029 2.07926 A42 2.12966 0.00003 -0.00032 0.00014 -0.00007 2.12958 A43 2.09134 -0.00013 0.00101 -0.00046 0.00040 2.09174 A44 1.99331 0.00195 0.00164 0.00014 0.00184 1.99515 A45 2.19845 -0.00181 -0.00258 0.00032 -0.00220 2.19625 A46 2.11424 -0.00013 0.00051 -0.00058 -0.00005 2.11419 A47 2.08650 0.00023 -0.00109 0.00103 -0.00006 2.08643 A48 2.08235 -0.00009 0.00056 -0.00043 0.00012 2.08247 A49 2.08547 0.00041 -0.00092 0.00070 -0.00017 2.08530 A50 2.10840 -0.00048 -0.00018 -0.00035 -0.00055 2.10785 A51 2.08920 0.00007 0.00111 -0.00035 0.00073 2.08994 A52 2.12514 -0.00169 0.00760 -0.00593 0.00167 2.12681 A53 1.95091 -0.00006 -0.00053 0.00021 -0.00029 1.95062 A54 1.93406 -0.00078 0.00368 -0.00275 0.00100 1.93506 A55 1.83793 0.00033 -0.00192 0.00153 -0.00040 1.83753 A56 1.94733 0.00009 -0.00228 0.00100 -0.00125 1.94608 A57 1.91228 0.00031 0.00221 -0.00066 0.00153 1.91381 A58 1.87655 0.00014 -0.00124 0.00073 -0.00052 1.87603 A59 1.98857 0.00031 0.00028 0.00011 0.00040 1.98896 A60 1.89620 -0.00011 0.00050 -0.00046 0.00004 1.89624 A61 1.92576 -0.00038 -0.00108 0.00013 -0.00095 1.92481 A62 1.89614 -0.00002 -0.00082 0.00063 -0.00019 1.89596 A63 1.89175 0.00017 -0.00075 0.00074 -0.00002 1.89173 A64 1.86101 0.00002 0.00200 -0.00124 0.00076 1.86177 A65 1.95395 0.00016 -0.00055 0.00045 -0.00010 1.95384 A66 1.95255 -0.00021 -0.00041 -0.00002 -0.00043 1.95212 A67 1.88141 0.00009 -0.00142 0.00100 -0.00042 1.88099 D1 1.07021 0.00009 -0.00375 0.00040 -0.00336 1.06685 D2 -3.12329 0.00024 -0.00720 0.00311 -0.00408 -3.12737 D3 -1.02081 0.00037 -0.00664 0.00340 -0.00326 -1.02407 D4 -3.10063 -0.00027 0.00145 -0.00350 -0.00205 -3.10267 D5 -1.01094 -0.00012 -0.00200 -0.00078 -0.00277 -1.01371 D6 1.09154 0.00001 -0.00144 -0.00050 -0.00195 1.08959 D7 -1.05472 -0.00036 0.00185 -0.00430 -0.00244 -1.05717 D8 1.03496 -0.00021 -0.00159 -0.00158 -0.00316 1.03180 D9 3.13744 -0.00008 -0.00104 -0.00129 -0.00234 3.13510 D10 -2.83650 -0.00009 0.01979 -0.01542 0.00438 -2.83211 D11 1.31478 -0.00044 0.01574 -0.01337 0.00235 1.31713 D12 -0.72124 0.00008 0.01490 -0.01173 0.00318 -0.71806 D13 -1.47515 0.00032 -0.00050 0.00563 0.00512 -1.47003 D14 1.58279 0.00025 0.00721 0.00195 0.00917 1.59196 D15 0.62204 0.00010 0.00541 0.00123 0.00663 0.62867 D16 -2.60320 0.00003 0.01312 -0.00244 0.01068 -2.59252 D17 2.71582 0.00018 0.00219 0.00365 0.00584 2.72166 D18 -0.50943 0.00010 0.00991 -0.00003 0.00989 -0.49954 D19 0.05403 -0.00012 0.00127 -0.00274 -0.00146 0.05257 D20 -3.08477 -0.00012 -0.00050 -0.00264 -0.00311 -3.08788 D21 -0.01870 0.00011 0.00066 0.00131 0.00196 -0.01674 D22 3.13165 -0.00024 0.00936 -0.00533 0.00395 3.13560 D23 -0.01285 0.00009 0.00428 -0.00022 0.00406 -0.00878 D24 -3.12045 -0.00000 0.00076 -0.00062 0.00017 -3.12028 D25 3.08150 0.00016 0.01309 -0.00053 0.01248 3.09398 D26 -0.02611 0.00007 0.00956 -0.00092 0.00859 -0.01752 D27 -0.00326 -0.00010 -0.00350 0.00024 -0.00326 -0.00653 D28 3.12985 0.00024 -0.01191 0.00668 -0.00520 3.12465 D29 -3.09754 -0.00017 -0.01207 0.00056 -0.01160 -3.10914 D30 0.03557 0.00017 -0.02048 0.00699 -0.01353 0.02204 D31 2.96372 0.00007 0.04894 -0.00206 0.04697 3.01069 D32 -0.22750 0.00016 0.05802 -0.00238 0.05575 -0.17175 D33 3.10591 -0.00010 0.00520 -0.00493 0.00035 3.10626 D34 0.05093 -0.00011 -0.00254 -0.00134 -0.00389 0.04704 D35 -0.06759 -0.00004 0.00862 -0.00467 0.00398 -0.06361 D36 -3.12258 -0.00005 0.00089 -0.00108 -0.00025 -3.12283 D37 -3.12739 0.00026 -0.00854 0.00674 -0.00172 -3.12911 D38 0.01153 0.00025 -0.00684 0.00664 -0.00014 0.01139 D39 -0.07082 0.00013 -0.00039 0.00282 0.00243 -0.06839 D40 3.06810 0.00013 0.00130 0.00272 0.00401 3.07210 D41 -0.08561 0.00021 -0.00150 0.01142 0.00988 -0.07572 D42 -2.98485 0.00011 -0.03266 -0.00219 -0.03482 -3.01967 D43 3.06418 -0.00011 0.00664 0.00521 0.01175 3.07593 D44 0.16493 -0.00022 -0.02452 -0.00839 -0.03295 0.13198 D45 -0.17531 0.00012 0.03180 0.00573 0.03756 -0.13775 D46 2.96704 0.00012 0.03412 0.00477 0.03889 3.00594 D47 -3.07205 0.00005 0.00079 -0.00815 -0.00747 -3.07951 D48 0.07031 0.00005 0.00311 -0.00911 -0.00613 0.06418 D49 0.21918 -0.00029 -0.05058 -0.00063 -0.05136 0.16783 D50 -2.95172 -0.00016 -0.04497 -0.00084 -0.04597 -2.99769 D51 -0.02488 0.00014 0.00727 -0.00102 0.00623 -0.01865 D52 -3.13638 -0.00000 0.00159 -0.00082 0.00073 -3.13565 D53 3.11596 0.00014 0.00497 -0.00007 0.00491 3.12087 D54 0.00446 0.00001 -0.00070 0.00014 -0.00059 0.00387 D55 3.14137 -0.00009 0.00066 -0.00063 0.00009 3.14146 D56 -0.01320 -0.00002 0.00388 -0.00017 0.00379 -0.00941 D57 0.00054 -0.00010 0.00299 -0.00159 0.00142 0.00196 D58 3.12915 -0.00003 0.00621 -0.00113 0.00513 3.13428 D59 -3.11326 -0.00014 -0.00661 0.00035 -0.00617 -3.11943 D60 0.02771 -0.00015 -0.00499 0.00011 -0.00481 0.02289 D61 -0.00113 -0.00000 -0.00088 0.00015 -0.00072 -0.00185 D62 3.13984 -0.00001 0.00074 -0.00008 0.00064 3.14048 D63 -0.00726 0.00009 0.00017 0.00103 0.00121 -0.00605 D64 -3.13369 -0.00013 0.00193 -0.00103 0.00089 -3.13280 D65 3.13497 0.00010 -0.00150 0.00127 -0.00019 3.13479 D66 0.00855 -0.00012 0.00026 -0.00078 -0.00051 0.00804 D67 -0.00871 0.00018 -0.00367 0.00273 -0.00094 -0.00965 D68 3.11716 0.00025 -0.00304 0.00295 -0.00010 3.11706 D69 -3.13568 0.00007 -0.00741 0.00222 -0.00514 -3.14082 D70 -0.00981 0.00014 -0.00678 0.00244 -0.00430 -0.01411 D71 2.84003 0.00019 0.01808 0.00321 0.02130 2.86133 D72 -0.31547 0.00028 0.02162 0.00369 0.02529 -0.29018 D73 0.01221 -0.00018 0.00210 -0.00247 -0.00039 0.01182 D74 -3.11383 -0.00024 0.00148 -0.00269 -0.00121 -3.11504 D75 3.13867 0.00004 0.00034 -0.00041 -0.00007 3.13860 D76 0.01263 -0.00002 -0.00028 -0.00063 -0.00089 0.01173 D77 1.67288 -0.00072 -0.01962 -0.00111 -0.02075 1.65213 D78 -0.51111 -0.00021 -0.01914 -0.00051 -0.01965 -0.53076 D79 -2.53517 -0.00018 -0.01845 -0.00087 -0.01931 -2.55447 D80 3.07007 0.00049 0.00352 -0.00058 0.00295 3.07302 D81 0.95376 0.00040 0.00401 -0.00113 0.00290 0.95666 D82 -1.08060 0.00065 0.00191 0.00056 0.00249 -1.07811 D83 -1.03650 -0.00050 0.00640 -0.00328 0.00310 -1.03340 D84 3.13038 -0.00060 0.00688 -0.00382 0.00304 3.13343 D85 1.09602 -0.00035 0.00479 -0.00213 0.00264 1.09865 D86 1.03957 -0.00007 0.00485 -0.00218 0.00267 1.04224 D87 -1.07673 -0.00016 0.00533 -0.00272 0.00261 -1.07412 D88 -3.11110 0.00009 0.00323 -0.00103 0.00221 -3.10889 D89 1.04734 -0.00002 -0.00132 0.00184 0.00053 1.04787 D90 -1.06670 -0.00010 0.00121 0.00024 0.00146 -1.06524 D91 -3.11951 0.00003 -0.00107 0.00178 0.00071 -3.11880 D92 1.04964 -0.00005 0.00146 0.00018 0.00164 1.05127 D93 -1.10378 0.00014 0.00045 0.00104 0.00150 -1.10228 D94 3.06536 0.00005 0.00299 -0.00056 0.00243 3.06779 Item Value Threshold Converged? Maximum Force 0.003835 0.000450 NO RMS Force 0.000500 0.000300 NO Maximum Displacement 0.133605 0.001800 NO RMS Displacement 0.027357 0.001200 NO Predicted change in Energy=-7.292263D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 6.971507 -5.628079 2.758215 2 6 0 6.946767 -5.629067 4.271556 3 8 0 6.606280 -6.895493 2.313087 4 7 0 5.691262 -2.413293 1.434423 5 6 0 3.890135 -3.995071 1.567791 6 6 0 4.730177 -4.913725 2.034331 7 7 0 6.055883 -4.619471 2.199106 8 6 0 6.559662 -3.342750 1.939899 9 1 0 7.952434 -5.360664 2.403330 10 1 0 7.658747 -6.353563 4.648279 11 1 0 7.214497 -4.646259 4.638638 12 1 0 5.960668 -5.891017 4.639856 13 1 0 6.872923 -7.003138 1.409667 14 6 0 4.449202 -2.701553 1.266185 15 8 0 7.713396 -3.108788 2.165849 16 7 0 3.603832 -1.776881 0.774830 17 1 0 4.426213 -5.912184 2.272668 18 8 0 2.570475 -4.281804 1.342241 19 1 0 3.951755 -0.858203 0.611624 20 6 0 2.224713 -2.011002 0.715769 21 6 0 1.730632 -3.265904 1.013480 22 6 0 0.374109 -3.529689 0.957180 23 6 0 1.346480 -0.991997 0.357472 24 6 0 -0.487360 -2.513481 0.598697 25 1 0 0.023299 -4.516268 1.193715 26 6 0 -0.014446 -1.242089 0.304251 27 8 0 1.944286 0.192342 0.097855 28 1 0 -1.544133 -2.703934 0.559295 29 1 0 -0.705630 -0.462916 0.052036 30 6 0 1.275925 1.230400 -0.590548 31 6 0 0.627193 2.221254 0.371697 32 1 0 0.554450 0.826869 -1.291382 33 1 0 2.044268 1.731855 -1.166766 34 7 0 0.004375 3.355625 -0.282485 35 1 0 1.384747 2.588181 1.053986 36 1 0 -0.120683 1.722596 0.976619 37 1 0 -0.721515 3.072657 -0.911737 38 1 0 0.667478 3.895502 -0.803709 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513543 0.000000 3 O 1.392074 2.356983 0.000000 4 N 3.704903 4.468425 4.658264 0.000000 5 C 3.684926 4.395826 4.042939 2.400805 0.000000 6 C 2.461274 3.229576 2.743150 2.745129 1.329381 7 N 1.472501 2.471438 2.344398 2.363242 2.340705 8 C 2.462110 3.288422 3.572593 1.368765 2.773150 9 H 1.076881 2.138615 2.043521 3.839099 4.366376 10 H 2.137982 1.083388 2.618109 5.452119 5.408727 11 H 2.135183 1.082746 3.291986 4.192062 4.572257 12 H 2.152093 1.084737 2.615271 4.737294 4.161647 13 H 1.928494 3.175521 0.948079 4.739580 4.239162 14 C 4.141586 4.882666 4.830954 1.286123 1.441079 15 O 2.692234 3.372467 3.947977 2.260028 3.969949 16 N 5.486964 6.183983 6.130344 2.279791 2.372998 17 H 2.606720 3.229381 2.391907 3.813822 2.111765 18 O 4.815239 5.435802 4.905266 3.638563 1.369158 19 H 6.039741 6.717615 6.811046 2.474103 3.279938 20 C 6.307685 6.930499 6.753355 3.563041 2.726922 21 C 6.007556 6.588449 6.215692 4.073171 2.345719 22 C 7.153504 7.654562 7.211592 5.454009 3.598870 23 C 7.674487 8.257463 8.145010 4.696492 4.117464 24 C 8.366536 8.857936 8.512396 6.235691 4.721940 25 H 7.208424 7.658057 7.088677 6.050310 3.919694 26 C 8.605950 9.134745 8.934786 5.933305 4.941780 27 O 8.138044 8.736899 8.768057 4.755583 4.845767 28 H 9.268333 9.717648 9.331355 7.293919 5.675859 29 H 9.640578 10.151485 9.997721 6.828996 5.991218 30 C 9.523267 10.141539 10.142678 6.072249 6.228810 31 C 10.371009 10.806178 11.074004 6.946453 7.121807 32 H 9.962139 10.653033 10.452354 6.656989 6.523249 33 H 9.687713 10.382342 10.361103 6.103196 6.609290 34 N 11.768336 12.233593 12.466257 8.280632 8.517945 35 H 10.080833 10.431298 10.899073 6.611016 7.062589 36 H 10.368494 10.716922 11.014065 7.147997 7.009127 37 H 12.180063 12.703901 12.785151 8.759214 8.795917 38 H 11.963556 12.486201 12.705485 8.369500 8.847071 6 7 8 9 10 6 C 0.000000 7 N 1.367930 0.000000 8 C 2.413275 1.396782 0.000000 9 H 3.273967 2.046456 2.495307 0.000000 10 H 4.181193 3.402160 4.196225 2.472225 0.000000 11 H 3.609127 2.700819 3.067758 2.459985 1.764182 12 H 3.042691 2.753753 3.760615 3.041456 1.759969 13 H 3.057322 2.640575 3.711835 2.202370 3.395302 14 C 2.358537 2.670239 2.306311 4.542753 5.922577 15 O 3.489225 2.242905 1.198705 2.276946 4.085831 16 N 3.562974 4.015151 3.542071 5.865650 7.238229 17 H 1.070569 2.081427 3.356237 3.571482 4.035792 18 O 2.354279 3.605039 4.141574 5.590647 6.411910 19 H 4.367756 4.592885 3.839072 6.283932 7.761144 20 C 4.054844 4.866443 4.697216 6.846524 7.990694 21 C 3.571375 4.684618 4.917691 6.710478 7.608412 22 C 4.695864 5.917141 6.265920 7.929365 8.640857 23 C 5.444374 6.223236 5.933581 8.179818 9.327493 24 C 5.919874 7.057658 7.221290 9.088084 9.874432 25 H 4.797844 6.116660 6.682663 8.065194 8.579611 26 C 6.243839 7.200422 7.092744 9.210861 10.191939 27 O 6.130501 6.668885 6.098500 8.499937 9.808684 28 H 6.813654 8.007403 8.245341 10.032122 10.711329 29 H 7.299808 8.222221 8.040021 10.221477 11.215524 30 C 7.521444 8.053022 7.432009 9.847904 11.211700 31 C 8.396830 8.922199 8.283212 10.736488 11.885260 32 H 7.839100 8.491872 7.993089 10.327954 11.717901 33 H 7.850150 8.231737 7.469389 9.897264 11.432896 34 N 9.802193 10.314127 9.632187 12.097890 13.310529 35 H 8.272337 8.664932 7.920892 10.399008 11.499426 36 H 8.287964 8.936792 8.438759 10.834357 11.799362 37 H 10.108539 10.713511 10.114585 12.543842 13.783911 38 H 10.107545 10.514589 9.728182 12.207879 13.551581 11 12 13 14 15 11 H 0.000000 12 H 1.766780 0.000000 13 H 4.012208 3.535979 0.000000 14 C 4.775163 4.882507 4.939499 0.000000 15 O 2.954219 4.115042 4.055142 3.410308 0.000000 16 N 6.016581 6.117125 6.197075 1.345770 4.538439 17 H 3.869743 2.821096 2.814488 3.364771 4.321575 18 O 5.706664 4.995723 5.091294 2.456133 5.338908 19 H 6.419634 6.752156 6.850571 2.018377 4.650880 20 C 6.872513 6.664109 6.856295 2.393359 5.782172 21 C 6.717136 6.159142 6.369226 2.788005 6.094760 22 C 7.847979 7.095605 7.382694 4.169853 7.450045 23 C 8.131152 7.976838 8.233013 3.657215 6.949004 24 C 8.954801 8.325610 8.659588 4.985033 8.370350 25 H 7.974818 7.001298 7.290303 4.784042 7.878048 26 C 9.090264 8.724219 9.046960 4.793694 8.165149 27 O 8.473836 8.588851 8.819708 4.001777 6.961083 28 H 9.855317 9.117594 9.489633 6.034879 9.404614 29 H 10.063086 9.744327 10.102086 5.749604 9.074626 30 C 9.856275 10.000927 10.154723 5.383066 8.238162 31 C 10.428907 10.605286 11.188206 6.296181 9.046690 32 H 10.463102 10.465982 10.417667 5.844656 8.870871 33 H 10.055562 10.351968 10.307960 5.599827 8.165608 34 N 11.842021 12.050198 12.543696 7.671002 10.354322 35 H 9.958556 10.280774 11.056219 6.116959 8.587402 36 H 10.381597 10.410055 11.190911 6.367165 9.280589 37 H 12.384209 12.482757 12.829110 8.051159 10.900896 38 H 12.060029 12.386534 12.735264 7.880802 10.369345 16 17 18 19 20 16 N 0.000000 17 H 4.474434 0.000000 18 O 2.768469 2.639621 0.000000 19 H 0.995820 5.341058 3.763347 0.000000 20 C 1.400096 4.742337 2.380874 2.079054 0.000000 21 C 2.404791 3.981771 1.358481 3.300288 1.381133 22 C 3.679225 4.881223 2.353289 4.478371 2.406123 23 C 2.426081 6.112362 3.645650 2.621060 1.392135 24 C 4.160703 6.204560 3.609733 4.737706 2.760712 25 H 4.527684 4.743245 2.562252 5.399356 3.369127 26 C 3.687734 6.738242 4.122997 3.996573 2.402999 27 O 2.662748 6.939380 4.685999 2.323259 2.305467 28 H 5.235210 6.990962 4.475788 5.797780 3.835211 29 H 4.562937 7.807787 5.194362 4.707508 3.379944 30 C 4.040687 8.314976 5.982970 3.601048 3.621236 31 C 5.000798 9.176005 6.856243 4.537988 4.536788 32 H 4.510818 8.550312 6.090884 4.242945 3.856416 33 H 4.302705 8.714052 6.537285 3.675538 4.193504 34 N 6.357407 10.581764 8.219180 5.842738 5.892970 35 H 4.904694 9.109989 6.977516 4.320043 4.687474 36 H 5.114594 8.980193 6.590055 4.835132 4.416863 37 H 6.713506 10.833601 8.366941 6.293786 6.096936 38 H 6.579505 10.944537 8.665727 5.948727 6.294488 21 22 23 24 25 21 C 0.000000 22 C 1.383079 0.000000 23 C 2.397619 2.782991 0.000000 24 C 2.378587 1.379608 2.395010 0.000000 25 H 2.123884 1.073477 3.856241 2.150808 0.000000 26 C 2.764802 2.410479 1.384737 1.388086 3.393055 27 O 3.583780 4.130062 1.351825 3.672223 5.202125 28 H 3.353533 2.125991 3.365577 1.074521 2.478686 29 H 3.836208 3.374941 2.141115 2.133377 4.273691 30 C 4.795458 5.085980 2.417182 4.305824 6.146288 31 C 5.633682 5.786207 3.292804 4.869443 6.814294 32 H 4.842168 4.905931 2.579594 3.976896 5.916667 33 H 5.461633 5.914764 3.198371 5.248702 6.978197 34 N 6.964491 7.005785 4.594846 5.955223 8.009134 35 H 5.864434 6.201540 3.647501 5.453350 7.235071 36 H 5.321077 5.275575 3.147209 4.268679 6.244300 37 H 7.063770 6.948685 4.733805 5.791475 7.910718 38 H 7.464463 7.636770 5.069224 6.661490 8.669633 26 27 28 29 30 26 C 0.000000 27 O 2.436559 0.000000 28 H 2.131193 4.557457 0.000000 29 H 1.071662 2.730113 2.445928 0.000000 30 C 2.928980 1.413567 4.975324 2.684547 0.000000 31 C 3.522924 2.434381 5.385845 3.013863 1.525962 32 H 2.674000 2.065006 4.505067 2.248582 1.083758 33 H 3.904681 1.994834 5.960884 3.723498 1.083437 34 N 4.635039 3.730185 6.310683 3.898367 2.495661 35 H 4.146180 2.639567 6.068734 3.831810 2.135393 36 H 3.041828 2.716248 4.668462 2.444070 2.156104 37 H 4.538239 4.052406 6.017445 3.664613 2.736209 38 H 5.299758 4.019509 7.092359 4.649035 2.741972 31 32 33 34 35 31 C 0.000000 32 H 2.171505 0.000000 33 H 2.148134 1.747594 0.000000 34 N 1.450053 2.777600 2.753133 0.000000 35 H 1.083533 3.048338 2.469818 2.068951 0.000000 36 H 1.083471 2.530210 3.046506 2.065858 1.738259 37 H 2.047218 2.610705 3.084209 1.001471 2.921494 38 H 2.046047 3.109197 2.590121 1.001422 2.382141 36 37 38 36 H 0.000000 37 H 2.397823 0.000000 38 H 2.917583 1.618037 0.000000 Stoichiometry C14H16N4O4 Framework group C1[X(C14H16N4O4)] Deg. of freedom 108 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.958717 -0.289301 -0.038212 2 6 0 5.388414 -0.266556 -1.489300 3 8 0 5.436620 0.863578 0.578511 4 7 0 1.532075 -1.660052 0.286550 5 6 0 1.421844 0.732468 0.120535 6 6 0 2.747649 0.789008 0.041160 7 7 0 3.493793 -0.356239 0.095116 8 6 0 2.895818 -1.615818 0.178086 9 1 0 5.336808 -1.173256 0.446909 10 1 0 6.470052 -0.256940 -1.550093 11 1 0 5.013812 -1.149530 -1.991664 12 1 0 5.007087 0.617236 -1.989457 13 1 0 5.423498 0.748341 1.519469 14 6 0 0.837418 -0.578219 0.251888 15 8 0 3.584425 -2.596619 0.150810 16 7 0 -0.503362 -0.635319 0.352611 17 1 0 3.286650 1.710495 -0.039210 18 8 0 0.656808 1.867941 0.124322 19 1 0 -0.936631 -1.531283 0.387033 20 6 0 -1.295092 0.505523 0.173968 21 6 0 -0.693954 1.742935 0.051612 22 6 0 -1.449559 2.888771 -0.118770 23 6 0 -2.682608 0.405390 0.120916 24 6 0 -2.823907 2.778756 -0.167600 25 1 0 -0.950786 3.834992 -0.209577 26 6 0 -3.449530 1.544670 -0.056197 27 8 0 -3.154738 -0.855401 0.243099 28 1 0 -3.421393 3.660777 -0.307758 29 1 0 -4.517361 1.482070 -0.121603 30 6 0 -4.510457 -1.118448 0.544768 31 6 0 -5.334824 -1.357055 -0.716996 32 1 0 -4.932165 -0.324977 1.150654 33 1 0 -4.499352 -2.018127 1.148333 34 7 0 -6.714715 -1.720293 -0.458902 35 1 0 -4.869463 -2.150229 -1.290020 36 1 0 -5.325524 -0.473745 -1.344361 37 1 0 -7.199746 -1.008704 0.052302 38 1 0 -6.784514 -2.572522 0.062328 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6711172 0.1271394 0.1101986 Standard basis: 6-31G(d) (6D, 7F) There are 362 symmetry adapted cartesian basis functions of A symmetry. There are 362 symmetry adapted basis functions of A symmetry. 362 basis functions, 680 primitive gaussians, 362 cartesian basis functions 80 alpha electrons 80 beta electrons nuclear repulsion energy 1788.6801402046 Hartrees. NAtoms= 38 NActive= 38 NUniq= 38 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 362 RedAO= T EigKep= 2.98D-04 NBF= 362 NBsUse= 362 1.00D-06 EigRej= -1.00D+00 NBFU= 362 Initial guess from the checkpoint file: "gau.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999999 -0.001589 0.000183 -0.000349 Ang= -0.19 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1056.70572721 A.U. after 12 cycles NFock= 12 Conv=0.82D-08 -V/T= 2.0014 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000274168 -0.001439756 -0.000465699 2 6 0.000226099 0.000525451 0.000953337 3 8 -0.000212442 0.000374780 0.000370150 4 7 0.000639772 0.000363677 0.000665868 5 6 0.000678491 0.000620784 0.000076260 6 6 0.001794586 -0.000287010 0.000719669 7 7 0.000004647 0.000103304 -0.000848274 8 6 -0.003486657 -0.000778371 -0.000801119 9 1 -0.000470515 0.000698694 0.000183569 10 1 -0.000090924 -0.000137304 0.000049129 11 1 0.000004769 -0.000201463 0.000326793 12 1 -0.000243666 -0.000167805 -0.000188959 13 1 -0.000315681 -0.000218622 -0.000429252 14 6 -0.001106294 -0.000806642 -0.001471156 15 8 0.003566901 0.001335279 0.000378357 16 7 -0.000315187 0.000305343 0.000541825 17 1 -0.000608949 0.000044792 -0.000252039 18 8 -0.000289769 -0.000958905 0.000719840 19 1 -0.000016626 -0.000277187 -0.000030098 20 6 0.000035084 0.000070870 -0.000053608 21 6 0.000144067 0.000487083 -0.000459555 22 6 -0.000282319 -0.000390090 -0.000149936 23 6 0.000048420 0.001137483 0.000020609 24 6 -0.000526073 -0.000064037 0.000829282 25 1 0.000078812 0.000148703 -0.000119333 26 6 0.000742570 -0.000159953 -0.000048070 27 8 -0.001094390 0.000130316 -0.001265259 28 1 0.000040723 0.000103759 -0.000196693 29 1 -0.000092916 0.000227404 -0.000476532 30 6 0.001913112 0.000278173 0.000677801 31 6 -0.000596638 0.000881346 -0.000168283 32 1 -0.000197651 -0.001288231 0.000233127 33 1 -0.000231690 -0.000045666 0.000202362 34 7 0.000024415 -0.000122818 -0.000170473 35 1 0.000011985 -0.000164324 0.000149657 36 1 -0.000030143 -0.000382511 0.000298465 37 1 -0.000138312 0.000042845 0.000071219 38 1 0.000118220 0.000010610 0.000127019 ------------------------------------------------------------------- Cartesian Forces: Max 0.003566901 RMS 0.000729509 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003765021 RMS 0.000473193 Search for a local minimum. Step number 81 out of a maximum of 211 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 79 80 81 DE= -7.96D-05 DEPred=-7.29D-05 R= 1.09D+00 TightC=F SS= 1.41D+00 RLast= 1.40D-01 DXNew= 2.1928D+00 4.1892D-01 Trust test= 1.09D+00 RLast= 1.40D-01 DXMaxT set to 1.30D+00 ITU= 1 1 1 1 -1 0 1 1 -1 1 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 -1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 -1 0 1 1 1 1 0 1 1 1 1 0 1 ITU= 0 Eigenvalues --- 0.00080 0.00177 0.00293 0.00322 0.00401 Eigenvalues --- 0.00619 0.00853 0.01042 0.01202 0.01339 Eigenvalues --- 0.01492 0.01559 0.01652 0.01850 0.01953 Eigenvalues --- 0.02050 0.02199 0.02246 0.02318 0.02353 Eigenvalues --- 0.02411 0.02531 0.02697 0.02811 0.03520 Eigenvalues --- 0.03875 0.04067 0.05396 0.05522 0.05668 Eigenvalues --- 0.05719 0.05978 0.06765 0.07507 0.08311 Eigenvalues --- 0.08837 0.09800 0.12023 0.12720 0.14642 Eigenvalues --- 0.15167 0.15491 0.15756 0.15949 0.15995 Eigenvalues --- 0.16018 0.16053 0.16150 0.16316 0.16782 Eigenvalues --- 0.17771 0.19081 0.20864 0.21946 0.22105 Eigenvalues --- 0.22815 0.23528 0.23743 0.24135 0.24467 Eigenvalues --- 0.25003 0.25047 0.25566 0.26073 0.26192 Eigenvalues --- 0.27240 0.28689 0.29349 0.31769 0.31964 Eigenvalues --- 0.32689 0.33548 0.33667 0.33756 0.33889 Eigenvalues --- 0.33939 0.33994 0.34554 0.35438 0.36295 Eigenvalues --- 0.36525 0.37272 0.38322 0.38746 0.38950 Eigenvalues --- 0.39119 0.39405 0.39723 0.40568 0.41948 Eigenvalues --- 0.42763 0.42799 0.43303 0.43903 0.44554 Eigenvalues --- 0.46121 0.47712 0.50399 0.51997 0.53620 Eigenvalues --- 0.54680 0.54934 0.57388 0.57616 0.62043 Eigenvalues --- 0.66761 0.75182 1.24866 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 81 80 79 78 77 76 75 74 RFO step: Lambda=-1.99049553D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.10276 0.78171 -0.75460 0.03448 -0.11968 RFO-DIIS coefs: -0.03301 -0.24919 0.23753 Iteration 1 RMS(Cart)= 0.03418555 RMS(Int)= 0.00050789 Iteration 2 RMS(Cart)= 0.00089124 RMS(Int)= 0.00043223 Iteration 3 RMS(Cart)= 0.00000023 RMS(Int)= 0.00043223 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86018 0.00114 -0.00058 0.00143 0.00085 2.86103 R2 2.63064 0.00002 0.00216 -0.00133 0.00084 2.63147 R3 2.78262 0.00018 -0.00163 0.00068 -0.00095 2.78167 R4 2.03501 -0.00032 0.00013 -0.00010 0.00002 2.03504 R5 2.04731 0.00005 -0.00014 0.00010 -0.00004 2.04727 R6 2.04609 -0.00007 0.00034 -0.00030 0.00004 2.04613 R7 2.04986 0.00020 -0.00091 0.00062 -0.00029 2.04957 R8 1.79161 0.00035 -0.00021 0.00022 0.00001 1.79162 R9 2.58659 0.00019 0.00043 -0.00054 0.00006 2.58665 R10 2.43042 0.00079 -0.00136 0.00149 0.00004 2.43046 R11 2.51217 0.00019 -0.00056 0.00033 -0.00040 2.51177 R12 2.72324 -0.00053 0.00122 -0.00062 0.00030 2.72354 R13 2.58733 0.00059 -0.00171 0.00175 -0.00037 2.58696 R14 2.58501 -0.00077 0.00077 -0.00062 0.00024 2.58525 R15 2.02308 0.00008 -0.00012 0.00012 0.00000 2.02309 R16 2.63953 0.00080 -0.00018 -0.00013 -0.00005 2.63948 R17 2.26522 0.00377 -0.00141 0.00204 0.00063 2.26585 R18 2.54314 -0.00001 -0.00157 -0.00080 -0.00199 2.54115 R19 1.88183 -0.00026 -0.00023 -0.00020 -0.00043 1.88139 R20 2.64580 -0.00030 -0.00030 -0.00077 -0.00067 2.64513 R21 2.56716 0.00084 -0.00246 0.00124 -0.00158 2.56557 R22 2.60996 0.00030 0.00078 -0.00022 0.00037 2.61034 R23 2.63075 0.00022 -0.00050 0.00049 -0.00010 2.63065 R24 2.61364 0.00041 -0.00069 0.00100 0.00017 2.61381 R25 2.60708 0.00014 0.00033 -0.00041 0.00002 2.60710 R26 2.02858 -0.00019 0.00017 -0.00022 -0.00005 2.02853 R27 2.61677 -0.00034 0.00062 -0.00073 0.00003 2.61680 R28 2.55458 -0.00071 -0.00043 0.00026 -0.00017 2.55440 R29 2.62310 0.00025 -0.00153 0.00104 -0.00027 2.62283 R30 2.03055 -0.00005 0.00022 -0.00020 0.00002 2.03057 R31 2.02515 0.00034 -0.00014 0.00020 0.00006 2.02521 R32 2.67125 -0.00169 -0.00042 -0.00037 -0.00080 2.67046 R33 2.88365 0.00063 -0.00074 0.00110 0.00036 2.88401 R34 2.04801 0.00046 0.00002 0.00016 0.00017 2.04818 R35 2.04740 -0.00029 0.00005 -0.00034 -0.00029 2.04711 R36 2.74020 -0.00007 0.00082 -0.00078 0.00004 2.74025 R37 2.04758 0.00005 -0.00020 0.00020 0.00000 2.04758 R38 2.04746 0.00036 -0.00063 0.00052 -0.00011 2.04735 R39 1.89251 0.00004 0.00009 -0.00007 0.00002 1.89252 R40 1.89241 0.00002 -0.00001 -0.00001 -0.00001 1.89240 A1 1.89108 -0.00033 0.00316 -0.00302 0.00013 1.89121 A2 1.94973 0.00051 0.00134 0.00033 0.00165 1.95138 A3 1.92256 0.00011 -0.00336 0.00256 -0.00080 1.92176 A4 1.91673 -0.00043 0.00198 -0.00196 0.00001 1.91673 A5 1.93874 0.00053 -0.00286 0.00303 0.00017 1.93891 A6 1.84542 -0.00036 -0.00039 -0.00078 -0.00116 1.84426 A7 1.91492 0.00001 -0.00225 0.00080 -0.00147 1.91345 A8 1.91171 0.00066 -0.00155 0.00253 0.00099 1.91270 A9 1.93318 -0.00053 0.00387 -0.00317 0.00070 1.93388 A10 1.90352 -0.00019 -0.00046 0.00031 -0.00017 1.90335 A11 1.89427 0.00006 0.00073 -0.00077 -0.00004 1.89423 A12 1.90590 -0.00001 -0.00036 0.00031 -0.00002 1.90588 A13 1.91164 0.00058 -0.00083 0.00114 0.00032 1.91196 A14 2.10461 0.00017 0.00043 0.00055 0.00077 2.10537 A15 2.03597 0.00020 -0.00055 0.00010 -0.00007 2.03591 A16 2.12017 -0.00015 -0.00295 0.00001 -0.00160 2.11857 A17 2.12636 -0.00005 0.00403 -0.00014 0.00199 2.12836 A18 2.10137 0.00037 0.00042 0.00069 0.00079 2.10216 A19 2.14505 -0.00084 0.00108 -0.00260 -0.00138 2.14367 A20 2.03640 0.00047 -0.00131 0.00186 0.00069 2.03709 A21 2.09557 -0.00162 0.00446 -0.00484 -0.00044 2.09513 A22 2.06267 0.00178 -0.00374 0.00498 0.00116 2.06383 A23 2.12211 -0.00017 -0.00023 -0.00049 -0.00060 2.12151 A24 2.04923 -0.00020 -0.00043 0.00016 -0.00006 2.04916 A25 2.15042 -0.00067 0.00058 -0.00081 -0.00034 2.15008 A26 2.08353 0.00087 -0.00013 0.00065 0.00041 2.08394 A27 2.15132 -0.00036 0.00012 -0.00096 -0.00073 2.15059 A28 2.09487 -0.00001 -0.00151 0.00039 -0.00020 2.09467 A29 2.03695 0.00037 0.00142 0.00059 0.00092 2.03787 A30 2.06489 -0.00010 0.00120 0.00162 0.00183 2.06672 A31 2.11679 0.00012 0.00552 0.00048 0.00363 2.12041 A32 2.08461 -0.00000 0.00387 0.00027 0.00320 2.08780 A33 2.07046 -0.00038 0.00822 -0.00129 0.00321 2.07367 A34 2.08888 -0.00017 0.00084 0.00015 0.00001 2.08889 A35 2.10582 0.00009 0.00013 -0.00099 0.00007 2.10589 A36 2.08848 0.00008 -0.00097 0.00085 -0.00008 2.08840 A37 2.10654 0.00015 0.00428 0.00031 0.00283 2.10936 A38 2.06414 -0.00008 -0.00405 0.00040 -0.00234 2.06181 A39 2.11225 -0.00006 -0.00001 -0.00072 -0.00036 2.11189 A40 2.07434 -0.00007 0.00027 0.00040 0.00035 2.07470 A41 2.07926 0.00002 0.00006 -0.00054 -0.00032 2.07894 A42 2.12958 0.00005 -0.00033 0.00013 -0.00004 2.12954 A43 2.09174 -0.00018 0.00117 -0.00069 0.00025 2.09199 A44 1.99515 0.00096 0.00306 -0.00115 0.00203 1.99718 A45 2.19625 -0.00078 -0.00420 0.00184 -0.00224 2.19401 A46 2.11419 -0.00014 0.00035 -0.00051 -0.00013 2.11407 A47 2.08643 0.00022 -0.00081 0.00083 0.00001 2.08644 A48 2.08247 -0.00008 0.00044 -0.00029 0.00014 2.08260 A49 2.08530 0.00037 -0.00080 0.00069 -0.00002 2.08528 A50 2.10785 -0.00031 -0.00098 0.00030 -0.00072 2.10713 A51 2.08994 -0.00006 0.00179 -0.00098 0.00076 2.09070 A52 2.12681 -0.00171 0.00638 -0.00508 0.00130 2.12811 A53 1.95062 0.00031 -0.00154 0.00170 0.00021 1.95083 A54 1.93506 -0.00103 0.00381 -0.00369 0.00023 1.93529 A55 1.83753 0.00020 -0.00139 0.00088 -0.00054 1.83699 A56 1.94608 0.00025 -0.00309 0.00179 -0.00123 1.94485 A57 1.91381 0.00007 0.00373 -0.00195 0.00175 1.91556 A58 1.87603 0.00020 -0.00153 0.00118 -0.00035 1.87568 A59 1.98896 0.00021 0.00091 -0.00031 0.00060 1.98956 A60 1.89624 -0.00009 0.00027 -0.00034 -0.00006 1.89618 A61 1.92481 -0.00025 -0.00187 0.00085 -0.00102 1.92379 A62 1.89596 0.00001 -0.00088 0.00076 -0.00011 1.89584 A63 1.89173 0.00015 -0.00039 0.00039 -0.00001 1.89171 A64 1.86177 -0.00005 0.00206 -0.00143 0.00063 1.86240 A65 1.95384 0.00014 -0.00048 0.00054 0.00006 1.95390 A66 1.95212 -0.00016 -0.00079 0.00027 -0.00052 1.95160 A67 1.88099 0.00010 -0.00145 0.00114 -0.00032 1.88067 D1 1.06685 0.00015 -0.00484 0.00081 -0.00404 1.06281 D2 -3.12737 0.00032 -0.00778 0.00324 -0.00454 -3.13190 D3 -1.02407 0.00040 -0.00672 0.00325 -0.00348 -1.02755 D4 -3.10267 -0.00030 0.00053 -0.00343 -0.00290 -3.10557 D5 -1.01371 -0.00012 -0.00240 -0.00101 -0.00340 -1.01711 D6 1.08959 -0.00004 -0.00135 -0.00099 -0.00235 1.08725 D7 -1.05717 -0.00036 -0.00127 -0.00257 -0.00383 -1.06100 D8 1.03180 -0.00018 -0.00420 -0.00014 -0.00434 1.02746 D9 3.13510 -0.00011 -0.00315 -0.00013 -0.00328 3.13182 D10 -2.83211 -0.00022 0.01750 -0.01646 0.00105 -2.83106 D11 1.31713 -0.00036 0.01267 -0.01373 -0.00107 1.31606 D12 -0.71806 0.00003 0.01363 -0.01338 0.00025 -0.71781 D13 -1.47003 0.00038 0.00049 0.00805 0.00854 -1.46149 D14 1.59196 0.00026 0.00717 0.00305 0.01023 1.60219 D15 0.62867 -0.00000 0.00664 0.00315 0.00978 0.63845 D16 -2.59252 -0.00012 0.01332 -0.00185 0.01147 -2.58106 D17 2.72166 0.00019 0.00407 0.00525 0.00931 2.73097 D18 -0.49954 0.00007 0.01074 0.00025 0.01100 -0.48854 D19 0.05257 -0.00010 -0.00048 -0.00110 -0.00156 0.05101 D20 -3.08788 -0.00004 -0.00334 -0.00027 -0.00357 -3.09145 D21 -0.01674 0.00013 0.00321 -0.00035 0.00285 -0.01389 D22 3.13560 -0.00026 0.00751 -0.00339 0.00404 3.13964 D23 -0.00878 0.00007 0.00706 -0.00253 0.00455 -0.00424 D24 -3.12028 0.00002 0.00059 -0.00060 0.00005 -3.12024 D25 3.09398 0.00013 0.01912 -0.00352 0.01551 3.10948 D26 -0.01752 0.00008 0.01265 -0.00159 0.01100 -0.00652 D27 -0.00653 -0.00012 -0.00655 0.00221 -0.00435 -0.01088 D28 3.12465 0.00025 -0.01072 0.00516 -0.00551 3.11914 D29 -3.10914 -0.00018 -0.01837 0.00320 -0.01529 -3.12443 D30 0.02204 0.00020 -0.02253 0.00615 -0.01645 0.00559 D31 3.01069 0.00000 0.06306 -0.00328 0.05984 3.07053 D32 -0.17175 0.00006 0.07556 -0.00431 0.07133 -0.10042 D33 3.10626 -0.00009 0.00185 -0.00376 -0.00181 3.10445 D34 0.04704 -0.00006 -0.00480 0.00117 -0.00364 0.04340 D35 -0.06361 -0.00006 0.00798 -0.00564 0.00239 -0.06122 D36 -3.12283 -0.00003 0.00134 -0.00071 0.00056 -3.12227 D37 -3.12911 0.00026 -0.00591 0.00604 0.00023 -3.12888 D38 0.01139 0.00020 -0.00316 0.00525 0.00216 0.01355 D39 -0.06839 0.00007 0.00119 0.00076 0.00195 -0.06644 D40 3.07210 0.00001 0.00394 -0.00004 0.00388 3.07598 D41 -0.07572 0.00025 0.00414 0.01058 0.01464 -0.06108 D42 -3.01967 0.00015 -0.04159 -0.00317 -0.04476 -3.06443 D43 3.07593 -0.00010 0.00817 0.00774 0.01576 3.09170 D44 0.13198 -0.00021 -0.03756 -0.00601 -0.04363 0.08835 D45 -0.13775 0.00009 0.04467 0.00451 0.04921 -0.08854 D46 3.00594 0.00009 0.04811 0.00220 0.05033 3.05627 D47 -3.07951 -0.00000 -0.00104 -0.00954 -0.01074 -3.09026 D48 0.06418 -0.00001 0.00240 -0.01185 -0.00962 0.05456 D49 0.16783 -0.00021 -0.06849 0.00253 -0.06608 0.10174 D50 -2.99769 -0.00010 -0.06080 0.00208 -0.05888 -3.05657 D51 -0.01865 0.00012 0.01046 -0.00265 0.00782 -0.01083 D52 -3.13565 0.00000 0.00265 -0.00220 0.00044 -3.13521 D53 3.12087 0.00013 0.00706 -0.00037 0.00671 3.12758 D54 0.00387 0.00001 -0.00075 0.00009 -0.00068 0.00319 D55 3.14146 -0.00009 0.00025 -0.00017 0.00012 3.14158 D56 -0.00941 -0.00011 0.00412 0.00017 0.00442 -0.00499 D57 0.00196 -0.00010 0.00370 -0.00248 0.00124 0.00321 D58 3.13428 -0.00012 0.00757 -0.00215 0.00554 3.13982 D59 -3.11943 -0.00012 -0.00942 0.00126 -0.00803 -3.12746 D60 0.02289 -0.00014 -0.00680 0.00016 -0.00655 0.01634 D61 -0.00185 -0.00000 -0.00159 0.00082 -0.00077 -0.00261 D62 3.14048 -0.00002 0.00102 -0.00029 0.00071 3.14119 D63 -0.00605 0.00009 0.00099 0.00067 0.00166 -0.00439 D64 -3.13280 -0.00013 0.00257 -0.00212 0.00044 -3.13235 D65 3.13479 0.00011 -0.00171 0.00181 0.00014 3.13493 D66 0.00804 -0.00011 -0.00013 -0.00098 -0.00108 0.00697 D67 -0.00965 0.00018 -0.00428 0.00391 -0.00037 -0.01002 D68 3.11706 0.00023 -0.00324 0.00407 0.00080 3.11786 D69 -3.14082 0.00019 -0.00890 0.00356 -0.00522 3.13715 D70 -0.01411 0.00024 -0.00785 0.00372 -0.00404 -0.01816 D71 2.86133 0.00027 0.02285 0.00433 0.02721 2.88854 D72 -0.29018 0.00025 0.02717 0.00467 0.03181 -0.25837 D73 0.01182 -0.00018 0.00194 -0.00304 -0.00110 0.01072 D74 -3.11504 -0.00022 0.00093 -0.00321 -0.00225 -3.11729 D75 3.13860 0.00005 0.00036 -0.00024 0.00011 3.13871 D76 0.01173 0.00000 -0.00066 -0.00041 -0.00104 0.01070 D77 1.65213 -0.00046 -0.02810 -0.00049 -0.02863 1.62350 D78 -0.53076 -0.00025 -0.02604 -0.00132 -0.02735 -0.55811 D79 -2.55447 -0.00009 -0.02536 -0.00140 -0.02675 -2.58122 D80 3.07302 0.00044 0.00412 -0.00082 0.00332 3.07634 D81 0.95666 0.00035 0.00444 -0.00135 0.00311 0.95977 D82 -1.07811 0.00060 0.00283 0.00010 0.00296 -1.07515 D83 -1.03340 -0.00049 0.00592 -0.00303 0.00286 -1.03054 D84 3.13343 -0.00058 0.00623 -0.00356 0.00264 3.13607 D85 1.09865 -0.00033 0.00463 -0.00211 0.00249 1.10115 D86 1.04224 -0.00004 0.00449 -0.00171 0.00278 1.04502 D87 -1.07412 -0.00013 0.00480 -0.00223 0.00256 -1.07156 D88 -3.10889 0.00012 0.00320 -0.00078 0.00241 -3.10648 D89 1.04787 0.00003 -0.00121 0.00231 0.00111 1.04898 D90 -1.06524 -0.00008 0.00158 0.00026 0.00184 -1.06340 D91 -3.11880 0.00006 -0.00088 0.00223 0.00135 -3.11745 D92 1.05127 -0.00005 0.00190 0.00018 0.00208 1.05336 D93 -1.10228 0.00009 0.00088 0.00114 0.00203 -1.10026 D94 3.06779 -0.00002 0.00366 -0.00090 0.00276 3.07055 Item Value Threshold Converged? Maximum Force 0.003765 0.000450 NO RMS Force 0.000473 0.000300 NO Maximum Displacement 0.169127 0.001800 NO RMS Displacement 0.034109 0.001200 NO Predicted change in Energy=-6.685561D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 6.975305 -5.640180 2.739418 2 6 0 6.969123 -5.664520 4.253204 3 8 0 6.601270 -6.900024 2.278991 4 7 0 5.692896 -2.406559 1.464321 5 6 0 3.884269 -3.977331 1.618900 6 6 0 4.727232 -4.905191 2.060698 7 7 0 6.057577 -4.620791 2.205192 8 6 0 6.564661 -3.345343 1.946309 9 1 0 7.952842 -5.369787 2.377464 10 1 0 7.681226 -6.399688 4.608345 11 1 0 7.248229 -4.689756 4.633096 12 1 0 5.986441 -5.926266 4.630229 13 1 0 6.857284 -6.994833 1.371061 14 6 0 4.446202 -2.685341 1.315333 15 8 0 7.724616 -3.120482 2.150341 16 7 0 3.600203 -1.752946 0.842907 17 1 0 4.419873 -5.902990 2.297448 18 8 0 2.556207 -4.251698 1.431739 19 1 0 3.953257 -0.839037 0.665918 20 6 0 2.223899 -1.992132 0.754264 21 6 0 1.726151 -3.244156 1.058830 22 6 0 0.371989 -3.512631 0.973265 23 6 0 1.351862 -0.981787 0.358483 24 6 0 -0.483416 -2.504425 0.579382 25 1 0 0.018168 -4.496425 1.216694 26 6 0 -0.006771 -1.236587 0.276420 27 8 0 1.950700 0.199623 0.088588 28 1 0 -1.538426 -2.698695 0.517474 29 1 0 -0.692914 -0.463212 -0.005765 30 6 0 1.283436 1.234688 -0.604506 31 6 0 0.606098 2.211734 0.352432 32 1 0 0.578296 0.828300 -1.320295 33 1 0 2.056366 1.747073 -1.164458 34 7 0 -0.021476 3.341616 -0.305015 35 1 0 1.347639 2.584753 1.048864 36 1 0 -0.144649 1.699082 0.941796 37 1 0 -0.734233 3.052879 -0.946552 38 1 0 0.642572 3.892066 -0.813816 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513994 0.000000 3 O 1.392516 2.357817 0.000000 4 N 3.704964 4.474476 4.656185 0.000000 5 C 3.684445 4.393460 4.044744 2.400490 0.000000 6 C 2.460631 3.226413 2.745729 2.744328 1.329172 7 N 1.471997 2.472780 2.344344 2.363199 2.341164 8 C 2.462505 3.296049 3.570403 1.368796 2.773284 9 H 1.076894 2.138450 2.044033 3.836914 4.366651 10 H 2.137303 1.083369 2.615823 5.457419 5.405689 11 H 2.136307 1.082766 3.293273 4.203949 4.572653 12 H 2.152873 1.084584 2.618118 4.743151 4.157593 13 H 1.929096 3.176316 0.948087 4.734634 4.243296 14 C 4.141915 4.885870 4.830788 1.286142 1.441236 15 O 2.693948 3.385990 3.945047 2.260132 3.970502 16 N 5.486225 6.187096 6.128716 2.278756 2.372919 17 H 2.606653 3.221882 2.398523 3.813098 2.110797 18 O 4.813142 5.424994 4.908564 3.639288 1.368962 19 H 6.040128 6.726764 6.808049 2.474048 3.280521 20 C 6.310702 6.945946 6.750820 3.565090 2.728633 21 C 6.009903 6.599314 6.214576 4.074440 2.347062 22 C 7.158879 7.675337 7.209944 5.456792 3.601236 23 C 7.680664 8.285558 8.140649 4.700790 4.120075 24 C 8.374440 8.889517 8.508980 6.240154 4.725116 25 H 7.213087 7.674674 7.088229 6.052388 3.921475 26 C 8.614371 9.169760 8.930342 5.938530 4.945111 27 O 8.147200 8.770221 8.765310 4.763282 4.850514 28 H 9.277553 9.753470 9.327848 7.298895 5.679231 29 H 9.650835 10.193098 9.992887 6.834934 5.994929 30 C 9.531161 10.174648 10.137428 6.081287 6.234822 31 C 10.388314 10.850783 11.076004 6.959917 7.117224 32 H 9.962140 10.680041 10.438298 6.661646 6.531647 33 H 9.695758 10.412394 10.357885 6.114531 6.622470 34 N 11.785423 12.278287 12.467119 8.296150 8.516060 35 H 10.108320 10.484245 10.912143 6.630766 7.058355 36 H 10.382194 10.760753 11.010910 7.155854 6.993733 37 H 12.189859 12.742536 12.777872 8.770733 8.794087 38 H 11.983017 12.531093 12.709868 8.388585 8.851786 6 7 8 9 10 6 C 0.000000 7 N 1.368057 0.000000 8 C 2.412956 1.396755 0.000000 9 H 3.274255 2.045165 2.492251 0.000000 10 H 4.177332 3.402330 4.202639 2.472104 0.000000 11 H 3.608195 2.705019 3.081158 2.459023 1.764076 12 H 3.038206 2.755019 3.768147 3.041603 1.759802 13 H 3.062568 2.640337 3.706119 2.203149 3.393093 14 C 2.358449 2.671020 2.306859 4.542125 5.925005 15 O 3.489632 2.243425 1.199036 2.272233 4.098397 16 N 3.562283 4.014853 3.541361 5.863606 7.240544 17 H 1.070571 2.081975 3.356333 3.573874 4.027825 18 O 2.352869 3.604727 4.141735 5.591797 6.400821 19 H 4.367843 4.593385 3.839322 6.281223 7.769254 20 C 4.057013 4.869510 4.700464 6.845737 8.003931 21 C 3.573411 4.687273 4.920268 6.710349 7.617044 22 C 4.699987 5.922126 6.270883 7.930330 8.658744 23 C 5.448281 6.228679 5.939770 8.179472 9.352852 24 C 5.925270 7.064479 7.228487 9.089216 9.902878 25 H 4.801533 6.121034 6.686845 8.066548 8.593496 26 C 6.249247 7.207588 7.100641 9.211578 10.223917 27 O 6.136569 6.677039 6.107908 8.501940 9.839616 28 H 6.819724 8.015118 8.253468 10.033866 10.744047 29 H 7.306123 8.230610 8.049203 10.222688 11.254243 30 C 7.527361 8.060612 7.441416 9.848462 11.242296 31 C 8.399557 8.935030 8.302170 10.749645 11.930081 32 H 7.843322 8.493773 7.995409 10.318606 11.740707 33 H 7.860520 8.240991 7.478923 9.897643 11.460105 34 N 9.805950 10.327438 9.651999 12.110904 13.355364 35 H 8.279174 8.685649 7.949136 10.424423 11.554411 36 H 8.282728 8.944528 8.453999 10.844326 11.843900 37 H 10.109503 10.721353 10.128166 12.548134 13.821283 38 H 10.116275 10.531165 9.750360 12.223184 13.596422 11 12 13 14 15 11 H 0.000000 12 H 1.766656 0.000000 13 H 4.013363 3.538697 0.000000 14 C 4.782948 4.885128 4.938435 0.000000 15 O 2.975506 4.128380 4.046002 3.410950 0.000000 16 N 6.024822 6.120012 6.193941 1.344716 4.537656 17 H 3.863519 2.810079 2.826887 3.364299 4.322651 18 O 5.696987 4.980063 5.101739 2.457460 5.339334 19 H 6.436099 6.762359 6.842837 2.018309 4.650984 20 C 6.896840 6.682607 6.846584 2.394571 5.786199 21 C 6.734871 6.172413 6.363458 2.788682 6.098219 22 C 7.877986 7.121874 7.371772 4.171406 7.456568 23 C 8.172424 8.010931 8.215334 3.659590 6.956779 24 C 8.999256 8.365250 8.641551 4.987534 8.379691 25 H 7.998936 7.022603 7.282814 4.785107 7.883797 26 C 9.140024 8.767402 9.026123 4.796582 8.175267 27 O 8.521878 8.627875 8.802245 4.006926 6.972233 28 H 9.904947 9.162729 9.469602 6.037593 9.415312 29 H 10.121485 9.795468 10.077858 5.752710 9.086512 30 C 9.905063 10.039919 10.133887 5.390315 8.248969 31 C 10.491548 10.652450 11.174785 6.297216 9.074046 32 H 10.506180 10.501473 10.386073 5.852598 8.871758 33 H 10.099497 10.387686 10.290704 5.613107 8.173741 34 N 11.905314 12.097328 12.528718 7.675278 10.382169 35 H 10.029067 10.333543 11.055699 6.119313 8.627213 36 H 10.444979 10.456612 11.171190 6.359136 9.306670 37 H 12.441889 12.525694 12.804647 8.054825 10.920315 38 H 12.122344 12.433592 12.724815 7.890701 10.397952 16 17 18 19 20 16 N 0.000000 17 H 4.473300 0.000000 18 O 2.771356 2.636185 0.000000 19 H 0.995591 5.340715 3.766229 0.000000 20 C 1.399743 4.743261 2.382234 2.080412 0.000000 21 C 2.404662 3.982426 1.357644 3.301360 1.381331 22 C 3.678973 4.883916 2.351005 4.479737 2.406126 23 C 2.425776 6.114779 3.646182 2.623386 1.392081 24 C 4.160542 6.208401 3.608155 4.739733 2.760902 25 H 4.527402 4.745679 2.558863 5.400441 3.369061 26 C 3.687519 6.742036 4.122440 3.998947 2.403138 27 O 2.665030 6.943901 4.688812 2.328596 2.306850 28 H 5.235060 6.995509 4.473669 5.799909 3.835412 29 H 4.562292 7.812591 5.193827 4.709492 3.379799 30 C 4.048255 8.318956 5.988879 3.611407 3.625341 31 C 4.992386 9.174787 6.836943 4.539709 4.522305 32 H 4.524842 8.553131 6.106734 4.256221 3.868675 33 H 4.320079 8.723212 6.555558 3.692755 4.206093 34 N 6.355222 10.581169 8.204827 5.849708 5.883252 35 H 4.892045 9.112594 6.953007 4.319518 4.669315 36 H 5.094133 8.970181 6.553354 4.828146 4.389789 37 H 6.714571 10.830325 8.357040 6.302352 6.090605 38 H 6.584715 10.949479 8.661721 5.961006 6.291523 21 22 23 24 25 21 C 0.000000 22 C 1.383168 0.000000 23 C 2.397684 2.782674 0.000000 24 C 2.378919 1.379616 2.394883 0.000000 25 H 2.123748 1.073452 3.855898 2.150771 0.000000 26 C 2.765052 2.410275 1.384753 1.387944 3.392828 27 O 3.584886 4.129868 1.351733 3.671196 5.201940 28 H 3.353812 2.126011 3.365533 1.074532 2.478654 29 H 3.836520 3.375126 2.140725 2.133738 4.273974 30 C 4.798200 5.084991 2.417601 4.301666 6.145188 31 C 5.614290 5.762690 3.279448 4.845689 6.789110 32 H 4.854143 4.913925 2.587105 3.980335 5.924758 33 H 5.473976 5.922117 3.203490 5.250400 6.986086 34 N 6.948861 6.983518 4.584551 5.930577 7.984489 35 H 5.841194 6.175411 3.632748 5.428896 7.206855 36 H 5.286699 5.237352 3.125197 4.232679 6.203740 37 H 7.051787 6.929311 4.725827 5.768450 7.889090 38 H 7.456984 7.622100 5.062788 6.642586 8.653302 26 27 28 29 30 26 C 0.000000 27 O 2.435092 0.000000 28 H 2.131158 4.556116 0.000000 29 H 1.071695 2.727077 2.446642 0.000000 30 C 2.923674 1.413145 4.969231 2.673447 0.000000 31 C 3.503185 2.434370 5.360834 2.995175 1.526151 32 H 2.674988 2.064867 4.505286 2.238743 1.083848 33 H 3.903190 1.993963 5.959554 3.713014 1.083284 34 N 4.615001 3.730486 6.281958 3.875190 2.496325 35 H 4.127195 2.640958 6.043722 3.816568 2.135516 36 H 3.013285 2.714190 4.632829 2.423629 2.155490 37 H 4.519335 4.052339 5.989216 3.640012 2.737481 38 H 5.283308 4.019909 7.068749 4.626545 2.741564 31 32 33 34 35 31 C 0.000000 32 H 2.170870 0.000000 33 H 2.149451 1.747317 0.000000 34 N 1.450075 2.776199 2.756563 0.000000 35 H 1.083533 3.047938 2.470384 2.068890 0.000000 36 H 1.083413 2.529420 3.046814 2.065824 1.738620 37 H 2.047284 2.609822 3.088698 1.001480 2.921476 38 H 2.045722 3.106012 2.592828 1.001416 2.382386 36 37 38 36 H 0.000000 37 H 2.397131 0.000000 38 H 2.917374 1.617852 0.000000 Stoichiometry C14H16N4O4 Framework group C1[X(C14H16N4O4)] Deg. of freedom 108 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.964605 -0.278103 -0.008003 2 6 0 5.423468 -0.240375 -1.450292 3 8 0 5.425879 0.870944 0.629195 4 7 0 1.538865 -1.664766 0.253207 5 6 0 1.420952 0.726687 0.081746 6 6 0 2.747649 0.788850 0.029717 7 7 0 3.498299 -0.352863 0.097516 8 6 0 2.904275 -1.614873 0.170929 9 1 0 5.336624 -1.165370 0.475795 10 1 0 6.506048 -0.222385 -1.487500 11 1 0 5.066588 -1.121869 -1.967969 12 1 0 5.046580 0.644597 -1.951394 13 1 0 5.395168 0.746749 1.568610 14 6 0 0.839686 -0.586335 0.205299 15 8 0 3.597405 -2.593213 0.160477 16 7 0 -0.501161 -0.649872 0.285000 17 1 0 3.282892 1.713202 -0.042460 18 8 0 0.652488 1.859248 0.053002 19 1 0 -0.931253 -1.546769 0.327405 20 6 0 -1.296932 0.493097 0.144825 21 6 0 -0.698923 1.732452 0.024575 22 6 0 -1.459043 2.880432 -0.107756 23 6 0 -2.685381 0.393824 0.129208 24 6 0 -2.834237 2.770905 -0.121383 25 1 0 -0.962710 3.827895 -0.198680 26 6 0 -3.456721 1.535361 -0.010326 27 8 0 -3.157129 -0.866960 0.251921 28 1 0 -3.435086 3.654823 -0.232244 29 1 0 -4.525998 1.472798 -0.045868 30 6 0 -4.511454 -1.131939 0.556171 31 6 0 -5.346626 -1.331213 -0.705540 32 1 0 -4.925410 -0.353228 1.186231 33 1 0 -4.499556 -2.047102 1.135687 34 7 0 -6.727568 -1.690835 -0.447878 35 1 0 -4.891239 -2.112377 -1.302575 36 1 0 -5.334659 -0.431263 -1.308642 37 1 0 -7.204160 -0.988949 0.084266 38 1 0 -6.799919 -2.555166 0.052653 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6774627 0.1267730 0.1099669 Standard basis: 6-31G(d) (6D, 7F) There are 362 symmetry adapted cartesian basis functions of A symmetry. There are 362 symmetry adapted basis functions of A symmetry. 362 basis functions, 680 primitive gaussians, 362 cartesian basis functions 80 alpha electrons 80 beta electrons nuclear repulsion energy 1788.4835943840 Hartrees. NAtoms= 38 NActive= 38 NUniq= 38 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 362 RedAO= T EigKep= 2.98D-04 NBF= 362 NBsUse= 362 1.00D-06 EigRej= -1.00D+00 NBFU= 362 Initial guess from the checkpoint file: "gau.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999998 -0.002093 0.000204 -0.000380 Ang= -0.24 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1056.70580145 A.U. after 12 cycles NFock= 12 Conv=0.92D-08 -V/T= 2.0014 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000538188 -0.001527320 -0.000669337 2 6 0.000243248 0.000356694 0.000622067 3 8 -0.000209726 0.000531781 0.000641838 4 7 0.000900967 0.000313747 0.000616804 5 6 0.000764649 0.000663562 0.000129171 6 6 0.001772531 -0.000384426 0.000877496 7 7 -0.000115965 0.000211142 -0.000903335 8 6 -0.002987517 -0.000552624 -0.000668885 9 1 -0.000480039 0.000562563 0.000220852 10 1 -0.000097258 -0.000124833 0.000124737 11 1 -0.000030281 -0.000142648 0.000228970 12 1 -0.000342443 -0.000181020 -0.000144547 13 1 -0.000323390 -0.000114264 -0.000401413 14 6 -0.001088883 -0.001065263 -0.001304900 15 8 0.002967300 0.001225019 0.000365042 16 7 -0.000394010 0.000590671 0.000483861 17 1 -0.000507511 0.000000193 -0.000197924 18 8 -0.000111343 -0.001155403 0.000579174 19 1 -0.000010975 -0.000118230 -0.000198142 20 6 0.000173578 -0.000026988 0.000057946 21 6 -0.000278482 0.000814871 -0.000438346 22 6 -0.000422261 -0.000259070 -0.000155655 23 6 -0.000557624 0.001421325 -0.000650983 24 6 -0.000537043 -0.000163503 0.000847391 25 1 0.000081090 0.000133226 -0.000118534 26 6 0.000695539 -0.000216205 0.000038598 27 8 -0.000274019 -0.000185836 -0.000883805 28 1 0.000051851 0.000094900 -0.000189707 29 1 -0.000116456 -0.000023919 -0.000441691 30 6 0.001441490 0.000216950 0.000779579 31 6 -0.000521990 0.000938386 -0.000242009 32 1 -0.000115911 -0.001350650 0.000161379 33 1 -0.000170906 -0.000010234 0.000298103 34 7 0.000097407 -0.000156258 -0.000231545 35 1 -0.000011849 -0.000175423 0.000187767 36 1 0.000014501 -0.000229705 0.000371827 37 1 -0.000146656 0.000018654 0.000082604 38 1 0.000110202 0.000070140 0.000125550 ------------------------------------------------------------------- Cartesian Forces: Max 0.002987517 RMS 0.000680530 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003162435 RMS 0.000439409 Search for a local minimum. Step number 82 out of a maximum of 211 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 79 80 81 82 DE= -7.42D-05 DEPred=-6.69D-05 R= 1.11D+00 TightC=F SS= 1.41D+00 RLast= 1.80D-01 DXNew= 2.1928D+00 5.3955D-01 Trust test= 1.11D+00 RLast= 1.80D-01 DXMaxT set to 1.30D+00 ITU= 1 1 1 1 1 -1 0 1 1 -1 1 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 -1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 -1 0 1 1 1 1 0 1 1 1 1 0 ITU= 1 0 Eigenvalues --- 0.00069 0.00153 0.00293 0.00321 0.00385 Eigenvalues --- 0.00622 0.00853 0.01026 0.01199 0.01364 Eigenvalues --- 0.01487 0.01552 0.01657 0.01850 0.01952 Eigenvalues --- 0.02062 0.02198 0.02253 0.02317 0.02353 Eigenvalues --- 0.02415 0.02528 0.02693 0.02811 0.03526 Eigenvalues --- 0.03878 0.04072 0.05401 0.05522 0.05670 Eigenvalues --- 0.05726 0.05973 0.06747 0.07485 0.08287 Eigenvalues --- 0.08838 0.09787 0.12022 0.12759 0.14616 Eigenvalues --- 0.15298 0.15610 0.15756 0.15955 0.16003 Eigenvalues --- 0.16022 0.16057 0.16156 0.16265 0.16846 Eigenvalues --- 0.17757 0.19068 0.20867 0.21958 0.22074 Eigenvalues --- 0.22835 0.23542 0.23787 0.24213 0.24470 Eigenvalues --- 0.25062 0.25077 0.25573 0.26078 0.26174 Eigenvalues --- 0.27447 0.28673 0.29334 0.31835 0.32405 Eigenvalues --- 0.32640 0.33546 0.33668 0.33755 0.33891 Eigenvalues --- 0.33984 0.34038 0.34565 0.35473 0.36277 Eigenvalues --- 0.36486 0.37319 0.38365 0.38742 0.38953 Eigenvalues --- 0.39118 0.39411 0.39813 0.40656 0.41942 Eigenvalues --- 0.42781 0.42798 0.43296 0.43927 0.44586 Eigenvalues --- 0.46070 0.47814 0.50575 0.51838 0.53569 Eigenvalues --- 0.54712 0.55032 0.57384 0.57639 0.62200 Eigenvalues --- 0.66682 0.75343 1.21530 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 82 81 80 79 78 77 76 75 74 RFO step: Lambda=-1.66708197D-04. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. RFO-DIIS uses 5 points instead of 9 DidBck=F Rises=F RFO-DIIS coefs: 2.24089 -2.00000 1.13884 -0.19410 -0.18563 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.05228827 RMS(Int)= 0.00104071 Iteration 2 RMS(Cart)= 0.00306949 RMS(Int)= 0.00046710 Iteration 3 RMS(Cart)= 0.00000405 RMS(Int)= 0.00046710 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00046710 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86103 0.00083 -0.00002 0.00077 0.00075 2.86179 R2 2.63147 -0.00031 0.00083 -0.00089 -0.00006 2.63142 R3 2.78167 0.00023 -0.00056 0.00044 -0.00012 2.78155 R4 2.03504 -0.00037 0.00027 -0.00028 -0.00001 2.03502 R5 2.04727 0.00006 -0.00003 -0.00008 -0.00010 2.04717 R6 2.04613 -0.00006 -0.00001 -0.00009 -0.00010 2.04604 R7 2.04957 0.00030 -0.00030 0.00033 0.00004 2.04960 R8 1.79162 0.00031 -0.00012 0.00005 -0.00007 1.79156 R9 2.58665 0.00006 -0.00008 -0.00033 -0.00027 2.58638 R10 2.43046 0.00095 -0.00015 0.00079 0.00057 2.43103 R11 2.51177 0.00034 -0.00034 0.00023 -0.00025 2.51152 R12 2.72354 -0.00047 0.00062 -0.00008 0.00029 2.72383 R13 2.58696 0.00084 -0.00047 0.00134 0.00040 2.58736 R14 2.58525 -0.00076 0.00033 -0.00045 -0.00005 2.58520 R15 2.02309 0.00010 -0.00008 0.00006 -0.00002 2.02307 R16 2.63948 0.00079 -0.00051 -0.00002 -0.00032 2.63916 R17 2.26585 0.00316 -0.00001 0.00145 0.00143 2.26728 R18 2.54115 0.00029 -0.00212 -0.00059 -0.00227 2.53888 R19 1.88139 -0.00008 -0.00039 0.00003 -0.00037 1.88103 R20 2.64513 -0.00022 -0.00034 -0.00055 -0.00042 2.64471 R21 2.56557 0.00126 -0.00201 0.00145 -0.00099 2.56459 R22 2.61034 0.00018 -0.00045 -0.00027 -0.00088 2.60946 R23 2.63065 0.00008 0.00057 0.00049 0.00099 2.63164 R24 2.61381 0.00046 0.00058 0.00071 0.00116 2.61497 R25 2.60710 0.00005 -0.00070 -0.00039 -0.00102 2.60608 R26 2.02853 -0.00018 -0.00000 -0.00012 -0.00012 2.02841 R27 2.61680 -0.00014 -0.00001 -0.00035 -0.00023 2.61657 R28 2.55440 -0.00070 -0.00091 -0.00052 -0.00142 2.55298 R29 2.62283 0.00034 0.00022 0.00055 0.00097 2.62380 R30 2.03057 -0.00006 0.00007 -0.00004 0.00003 2.03060 R31 2.02521 0.00017 -0.00028 -0.00009 -0.00037 2.02484 R32 2.67046 -0.00158 -0.00125 -0.00104 -0.00229 2.66817 R33 2.88401 0.00069 0.00021 0.00108 0.00129 2.88529 R34 2.04818 0.00048 0.00000 0.00025 0.00025 2.04842 R35 2.04711 -0.00028 -0.00033 -0.00045 -0.00078 2.04633 R36 2.74025 -0.00007 0.00032 -0.00039 -0.00007 2.74018 R37 2.04758 0.00005 -0.00005 0.00007 0.00002 2.04760 R38 2.04735 0.00030 -0.00029 0.00015 -0.00014 2.04721 R39 1.89252 0.00005 0.00003 -0.00011 -0.00008 1.89244 R40 1.89240 0.00005 0.00002 -0.00006 -0.00004 1.89236 A1 1.89121 -0.00037 0.00121 -0.00177 -0.00057 1.89064 A2 1.95138 0.00027 0.00092 -0.00006 0.00085 1.95224 A3 1.92176 0.00019 -0.00129 0.00121 -0.00008 1.92168 A4 1.91673 -0.00033 0.00015 -0.00069 -0.00054 1.91619 A5 1.93891 0.00051 -0.00076 0.00228 0.00151 1.94042 A6 1.84426 -0.00024 -0.00027 -0.00086 -0.00113 1.84313 A7 1.91345 0.00016 -0.00099 0.00007 -0.00092 1.91253 A8 1.91270 0.00048 -0.00030 0.00153 0.00123 1.91393 A9 1.93388 -0.00052 0.00064 -0.00129 -0.00065 1.93322 A10 1.90335 -0.00016 -0.00009 0.00018 0.00008 1.90344 A11 1.89423 0.00002 0.00064 -0.00046 0.00017 1.89440 A12 1.90588 0.00003 0.00012 -0.00003 0.00009 1.90597 A13 1.91196 0.00042 -0.00001 0.00042 0.00042 1.91237 A14 2.10537 0.00015 0.00030 0.00038 0.00042 2.10580 A15 2.03591 0.00012 0.00005 -0.00017 0.00024 2.03615 A16 2.11857 -0.00004 -0.00185 -0.00020 -0.00081 2.11776 A17 2.12836 -0.00008 0.00208 0.00052 0.00086 2.12921 A18 2.10216 0.00031 0.00021 0.00060 0.00048 2.10264 A19 2.14367 -0.00069 -0.00011 -0.00175 -0.00170 2.14197 A20 2.03709 0.00038 0.00001 0.00116 0.00132 2.03841 A21 2.09513 -0.00173 0.00192 -0.00260 -0.00071 2.09442 A22 2.06383 0.00179 -0.00164 0.00235 0.00068 2.06451 A23 2.12151 -0.00007 -0.00034 -0.00049 -0.00084 2.12067 A24 2.04916 -0.00020 0.00010 -0.00001 0.00019 2.04935 A25 2.15008 -0.00065 0.00040 -0.00053 -0.00018 2.14990 A26 2.08394 0.00085 -0.00050 0.00054 -0.00001 2.08393 A27 2.15059 -0.00031 -0.00053 -0.00060 -0.00111 2.14948 A28 2.09467 -0.00004 -0.00018 -0.00006 0.00052 2.09519 A29 2.03787 0.00035 0.00072 0.00069 0.00060 2.03847 A30 2.06672 0.00000 0.00245 0.00213 0.00244 2.06916 A31 2.12041 0.00005 0.00372 0.00190 0.00262 2.12303 A32 2.08780 -0.00004 0.00369 0.00121 0.00276 2.09057 A33 2.07367 -0.00032 0.00389 0.00127 0.00157 2.07524 A34 2.08889 0.00007 0.00034 0.00068 0.00027 2.08916 A35 2.10589 -0.00024 -0.00047 -0.00155 -0.00127 2.10462 A36 2.08840 0.00017 0.00013 0.00088 0.00100 2.08940 A37 2.10936 -0.00006 0.00279 0.00059 0.00174 2.11110 A38 2.06181 0.00012 -0.00251 0.00002 -0.00130 2.06051 A39 2.11189 -0.00006 -0.00016 -0.00053 -0.00033 2.11156 A40 2.07470 -0.00008 -0.00013 -0.00002 -0.00044 2.07425 A41 2.07894 0.00003 -0.00007 -0.00006 0.00001 2.07896 A42 2.12954 0.00005 0.00020 0.00008 0.00043 2.12997 A43 2.09199 -0.00022 0.00007 -0.00074 -0.00085 2.09113 A44 1.99718 -0.00017 -0.00154 -0.00299 -0.00446 1.99272 A45 2.19401 0.00039 0.00152 0.00373 0.00532 2.19933 A46 2.11407 -0.00012 0.00062 0.00014 0.00078 2.11485 A47 2.08644 0.00020 -0.00024 0.00034 0.00008 2.08652 A48 2.08260 -0.00008 -0.00038 -0.00044 -0.00083 2.08177 A49 2.08528 0.00031 -0.00052 0.00030 -0.00014 2.08514 A50 2.10713 -0.00009 0.00100 0.00107 0.00203 2.10915 A51 2.09070 -0.00022 -0.00046 -0.00135 -0.00186 2.08884 A52 2.12811 -0.00150 0.00465 -0.00081 0.00384 2.13194 A53 1.95083 0.00068 0.00181 0.00241 0.00421 1.95504 A54 1.93529 -0.00120 0.00230 -0.00298 -0.00070 1.93459 A55 1.83699 0.00006 -0.00357 -0.00105 -0.00462 1.83237 A56 1.94485 0.00041 -0.00057 0.00152 0.00093 1.94579 A57 1.91556 -0.00022 0.00112 -0.00066 0.00047 1.91602 A58 1.87568 0.00025 -0.00135 0.00055 -0.00080 1.87487 A59 1.98956 0.00006 0.00012 0.00002 0.00013 1.98970 A60 1.89618 -0.00007 -0.00020 -0.00053 -0.00073 1.89545 A61 1.92379 -0.00008 0.00008 0.00078 0.00086 1.92465 A62 1.89584 0.00006 -0.00047 0.00040 -0.00007 1.89578 A63 1.89171 0.00013 -0.00033 0.00032 -0.00001 1.89170 A64 1.86240 -0.00012 0.00085 -0.00108 -0.00022 1.86218 A65 1.95390 0.00010 -0.00021 0.00061 0.00040 1.95431 A66 1.95160 -0.00008 -0.00037 0.00037 0.00000 1.95161 A67 1.88067 0.00010 -0.00062 0.00079 0.00016 1.88083 D1 1.06281 0.00019 -0.00161 -0.00003 -0.00163 1.06118 D2 -3.13190 0.00038 -0.00252 0.00118 -0.00134 -3.13325 D3 -1.02755 0.00039 -0.00216 0.00132 -0.00085 -1.02840 D4 -3.10557 -0.00031 -0.00005 -0.00211 -0.00216 -3.10773 D5 -1.01711 -0.00012 -0.00096 -0.00090 -0.00187 -1.01898 D6 1.08725 -0.00011 -0.00060 -0.00077 -0.00137 1.08588 D7 -1.06100 -0.00032 -0.00064 -0.00244 -0.00308 -1.06408 D8 1.02746 -0.00013 -0.00155 -0.00124 -0.00279 1.02467 D9 3.13182 -0.00012 -0.00119 -0.00110 -0.00230 3.12952 D10 -2.83106 -0.00034 0.00959 -0.01564 -0.00605 -2.83711 D11 1.31606 -0.00023 0.00761 -0.01401 -0.00640 1.30966 D12 -0.71781 -0.00003 0.00830 -0.01389 -0.00559 -0.72340 D13 -1.46149 0.00042 -0.01010 0.01278 0.00268 -1.45881 D14 1.60219 0.00027 -0.01108 0.00210 -0.00898 1.59320 D15 0.63845 -0.00010 -0.00790 0.01004 0.00215 0.64060 D16 -2.58106 -0.00025 -0.00887 -0.00064 -0.00951 -2.59057 D17 2.73097 0.00019 -0.00888 0.01189 0.00301 2.73398 D18 -0.48854 0.00005 -0.00985 0.00120 -0.00865 -0.49719 D19 0.05101 -0.00007 0.00394 0.00311 0.00706 0.05807 D20 -3.09145 0.00006 0.00151 0.00278 0.00430 -3.08715 D21 -0.01389 0.00012 0.00161 0.00138 0.00298 -0.01091 D22 3.13964 -0.00026 0.00364 -0.00189 0.00176 3.14140 D23 -0.00424 0.00006 0.00540 0.00063 0.00604 0.00180 D24 -3.12024 0.00004 0.00052 -0.00001 0.00054 -3.11970 D25 3.10948 0.00010 0.01502 0.00692 0.02189 3.13138 D26 -0.00652 0.00007 0.01014 0.00628 0.01639 0.00988 D27 -0.01088 -0.00013 -0.00644 -0.00335 -0.00979 -0.02067 D28 3.11914 0.00024 -0.00841 -0.00019 -0.00861 3.11053 D29 -3.12443 -0.00017 -0.01602 -0.00967 -0.02574 3.13302 D30 0.00559 0.00020 -0.01799 -0.00651 -0.02455 -0.01896 D31 3.07053 -0.00006 0.06297 0.03297 0.09591 -3.11674 D32 -0.10042 -0.00002 0.07305 0.03958 0.11261 0.01219 D33 3.10445 -0.00007 -0.00115 -0.00707 -0.00820 3.09624 D34 0.04340 -0.00000 -0.00007 0.00385 0.00377 0.04717 D35 -0.06122 -0.00007 0.00345 -0.00651 -0.00306 -0.06429 D36 -3.12227 0.00001 0.00453 0.00441 0.00891 -3.11335 D37 -3.12888 0.00023 -0.00396 0.00519 0.00124 -3.12764 D38 0.01355 0.00011 -0.00162 0.00550 0.00389 0.01744 D39 -0.06644 0.00001 -0.00483 -0.00576 -0.01060 -0.07704 D40 3.07598 -0.00011 -0.00249 -0.00545 -0.00794 3.06804 D41 -0.06108 0.00029 0.01778 0.01818 0.03596 -0.02512 D42 -3.06443 0.00017 -0.04515 -0.02556 -0.07072 -3.13515 D43 3.09170 -0.00006 0.01969 0.01513 0.03482 3.12652 D44 0.08835 -0.00019 -0.04324 -0.02860 -0.07186 0.01649 D45 -0.08854 0.00007 0.04953 0.03095 0.08054 -0.00801 D46 3.05627 0.00006 0.05097 0.02927 0.08029 3.13656 D47 -3.09026 -0.00006 -0.01399 -0.01338 -0.02740 -3.11765 D48 0.05456 -0.00007 -0.01255 -0.01506 -0.02764 0.02691 D49 0.10174 -0.00013 -0.06698 -0.03758 -0.10455 -0.00281 D50 -3.05657 -0.00004 -0.06005 -0.03181 -0.09183 3.13478 D51 -0.01083 0.00010 0.00774 0.00353 0.01131 0.00049 D52 -3.13521 0.00001 0.00065 -0.00241 -0.00177 -3.13698 D53 3.12758 0.00011 0.00632 0.00519 0.01155 3.13913 D54 0.00319 0.00001 -0.00078 -0.00075 -0.00153 0.00166 D55 3.14158 -0.00009 0.00028 0.00100 0.00129 -3.14032 D56 -0.00499 -0.00021 0.00564 0.00126 0.00687 0.00188 D57 0.00321 -0.00010 0.00172 -0.00068 0.00104 0.00425 D58 3.13982 -0.00021 0.00708 -0.00042 0.00663 -3.13673 D59 -3.12746 -0.00009 -0.00751 -0.00537 -0.01285 -3.14031 D60 0.01634 -0.00012 -0.00603 -0.00550 -0.01151 0.00483 D61 -0.00261 -0.00001 -0.00053 0.00042 -0.00011 -0.00272 D62 3.14119 -0.00003 0.00095 0.00029 0.00123 -3.14076 D63 -0.00439 0.00008 0.00090 0.00135 0.00225 -0.00214 D64 -3.13235 -0.00012 0.00114 -0.00220 -0.00106 -3.13341 D65 3.13493 0.00011 -0.00062 0.00148 0.00087 3.13580 D66 0.00697 -0.00010 -0.00038 -0.00206 -0.00244 0.00452 D67 -0.01002 0.00017 -0.00135 0.00241 0.00105 -0.00897 D68 3.11786 0.00020 -0.00009 0.00365 0.00357 3.12143 D69 3.13715 0.00030 -0.00731 0.00214 -0.00521 3.13194 D70 -0.01816 0.00034 -0.00605 0.00338 -0.00269 -0.02085 D71 2.88854 0.00039 0.07415 0.03592 0.11006 2.99860 D72 -0.25837 0.00026 0.07985 0.03618 0.11603 -0.14234 D73 0.01072 -0.00016 0.00004 -0.00276 -0.00273 0.00799 D74 -3.11729 -0.00020 -0.00123 -0.00401 -0.00525 -3.12254 D75 3.13871 0.00005 -0.00020 0.00078 0.00059 3.13929 D76 0.01070 0.00001 -0.00147 -0.00047 -0.00194 0.00876 D77 1.62350 -0.00011 -0.05628 -0.02587 -0.08214 1.54136 D78 -0.55811 -0.00024 -0.05857 -0.02741 -0.08599 -0.64411 D79 -2.58122 0.00003 -0.05614 -0.02601 -0.08215 -2.66337 D80 3.07634 0.00033 0.00382 0.00017 0.00399 3.08033 D81 0.95977 0.00026 0.00449 0.00003 0.00451 0.96428 D82 -1.07515 0.00049 0.00353 0.00119 0.00472 -1.07043 D83 -1.03054 -0.00043 0.00775 -0.00078 0.00697 -1.02357 D84 3.13607 -0.00050 0.00842 -0.00093 0.00750 -3.13962 D85 1.10115 -0.00027 0.00746 0.00024 0.00770 1.10885 D86 1.04502 -0.00001 0.00643 0.00043 0.00686 1.05187 D87 -1.07156 -0.00008 0.00710 0.00028 0.00738 -1.06417 D88 -3.10648 0.00015 0.00614 0.00145 0.00759 -3.09889 D89 1.04898 0.00008 0.00204 0.00271 0.00475 1.05373 D90 -1.06340 -0.00005 0.00326 0.00100 0.00426 -1.05915 D91 -3.11745 0.00008 0.00152 0.00234 0.00386 -3.11359 D92 1.05336 -0.00005 0.00274 0.00063 0.00336 1.05672 D93 -1.10026 0.00004 0.00210 0.00145 0.00356 -1.09670 D94 3.07055 -0.00010 0.00332 -0.00026 0.00306 3.07361 Item Value Threshold Converged? Maximum Force 0.003162 0.000450 NO RMS Force 0.000439 0.000300 NO Maximum Displacement 0.278123 0.001800 NO RMS Displacement 0.052219 0.001200 NO Predicted change in Energy=-8.908164D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 6.970360 -5.647984 2.721589 2 6 0 7.006102 -5.665479 4.235459 3 8 0 6.567273 -6.905085 2.278608 4 7 0 5.690013 -2.402069 1.475755 5 6 0 3.868271 -3.950153 1.689099 6 6 0 4.713675 -4.888096 2.103714 7 7 0 6.051175 -4.619915 2.207045 8 6 0 6.563643 -3.349004 1.937592 9 1 0 7.940505 -5.390614 2.331375 10 1 0 7.717206 -6.409660 4.573236 11 1 0 7.309513 -4.693649 4.603918 12 1 0 6.030526 -5.911865 4.640317 13 1 0 6.791493 -7.006110 1.363011 14 6 0 4.436228 -2.666506 1.361569 15 8 0 7.731107 -3.135286 2.113259 16 7 0 3.589415 -1.727691 0.907071 17 1 0 4.399813 -5.880657 2.353537 18 8 0 2.528068 -4.202712 1.567824 19 1 0 3.951633 -0.827455 0.685284 20 6 0 2.218399 -1.976726 0.776853 21 6 0 1.713552 -3.217521 1.112040 22 6 0 0.363379 -3.494323 0.988497 23 6 0 1.359456 -0.985453 0.308934 24 6 0 -0.478892 -2.505399 0.525400 25 1 0 0.003180 -4.468790 1.258382 26 6 0 0.005494 -1.248733 0.187808 27 8 0 1.971769 0.180926 0.009305 28 1 0 -1.530490 -2.705679 0.432238 29 1 0 -0.672889 -0.492561 -0.152941 30 6 0 1.296340 1.240284 -0.634994 31 6 0 0.607416 2.169814 0.361285 32 1 0 0.598117 0.860805 -1.372212 33 1 0 2.068162 1.781528 -1.167869 34 7 0 -0.032596 3.318776 -0.249361 35 1 0 1.345137 2.522084 1.072436 36 1 0 -0.137395 1.625571 0.929332 37 1 0 -0.744913 3.049291 -0.899638 38 1 0 0.624756 3.895096 -0.737759 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514393 0.000000 3 O 1.392485 2.357638 0.000000 4 N 3.705044 4.471901 4.657392 0.000000 5 C 3.683969 4.390020 4.045214 2.400171 0.000000 6 C 2.460046 3.225505 2.744933 2.743701 1.329041 7 N 1.471932 2.473773 2.343817 2.363062 2.341350 8 C 2.462799 3.292722 3.572396 1.368651 2.772753 9 H 1.076887 2.138737 2.045036 3.837734 4.366983 10 H 2.136944 1.083313 2.614022 5.455702 5.402012 11 H 2.137508 1.082715 3.293696 4.202324 4.570679 12 H 2.152775 1.084604 2.617681 4.738045 4.151307 13 H 1.929310 3.177154 0.948050 4.735310 4.241514 14 C 4.142546 4.884397 4.831963 1.286445 1.441389 15 O 2.694893 3.381011 3.948827 2.260549 3.970570 16 N 5.485614 6.185312 6.128144 2.278310 2.372480 17 H 2.607166 3.221906 2.398531 3.812570 2.109707 18 O 4.811855 5.413756 4.911539 3.639875 1.369174 19 H 6.041254 6.733498 6.805721 2.475120 3.281133 20 C 6.311994 6.963545 6.742158 3.566719 2.729227 21 C 6.010976 6.615084 6.206257 4.075475 2.347884 22 C 7.161987 7.706001 7.196247 5.459255 3.603177 23 C 7.683901 8.318945 8.126685 4.703402 4.121704 24 C 8.377973 8.931729 8.489959 6.242535 4.726450 25 H 7.216168 7.702985 7.075572 6.054639 3.923446 26 C 8.618748 9.214100 8.911942 5.941612 4.946978 27 O 8.143622 8.796894 8.745281 4.758958 4.846054 28 H 9.282389 9.802975 9.306872 7.301833 5.681112 29 H 9.657151 10.246172 9.972604 6.839985 5.997514 30 C 9.534641 10.198639 10.130095 6.084929 6.241543 31 C 10.352587 10.832554 11.024963 6.926540 7.060471 32 H 9.986442 10.728496 10.453150 6.684659 6.573495 33 H 9.713757 10.442084 10.371954 6.132621 6.652429 34 N 11.758857 12.262696 12.428846 8.273593 8.474179 35 H 10.055489 10.444493 10.844218 6.579354 6.973975 36 H 10.326518 10.729372 10.933673 7.104868 6.907336 37 H 12.177082 12.743417 12.753780 8.761741 8.773553 38 H 11.970971 12.524339 12.690779 8.379186 8.829380 6 7 8 9 10 6 C 0.000000 7 N 1.368029 0.000000 8 C 2.412215 1.396583 0.000000 9 H 3.273650 2.044261 2.493790 0.000000 10 H 4.175512 3.402603 4.200589 2.472703 0.000000 11 H 3.609323 2.708109 3.077936 2.459342 1.764043 12 H 3.035878 2.755064 3.762605 3.041536 1.759883 13 H 3.058096 2.637118 3.708974 2.206306 3.393854 14 C 2.358647 2.671833 2.307271 4.543264 5.923751 15 O 3.489603 2.243901 1.199794 2.275506 4.095511 16 N 3.561470 4.014368 3.540714 5.863244 7.238802 17 H 1.070560 2.082769 3.356253 3.574511 4.026414 18 O 2.352405 3.604850 4.141426 5.593621 6.389858 19 H 4.368232 4.594190 3.840453 6.280377 7.775392 20 C 4.057467 4.870530 4.702298 6.842051 8.018747 21 C 3.574210 4.688360 4.921606 6.707016 7.629777 22 C 4.702274 5.924764 6.274167 7.925407 8.684947 23 C 5.450012 6.230920 5.943270 8.173488 9.382285 24 C 5.927146 7.066886 7.232098 9.081423 9.940033 25 H 4.804078 6.123810 6.689912 8.062394 8.617508 26 C 6.251610 7.210579 7.105083 9.204046 10.263414 27 O 6.131849 6.672307 6.104425 8.488809 9.862826 28 H 6.822490 8.018471 8.258023 10.025734 10.788291 29 H 7.309465 8.235145 8.055866 10.215346 11.302323 30 C 7.532312 8.063967 7.444745 9.844444 11.263872 31 C 8.349342 8.896165 8.271561 10.715200 11.912054 32 H 7.878435 8.519695 8.016532 10.329930 11.785137 33 H 7.885802 8.260321 7.495038 9.908014 11.487713 34 N 9.768152 10.298981 9.630805 12.086522 13.340140 35 H 8.204959 8.627994 7.902593 10.377601 11.516724 36 H 8.206089 8.884652 8.406360 10.790971 11.812609 37 H 10.090511 10.707708 10.119439 12.534270 13.821417 38 H 10.096419 10.517761 9.741913 12.213279 13.590346 11 12 13 14 15 11 H 0.000000 12 H 1.766687 0.000000 13 H 4.014885 3.537963 0.000000 14 C 4.783086 4.881018 4.937554 0.000000 15 O 2.968101 4.121576 4.053274 3.411894 0.000000 16 N 6.025174 6.115837 6.190549 1.343515 4.537601 17 H 3.865173 2.808837 2.822750 3.363940 4.323461 18 O 5.685166 4.962724 5.106641 2.458363 5.339337 19 H 6.448140 6.768701 6.833732 2.018490 4.652915 20 C 6.924417 6.704028 6.822864 2.395090 5.789489 21 C 6.759213 6.192294 6.340496 2.789059 6.100834 22 C 7.922022 7.162182 7.334409 4.172836 7.461729 23 C 8.221970 8.052907 8.177188 3.660670 6.962420 24 C 9.059912 8.420752 8.591652 4.988340 8.385829 25 H 8.039010 7.060372 7.247768 4.786522 7.888593 26 C 9.204248 8.824435 8.976541 4.797833 8.182392 27 O 8.565248 8.662672 8.758753 4.001255 6.970929 28 H 9.974999 9.228029 9.413578 6.038784 9.422716 29 H 10.197823 9.863060 10.022047 5.755245 9.096527 30 C 9.940624 10.069491 10.108993 5.395198 8.252558 31 C 10.489289 10.631734 11.110528 6.249028 9.053202 32 H 10.564513 10.560806 10.379196 5.886134 8.888014 33 H 10.134753 10.422267 10.292609 5.638333 8.185951 34 N 11.902094 12.077878 12.480833 7.641275 10.368798 35 H 10.005597 10.286601 10.978785 6.046479 8.594752 36 H 10.435113 10.422457 11.077160 6.287033 9.272581 37 H 12.454559 12.525973 12.768246 8.039130 10.916476 38 H 12.123780 12.422662 12.699534 7.873317 10.394941 16 17 18 19 20 16 N 0.000000 17 H 4.471703 0.000000 18 O 2.772865 2.633681 0.000000 19 H 0.995398 5.340298 3.767994 0.000000 20 C 1.399521 4.741854 2.382550 2.081660 0.000000 21 C 2.404261 3.981157 1.357121 3.302052 1.380867 22 C 3.678985 4.883720 2.350172 4.481037 2.406033 23 C 2.425160 6.114506 3.647083 2.624116 1.392606 24 C 4.159522 6.207754 3.606844 4.740318 2.760091 25 H 4.527486 4.745853 2.557657 5.401671 3.368895 26 C 3.686629 6.742043 4.122356 3.999622 2.402894 27 O 2.658116 6.937839 4.685588 2.322422 2.303349 28 H 5.234057 6.995740 4.472422 5.800468 3.834619 29 H 4.562500 7.813214 5.193493 4.711791 3.380356 30 C 4.055247 8.322899 5.999647 3.615143 3.632169 31 C 4.937686 9.119288 6.764150 4.502486 4.467858 32 H 4.565447 8.589610 6.165040 4.281306 3.910930 33 H 4.351345 8.749055 6.595958 3.713278 4.234263 34 N 6.318475 10.538068 8.150579 5.825708 5.844864 35 H 4.808817 9.032072 6.845993 4.261822 4.592303 36 H 5.013380 8.885835 6.440593 4.774626 4.306920 37 H 6.698519 10.807189 8.330206 6.292749 6.070642 38 H 6.565851 10.925773 8.632080 5.949425 6.269931 21 22 23 24 25 21 C 0.000000 22 C 1.383780 0.000000 23 C 2.398435 2.783596 0.000000 24 C 2.378670 1.379076 2.395124 0.000000 25 H 2.124256 1.073390 3.856757 2.150478 0.000000 26 C 2.765464 2.410781 1.384631 1.388456 3.393362 27 O 3.582198 4.129551 1.350979 3.672660 5.201480 28 H 3.353792 2.125588 3.365438 1.074547 2.478552 29 H 3.836754 3.374509 2.141658 2.132909 4.273090 30 C 4.806060 5.091428 2.418447 4.304428 6.152289 31 C 5.550724 5.703981 3.244074 4.802564 6.726139 32 H 4.903921 4.959354 2.610470 4.011509 5.973152 33 H 5.505835 5.949017 3.215493 5.266155 7.015506 34 N 6.901131 6.935951 4.558058 5.892406 7.932260 35 H 5.751553 6.096561 3.589702 5.376051 7.120937 36 H 5.187959 5.144666 3.072931 4.164696 6.104856 37 H 7.025940 6.900164 4.708310 5.740740 7.857368 38 H 7.429438 7.592878 5.045306 6.616642 8.621225 26 27 28 29 30 26 C 0.000000 27 O 2.437627 0.000000 28 H 2.131123 4.558199 0.000000 29 H 1.071498 2.733884 2.444546 0.000000 30 C 2.922069 1.411936 4.969967 2.667018 0.000000 31 C 3.475466 2.437421 5.324106 2.998641 1.526831 32 H 2.689798 2.063430 4.528445 2.221187 1.083979 33 H 3.908317 1.989210 5.970399 3.703366 1.082871 34 N 4.588540 3.732357 6.245183 3.865949 2.496981 35 H 4.098325 2.646495 6.000716 3.829107 2.135582 36 H 2.971850 2.716988 4.576848 2.438145 2.156654 37 H 4.496516 4.053894 5.959086 3.620423 2.740303 38 H 5.262996 4.020896 7.041605 4.612746 2.740368 31 32 33 34 35 31 C 0.000000 32 H 2.172234 0.000000 33 H 2.150082 1.746574 0.000000 34 N 1.450040 2.774926 2.760430 0.000000 35 H 1.083541 3.048637 2.467823 2.068819 0.000000 36 H 1.083339 2.534353 3.047467 2.065731 1.738424 37 H 2.047486 2.610848 3.097187 1.001438 2.921529 38 H 2.045677 3.100026 2.595301 1.001393 2.383467 36 37 38 36 H 0.000000 37 H 2.396078 0.000000 38 H 2.917329 1.617894 0.000000 Stoichiometry C14H16N4O4 Framework group C1[X(C14H16N4O4)] Deg. of freedom 108 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.963477 -0.261318 0.024741 2 6 0 5.449045 -0.248575 -1.409639 3 8 0 5.405203 0.903523 0.646865 4 7 0 1.541316 -1.664800 0.240165 5 6 0 1.413099 0.721746 0.019310 6 6 0 2.740164 0.791321 -0.000929 7 7 0 3.496098 -0.343881 0.105770 8 6 0 2.907573 -1.608082 0.182427 9 1 0 5.331336 -1.136965 0.532294 10 1 0 6.531903 -0.221812 -1.426123 11 1 0 5.109726 -1.142824 -1.917037 12 1 0 5.074463 0.623423 -1.934686 13 1 0 5.353145 0.800333 1.587844 14 6 0 0.836331 -0.591747 0.159576 15 8 0 3.606501 -2.583145 0.198480 16 7 0 -0.504118 -0.661616 0.217421 17 1 0 3.269979 1.718109 -0.081295 18 8 0 0.639490 1.847540 -0.074261 19 1 0 -0.930707 -1.557070 0.301088 20 6 0 -1.303624 0.483374 0.125504 21 6 0 -0.710690 1.722049 -0.019086 22 6 0 -1.475404 2.871969 -0.107085 23 6 0 -2.691588 0.384869 0.182117 24 6 0 -2.849065 2.763389 -0.051253 25 1 0 -0.983194 3.819171 -0.219796 26 6 0 -3.467255 1.527977 0.088058 27 8 0 -3.151089 -0.876863 0.330558 28 1 0 -3.454071 3.648270 -0.126113 29 1 0 -4.536907 1.469519 0.111198 30 6 0 -4.512988 -1.156434 0.576797 31 6 0 -5.309413 -1.306980 -0.717133 32 1 0 -4.949317 -0.406508 1.226596 33 1 0 -4.512904 -2.094208 1.118269 34 7 0 -6.697654 -1.674281 -0.515898 35 1 0 -4.835761 -2.066146 -1.328183 36 1 0 -5.278741 -0.385634 -1.286170 37 1 0 -7.191755 -0.990478 0.023690 38 1 0 -6.785495 -2.554923 -0.047345 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6801965 0.1270237 0.1102454 Standard basis: 6-31G(d) (6D, 7F) There are 362 symmetry adapted cartesian basis functions of A symmetry. There are 362 symmetry adapted basis functions of A symmetry. 362 basis functions, 680 primitive gaussians, 362 cartesian basis functions 80 alpha electrons 80 beta electrons nuclear repulsion energy 1789.3597996635 Hartrees. NAtoms= 38 NActive= 38 NUniq= 38 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 362 RedAO= T EigKep= 2.98D-04 NBF= 362 NBsUse= 362 1.00D-06 EigRej= -1.00D+00 NBFU= 362 Initial guess from the checkpoint file: "gau.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999999 -0.000230 0.000450 -0.001003 Ang= -0.13 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1056.70591718 A.U. after 13 cycles NFock= 13 Conv=0.93D-08 -V/T= 2.0014 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000551687 -0.001252319 -0.000582872 2 6 0.000157512 0.000261610 0.000372939 3 8 -0.000112380 0.000575966 0.000674605 4 7 0.000871895 0.000290464 0.000376687 5 6 0.000614898 0.000701758 0.000018379 6 6 0.001459971 -0.000407892 0.000727748 7 7 -0.000309280 0.000184083 -0.000626038 8 6 -0.001815145 -0.000198113 -0.000459322 9 1 -0.000352748 0.000341567 0.000192021 10 1 -0.000077608 -0.000138738 0.000196212 11 1 -0.000022926 -0.000101853 0.000118873 12 1 -0.000312413 -0.000191618 -0.000094266 13 1 -0.000239485 -0.000086070 -0.000436225 14 6 -0.000739916 -0.001380170 -0.000651787 15 8 0.001764808 0.000865332 0.000154891 16 7 -0.000474275 0.000797728 0.000229459 17 1 -0.000342931 -0.000032657 -0.000103302 18 8 0.000170999 -0.001258646 0.000593514 19 1 -0.000002688 -0.000051335 -0.000240956 20 6 0.000160457 -0.000228023 0.000109649 21 6 -0.000656287 0.000901793 -0.000470121 22 6 -0.000224733 -0.000169568 -0.000146408 23 6 -0.000490023 0.000829324 -0.000591589 24 6 -0.000519552 -0.000089129 0.000668366 25 1 0.000070346 0.000104388 -0.000099494 26 6 0.000669844 -0.000031990 0.000049560 27 8 -0.000088856 0.000217239 -0.000464390 28 1 0.000061040 0.000100031 -0.000146090 29 1 -0.000069799 0.000074329 -0.000461678 30 6 0.001039329 0.000147796 0.000592292 31 6 -0.000430402 0.000775439 -0.000152846 32 1 -0.000279687 -0.001217388 0.000066482 33 1 -0.000202669 0.000089627 0.000202847 34 7 0.000151821 -0.000173877 -0.000253392 35 1 0.000025059 -0.000134990 0.000184973 36 1 0.000028621 -0.000181224 0.000263209 37 1 -0.000141922 -0.000027828 0.000076032 38 1 0.000107440 0.000094955 0.000112037 ------------------------------------------------------------------- Cartesian Forces: Max 0.001815145 RMS 0.000525748 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002163137 RMS 0.000375925 Search for a local minimum. Step number 83 out of a maximum of 211 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 81 82 83 DE= -1.16D-04 DEPred=-8.91D-05 R= 1.30D+00 TightC=F SS= 1.41D+00 RLast= 3.45D-01 DXNew= 2.1928D+00 1.0363D+00 Trust test= 1.30D+00 RLast= 3.45D-01 DXMaxT set to 1.30D+00 ITU= 1 1 1 1 1 1 -1 0 1 1 -1 1 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 -1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 -1 0 1 1 1 1 0 1 1 1 1 ITU= 0 1 0 Eigenvalues --- 0.00050 0.00162 0.00292 0.00320 0.00360 Eigenvalues --- 0.00609 0.00852 0.00995 0.01196 0.01403 Eigenvalues --- 0.01485 0.01544 0.01658 0.01845 0.01951 Eigenvalues --- 0.02060 0.02196 0.02260 0.02316 0.02350 Eigenvalues --- 0.02411 0.02513 0.02687 0.02811 0.03492 Eigenvalues --- 0.03866 0.04072 0.05398 0.05523 0.05683 Eigenvalues --- 0.05723 0.05944 0.06649 0.07343 0.08244 Eigenvalues --- 0.08842 0.09775 0.12081 0.12779 0.14633 Eigenvalues --- 0.15314 0.15656 0.15761 0.15967 0.16014 Eigenvalues --- 0.16043 0.16059 0.16160 0.16175 0.16878 Eigenvalues --- 0.17703 0.19067 0.20903 0.21957 0.22068 Eigenvalues --- 0.22849 0.23572 0.23865 0.24252 0.24574 Eigenvalues --- 0.25058 0.25123 0.25509 0.25926 0.26115 Eigenvalues --- 0.27436 0.28768 0.29361 0.31588 0.32361 Eigenvalues --- 0.32652 0.33556 0.33669 0.33755 0.33889 Eigenvalues --- 0.33995 0.34042 0.34512 0.35476 0.36251 Eigenvalues --- 0.36459 0.37509 0.38381 0.38735 0.38952 Eigenvalues --- 0.39126 0.39460 0.39757 0.40531 0.41818 Eigenvalues --- 0.42762 0.42798 0.43238 0.43956 0.44694 Eigenvalues --- 0.45582 0.47802 0.50284 0.51551 0.53457 Eigenvalues --- 0.54714 0.54977 0.57314 0.57615 0.60178 Eigenvalues --- 0.64551 0.75526 1.17114 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 83 82 81 80 79 78 77 76 75 74 RFO step: Lambda=-1.72738363D-04. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. RFO-DIIS uses 5 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.07204 1.71298 -2.00000 -0.04439 0.25937 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.04968926 RMS(Int)= 0.00120431 Iteration 2 RMS(Cart)= 0.00236777 RMS(Int)= 0.00096836 Iteration 3 RMS(Cart)= 0.00000215 RMS(Int)= 0.00096836 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00096836 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86179 0.00059 0.00155 -0.00009 0.00146 2.86325 R2 2.63142 -0.00042 0.00093 -0.00080 0.00013 2.63154 R3 2.78155 0.00031 -0.00137 0.00076 -0.00061 2.78094 R4 2.03502 -0.00031 -0.00003 -0.00057 -0.00060 2.03442 R5 2.04717 0.00011 -0.00007 0.00014 0.00008 2.04724 R6 2.04604 -0.00006 0.00001 0.00019 0.00019 2.04623 R7 2.04960 0.00029 -0.00032 0.00037 0.00005 2.04966 R8 1.79156 0.00037 0.00005 0.00046 0.00051 1.79207 R9 2.58638 -0.00004 -0.00001 -0.00020 0.00007 2.58645 R10 2.43103 0.00083 0.00031 0.00041 0.00058 2.43161 R11 2.51152 0.00043 -0.00057 0.00052 -0.00033 2.51119 R12 2.72383 -0.00044 0.00024 -0.00021 -0.00046 2.72337 R13 2.58736 0.00076 -0.00028 0.00120 0.00002 2.58738 R14 2.58520 -0.00062 0.00027 -0.00049 -0.00008 2.58512 R15 2.02307 0.00011 0.00002 0.00020 0.00022 2.02328 R16 2.63916 0.00073 0.00016 0.00042 0.00101 2.64017 R17 2.26728 0.00189 0.00137 -0.00034 0.00103 2.26831 R18 2.53888 0.00071 -0.00294 0.00129 -0.00076 2.53811 R19 1.88103 0.00001 -0.00065 0.00038 -0.00027 1.88076 R20 2.64471 -0.00013 -0.00092 -0.00001 -0.00002 2.64469 R21 2.56459 0.00152 -0.00211 0.00258 -0.00040 2.56419 R22 2.60946 0.00019 0.00041 -0.00022 -0.00020 2.60926 R23 2.63164 0.00026 -0.00005 0.00054 0.00034 2.63198 R24 2.61497 0.00034 0.00048 0.00034 0.00055 2.61552 R25 2.60608 0.00011 -0.00006 -0.00029 -0.00020 2.60588 R26 2.02841 -0.00014 -0.00013 -0.00003 -0.00015 2.02826 R27 2.61657 -0.00031 -0.00004 -0.00054 -0.00031 2.61626 R28 2.55298 -0.00040 -0.00033 0.00003 -0.00031 2.55267 R29 2.62380 0.00024 -0.00011 0.00041 0.00072 2.62452 R30 2.03060 -0.00007 0.00001 -0.00009 -0.00009 2.03051 R31 2.02484 0.00024 0.00015 0.00004 0.00019 2.02503 R32 2.66817 -0.00111 -0.00136 -0.00005 -0.00141 2.66676 R33 2.88529 0.00048 0.00070 0.00039 0.00109 2.88638 R34 2.04842 0.00056 0.00027 0.00047 0.00074 2.04916 R35 2.04633 -0.00020 -0.00046 -0.00010 -0.00056 2.04577 R36 2.74018 -0.00011 -0.00005 -0.00026 -0.00031 2.73987 R37 2.04760 0.00009 0.00004 0.00013 0.00017 2.04777 R38 2.04721 0.00021 -0.00003 0.00011 0.00007 2.04729 R39 1.89244 0.00006 0.00002 -0.00006 -0.00004 1.89241 R40 1.89236 0.00007 -0.00001 -0.00001 -0.00001 1.89235 A1 1.89064 -0.00029 -0.00062 -0.00131 -0.00193 1.88871 A2 1.95224 0.00010 0.00267 -0.00178 0.00089 1.95312 A3 1.92168 0.00021 -0.00087 0.00148 0.00061 1.92229 A4 1.91619 -0.00025 -0.00017 -0.00051 -0.00068 1.91551 A5 1.94042 0.00035 0.00079 0.00194 0.00273 1.94315 A6 1.84313 -0.00011 -0.00177 0.00026 -0.00150 1.84163 A7 1.91253 0.00026 -0.00236 0.00203 -0.00033 1.91220 A8 1.91393 0.00027 0.00195 -0.00011 0.00184 1.91577 A9 1.93322 -0.00043 0.00089 -0.00136 -0.00048 1.93274 A10 1.90344 -0.00013 -0.00016 0.00013 -0.00003 1.90341 A11 1.89440 -0.00005 -0.00030 -0.00062 -0.00092 1.89348 A12 1.90597 0.00007 -0.00005 -0.00006 -0.00011 1.90586 A13 1.91237 0.00031 0.00062 -0.00025 0.00037 1.91274 A14 2.10580 0.00008 0.00121 -0.00034 0.00036 2.10616 A15 2.03615 0.00005 -0.00003 -0.00030 0.00040 2.03655 A16 2.11776 0.00002 -0.00201 0.00065 0.00117 2.11893 A17 2.12921 -0.00007 0.00250 -0.00034 -0.00152 2.12769 A18 2.10264 0.00021 0.00132 -0.00014 0.00051 2.10315 A19 2.14197 -0.00045 -0.00283 0.00038 -0.00214 2.13983 A20 2.03841 0.00024 0.00164 -0.00024 0.00171 2.04012 A21 2.09442 -0.00146 -0.00143 -0.00278 -0.00424 2.09019 A22 2.06451 0.00148 0.00272 0.00171 0.00439 2.06890 A23 2.12067 -0.00003 -0.00107 0.00014 -0.00088 2.11979 A24 2.04935 -0.00015 -0.00002 -0.00033 -0.00013 2.04922 A25 2.14990 -0.00054 -0.00079 -0.00034 -0.00125 2.14866 A26 2.08393 0.00070 0.00081 0.00067 0.00136 2.08529 A27 2.14948 -0.00015 -0.00123 0.00036 -0.00073 2.14875 A28 2.09519 -0.00016 -0.00004 -0.00070 0.00092 2.09610 A29 2.03847 0.00032 0.00124 0.00038 -0.00016 2.03831 A30 2.06916 0.00004 0.00259 0.00106 -0.00056 2.06859 A31 2.12303 0.00001 0.00483 -0.00023 -0.00173 2.12131 A32 2.09057 -0.00005 0.00448 -0.00034 -0.00008 2.09048 A33 2.07524 -0.00025 0.00374 0.00025 -0.00343 2.07181 A34 2.08916 0.00008 -0.00013 0.00098 -0.00085 2.08831 A35 2.10462 -0.00013 0.00006 -0.00136 0.00037 2.10499 A36 2.08940 0.00005 0.00007 0.00038 0.00048 2.08988 A37 2.11110 -0.00010 0.00379 -0.00099 -0.00070 2.11041 A38 2.06051 0.00017 -0.00308 0.00121 0.00067 2.06118 A39 2.11156 -0.00007 -0.00054 -0.00021 0.00000 2.11157 A40 2.07425 -0.00001 0.00046 -0.00006 -0.00023 2.07402 A41 2.07896 -0.00001 -0.00049 0.00008 -0.00010 2.07886 A42 2.12997 0.00002 0.00003 -0.00001 0.00033 2.13030 A43 2.09113 -0.00010 0.00014 -0.00037 -0.00063 2.09050 A44 1.99272 0.00048 0.00267 -0.00181 0.00105 1.99378 A45 2.19933 -0.00038 -0.00280 0.00218 -0.00043 2.19890 A46 2.11485 -0.00012 -0.00023 0.00010 -0.00008 2.11477 A47 2.08652 0.00020 0.00019 0.00039 0.00054 2.08706 A48 2.08177 -0.00007 0.00008 -0.00047 -0.00043 2.08134 A49 2.08514 0.00025 0.00012 0.00017 0.00047 2.08561 A50 2.10915 -0.00016 -0.00100 0.00092 -0.00017 2.10898 A51 2.08884 -0.00009 0.00090 -0.00107 -0.00027 2.08857 A52 2.13194 -0.00216 0.00150 -0.00300 -0.00149 2.13045 A53 1.95504 0.00059 0.00005 0.00153 0.00158 1.95663 A54 1.93459 -0.00103 -0.00025 -0.00276 -0.00301 1.93158 A55 1.83237 0.00016 -0.00041 0.00058 0.00017 1.83254 A56 1.94579 0.00033 -0.00160 0.00133 -0.00027 1.94552 A57 1.91602 -0.00033 0.00272 -0.00180 0.00091 1.91694 A58 1.87487 0.00026 -0.00037 0.00103 0.00066 1.87553 A59 1.98970 -0.00009 0.00094 -0.00049 0.00045 1.99014 A60 1.89545 -0.00001 -0.00015 -0.00051 -0.00067 1.89478 A61 1.92465 -0.00003 -0.00170 0.00102 -0.00068 1.92397 A62 1.89578 0.00009 -0.00008 0.00051 0.00043 1.89621 A63 1.89170 0.00015 0.00031 0.00058 0.00089 1.89260 A64 1.86218 -0.00012 0.00069 -0.00116 -0.00047 1.86171 A65 1.95431 0.00003 0.00023 0.00021 0.00044 1.95475 A66 1.95161 -0.00004 -0.00066 0.00086 0.00020 1.95181 A67 1.88083 0.00010 -0.00025 0.00106 0.00081 1.88164 D1 1.06118 0.00015 -0.00660 0.00274 -0.00386 1.05732 D2 -3.13325 0.00032 -0.00704 0.00408 -0.00296 -3.13621 D3 -1.02840 0.00031 -0.00527 0.00306 -0.00220 -1.03060 D4 -3.10773 -0.00029 -0.00554 0.00011 -0.00543 -3.11316 D5 -1.01898 -0.00012 -0.00598 0.00144 -0.00454 -1.02351 D6 1.08588 -0.00013 -0.00421 0.00043 -0.00378 1.08210 D7 -1.06408 -0.00022 -0.00664 0.00028 -0.00636 -1.07045 D8 1.02467 -0.00005 -0.00708 0.00161 -0.00547 1.01920 D9 3.12952 -0.00006 -0.00531 0.00060 -0.00471 3.12481 D10 -2.83711 -0.00033 -0.00235 -0.01903 -0.02138 -2.85849 D11 1.30966 -0.00012 -0.00514 -0.01568 -0.02083 1.28883 D12 -0.72340 -0.00004 -0.00334 -0.01685 -0.02019 -0.74359 D13 -1.45881 0.00041 0.01958 0.01269 0.03227 -1.42654 D14 1.59320 0.00031 0.02261 0.00106 0.02367 1.61687 D15 0.64060 -0.00005 0.02043 0.00953 0.02996 0.67057 D16 -2.59057 -0.00015 0.02346 -0.00209 0.02136 -2.56921 D17 2.73398 0.00017 0.02026 0.01171 0.03198 2.76596 D18 -0.49719 0.00007 0.02329 0.00009 0.02337 -0.47382 D19 0.05807 -0.00002 -0.00350 0.00756 0.00407 0.06214 D20 -3.08715 0.00007 -0.00639 0.00799 0.00162 -3.08554 D21 -0.01091 0.00007 0.00432 -0.00083 0.00349 -0.00741 D22 3.14140 -0.00019 0.00637 -0.00561 0.00083 -3.14095 D23 0.00180 0.00006 0.00630 0.00082 0.00717 0.00897 D24 -3.11970 0.00004 0.00008 0.00139 0.00153 -3.11817 D25 3.13138 0.00007 0.02348 0.00109 0.02456 -3.12724 D26 0.00988 0.00005 0.01726 0.00166 0.01892 0.02880 D27 -0.02067 -0.00010 -0.00569 -0.00359 -0.00932 -0.02999 D28 3.11053 0.00016 -0.00769 0.00103 -0.00673 3.10380 D29 3.13302 -0.00012 -0.02289 -0.00388 -0.02682 3.10620 D30 -0.01896 0.00014 -0.02489 0.00075 -0.02424 -0.04320 D31 -3.11674 -0.00007 0.09225 0.00694 0.09894 -3.01780 D32 0.01219 -0.00005 0.11030 0.00723 0.11726 0.12945 D33 3.09624 -0.00003 -0.00277 -0.00581 -0.00857 3.08767 D34 0.04717 -0.00000 -0.00607 0.00612 0.00002 0.04719 D35 -0.06429 -0.00002 0.00301 -0.00635 -0.00329 -0.06757 D36 -3.11335 0.00001 -0.00029 0.00559 0.00531 -3.10805 D37 -3.12764 0.00016 0.00134 0.00162 0.00298 -3.12466 D38 0.01744 0.00008 0.00411 0.00121 0.00534 0.02278 D39 -0.07704 -0.00001 0.00440 -0.01034 -0.00596 -0.08299 D40 3.06804 -0.00010 0.00718 -0.01076 -0.00359 3.06445 D41 -0.02512 0.00024 0.02374 0.01434 0.03790 0.01277 D42 -3.13515 0.00012 -0.07049 -0.00376 -0.07423 3.07380 D43 3.12652 -0.00001 0.02568 0.00986 0.03541 -3.12126 D44 0.01649 -0.00012 -0.06855 -0.00824 -0.07672 -0.06023 D45 -0.00801 0.00003 0.07712 0.00788 0.08494 0.07693 D46 3.13656 0.00004 0.07850 0.00680 0.08531 -3.06132 D47 -3.11765 -0.00009 -0.01807 -0.01046 -0.02856 3.13697 D48 0.02691 -0.00008 -0.01668 -0.01153 -0.02819 -0.00128 D49 -0.00281 -0.00005 -0.10229 -0.00778 -0.10983 -0.11264 D50 3.13478 -0.00000 -0.09098 -0.00601 -0.09676 3.03802 D51 0.00049 0.00007 0.01171 0.00053 0.01234 0.01283 D52 -3.13698 0.00002 0.00010 -0.00129 -0.00111 -3.13809 D53 3.13913 0.00006 0.01034 0.00159 0.01198 -3.13208 D54 0.00166 0.00001 -0.00126 -0.00023 -0.00147 0.00018 D55 -3.14032 -0.00009 0.00073 0.00012 0.00079 -3.13953 D56 0.00188 -0.00016 0.00604 -0.00135 0.00463 0.00651 D57 0.00425 -0.00009 0.00211 -0.00095 0.00116 0.00541 D58 -3.13673 -0.00015 0.00742 -0.00242 0.00500 -3.13173 D59 -3.14031 -0.00005 -0.01265 -0.00121 -0.01384 3.12904 D60 0.00483 -0.00008 -0.01037 -0.00186 -0.01221 -0.00738 D61 -0.00272 -0.00001 -0.00129 0.00056 -0.00076 -0.00348 D62 -3.14076 -0.00003 0.00099 -0.00010 0.00087 -3.13989 D63 -0.00214 0.00008 0.00304 0.00029 0.00335 0.00121 D64 -3.13341 -0.00011 0.00044 -0.00177 -0.00132 -3.13473 D65 3.13580 0.00010 0.00069 0.00097 0.00167 3.13747 D66 0.00452 -0.00008 -0.00190 -0.00110 -0.00300 0.00152 D67 -0.00897 0.00015 -0.00041 0.00178 0.00135 -0.00761 D68 3.12143 0.00020 0.00147 0.00400 0.00547 3.12690 D69 3.13194 0.00023 -0.00638 0.00344 -0.00297 3.12897 D70 -0.02085 0.00028 -0.00450 0.00566 0.00114 -0.01971 D71 2.99860 0.00032 0.04353 0.01318 0.05671 3.05531 D72 -0.14234 0.00024 0.04921 0.01160 0.06082 -0.08151 D73 0.00799 -0.00015 -0.00220 -0.00146 -0.00366 0.00433 D74 -3.12254 -0.00020 -0.00404 -0.00367 -0.00772 -3.13026 D75 3.13929 0.00003 0.00039 0.00061 0.00100 3.14030 D76 0.00876 -0.00002 -0.00145 -0.00160 -0.00306 0.00570 D77 1.54136 0.00008 -0.04167 0.00398 -0.03770 1.50367 D78 -0.64411 -0.00001 -0.03942 0.00319 -0.03623 -0.68034 D79 -2.66337 0.00009 -0.03863 0.00298 -0.03565 -2.69902 D80 3.08033 0.00030 0.00474 -0.00098 0.00377 3.08410 D81 0.96428 0.00026 0.00432 -0.00092 0.00340 0.96769 D82 -1.07043 0.00042 0.00453 0.00020 0.00474 -1.06569 D83 -1.02357 -0.00036 0.00323 -0.00244 0.00079 -1.02278 D84 -3.13962 -0.00041 0.00281 -0.00239 0.00043 -3.13919 D85 1.10885 -0.00025 0.00302 -0.00126 0.00176 1.11061 D86 1.05187 -0.00004 0.00352 -0.00148 0.00203 1.05391 D87 -1.06417 -0.00009 0.00310 -0.00143 0.00167 -1.06250 D88 -3.09889 0.00007 0.00331 -0.00030 0.00301 -3.09588 D89 1.05373 0.00007 0.00193 0.00167 0.00360 1.05733 D90 -1.05915 -0.00006 0.00256 -0.00046 0.00210 -1.05705 D91 -3.11359 0.00006 0.00230 0.00105 0.00335 -3.11024 D92 1.05672 -0.00007 0.00293 -0.00108 0.00185 1.05857 D93 -1.09670 0.00006 0.00325 0.00025 0.00350 -1.09320 D94 3.07361 -0.00007 0.00387 -0.00187 0.00200 3.07561 Item Value Threshold Converged? Maximum Force 0.002163 0.000450 NO RMS Force 0.000376 0.000300 NO Maximum Displacement 0.275231 0.001800 NO RMS Displacement 0.049763 0.001200 NO Predicted change in Energy=-8.041177D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 6.970147 -5.657878 2.690871 2 6 0 7.015679 -5.714349 4.204299 3 8 0 6.556457 -6.901818 2.221112 4 7 0 5.692108 -2.384747 1.509144 5 6 0 3.861572 -3.914729 1.768113 6 6 0 4.709740 -4.866262 2.143715 7 7 0 6.052668 -4.613613 2.207778 8 6 0 6.569339 -3.343932 1.937792 9 1 0 7.938103 -5.393915 2.300508 10 1 0 7.721722 -6.473851 4.517851 11 1 0 7.330071 -4.755564 4.597214 12 1 0 6.040568 -5.963193 4.608855 13 1 0 6.756438 -6.975336 1.297035 14 6 0 4.432522 -2.635497 1.429766 15 8 0 7.743642 -3.141210 2.081769 16 7 0 3.582053 -1.685844 1.006910 17 1 0 4.390802 -5.856831 2.395505 18 8 0 2.512550 -4.142368 1.713470 19 1 0 3.950891 -0.798004 0.749545 20 6 0 2.218622 -1.949061 0.832565 21 6 0 1.710666 -3.183565 1.185375 22 6 0 0.367630 -3.474881 1.020916 23 6 0 1.371135 -0.978885 0.303064 24 6 0 -0.463953 -2.506278 0.499533 25 1 0 0.004666 -4.443671 1.306738 26 6 0 0.024668 -1.256859 0.140281 27 8 0 1.986077 0.181335 -0.013862 28 1 0 -1.509844 -2.717381 0.372650 29 1 0 -0.645012 -0.518457 -0.252926 30 6 0 1.306368 1.238609 -0.655443 31 6 0 0.592134 2.150717 0.339999 32 1 0 0.622049 0.855243 -1.404172 33 1 0 2.077663 1.793612 -1.174138 34 7 0 -0.057705 3.294900 -0.268851 35 1 0 1.316843 2.507649 1.062255 36 1 0 -0.150293 1.590505 0.895582 37 1 0 -0.760933 3.020650 -0.926952 38 1 0 0.596147 3.883762 -0.746864 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515166 0.000000 3 O 1.392552 2.356693 0.000000 4 N 3.707189 4.483520 4.653808 0.000000 5 C 3.681479 4.372874 4.048496 2.399743 0.000000 6 C 2.456720 3.206651 2.749517 2.743291 1.328865 7 N 1.471610 2.474895 2.343046 2.363459 2.341505 8 C 2.466195 3.309857 3.569172 1.368689 2.772472 9 H 1.076568 2.139618 2.046709 3.837427 4.369158 10 H 2.137413 1.083354 2.610749 5.467397 5.386179 11 H 2.139594 1.082818 3.294048 4.223728 4.554263 12 H 2.153136 1.084633 2.616959 4.747095 4.124809 13 H 1.929805 3.179541 0.948323 4.717128 4.239042 14 C 4.143031 4.883653 4.831027 1.286753 1.441144 15 O 2.702391 3.414104 3.946010 2.260295 3.970791 16 N 5.485614 6.184007 6.125990 2.278823 2.371811 17 H 2.603813 3.190927 2.410908 3.812400 2.108427 18 O 4.808560 5.380848 4.921936 3.638759 1.369185 19 H 6.041773 6.745272 6.797869 2.475192 3.280157 20 C 6.307583 6.968338 6.728646 3.565485 2.727340 21 C 6.004239 6.607718 6.195147 4.073674 2.345332 22 C 7.151744 7.703615 7.175371 5.456814 3.599916 23 C 7.677469 8.336974 8.102321 4.701264 4.119202 24 C 8.366623 8.942142 8.459951 6.239485 4.722626 25 H 7.204723 7.691864 7.057233 6.052035 3.920251 26 C 8.608958 9.233618 8.880298 5.938501 4.943272 27 O 8.139591 8.823200 8.720926 4.758044 4.844652 28 H 9.269893 9.815696 9.273163 7.298656 5.677418 29 H 9.647292 10.273769 9.936263 6.837179 5.994044 30 C 9.530883 10.225309 10.104680 6.086777 6.241761 31 C 10.352767 10.865266 11.002733 6.924382 7.036929 32 H 9.974390 10.746766 10.417863 6.685090 6.581073 33 H 9.715935 10.472873 10.353639 6.141897 6.665158 34 N 11.760225 12.296683 12.406455 8.275265 8.455100 35 H 10.064196 10.485724 10.832108 6.578616 6.944120 36 H 10.318080 10.754518 10.902160 7.093147 6.867603 37 H 12.172719 12.771282 12.724381 8.763254 8.759589 38 H 11.978680 12.563762 12.675287 8.387645 8.820689 6 7 8 9 10 6 C 0.000000 7 N 1.367987 0.000000 8 C 2.412053 1.397116 0.000000 9 H 3.274954 2.042629 2.491487 0.000000 10 H 4.158474 3.403332 4.216762 2.475822 0.000000 11 H 3.591386 2.713174 3.105471 2.460093 1.764143 12 H 3.008534 2.754393 3.778188 3.041904 1.759356 13 H 3.058436 2.627257 3.692244 2.214538 3.399547 14 C 2.358577 2.672661 2.307804 4.544905 5.923519 15 O 3.490588 2.245717 1.200339 2.271638 4.128131 16 N 3.560768 4.014705 3.541140 5.865011 7.237996 17 H 1.070675 2.083898 3.357110 3.578639 3.997511 18 O 2.353036 3.605391 4.140695 5.598893 6.358919 19 H 4.366954 4.593776 3.840566 6.278991 7.786818 20 C 4.053991 4.867335 4.700631 6.836251 8.021170 21 C 3.569920 4.684370 4.919203 6.701503 7.619986 22 C 4.695800 5.918192 6.270486 7.914044 8.677848 23 C 5.444812 6.225426 5.940296 8.161332 9.396225 24 C 5.919456 7.058705 7.227548 9.065125 9.944536 25 H 4.797586 6.117113 6.685999 8.051705 8.601502 26 C 6.244313 7.202717 7.100679 9.187179 10.277392 27 O 6.127945 6.668161 6.102684 8.477401 9.885624 28 H 6.814513 8.009680 8.253208 10.007206 10.794239 29 H 7.302100 8.227046 8.051672 10.196077 11.323837 30 C 7.529122 8.060639 7.444690 9.834019 11.287240 31 C 8.333431 8.891692 8.274726 10.711131 11.944399 32 H 7.876061 8.511532 8.010746 10.310250 11.797938 33 H 7.892396 8.263810 7.500242 9.903457 11.515429 34 N 9.754670 10.296356 9.636446 12.084290 13.373875 35 H 8.188765 8.628593 7.911781 10.383114 11.559886 36 H 8.177261 8.870719 8.401686 10.778594 11.837369 37 H 10.077730 10.702040 10.121638 12.525758 13.847270 38 H 10.091581 10.521830 9.753254 12.217449 13.629790 11 12 13 14 15 11 H 0.000000 12 H 1.766726 0.000000 13 H 4.018411 3.536249 0.000000 14 C 4.787819 4.875037 4.924673 0.000000 15 O 3.017390 4.153337 4.036199 3.412385 0.000000 16 N 6.030018 6.108521 6.175728 1.343110 4.537867 17 H 3.834008 2.762600 2.837944 3.363240 4.326033 18 O 5.648053 4.913814 5.119542 2.457120 5.338754 19 H 6.471916 6.777920 6.806634 2.017684 4.652999 20 C 6.940890 6.706780 6.787558 2.393574 5.788573 21 C 6.759405 6.180178 6.312671 2.787222 6.099354 22 C 7.931308 7.158717 7.290150 4.170739 7.459377 23 C 8.259053 8.073833 8.120769 3.658676 6.960481 24 C 9.088295 8.434784 8.528923 4.985730 8.382794 25 H 8.036546 7.045924 7.210814 4.784405 7.885989 26 C 9.245221 8.849226 8.908186 4.795059 8.179409 27 O 8.613552 8.692735 8.700157 4.000462 6.969974 28 H 10.007260 9.246051 9.344308 6.036217 9.419540 29 H 10.250800 9.898437 9.943597 5.752796 9.093908 30 C 9.990271 10.099081 10.049096 5.397187 8.253099 31 C 10.546109 10.665088 11.054384 6.232497 9.065447 32 H 10.606383 10.583379 10.307531 5.893740 8.879218 33 H 10.187641 10.455413 10.241684 5.651786 8.188817 34 N 11.961096 12.111699 12.424263 7.630010 10.383158 35 H 10.070209 10.327009 10.934866 6.024489 8.617004 36 H 10.484776 10.448613 11.010800 6.256727 9.279568 37 H 12.508008 12.554482 12.703413 8.032316 10.924684 38 H 12.187816 12.461459 12.650956 7.871227 10.413361 16 17 18 19 20 16 N 0.000000 17 H 4.469833 0.000000 18 O 2.770844 2.632942 0.000000 19 H 0.995257 5.338017 3.765999 0.000000 20 C 1.399509 4.736223 2.381802 2.081485 0.000000 21 C 2.403563 3.974153 1.356910 3.301433 1.380759 22 C 3.678773 4.873303 2.350712 4.480968 2.406195 23 C 2.425562 6.106640 3.646875 2.624349 1.392784 24 C 4.159413 6.195931 3.606938 4.740418 2.760002 25 H 4.526943 4.735042 2.558456 5.401300 3.368905 26 C 3.686471 6.731189 4.121971 3.999623 2.402465 27 O 2.659976 6.931609 4.685644 2.324304 2.304149 28 H 5.233907 6.983245 4.473035 5.800491 3.834488 29 H 4.562682 7.802041 5.193231 4.712264 3.380136 30 C 4.061352 8.316687 6.001795 3.621504 3.634228 31 C 4.909540 9.098121 6.721409 4.488200 4.438047 32 H 4.586072 8.584461 6.186259 4.295685 3.926341 33 H 4.373417 8.753413 6.615382 3.731758 4.249039 34 N 6.299462 10.518659 8.114726 5.818750 5.821848 35 H 4.766510 9.010621 6.787969 4.238318 4.552826 36 H 4.967621 8.850657 6.373814 4.748265 4.259608 37 H 6.689726 10.788362 8.306404 6.292381 6.055714 38 H 6.558343 10.915724 8.610726 5.950839 6.256903 21 22 23 24 25 21 C 0.000000 22 C 1.384072 0.000000 23 C 2.398827 2.784301 0.000000 24 C 2.378669 1.378972 2.395638 0.000000 25 H 2.124389 1.073308 3.857375 2.150506 0.000000 26 C 2.765322 2.410967 1.384464 1.388834 3.393640 27 O 3.582817 4.130140 1.350817 3.672804 5.201986 28 H 3.354033 2.125786 3.365598 1.074501 2.479182 29 H 3.836761 3.374695 2.141487 2.133169 4.273399 30 C 4.807046 5.090030 2.416653 4.300255 6.150845 31 C 5.515464 5.671103 3.225308 4.777905 6.690714 32 H 4.919635 4.969482 2.615303 4.012894 5.984036 33 H 5.520352 5.958146 3.219946 5.267832 7.025366 34 N 6.871130 6.904662 4.542457 5.865929 7.897586 35 H 5.706152 6.057506 3.568646 5.350454 7.078307 36 H 5.132144 5.093338 3.044271 4.127817 6.050153 37 H 7.004499 6.874574 4.696268 5.715767 7.828895 38 H 7.410992 7.571452 5.034708 6.596206 8.597283 26 27 28 29 30 26 C 0.000000 27 O 2.437066 0.000000 28 H 2.131161 4.557786 0.000000 29 H 1.071597 2.733038 2.444288 0.000000 30 C 2.916041 1.411190 4.963656 2.656537 0.000000 31 C 3.460271 2.438598 5.302617 3.001096 1.527408 32 H 2.683873 2.060991 4.523904 2.194963 1.084370 33 H 3.904851 1.988484 5.967564 3.688802 1.082575 34 N 4.570852 3.733143 6.218340 3.858352 2.497696 35 H 4.085495 2.649082 5.980522 3.838736 2.135663 36 H 2.951029 2.716049 4.547496 2.451844 2.156703 37 H 4.478084 4.054813 5.930837 3.604584 2.742831 38 H 5.247818 4.022084 7.018803 4.600433 2.740365 31 32 33 34 35 31 C 0.000000 32 H 2.172850 0.000000 33 H 2.151031 1.747073 0.000000 34 N 1.449878 2.775419 2.762826 0.000000 35 H 1.083632 3.049007 2.467823 2.069056 0.000000 36 H 1.083377 2.534954 3.047750 2.066262 1.738223 37 H 2.047618 2.613306 3.102314 1.001419 2.921861 38 H 2.045661 3.099137 2.597340 1.001387 2.384533 36 37 38 36 H 0.000000 37 H 2.395793 0.000000 38 H 2.917846 1.618351 0.000000 Stoichiometry C14H16N4O4 Framework group C1[X(C14H16N4O4)] Deg. of freedom 108 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.962242 -0.247721 0.067922 2 6 0 5.481380 -0.195627 -1.354579 3 8 0 5.378900 0.906688 0.725901 4 7 0 1.543121 -1.674766 0.195976 5 6 0 1.409058 0.709251 -0.043313 6 6 0 2.735499 0.786296 -0.020944 7 7 0 3.494485 -0.343856 0.113544 8 6 0 2.910183 -1.611431 0.174995 9 1 0 5.324357 -1.132757 0.562475 10 1 0 6.563899 -0.154370 -1.344351 11 1 0 5.166386 -1.081320 -1.892001 12 1 0 5.108471 0.684287 -1.867529 13 1 0 5.288893 0.788890 1.662564 14 6 0 0.834767 -0.605636 0.091432 15 8 0 3.612282 -2.584281 0.212877 16 7 0 -0.506028 -0.681122 0.114156 17 1 0 3.260616 1.716626 -0.092236 18 8 0 0.631924 1.826436 -0.193734 19 1 0 -0.929897 -1.574882 0.223992 20 6 0 -1.304610 0.467769 0.083471 21 6 0 -0.713421 1.706877 -0.063510 22 6 0 -1.476343 2.861312 -0.093264 23 6 0 -2.688920 0.372586 0.203775 24 6 0 -2.846404 2.756171 0.022666 25 1 0 -0.985577 3.808634 -0.210402 26 6 0 -3.462643 1.520133 0.168682 27 8 0 -3.146981 -0.889291 0.353955 28 1 0 -3.450778 3.644148 -0.005289 29 1 0 -4.530033 1.465504 0.246231 30 6 0 -4.509551 -1.168251 0.592793 31 6 0 -5.310791 -1.272224 -0.703424 32 1 0 -4.938104 -0.434581 1.266535 33 1 0 -4.514626 -2.121858 1.105215 34 7 0 -6.701843 -1.632528 -0.510287 35 1 0 -4.844968 -2.016805 -1.338141 36 1 0 -5.271678 -0.334383 -1.244377 37 1 0 -7.189636 -0.959428 0.048133 38 1 0 -6.797156 -2.525258 -0.066749 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6858253 0.1270399 0.1103905 Standard basis: 6-31G(d) (6D, 7F) There are 362 symmetry adapted cartesian basis functions of A symmetry. There are 362 symmetry adapted basis functions of A symmetry. 362 basis functions, 680 primitive gaussians, 362 cartesian basis functions 80 alpha electrons 80 beta electrons nuclear repulsion energy 1789.9715679817 Hartrees. NAtoms= 38 NActive= 38 NUniq= 38 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 362 RedAO= T EigKep= 2.98D-04 NBF= 362 NBsUse= 362 1.00D-06 EigRej= -1.00D+00 NBFU= 362 Initial guess from the checkpoint file: "gau.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999994 -0.003402 0.000296 -0.000211 Ang= -0.39 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1056.70599203 A.U. after 13 cycles NFock= 13 Conv=0.61D-08 -V/T= 2.0014 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000415353 -0.000793055 -0.000387770 2 6 0.000125702 0.000071495 0.000045316 3 8 0.000008059 0.000546271 0.000446767 4 7 0.000447204 0.000157072 0.000016939 5 6 0.000450754 0.000535610 0.000020777 6 6 0.001015424 -0.000364190 0.000534476 7 7 -0.000397292 0.000193221 -0.000368520 8 6 -0.000610375 0.000073009 -0.000203982 9 1 -0.000138815 0.000086072 0.000044972 10 1 -0.000057970 -0.000071166 0.000156081 11 1 -0.000053747 -0.000053653 -0.000006645 12 1 -0.000257549 -0.000121515 -0.000011989 13 1 -0.000135957 -0.000012228 -0.000168319 14 6 0.000150899 -0.001403934 0.000199413 15 8 0.000607543 0.000312618 0.000128596 16 7 -0.000593839 0.000913432 -0.000040665 17 1 -0.000114209 -0.000038710 -0.000008769 18 8 0.000580729 -0.001339514 0.000473229 19 1 0.000051768 0.000121125 -0.000311052 20 6 0.000150576 -0.000136843 0.000095921 21 6 -0.001433380 0.001138298 -0.000524505 22 6 -0.000065148 -0.000024144 -0.000068090 23 6 -0.000611402 0.000593179 -0.000788794 24 6 -0.000325132 0.000050234 0.000293874 25 1 0.000025430 0.000060960 -0.000060602 26 6 0.000359369 -0.000233950 0.000122525 27 8 0.000429552 0.000097604 0.000012521 28 1 0.000029241 0.000075180 -0.000071041 29 1 -0.000087292 -0.000093361 -0.000179351 30 6 0.000209065 -0.000012949 0.000291584 31 6 -0.000146619 0.000475613 -0.000097125 32 1 -0.000062379 -0.000635000 -0.000015745 33 1 -0.000078919 0.000058926 0.000173092 34 7 0.000142689 -0.000178674 -0.000178457 35 1 -0.000001789 -0.000060078 0.000138338 36 1 -0.000008743 -0.000034016 0.000171010 37 1 -0.000079120 -0.000028056 0.000048040 38 1 0.000060318 0.000075118 0.000077951 ------------------------------------------------------------------- Cartesian Forces: Max 0.001433380 RMS 0.000391328 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001939282 RMS 0.000258400 Search for a local minimum. Step number 84 out of a maximum of 211 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 83 84 DE= -7.48D-05 DEPred=-8.04D-05 R= 9.31D-01 TightC=F SS= 1.41D+00 RLast= 3.10D-01 DXNew= 2.1928D+00 9.2877D-01 Trust test= 9.31D-01 RLast= 3.10D-01 DXMaxT set to 1.30D+00 ITU= 1 1 1 1 1 1 1 -1 0 1 1 -1 1 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 -1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 -1 0 1 1 1 1 0 1 1 1 ITU= 1 0 1 0 Eigenvalues --- 0.00069 0.00165 0.00291 0.00303 0.00330 Eigenvalues --- 0.00590 0.00851 0.00963 0.01187 0.01388 Eigenvalues --- 0.01481 0.01546 0.01656 0.01850 0.01951 Eigenvalues --- 0.02062 0.02192 0.02261 0.02316 0.02348 Eigenvalues --- 0.02404 0.02524 0.02689 0.02810 0.03474 Eigenvalues --- 0.03851 0.04070 0.05394 0.05520 0.05680 Eigenvalues --- 0.05715 0.05916 0.06622 0.07127 0.08220 Eigenvalues --- 0.08824 0.09775 0.12083 0.12778 0.14569 Eigenvalues --- 0.15266 0.15651 0.15753 0.15965 0.16012 Eigenvalues --- 0.16039 0.16059 0.16160 0.16189 0.16840 Eigenvalues --- 0.17731 0.19055 0.20919 0.21952 0.22066 Eigenvalues --- 0.22858 0.23569 0.23841 0.24207 0.24567 Eigenvalues --- 0.24980 0.25105 0.25414 0.25955 0.26108 Eigenvalues --- 0.27621 0.28716 0.29362 0.31314 0.32170 Eigenvalues --- 0.32816 0.33561 0.33666 0.33754 0.33889 Eigenvalues --- 0.33991 0.34067 0.34446 0.35471 0.36204 Eigenvalues --- 0.36499 0.37573 0.38439 0.38739 0.38949 Eigenvalues --- 0.39126 0.39417 0.39506 0.40947 0.41520 Eigenvalues --- 0.42792 0.42826 0.43225 0.44084 0.44792 Eigenvalues --- 0.44936 0.47512 0.50891 0.51442 0.52748 Eigenvalues --- 0.54635 0.54985 0.56411 0.57406 0.57812 Eigenvalues --- 0.64945 0.75559 1.17851 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 84 83 82 81 80 79 78 77 76 75 RFO step: Lambda=-5.17901577D-05. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. RFO-DIIS uses 6 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.14141 -0.16916 0.71411 -2.00000 0.81908 RFO-DIIS coefs: 0.49457 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.01997960 RMS(Int)= 0.00085676 Iteration 2 RMS(Cart)= 0.00038528 RMS(Int)= 0.00084185 Iteration 3 RMS(Cart)= 0.00000017 RMS(Int)= 0.00084185 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86325 0.00018 0.00034 0.00066 0.00100 2.86425 R2 2.63154 -0.00053 -0.00121 -0.00035 -0.00156 2.62998 R3 2.78094 0.00023 0.00071 -0.00001 0.00070 2.78164 R4 2.03442 -0.00012 -0.00028 -0.00019 -0.00047 2.03395 R5 2.04724 0.00006 0.00001 0.00000 0.00001 2.04725 R6 2.04623 -0.00007 -0.00010 0.00007 -0.00003 2.04620 R7 2.04966 0.00025 0.00045 0.00018 0.00063 2.05029 R8 1.79207 0.00014 0.00014 0.00011 0.00025 1.79232 R9 2.58645 -0.00004 -0.00014 0.00041 -0.00001 2.58644 R10 2.43161 0.00044 0.00058 -0.00031 0.00042 2.43204 R11 2.51119 0.00048 0.00026 0.00031 0.00084 2.51203 R12 2.72337 -0.00026 -0.00082 -0.00061 -0.00093 2.72244 R13 2.58738 0.00078 0.00077 0.00066 0.00221 2.58960 R14 2.58512 -0.00042 -0.00041 -0.00078 -0.00134 2.58378 R15 2.02328 0.00007 0.00008 0.00014 0.00022 2.02350 R16 2.64017 0.00035 0.00069 0.00050 0.00076 2.64093 R17 2.26831 0.00066 0.00074 0.00038 0.00112 2.26943 R18 2.53811 0.00120 0.00155 0.00243 0.00323 2.54134 R19 1.88076 0.00021 0.00028 0.00031 0.00059 1.88135 R20 2.64469 0.00014 0.00057 0.00087 0.00065 2.64534 R21 2.56419 0.00194 0.00167 0.00283 0.00524 2.56943 R22 2.60926 0.00014 -0.00040 0.00041 0.00037 2.60963 R23 2.63198 0.00014 0.00008 0.00046 0.00069 2.63268 R24 2.61552 0.00014 0.00021 -0.00025 0.00022 2.61574 R25 2.60588 0.00007 0.00006 0.00014 0.00004 2.60592 R26 2.02826 -0.00008 -0.00010 -0.00010 -0.00019 2.02806 R27 2.61626 -0.00005 -0.00017 -0.00030 -0.00073 2.61553 R28 2.55267 -0.00014 0.00014 -0.00044 -0.00029 2.55238 R29 2.62452 0.00003 0.00074 -0.00024 0.00009 2.62461 R30 2.03051 -0.00003 -0.00009 -0.00001 -0.00010 2.03041 R31 2.02503 0.00006 0.00019 0.00007 0.00025 2.02528 R32 2.66676 -0.00055 0.00024 -0.00127 -0.00103 2.66573 R33 2.88638 0.00027 0.00028 0.00063 0.00091 2.88729 R34 2.04916 0.00027 0.00002 0.00067 0.00069 2.04985 R35 2.04577 -0.00011 0.00008 -0.00048 -0.00040 2.04538 R36 2.73987 -0.00014 -0.00038 -0.00049 -0.00087 2.73900 R37 2.04777 0.00007 0.00010 0.00018 0.00028 2.04804 R38 2.04729 0.00011 0.00040 -0.00013 0.00027 2.04756 R39 1.89241 0.00003 -0.00004 -0.00008 -0.00012 1.89228 R40 1.89235 0.00005 0.00001 -0.00011 -0.00010 1.89225 A1 1.88871 -0.00016 -0.00209 -0.00069 -0.00278 1.88593 A2 1.95312 -0.00008 -0.00063 0.00007 -0.00057 1.95256 A3 1.92229 0.00019 0.00147 0.00110 0.00257 1.92486 A4 1.91551 -0.00011 -0.00049 -0.00060 -0.00108 1.91443 A5 1.94315 0.00014 0.00162 0.00101 0.00263 1.94578 A6 1.84163 0.00002 0.00022 -0.00085 -0.00064 1.84099 A7 1.91220 0.00024 0.00066 0.00069 0.00135 1.91355 A8 1.91577 0.00004 0.00080 0.00067 0.00147 1.91723 A9 1.93274 -0.00023 -0.00105 -0.00071 -0.00176 1.93098 A10 1.90341 -0.00005 0.00029 0.00017 0.00046 1.90387 A11 1.89348 -0.00006 -0.00065 -0.00050 -0.00115 1.89233 A12 1.90586 0.00006 -0.00005 -0.00032 -0.00036 1.90550 A13 1.91274 0.00012 0.00024 0.00085 0.00108 1.91382 A14 2.10616 0.00000 -0.00036 -0.00055 -0.00035 2.10580 A15 2.03655 -0.00010 0.00030 -0.00019 -0.00055 2.03600 A16 2.11893 0.00018 0.00236 0.00229 0.00216 2.12110 A17 2.12769 -0.00008 -0.00301 -0.00214 -0.00165 2.12605 A18 2.10315 0.00007 -0.00021 -0.00023 0.00024 2.10340 A19 2.13983 -0.00014 -0.00101 -0.00013 -0.00144 2.13839 A20 2.04012 0.00007 0.00108 0.00041 0.00119 2.04131 A21 2.09019 -0.00085 -0.00230 -0.00266 -0.00494 2.08525 A22 2.06890 0.00075 0.00218 0.00186 0.00404 2.07293 A23 2.11979 0.00010 -0.00003 0.00024 0.00016 2.11995 A24 2.04922 -0.00011 0.00016 -0.00044 -0.00047 2.04875 A25 2.14866 -0.00015 -0.00056 0.00018 -0.00028 2.14838 A26 2.08529 0.00026 0.00039 0.00025 0.00075 2.08604 A27 2.14875 0.00004 0.00016 0.00061 0.00060 2.14934 A28 2.09610 -0.00020 0.00099 0.00018 -0.00055 2.09555 A29 2.03831 0.00015 -0.00114 -0.00078 -0.00004 2.03827 A30 2.06859 0.00003 -0.00213 -0.00182 -0.00134 2.06725 A31 2.12131 0.00007 -0.00464 -0.00199 -0.00161 2.11970 A32 2.09048 -0.00010 -0.00341 -0.00197 -0.00272 2.08777 A33 2.07181 0.00000 -0.00589 -0.00265 -0.00156 2.07025 A34 2.08831 0.00018 -0.00070 -0.00072 0.00034 2.08865 A35 2.10499 -0.00020 0.00025 0.00063 -0.00081 2.10419 A36 2.08988 0.00003 0.00046 0.00009 0.00047 2.09035 A37 2.11041 -0.00032 -0.00339 -0.00258 -0.00266 2.10775 A38 2.06118 0.00032 0.00293 0.00207 0.00256 2.06374 A39 2.11157 -0.00001 0.00030 0.00046 0.00006 2.11163 A40 2.07402 -0.00002 -0.00039 -0.00059 -0.00038 2.07364 A41 2.07886 0.00002 0.00018 0.00053 0.00041 2.07927 A42 2.13030 -0.00000 0.00021 0.00006 -0.00003 2.13026 A43 2.09050 -0.00013 -0.00071 -0.00087 -0.00116 2.08934 A44 1.99378 -0.00028 -0.00119 0.00036 -0.00098 1.99280 A45 2.19890 0.00040 0.00181 0.00050 0.00215 2.20105 A46 2.11477 -0.00006 -0.00020 0.00009 -0.00018 2.11459 A47 2.08706 0.00012 0.00047 0.00057 0.00106 2.08813 A48 2.08134 -0.00006 -0.00026 -0.00064 -0.00087 2.08047 A49 2.08561 0.00019 0.00054 0.00083 0.00119 2.08681 A50 2.10898 0.00002 0.00021 0.00035 0.00065 2.10963 A51 2.08857 -0.00021 -0.00075 -0.00117 -0.00183 2.08674 A52 2.13045 -0.00109 -0.00301 -0.00112 -0.00413 2.12632 A53 1.95663 0.00046 -0.00069 0.00312 0.00244 1.95907 A54 1.93158 -0.00059 -0.00232 -0.00152 -0.00384 1.92773 A55 1.83254 0.00000 0.00183 -0.00152 0.00032 1.83286 A56 1.94552 0.00025 0.00121 -0.00007 0.00115 1.94667 A57 1.91694 -0.00029 -0.00089 -0.00033 -0.00123 1.91571 A58 1.87553 0.00015 0.00094 0.00012 0.00106 1.87659 A59 1.99014 -0.00019 -0.00016 -0.00064 -0.00080 1.98934 A60 1.89478 0.00006 -0.00015 0.00008 -0.00006 1.89472 A61 1.92397 0.00008 0.00016 0.00044 0.00060 1.92457 A62 1.89621 0.00008 0.00040 0.00038 0.00078 1.89699 A63 1.89260 0.00009 0.00078 -0.00024 0.00054 1.89314 A64 1.86171 -0.00010 -0.00111 0.00002 -0.00109 1.86062 A65 1.95475 -0.00000 0.00037 0.00030 0.00066 1.95541 A66 1.95181 0.00000 0.00057 -0.00004 0.00053 1.95234 A67 1.88164 0.00007 0.00085 0.00063 0.00148 1.88312 D1 1.05732 0.00010 0.00114 -0.00061 0.00053 1.05785 D2 -3.13621 0.00021 0.00240 0.00043 0.00282 -3.13339 D3 -1.03060 0.00017 0.00219 0.00001 0.00219 -1.02841 D4 -3.11316 -0.00019 -0.00124 -0.00178 -0.00302 -3.11618 D5 -1.02351 -0.00008 0.00002 -0.00074 -0.00072 -1.02423 D6 1.08210 -0.00012 -0.00019 -0.00115 -0.00135 1.08075 D7 -1.07045 -0.00009 -0.00043 -0.00209 -0.00252 -1.07297 D8 1.01920 0.00002 0.00083 -0.00105 -0.00022 1.01898 D9 3.12481 -0.00003 0.00062 -0.00147 -0.00086 3.12396 D10 -2.85849 -0.00025 -0.01332 -0.01224 -0.02555 -2.88404 D11 1.28883 0.00002 -0.01092 -0.01151 -0.02244 1.26640 D12 -0.74359 -0.00003 -0.01185 -0.01070 -0.02255 -0.76614 D13 -1.42654 0.00027 0.01363 0.01792 0.03155 -1.39499 D14 1.61687 0.00022 0.01186 0.01157 0.02343 1.64030 D15 0.67057 -0.00006 0.01027 0.01669 0.02697 0.69753 D16 -2.56921 -0.00010 0.00851 0.01035 0.01885 -2.55036 D17 2.76596 0.00007 0.01207 0.01708 0.02915 2.79511 D18 -0.47382 0.00002 0.01031 0.01074 0.02104 -0.45278 D19 0.06214 0.00003 -0.00171 0.00605 0.00434 0.06648 D20 -3.08554 0.00009 -0.00016 0.00463 0.00450 -3.08103 D21 -0.00741 0.00001 -0.00128 0.00055 -0.00074 -0.00816 D22 -3.14095 -0.00007 -0.00258 -0.00025 -0.00286 3.13937 D23 0.00897 0.00001 -0.00399 0.00533 0.00129 0.01027 D24 -3.11817 0.00003 0.00000 0.00144 0.00140 -3.11677 D25 -3.12724 -0.00002 -0.00878 0.01461 0.00591 -3.12133 D26 0.02880 0.00000 -0.00478 0.01072 0.00602 0.03482 D27 -0.02999 -0.00003 0.00422 -0.00647 -0.00222 -0.03221 D28 3.10380 0.00004 0.00549 -0.00569 -0.00017 3.10363 D29 3.10620 -0.00000 0.00883 -0.01578 -0.00684 3.09936 D30 -0.04320 0.00007 0.01010 -0.01500 -0.00479 -0.04799 D31 -3.01780 -0.00007 -0.03099 0.06542 0.03470 -2.98310 D32 0.12945 -0.00010 -0.03590 0.07518 0.03956 0.16901 D33 3.08767 0.00002 -0.00053 -0.00527 -0.00573 3.08194 D34 0.04719 0.00004 0.00120 0.00118 0.00240 0.04959 D35 -0.06757 0.00000 -0.00431 -0.00159 -0.00585 -0.07342 D36 -3.10805 0.00002 -0.00259 0.00485 0.00228 -3.10577 D37 -3.12466 0.00005 0.00372 -0.00047 0.00332 -3.12135 D38 0.02278 -0.00001 0.00223 0.00090 0.00317 0.02595 D39 -0.08299 -0.00006 0.00181 -0.00709 -0.00526 -0.08825 D40 3.06445 -0.00011 0.00032 -0.00572 -0.00541 3.05904 D41 0.01277 0.00014 -0.00402 0.03325 0.02950 0.04228 D42 3.07380 0.00005 0.01986 -0.04976 -0.03002 3.04378 D43 -3.12126 0.00007 -0.00524 0.03249 0.02752 -3.09375 D44 -0.06023 -0.00002 0.01865 -0.05051 -0.03201 -0.09224 D45 0.07693 -0.00002 -0.02189 0.05610 0.03433 0.11126 D46 -3.06132 -0.00002 -0.02343 0.05609 0.03274 -3.02858 D47 3.13697 -0.00011 0.00198 -0.02792 -0.02582 3.11115 D48 -0.00128 -0.00010 0.00044 -0.02793 -0.02741 -0.02869 D49 -0.11264 0.00006 0.03268 -0.07009 -0.03765 -0.15029 D50 3.03802 0.00004 0.02954 -0.06274 -0.03339 3.00463 D51 0.01283 -0.00000 -0.00468 0.00677 0.00202 0.01485 D52 -3.13809 0.00002 -0.00151 -0.00078 -0.00234 -3.14044 D53 -3.13208 -0.00001 -0.00316 0.00678 0.00359 -3.12848 D54 0.00018 0.00001 0.00001 -0.00077 -0.00077 -0.00058 D55 -3.13953 -0.00005 0.00087 0.00062 0.00152 -3.13801 D56 0.00651 -0.00017 -0.00441 0.00253 -0.00187 0.00465 D57 0.00541 -0.00004 -0.00066 0.00061 -0.00007 0.00534 D58 -3.13173 -0.00016 -0.00594 0.00252 -0.00346 -3.13519 D59 3.12904 0.00001 0.00343 -0.00800 -0.00470 3.12434 D60 -0.00738 -0.00001 0.00254 -0.00720 -0.00477 -0.01215 D61 -0.00348 -0.00001 0.00019 -0.00063 -0.00042 -0.00390 D62 -3.13989 -0.00003 -0.00070 0.00017 -0.00049 -3.14039 D63 0.00121 0.00004 0.00028 0.00222 0.00247 0.00368 D64 -3.13473 -0.00004 -0.00118 -0.00018 -0.00138 -3.13611 D65 3.13747 0.00006 0.00120 0.00140 0.00254 3.14001 D66 0.00152 -0.00002 -0.00027 -0.00101 -0.00130 0.00022 D67 -0.00761 0.00007 0.00111 0.00093 0.00206 -0.00555 D68 3.12690 0.00006 0.00089 0.00235 0.00326 3.13016 D69 3.12897 0.00021 0.00710 -0.00122 0.00587 3.13484 D70 -0.01971 0.00020 0.00689 0.00019 0.00707 -0.01263 D71 3.05531 0.00019 -0.02033 0.05396 0.03363 3.08894 D72 -0.08151 0.00006 -0.02602 0.05601 0.03000 -0.05152 D73 0.00433 -0.00007 -0.00092 -0.00238 -0.00330 0.00103 D74 -3.13026 -0.00007 -0.00072 -0.00378 -0.00449 -3.13475 D75 3.14030 0.00001 0.00054 0.00002 0.00053 3.14083 D76 0.00570 0.00001 0.00074 -0.00138 -0.00066 0.00504 D77 1.50367 0.00016 0.02532 -0.04544 -0.02013 1.48354 D78 -0.68034 -0.00006 0.02599 -0.04652 -0.02053 -0.70087 D79 -2.69902 0.00005 0.02499 -0.04510 -0.02010 -2.71913 D80 3.08410 0.00009 -0.00279 -0.00026 -0.00306 3.08103 D81 0.96769 0.00008 -0.00309 -0.00039 -0.00348 0.96420 D82 -1.06569 0.00013 -0.00177 -0.00071 -0.00248 -1.06817 D83 -1.02278 -0.00015 -0.00545 0.00005 -0.00540 -1.02818 D84 -3.13919 -0.00016 -0.00575 -0.00008 -0.00582 3.13817 D85 1.11061 -0.00012 -0.00442 -0.00040 -0.00482 1.10580 D86 1.05391 -0.00000 -0.00409 -0.00006 -0.00415 1.04975 D87 -1.06250 -0.00002 -0.00439 -0.00019 -0.00458 -1.06708 D88 -3.09588 0.00003 -0.00307 -0.00050 -0.00357 -3.09945 D89 1.05733 0.00005 -0.00008 0.00214 0.00207 1.05940 D90 -1.05705 -0.00004 -0.00185 0.00115 -0.00070 -1.05775 D91 -3.11024 0.00005 -0.00008 0.00210 0.00202 -3.10822 D92 1.05857 -0.00004 -0.00185 0.00110 -0.00075 1.05782 D93 -1.09320 0.00001 -0.00076 0.00220 0.00144 -1.09176 D94 3.07561 -0.00007 -0.00253 0.00121 -0.00133 3.07428 Item Value Threshold Converged? Maximum Force 0.001939 0.000450 NO RMS Force 0.000258 0.000300 YES Maximum Displacement 0.106467 0.001800 NO RMS Displacement 0.020068 0.001200 NO Predicted change in Energy=-1.037173D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 6.971779 -5.657182 2.683484 2 6 0 7.002567 -5.730779 4.197078 3 8 0 6.559414 -6.895256 2.199718 4 7 0 5.696736 -2.379387 1.504183 5 6 0 3.863218 -3.899919 1.796833 6 6 0 4.713419 -4.854409 2.161765 7 7 0 6.057623 -4.607853 2.203944 8 6 0 6.575852 -3.340294 1.925033 9 1 0 7.942171 -5.388628 2.303112 10 1 0 7.703697 -6.494979 4.510255 11 1 0 7.312724 -4.777049 4.605319 12 1 0 6.022479 -5.983855 4.587630 13 1 0 6.746488 -6.953553 1.271725 14 6 0 4.434883 -2.625323 1.444582 15 8 0 7.752874 -3.140461 2.055117 16 7 0 3.581328 -1.671614 1.031758 17 1 0 4.392769 -5.842621 2.421024 18 8 0 2.510463 -4.117174 1.769810 19 1 0 3.953765 -0.794761 0.742662 20 6 0 2.220303 -1.940608 0.845115 21 6 0 1.709795 -3.170003 1.212547 22 6 0 0.368708 -3.465503 1.038939 23 6 0 1.377910 -0.979674 0.290270 24 6 0 -0.458105 -2.505867 0.493867 25 1 0 0.003483 -4.429938 1.335999 26 6 0 0.034164 -1.262857 0.117575 27 8 0 1.995832 0.176674 -0.034264 28 1 0 -1.502336 -2.719226 0.357860 29 1 0 -0.632565 -0.533741 -0.297722 30 6 0 1.309175 1.235833 -0.664027 31 6 0 0.589397 2.135991 0.339011 32 1 0 0.627373 0.851912 -1.415293 33 1 0 2.076018 1.800744 -1.178173 34 7 0 -0.063136 3.282715 -0.261022 35 1 0 1.311470 2.488475 1.066294 36 1 0 -0.151744 1.568020 0.888678 37 1 0 -0.765242 3.012310 -0.921808 38 1 0 0.589248 3.878839 -0.731879 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515695 0.000000 3 O 1.391726 2.354111 0.000000 4 N 3.709504 4.493184 4.649845 0.000000 5 C 3.679303 4.355311 4.050164 2.399885 0.000000 6 C 2.452921 3.186019 2.752125 2.743184 1.329311 7 N 1.471982 2.475170 2.341800 2.363464 2.341436 8 C 2.469814 3.325461 3.565597 1.368685 2.772723 9 H 1.076320 2.141736 2.047593 3.838723 4.371547 10 H 2.138855 1.083358 2.609251 5.477449 5.370872 11 H 2.141105 1.082802 3.292597 4.239958 4.533877 12 H 2.152594 1.084966 2.611719 4.754570 4.098017 13 H 1.929869 3.180950 0.948455 4.698830 4.232453 14 C 4.142812 4.879866 4.828684 1.286978 1.440651 15 O 2.709030 3.443938 3.942556 2.260634 3.971513 16 N 5.487086 6.180692 6.125322 2.280149 2.372793 17 H 2.598954 3.158784 2.418959 3.812468 2.108110 18 O 4.807262 5.354843 4.929155 3.639065 1.370356 19 H 6.043040 6.752218 6.791793 2.475662 3.280469 20 C 6.306271 6.962119 6.723940 3.565458 2.728340 21 C 6.003181 6.593817 6.194418 4.075024 2.347637 22 C 7.149023 7.688524 7.171852 5.457471 3.602045 23 C 7.674498 8.335041 8.092471 4.699473 4.119990 24 C 8.362319 8.931711 8.451168 6.238494 4.723869 25 H 7.202707 7.672361 7.057197 6.053609 3.923117 26 C 8.603748 9.228397 8.867814 5.935828 4.943244 27 O 8.135114 8.824378 8.707993 4.753626 4.843414 28 H 9.265567 9.805224 9.264096 7.297684 5.679248 29 H 9.641747 10.271693 9.921222 6.834715 5.994196 30 C 9.528094 10.226374 10.093595 6.084542 6.241388 31 C 10.342383 10.858153 10.984842 6.916009 7.019641 32 H 9.970946 10.745866 10.405577 6.683045 6.585465 33 H 9.721190 10.482750 10.350430 6.146392 6.674002 34 N 11.750825 12.289909 12.389693 8.267495 8.440453 35 H 10.050181 10.475998 10.811104 6.566460 6.917853 36 H 10.303856 10.742539 10.880510 7.082767 6.844196 37 H 12.166335 12.766497 12.710404 8.758595 8.751718 38 H 11.972347 12.560654 12.661685 8.381635 8.810354 6 7 8 9 10 6 C 0.000000 7 N 1.367279 0.000000 8 C 2.411895 1.397518 0.000000 9 H 3.275699 2.042294 2.491073 0.000000 10 H 4.141091 3.404391 4.231719 2.480396 0.000000 11 H 3.568379 2.714868 3.129086 2.463816 1.764420 12 H 2.978944 2.752559 3.792632 3.042785 1.758900 13 H 3.054823 2.616462 3.675809 2.223152 3.408023 14 C 2.358126 2.672142 2.307762 4.546867 5.920957 15 O 3.491028 2.247057 1.200932 2.269712 4.157272 16 N 3.562124 4.015913 3.542542 5.869368 7.235932 17 H 1.070792 2.084110 3.357603 3.580260 3.968967 18 O 2.355878 3.607157 4.141862 5.603968 6.335115 19 H 4.367112 4.593607 3.840973 6.280604 7.794179 20 C 4.054557 4.866789 4.700654 6.837717 8.015183 21 C 3.572113 4.685497 4.920888 6.704784 7.606392 22 C 4.697480 5.918273 6.271322 7.915421 8.661976 23 C 5.444418 6.222985 5.938314 8.159652 9.393745 24 C 5.919645 7.056729 7.226413 9.063571 9.932744 25 H 4.800579 6.118627 6.688072 8.054635 8.581002 26 C 6.242867 7.198888 7.097628 9.183416 10.270953 27 O 6.125326 6.663289 6.097908 8.473185 9.886523 28 H 6.815328 8.007991 8.252204 10.005420 10.781917 29 H 7.300466 8.222855 8.048519 10.191190 11.320171 30 C 7.527617 8.057399 7.441912 9.832804 11.288426 31 C 8.318394 8.880253 8.266970 10.702376 11.937595 32 H 7.877387 8.508556 8.007295 10.309081 11.796749 33 H 7.899502 8.268132 7.503910 9.910508 11.525971 34 N 9.741568 10.285952 9.629082 12.076916 13.367575 35 H 8.166472 8.612670 7.900993 10.370374 11.550926 36 H 8.157092 8.855934 8.392027 10.766013 11.825215 37 H 10.070224 10.695265 10.116903 12.521777 13.842643 38 H 10.082241 10.514091 9.747537 12.213213 13.627598 11 12 13 14 15 11 H 0.000000 12 H 1.766756 0.000000 13 H 4.021274 3.529835 0.000000 14 C 4.785620 4.866102 4.909885 0.000000 15 O 3.061974 4.182437 4.020720 3.412798 0.000000 16 N 6.028050 6.099087 6.162361 1.344820 4.539446 17 H 3.799043 2.714790 2.845180 3.362472 4.327339 18 O 5.615804 4.874307 5.122211 2.456579 5.340248 19 H 6.485471 6.781596 6.783061 2.018693 4.653823 20 C 6.936663 6.694087 6.767419 2.394276 5.789050 21 C 6.744354 6.156962 6.299763 2.788659 6.101606 22 C 7.915718 7.134454 7.273016 4.171837 7.460844 23 C 8.262065 8.067289 8.091484 3.658644 6.958725 24 C 9.080093 8.417438 8.502537 4.985926 8.382147 25 H 8.014608 7.015417 7.200060 4.785993 7.888786 26 C 9.244827 8.839068 8.875324 4.794120 8.176672 27 O 8.621743 8.690679 8.666861 3.998392 6.965087 28 H 9.999042 9.228846 9.317069 6.036585 9.418973 29 H 10.255394 9.892422 9.905936 5.752336 9.091009 30 C 9.998168 10.095495 10.018859 5.396740 8.250270 31 C 10.544886 10.653686 11.018145 6.219337 9.060980 32 H 10.612582 10.576860 10.275647 5.896370 8.874433 33 H 10.204863 10.460354 10.220225 5.659784 8.191237 34 N 11.960116 12.100142 12.389570 7.618803 10.378424 35 H 10.066161 10.313767 10.896491 6.004144 8.611294 36 H 10.478149 10.432357 10.970393 6.239415 9.274339 37 H 12.509068 12.544243 12.671073 8.026456 10.921400 38 H 12.190784 12.453509 12.620093 7.863206 10.409392 16 17 18 19 20 16 N 0.000000 17 H 4.470548 0.000000 18 O 2.769880 2.635209 0.000000 19 H 0.995568 5.337650 3.765180 0.000000 20 C 1.399851 4.735906 2.382581 2.080469 0.000000 21 C 2.404265 3.975129 1.359684 3.301207 1.380956 22 C 3.679541 4.873800 2.354987 4.480321 2.406507 23 C 2.425621 6.105550 3.649057 2.621809 1.393152 24 C 4.159606 6.195066 3.610642 4.738605 2.759848 25 H 4.527902 4.736959 2.563389 5.401045 3.369276 26 C 3.685809 6.728860 4.124204 3.996639 2.401638 27 O 2.658264 6.928612 4.685793 2.319656 2.303601 28 H 5.234050 6.983159 4.477769 5.798335 3.834281 29 H 4.562803 7.799345 5.195604 4.710091 3.379971 30 C 4.060987 8.314482 6.001778 3.618832 3.632828 31 C 4.891769 9.080675 6.696248 4.480091 4.419802 32 H 4.591524 8.585588 6.195379 4.293390 3.930018 33 H 4.382581 8.760284 6.625790 3.735263 4.255846 34 N 6.284804 10.503343 8.093580 5.811083 5.806955 35 H 4.739176 8.985370 6.750342 4.226832 4.526773 36 H 4.944848 8.827133 6.339177 4.739120 4.235442 37 H 6.681933 10.779119 8.294853 6.287550 6.047056 38 H 6.547555 10.904786 8.595681 5.944475 6.246055 21 22 23 24 25 21 C 0.000000 22 C 1.384188 0.000000 23 C 2.399643 2.785380 0.000000 24 C 2.378523 1.378994 2.396178 0.000000 25 H 2.124659 1.073205 3.858358 2.150419 0.000000 26 C 2.764763 2.410908 1.384078 1.388883 3.393509 27 O 3.582821 4.130951 1.350663 3.673793 5.202687 28 H 3.354323 2.126406 3.365477 1.074449 2.480077 29 H 3.836332 3.374083 2.141635 2.132212 4.272465 30 C 4.805562 5.087940 2.413271 4.297012 6.148650 31 C 5.492898 5.649365 3.214264 4.761101 6.666986 32 H 4.924732 4.972950 2.612845 4.012210 5.988054 33 H 5.527928 5.963543 3.220932 5.269192 7.031206 34 N 6.852172 6.885842 4.533044 5.850943 7.876543 35 H 5.674366 6.028217 3.554530 5.329401 7.046135 36 H 5.100890 5.062588 3.031283 4.104422 6.016618 37 H 6.993016 6.862392 4.690220 5.705150 7.815093 38 H 7.397472 7.558028 5.027119 6.585125 8.582250 26 27 28 29 30 26 C 0.000000 27 O 2.437919 0.000000 28 H 2.130629 4.558200 0.000000 29 H 1.071732 2.735429 2.441851 0.000000 30 C 2.912045 1.410644 4.958966 2.652532 0.000000 31 C 3.451012 2.440556 5.286666 3.004345 1.527890 32 H 2.678400 2.058123 4.520261 2.180927 1.084736 33 H 3.903047 1.988104 5.966083 3.682585 1.082366 34 N 4.562349 3.733397 6.203032 3.858877 2.497073 35 H 4.074810 2.650284 5.961505 3.843644 2.136147 36 H 2.939902 2.720248 4.526184 2.460921 2.157667 37 H 4.471735 4.056118 5.918730 3.602993 2.743269 38 H 5.240871 4.021339 7.006905 4.599150 2.740142 31 32 33 34 35 31 C 0.000000 32 H 2.174370 0.000000 33 H 2.150413 1.747879 0.000000 34 N 1.449419 2.778119 2.759235 0.000000 35 H 1.083778 3.050345 2.468833 2.069329 0.000000 36 H 1.083520 2.535373 3.047778 2.066359 1.737752 37 H 2.047595 2.617293 3.099414 1.001354 2.922273 38 H 2.045562 3.103352 2.593866 1.001337 2.384982 36 37 38 36 H 0.000000 37 H 2.395874 0.000000 38 H 2.918075 1.619132 0.000000 Stoichiometry C14H16N4O4 Framework group C1[X(C14H16N4O4)] Deg. of freedom 108 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.960949 -0.243659 0.074638 2 6 0 5.481505 -0.157241 -1.346237 3 8 0 5.369661 0.900112 0.754081 4 7 0 1.542426 -1.679328 0.188563 5 6 0 1.408369 0.703204 -0.066420 6 6 0 2.734951 0.781194 -0.032274 7 7 0 3.493167 -0.346942 0.115608 8 6 0 2.909558 -1.615323 0.176189 9 1 0 5.325240 -1.136985 0.551845 10 1 0 6.563712 -0.108553 -1.335184 11 1 0 5.172157 -1.031654 -1.904954 12 1 0 5.103263 0.732511 -1.838605 13 1 0 5.259660 0.773074 1.687530 14 6 0 0.834447 -0.610895 0.072262 15 8 0 3.611974 -2.588398 0.220619 16 7 0 -0.508130 -0.687745 0.083375 17 1 0 3.258907 1.712272 -0.104102 18 8 0 0.629168 1.817444 -0.237277 19 1 0 -0.930995 -1.578694 0.219574 20 6 0 -1.305638 0.462690 0.075548 21 6 0 -0.716117 1.702124 -0.077116 22 6 0 -1.478415 2.857447 -0.087436 23 6 0 -2.687746 0.367506 0.222483 24 6 0 -2.846180 2.752450 0.053342 25 1 0 -0.989419 3.804992 -0.209142 26 6 0 -3.459853 1.516118 0.207885 27 8 0 -3.142578 -0.895541 0.371249 28 1 0 -3.451230 3.640272 0.042129 29 1 0 -4.525529 1.463724 0.308883 30 6 0 -4.507402 -1.173277 0.594933 31 6 0 -5.302138 -1.254736 -0.707452 32 1 0 -4.935078 -0.446847 1.277608 33 1 0 -4.520114 -2.134595 1.092149 34 7 0 -6.693841 -1.617065 -0.526634 35 1 0 -4.833161 -1.988678 -1.352405 36 1 0 -5.259377 -0.308234 -1.233115 37 1 0 -7.184672 -0.952414 0.039081 38 1 0 -6.792263 -2.517185 -0.099114 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6865328 0.1271894 0.1105954 Standard basis: 6-31G(d) (6D, 7F) There are 362 symmetry adapted cartesian basis functions of A symmetry. There are 362 symmetry adapted basis functions of A symmetry. 362 basis functions, 680 primitive gaussians, 362 cartesian basis functions 80 alpha electrons 80 beta electrons nuclear repulsion energy 1790.2678339881 Hartrees. NAtoms= 38 NActive= 38 NUniq= 38 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 362 RedAO= T EigKep= 2.98D-04 NBF= 362 NBsUse= 362 1.00D-06 EigRej= -1.00D+00 NBFU= 362 Initial guess from the checkpoint file: "gau.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999997 -0.002242 0.000080 -0.000156 Ang= -0.26 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1056.70602060 A.U. after 12 cycles NFock= 12 Conv=0.90D-08 -V/T= 2.0014 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000080299 0.000038031 -0.000056823 2 6 -0.000077602 0.000040932 -0.000057333 3 8 -0.000063694 -0.000087966 0.000026816 4 7 0.000021923 -0.000036231 -0.000148066 5 6 -0.000439123 0.000383301 0.000008653 6 6 -0.000422064 -0.000004260 -0.000041626 7 7 0.000171232 0.000003545 0.000159712 8 6 0.000666787 0.000205433 0.000146592 9 1 0.000020590 -0.000023133 -0.000005401 10 1 0.000004050 -0.000013474 0.000024126 11 1 0.000013850 0.000005214 -0.000026596 12 1 0.000009583 -0.000013630 0.000023764 13 1 0.000058595 0.000028118 -0.000060593 14 6 -0.000119939 -0.000094890 0.000095054 15 8 -0.000643991 -0.000087163 -0.000093195 16 7 0.000003281 -0.000031526 -0.000154436 17 1 0.000030173 -0.000015303 0.000014363 18 8 0.000151944 -0.000246416 -0.000170420 19 1 0.000035946 -0.000064509 0.000066526 20 6 0.000216962 -0.000331270 0.000106827 21 6 0.000127817 0.000485386 -0.000061074 22 6 0.000183639 -0.000198241 0.000143459 23 6 0.000014254 0.000010804 0.000292721 24 6 0.000026064 -0.000090360 -0.000078769 25 1 -0.000007402 0.000001066 0.000025096 26 6 -0.000207035 0.000049851 -0.000097960 27 8 0.000134189 0.000103693 -0.000084634 28 1 0.000020244 -0.000016078 0.000026539 29 1 0.000002632 -0.000088457 0.000023696 30 6 -0.000090029 -0.000012172 -0.000091618 31 6 0.000002352 -0.000050232 0.000080612 32 1 0.000032958 0.000052800 -0.000025622 33 1 0.000016105 0.000002831 0.000037812 34 7 0.000005274 0.000022161 -0.000021858 35 1 0.000010650 0.000000903 -0.000019474 36 1 0.000012424 0.000042771 0.000025830 37 1 -0.000012055 -0.000006939 -0.000020921 38 1 0.000009116 0.000035407 -0.000011781 ------------------------------------------------------------------- Cartesian Forces: Max 0.000666787 RMS 0.000148767 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000655768 RMS 0.000096911 Search for a local minimum. Step number 85 out of a maximum of 211 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 83 84 85 DE= -2.86D-05 DEPred=-1.04D-05 R= 2.75D+00 TightC=F SS= 1.41D+00 RLast= 1.50D-01 DXNew= 2.1928D+00 4.4902D-01 Trust test= 2.75D+00 RLast= 1.50D-01 DXMaxT set to 1.30D+00 ITU= 1 1 1 1 1 1 1 1 -1 0 1 1 -1 1 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 -1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 -1 0 1 1 1 1 0 1 1 ITU= 1 1 0 1 0 Eigenvalues --- 0.00087 0.00160 0.00275 0.00292 0.00325 Eigenvalues --- 0.00587 0.00852 0.00958 0.01192 0.01384 Eigenvalues --- 0.01477 0.01546 0.01661 0.01855 0.01946 Eigenvalues --- 0.02037 0.02194 0.02258 0.02302 0.02331 Eigenvalues --- 0.02386 0.02522 0.02688 0.02810 0.03453 Eigenvalues --- 0.03823 0.04069 0.05383 0.05521 0.05618 Eigenvalues --- 0.05688 0.05884 0.06640 0.06955 0.08216 Eigenvalues --- 0.08823 0.09776 0.12095 0.12721 0.14449 Eigenvalues --- 0.14885 0.15570 0.15713 0.15961 0.15998 Eigenvalues --- 0.16036 0.16038 0.16141 0.16176 0.16664 Eigenvalues --- 0.17671 0.19031 0.20725 0.21945 0.22073 Eigenvalues --- 0.22680 0.23555 0.23619 0.24162 0.24581 Eigenvalues --- 0.25073 0.25185 0.25299 0.25948 0.26119 Eigenvalues --- 0.27446 0.28718 0.29359 0.30715 0.31953 Eigenvalues --- 0.32813 0.33559 0.33664 0.33745 0.33889 Eigenvalues --- 0.33921 0.34022 0.34253 0.35459 0.36080 Eigenvalues --- 0.36507 0.37706 0.38430 0.38674 0.38772 Eigenvalues --- 0.38977 0.39130 0.39481 0.41074 0.41435 Eigenvalues --- 0.42730 0.42794 0.43249 0.44051 0.44424 Eigenvalues --- 0.45029 0.47491 0.50147 0.50973 0.52775 Eigenvalues --- 0.53979 0.54673 0.55335 0.57410 0.57767 Eigenvalues --- 0.64942 0.74893 1.17187 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 85 84 83 82 81 80 79 78 77 76 RFO step: Lambda=-2.24868106D-05. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. RFO-DIIS uses 7 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.76873 0.11260 0.27062 0.15975 -0.68215 RFO-DIIS coefs: -0.14887 0.51932 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.01450912 RMS(Int)= 0.00041779 Iteration 2 RMS(Cart)= 0.00017317 RMS(Int)= 0.00041377 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00041377 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86425 -0.00004 -0.00005 -0.00005 -0.00009 2.86416 R2 2.62998 0.00007 -0.00048 0.00063 0.00015 2.63013 R3 2.78164 0.00000 0.00021 -0.00037 -0.00016 2.78148 R4 2.03395 0.00001 0.00004 -0.00004 0.00001 2.03396 R5 2.04725 0.00002 -0.00002 0.00008 0.00005 2.04730 R6 2.04620 -0.00000 -0.00012 0.00015 0.00003 2.04623 R7 2.05029 0.00000 0.00013 -0.00007 0.00006 2.05035 R8 1.79232 0.00007 -0.00006 0.00017 0.00012 1.79244 R9 2.58644 -0.00005 -0.00021 0.00028 -0.00006 2.58638 R10 2.43204 -0.00000 0.00034 -0.00022 0.00019 2.43222 R11 2.51203 -0.00008 -0.00003 -0.00008 0.00003 2.51206 R12 2.72244 -0.00015 -0.00019 -0.00027 -0.00022 2.72222 R13 2.58960 -0.00046 0.00012 -0.00081 -0.00030 2.58930 R14 2.58378 0.00027 0.00009 0.00036 0.00038 2.58417 R15 2.02350 0.00001 -0.00004 0.00006 0.00002 2.02352 R16 2.64093 0.00006 0.00018 0.00012 0.00009 2.64102 R17 2.26943 -0.00066 0.00034 -0.00066 -0.00032 2.26911 R18 2.54134 -0.00022 -0.00016 0.00014 -0.00040 2.54094 R19 1.88135 -0.00006 -0.00002 -0.00006 -0.00008 1.88127 R20 2.64534 -0.00016 0.00015 -0.00018 -0.00043 2.64490 R21 2.56943 -0.00023 -0.00032 -0.00000 0.00005 2.56948 R22 2.60963 -0.00024 -0.00046 0.00002 -0.00026 2.60936 R23 2.63268 0.00007 0.00005 -0.00001 0.00011 2.63279 R24 2.61574 -0.00021 0.00031 -0.00068 -0.00024 2.61550 R25 2.60592 -0.00003 -0.00017 0.00028 0.00004 2.60596 R26 2.02806 0.00001 -0.00003 0.00004 0.00001 2.02807 R27 2.61553 0.00026 0.00003 0.00045 0.00035 2.61588 R28 2.55238 0.00025 -0.00001 0.00029 0.00029 2.55267 R29 2.62461 0.00009 0.00053 -0.00037 -0.00004 2.62457 R30 2.03041 -0.00002 -0.00002 -0.00003 -0.00006 2.03036 R31 2.02528 -0.00007 0.00001 -0.00003 -0.00002 2.02526 R32 2.66573 0.00009 0.00024 -0.00002 0.00022 2.66595 R33 2.88729 0.00003 -0.00009 -0.00000 -0.00009 2.88720 R34 2.04985 -0.00002 -0.00026 0.00016 -0.00010 2.04975 R35 2.04538 -0.00001 0.00016 -0.00004 0.00011 2.04549 R36 2.73900 0.00006 0.00000 0.00006 0.00007 2.73907 R37 2.04804 -0.00001 -0.00001 0.00000 -0.00001 2.04803 R38 2.04756 -0.00002 0.00021 -0.00012 0.00009 2.04764 R39 1.89228 0.00002 0.00002 0.00002 0.00004 1.89232 R40 1.89225 0.00003 0.00006 0.00001 0.00007 1.89232 A1 1.88593 0.00006 -0.00077 0.00091 0.00015 1.88607 A2 1.95256 -0.00011 0.00008 -0.00062 -0.00054 1.95202 A3 1.92486 0.00002 0.00013 0.00008 0.00021 1.92507 A4 1.91443 0.00002 -0.00004 0.00026 0.00022 1.91466 A5 1.94578 -0.00004 0.00008 -0.00011 -0.00003 1.94575 A6 1.84099 0.00005 0.00053 -0.00055 -0.00002 1.84097 A7 1.91355 0.00003 -0.00028 0.00053 0.00025 1.91379 A8 1.91723 -0.00005 0.00015 -0.00034 -0.00018 1.91705 A9 1.93098 0.00004 0.00002 0.00010 0.00012 1.93110 A10 1.90387 0.00000 0.00013 -0.00011 0.00002 1.90389 A11 1.89233 -0.00003 -0.00009 -0.00012 -0.00021 1.89212 A12 1.90550 0.00001 0.00008 -0.00007 0.00000 1.90550 A13 1.91382 -0.00008 -0.00008 -0.00020 -0.00027 1.91355 A14 2.10580 0.00001 0.00000 -0.00007 0.00021 2.10602 A15 2.03600 -0.00002 0.00024 -0.00016 -0.00024 2.03575 A16 2.12110 -0.00020 0.00044 -0.00035 -0.00111 2.11998 A17 2.12605 0.00022 -0.00080 0.00051 0.00139 2.12744 A18 2.10340 -0.00001 -0.00001 -0.00019 0.00014 2.10354 A19 2.13839 0.00004 -0.00065 0.00081 0.00001 2.13840 A20 2.04131 -0.00003 0.00057 -0.00060 -0.00017 2.04115 A21 2.08525 0.00003 0.00022 -0.00027 -0.00003 2.08521 A22 2.07293 0.00001 0.00023 0.00006 0.00031 2.07324 A23 2.11995 -0.00003 -0.00014 0.00031 0.00016 2.12011 A24 2.04875 -0.00005 0.00029 -0.00043 -0.00024 2.04852 A25 2.14838 -0.00001 -0.00026 0.00040 0.00019 2.14857 A26 2.08604 0.00006 -0.00003 0.00003 0.00005 2.08609 A27 2.14934 0.00010 -0.00016 0.00044 0.00022 2.14957 A28 2.09555 -0.00007 0.00057 -0.00036 -0.00061 2.09495 A29 2.03827 -0.00004 -0.00042 -0.00006 0.00039 2.03866 A30 2.06725 -0.00000 -0.00028 -0.00037 0.00076 2.06801 A31 2.11970 -0.00012 -0.00134 -0.00014 0.00103 2.12073 A32 2.08777 0.00013 -0.00061 0.00040 0.00122 2.08899 A33 2.07025 -0.00021 -0.00198 -0.00035 0.00107 2.07132 A34 2.08865 0.00002 -0.00025 -0.00016 0.00041 2.08906 A35 2.10419 0.00003 0.00002 0.00066 -0.00011 2.10407 A36 2.09035 -0.00005 0.00023 -0.00050 -0.00030 2.09005 A37 2.10775 0.00014 -0.00075 0.00032 0.00117 2.10891 A38 2.06374 -0.00038 0.00063 -0.00098 -0.00153 2.06221 A39 2.11163 0.00024 0.00007 0.00066 0.00039 2.11201 A40 2.07364 -0.00007 -0.00011 -0.00022 -0.00004 2.07360 A41 2.07927 0.00003 -0.00004 0.00017 -0.00001 2.07926 A42 2.13026 0.00003 0.00015 0.00005 0.00006 2.13032 A43 2.08934 -0.00009 -0.00017 0.00005 0.00009 2.08943 A44 1.99280 -0.00011 -0.00108 0.00123 0.00009 1.99288 A45 2.20105 0.00020 0.00118 -0.00129 -0.00018 2.20087 A46 2.11459 0.00001 0.00000 -0.00002 -0.00005 2.11453 A47 2.08813 -0.00003 0.00005 -0.00014 -0.00008 2.08805 A48 2.08047 0.00002 -0.00004 0.00016 0.00013 2.08060 A49 2.08681 -0.00005 -0.00002 0.00003 -0.00007 2.08673 A50 2.10963 0.00008 0.00022 -0.00015 0.00011 2.10974 A51 2.08674 -0.00003 -0.00021 0.00012 -0.00004 2.08670 A52 2.12632 0.00033 0.00005 0.00028 0.00032 2.12664 A53 1.95907 0.00005 -0.00132 0.00069 -0.00063 1.95843 A54 1.92773 0.00002 0.00004 0.00030 0.00034 1.92807 A55 1.83286 -0.00004 0.00079 -0.00020 0.00059 1.83345 A56 1.94667 0.00003 0.00049 -0.00034 0.00015 1.94682 A57 1.91571 -0.00006 0.00002 -0.00064 -0.00063 1.91508 A58 1.87659 0.00000 0.00005 0.00018 0.00022 1.87681 A59 1.98934 -0.00007 0.00008 -0.00039 -0.00031 1.98902 A60 1.89472 -0.00000 -0.00003 -0.00007 -0.00010 1.89462 A61 1.92457 0.00006 -0.00017 0.00049 0.00032 1.92489 A62 1.89699 0.00002 -0.00003 -0.00003 -0.00006 1.89693 A63 1.89314 0.00001 0.00044 -0.00015 0.00028 1.89342 A64 1.86062 -0.00001 -0.00031 0.00019 -0.00012 1.86050 A65 1.95541 -0.00001 0.00006 -0.00007 -0.00002 1.95539 A66 1.95234 0.00003 0.00020 0.00004 0.00024 1.95258 A67 1.88312 -0.00001 0.00007 0.00005 0.00011 1.88324 D1 1.05785 0.00000 0.00007 0.00004 0.00012 1.05797 D2 -3.13339 -0.00001 0.00015 0.00003 0.00019 -3.13320 D3 -1.02841 -0.00000 0.00036 -0.00021 0.00015 -1.02826 D4 -3.11618 0.00001 -0.00042 0.00058 0.00016 -3.11602 D5 -1.02423 -0.00001 -0.00034 0.00057 0.00023 -1.02401 D6 1.08075 -0.00000 -0.00013 0.00033 0.00019 1.08094 D7 -1.07297 0.00001 0.00038 -0.00045 -0.00007 -1.07304 D8 1.01898 -0.00000 0.00046 -0.00046 0.00000 1.01898 D9 3.12396 0.00000 0.00066 -0.00070 -0.00003 3.12392 D10 -2.88404 -0.00002 0.00054 0.00058 0.00112 -2.88293 D11 1.26640 0.00006 0.00094 0.00061 0.00155 1.26795 D12 -0.76614 0.00001 0.00026 0.00120 0.00146 -0.76468 D13 -1.39499 -0.00001 0.00055 -0.00036 0.00020 -1.39480 D14 1.64030 0.00002 0.00416 0.00069 0.00484 1.64515 D15 0.69753 0.00001 -0.00037 0.00055 0.00018 0.69771 D16 -2.55036 0.00004 0.00323 0.00160 0.00483 -2.54553 D17 2.79511 0.00000 0.00001 0.00023 0.00025 2.79536 D18 -0.45278 0.00003 0.00362 0.00128 0.00490 -0.44788 D19 0.06648 0.00005 -0.00345 0.00111 -0.00234 0.06414 D20 -3.08103 -0.00001 -0.00254 0.00099 -0.00154 -3.08257 D21 -0.00816 -0.00003 -0.00075 0.00034 -0.00042 -0.00858 D22 3.13937 -0.00001 0.00038 -0.00271 -0.00233 3.13705 D23 0.01027 0.00002 -0.00308 0.00259 -0.00050 0.00977 D24 -3.11677 0.00003 -0.00048 0.00081 0.00032 -3.11645 D25 -3.12133 -0.00003 -0.00694 0.00143 -0.00546 -3.12679 D26 0.03482 -0.00002 -0.00434 -0.00035 -0.00464 0.03018 D27 -0.03221 -0.00001 0.00415 -0.00225 0.00191 -0.03030 D28 3.10363 -0.00003 0.00305 0.00071 0.00376 3.10739 D29 3.09936 0.00004 0.00792 -0.00109 0.00688 3.10624 D30 -0.04799 0.00002 0.00682 0.00187 0.00873 -0.03926 D31 -2.98310 -0.00002 -0.02671 -0.00029 -0.02690 -3.01000 D32 0.16901 -0.00007 -0.03071 -0.00151 -0.03211 0.13690 D33 3.08194 0.00003 0.00267 -0.00016 0.00252 3.08446 D34 0.04959 0.00000 -0.00106 -0.00122 -0.00227 0.04733 D35 -0.07342 0.00003 0.00019 0.00153 0.00175 -0.07168 D36 -3.10577 -0.00001 -0.00353 0.00047 -0.00304 -3.10881 D37 -3.12135 -0.00007 0.00074 -0.00176 -0.00101 -3.12235 D38 0.02595 -0.00001 -0.00014 -0.00164 -0.00178 0.02417 D39 -0.08825 -0.00004 0.00445 -0.00073 0.00373 -0.08452 D40 3.05904 0.00003 0.00357 -0.00061 0.00296 3.06200 D41 0.04228 -0.00004 -0.01067 0.00293 -0.00761 0.03467 D42 3.04378 0.00001 0.01800 0.00207 0.02001 3.06379 D43 -3.09375 -0.00002 -0.00960 0.00007 -0.00940 -3.10315 D44 -0.09224 0.00002 0.01907 -0.00080 0.01822 -0.07403 D45 0.11126 -0.00004 -0.02127 -0.00066 -0.02186 0.08940 D46 -3.02858 -0.00004 -0.02176 -0.00030 -0.02201 -3.05059 D47 3.11115 -0.00001 0.00757 -0.00159 0.00605 3.11720 D48 -0.02869 -0.00000 0.00708 -0.00124 0.00589 -0.02280 D49 -0.15029 0.00006 0.02864 0.00000 0.02856 -0.12172 D50 3.00463 0.00003 0.02566 -0.00011 0.02550 3.03013 D51 0.01485 0.00000 -0.00354 0.00109 -0.00246 0.01239 D52 -3.14044 0.00003 -0.00051 0.00119 0.00067 -3.13976 D53 -3.12848 -0.00000 -0.00305 0.00074 -0.00231 -3.13079 D54 -0.00058 0.00002 -0.00002 0.00084 0.00083 0.00024 D55 -3.13801 -0.00004 0.00063 -0.00187 -0.00124 -3.13925 D56 0.00465 0.00004 -0.00217 0.00194 -0.00023 0.00441 D57 0.00534 -0.00004 0.00013 -0.00151 -0.00140 0.00394 D58 -3.13519 0.00004 -0.00267 0.00230 -0.00039 -3.13558 D59 3.12434 0.00004 0.00311 0.00045 0.00349 3.12783 D60 -0.01215 0.00003 0.00277 0.00022 0.00293 -0.00922 D61 -0.00390 0.00001 0.00007 0.00034 0.00041 -0.00348 D62 -3.14039 0.00000 -0.00028 0.00012 -0.00014 -3.14053 D63 0.00368 -0.00003 -0.00022 -0.00086 -0.00110 0.00258 D64 -3.13611 -0.00001 -0.00004 -0.00034 -0.00038 -3.13650 D65 3.14001 -0.00002 0.00013 -0.00063 -0.00052 3.13949 D66 0.00022 0.00000 0.00031 -0.00011 0.00019 0.00041 D67 -0.00555 0.00002 -0.00029 0.00100 0.00073 -0.00482 D68 3.13016 0.00004 -0.00106 0.00149 0.00044 3.13060 D69 3.13484 -0.00007 0.00290 -0.00330 -0.00041 3.13443 D70 -0.01263 -0.00005 0.00212 -0.00281 -0.00070 -0.01333 D71 3.08894 -0.00004 -0.01397 -0.00297 -0.01695 3.07199 D72 -0.05152 0.00004 -0.01700 0.00113 -0.01587 -0.06738 D73 0.00103 0.00001 0.00034 0.00019 0.00053 0.00156 D74 -3.13475 -0.00000 0.00109 -0.00029 0.00081 -3.13394 D75 3.14083 -0.00001 0.00016 -0.00033 -0.00018 3.14065 D76 0.00504 -0.00002 0.00092 -0.00081 0.00010 0.00515 D77 1.48354 0.00008 0.01721 -0.00085 0.01636 1.49989 D78 -0.70087 -0.00000 0.01751 -0.00114 0.01637 -0.68449 D79 -2.71913 0.00001 0.01700 -0.00138 0.01562 -2.70350 D80 3.08103 -0.00005 -0.00089 -0.00040 -0.00129 3.07975 D81 0.96420 -0.00003 -0.00088 -0.00004 -0.00093 0.96327 D82 -1.06817 -0.00005 -0.00039 -0.00051 -0.00090 -1.06907 D83 -1.02818 0.00003 -0.00146 0.00026 -0.00120 -1.02939 D84 3.13817 0.00005 -0.00145 0.00061 -0.00084 3.13732 D85 1.10580 0.00003 -0.00096 0.00015 -0.00081 1.10498 D86 1.04975 0.00001 -0.00108 -0.00016 -0.00124 1.04852 D87 -1.06708 0.00003 -0.00107 0.00019 -0.00088 -1.06796 D88 -3.09945 0.00001 -0.00058 -0.00027 -0.00085 -3.10030 D89 1.05940 0.00002 -0.00058 -0.00009 -0.00067 1.05873 D90 -1.05775 0.00001 -0.00085 -0.00012 -0.00098 -1.05873 D91 -3.10822 -0.00001 -0.00059 -0.00046 -0.00105 -3.10927 D92 1.05782 -0.00002 -0.00086 -0.00050 -0.00136 1.05646 D93 -1.09176 -0.00001 -0.00074 -0.00034 -0.00108 -1.09283 D94 3.07428 -0.00002 -0.00101 -0.00037 -0.00139 3.07290 Item Value Threshold Converged? Maximum Force 0.000656 0.000450 NO RMS Force 0.000097 0.000300 YES Maximum Displacement 0.069874 0.001800 NO RMS Displacement 0.014514 0.001200 NO Predicted change in Energy=-8.593340D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 6.974203 -5.652889 2.692905 2 6 0 6.992205 -5.724080 4.206770 3 8 0 6.570578 -6.893211 2.207298 4 7 0 5.697471 -2.383375 1.492736 5 6 0 3.866602 -3.909036 1.776144 6 6 0 4.717153 -4.859029 2.151891 7 7 0 6.060269 -4.607508 2.204664 8 6 0 6.576857 -3.339861 1.922885 9 1 0 7.946722 -5.381156 2.320292 10 1 0 7.693462 -6.485093 4.527427 11 1 0 7.295157 -4.768454 4.616026 12 1 0 6.009776 -5.980335 4.589374 13 1 0 6.766914 -6.952232 1.281202 14 6 0 4.436805 -2.633692 1.424708 15 8 0 7.752314 -3.136163 2.059411 16 7 0 3.583594 -1.682863 1.005269 17 1 0 4.398005 -5.847670 2.411413 18 8 0 2.515811 -4.134731 1.732834 19 1 0 3.954280 -0.802695 0.724254 20 6 0 2.220396 -1.948309 0.831570 21 6 0 1.711605 -3.179581 1.194550 22 6 0 0.368488 -3.471931 1.032694 23 6 0 1.373468 -0.981507 0.293941 24 6 0 -0.462508 -2.507113 0.503306 25 1 0 0.005080 -4.438228 1.325926 26 6 0 0.027507 -1.261631 0.132357 27 8 0 1.989575 0.176786 -0.027725 28 1 0 -1.508298 -2.718192 0.376250 29 1 0 -0.642516 -0.528274 -0.269946 30 6 0 1.302731 1.234841 -0.659392 31 6 0 0.596377 2.145282 0.343832 32 1 0 0.612550 0.849242 -1.402022 33 1 0 2.067624 1.793032 -1.183804 34 7 0 -0.054310 3.291946 -0.258401 35 1 0 1.326525 2.498275 1.062749 36 1 0 -0.143347 1.585187 0.903491 37 1 0 -0.762822 3.021385 -0.912280 38 1 0 0.597698 3.881864 -0.737598 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515646 0.000000 3 O 1.391806 2.354257 0.000000 4 N 3.709471 4.494734 4.648821 0.000000 5 C 3.679492 4.355654 4.050023 2.400010 0.000000 6 C 2.452995 3.185389 2.752480 2.743059 1.329327 7 N 1.471896 2.474605 2.341978 2.363310 2.341723 8 C 2.470003 3.327634 3.564720 1.368653 2.773261 9 H 1.076323 2.141845 2.047645 3.838055 4.371569 10 H 2.139011 1.083385 2.609680 5.478816 5.371265 11 H 2.140942 1.082816 3.292655 4.242186 4.534150 12 H 2.152658 1.084997 2.611921 4.756556 4.098504 13 H 1.929809 3.180890 0.948517 4.697117 4.232945 14 C 4.142737 4.880619 4.827933 1.287077 1.440535 15 O 2.709369 3.447642 3.941291 2.260573 3.971943 16 N 5.486844 6.180588 6.124922 2.279653 2.372801 17 H 2.598841 3.157286 2.419688 3.812338 2.108141 18 O 4.806641 5.355790 4.927014 3.639760 1.370200 19 H 6.043170 6.751069 6.792556 2.475445 3.280779 20 C 6.307707 6.958347 6.728207 3.566017 2.728858 21 C 6.004770 6.590348 6.198897 4.075535 2.348269 22 C 7.151808 7.682484 7.179887 5.458449 3.602857 23 C 7.677569 8.329011 8.100563 4.700994 4.121051 24 C 8.366297 8.923971 8.462017 6.240162 4.725113 25 H 7.205048 7.666329 7.064667 6.054219 3.923530 26 C 8.607912 9.220700 8.878730 5.937797 4.944637 27 O 8.138394 8.819154 8.715834 4.755493 4.844699 28 H 9.269961 9.796265 9.276409 7.299436 5.680437 29 H 9.646480 10.262863 9.933674 6.836950 5.995680 30 C 9.531228 10.221361 10.101155 6.085793 6.242174 31 C 10.344385 10.851534 10.993541 6.917361 7.028560 32 H 9.975809 10.740908 10.414934 6.684748 6.582613 33 H 9.723433 10.479350 10.355046 6.146709 6.671671 34 N 11.752458 12.283316 12.397831 8.267934 8.447903 35 H 10.049635 10.468616 10.817121 6.566626 6.929254 36 H 10.307826 10.735601 10.893114 7.086032 6.857674 37 H 12.169714 12.760418 12.720445 8.759618 8.757278 38 H 11.972455 12.554308 12.666884 8.380650 8.814916 6 7 8 9 10 6 C 0.000000 7 N 1.367482 0.000000 8 C 2.412222 1.397567 0.000000 9 H 3.275834 2.042206 2.490251 0.000000 10 H 4.140734 3.404097 4.233549 2.480779 0.000000 11 H 3.567390 2.713949 3.132067 2.463804 1.764468 12 H 2.978175 2.752098 3.795240 3.042944 1.758812 13 H 3.056324 2.617224 3.673840 2.222596 3.408032 14 C 2.357862 2.672062 2.307960 4.546443 5.921653 15 O 3.491278 2.246992 1.200763 2.268446 4.160517 16 N 3.561983 4.015721 3.542214 5.868862 7.235885 17 H 1.070803 2.084195 3.357851 3.580409 3.967853 18 O 2.355021 3.606844 4.142467 5.602988 6.335773 19 H 4.367375 4.593844 3.840811 6.280862 7.793283 20 C 4.055778 4.868403 4.701717 6.840434 8.012255 21 C 3.573565 4.687236 4.922076 6.707526 7.603755 22 C 4.699738 5.921100 6.273255 7.920397 8.657226 23 C 5.446777 6.226142 5.940584 8.165211 9.389046 24 C 5.922687 7.060658 7.229200 9.070651 9.926617 25 H 4.802387 6.120960 6.689621 8.059005 8.576158 26 C 6.246004 7.203024 7.100634 9.190838 10.264895 27 O 6.127792 6.666601 6.100396 8.478885 9.882529 28 H 6.818528 8.012229 8.255198 10.013395 10.774703 29 H 7.303888 8.227464 8.051886 10.199745 11.313135 30 C 7.529730 8.060398 7.443954 9.838320 11.284588 31 C 8.325278 8.883524 8.267185 10.704263 11.931240 32 H 7.877970 8.512458 8.011026 10.318118 11.793649 33 H 7.899163 8.269815 7.505417 9.915214 11.523697 34 N 9.747551 10.288641 9.628667 12.078446 13.361236 35 H 8.173893 8.614201 7.898712 10.367925 11.543084 36 H 8.167673 8.861567 8.393831 10.769701 11.818541 37 H 10.075723 10.699061 10.118028 12.526307 13.837351 38 H 10.085746 10.515038 9.745861 12.213205 13.621460 11 12 13 14 15 11 H 0.000000 12 H 1.766796 0.000000 13 H 4.021066 3.530134 0.000000 14 C 4.786637 4.867172 4.909154 0.000000 15 O 3.067514 4.186462 4.017338 3.412906 0.000000 16 N 6.027780 6.099215 6.162460 1.344609 4.538890 17 H 3.797172 2.712732 2.847659 3.362253 4.327536 18 O 5.617521 4.875845 5.119976 2.457290 5.340857 19 H 6.483409 6.780278 6.785123 2.018915 4.653255 20 C 6.930262 6.688627 6.775857 2.394584 5.789707 21 C 6.738476 6.151693 6.308451 2.788849 6.102461 22 C 7.905693 7.125040 7.287943 4.172232 7.462425 23 C 8.251532 8.058186 8.106386 3.659560 6.960539 24 C 9.066945 8.405336 8.522250 4.986809 8.384537 25 H 8.004938 7.006037 7.214196 4.786052 7.890058 26 C 9.231458 8.827157 8.895077 4.795271 8.179245 27 O 8.612144 8.682727 8.680965 3.999660 6.967132 28 H 9.983992 9.214848 9.339442 6.037438 9.421607 29 H 10.240044 9.878813 9.928391 5.753619 9.093963 30 C 9.988931 10.087843 10.032515 5.397355 8.251950 31 C 10.532096 10.646839 11.032632 6.225414 9.057832 32 H 10.603426 10.567402 10.292661 5.894587 8.879257 33 H 10.198933 10.454443 10.229332 5.658025 8.193358 34 N 11.947583 12.093355 12.403332 7.623395 10.374787 35 H 10.052647 10.308091 10.906771 6.011817 8.604127 36 H 10.463413 10.425151 10.990081 6.248871 9.271934 37 H 12.496991 12.536635 12.687841 8.029790 10.920342 38 H 12.179706 12.447095 12.629822 7.865544 10.405023 16 17 18 19 20 16 N 0.000000 17 H 4.470584 0.000000 18 O 2.771491 2.633873 0.000000 19 H 0.995527 5.338087 3.766814 0.000000 20 C 1.399622 4.737395 2.383272 2.080938 0.000000 21 C 2.404232 3.976959 1.359709 3.301568 1.380816 22 C 3.679460 4.876681 2.353826 4.480833 2.406541 23 C 2.425396 6.108278 3.649408 2.622543 1.393211 24 C 4.159603 6.198772 3.609884 4.739396 2.760071 25 H 4.527761 4.739473 2.561534 5.401416 3.369230 26 C 3.685806 6.732541 4.124062 3.997563 2.401913 27 O 2.658245 6.931378 4.686754 2.320543 2.303843 28 H 5.234017 6.987127 4.476646 5.799138 3.834475 29 H 4.562812 7.803366 5.195449 4.711080 3.380251 30 C 4.060348 8.317002 6.002217 3.618942 3.632839 31 C 4.900578 9.089255 6.712088 4.484508 4.430893 32 H 4.586252 8.586069 6.187868 4.291516 3.924333 33 H 4.378591 8.759943 6.621633 3.733357 4.252376 34 N 6.291258 10.511118 8.107161 5.813819 5.815719 35 H 4.751798 8.994870 6.772015 4.232740 4.541427 36 H 4.957882 8.839970 6.362105 4.746014 4.251828 37 H 6.685677 10.786158 8.303978 6.289108 6.052971 38 H 6.551286 10.909741 8.605114 5.945481 6.251908 21 22 23 24 25 21 C 0.000000 22 C 1.384063 0.000000 23 C 2.399367 2.785310 0.000000 24 C 2.378402 1.379014 2.396271 0.000000 25 H 2.124543 1.073210 3.858290 2.150476 0.000000 26 C 2.764592 2.410871 1.384265 1.388864 3.393505 27 O 3.582795 4.131047 1.350814 3.673965 5.202782 28 H 3.354143 2.126351 3.365624 1.074419 2.480065 29 H 3.836152 3.374036 2.141864 2.132165 4.272462 30 C 4.805351 5.088189 2.413720 4.297692 6.148910 31 C 5.506507 5.663882 3.222293 4.774040 6.682571 32 H 4.917471 4.965878 2.609009 4.006387 5.980640 33 H 5.523603 5.959846 3.219263 5.266797 7.027192 34 N 6.863686 6.898965 4.539387 5.863098 7.891084 35 H 5.692425 6.046661 3.564008 5.344860 7.066156 36 H 5.121384 5.084596 3.043057 4.124189 6.040034 37 H 7.000964 6.872113 4.694875 5.714750 7.825922 38 H 7.405267 7.567349 5.031726 6.594157 8.592628 26 27 28 29 30 26 C 0.000000 27 O 2.438110 0.000000 28 H 2.130669 4.558422 0.000000 29 H 1.071724 2.735632 2.441903 0.000000 30 C 2.912977 1.410758 4.959930 2.654096 0.000000 31 C 3.460548 2.440090 5.299442 3.009897 1.527841 32 H 2.674393 2.058419 4.515177 2.180444 1.084683 33 H 3.901964 1.988684 5.964237 3.683538 1.082426 34 N 4.571045 3.732948 6.215997 3.865256 2.496805 35 H 4.085336 2.649167 5.976540 3.848792 2.136025 36 H 2.954354 2.720315 4.545343 2.468368 2.157889 37 H 4.478851 4.055844 5.929484 3.609313 2.742663 38 H 5.247617 4.021051 7.016880 4.605013 2.740423 31 32 33 34 35 31 C 0.000000 32 H 2.174394 0.000000 33 H 2.149958 1.748027 0.000000 34 N 1.449453 2.778376 2.757846 0.000000 35 H 1.083772 3.050274 2.468522 2.069313 0.000000 36 H 1.083566 2.535426 3.047686 2.066627 1.737704 37 H 2.047631 2.617193 3.097418 1.001375 2.922286 38 H 2.045778 3.104590 2.592875 1.001372 2.384692 36 37 38 36 H 0.000000 37 H 2.396547 0.000000 38 H 2.918397 1.619244 0.000000 Stoichiometry C14H16N4O4 Framework group C1[X(C14H16N4O4)] Deg. of freedom 108 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.961960 -0.249225 0.060355 2 6 0 5.471821 -0.158551 -1.364076 3 8 0 5.377979 0.891248 0.741070 4 7 0 1.541477 -1.677836 0.200150 5 6 0 1.410197 0.705548 -0.049439 6 6 0 2.737231 0.780383 -0.027243 7 7 0 3.494396 -0.349884 0.111339 8 6 0 2.908589 -1.617036 0.177291 9 1 0 5.327891 -1.145039 0.531610 10 1 0 6.554206 -0.112070 -1.361374 11 1 0 5.156282 -1.030294 -1.923530 12 1 0 5.091732 0.733805 -1.850339 13 1 0 5.275618 0.760239 1.674903 14 6 0 0.834869 -0.607614 0.091073 15 8 0 3.609124 -2.591492 0.216238 16 7 0 -0.507510 -0.682688 0.109880 17 1 0 3.262691 1.710463 -0.101149 18 8 0 0.633276 1.823485 -0.204547 19 1 0 -0.931481 -1.574070 0.239347 20 6 0 -1.304857 0.467365 0.086251 21 6 0 -0.714095 1.706310 -0.064303 22 6 0 -1.476219 2.861377 -0.089190 23 6 0 -2.688832 0.372432 0.215235 24 6 0 -2.845610 2.756792 0.035341 25 1 0 -0.985774 3.808458 -0.208697 26 6 0 -3.461024 1.520950 0.186685 27 8 0 -3.145493 -0.890191 0.363371 28 1 0 -3.450459 3.644506 0.013050 29 1 0 -4.527896 1.468769 0.274170 30 6 0 -4.510231 -1.166388 0.590182 31 6 0 -5.303198 -1.267311 -0.711862 32 1 0 -4.939540 -0.430969 1.262036 33 1 0 -4.522771 -2.120883 1.100503 34 7 0 -6.694254 -1.630379 -0.527311 35 1 0 -4.831916 -2.009121 -1.346032 36 1 0 -5.261842 -0.328141 -1.250717 37 1 0 -7.186969 -0.959514 0.029397 38 1 0 -6.791225 -2.525225 -0.088456 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6846175 0.1271581 0.1105218 Standard basis: 6-31G(d) (6D, 7F) There are 362 symmetry adapted cartesian basis functions of A symmetry. There are 362 symmetry adapted basis functions of A symmetry. 362 basis functions, 680 primitive gaussians, 362 cartesian basis functions 80 alpha electrons 80 beta electrons nuclear repulsion energy 1789.9503962103 Hartrees. NAtoms= 38 NActive= 38 NUniq= 38 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 362 RedAO= T EigKep= 2.98D-04 NBF= 362 NBsUse= 362 1.00D-06 EigRej= -1.00D+00 NBFU= 362 Initial guess from the checkpoint file: "gau.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 0.000395 -0.000083 0.000148 Ang= 0.05 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1056.70602939 A.U. after 11 cycles NFock= 11 Conv=0.71D-08 -V/T= 2.0014 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000011167 0.000047238 -0.000017910 2 6 -0.000038496 -0.000023109 -0.000006295 3 8 -0.000003727 -0.000039741 -0.000028298 4 7 0.000008314 -0.000081642 -0.000136173 5 6 -0.000252930 0.000099364 -0.000029568 6 6 -0.000176299 0.000072299 0.000044252 7 7 0.000043397 -0.000047871 -0.000023822 8 6 0.000312423 0.000051097 0.000097622 9 1 0.000013048 -0.000030046 0.000016968 10 1 0.000006099 0.000002347 0.000010888 11 1 0.000009071 -0.000003216 -0.000009884 12 1 0.000021247 0.000008964 0.000005926 13 1 0.000014108 0.000014761 0.000006658 14 6 -0.000107108 0.000188741 0.000235068 15 8 -0.000351186 0.000000700 -0.000073310 16 7 0.000058541 -0.000085849 -0.000171127 17 1 0.000019381 -0.000003208 0.000000186 18 8 0.000056584 -0.000004594 -0.000193585 19 1 0.000006819 -0.000048401 0.000063038 20 6 0.000123311 -0.000128620 0.000052202 21 6 0.000195206 0.000123127 0.000097577 22 6 0.000014618 -0.000081343 0.000037175 23 6 -0.000079689 0.000024790 0.000063275 24 6 0.000043285 -0.000102369 0.000000834 25 1 0.000006517 0.000005985 0.000011462 26 6 -0.000040743 0.000105944 -0.000033536 27 8 0.000062298 -0.000030998 -0.000068064 28 1 -0.000004608 -0.000006496 0.000014584 29 1 0.000008620 -0.000039346 0.000036771 30 6 -0.000033221 0.000027972 -0.000009237 31 6 0.000019866 -0.000027277 0.000026816 32 1 0.000067609 0.000042126 -0.000019188 33 1 0.000020105 -0.000031402 0.000022222 34 7 -0.000046674 0.000019735 0.000008091 35 1 0.000004061 -0.000003185 -0.000015587 36 1 -0.000013258 -0.000011206 -0.000012529 37 1 0.000004536 0.000010076 -0.000011743 38 1 -0.000002292 -0.000015345 0.000008238 ------------------------------------------------------------------- Cartesian Forces: Max 0.000351186 RMS 0.000081289 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000352001 RMS 0.000055985 Search for a local minimum. Step number 86 out of a maximum of 211 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 83 84 85 86 DE= -8.80D-06 DEPred=-8.59D-06 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 8.28D-02 DXNew= 2.1928D+00 2.4848D-01 Trust test= 1.02D+00 RLast= 8.28D-02 DXMaxT set to 1.30D+00 ITU= 1 1 1 1 1 1 1 1 1 -1 0 1 1 -1 1 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 -1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 -1 0 1 1 1 1 0 1 ITU= 1 1 1 0 1 0 Eigenvalues --- 0.00070 0.00169 0.00288 0.00292 0.00328 Eigenvalues --- 0.00587 0.00851 0.00969 0.01191 0.01365 Eigenvalues --- 0.01531 0.01543 0.01773 0.01841 0.01951 Eigenvalues --- 0.02068 0.02194 0.02254 0.02308 0.02334 Eigenvalues --- 0.02401 0.02636 0.02713 0.02943 0.03454 Eigenvalues --- 0.03811 0.04103 0.05375 0.05521 0.05583 Eigenvalues --- 0.05707 0.05878 0.06656 0.06943 0.08216 Eigenvalues --- 0.08821 0.09802 0.12134 0.12676 0.14248 Eigenvalues --- 0.14851 0.15612 0.15717 0.15962 0.15992 Eigenvalues --- 0.16016 0.16049 0.16145 0.16179 0.16562 Eigenvalues --- 0.17671 0.19058 0.20858 0.21462 0.22032 Eigenvalues --- 0.22274 0.23577 0.23667 0.24141 0.24339 Eigenvalues --- 0.24803 0.25114 0.25292 0.25950 0.26044 Eigenvalues --- 0.27491 0.28730 0.29364 0.30509 0.31782 Eigenvalues --- 0.32844 0.33556 0.33663 0.33742 0.33857 Eigenvalues --- 0.33896 0.34021 0.34262 0.35451 0.36094 Eigenvalues --- 0.36406 0.37563 0.38481 0.38665 0.38763 Eigenvalues --- 0.38977 0.39142 0.39500 0.40960 0.41396 Eigenvalues --- 0.42540 0.42797 0.43144 0.43956 0.44428 Eigenvalues --- 0.44858 0.47427 0.50142 0.50542 0.52790 Eigenvalues --- 0.54001 0.54624 0.55485 0.57354 0.57573 Eigenvalues --- 0.65454 0.75002 1.17485 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 86 85 84 83 82 81 80 79 78 77 RFO step: Lambda=-1.15736829D-05. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. RFO-DIIS uses 8 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.94298 0.10603 -0.42848 0.60949 0.43334 RFO-DIIS coefs: -1.15246 0.20602 0.28307 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00541800 RMS(Int)= 0.00003159 Iteration 2 RMS(Cart)= 0.00001898 RMS(Int)= 0.00003111 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003111 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86416 0.00000 0.00010 -0.00012 -0.00002 2.86414 R2 2.63013 0.00003 -0.00041 0.00044 0.00003 2.63016 R3 2.78148 0.00003 0.00021 -0.00018 0.00002 2.78151 R4 2.03396 -0.00000 0.00012 -0.00007 0.00005 2.03401 R5 2.04730 0.00001 -0.00007 0.00009 0.00002 2.04732 R6 2.04623 -0.00000 -0.00015 0.00012 -0.00002 2.04620 R7 2.05035 -0.00002 0.00011 -0.00011 0.00000 2.05035 R8 1.79244 -0.00000 -0.00016 0.00018 0.00002 1.79245 R9 2.58638 -0.00004 -0.00015 0.00008 -0.00008 2.58630 R10 2.43222 -0.00005 0.00020 -0.00003 0.00017 2.43240 R11 2.51206 -0.00006 0.00009 -0.00016 -0.00006 2.51200 R12 2.72222 -0.00004 -0.00003 -0.00003 -0.00006 2.72216 R13 2.58930 -0.00029 0.00045 -0.00089 -0.00045 2.58885 R14 2.58417 0.00007 -0.00016 0.00038 0.00022 2.58439 R15 2.02352 -0.00000 -0.00005 0.00003 -0.00003 2.02350 R16 2.64102 0.00003 -0.00015 0.00013 -0.00003 2.64099 R17 2.26911 -0.00035 0.00057 -0.00063 -0.00006 2.26905 R18 2.54094 -0.00021 -0.00011 -0.00060 -0.00069 2.54025 R19 1.88127 -0.00006 0.00001 -0.00020 -0.00018 1.88109 R20 2.64490 -0.00010 -0.00002 -0.00022 -0.00024 2.64466 R21 2.56948 -0.00027 0.00035 -0.00094 -0.00060 2.56887 R22 2.60936 -0.00011 -0.00014 -0.00017 -0.00031 2.60906 R23 2.63279 0.00001 0.00013 0.00007 0.00020 2.63299 R24 2.61550 -0.00006 0.00026 -0.00029 -0.00003 2.61547 R25 2.60596 -0.00004 -0.00014 0.00004 -0.00010 2.60585 R26 2.02807 -0.00000 -0.00004 0.00000 -0.00004 2.02804 R27 2.61588 0.00005 -0.00005 0.00010 0.00004 2.61592 R28 2.55267 0.00004 -0.00024 0.00014 -0.00010 2.55257 R29 2.62457 0.00009 0.00018 0.00002 0.00020 2.62477 R30 2.03036 0.00000 0.00001 -0.00002 -0.00001 2.03034 R31 2.02526 -0.00005 -0.00004 -0.00006 -0.00009 2.02517 R32 2.66595 -0.00000 -0.00020 0.00008 -0.00012 2.66583 R33 2.88720 0.00000 0.00013 -0.00004 0.00009 2.88729 R34 2.04975 -0.00004 -0.00015 0.00013 -0.00002 2.04973 R35 2.04549 -0.00001 -0.00003 -0.00001 -0.00004 2.04545 R36 2.73907 0.00003 -0.00009 0.00011 0.00002 2.73909 R37 2.04803 -0.00001 -0.00001 0.00001 -0.00000 2.04803 R38 2.04764 0.00001 0.00010 -0.00011 -0.00001 2.04764 R39 1.89232 0.00000 -0.00002 0.00003 0.00001 1.89233 R40 1.89232 -0.00001 -0.00001 0.00000 -0.00000 1.89232 A1 1.88607 0.00002 -0.00045 0.00040 -0.00005 1.88603 A2 1.95202 -0.00001 0.00025 -0.00022 0.00003 1.95204 A3 1.92507 -0.00001 0.00018 -0.00026 -0.00008 1.92499 A4 1.91466 -0.00001 -0.00013 0.00023 0.00010 1.91476 A5 1.94575 -0.00002 0.00010 -0.00020 -0.00010 1.94565 A6 1.84097 0.00002 0.00006 0.00004 0.00010 1.84107 A7 1.91379 0.00001 -0.00035 0.00037 0.00002 1.91381 A8 1.91705 -0.00002 0.00035 -0.00045 -0.00011 1.91695 A9 1.93110 0.00002 -0.00019 0.00022 0.00003 1.93113 A10 1.90389 -0.00000 0.00013 -0.00011 0.00002 1.90391 A11 1.89212 -0.00001 0.00005 -0.00002 0.00003 1.89215 A12 1.90550 -0.00000 0.00002 -0.00001 0.00001 1.90551 A13 1.91355 -0.00003 0.00024 -0.00040 -0.00015 1.91339 A14 2.10602 0.00002 0.00008 0.00011 0.00020 2.10622 A15 2.03575 0.00000 -0.00003 0.00009 0.00006 2.03582 A16 2.11998 -0.00010 -0.00010 -0.00049 -0.00063 2.11936 A17 2.12744 0.00010 0.00015 0.00041 0.00057 2.12801 A18 2.10354 0.00002 0.00015 -0.00002 0.00014 2.10368 A19 2.13840 0.00001 -0.00065 0.00044 -0.00021 2.13819 A20 2.04115 -0.00003 0.00047 -0.00041 0.00006 2.04120 A21 2.08521 0.00002 0.00018 0.00007 0.00025 2.08547 A22 2.07324 0.00003 -0.00001 0.00003 0.00002 2.07326 A23 2.12011 -0.00005 -0.00009 -0.00009 -0.00017 2.11994 A24 2.04852 -0.00000 0.00015 -0.00013 0.00002 2.04854 A25 2.14857 -0.00008 0.00004 -0.00009 -0.00005 2.14852 A26 2.08609 0.00008 -0.00019 0.00022 0.00002 2.08611 A27 2.14957 0.00001 -0.00015 -0.00005 -0.00020 2.14936 A28 2.09495 0.00001 0.00009 -0.00001 0.00004 2.09499 A29 2.03866 -0.00002 0.00005 0.00006 0.00016 2.03882 A30 2.06801 0.00001 0.00050 -0.00004 0.00020 2.06821 A31 2.12073 -0.00008 0.00059 -0.00036 0.00005 2.12078 A32 2.08899 0.00007 0.00024 0.00044 0.00043 2.08942 A33 2.07132 -0.00009 0.00036 -0.00050 -0.00011 2.07120 A34 2.08906 0.00001 0.00013 -0.00006 0.00010 2.08916 A35 2.10407 0.00000 -0.00037 0.00039 -0.00000 2.10407 A36 2.09005 -0.00002 0.00025 -0.00033 -0.00009 2.08996 A37 2.10891 0.00008 0.00012 0.00053 0.00066 2.10957 A38 2.06221 -0.00017 0.00001 -0.00086 -0.00087 2.06134 A39 2.11201 0.00009 -0.00011 0.00034 0.00023 2.11224 A40 2.07360 -0.00003 -0.00005 -0.00010 -0.00014 2.07346 A41 2.07926 0.00001 0.00001 -0.00002 -0.00001 2.07924 A42 2.13032 0.00002 0.00004 0.00012 0.00016 2.13048 A43 2.08943 -0.00001 -0.00022 0.00025 0.00004 2.08947 A44 1.99288 -0.00012 -0.00128 0.00066 -0.00062 1.99227 A45 2.20087 0.00013 0.00147 -0.00091 0.00058 2.20145 A46 2.11453 0.00001 0.00006 0.00007 0.00013 2.11467 A47 2.08805 -0.00002 0.00008 -0.00014 -0.00006 2.08798 A48 2.08060 0.00001 -0.00013 0.00007 -0.00007 2.08053 A49 2.08673 -0.00004 0.00007 -0.00023 -0.00017 2.08656 A50 2.10974 0.00004 0.00038 -0.00005 0.00034 2.11008 A51 2.08670 -0.00000 -0.00045 0.00028 -0.00017 2.08653 A52 2.12664 0.00013 0.00048 -0.00024 0.00024 2.12688 A53 1.95843 -0.00004 0.00005 0.00038 0.00043 1.95887 A54 1.92807 0.00003 0.00000 0.00003 0.00003 1.92811 A55 1.83345 -0.00003 -0.00043 -0.00013 -0.00056 1.83289 A56 1.94682 -0.00000 0.00044 -0.00023 0.00021 1.94703 A57 1.91508 0.00007 0.00003 -0.00019 -0.00016 1.91492 A58 1.87681 -0.00003 -0.00015 0.00013 -0.00003 1.87678 A59 1.98902 0.00004 -0.00002 -0.00001 -0.00002 1.98900 A60 1.89462 -0.00001 0.00004 -0.00018 -0.00014 1.89448 A61 1.92489 -0.00002 0.00010 0.00011 0.00021 1.92510 A62 1.89693 -0.00001 -0.00002 0.00005 0.00003 1.89696 A63 1.89342 -0.00002 0.00003 -0.00016 -0.00013 1.89329 A64 1.86050 0.00002 -0.00015 0.00020 0.00006 1.86055 A65 1.95539 0.00002 0.00013 -0.00007 0.00005 1.95545 A66 1.95258 -0.00002 -0.00001 -0.00006 -0.00006 1.95252 A67 1.88324 -0.00000 0.00003 -0.00001 0.00001 1.88325 D1 1.05797 -0.00000 0.00007 0.00005 0.00012 1.05809 D2 -3.13320 -0.00001 0.00023 -0.00014 0.00010 -3.13310 D3 -1.02826 -0.00001 0.00036 -0.00030 0.00005 -1.02820 D4 -3.11602 -0.00000 -0.00022 0.00045 0.00024 -3.11579 D5 -1.02401 -0.00001 -0.00006 0.00027 0.00021 -1.02380 D6 1.08094 -0.00001 0.00007 0.00010 0.00017 1.08111 D7 -1.07304 0.00002 0.00013 0.00020 0.00032 -1.07271 D8 1.01898 0.00001 0.00029 0.00001 0.00030 1.01928 D9 3.12392 0.00001 0.00041 -0.00015 0.00026 3.12418 D10 -2.88293 0.00001 0.00085 -0.00015 0.00071 -2.88222 D11 1.26795 0.00001 0.00091 -0.00027 0.00064 1.26859 D12 -0.76468 -0.00001 0.00085 -0.00034 0.00051 -0.76417 D13 -1.39480 0.00000 -0.00121 0.00030 -0.00090 -1.39570 D14 1.64515 0.00001 -0.00027 0.00047 0.00020 1.64535 D15 0.69771 0.00002 -0.00169 0.00081 -0.00087 0.69684 D16 -2.54553 0.00002 -0.00074 0.00098 0.00023 -2.54530 D17 2.79536 0.00001 -0.00161 0.00072 -0.00088 2.79448 D18 -0.44788 0.00001 -0.00066 0.00088 0.00022 -0.44766 D19 0.06414 0.00003 -0.00158 0.00163 0.00005 0.06420 D20 -3.08257 -0.00001 -0.00125 0.00113 -0.00012 -3.08269 D21 -0.00858 -0.00004 -0.00034 -0.00088 -0.00122 -0.00979 D22 3.13705 0.00004 0.00070 -0.00012 0.00060 3.13765 D23 0.00977 -0.00002 -0.00171 0.00078 -0.00093 0.00884 D24 -3.11645 0.00001 -0.00046 0.00060 0.00014 -3.11631 D25 -3.12679 -0.00005 -0.00288 -0.00003 -0.00288 -3.12967 D26 0.03018 -0.00002 -0.00162 -0.00021 -0.00181 0.02837 D27 -0.03030 0.00003 0.00204 -0.00037 0.00167 -0.02862 D28 3.10739 -0.00005 0.00104 -0.00111 -0.00009 3.10730 D29 3.10624 0.00006 0.00316 0.00044 0.00363 3.10987 D30 -0.03926 -0.00002 0.00216 -0.00030 0.00187 -0.03739 D31 -3.01000 0.00000 -0.00794 0.00064 -0.00730 -3.01730 D32 0.13690 -0.00003 -0.00913 -0.00021 -0.00936 0.12754 D33 3.08446 0.00003 0.00081 0.00017 0.00099 3.08545 D34 0.04733 0.00002 -0.00016 -0.00000 -0.00016 0.04717 D35 -0.07168 -0.00000 -0.00040 0.00035 -0.00003 -0.07171 D36 -3.10881 -0.00001 -0.00136 0.00018 -0.00117 -3.10998 D37 -3.12235 -0.00003 0.00089 -0.00139 -0.00049 -3.12284 D38 0.02417 0.00000 0.00057 -0.00090 -0.00032 0.02385 D39 -0.08452 -0.00002 0.00187 -0.00121 0.00066 -0.08386 D40 3.06200 0.00002 0.00155 -0.00073 0.00083 3.06283 D41 0.03467 -0.00007 -0.00247 -0.00051 -0.00296 0.03171 D42 3.06379 -0.00003 0.00428 0.00001 0.00428 3.06807 D43 -3.10315 0.00001 -0.00150 0.00020 -0.00125 -3.10440 D44 -0.07403 0.00004 0.00525 0.00073 0.00599 -0.06804 D45 0.08940 -0.00003 -0.00572 -0.00071 -0.00641 0.08299 D46 -3.05059 -0.00003 -0.00624 -0.00039 -0.00660 -3.05720 D47 3.11720 0.00000 0.00106 -0.00020 0.00090 3.11810 D48 -0.02280 0.00000 0.00054 0.00012 0.00070 -0.02209 D49 -0.12172 0.00005 0.00871 0.00026 0.00899 -0.11273 D50 3.03013 0.00002 0.00777 -0.00019 0.00762 3.03775 D51 0.01239 -0.00001 -0.00159 0.00019 -0.00138 0.01101 D52 -3.13976 0.00001 -0.00063 0.00065 0.00003 -3.13973 D53 -3.13079 -0.00002 -0.00107 -0.00013 -0.00118 -3.13197 D54 0.00024 0.00001 -0.00012 0.00033 0.00023 0.00047 D55 -3.13925 -0.00001 0.00065 -0.00062 0.00002 -3.13923 D56 0.00441 -0.00001 -0.00085 0.00045 -0.00043 0.00399 D57 0.00394 -0.00000 0.00013 -0.00030 -0.00018 0.00377 D58 -3.13558 -0.00001 -0.00137 0.00077 -0.00062 -3.13620 D59 3.12783 0.00002 0.00095 0.00040 0.00131 3.12914 D60 -0.00922 0.00002 0.00081 0.00050 0.00128 -0.00794 D61 -0.00348 -0.00000 -0.00001 -0.00006 -0.00007 -0.00355 D62 -3.14053 -0.00000 -0.00015 0.00005 -0.00010 -3.14063 D63 0.00258 -0.00000 0.00012 -0.00025 -0.00013 0.00245 D64 -3.13650 0.00001 -0.00002 0.00019 0.00017 -3.13632 D65 3.13949 -0.00001 0.00028 -0.00036 -0.00010 3.13939 D66 0.00041 0.00001 0.00013 0.00008 0.00020 0.00062 D67 -0.00482 -0.00000 -0.00002 0.00000 -0.00002 -0.00484 D68 3.13060 -0.00001 -0.00080 0.00051 -0.00029 3.13031 D69 3.13443 0.00000 0.00170 -0.00120 0.00048 3.13492 D70 -0.01333 -0.00001 0.00092 -0.00070 0.00021 -0.01312 D71 3.07199 -0.00006 0.00490 -0.00171 0.00318 3.07517 D72 -0.06738 -0.00006 0.00326 -0.00056 0.00271 -0.06467 D73 0.00156 0.00001 -0.00011 0.00028 0.00017 0.00174 D74 -3.13394 0.00001 0.00066 -0.00022 0.00044 -3.13350 D75 3.14065 -0.00001 0.00004 -0.00016 -0.00013 3.14052 D76 0.00515 0.00000 0.00080 -0.00066 0.00014 0.00528 D77 1.49989 -0.00011 -0.00347 -0.00143 -0.00490 1.49499 D78 -0.68449 -0.00010 -0.00409 -0.00144 -0.00553 -0.69003 D79 -2.70350 -0.00007 -0.00367 -0.00154 -0.00521 -2.70871 D80 3.07975 -0.00000 -0.00075 0.00083 0.00008 3.07983 D81 0.96327 -0.00001 -0.00074 0.00090 0.00016 0.96343 D82 -1.06907 -0.00001 -0.00065 0.00070 0.00005 -1.06902 D83 -1.02939 0.00001 -0.00038 0.00099 0.00062 -1.02877 D84 3.13732 -0.00000 -0.00036 0.00106 0.00070 3.13802 D85 1.10498 -0.00000 -0.00027 0.00086 0.00059 1.10557 D86 1.04852 0.00002 -0.00027 0.00088 0.00061 1.04913 D87 -1.06796 0.00001 -0.00026 0.00095 0.00069 -1.06727 D88 -3.10030 0.00001 -0.00017 0.00075 0.00058 -3.09972 D89 1.05873 -0.00001 0.00004 -0.00022 -0.00017 1.05856 D90 -1.05873 -0.00001 -0.00008 -0.00010 -0.00018 -1.05891 D91 -3.10927 -0.00001 0.00007 -0.00041 -0.00034 -3.10961 D92 1.05646 -0.00000 -0.00005 -0.00030 -0.00035 1.05611 D93 -1.09283 0.00000 -0.00010 -0.00023 -0.00033 -1.09316 D94 3.07290 0.00001 -0.00022 -0.00012 -0.00034 3.07256 Item Value Threshold Converged? Maximum Force 0.000352 0.000450 YES RMS Force 0.000056 0.000300 YES Maximum Displacement 0.023258 0.001800 NO RMS Displacement 0.005421 0.001200 NO Predicted change in Energy=-3.099678D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 6.973262 -5.651713 2.696713 2 6 0 6.990277 -5.718674 4.210775 3 8 0 6.569811 -6.893380 2.214368 4 7 0 5.698180 -2.385564 1.485712 5 6 0 3.866777 -3.910153 1.770756 6 6 0 4.716676 -4.858956 2.150842 7 7 0 6.059873 -4.607502 2.204921 8 6 0 6.576942 -3.340841 1.919677 9 1 0 7.946157 -5.381313 2.324032 10 1 0 7.691339 -6.478781 4.534037 11 1 0 7.292979 -4.761880 4.617444 12 1 0 6.007599 -5.973809 4.593487 13 1 0 6.767354 -6.955154 1.288701 14 6 0 4.437391 -2.635610 1.417217 15 8 0 7.752294 -3.136943 2.056513 16 7 0 3.585246 -1.686277 0.993421 17 1 0 4.396963 -5.846945 2.412088 18 8 0 2.516683 -4.137706 1.723197 19 1 0 3.956139 -0.806453 0.711946 20 6 0 2.221370 -1.950370 0.824054 21 6 0 1.712430 -3.180882 1.188776 22 6 0 0.368571 -3.472099 1.031215 23 6 0 1.373623 -0.982664 0.289070 24 6 0 -0.463080 -2.506565 0.504313 25 1 0 0.005288 -4.438035 1.325717 26 6 0 0.026852 -1.261417 0.131741 27 8 0 1.990447 0.174855 -0.033786 28 1 0 -1.509481 -2.716629 0.380716 29 1 0 -0.643982 -0.527552 -0.268146 30 6 0 1.302793 1.235663 -0.659791 31 6 0 0.597961 2.142329 0.347985 32 1 0 0.611807 0.853425 -1.403392 33 1 0 2.067384 1.795750 -1.182578 34 7 0 -0.053405 3.291409 -0.248911 35 1 0 1.329293 2.492416 1.067119 36 1 0 -0.141123 1.580364 0.906604 37 1 0 -0.762777 3.023524 -0.902969 38 1 0 0.598087 3.883130 -0.726580 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515638 0.000000 3 O 1.391821 2.354223 0.000000 4 N 3.709460 4.495009 4.648773 0.000000 5 C 3.679766 4.356684 4.050040 2.399929 0.000000 6 C 2.453288 3.186174 2.752640 2.742885 1.329293 7 N 1.471909 2.474632 2.342086 2.363280 2.341893 8 C 2.470018 3.327772 3.564748 1.368614 2.773317 9 H 1.076351 2.141802 2.047609 3.838059 4.371700 10 H 2.139027 1.083397 2.609709 5.478996 5.372229 11 H 2.140848 1.082803 3.292573 4.242406 4.535188 12 H 2.152673 1.084998 2.611877 4.757048 4.099951 13 H 1.929729 3.180738 0.948525 4.697138 4.232937 14 C 4.143022 4.881237 4.828175 1.287168 1.440504 15 O 2.709394 3.447731 3.941321 2.260481 3.971997 16 N 5.486761 6.181087 6.124726 2.279439 2.372580 17 H 2.599316 3.158640 2.419791 3.812152 2.107977 18 O 4.806355 5.357290 4.925732 3.639825 1.369962 19 H 6.043085 6.751127 6.792587 2.475280 3.280552 20 C 6.307716 6.957907 6.728690 3.565865 2.728436 21 C 6.004602 6.590034 6.199084 4.075157 2.347712 22 C 7.151681 7.681386 7.180557 5.458191 3.602257 23 C 7.678068 8.328047 8.102081 4.701263 4.120850 24 C 8.366466 8.922334 8.463451 6.240104 4.724574 25 H 7.204534 7.665094 7.064799 6.053697 3.922731 26 C 8.608508 9.219271 8.880691 5.938089 4.944411 27 O 8.138364 8.817499 8.716922 4.755197 4.843994 28 H 9.270140 9.794260 9.278066 7.299383 5.679865 29 H 9.647271 10.261111 9.936069 6.837488 5.995504 30 C 9.531857 10.219232 10.103644 6.085712 6.241875 31 C 10.339636 10.843349 10.990469 6.914366 7.024384 32 H 9.979770 10.742264 10.421085 6.686491 6.584962 33 H 9.725289 10.478058 10.359154 6.147018 6.672131 34 N 11.748625 12.275336 12.396156 8.265450 8.444489 35 H 10.041754 10.457118 10.810753 6.561789 6.922921 36 H 10.301549 10.726153 10.888123 7.082471 6.852430 37 H 12.168145 12.754852 12.721228 8.758309 8.755424 38 H 11.969755 12.547199 12.666643 8.378645 8.812281 6 7 8 9 10 6 C 0.000000 7 N 1.367601 0.000000 8 C 2.412198 1.397553 0.000000 9 H 3.276034 2.042312 2.490337 0.000000 10 H 4.141506 3.404137 4.233607 2.480622 0.000000 11 H 3.568037 2.713789 3.132093 2.463752 1.764483 12 H 2.979243 2.752231 3.795514 3.042940 1.758839 13 H 3.056569 2.617530 3.673915 2.222266 3.407768 14 C 2.357854 2.672318 2.308136 4.546717 5.922222 15 O 3.491304 2.246966 1.200730 2.268556 4.160495 16 N 3.561692 4.015603 3.542001 5.868676 7.236302 17 H 1.070789 2.084324 3.357876 3.580691 3.969231 18 O 2.354369 3.606517 4.142378 5.602388 6.337075 19 H 4.367107 4.593762 3.840618 6.280797 7.793292 20 C 4.055465 4.868393 4.701575 6.840650 8.011932 21 C 3.573094 4.687010 4.921715 6.707463 7.603570 22 C 4.699250 5.920949 6.272994 7.920624 8.656375 23 C 5.446819 6.226627 5.940909 8.166235 9.388322 24 C 5.922388 7.060802 7.229189 9.071429 9.925308 25 H 4.801581 6.120435 6.689039 8.058772 8.575159 26 C 6.246080 7.203590 7.101014 9.192121 10.263794 27 O 6.127330 6.666557 6.100170 8.479433 9.881096 28 H 6.818207 8.012381 8.255197 10.014296 10.773067 29 H 7.304055 8.228228 8.052509 10.201415 11.311749 30 C 7.529850 8.060953 7.444104 9.839810 11.282820 31 C 8.320583 8.879240 8.263387 10.700744 11.923195 32 H 7.881233 8.516048 8.013581 10.322710 11.795511 33 H 7.900351 8.271442 7.506308 9.917989 11.522865 34 N 9.743765 10.285245 9.625540 12.075974 13.353437 35 H 8.166486 8.607080 7.892500 10.361386 11.531589 36 H 8.161567 8.855939 8.389098 10.764671 11.809130 37 H 10.073910 10.697667 10.116518 12.525987 13.832097 38 H 10.082976 10.512642 9.743466 12.211891 13.614607 11 12 13 14 15 11 H 0.000000 12 H 1.766791 0.000000 13 H 4.020854 3.530139 0.000000 14 C 4.787155 4.868040 4.909553 0.000000 15 O 3.067533 4.186646 4.017260 3.413007 0.000000 16 N 6.028280 6.100098 6.162311 1.344242 4.538600 17 H 3.798403 2.714542 2.847609 3.362154 4.327678 18 O 5.619543 4.878148 5.118106 2.457445 5.340810 19 H 6.483272 6.780591 6.785433 2.018620 4.652939 20 C 6.929330 6.688214 6.777148 2.394190 5.789477 21 C 6.737793 6.151502 6.309309 2.788355 6.102038 22 C 7.903923 7.123690 7.289883 4.171811 7.462100 23 C 8.249610 8.056877 8.109392 3.659456 6.960763 24 C 9.064256 8.403142 8.525514 4.986448 8.384454 25 H 8.003173 7.004616 7.215455 4.785462 7.889424 26 C 9.228834 8.825143 8.898965 4.795176 8.179536 27 O 8.609421 8.680739 8.683596 3.998957 6.966796 28 H 9.980793 9.212120 9.343208 6.037068 9.421542 29 H 10.236888 9.876270 9.933063 5.753669 9.094527 30 C 9.985092 10.085069 10.037307 5.396890 8.251913 31 C 10.522340 10.637676 11.032250 6.221991 9.053964 32 H 10.602838 10.568266 10.301070 5.896125 8.881472 33 H 10.195567 10.452476 10.235979 5.657987 8.193984 34 N 11.937597 12.084240 12.404800 7.620550 10.371482 35 H 10.039680 10.295571 10.903128 6.006621 8.597880 36 H 10.452763 10.414672 10.987635 6.244834 9.267217 37 H 12.489302 12.530004 12.691742 8.028126 10.918623 38 H 12.170307 12.438857 12.632879 7.863211 10.402390 16 17 18 19 20 16 N 0.000000 17 H 4.470197 0.000000 18 O 2.771986 2.632779 0.000000 19 H 0.995429 5.337731 3.767215 0.000000 20 C 1.399496 4.736915 2.383298 2.080994 0.000000 21 C 2.404049 3.976318 1.359390 3.301441 1.380653 22 C 3.679346 4.875925 2.352925 4.480875 2.406540 23 C 2.425378 6.108112 3.649328 2.622835 1.393319 24 C 4.159452 6.198207 3.609056 4.739513 2.760046 25 H 4.527548 4.738358 2.560330 5.401326 3.369148 26 C 3.685806 6.732379 4.123716 3.997865 2.402054 27 O 2.657508 6.930779 4.686373 2.320135 2.303431 28 H 5.233859 6.986518 4.475680 5.799266 3.834443 29 H 4.562956 7.803251 5.195042 4.711632 3.380466 30 C 4.059610 8.317071 6.002105 3.618307 3.632683 31 C 4.898844 9.084131 6.709064 4.483875 4.428575 32 H 4.586517 8.589544 6.189952 4.291201 3.926000 33 H 4.377600 8.761241 6.622031 3.732034 4.252493 34 N 6.289716 10.506961 8.104710 5.813103 5.813957 35 H 4.749340 8.986907 6.767485 4.231903 4.537976 36 H 4.956239 8.833212 6.358229 4.745771 4.249031 37 H 6.684596 10.784143 8.302699 6.288469 6.052054 38 H 6.549795 10.906744 8.603268 5.944582 6.250538 21 22 23 24 25 21 C 0.000000 22 C 1.384047 0.000000 23 C 2.399255 2.785354 0.000000 24 C 2.378242 1.378958 2.396264 0.000000 25 H 2.124504 1.073191 3.858311 2.150500 0.000000 26 C 2.764569 2.411004 1.384286 1.388969 3.393662 27 O 3.582306 4.130977 1.350761 3.674146 5.202677 28 H 3.353983 2.126256 3.365609 1.074411 2.480079 29 H 3.836073 3.374013 2.142043 2.132114 4.272450 30 C 4.805297 5.088742 2.413779 4.298571 6.149521 31 C 5.503230 5.660496 3.220357 4.771002 6.678952 32 H 4.919994 4.969571 2.610750 4.010518 5.984601 33 H 5.524145 5.961298 3.219726 5.268658 7.028787 34 N 6.861171 6.896508 4.538010 5.861031 7.888422 35 H 5.687522 6.041499 3.561391 5.340333 7.060525 36 H 5.117103 5.079635 3.040545 4.119281 6.034750 37 H 6.999764 6.871254 4.694113 5.714205 7.825076 38 H 7.403419 7.565838 5.030800 6.593130 8.590990 26 27 28 29 30 26 C 0.000000 27 O 2.438438 0.000000 28 H 2.130716 4.558726 0.000000 29 H 1.071674 2.736515 2.441756 0.000000 30 C 2.913753 1.410697 4.961064 2.655606 0.000000 31 C 3.458094 2.440434 5.296400 3.008372 1.527889 32 H 2.677940 2.058379 4.519756 2.184694 1.084670 33 H 3.903521 1.988201 5.966525 3.685840 1.082406 34 N 4.569416 3.733165 6.213945 3.864403 2.496836 35 H 4.081978 2.649567 5.971929 3.846680 2.135965 36 H 2.950313 2.720915 4.540166 2.464998 2.158080 37 H 4.478265 4.055938 5.929146 3.609328 2.742656 38 H 5.246845 4.021186 7.016036 4.605107 2.740465 31 32 33 34 35 31 C 0.000000 32 H 2.174577 0.000000 33 H 2.149870 1.747981 0.000000 34 N 1.449465 2.778327 2.757985 0.000000 35 H 1.083771 3.050328 2.468047 2.069343 0.000000 36 H 1.083562 2.536026 3.047717 2.066540 1.737736 37 H 2.047681 2.617104 3.097648 1.001380 2.922341 38 H 2.045747 3.104412 2.593053 1.001371 2.384555 36 37 38 36 H 0.000000 37 H 2.396606 0.000000 38 H 2.918297 1.619255 0.000000 Stoichiometry C14H16N4O4 Framework group C1[X(C14H16N4O4)] Deg. of freedom 108 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.961666 -0.249048 0.054780 2 6 0 5.468111 -0.160957 -1.371022 3 8 0 5.379555 0.892571 0.732452 4 7 0 1.541466 -1.677117 0.206264 5 6 0 1.409389 0.705876 -0.045852 6 6 0 2.736462 0.780615 -0.028174 7 7 0 3.494210 -0.349516 0.109507 8 6 0 2.908471 -1.616473 0.179393 9 1 0 5.328792 -1.144044 0.526726 10 1 0 6.550523 -0.114785 -1.371032 11 1 0 5.150943 -1.033604 -1.928116 12 1 0 5.087069 0.730636 -1.857939 13 1 0 5.279971 0.762881 1.666777 14 6 0 0.834364 -0.607105 0.097249 15 8 0 3.608978 -2.590913 0.218251 16 7 0 -0.507576 -0.682154 0.120738 17 1 0 3.261533 1.710726 -0.104205 18 8 0 0.632833 1.824364 -0.196652 19 1 0 -0.931238 -1.573461 0.250977 20 6 0 -1.305106 0.467508 0.092211 21 6 0 -0.714542 1.706101 -0.060510 22 6 0 -1.476755 2.860976 -0.090221 23 6 0 -2.689454 0.372527 0.218286 24 6 0 -2.846329 2.756354 0.031631 25 1 0 -0.986170 3.807772 -0.211229 26 6 0 -3.461952 1.520734 0.184885 27 8 0 -3.145355 -0.890106 0.368182 28 1 0 -3.451323 3.643854 0.005440 29 1 0 -4.528996 1.468786 0.269773 30 6 0 -4.510794 -1.167523 0.588820 31 6 0 -5.298786 -1.267122 -0.716397 32 1 0 -4.943283 -0.433790 1.260459 33 1 0 -4.524262 -2.122947 1.097334 34 7 0 -6.690317 -1.631291 -0.537585 35 1 0 -4.824598 -2.007849 -1.349666 36 1 0 -5.256114 -0.327266 -1.253943 37 1 0 -7.185543 -0.961600 0.018317 38 1 0 -6.788331 -2.526878 -0.100480 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6842580 0.1271988 0.1105625 Standard basis: 6-31G(d) (6D, 7F) There are 362 symmetry adapted cartesian basis functions of A symmetry. There are 362 symmetry adapted basis functions of A symmetry. 362 basis functions, 680 primitive gaussians, 362 cartesian basis functions 80 alpha electrons 80 beta electrons nuclear repulsion energy 1790.0480785223 Hartrees. NAtoms= 38 NActive= 38 NUniq= 38 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 362 RedAO= T EigKep= 2.98D-04 NBF= 362 NBsUse= 362 1.00D-06 EigRej= -1.00D+00 NBFU= 362 Initial guess from the checkpoint file: "gau.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000102 -0.000005 -0.000051 Ang= 0.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1056.70603232 A.U. after 10 cycles NFock= 10 Conv=0.74D-08 -V/T= 2.0014 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000009392 0.000029224 0.000010375 2 6 -0.000038810 -0.000013887 -0.000006451 3 8 0.000000246 -0.000014117 -0.000060408 4 7 -0.000085460 -0.000018865 -0.000041187 5 6 -0.000047027 -0.000015577 0.000074289 6 6 0.000011942 0.000048880 0.000022356 7 7 -0.000052526 -0.000052587 -0.000007549 8 6 0.000257730 0.000020195 0.000054052 9 1 -0.000013782 -0.000014141 0.000017569 10 1 -0.000000178 0.000007957 0.000008181 11 1 0.000012818 0.000001813 0.000005318 12 1 0.000019276 0.000008760 0.000002027 13 1 -0.000001978 0.000000548 0.000013040 14 6 0.000194244 -0.000068722 0.000067164 15 8 -0.000272324 0.000010161 -0.000046901 16 7 -0.000046340 0.000056376 -0.000149760 17 1 0.000031511 -0.000018587 0.000005620 18 8 0.000082647 0.000003653 -0.000073127 19 1 0.000017085 0.000040692 0.000041285 20 6 -0.000024914 -0.000048820 0.000005518 21 6 -0.000008978 -0.000007203 0.000015057 22 6 -0.000071811 0.000060495 -0.000016503 23 6 -0.000032750 -0.000028511 0.000192834 24 6 0.000018247 -0.000075057 0.000002967 25 1 0.000001813 -0.000001568 0.000008230 26 6 0.000032528 0.000048851 -0.000026358 27 8 0.000011305 0.000000641 -0.000078329 28 1 -0.000013937 -0.000001563 0.000000985 29 1 0.000020871 0.000014130 -0.000012709 30 6 -0.000001854 0.000058512 -0.000014789 31 6 0.000004256 -0.000041898 0.000025440 32 1 0.000007551 0.000002547 -0.000010095 33 1 -0.000004602 -0.000007423 -0.000007346 34 7 -0.000021123 0.000022540 0.000005699 35 1 -0.000004166 0.000004851 -0.000007076 36 1 0.000006724 -0.000006491 -0.000015186 37 1 0.000010067 0.000004794 -0.000006078 38 1 -0.000007692 -0.000010601 0.000001842 ------------------------------------------------------------------- Cartesian Forces: Max 0.000272324 RMS 0.000055368 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000270188 RMS 0.000030463 Search for a local minimum. Step number 87 out of a maximum of 211 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 83 84 85 86 87 DE= -2.93D-06 DEPred=-3.10D-06 R= 9.45D-01 TightC=F SS= 1.41D+00 RLast= 2.42D-02 DXNew= 2.1928D+00 7.2741D-02 Trust test= 9.45D-01 RLast= 2.42D-02 DXMaxT set to 1.30D+00 ITU= 1 1 1 1 1 1 1 1 1 1 -1 0 1 1 -1 1 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 -1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 -1 0 1 1 1 1 0 ITU= 1 1 1 1 0 1 0 Eigenvalues --- 0.00064 0.00178 0.00286 0.00292 0.00322 Eigenvalues --- 0.00585 0.00838 0.00936 0.01176 0.01362 Eigenvalues --- 0.01522 0.01550 0.01770 0.01846 0.01960 Eigenvalues --- 0.02068 0.02193 0.02270 0.02305 0.02334 Eigenvalues --- 0.02402 0.02660 0.02771 0.03118 0.03464 Eigenvalues --- 0.03818 0.04108 0.05373 0.05519 0.05576 Eigenvalues --- 0.05704 0.05853 0.06679 0.06923 0.08211 Eigenvalues --- 0.08806 0.09769 0.12139 0.12671 0.14268 Eigenvalues --- 0.14838 0.15585 0.15700 0.15965 0.16003 Eigenvalues --- 0.16025 0.16061 0.16160 0.16199 0.16558 Eigenvalues --- 0.17684 0.19019 0.20850 0.21766 0.22061 Eigenvalues --- 0.22198 0.23350 0.23577 0.24206 0.24684 Eigenvalues --- 0.25047 0.25196 0.25388 0.25908 0.26032 Eigenvalues --- 0.27430 0.28703 0.29369 0.30413 0.31702 Eigenvalues --- 0.32842 0.33552 0.33664 0.33741 0.33856 Eigenvalues --- 0.33896 0.34062 0.34256 0.35448 0.36097 Eigenvalues --- 0.36550 0.37901 0.38460 0.38737 0.38930 Eigenvalues --- 0.39078 0.39218 0.39342 0.40895 0.41667 Eigenvalues --- 0.42739 0.42797 0.43248 0.43754 0.44385 Eigenvalues --- 0.46152 0.47894 0.48538 0.51398 0.52970 Eigenvalues --- 0.53998 0.54655 0.56043 0.57472 0.58356 Eigenvalues --- 0.64775 0.75069 1.17237 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 87 86 85 84 83 82 81 80 79 78 RFO step: Lambda=-5.91732525D-06. DIIS inversion failure, remove point 10. RFO-DIIS uses 9 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.55710 -0.16998 -0.42016 -0.03673 0.15128 RFO-DIIS coefs: 0.44673 -1.01505 0.38727 0.09956 0.00000 Iteration 1 RMS(Cart)= 0.00618554 RMS(Int)= 0.00005695 Iteration 2 RMS(Cart)= 0.00002524 RMS(Int)= 0.00005649 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005649 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86414 0.00001 0.00015 -0.00012 0.00003 2.86417 R2 2.63016 0.00003 0.00001 0.00002 0.00003 2.63019 R3 2.78151 -0.00002 -0.00005 -0.00005 -0.00010 2.78141 R4 2.03401 -0.00002 0.00004 -0.00009 -0.00005 2.03396 R5 2.04732 -0.00000 0.00000 -0.00001 -0.00001 2.04732 R6 2.04620 0.00001 -0.00005 0.00006 0.00001 2.04622 R7 2.05035 -0.00002 0.00005 -0.00008 -0.00003 2.05032 R8 1.79245 -0.00001 0.00002 -0.00004 -0.00002 1.79243 R9 2.58630 -0.00002 -0.00011 0.00008 -0.00002 2.58629 R10 2.43240 -0.00012 0.00030 -0.00029 0.00001 2.43241 R11 2.51200 -0.00001 -0.00007 0.00012 0.00004 2.51204 R12 2.72216 0.00001 -0.00015 0.00024 0.00007 2.72223 R13 2.58885 -0.00003 -0.00031 0.00031 -0.00004 2.58881 R14 2.58439 -0.00005 0.00027 -0.00034 -0.00007 2.58432 R15 2.02350 0.00001 -0.00002 0.00004 0.00002 2.02352 R16 2.64099 0.00003 0.00000 0.00006 0.00008 2.64107 R17 2.26905 -0.00027 0.00020 -0.00036 -0.00015 2.26890 R18 2.54025 0.00011 -0.00087 0.00087 0.00004 2.54029 R19 1.88109 0.00003 -0.00019 0.00020 0.00000 1.88109 R20 2.64466 0.00002 -0.00039 0.00035 0.00001 2.64467 R21 2.56887 0.00003 -0.00050 0.00047 -0.00007 2.56880 R22 2.60906 -0.00000 -0.00034 0.00039 0.00003 2.60909 R23 2.63299 -0.00001 0.00016 -0.00015 0.00001 2.63300 R24 2.61547 0.00005 0.00000 0.00007 0.00007 2.61554 R25 2.60585 -0.00004 -0.00008 0.00001 -0.00006 2.60579 R26 2.02804 0.00000 -0.00004 0.00002 -0.00002 2.02802 R27 2.61592 -0.00004 0.00017 -0.00023 -0.00005 2.61587 R28 2.55257 0.00005 -0.00004 0.00015 0.00011 2.55268 R29 2.62477 0.00004 0.00022 -0.00020 0.00003 2.62480 R30 2.03034 0.00001 -0.00003 0.00006 0.00002 2.03037 R31 2.02517 0.00000 -0.00006 0.00002 -0.00004 2.02513 R32 2.66583 0.00004 -0.00015 0.00021 0.00006 2.66589 R33 2.88729 -0.00001 0.00018 -0.00015 0.00003 2.88732 R34 2.04973 0.00000 -0.00008 0.00007 -0.00000 2.04973 R35 2.04545 -0.00000 -0.00004 0.00003 -0.00001 2.04544 R36 2.73909 0.00002 -0.00000 0.00004 0.00004 2.73913 R37 2.04803 -0.00001 -0.00001 -0.00000 -0.00001 2.04802 R38 2.04764 -0.00001 0.00007 -0.00012 -0.00005 2.04759 R39 1.89233 -0.00000 0.00001 -0.00001 -0.00000 1.89233 R40 1.89232 -0.00001 0.00002 -0.00004 -0.00002 1.89229 A1 1.88603 0.00004 -0.00020 0.00018 -0.00002 1.88601 A2 1.95204 -0.00001 0.00003 -0.00001 0.00002 1.95206 A3 1.92499 -0.00001 0.00008 -0.00007 0.00001 1.92501 A4 1.91476 -0.00002 0.00007 -0.00015 -0.00007 1.91469 A5 1.94565 -0.00001 0.00021 -0.00019 0.00002 1.94567 A6 1.84107 0.00002 -0.00018 0.00022 0.00004 1.84111 A7 1.91381 0.00001 -0.00017 0.00010 -0.00007 1.91375 A8 1.91695 -0.00000 0.00022 -0.00027 -0.00004 1.91690 A9 1.93113 0.00001 -0.00004 0.00024 0.00020 1.93133 A10 1.90391 -0.00001 0.00005 -0.00011 -0.00006 1.90385 A11 1.89215 -0.00001 -0.00008 0.00010 0.00002 1.89216 A12 1.90551 -0.00000 0.00002 -0.00007 -0.00005 1.90546 A13 1.91339 -0.00000 -0.00007 -0.00006 -0.00013 1.91326 A14 2.10622 0.00000 0.00030 -0.00014 0.00014 2.10636 A15 2.03582 -0.00002 0.00001 -0.00010 -0.00006 2.03576 A16 2.11936 0.00002 -0.00081 0.00054 -0.00019 2.11917 A17 2.12801 -0.00001 0.00082 -0.00044 0.00025 2.12825 A18 2.10368 0.00000 0.00024 -0.00009 0.00014 2.10382 A19 2.13819 0.00004 -0.00058 0.00052 -0.00004 2.13814 A20 2.04120 -0.00004 0.00031 -0.00043 -0.00011 2.04110 A21 2.08547 -0.00003 -0.00006 0.00006 -0.00001 2.08546 A22 2.07326 0.00004 0.00043 -0.00025 0.00016 2.07342 A23 2.11994 -0.00001 -0.00018 0.00016 -0.00002 2.11991 A24 2.04854 -0.00000 -0.00001 -0.00002 -0.00002 2.04852 A25 2.14852 -0.00006 -0.00005 -0.00011 -0.00016 2.14836 A26 2.08611 0.00007 0.00005 0.00013 0.00018 2.08629 A27 2.14936 0.00003 -0.00022 0.00016 -0.00006 2.14930 A28 2.09499 -0.00002 0.00000 -0.00011 -0.00007 2.09492 A29 2.03882 -0.00001 0.00022 -0.00005 0.00014 2.03896 A30 2.06821 0.00000 0.00060 0.00007 0.00027 2.06848 A31 2.12078 -0.00002 0.00054 0.00016 0.00029 2.12107 A32 2.08942 0.00003 0.00092 -0.00018 0.00035 2.08976 A33 2.07120 0.00004 0.00007 0.00082 0.00061 2.07182 A34 2.08916 0.00002 0.00011 0.00010 0.00017 2.08932 A35 2.10407 -0.00001 -0.00007 -0.00011 -0.00014 2.10394 A36 2.08996 -0.00001 -0.00003 0.00001 -0.00003 2.08993 A37 2.10957 -0.00002 0.00092 -0.00059 0.00020 2.10977 A38 2.06134 0.00004 -0.00113 0.00091 -0.00014 2.06120 A39 2.11224 -0.00001 0.00024 -0.00032 -0.00006 2.11218 A40 2.07346 0.00001 -0.00012 0.00020 0.00006 2.07352 A41 2.07924 -0.00001 -0.00004 -0.00004 -0.00007 2.07918 A42 2.13048 -0.00000 0.00016 -0.00017 0.00000 2.13048 A43 2.08947 0.00002 -0.00005 0.00013 0.00007 2.08954 A44 1.99227 0.00007 -0.00063 0.00049 -0.00013 1.99214 A45 2.20145 -0.00009 0.00066 -0.00062 0.00006 2.20150 A46 2.11467 -0.00001 0.00005 -0.00007 -0.00002 2.11465 A47 2.08798 0.00001 -0.00004 0.00007 0.00003 2.08801 A48 2.08053 0.00001 -0.00001 0.00001 -0.00001 2.08053 A49 2.08656 0.00000 -0.00008 0.00005 -0.00002 2.08654 A50 2.11008 -0.00003 0.00028 -0.00031 -0.00003 2.11004 A51 2.08653 0.00003 -0.00020 0.00026 0.00005 2.08658 A52 2.12688 -0.00004 0.00040 -0.00033 0.00007 2.12695 A53 1.95887 -0.00005 0.00014 0.00002 0.00016 1.95903 A54 1.92811 0.00002 -0.00009 0.00009 0.00001 1.92811 A55 1.83289 0.00001 -0.00026 0.00007 -0.00019 1.83270 A56 1.94703 -0.00000 0.00029 -0.00027 0.00002 1.94705 A57 1.91492 0.00004 -0.00018 0.00022 0.00005 1.91497 A58 1.87678 -0.00001 0.00007 -0.00012 -0.00006 1.87672 A59 1.98900 0.00002 -0.00003 0.00010 0.00007 1.98907 A60 1.89448 0.00000 -0.00017 0.00017 -0.00000 1.89448 A61 1.92510 -0.00002 0.00021 -0.00017 0.00004 1.92514 A62 1.89696 -0.00001 -0.00000 -0.00004 -0.00004 1.89692 A63 1.89329 -0.00000 0.00009 -0.00022 -0.00013 1.89315 A64 1.86055 0.00001 -0.00010 0.00016 0.00006 1.86062 A65 1.95545 0.00000 0.00011 -0.00012 -0.00001 1.95544 A66 1.95252 -0.00001 0.00003 -0.00011 -0.00008 1.95243 A67 1.88325 -0.00000 0.00008 -0.00013 -0.00005 1.88320 D1 1.05809 0.00001 -0.00027 0.00028 0.00001 1.05810 D2 -3.13310 -0.00000 -0.00017 0.00004 -0.00013 -3.13324 D3 -1.02820 0.00000 -0.00003 -0.00006 -0.00009 -1.02829 D4 -3.11579 -0.00001 -0.00029 0.00021 -0.00008 -3.11586 D5 -1.02380 -0.00001 -0.00020 -0.00002 -0.00022 -1.02402 D6 1.08111 -0.00001 -0.00006 -0.00012 -0.00018 1.08093 D7 -1.07271 0.00001 -0.00044 0.00044 -0.00001 -1.07272 D8 1.01928 -0.00000 -0.00035 0.00020 -0.00015 1.01913 D9 3.12418 -0.00000 -0.00021 0.00010 -0.00011 3.12407 D10 -2.88222 -0.00000 -0.00000 0.00037 0.00037 -2.88185 D11 1.26859 0.00000 0.00005 0.00035 0.00040 1.26899 D12 -0.76417 0.00000 0.00010 0.00029 0.00039 -0.76378 D13 -1.39570 0.00000 0.00053 0.00068 0.00122 -1.39448 D14 1.64535 0.00000 0.00244 0.00024 0.00268 1.64803 D15 0.69684 0.00003 0.00034 0.00081 0.00116 0.69800 D16 -2.54530 0.00003 0.00226 0.00037 0.00262 -2.54267 D17 2.79448 0.00001 0.00053 0.00063 0.00116 2.79564 D18 -0.44766 0.00001 0.00244 0.00019 0.00263 -0.44503 D19 0.06420 0.00001 -0.00143 0.00026 -0.00117 0.06303 D20 -3.08269 0.00000 -0.00133 0.00035 -0.00097 -3.08366 D21 -0.00979 -0.00000 -0.00048 0.00024 -0.00024 -0.01004 D22 3.13765 -0.00001 -0.00022 -0.00016 -0.00037 3.13727 D23 0.00884 0.00000 -0.00087 0.00013 -0.00074 0.00810 D24 -3.11631 0.00001 0.00003 0.00008 0.00011 -3.11620 D25 -3.12967 -0.00001 -0.00291 0.00031 -0.00259 -3.13226 D26 0.02837 -0.00000 -0.00202 0.00026 -0.00174 0.02663 D27 -0.02862 -0.00001 0.00169 -0.00045 0.00124 -0.02739 D28 3.10730 -0.00000 0.00143 -0.00006 0.00136 3.10866 D29 3.10987 0.00001 0.00370 -0.00063 0.00310 3.11297 D30 -0.03739 0.00001 0.00345 -0.00024 0.00322 -0.03418 D31 -3.01730 -0.00001 -0.01034 0.00002 -0.01033 -3.02763 D32 0.12754 -0.00003 -0.01247 0.00021 -0.01227 0.11527 D33 3.08545 0.00001 0.00095 -0.00010 0.00086 3.08631 D34 0.04717 0.00000 -0.00103 0.00037 -0.00066 0.04651 D35 -0.07171 0.00000 0.00009 -0.00005 0.00006 -0.07165 D36 -3.10998 -0.00000 -0.00190 0.00043 -0.00146 -3.11144 D37 -3.12284 -0.00001 0.00026 -0.00013 0.00015 -3.12269 D38 0.02385 -0.00000 0.00016 -0.00021 -0.00004 0.02381 D39 -0.08386 -0.00001 0.00223 -0.00058 0.00165 -0.08221 D40 3.06283 -0.00000 0.00213 -0.00067 0.00146 3.06429 D41 0.03171 -0.00002 -0.00346 0.00016 -0.00328 0.02843 D42 3.06807 0.00002 0.00654 0.00073 0.00726 3.07533 D43 -3.10440 -0.00003 -0.00321 -0.00022 -0.00340 -3.10780 D44 -0.06804 0.00002 0.00679 0.00035 0.00714 -0.06090 D45 0.08299 -0.00002 -0.00806 -0.00037 -0.00843 0.07456 D46 -3.05720 -0.00002 -0.00840 -0.00020 -0.00860 -3.06580 D47 3.11810 0.00002 0.00199 0.00022 0.00224 3.12034 D48 -0.02209 0.00002 0.00164 0.00039 0.00207 -0.02002 D49 -0.11273 0.00002 0.01122 -0.00022 0.01102 -0.10171 D50 3.03775 0.00002 0.00993 0.00013 0.01009 3.04784 D51 0.01101 0.00000 -0.00129 0.00026 -0.00103 0.00998 D52 -3.13973 0.00000 0.00001 -0.00009 -0.00007 -3.13980 D53 -3.13197 0.00000 -0.00095 0.00009 -0.00087 -3.13284 D54 0.00047 0.00000 0.00035 -0.00026 0.00009 0.00056 D55 -3.13923 -0.00002 -0.00028 -0.00008 -0.00037 -3.13960 D56 0.00399 0.00002 -0.00013 0.00016 0.00002 0.00401 D57 0.00377 -0.00002 -0.00062 0.00009 -0.00054 0.00322 D58 -3.13620 0.00002 -0.00047 0.00033 -0.00015 -3.13635 D59 3.12914 0.00001 0.00141 -0.00006 0.00132 3.13046 D60 -0.00794 0.00000 0.00123 -0.00024 0.00097 -0.00697 D61 -0.00355 0.00001 0.00010 0.00029 0.00039 -0.00317 D62 -3.14063 0.00000 -0.00008 0.00011 0.00003 -3.14060 D63 0.00245 -0.00001 -0.00028 -0.00015 -0.00043 0.00202 D64 -3.13632 -0.00001 -0.00023 -0.00005 -0.00029 -3.13661 D65 3.13939 -0.00000 -0.00009 0.00004 -0.00006 3.13932 D66 0.00062 -0.00000 -0.00005 0.00013 0.00008 0.00069 D67 -0.00484 0.00002 0.00045 0.00005 0.00050 -0.00434 D68 3.13031 0.00002 0.00019 0.00007 0.00026 3.13057 D69 3.13492 -0.00003 0.00029 -0.00022 0.00006 3.13498 D70 -0.01312 -0.00002 0.00003 -0.00021 -0.00018 -0.01330 D71 3.07517 -0.00004 -0.00010 -0.00046 -0.00056 3.07461 D72 -0.06467 0.00000 0.00005 -0.00020 -0.00014 -0.06481 D73 0.00174 -0.00000 0.00000 -0.00002 -0.00002 0.00172 D74 -3.13350 -0.00001 0.00025 -0.00003 0.00022 -3.13328 D75 3.14052 -0.00000 -0.00004 -0.00011 -0.00015 3.14036 D76 0.00528 -0.00001 0.00021 -0.00013 0.00008 0.00537 D77 1.49499 -0.00005 -0.00064 -0.00077 -0.00141 1.49358 D78 -0.69003 -0.00003 -0.00106 -0.00050 -0.00156 -0.69158 D79 -2.70871 -0.00003 -0.00095 -0.00044 -0.00139 -2.71010 D80 3.07983 0.00001 -0.00030 0.00052 0.00022 3.08005 D81 0.96343 0.00001 -0.00015 0.00038 0.00022 0.96365 D82 -1.06902 0.00001 -0.00005 0.00017 0.00013 -1.06890 D83 -1.02877 -0.00001 -0.00009 0.00045 0.00037 -1.02840 D84 3.13802 -0.00001 0.00006 0.00031 0.00037 3.13839 D85 1.10557 -0.00001 0.00017 0.00011 0.00027 1.10584 D86 1.04913 0.00000 0.00006 0.00027 0.00033 1.04946 D87 -1.06727 -0.00000 0.00021 0.00013 0.00034 -1.06693 D88 -3.09972 -0.00000 0.00031 -0.00007 0.00024 -3.09948 D89 1.05856 -0.00001 -0.00006 -0.00040 -0.00046 1.05810 D90 -1.05891 -0.00001 -0.00027 -0.00007 -0.00033 -1.05924 D91 -3.10961 -0.00000 -0.00030 -0.00014 -0.00044 -3.11005 D92 1.05611 0.00000 -0.00051 0.00019 -0.00032 1.05580 D93 -1.09316 0.00000 -0.00038 -0.00008 -0.00046 -1.09362 D94 3.07256 0.00001 -0.00058 0.00025 -0.00033 3.07222 Item Value Threshold Converged? Maximum Force 0.000270 0.000450 YES RMS Force 0.000030 0.000300 YES Maximum Displacement 0.026634 0.001800 NO RMS Displacement 0.006186 0.001200 NO Predicted change in Energy=-1.732953D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 6.973312 -5.649959 2.701698 2 6 0 6.985403 -5.714106 4.215945 3 8 0 6.572507 -6.892887 2.220347 4 7 0 5.699415 -2.388214 1.477530 5 6 0 3.868167 -3.912959 1.762701 6 6 0 4.717711 -4.859898 2.148263 7 7 0 6.060599 -4.607571 2.204961 8 6 0 6.577819 -3.341791 1.915906 9 1 0 7.947160 -5.379396 2.331714 10 1 0 7.686073 -6.473012 4.542848 11 1 0 7.286079 -4.756315 4.621790 12 1 0 6.001759 -5.969277 4.596095 13 1 0 6.773483 -6.956224 1.295538 14 6 0 4.438872 -2.638987 1.407103 15 8 0 7.752831 -3.136969 2.053576 16 7 0 3.587220 -1.690964 0.979327 17 1 0 4.398000 -5.847400 2.411388 18 8 0 2.518670 -4.142713 1.709694 19 1 0 3.957839 -0.810607 0.699154 20 6 0 2.222260 -1.953206 0.815899 21 6 0 1.713307 -3.183531 1.181304 22 6 0 0.368290 -3.472630 1.029514 23 6 0 1.373331 -0.983598 0.286246 24 6 0 -0.464358 -2.505433 0.507342 25 1 0 0.005047 -4.438451 1.324412 26 6 0 0.025578 -1.260427 0.134239 27 8 0 1.990359 0.173574 -0.037702 28 1 0 -1.511574 -2.713973 0.388024 29 1 0 -0.645987 -0.525124 -0.261709 30 6 0 1.301607 1.236126 -0.659598 31 6 0 0.600368 2.141492 0.351869 32 1 0 0.608227 0.855859 -1.401978 33 1 0 2.065185 1.796520 -1.183524 34 7 0 -0.052153 3.292030 -0.241000 35 1 0 1.334080 2.489911 1.069375 36 1 0 -0.137420 1.579081 0.911703 37 1 0 -0.763390 3.025714 -0.893666 38 1 0 0.598324 3.884316 -0.719327 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515654 0.000000 3 O 1.391838 2.354234 0.000000 4 N 3.709498 4.496025 4.648241 0.000000 5 C 3.679783 4.356570 4.050045 2.399924 0.000000 6 C 2.453206 3.185500 2.752909 2.742781 1.329315 7 N 1.471857 2.474619 2.341998 2.363294 2.341973 8 C 2.470126 3.329291 3.564126 1.368604 2.773431 9 H 1.076324 2.141806 2.047616 3.837859 4.371773 10 H 2.138991 1.083394 2.609662 5.479832 5.372104 11 H 2.140835 1.082811 3.292575 4.244029 4.535170 12 H 2.152817 1.084981 2.612085 4.758243 4.099851 13 H 1.929649 3.180652 0.948512 4.696112 4.233269 14 C 4.143104 4.881677 4.827984 1.287173 1.440541 15 O 2.709765 3.450567 3.940545 2.260306 3.972075 16 N 5.486876 6.181344 6.124710 2.279414 2.372734 17 H 2.599133 3.157348 2.420335 3.812052 2.107980 18 O 4.806214 5.357450 4.925222 3.639960 1.369941 19 H 6.043392 6.751168 6.792985 2.475439 3.280817 20 C 6.308305 6.956451 6.730347 3.566173 2.728750 21 C 6.005207 6.588464 6.200867 4.075455 2.348086 22 C 7.152850 7.678785 7.183909 5.458714 3.602858 23 C 7.679135 8.325599 8.105052 4.701819 4.121320 24 C 8.367924 8.918983 8.467680 6.240761 4.725233 25 H 7.205649 7.662482 7.068131 6.054150 3.923255 26 C 8.609926 9.216005 8.884747 5.938750 4.945028 27 O 8.139266 8.815256 8.719503 4.755604 4.844312 28 H 9.271805 9.790423 9.282946 7.300102 5.680573 29 H 9.648804 10.257340 9.940607 6.838141 5.996102 30 C 9.533347 10.216760 10.107290 6.086367 6.242422 31 C 10.336480 10.835598 10.989889 6.912715 7.023200 32 H 9.983993 10.742154 10.427701 6.688480 6.586655 33 H 9.728037 10.477228 10.363787 6.148238 6.673015 34 N 11.746309 12.267927 12.396648 8.264323 8.443671 35 H 10.036080 10.447213 10.807533 6.558875 6.920913 36 H 10.296873 10.716492 10.886226 7.080129 6.850652 37 H 12.167600 12.748975 12.723644 8.757912 8.755157 38 H 11.968553 12.541187 12.668096 8.378063 8.811914 6 7 8 9 10 6 C 0.000000 7 N 1.367564 0.000000 8 C 2.412186 1.397594 0.000000 9 H 3.276106 2.042276 2.489945 0.000000 10 H 4.140936 3.404079 4.234808 2.480580 0.000000 11 H 3.567293 2.713851 3.134377 2.463677 1.764447 12 H 2.978486 2.752313 3.797228 3.043019 1.758835 13 H 3.057437 2.617523 3.672502 2.222064 3.407542 14 C 2.357862 2.672434 2.308226 4.546739 5.922581 15 O 3.491332 2.247050 1.200649 2.267951 4.162945 16 N 3.561820 4.015766 3.542046 5.868778 7.236523 17 H 1.070799 2.084232 3.357855 3.580770 3.968115 18 O 2.354247 3.606473 4.142546 5.602213 6.337122 19 H 4.367388 4.594126 3.840791 6.281223 7.793366 20 C 4.056024 4.869086 4.702029 6.841853 8.010746 21 C 3.573746 4.687719 4.922211 6.708665 7.602276 22 C 4.700380 5.922174 6.273839 7.922799 8.654233 23 C 5.447723 6.227771 5.941680 8.168366 9.386322 24 C 5.923678 7.062291 7.230200 9.074228 9.922526 25 H 4.802660 6.121575 6.689832 8.060843 8.572977 26 C 6.247287 7.205050 7.101990 9.194904 10.261095 27 O 6.128028 6.667513 6.100750 8.481337 9.879256 28 H 6.819635 8.014036 8.256322 10.017487 10.769849 29 H 7.305305 8.229771 8.053508 10.204507 11.308597 30 C 7.530960 8.062413 7.445062 9.842583 11.280854 31 C 8.318595 8.876820 8.260904 10.698547 11.915587 32 H 7.884285 8.519826 8.016523 10.328543 11.796153 33 H 7.902189 8.273908 7.508167 9.922111 11.522625 34 N 9.742387 10.283587 9.623738 12.074828 13.346212 35 H 8.162883 8.602546 7.888103 10.356270 11.521581 36 H 8.158544 8.852267 8.385573 10.760914 11.799512 37 H 10.073662 10.697446 10.115936 12.526876 13.826602 38 H 10.082346 10.511901 9.742455 12.211904 13.608854 11 12 13 14 15 11 H 0.000000 12 H 1.766753 0.000000 13 H 4.020734 3.530340 0.000000 14 C 4.787889 4.868585 4.909317 0.000000 15 O 3.071784 4.189585 4.015028 3.412951 0.000000 16 N 6.028721 6.100407 6.162404 1.344266 4.538420 17 H 3.797018 2.712902 2.849129 3.362168 4.327742 18 O 5.620053 4.878478 5.117695 2.457627 5.340994 19 H 6.483276 6.780534 6.786173 2.018801 4.652783 20 C 6.927084 6.686054 6.780404 2.394407 5.789677 21 C 6.735457 6.149146 6.312816 2.788587 6.102366 22 C 7.899879 7.119671 7.296074 4.172190 7.462761 23 C 8.245661 8.053207 8.114960 3.659805 6.961213 24 C 9.058942 8.398022 8.533295 4.986889 8.385217 25 H 7.999198 7.000563 7.221616 4.785782 7.890100 26 C 9.223569 8.820213 8.906455 4.795599 8.180201 27 O 8.605772 8.677443 8.688488 3.999146 6.967009 28 H 9.974700 9.206249 9.352136 6.037545 9.422430 29 H 10.230797 9.870642 9.941459 5.754054 9.095186 30 C 9.980797 10.081248 10.043833 5.397238 8.252488 31 C 10.512408 10.628879 11.034777 6.220982 9.050729 32 H 10.600754 10.566435 10.310947 5.897349 8.884193 33 H 10.193089 10.450273 10.243259 5.658574 8.195575 34 N 11.927792 12.075559 12.408745 7.619875 10.368938 35 H 10.027649 10.285079 10.902648 6.004947 8.592485 36 H 10.440802 10.403940 10.989056 6.243394 9.262887 37 H 12.480953 12.522563 12.697880 8.027821 10.917459 38 H 12.161994 12.431577 12.637626 7.862887 10.400692 16 17 18 19 20 16 N 0.000000 17 H 4.470361 0.000000 18 O 2.772420 2.632529 0.000000 19 H 0.995431 5.338049 3.767669 0.000000 20 C 1.399499 4.737529 2.383416 2.081200 0.000000 21 C 2.404184 3.977044 1.359352 3.301690 1.380672 22 C 3.679451 4.877260 2.352826 4.481112 2.406550 23 C 2.425291 6.109126 3.649386 2.622995 1.393324 24 C 4.159497 6.199730 3.608988 4.739731 2.760086 25 H 4.527663 4.739693 2.560117 5.401551 3.369133 26 C 3.685760 6.733780 4.123729 3.998017 2.402085 27 O 2.657219 6.931587 4.686453 2.320031 2.303389 28 H 5.233917 6.988235 4.475598 5.799489 3.834496 29 H 4.562827 7.804734 5.195040 4.711684 3.380458 30 C 4.059305 8.318350 6.002224 3.618133 3.632703 31 C 4.899256 9.082182 6.709308 4.484206 4.428590 32 H 4.585992 8.592894 6.190156 4.290893 3.926185 33 H 4.376878 8.763272 6.621998 3.731451 4.252388 34 N 6.290028 10.505627 8.104921 5.813394 5.813990 35 H 4.750207 8.983283 6.767937 4.232564 4.538106 36 H 4.956886 8.830159 6.358501 4.746255 4.249037 37 H 6.684532 10.784038 8.302756 6.288437 6.051971 38 H 6.550013 10.906200 8.603550 5.944807 6.250659 21 22 23 24 25 21 C 0.000000 22 C 1.384084 0.000000 23 C 2.399253 2.785289 0.000000 24 C 2.378290 1.378926 2.396240 0.000000 25 H 2.124489 1.073182 3.858237 2.150465 0.000000 26 C 2.764616 2.410977 1.384260 1.388987 3.393637 27 O 3.582302 4.130963 1.350820 3.674206 5.202652 28 H 3.354047 2.126255 3.365595 1.074424 2.480077 29 H 3.836102 3.373990 2.141984 2.132148 4.272441 30 C 4.805391 5.088866 2.413905 4.298796 6.149649 31 C 5.502951 5.659632 3.219933 4.769878 6.678016 32 H 4.920490 4.970467 2.611338 4.011762 5.985545 33 H 5.524232 5.961621 3.219929 5.269195 7.029137 34 N 6.860953 6.895767 4.537729 5.860077 7.887592 35 H 5.687204 6.040384 3.560913 5.338888 7.059290 36 H 5.116674 5.078327 3.039884 4.117482 6.033350 37 H 6.999589 6.870793 4.693863 5.713653 7.824584 38 H 7.403380 7.565448 5.030745 6.592640 8.590535 26 27 28 29 30 26 C 0.000000 27 O 2.438501 0.000000 28 H 2.130737 4.558806 0.000000 29 H 1.071655 2.736545 2.441814 0.000000 30 C 2.913967 1.410727 4.961329 2.655831 0.000000 31 C 3.456993 2.440604 5.295012 3.006779 1.527904 32 H 2.679200 2.058410 4.521214 2.186408 1.084669 33 H 3.904026 1.988080 5.967203 3.686492 1.082401 34 N 4.568556 3.733357 6.212701 3.863124 2.496924 35 H 4.080649 2.649857 5.970126 3.844852 2.135973 36 H 2.948530 2.721079 4.537935 2.462360 2.158102 37 H 4.477730 4.055923 5.928450 3.608545 2.742559 38 H 5.246426 4.021440 7.015363 4.604441 2.740636 31 32 33 34 35 31 C 0.000000 32 H 2.174602 0.000000 33 H 2.149913 1.747938 0.000000 34 N 1.449487 2.778291 2.758264 0.000000 35 H 1.083764 3.050340 2.467968 2.069328 0.000000 36 H 1.083537 2.536171 3.047741 2.066443 1.737753 37 H 2.047691 2.616865 3.097705 1.001377 2.922327 38 H 2.045702 3.104458 2.593464 1.001359 2.384356 36 37 38 36 H 0.000000 37 H 2.396652 0.000000 38 H 2.918165 1.619215 0.000000 Stoichiometry C14H16N4O4 Framework group C1[X(C14H16N4O4)] Deg. of freedom 108 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.961835 -0.249879 0.047074 2 6 0 5.462960 -0.160423 -1.380538 3 8 0 5.382634 0.890913 0.724376 4 7 0 1.541619 -1.676414 0.212918 5 6 0 1.409572 0.706534 -0.039593 6 6 0 2.736774 0.780519 -0.027783 7 7 0 3.494608 -0.349831 0.107230 8 6 0 2.908542 -1.616448 0.181231 9 1 0 5.330417 -1.145473 0.516681 10 1 0 6.545377 -0.114600 -1.384489 11 1 0 5.143520 -1.032465 -1.937296 12 1 0 5.080407 0.731691 -1.865276 13 1 0 5.286786 0.760037 1.658913 14 6 0 0.834501 -0.606208 0.105873 15 8 0 3.608527 -2.591202 0.219089 16 7 0 -0.507398 -0.680933 0.133701 17 1 0 3.261994 1.710384 -0.105909 18 8 0 0.633178 1.825868 -0.184656 19 1 0 -0.931132 -1.572388 0.262694 20 6 0 -1.305238 0.468340 0.098778 21 6 0 -0.714721 1.706860 -0.054881 22 6 0 -1.477525 2.861209 -0.090906 23 6 0 -2.690063 0.372959 0.219249 24 6 0 -2.847467 2.756201 0.026005 25 1 0 -0.986961 3.807931 -0.212499 26 6 0 -3.463036 1.520631 0.180041 27 8 0 -3.145800 -0.889630 0.370536 28 1 0 -3.452842 3.643307 -0.004851 29 1 0 -4.530359 1.468258 0.260808 30 6 0 -4.511892 -1.167423 0.586812 31 6 0 -5.295597 -1.268793 -0.720865 32 1 0 -4.946961 -0.433265 1.256314 33 1 0 -4.526465 -2.122308 1.096296 34 7 0 -6.687646 -1.633109 -0.546264 35 1 0 -4.819157 -2.010153 -1.351686 36 1 0 -5.251512 -0.329579 -1.259368 37 1 0 -7.184779 -0.963102 0.007545 38 1 0 -6.786809 -2.528337 -0.108711 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6837033 0.1272099 0.1105767 Standard basis: 6-31G(d) (6D, 7F) There are 362 symmetry adapted cartesian basis functions of A symmetry. There are 362 symmetry adapted basis functions of A symmetry. 362 basis functions, 680 primitive gaussians, 362 cartesian basis functions 80 alpha electrons 80 beta electrons nuclear repulsion energy 1790.0165563356 Hartrees. NAtoms= 38 NActive= 38 NUniq= 38 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 362 RedAO= T EigKep= 2.98D-04 NBF= 362 NBsUse= 362 1.00D-06 EigRej= -1.00D+00 NBFU= 362 Initial guess from the checkpoint file: "gau.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000002 -0.000025 -0.000026 Ang= -0.00 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1056.70603420 A.U. after 11 cycles NFock= 11 Conv=0.45D-08 -V/T= 2.0014 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000052518 0.000008110 0.000029000 2 6 -0.000004430 -0.000002381 -0.000015618 3 8 0.000026385 -0.000023188 -0.000043639 4 7 -0.000119394 0.000001322 -0.000032039 5 6 -0.000013529 -0.000002182 0.000051067 6 6 -0.000039416 0.000029018 0.000004272 7 7 0.000018045 0.000024469 -0.000019562 8 6 0.000133631 -0.000001410 0.000015230 9 1 -0.000005991 -0.000005287 0.000012360 10 1 -0.000003674 0.000003601 0.000013451 11 1 0.000009468 0.000005614 0.000011300 12 1 0.000008687 0.000004545 -0.000005228 13 1 -0.000013181 -0.000009963 -0.000003456 14 6 0.000147368 -0.000022922 0.000034049 15 8 -0.000136949 0.000003664 -0.000008934 16 7 -0.000017734 -0.000034770 -0.000110080 17 1 0.000021886 -0.000010270 0.000006109 18 8 0.000031638 -0.000021723 -0.000040044 19 1 0.000005737 0.000027264 0.000043254 20 6 -0.000016218 -0.000039666 0.000019744 21 6 0.000037178 0.000028540 0.000023381 22 6 -0.000037906 0.000036663 -0.000025214 23 6 0.000013375 -0.000004713 0.000143362 24 6 0.000008053 -0.000047939 -0.000002571 25 1 -0.000001894 -0.000007765 0.000009129 26 6 0.000029988 0.000048684 -0.000014694 27 8 -0.000034661 -0.000006893 -0.000057750 28 1 -0.000003028 -0.000002440 0.000003798 29 1 0.000011630 0.000021252 -0.000027611 30 6 0.000015026 0.000043868 -0.000011611 31 6 -0.000004137 -0.000030627 0.000022985 32 1 -0.000012503 -0.000019586 -0.000004038 33 1 -0.000011984 0.000005961 -0.000008168 34 7 0.000003220 0.000009782 0.000000912 35 1 -0.000004281 0.000003021 0.000000641 36 1 0.000011309 -0.000015529 -0.000001050 37 1 0.000003341 0.000001202 -0.000006030 38 1 -0.000002536 0.000002676 -0.000006708 ------------------------------------------------------------------- Cartesian Forces: Max 0.000147368 RMS 0.000037060 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000134424 RMS 0.000023339 Search for a local minimum. Step number 88 out of a maximum of 211 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 83 84 85 86 87 88 DE= -1.88D-06 DEPred=-1.73D-06 R= 1.09D+00 TightC=F SS= 1.41D+00 RLast= 2.91D-02 DXNew= 2.1928D+00 8.7280D-02 Trust test= 1.09D+00 RLast= 2.91D-02 DXMaxT set to 1.30D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 -1 0 1 1 -1 1 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 -1 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -1 0 1 1 1 1 ITU= 0 1 1 1 1 0 1 0 Eigenvalues --- 0.00059 0.00152 0.00261 0.00292 0.00320 Eigenvalues --- 0.00589 0.00819 0.00911 0.01149 0.01362 Eigenvalues --- 0.01535 0.01556 0.01788 0.01846 0.01958 Eigenvalues --- 0.02079 0.02203 0.02282 0.02315 0.02354 Eigenvalues --- 0.02402 0.02660 0.02772 0.03257 0.03461 Eigenvalues --- 0.03825 0.04144 0.05370 0.05522 0.05565 Eigenvalues --- 0.05679 0.05828 0.06550 0.06956 0.08246 Eigenvalues --- 0.08821 0.09723 0.12125 0.12671 0.14258 Eigenvalues --- 0.14896 0.15556 0.15708 0.15966 0.16007 Eigenvalues --- 0.16026 0.16079 0.16158 0.16209 0.16589 Eigenvalues --- 0.17794 0.19013 0.20872 0.21779 0.22059 Eigenvalues --- 0.22160 0.23243 0.23582 0.24232 0.24761 Eigenvalues --- 0.25072 0.25270 0.25426 0.25892 0.26027 Eigenvalues --- 0.27535 0.28708 0.29389 0.30228 0.31696 Eigenvalues --- 0.33020 0.33550 0.33666 0.33739 0.33861 Eigenvalues --- 0.33898 0.34068 0.34330 0.35448 0.36097 Eigenvalues --- 0.36421 0.37917 0.38545 0.38737 0.38926 Eigenvalues --- 0.39120 0.39165 0.39317 0.41044 0.41655 Eigenvalues --- 0.42709 0.42797 0.43140 0.43864 0.44438 Eigenvalues --- 0.45815 0.47764 0.48119 0.51259 0.53021 Eigenvalues --- 0.54263 0.54678 0.56075 0.57549 0.59470 Eigenvalues --- 0.64464 0.74811 1.17537 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 88 87 86 85 84 83 82 81 80 79 RFO step: Lambda=-4.59205164D-06. DIIS inversion failure, remove point 10. RFO-DIIS uses 9 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.82888 -0.33555 -0.25135 -0.31521 0.19870 RFO-DIIS coefs: -0.13944 0.06773 -0.25366 0.19990 0.00000 Iteration 1 RMS(Cart)= 0.00948255 RMS(Int)= 0.00006220 Iteration 2 RMS(Cart)= 0.00006079 RMS(Int)= 0.00005954 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005954 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86417 0.00000 0.00005 -0.00003 0.00002 2.86419 R2 2.63019 0.00004 0.00009 -0.00001 0.00008 2.63027 R3 2.78141 -0.00001 -0.00011 0.00000 -0.00010 2.78130 R4 2.03396 -0.00001 -0.00007 0.00002 -0.00005 2.03390 R5 2.04732 -0.00000 0.00003 -0.00002 0.00000 2.04732 R6 2.04622 0.00001 0.00002 0.00001 0.00004 2.04625 R7 2.05032 -0.00001 -0.00001 -0.00002 -0.00003 2.05029 R8 1.79243 0.00000 0.00006 -0.00005 0.00001 1.79244 R9 2.58629 -0.00000 -0.00006 0.00011 0.00003 2.58632 R10 2.43241 -0.00012 0.00020 -0.00032 -0.00011 2.43230 R11 2.51204 -0.00004 -0.00005 0.00002 -0.00001 2.51203 R12 2.72223 -0.00000 -0.00008 0.00007 0.00003 2.72226 R13 2.58881 -0.00002 -0.00043 0.00036 -0.00002 2.58879 R14 2.58432 -0.00001 0.00019 -0.00020 -0.00002 2.58430 R15 2.02352 0.00000 0.00002 0.00001 0.00003 2.02355 R16 2.64107 0.00000 0.00016 -0.00006 0.00006 2.64113 R17 2.26890 -0.00013 -0.00019 -0.00002 -0.00021 2.26869 R18 2.54029 0.00001 -0.00048 0.00055 0.00002 2.54031 R19 1.88109 0.00001 -0.00013 0.00015 0.00002 1.88111 R20 2.64467 -0.00002 -0.00020 0.00015 -0.00010 2.64457 R21 2.56880 0.00001 -0.00057 0.00055 0.00003 2.56883 R22 2.60909 -0.00002 -0.00027 0.00025 0.00001 2.60910 R23 2.63300 0.00000 0.00011 -0.00012 -0.00000 2.63300 R24 2.61554 0.00003 0.00000 0.00004 0.00006 2.61560 R25 2.60579 -0.00002 -0.00009 0.00006 -0.00004 2.60575 R26 2.02802 0.00001 -0.00003 0.00004 0.00001 2.02803 R27 2.61587 -0.00004 0.00008 -0.00009 -0.00003 2.61584 R28 2.55268 -0.00001 0.00013 -0.00002 0.00011 2.55279 R29 2.62480 0.00003 0.00024 -0.00020 0.00001 2.62481 R30 2.03037 0.00000 -0.00001 0.00002 0.00001 2.03038 R31 2.02513 0.00002 -0.00007 0.00007 -0.00000 2.02513 R32 2.66589 0.00001 0.00004 0.00003 0.00007 2.66595 R33 2.88732 -0.00001 0.00011 -0.00012 -0.00001 2.88731 R34 2.04973 0.00002 -0.00001 0.00003 0.00002 2.04975 R35 2.04544 -0.00000 -0.00002 0.00001 -0.00000 2.04544 R36 2.73913 0.00001 0.00006 -0.00001 0.00005 2.73918 R37 2.04802 -0.00000 -0.00001 0.00000 -0.00001 2.04801 R38 2.04759 -0.00000 -0.00001 -0.00002 -0.00003 2.04756 R39 1.89233 0.00000 0.00001 0.00000 0.00001 1.89234 R40 1.89229 0.00000 -0.00000 0.00001 0.00000 1.89230 A1 1.88601 0.00002 -0.00011 0.00007 -0.00004 1.88597 A2 1.95206 -0.00001 -0.00014 0.00011 -0.00004 1.95203 A3 1.92501 -0.00000 0.00006 -0.00005 0.00001 1.92502 A4 1.91469 -0.00000 0.00002 0.00007 0.00009 1.91478 A5 1.94567 -0.00001 0.00019 -0.00023 -0.00004 1.94563 A6 1.84111 0.00001 -0.00001 0.00003 0.00002 1.84112 A7 1.91375 0.00002 0.00004 0.00003 0.00007 1.91382 A8 1.91690 0.00001 -0.00004 -0.00001 -0.00004 1.91686 A9 1.93133 -0.00001 0.00013 0.00002 0.00015 1.93148 A10 1.90385 -0.00001 -0.00005 -0.00004 -0.00009 1.90376 A11 1.89216 -0.00001 -0.00006 0.00005 -0.00002 1.89215 A12 1.90546 -0.00000 -0.00002 -0.00006 -0.00008 1.90538 A13 1.91326 0.00003 -0.00029 0.00020 -0.00009 1.91317 A14 2.10636 -0.00001 0.00025 -0.00016 0.00013 2.10649 A15 2.03576 -0.00001 0.00004 -0.00013 -0.00013 2.03563 A16 2.11917 0.00001 -0.00048 0.00040 -0.00026 2.11891 A17 2.12825 0.00001 0.00040 -0.00027 0.00039 2.12864 A18 2.10382 -0.00001 0.00018 -0.00009 0.00014 2.10396 A19 2.13814 0.00003 -0.00020 0.00025 0.00002 2.13816 A20 2.04110 -0.00002 0.00000 -0.00015 -0.00017 2.04092 A21 2.08546 -0.00005 -0.00013 -0.00008 -0.00022 2.08524 A22 2.07342 0.00005 0.00045 -0.00012 0.00032 2.07375 A23 2.11991 0.00000 -0.00013 0.00018 0.00004 2.11995 A24 2.04852 -0.00001 -0.00003 -0.00005 -0.00010 2.04842 A25 2.14836 -0.00002 -0.00023 0.00015 -0.00007 2.14829 A26 2.08629 0.00003 0.00026 -0.00009 0.00017 2.08646 A27 2.14930 0.00004 -0.00017 0.00025 0.00007 2.14937 A28 2.09492 -0.00003 0.00005 -0.00015 -0.00023 2.09469 A29 2.03896 -0.00001 0.00012 -0.00010 0.00016 2.03912 A30 2.06848 -0.00001 0.00024 -0.00003 0.00036 2.06884 A31 2.12107 0.00000 -0.00016 0.00031 0.00049 2.12156 A32 2.08976 0.00001 0.00050 -0.00021 0.00044 2.09021 A33 2.07182 -0.00000 -0.00024 0.00047 0.00073 2.07255 A34 2.08932 0.00000 0.00009 -0.00004 0.00019 2.08952 A35 2.10394 -0.00000 -0.00000 -0.00003 -0.00015 2.10378 A36 2.08993 -0.00000 -0.00009 0.00006 -0.00004 2.08989 A37 2.10977 0.00000 0.00044 -0.00036 0.00032 2.11009 A38 2.06120 0.00001 -0.00065 0.00059 -0.00024 2.06096 A39 2.11218 -0.00001 0.00020 -0.00022 -0.00007 2.11212 A40 2.07352 0.00001 -0.00008 0.00013 0.00010 2.07362 A41 2.07918 -0.00001 -0.00007 0.00001 -0.00008 2.07910 A42 2.13048 -0.00000 0.00014 -0.00014 -0.00001 2.13046 A43 2.08954 0.00002 0.00005 0.00001 0.00009 2.08963 A44 1.99214 0.00010 -0.00038 0.00049 0.00010 1.99224 A45 2.20150 -0.00012 0.00032 -0.00050 -0.00019 2.20131 A46 2.11465 -0.00001 0.00003 -0.00007 -0.00005 2.11460 A47 2.08801 0.00000 -0.00003 0.00005 0.00002 2.08803 A48 2.08053 0.00001 -0.00000 0.00002 0.00002 2.08055 A49 2.08654 -0.00001 -0.00011 0.00009 -0.00003 2.08651 A50 2.11004 -0.00002 0.00014 -0.00022 -0.00008 2.10997 A51 2.08658 0.00003 -0.00003 0.00013 0.00011 2.08669 A52 2.12695 -0.00009 0.00005 -0.00018 -0.00013 2.12682 A53 1.95903 -0.00005 0.00022 -0.00022 0.00001 1.95904 A54 1.92811 0.00001 -0.00017 0.00009 -0.00007 1.92804 A55 1.83270 0.00003 -0.00018 0.00014 -0.00004 1.83266 A56 1.94705 0.00001 0.00021 -0.00016 0.00005 1.94710 A57 1.91497 0.00002 -0.00021 0.00025 0.00004 1.91501 A58 1.87672 -0.00000 0.00009 -0.00008 0.00001 1.87673 A59 1.98907 -0.00001 0.00004 -0.00004 -0.00000 1.98907 A60 1.89448 0.00001 -0.00017 0.00019 0.00002 1.89450 A61 1.92514 -0.00001 0.00021 -0.00020 0.00001 1.92515 A62 1.89692 -0.00000 -0.00000 -0.00007 -0.00008 1.89685 A63 1.89315 0.00002 -0.00003 0.00005 0.00001 1.89317 A64 1.86062 -0.00000 -0.00004 0.00008 0.00004 1.86066 A65 1.95544 -0.00000 0.00004 -0.00007 -0.00004 1.95540 A66 1.95243 0.00001 0.00000 -0.00004 -0.00003 1.95240 A67 1.88320 -0.00001 0.00005 -0.00011 -0.00006 1.88315 D1 1.05810 -0.00001 0.00005 -0.00016 -0.00011 1.05799 D2 -3.13324 -0.00000 -0.00000 -0.00019 -0.00020 -3.13343 D3 -1.02829 -0.00001 0.00003 -0.00026 -0.00023 -1.02853 D4 -3.11586 0.00000 -0.00009 0.00004 -0.00004 -3.11591 D5 -1.02402 0.00000 -0.00014 0.00001 -0.00013 -1.02415 D6 1.08093 0.00000 -0.00011 -0.00005 -0.00017 1.08076 D7 -1.07272 -0.00000 -0.00015 0.00011 -0.00004 -1.07276 D8 1.01913 -0.00000 -0.00021 0.00008 -0.00013 1.01900 D9 3.12407 -0.00000 -0.00018 0.00001 -0.00016 3.12391 D10 -2.88185 -0.00001 -0.00062 -0.00005 -0.00067 -2.88252 D11 1.26899 -0.00000 -0.00039 -0.00027 -0.00065 1.26833 D12 -0.76378 -0.00000 -0.00050 -0.00021 -0.00071 -0.76449 D13 -1.39448 0.00000 0.00175 0.00020 0.00195 -1.39253 D14 1.64803 -0.00000 0.00359 -0.00001 0.00358 1.65161 D15 0.69800 0.00002 0.00153 0.00041 0.00194 0.69993 D16 -2.54267 0.00002 0.00337 0.00019 0.00357 -2.53911 D17 2.79564 0.00001 0.00176 0.00019 0.00195 2.79759 D18 -0.44503 0.00001 0.00360 -0.00002 0.00358 -0.44145 D19 0.06303 0.00001 -0.00120 -0.00009 -0.00129 0.06174 D20 -3.08366 0.00001 -0.00099 0.00012 -0.00087 -3.08452 D21 -0.01004 -0.00000 -0.00069 0.00017 -0.00052 -0.01056 D22 3.13727 -0.00001 -0.00086 0.00031 -0.00055 3.13672 D23 0.00810 0.00001 -0.00104 -0.00000 -0.00105 0.00705 D24 -3.11620 0.00001 0.00029 -0.00024 0.00004 -3.11615 D25 -3.13226 -0.00000 -0.00421 0.00027 -0.00393 -3.13619 D26 0.02663 -0.00000 -0.00288 0.00003 -0.00284 0.02380 D27 -0.02739 -0.00001 0.00186 -0.00013 0.00174 -0.02565 D28 3.10866 -0.00000 0.00202 -0.00026 0.00177 3.11043 D29 3.11297 0.00000 0.00501 -0.00040 0.00463 3.11760 D30 -0.03418 0.00001 0.00517 -0.00053 0.00467 -0.02951 D31 -3.02763 -0.00001 -0.01631 0.00003 -0.01625 -3.04388 D32 0.11527 -0.00002 -0.01962 0.00032 -0.01928 0.09598 D33 3.08631 -0.00000 0.00110 -0.00016 0.00096 3.08726 D34 0.04651 0.00000 -0.00082 0.00008 -0.00073 0.04578 D35 -0.07165 0.00000 -0.00015 0.00007 -0.00007 -0.07172 D36 -3.11144 0.00000 -0.00207 0.00031 -0.00176 -3.11321 D37 -3.12269 -0.00000 0.00011 0.00019 0.00031 -3.12238 D38 0.02381 -0.00001 -0.00009 -0.00002 -0.00010 0.02371 D39 -0.08221 -0.00001 0.00200 -0.00004 0.00196 -0.08026 D40 3.06429 -0.00001 0.00180 -0.00025 0.00155 3.06583 D41 0.02843 -0.00002 -0.00512 -0.00041 -0.00550 0.02293 D42 3.07533 0.00002 0.01140 0.00039 0.01179 3.08713 D43 -3.10780 -0.00002 -0.00527 -0.00028 -0.00553 -3.11333 D44 -0.06090 0.00001 0.01125 0.00052 0.01176 -0.04913 D45 0.07456 -0.00002 -0.01328 -0.00029 -0.01358 0.06099 D46 -3.06580 -0.00001 -0.01360 0.00001 -0.01360 -3.07939 D47 3.12034 0.00002 0.00337 0.00053 0.00392 3.12426 D48 -0.02002 0.00002 0.00305 0.00083 0.00390 -0.01612 D49 -0.10171 0.00001 0.01763 -0.00007 0.01755 -0.08416 D50 3.04784 0.00001 0.01590 -0.00031 0.01559 3.06342 D51 0.00998 0.00000 -0.00171 0.00003 -0.00170 0.00828 D52 -3.13980 0.00001 0.00005 0.00028 0.00033 -3.13948 D53 -3.13284 0.00000 -0.00140 -0.00026 -0.00167 -3.13451 D54 0.00056 0.00001 0.00036 -0.00002 0.00035 0.00091 D55 -3.13960 -0.00002 -0.00064 -0.00009 -0.00073 -3.14033 D56 0.00401 0.00002 -0.00015 -0.00012 -0.00027 0.00374 D57 0.00322 -0.00001 -0.00096 0.00021 -0.00075 0.00247 D58 -3.13635 0.00002 -0.00046 0.00017 -0.00029 -3.13665 D59 3.13046 0.00001 0.00217 0.00008 0.00224 3.13270 D60 -0.00697 0.00001 0.00173 0.00013 0.00185 -0.00512 D61 -0.00317 0.00000 0.00042 -0.00016 0.00027 -0.00290 D62 -3.14060 0.00000 -0.00002 -0.00010 -0.00012 -3.14072 D63 0.00202 -0.00001 -0.00063 0.00014 -0.00049 0.00153 D64 -3.13661 -0.00001 -0.00045 0.00022 -0.00023 -3.13684 D65 3.13932 -0.00000 -0.00017 0.00008 -0.00009 3.13923 D66 0.00069 -0.00000 0.00001 0.00016 0.00017 0.00086 D67 -0.00434 0.00001 0.00076 -0.00023 0.00053 -0.00381 D68 3.13057 0.00002 0.00064 -0.00017 0.00048 3.13105 D69 3.13498 -0.00003 0.00020 -0.00019 0.00002 3.13499 D70 -0.01330 -0.00001 0.00009 -0.00013 -0.00004 -0.01334 D71 3.07461 -0.00001 -0.00268 0.00039 -0.00229 3.07233 D72 -0.06481 0.00003 -0.00215 0.00035 -0.00180 -0.06661 D73 0.00172 -0.00000 0.00004 0.00006 0.00010 0.00182 D74 -3.13328 -0.00001 0.00015 -0.00000 0.00015 -3.13313 D75 3.14036 -0.00000 -0.00014 -0.00002 -0.00016 3.14020 D76 0.00537 -0.00001 -0.00003 -0.00008 -0.00011 0.00526 D77 1.49358 -0.00002 0.00087 -0.00019 0.00068 1.49426 D78 -0.69158 0.00000 0.00056 0.00011 0.00067 -0.69092 D79 -2.71010 -0.00001 0.00063 0.00008 0.00071 -2.70939 D80 3.08005 0.00001 0.00014 -0.00018 -0.00004 3.08001 D81 0.96365 0.00001 0.00025 -0.00020 0.00005 0.96370 D82 -1.06890 0.00002 0.00028 -0.00030 -0.00002 -1.06892 D83 -1.02840 -0.00001 0.00025 -0.00035 -0.00010 -1.02850 D84 3.13839 -0.00001 0.00035 -0.00036 -0.00001 3.13838 D85 1.10584 -0.00001 0.00039 -0.00047 -0.00007 1.10577 D86 1.04946 -0.00001 0.00036 -0.00039 -0.00003 1.04943 D87 -1.06693 -0.00000 0.00046 -0.00040 0.00006 -1.06687 D88 -3.09948 0.00000 0.00050 -0.00051 -0.00000 -3.09949 D89 1.05810 -0.00001 -0.00044 -0.00015 -0.00059 1.05751 D90 -1.05924 -0.00000 -0.00054 0.00007 -0.00047 -1.05971 D91 -3.11005 -0.00000 -0.00064 0.00002 -0.00062 -3.11068 D92 1.05580 0.00000 -0.00074 0.00023 -0.00051 1.05529 D93 -1.09362 0.00000 -0.00071 0.00010 -0.00061 -1.09423 D94 3.07222 0.00001 -0.00081 0.00032 -0.00049 3.07173 Item Value Threshold Converged? Maximum Force 0.000134 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.040572 0.001800 NO RMS Displacement 0.009486 0.001200 NO Predicted change in Energy=-1.740470D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 6.973510 -5.647122 2.709093 2 6 0 6.977377 -5.707292 4.223560 3 8 0 6.577414 -6.892030 2.228847 4 7 0 5.701100 -2.391937 1.465787 5 6 0 3.870453 -3.917602 1.749962 6 6 0 4.719548 -4.861628 2.143564 7 7 0 6.061899 -4.607536 2.204687 8 6 0 6.579081 -3.342784 1.910939 9 1 0 7.948916 -5.375965 2.343759 10 1 0 7.677402 -6.464224 4.556374 11 1 0 7.274422 -4.747964 4.628499 12 1 0 5.992097 -5.962880 4.599120 13 1 0 6.783066 -6.957182 1.305186 14 6 0 4.441122 -2.644270 1.391964 15 8 0 7.753401 -3.136266 2.050979 16 7 0 3.590154 -1.698399 0.958075 17 1 0 4.400087 -5.848569 2.409149 18 8 0 2.521970 -4.151035 1.688224 19 1 0 3.960199 -0.816918 0.680648 20 6 0 2.223610 -1.957690 0.803908 21 6 0 1.714776 -3.187912 1.169849 22 6 0 0.368137 -3.473947 1.026607 23 6 0 1.372837 -0.985042 0.282860 24 6 0 -0.466156 -2.504022 0.512236 25 1 0 0.005072 -4.439821 1.321575 26 6 0 0.023615 -1.258981 0.139014 27 8 0 1.989695 0.171944 -0.042325 28 1 0 -1.514544 -2.710319 0.399439 29 1 0 -0.649096 -0.521373 -0.250646 30 6 0 1.298952 1.236317 -0.658957 31 6 0 0.604748 2.141377 0.357618 32 1 0 0.600863 0.857932 -1.397893 33 1 0 2.060383 1.796252 -1.186483 34 7 0 -0.049416 3.293663 -0.230083 35 1 0 1.342997 2.487860 1.071392 36 1 0 -0.130680 1.579323 0.920875 37 1 0 -0.764333 3.029209 -0.879486 38 1 0 0.599322 3.885831 -0.710916 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515667 0.000000 3 O 1.391879 2.354242 0.000000 4 N 3.709591 4.497307 4.647691 0.000000 5 C 3.679692 4.355990 4.050209 2.399933 0.000000 6 C 2.452993 3.184231 2.753448 2.742663 1.329311 7 N 1.471802 2.474553 2.342062 2.363266 2.342054 8 C 2.470343 3.331329 3.563456 1.368620 2.773625 9 H 1.076295 2.141803 2.047603 3.837700 4.371874 10 H 2.139057 1.083396 2.609669 5.480969 5.371601 11 H 2.140829 1.082830 3.292593 4.246051 4.534587 12 H 2.152923 1.084964 2.612300 4.759631 4.099053 13 H 1.929633 3.180706 0.948518 4.694455 4.233224 14 C 4.143060 4.881868 4.827793 1.287116 1.440556 15 O 2.710303 3.454345 3.939588 2.260180 3.972202 16 N 5.486854 6.181253 6.124736 2.279223 2.372870 17 H 2.598665 3.155071 2.421172 3.811938 2.108002 18 O 4.805899 5.357286 4.924628 3.640161 1.369931 19 H 6.043633 6.750655 6.793653 2.475452 3.281116 20 C 6.308977 6.953548 6.733036 3.566454 2.729169 21 C 6.005937 6.585393 6.203807 4.075774 2.348600 22 C 7.154328 7.674008 7.189145 5.459316 3.603650 23 C 7.680439 8.321035 8.109686 4.702396 4.121939 24 C 8.369820 8.912971 8.474270 6.241544 4.726135 25 H 7.207074 7.657744 7.073341 6.054698 3.923952 26 C 8.611744 9.210091 8.891059 5.939508 4.945865 27 O 8.140654 8.811366 8.723825 4.756303 4.844991 28 H 9.273962 9.783581 9.290491 7.300958 5.681517 29 H 9.650776 10.250627 9.947643 6.838870 5.996926 30 C 9.535518 10.212599 10.112942 6.087501 6.243267 31 C 10.332051 10.823932 10.989845 6.910266 7.022441 32 H 9.989679 10.740709 10.437161 6.691393 6.588242 33 H 9.732325 10.476095 10.370839 6.150633 6.674368 34 N 11.742993 12.256751 12.397966 8.262594 8.443240 35 H 10.028094 10.432781 10.803757 6.554467 6.919425 36 H 10.290226 10.701727 10.884537 7.076546 6.849280 37 H 12.166792 12.739764 12.727685 8.757337 8.755194 38 H 11.966784 12.532224 12.670520 8.377144 8.811911 6 7 8 9 10 6 C 0.000000 7 N 1.367554 0.000000 8 C 2.412233 1.397628 0.000000 9 H 3.276194 2.042220 2.489500 0.000000 10 H 4.139912 3.404053 4.236511 2.480664 0.000000 11 H 3.565839 2.713816 3.137381 2.463608 1.764411 12 H 2.976894 2.752297 3.799443 3.043068 1.758814 13 H 3.058158 2.617255 3.670480 2.222181 3.407795 14 C 2.357775 2.672424 2.308274 4.546724 5.922757 15 O 3.491377 2.247097 1.200537 2.267201 4.166304 16 N 3.561872 4.015799 3.541982 5.868852 7.236466 17 H 1.070814 2.084127 3.357854 3.580757 3.966157 18 O 2.354066 3.606414 4.142828 5.601958 6.336845 19 H 4.367655 4.594411 3.840854 6.281776 7.793004 20 C 4.056752 4.869941 4.702567 6.843602 8.008352 21 C 3.574647 4.688678 4.922872 6.710451 7.599716 22 C 4.701918 5.923835 6.274957 7.925956 8.650224 23 C 5.448909 6.229220 5.942606 8.171434 9.382532 24 C 5.925458 7.064323 7.231546 9.078325 9.917449 25 H 4.804151 6.123166 6.690922 8.063863 8.568943 26 C 6.248925 7.206989 7.103245 9.198960 10.256124 27 O 6.129197 6.668983 6.101723 8.484399 9.876071 28 H 6.821583 8.016285 8.257809 10.022132 10.764004 29 H 7.307009 8.231818 8.054772 10.209007 11.302897 30 C 7.532564 8.064536 7.446630 9.846858 11.277528 31 C 8.316445 8.873555 8.257208 10.695420 11.904132 32 H 7.887892 8.524836 8.020816 10.337085 11.795960 33 H 7.904918 8.277721 7.511481 9.928652 11.522446 34 N 9.740944 10.281304 9.620986 12.073129 13.335301 35 H 8.158776 8.596339 7.881487 10.348761 11.506937 36 H 8.155092 8.847228 8.380231 10.755488 11.784806 37 H 10.073583 10.697169 10.115063 12.528247 13.817986 38 H 10.081783 10.510840 9.740868 12.211816 13.600265 11 12 13 14 15 11 H 0.000000 12 H 1.766704 0.000000 13 H 4.020757 3.530477 0.000000 14 C 4.788348 4.868732 4.908508 0.000000 15 O 3.077434 4.193443 4.012127 3.412852 0.000000 16 N 6.028738 6.100191 6.161978 1.344275 4.538119 17 H 3.794555 2.709896 2.850675 3.362125 4.327770 18 O 5.620262 4.878307 5.116456 2.457897 5.341276 19 H 6.482493 6.779672 6.786860 2.019027 4.652479 20 C 6.922704 6.681817 6.784898 2.394694 5.789890 21 C 6.730950 6.144577 6.317696 2.788879 6.102791 22 C 7.892625 7.112424 7.304919 4.172656 7.463612 23 C 8.238499 8.046523 8.122942 3.660262 6.961724 24 C 9.049610 8.389002 8.544625 4.987481 8.386214 25 H 7.992131 6.993317 7.230393 4.786178 7.891001 26 C 9.214265 8.811469 8.917378 4.796172 8.181039 27 O 8.599444 8.671696 8.695783 3.999717 6.967531 28 H 9.964079 9.195984 9.365178 6.038164 9.423578 29 H 10.220189 9.860815 9.953757 5.754578 9.095994 30 C 9.973718 10.074791 10.053198 5.398005 8.253675 31 C 10.497047 10.615689 11.038717 6.220133 9.045674 32 H 10.596219 10.561868 10.324838 5.898839 8.888596 33 H 10.189552 10.446804 10.253524 5.659906 8.198862 34 N 11.912690 12.062532 12.414495 7.619384 10.364901 35 H 10.009594 10.270054 10.902194 6.003324 8.583919 36 H 10.421928 10.387623 10.991793 6.241958 9.255952 37 H 12.467714 12.510880 12.706849 8.027739 10.915699 38 H 12.149433 12.420773 12.644140 7.862807 10.398017 16 17 18 19 20 16 N 0.000000 17 H 4.470516 0.000000 18 O 2.773006 2.632238 0.000000 19 H 0.995443 5.338419 3.768295 0.000000 20 C 1.399444 4.738437 2.383651 2.081417 0.000000 21 C 2.404276 3.978172 1.359368 3.301946 1.380677 22 C 3.679493 4.879229 2.352697 4.481339 2.406535 23 C 2.425137 6.110584 3.649530 2.623155 1.393324 24 C 4.159502 6.201983 3.608947 4.739968 2.760143 25 H 4.527731 4.741681 2.559805 5.401781 3.369104 26 C 3.685668 6.735824 4.123809 3.998184 2.402135 27 O 2.657152 6.932986 4.686818 2.320221 2.303513 28 H 5.233928 6.990737 4.475497 5.799729 3.834558 29 H 4.562635 7.806905 5.195125 4.711715 3.380463 30 C 4.059182 8.320211 6.002382 3.618363 3.632719 31 C 4.900722 9.080342 6.711237 4.484965 4.429700 32 H 4.584897 8.596791 6.189065 4.290757 3.925426 33 H 4.376290 8.766189 6.621724 3.731506 4.252103 34 N 6.291174 10.504476 8.106507 5.814062 5.814851 35 H 4.752612 8.979501 6.770922 4.233673 4.539818 36 H 4.958776 8.827026 6.361005 4.747102 4.250509 37 H 6.684943 10.784307 8.303543 6.288713 6.052337 38 H 6.550895 10.905923 8.604863 5.945401 6.251379 21 22 23 24 25 21 C 0.000000 22 C 1.384114 0.000000 23 C 2.399231 2.785181 0.000000 24 C 2.378366 1.378904 2.396208 0.000000 25 H 2.124473 1.073189 3.858136 2.150442 0.000000 26 C 2.764673 2.410932 1.384245 1.388992 3.393602 27 O 3.582398 4.130931 1.350879 3.674172 5.202627 28 H 3.354122 2.126253 3.365582 1.074430 2.480069 29 H 3.836160 3.373993 2.141922 2.132218 4.272475 30 C 4.805334 5.088628 2.413900 4.298539 6.149404 31 C 5.503926 5.659983 3.220255 4.769746 6.678398 32 H 4.919650 4.969662 2.611020 4.011216 5.984702 33 H 5.523914 5.961247 3.219826 5.268909 7.028745 34 N 6.861705 6.895953 4.537976 5.859852 7.887800 35 H 5.688787 6.041151 3.561421 5.338968 7.060127 36 H 5.118030 5.078931 3.040328 4.117431 6.033994 37 H 6.999881 6.870714 4.693906 5.713356 7.824516 38 H 7.404009 7.565631 5.031035 6.592538 8.590729 26 27 28 29 30 26 C 0.000000 27 O 2.438421 0.000000 28 H 2.130760 4.558759 0.000000 29 H 1.071653 2.736294 2.441945 0.000000 30 C 2.913718 1.410762 4.961038 2.655388 0.000000 31 C 3.456579 2.440634 5.294536 3.005387 1.527900 32 H 2.678921 2.058397 4.520815 2.186563 1.084680 33 H 3.903820 1.988082 5.966945 3.686252 1.082399 34 N 4.568165 3.733410 6.212142 3.861935 2.496939 35 H 4.080308 2.649915 5.969768 3.843397 2.135979 36 H 2.948064 2.721113 4.537401 2.460516 2.158094 37 H 4.477362 4.055794 5.927955 3.607680 2.742305 38 H 5.246228 4.021580 7.015021 4.603677 2.740822 31 32 33 34 35 31 C 0.000000 32 H 2.174642 0.000000 33 H 2.149937 1.747953 0.000000 34 N 1.449512 2.778386 2.758295 0.000000 35 H 1.083760 3.050377 2.467988 2.069292 0.000000 36 H 1.083521 2.536187 3.047748 2.066463 1.737762 37 H 2.047694 2.616668 3.097329 1.001382 2.922297 38 H 2.045706 3.104853 2.593685 1.001361 2.384113 36 37 38 36 H 0.000000 37 H 2.396869 0.000000 38 H 2.918154 1.619189 0.000000 Stoichiometry C14H16N4O4 Framework group C1[X(C14H16N4O4)] Deg. of freedom 108 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.961942 -0.251519 0.035613 2 6 0 5.454642 -0.159702 -1.394793 3 8 0 5.387612 0.887738 0.712535 4 7 0 1.541604 -1.675353 0.222829 5 6 0 1.410055 0.707637 -0.029622 6 6 0 2.737376 0.780286 -0.026504 7 7 0 3.495086 -0.350638 0.104238 8 6 0 2.908405 -1.616676 0.183705 9 1 0 5.332709 -1.148203 0.501339 10 1 0 6.537046 -0.114517 -1.405166 11 1 0 5.131418 -1.030588 -1.951214 12 1 0 5.069748 0.733426 -1.875758 13 1 0 5.296656 0.755331 1.647352 14 6 0 0.834805 -0.604683 0.119053 15 8 0 3.607568 -2.591973 0.219169 16 7 0 -0.506987 -0.678687 0.153601 17 1 0 3.263032 1.709665 -0.107631 18 8 0 0.634116 1.828393 -0.165760 19 1 0 -0.930959 -1.570395 0.280136 20 6 0 -1.305233 0.469878 0.108387 21 6 0 -0.714670 1.708227 -0.046526 22 6 0 -1.478195 2.861794 -0.092205 23 6 0 -2.690771 0.373921 0.219865 24 6 0 -2.848743 2.756260 0.016593 25 1 0 -0.987549 3.808404 -0.214391 26 6 0 -3.464358 1.520810 0.171445 27 8 0 -3.146741 -0.888415 0.373074 28 1 0 -3.454560 3.642785 -0.021592 29 1 0 -4.532124 1.467807 0.245659 30 6 0 -4.513786 -1.165886 0.583897 31 6 0 -5.291201 -1.272611 -0.727101 32 1 0 -4.952242 -0.429267 1.248487 33 1 0 -4.530417 -2.118782 1.097024 34 7 0 -6.683948 -1.636828 -0.557731 35 1 0 -4.811533 -2.016256 -1.352756 36 1 0 -5.244902 -0.335484 -1.269012 37 1 0 -7.183824 -0.965150 -0.008423 38 1 0 -6.784812 -2.530602 -0.117599 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6827633 0.1272279 0.1105956 Standard basis: 6-31G(d) (6D, 7F) There are 362 symmetry adapted cartesian basis functions of A symmetry. There are 362 symmetry adapted basis functions of A symmetry. 362 basis functions, 680 primitive gaussians, 362 cartesian basis functions 80 alpha electrons 80 beta electrons nuclear repulsion energy 1789.9665011160 Hartrees. NAtoms= 38 NActive= 38 NUniq= 38 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 362 RedAO= T EigKep= 2.98D-04 NBF= 362 NBsUse= 362 1.00D-06 EigRej= -1.00D+00 NBFU= 362 Initial guess from the checkpoint file: "gau.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 0.000062 -0.000042 -0.000014 Ang= 0.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1056.70603602 A.U. after 11 cycles NFock= 11 Conv=0.54D-08 -V/T= 2.0014 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000068352 -0.000003687 0.000039359 2 6 0.000022157 0.000009283 -0.000010309 3 8 0.000027937 -0.000005285 -0.000036610 4 7 -0.000046221 0.000004063 0.000011622 5 6 -0.000000862 -0.000014352 0.000031894 6 6 -0.000066158 0.000007898 -0.000000588 7 7 0.000061604 0.000035841 -0.000025979 8 6 -0.000034143 -0.000038469 -0.000017528 9 1 0.000000412 0.000006151 0.000005639 10 1 -0.000007796 0.000000440 0.000006010 11 1 0.000004893 0.000004030 0.000012930 12 1 -0.000000769 0.000000209 -0.000006202 13 1 -0.000017042 -0.000014580 0.000000798 14 6 0.000017151 0.000069141 -0.000057204 15 8 0.000034413 0.000022545 0.000016485 16 7 0.000024833 -0.000095752 -0.000055284 17 1 0.000006706 0.000000356 -0.000002936 18 8 -0.000038974 0.000013494 -0.000011079 19 1 -0.000007600 0.000002626 0.000050818 20 6 -0.000006082 -0.000010544 0.000026670 21 6 0.000100289 -0.000000764 0.000011897 22 6 -0.000021222 0.000008214 -0.000014857 23 6 0.000010834 0.000031027 0.000080125 24 6 0.000004977 -0.000024924 0.000006316 25 1 -0.000001090 -0.000004577 0.000005235 26 6 0.000030212 0.000037234 -0.000008718 27 8 -0.000055473 -0.000044406 -0.000034218 28 1 0.000003352 -0.000005992 0.000001556 29 1 0.000002604 0.000011832 -0.000019178 30 6 0.000035128 0.000021469 -0.000010405 31 6 0.000001707 -0.000005988 0.000006730 32 1 -0.000010389 -0.000012247 0.000003499 33 1 -0.000014811 0.000015511 -0.000008009 34 7 0.000006669 -0.000002659 -0.000003789 35 1 -0.000003118 -0.000003567 0.000005901 36 1 0.000006106 -0.000017214 0.000006202 37 1 -0.000000437 0.000002988 -0.000001768 38 1 -0.000001446 0.000000653 -0.000005025 ------------------------------------------------------------------- Cartesian Forces: Max 0.000100289 RMS 0.000027582 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000085588 RMS 0.000016707 Search for a local minimum. Step number 89 out of a maximum of 211 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 83 84 85 86 87 88 89 DE= -1.81D-06 DEPred=-1.74D-06 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 4.58D-02 DXNew= 2.1928D+00 1.3730D-01 Trust test= 1.04D+00 RLast= 4.58D-02 DXMaxT set to 1.30D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 -1 0 1 1 -1 1 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 -1 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -1 0 1 1 1 ITU= 1 0 1 1 1 1 0 1 0 Eigenvalues --- 0.00051 0.00142 0.00262 0.00292 0.00320 Eigenvalues --- 0.00583 0.00805 0.00896 0.01147 0.01369 Eigenvalues --- 0.01540 0.01559 0.01806 0.01854 0.01961 Eigenvalues --- 0.02085 0.02211 0.02285 0.02318 0.02359 Eigenvalues --- 0.02402 0.02660 0.02781 0.03304 0.03571 Eigenvalues --- 0.03831 0.04173 0.05370 0.05524 0.05563 Eigenvalues --- 0.05665 0.05818 0.06486 0.06942 0.08260 Eigenvalues --- 0.08857 0.09686 0.12138 0.12670 0.14258 Eigenvalues --- 0.14924 0.15559 0.15710 0.15967 0.16008 Eigenvalues --- 0.16023 0.16081 0.16158 0.16198 0.16606 Eigenvalues --- 0.17786 0.19019 0.20872 0.21757 0.22073 Eigenvalues --- 0.22209 0.23155 0.23577 0.24249 0.24849 Eigenvalues --- 0.25028 0.25174 0.25431 0.25889 0.26023 Eigenvalues --- 0.27559 0.28714 0.29387 0.30210 0.31717 Eigenvalues --- 0.32954 0.33542 0.33664 0.33736 0.33866 Eigenvalues --- 0.33904 0.34068 0.34327 0.35448 0.36120 Eigenvalues --- 0.36320 0.37920 0.38493 0.38713 0.38909 Eigenvalues --- 0.38987 0.39194 0.39378 0.40647 0.41366 Eigenvalues --- 0.42490 0.42797 0.43116 0.43868 0.44452 Eigenvalues --- 0.45359 0.47729 0.48143 0.50830 0.52944 Eigenvalues --- 0.54297 0.54694 0.55570 0.57597 0.58516 Eigenvalues --- 0.63654 0.73515 1.18957 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 89 88 87 86 85 84 83 82 81 80 RFO step: Lambda=-1.94928704D-06. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. RFO-DIIS uses 7 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.29406 -0.04732 0.45440 -0.52794 -0.21039 RFO-DIIS coefs: 0.08755 -0.05036 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00908123 RMS(Int)= 0.00005439 Iteration 2 RMS(Cart)= 0.00005086 RMS(Int)= 0.00005230 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005230 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86419 0.00000 0.00002 -0.00002 0.00000 2.86420 R2 2.63027 0.00003 0.00014 -0.00012 0.00002 2.63029 R3 2.78130 -0.00002 -0.00012 0.00002 -0.00010 2.78120 R4 2.03390 0.00000 -0.00000 -0.00001 -0.00001 2.03389 R5 2.04732 -0.00000 0.00003 -0.00003 -0.00000 2.04732 R6 2.04625 0.00001 0.00001 0.00000 0.00002 2.04627 R7 2.05029 -0.00000 -0.00003 0.00002 -0.00000 2.05028 R8 1.79244 -0.00000 0.00005 -0.00005 -0.00001 1.79243 R9 2.58632 0.00000 -0.00005 0.00004 -0.00000 2.58631 R10 2.43230 -0.00004 0.00014 -0.00013 -0.00000 2.43229 R11 2.51203 -0.00005 -0.00008 0.00004 -0.00005 2.51198 R12 2.72226 0.00001 -0.00004 0.00012 0.00005 2.72231 R13 2.58879 -0.00002 -0.00046 0.00036 -0.00015 2.58864 R14 2.58430 0.00002 0.00025 -0.00014 0.00011 2.58442 R15 2.02355 -0.00000 0.00000 0.00000 0.00000 2.02355 R16 2.64113 -0.00001 0.00006 -0.00006 0.00002 2.64116 R17 2.26869 0.00004 -0.00019 0.00009 -0.00010 2.26858 R18 2.54031 -0.00009 -0.00070 0.00039 -0.00026 2.54005 R19 1.88111 -0.00001 -0.00017 0.00012 -0.00005 1.88106 R20 2.64457 -0.00003 -0.00030 0.00012 -0.00012 2.64444 R21 2.56883 -0.00006 -0.00064 0.00045 -0.00023 2.56860 R22 2.60910 -0.00003 -0.00027 0.00015 -0.00014 2.60896 R23 2.63300 -0.00000 0.00016 -0.00008 0.00007 2.63307 R24 2.61560 0.00001 -0.00001 0.00008 0.00006 2.61566 R25 2.60575 -0.00001 -0.00011 0.00001 -0.00008 2.60567 R26 2.02803 0.00001 -0.00002 0.00002 -0.00000 2.02803 R27 2.61584 -0.00003 0.00008 -0.00011 -0.00002 2.61583 R28 2.55279 -0.00005 0.00003 -0.00005 -0.00001 2.55278 R29 2.62481 0.00002 0.00018 -0.00009 0.00011 2.62492 R30 2.03038 -0.00000 -0.00001 0.00001 0.00000 2.03038 R31 2.02513 0.00001 -0.00008 0.00006 -0.00002 2.02511 R32 2.66595 -0.00001 -0.00004 0.00006 0.00002 2.66597 R33 2.88731 -0.00001 0.00007 -0.00005 0.00002 2.88733 R34 2.04975 0.00001 -0.00002 0.00002 0.00000 2.04975 R35 2.04544 0.00000 -0.00002 0.00001 -0.00001 2.04542 R36 2.73918 0.00000 0.00007 -0.00003 0.00003 2.73921 R37 2.04801 0.00000 -0.00001 0.00001 -0.00001 2.04800 R38 2.04756 0.00001 -0.00002 0.00001 -0.00001 2.04755 R39 1.89234 0.00000 0.00002 -0.00001 0.00001 1.89234 R40 1.89230 0.00000 0.00001 -0.00001 -0.00000 1.89230 A1 1.88597 0.00001 -0.00002 -0.00002 -0.00003 1.88593 A2 1.95203 0.00000 -0.00001 0.00000 -0.00001 1.95202 A3 1.92502 -0.00001 -0.00008 0.00009 0.00002 1.92503 A4 1.91478 -0.00000 0.00013 -0.00012 0.00000 1.91478 A5 1.94563 -0.00000 -0.00005 0.00005 0.00001 1.94564 A6 1.84112 -0.00000 0.00003 -0.00001 0.00002 1.84114 A7 1.91382 0.00001 -0.00000 0.00003 0.00003 1.91385 A8 1.91686 0.00002 -0.00009 0.00009 -0.00000 1.91686 A9 1.93148 -0.00001 0.00018 -0.00009 0.00009 1.93157 A10 1.90376 -0.00001 -0.00004 0.00000 -0.00003 1.90373 A11 1.89215 -0.00000 -0.00002 -0.00001 -0.00003 1.89212 A12 1.90538 -0.00000 -0.00002 -0.00003 -0.00005 1.90533 A13 1.91317 0.00004 -0.00024 0.00018 -0.00006 1.91312 A14 2.10649 -0.00000 0.00028 -0.00010 0.00016 2.10665 A15 2.03563 -0.00000 -0.00001 -0.00008 -0.00006 2.03557 A16 2.11891 -0.00001 -0.00078 0.00031 -0.00033 2.11858 A17 2.12864 0.00001 0.00080 -0.00023 0.00038 2.12902 A18 2.10396 -0.00001 0.00022 -0.00006 0.00012 2.10408 A19 2.13816 0.00001 -0.00021 0.00013 -0.00006 2.13810 A20 2.04092 -0.00000 -0.00003 -0.00007 -0.00008 2.04084 A21 2.08524 -0.00004 0.00007 -0.00017 -0.00010 2.08514 A22 2.07375 0.00003 0.00027 -0.00005 0.00021 2.07396 A23 2.11995 0.00001 -0.00014 0.00011 -0.00003 2.11992 A24 2.04842 -0.00001 -0.00005 -0.00002 -0.00006 2.04837 A25 2.14829 -0.00001 -0.00011 0.00003 -0.00009 2.14821 A26 2.08646 0.00002 0.00016 -0.00001 0.00014 2.08660 A27 2.14937 0.00001 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2.20145 A46 2.11460 -0.00000 0.00007 -0.00005 0.00002 2.11462 A47 2.08803 -0.00001 -0.00006 0.00002 -0.00003 2.08800 A48 2.08055 0.00001 -0.00001 0.00002 0.00001 2.08056 A49 2.08651 -0.00001 -0.00017 0.00007 -0.00009 2.08642 A50 2.10997 -0.00001 0.00019 -0.00012 0.00007 2.11004 A51 2.08669 0.00002 -0.00003 0.00005 0.00002 2.08671 A52 2.12682 -0.00004 0.00028 -0.00022 0.00006 2.12688 A53 1.95904 -0.00005 0.00023 -0.00014 0.00008 1.95912 A54 1.92804 0.00001 0.00005 -0.00007 -0.00002 1.92802 A55 1.83266 0.00004 -0.00035 0.00023 -0.00012 1.83254 A56 1.94710 0.00001 0.00014 -0.00005 0.00009 1.94719 A57 1.91501 0.00000 -0.00011 0.00009 -0.00001 1.91499 A58 1.87673 -0.00000 -0.00000 -0.00003 -0.00003 1.87670 A59 1.98907 -0.00001 -0.00000 0.00001 0.00001 1.98907 A60 1.89450 0.00001 -0.00014 0.00011 -0.00003 1.89447 A61 1.92515 -0.00001 0.00016 -0.00012 0.00004 1.92519 A62 1.89685 0.00000 -0.00003 0.00002 -0.00001 1.89683 A63 1.89317 0.00002 -0.00005 0.00004 -0.00000 1.89316 A64 1.86066 -0.00000 0.00006 -0.00006 -0.00000 1.86066 A65 1.95540 0.00000 0.00002 -0.00000 0.00002 1.95542 A66 1.95240 0.00000 -0.00004 0.00001 -0.00004 1.95237 A67 1.88315 -0.00000 -0.00001 -0.00001 -0.00003 1.88312 D1 1.05799 -0.00001 -0.00014 -0.00002 -0.00016 1.05783 D2 -3.13343 -0.00000 -0.00025 0.00006 -0.00018 -3.13362 D3 -1.02853 -0.00000 -0.00022 0.00003 -0.00019 -1.02871 D4 -3.11591 -0.00000 -0.00000 -0.00018 -0.00018 -3.11609 D5 -1.02415 0.00000 -0.00011 -0.00010 -0.00021 -1.02436 D6 1.08076 0.00000 -0.00008 -0.00013 -0.00022 1.08055 D7 -1.07276 -0.00001 -0.00002 -0.00013 -0.00016 -1.07292 D8 1.01900 -0.00000 -0.00013 -0.00005 -0.00018 1.01882 D9 3.12391 -0.00000 -0.00010 -0.00008 -0.00019 3.12372 D10 -2.88252 -0.00000 0.00046 -0.00091 -0.00045 -2.88297 D11 1.26833 -0.00001 0.00041 -0.00082 -0.00042 1.26792 D12 -0.76449 -0.00000 0.00032 -0.00077 -0.00045 -0.76494 D13 -1.39253 -0.00000 0.00073 0.00051 0.00124 -1.39129 D14 1.65161 -0.00001 0.00301 -0.00082 0.00220 1.65381 D15 0.69993 0.00001 0.00078 0.00041 0.00119 0.70112 D16 -2.53911 0.00001 0.00307 -0.00092 0.00215 -2.53696 D17 2.79759 0.00001 0.00081 0.00040 0.00121 2.79880 D18 -0.44145 -0.00000 0.00310 -0.00093 0.00217 -0.43928 D19 0.06174 -0.00000 -0.00099 0.00003 -0.00097 0.06077 D20 -3.08452 0.00001 -0.00093 0.00036 -0.00057 -3.08509 D21 -0.01056 0.00001 -0.00094 0.00071 -0.00023 -0.01078 D22 3.13672 -0.00001 -0.00009 -0.00056 -0.00065 3.13607 D23 0.00705 0.00001 -0.00092 0.00011 -0.00081 0.00625 D24 -3.11615 0.00000 0.00022 -0.00011 0.00011 -3.11604 D25 -3.13619 0.00001 -0.00374 0.00059 -0.00315 -3.13933 D26 0.02380 0.00000 -0.00261 0.00037 -0.00223 0.02156 D27 -0.02565 -0.00001 0.00193 -0.00079 0.00115 -0.02450 D28 3.11043 0.00001 0.00111 0.00045 0.00156 3.11199 D29 3.11760 -0.00001 0.00477 -0.00127 0.00351 3.12110 D30 -0.02951 0.00000 0.00395 -0.00004 0.00392 -0.02559 D31 -3.04388 -0.00001 -0.01341 -0.00024 -0.01366 -3.05754 D32 0.09598 -0.00001 -0.01639 0.00026 -0.01613 0.07986 D33 3.08726 -0.00001 0.00140 -0.00077 0.00063 3.08789 D34 0.04578 -0.00000 -0.00097 0.00060 -0.00037 0.04541 D35 -0.07172 -0.00000 0.00033 -0.00056 -0.00023 -0.07196 D36 -3.11321 0.00000 -0.00205 0.00081 -0.00123 -3.11444 D37 -3.12238 0.00001 -0.00036 0.00068 0.00032 -3.12206 D38 0.02371 -0.00001 -0.00042 0.00036 -0.00006 0.02364 D39 -0.08026 -0.00000 0.00199 -0.00069 0.00129 -0.07896 D40 3.06583 -0.00001 0.00193 -0.00101 0.00091 3.06674 D41 0.02293 -0.00001 -0.00501 -0.00009 -0.00510 0.01783 D42 3.08713 0.00002 0.00910 0.00124 0.01035 3.09748 D43 -3.11333 -0.00003 -0.00421 -0.00129 -0.00550 -3.11883 D44 -0.04913 0.00000 0.00990 0.00005 0.00996 -0.03918 D45 0.06099 -0.00001 -0.01135 -0.00026 -0.01162 0.04937 D46 -3.07939 -0.00001 -0.01149 -0.00014 -0.01163 -3.09103 D47 3.12426 0.00002 0.00291 0.00110 0.00401 3.12827 D48 -0.01612 0.00002 0.00277 0.00122 0.00400 -0.01212 D49 -0.08416 0.00000 0.01500 -0.00048 0.01453 -0.06963 D50 3.06342 0.00001 0.01320 -0.00003 0.01317 3.07659 D51 0.00828 0.00001 -0.00160 0.00048 -0.00113 0.00715 D52 -3.13948 0.00000 0.00025 0.00002 0.00027 -3.13921 D53 -3.13451 0.00001 -0.00147 0.00035 -0.00112 -3.13563 D54 0.00091 0.00000 0.00038 -0.00011 0.00028 0.00119 D55 -3.14033 -0.00001 -0.00053 -0.00018 -0.00071 -3.14104 D56 0.00374 0.00001 -0.00011 0.00021 0.00010 0.00383 D57 0.00247 -0.00000 -0.00066 -0.00006 -0.00072 0.00175 D58 -3.13665 0.00002 -0.00025 0.00034 0.00009 -3.13656 D59 3.13270 -0.00000 0.00198 -0.00030 0.00168 3.13438 D60 -0.00512 -0.00000 0.00175 -0.00037 0.00138 -0.00374 D61 -0.00290 0.00000 0.00017 0.00015 0.00032 -0.00257 D62 -3.14072 0.00000 -0.00006 0.00008 0.00002 -3.14070 D63 0.00153 -0.00000 -0.00045 -0.00004 -0.00049 0.00103 D64 -3.13684 -0.00000 -0.00010 -0.00023 -0.00033 -3.13718 D65 3.13923 -0.00000 -0.00021 0.00004 -0.00018 3.13905 D66 0.00086 -0.00000 0.00014 -0.00016 -0.00002 0.00084 D67 -0.00381 0.00000 0.00039 0.00017 0.00056 -0.00325 D68 3.13105 0.00001 0.00023 0.00036 0.00059 3.13164 D69 3.13499 -0.00002 -0.00008 -0.00028 -0.00036 3.13463 D70 -0.01334 -0.00001 -0.00023 -0.00009 -0.00032 -0.01366 D71 3.07233 0.00001 0.00009 0.00086 0.00095 3.07328 D72 -0.06661 0.00003 0.00054 0.00129 0.00182 -0.06478 D73 0.00182 -0.00000 0.00018 -0.00012 0.00005 0.00187 D74 -3.13313 -0.00001 0.00032 -0.00031 0.00002 -3.13311 D75 3.14020 0.00000 -0.00018 0.00007 -0.00011 3.14009 D76 0.00526 -0.00001 -0.00003 -0.00011 -0.00014 0.00511 D77 1.49426 -0.00001 -0.00190 0.00016 -0.00174 1.49252 D78 -0.69092 0.00001 -0.00229 0.00038 -0.00191 -0.69283 D79 -2.70939 -0.00001 -0.00213 0.00033 -0.00179 -2.71118 D80 3.08001 0.00001 0.00018 0.00010 0.00028 3.08028 D81 0.96370 0.00001 0.00032 -0.00000 0.00032 0.96401 D82 -1.06892 0.00002 0.00024 0.00008 0.00031 -1.06860 D83 -1.02850 -0.00001 0.00053 -0.00014 0.00039 -1.02811 D84 3.13838 -0.00001 0.00067 -0.00024 0.00042 3.13880 D85 1.10577 -0.00000 0.00058 -0.00016 0.00042 1.10619 D86 1.04943 -0.00001 0.00054 -0.00015 0.00039 1.04983 D87 -1.06687 -0.00001 0.00069 -0.00026 0.00043 -1.06644 D88 -3.09949 0.00000 0.00060 -0.00018 0.00043 -3.09906 D89 1.05751 -0.00000 -0.00042 0.00005 -0.00037 1.05714 D90 -1.05971 -0.00000 -0.00038 0.00006 -0.00032 -1.06003 D91 -3.11068 -0.00000 -0.00062 0.00020 -0.00042 -3.11110 D92 1.05529 0.00000 -0.00059 0.00022 -0.00037 1.05492 D93 -1.09423 0.00000 -0.00059 0.00016 -0.00043 -1.09466 D94 3.07173 0.00001 -0.00055 0.00017 -0.00038 3.07135 Item Value Threshold Converged? Maximum Force 0.000086 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.038002 0.001800 NO RMS Displacement 0.009086 0.001200 NO Predicted change in Energy=-8.091106D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 6.973061 -5.644211 2.715926 2 6 0 6.970458 -5.699350 4.230588 3 8 0 6.580365 -6.891163 2.238157 4 7 0 5.702401 -2.395387 1.454243 5 6 0 3.872022 -3.921339 1.738534 6 6 0 4.720523 -4.862743 2.139531 7 7 0 6.062523 -4.607352 2.204175 8 6 0 6.579815 -3.343702 1.905861 9 1 0 7.949733 -5.373212 2.353885 10 1 0 7.669725 -6.454518 4.568952 11 1 0 7.264908 -4.738407 4.633613 12 1 0 5.983831 -5.954569 4.602842 13 1 0 6.789719 -6.958988 1.315524 14 6 0 4.442835 -2.648897 1.377501 15 8 0 7.753556 -3.135705 2.048087 16 7 0 3.592619 -1.705156 0.937966 17 1 0 4.401013 -5.848925 2.407869 18 8 0 2.524477 -4.157781 1.669887 19 1 0 3.962156 -0.822772 0.662839 20 6 0 2.224754 -1.961915 0.792082 21 6 0 1.716036 -3.191719 1.159303 22 6 0 0.368032 -3.475253 1.023815 23 6 0 1.372425 -0.986929 0.277901 24 6 0 -0.467616 -2.503333 0.515563 25 1 0 0.005158 -4.440939 1.319619 26 6 0 0.021971 -1.258460 0.141323 27 8 0 1.989550 0.169308 -0.049404 28 1 0 -1.516964 -2.707828 0.408554 29 1 0 -0.651779 -0.519259 -0.243459 30 6 0 1.296903 1.236488 -0.659029 31 6 0 0.609935 2.139805 0.364007 32 1 0 0.594098 0.861259 -1.395100 33 1 0 2.056238 1.796688 -1.189273 34 7 0 -0.046117 3.294538 -0.216788 35 1 0 1.352880 2.483416 1.074284 36 1 0 -0.122910 1.577294 0.930154 37 1 0 -0.764988 3.032784 -0.862916 38 1 0 0.600655 3.887231 -0.699616 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515668 0.000000 3 O 1.391892 2.354224 0.000000 4 N 3.709619 4.498026 4.647295 0.000000 5 C 3.679677 4.355682 4.050260 2.399925 0.000000 6 C 2.452927 3.183495 2.753767 2.742545 1.329283 7 N 1.471749 2.474501 2.342031 2.363235 2.342164 8 C 2.470463 3.332572 3.562991 1.368618 2.773771 9 H 1.076291 2.141812 2.047617 3.837617 4.371993 10 H 2.139076 1.083394 2.609592 5.481635 5.371295 11 H 2.140836 1.082839 3.292592 4.247301 4.534397 12 H 2.152987 1.084962 2.612432 4.760321 4.098539 13 H 1.929606 3.180716 0.948516 4.693396 4.233109 14 C 4.143106 4.882033 4.827689 1.287115 1.440583 15 O 2.710679 3.456708 3.939032 2.260079 3.972323 16 N 5.486774 6.180999 6.124688 2.279067 2.372855 17 H 2.598507 3.153843 2.421702 3.811816 2.107944 18 O 4.805577 5.357272 4.923874 3.640294 1.369851 19 H 6.043756 6.749795 6.794264 2.475458 3.281213 20 C 6.309270 6.950787 6.734981 3.566565 2.729213 21 C 6.006172 6.582549 6.205764 4.075812 2.348644 22 C 7.155000 7.669552 7.192785 5.459567 3.603853 23 C 7.681235 8.316768 8.113276 4.702790 4.122159 24 C 8.370805 8.907350 8.479058 6.241946 4.726399 25 H 7.207580 7.653283 7.076769 6.054832 3.924043 26 C 8.612842 9.204622 8.895875 5.940005 4.946200 27 O 8.141218 8.807322 8.726900 4.756457 4.844978 28 H 9.275065 9.777192 9.295939 7.301392 5.681780 29 H 9.652009 10.244459 9.953065 6.839419 5.997267 30 C 9.536934 10.208008 10.117677 6.088091 6.243615 31 C 10.325299 10.810137 10.987123 6.905780 7.019117 32 H 9.995641 10.740015 10.446818 6.694719 6.590727 33 H 9.736154 10.474495 10.377561 6.152737 6.675699 34 N 11.737585 12.243427 12.396998 8.259120 8.440615 35 H 10.016972 10.415234 10.796478 6.547169 6.914346 36 H 10.280657 10.684488 10.879317 7.070440 6.844554 37 H 12.164529 12.729143 12.730107 8.755650 8.753813 38 H 11.963355 12.521335 12.671276 8.374856 8.810232 6 7 8 9 10 6 C 0.000000 7 N 1.367614 0.000000 8 C 2.412272 1.397639 0.000000 9 H 3.276328 2.042184 2.489240 0.000000 10 H 4.139279 3.404011 4.237586 2.480755 0.000000 11 H 3.565081 2.713867 3.139297 2.463558 1.764396 12 H 2.975892 2.752234 3.800727 3.043116 1.758789 13 H 3.058563 2.617003 3.669176 2.222276 3.407888 14 C 2.357734 2.672512 2.308376 4.546817 5.922915 15 O 3.491462 2.247154 1.200482 2.266812 4.168490 16 N 3.561781 4.015776 3.541892 5.868894 7.236249 17 H 1.070816 2.084133 3.357877 3.580870 3.965036 18 O 2.353753 3.606292 4.142967 5.601654 6.336652 19 H 4.367734 4.594595 3.840876 6.282270 7.792326 20 C 4.057004 4.870401 4.702807 6.844820 8.005994 21 C 3.574927 4.689106 4.923088 6.711551 7.597235 22 C 4.702566 5.924704 6.275473 7.928021 8.646314 23 C 5.449529 6.230170 5.943193 8.173749 9.378894 24 C 5.926286 7.065481 7.232249 9.081156 9.912525 25 H 4.804669 6.123872 6.691317 8.065675 8.564944 26 C 6.249806 7.208239 7.104024 9.201958 10.251393 27 O 6.129534 6.669649 6.102035 8.486408 9.872623 28 H 6.822476 8.017548 8.258577 10.025315 10.758339 29 H 7.307949 8.233181 8.055619 10.212398 11.297523 30 C 7.533507 8.065949 7.447547 9.850175 11.273696 31 C 8.311744 8.867980 8.251401 10.690074 11.890525 32 H 7.892097 8.530191 8.025388 10.345477 11.796398 33 H 7.907425 8.281156 7.514401 9.934522 11.521753 34 N 9.737265 10.276985 9.616385 12.069461 13.322223 35 H 8.151185 8.586989 7.871955 10.338397 11.489208 36 H 8.148344 8.839262 8.372259 10.747284 11.767583 37 H 10.071984 10.695496 10.112954 12.528167 13.807914 38 H 10.079490 10.508185 9.737826 12.210185 13.589751 11 12 13 14 15 11 H 0.000000 12 H 1.766679 0.000000 13 H 4.020759 3.530549 0.000000 14 C 4.788780 4.868773 4.908013 0.000000 15 O 3.080970 4.195795 4.010377 3.412849 0.000000 16 N 6.028610 6.099731 6.161717 1.344138 4.537867 17 H 3.793295 2.708207 2.851557 3.362080 4.327881 18 O 5.620719 4.878299 5.115137 2.458112 5.341436 19 H 6.481313 6.778357 6.787802 2.019041 4.652234 20 C 6.918773 6.677861 6.788493 2.394691 5.789903 21 C 6.727039 6.140470 6.321312 2.788853 6.102845 22 C 7.886260 7.105888 7.311605 4.172766 7.463939 23 C 8.232082 8.040375 8.129529 3.660421 6.962014 24 C 9.041340 8.380814 8.553462 4.987651 8.386667 25 H 7.985926 6.986784 7.236771 4.786204 7.891259 26 C 9.206022 8.803543 8.926208 4.796405 8.181516 27 O 8.593354 8.665999 8.701567 3.999619 6.967521 28 H 9.954680 9.186692 9.375284 6.038339 9.424101 29 H 10.210826 9.851931 9.963756 5.754821 9.096517 30 C 9.966369 10.068062 10.061597 5.398200 8.254267 31 C 10.479886 10.600253 11.040070 6.216910 9.038719 32 H 10.592514 10.558411 10.338736 5.900957 8.893205 33 H 10.185466 10.443015 10.263612 5.661043 8.201734 34 N 11.895617 12.047203 12.418190 7.616881 10.359179 35 H 9.988775 10.251635 10.898459 5.998367 8.572716 36 H 10.401132 10.368697 10.990954 6.237535 9.246667 37 H 12.453212 12.497743 12.714351 8.026357 10.912827 38 H 12.134959 12.407887 12.649339 7.861154 10.394012 16 17 18 19 20 16 N 0.000000 17 H 4.470452 0.000000 18 O 2.773446 2.631724 0.000000 19 H 0.995416 5.338533 3.768733 0.000000 20 C 1.399378 4.738746 2.383737 2.081565 0.000000 21 C 2.404251 3.978537 1.359245 3.302036 1.380603 22 C 3.679479 4.880047 2.352341 4.481482 2.406513 23 C 2.425035 6.111311 3.649542 2.623325 1.393358 24 C 4.159449 6.203011 3.608640 4.740132 2.760155 25 H 4.527697 4.742389 2.559265 5.401882 3.369045 26 C 3.685608 6.736884 4.123725 3.998358 2.402206 27 O 2.656754 6.933432 4.686770 2.320062 2.303375 28 H 5.233876 6.991867 4.475106 5.799901 3.834571 29 H 4.562568 7.808046 5.195030 4.711888 3.380539 30 C 4.058814 8.321324 6.002410 3.618212 3.632687 31 C 4.899955 9.075762 6.710468 4.483698 4.428882 32 H 4.584845 8.601264 6.189610 4.291257 3.925955 33 H 4.375903 8.768854 6.621914 3.731543 4.252207 34 N 6.290533 10.500891 8.105835 5.813110 5.814205 35 H 4.751752 8.972038 6.769999 4.231842 4.538807 36 H 4.957791 8.820331 6.359791 4.745476 4.249305 37 H 6.684309 10.782874 8.303006 6.288015 6.051827 38 H 6.550444 10.903757 8.604525 5.944754 6.251030 21 22 23 24 25 21 C 0.000000 22 C 1.384147 0.000000 23 C 2.399175 2.785130 0.000000 24 C 2.378363 1.378860 2.396188 0.000000 25 H 2.124466 1.073186 3.858081 2.150428 0.000000 26 C 2.764712 2.410958 1.384236 1.389050 3.393647 27 O 3.582219 4.130853 1.350872 3.674216 5.202540 28 H 3.354112 2.126193 3.365581 1.074430 2.480034 29 H 3.836188 3.374003 2.141945 2.132272 4.272512 30 C 4.805312 5.088739 2.413943 4.298774 6.149540 31 C 5.502827 5.658864 3.219514 4.768943 6.677211 32 H 4.920402 4.970673 2.611613 4.012275 5.985805 33 H 5.524107 5.961640 3.220050 5.269392 7.029187 34 N 6.860784 6.894976 4.537393 5.859122 7.886748 35 H 5.687379 6.039719 3.560604 5.337982 7.058558 36 H 5.116417 5.077206 3.039193 4.116093 6.032181 37 H 6.999236 6.870083 4.693409 5.712901 7.823882 38 H 7.403459 7.565084 5.030766 6.592206 8.590131 26 27 28 29 30 26 C 0.000000 27 O 2.438497 0.000000 28 H 2.130821 4.558868 0.000000 29 H 1.071641 2.736494 2.442028 0.000000 30 C 2.913895 1.410771 4.961372 2.655693 0.000000 31 C 3.455937 2.440718 5.293886 3.005255 1.527910 32 H 2.679765 2.058392 4.521962 2.187308 1.084681 33 H 3.904185 1.987992 5.967536 3.686669 1.082392 34 N 4.567568 3.733500 6.211509 3.861682 2.496968 35 H 4.079630 2.650117 5.968938 3.843327 2.135962 36 H 2.946989 2.721111 4.536267 2.460203 2.158128 37 H 4.476894 4.055709 5.927624 3.607430 2.742197 38 H 5.245970 4.021785 7.014781 4.603675 2.740957 31 32 33 34 35 31 C 0.000000 32 H 2.174716 0.000000 33 H 2.149930 1.747925 0.000000 34 N 1.449530 2.778335 2.758474 0.000000 35 H 1.083757 3.050410 2.467792 2.069295 0.000000 36 H 1.083515 2.536457 3.047752 2.066471 1.737754 37 H 2.047723 2.616459 3.097379 1.001386 2.922314 38 H 2.045698 3.104875 2.594004 1.001360 2.383959 36 37 38 36 H 0.000000 37 H 2.397044 0.000000 38 H 2.918135 1.619176 0.000000 Stoichiometry C14H16N4O4 Framework group C1[X(C14H16N4O4)] Deg. of freedom 108 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.961515 -0.252743 0.025115 2 6 0 5.446382 -0.160678 -1.407951 3 8 0 5.391536 0.886075 0.700051 4 7 0 1.541348 -1.674218 0.232823 5 6 0 1.409941 0.708619 -0.021073 6 6 0 2.737285 0.780239 -0.025884 7 7 0 3.495057 -0.351068 0.101763 8 6 0 2.907973 -1.616579 0.186686 9 1 0 5.334355 -1.149780 0.488489 10 1 0 6.528728 -0.115900 -1.424287 11 1 0 5.119791 -1.031293 -1.962846 12 1 0 5.059215 0.732701 -1.886615 13 1 0 5.305280 0.753511 1.635288 14 6 0 0.834636 -0.603250 0.131584 15 8 0 3.606502 -2.592332 0.220154 16 7 0 -0.506881 -0.676602 0.172309 17 1 0 3.263112 1.709219 -0.110435 18 8 0 0.634484 1.830422 -0.150364 19 1 0 -0.931019 -1.568472 0.296922 20 6 0 -1.305389 0.471294 0.117710 21 6 0 -0.714789 1.709277 -0.039305 22 6 0 -1.478743 2.862212 -0.093869 23 6 0 -2.691498 0.374960 0.221966 24 6 0 -2.849715 2.756375 0.008542 25 1 0 -0.987953 3.808560 -0.217480 26 6 0 -3.465504 1.521171 0.165177 27 8 0 -3.147269 -0.887066 0.378233 28 1 0 -3.455772 3.642427 -0.036262 29 1 0 -4.533586 1.467887 0.234285 30 6 0 -4.515368 -1.164929 0.581634 31 6 0 -5.284876 -1.276238 -0.733651 32 1 0 -4.958317 -0.426716 1.241459 33 1 0 -4.534266 -2.116301 1.097490 34 7 0 -6.678448 -1.640637 -0.571463 35 1 0 -4.801102 -2.021658 -1.354007 36 1 0 -5.235800 -0.340855 -1.278311 37 1 0 -7.181876 -0.967649 -0.027018 38 1 0 -6.781464 -2.533192 -0.129359 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6817305 0.1272804 0.1106441 Standard basis: 6-31G(d) (6D, 7F) There are 362 symmetry adapted cartesian basis functions of A symmetry. There are 362 symmetry adapted basis functions of A symmetry. 362 basis functions, 680 primitive gaussians, 362 cartesian basis functions 80 alpha electrons 80 beta electrons nuclear repulsion energy 1790.0025215107 Hartrees. NAtoms= 38 NActive= 38 NUniq= 38 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 362 RedAO= T EigKep= 2.98D-04 NBF= 362 NBsUse= 362 1.00D-06 EigRej= -1.00D+00 NBFU= 362 Initial guess from the checkpoint file: "gau.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000154 -0.000028 -0.000035 Ang= 0.02 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1056.70603683 A.U. after 11 cycles NFock= 11 Conv=0.53D-08 -V/T= 2.0014 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000084583 -0.000004242 0.000041972 2 6 0.000033096 0.000009957 -0.000001432 3 8 0.000034431 -0.000010129 -0.000027964 4 7 -0.000037342 0.000021364 0.000019739 5 6 0.000078717 -0.000054058 0.000022377 6 6 -0.000003016 -0.000008451 0.000001438 7 7 0.000042576 0.000054143 -0.000033529 8 6 -0.000126889 -0.000056940 -0.000038548 9 1 -0.000002781 0.000009146 0.000003980 10 1 -0.000006496 -0.000000888 0.000004201 11 1 0.000002961 0.000004725 0.000013406 12 1 -0.000002401 -0.000000110 -0.000009705 13 1 -0.000018269 -0.000018274 -0.000003989 14 6 0.000036548 0.000045806 -0.000022161 15 8 0.000122650 0.000019538 0.000029544 16 7 0.000012295 -0.000079633 -0.000042135 17 1 0.000002760 0.000001779 -0.000000553 18 8 -0.000044262 0.000009984 0.000011806 19 1 -0.000010636 0.000013660 0.000032884 20 6 -0.000042417 0.000039002 0.000017236 21 6 0.000025498 -0.000038779 0.000022607 22 6 -0.000023677 0.000032221 -0.000032616 23 6 0.000033132 -0.000004819 0.000011778 24 6 -0.000003524 0.000006593 0.000007414 25 1 -0.000002300 -0.000005457 0.000000480 26 6 0.000047027 0.000012822 0.000007698 27 8 -0.000079913 -0.000008194 -0.000014267 28 1 0.000002446 -0.000000452 -0.000000758 29 1 -0.000000157 0.000023144 -0.000020291 30 6 0.000045438 0.000012149 -0.000004299 31 6 -0.000005826 -0.000000646 -0.000001594 32 1 -0.000025381 -0.000018583 0.000011050 33 1 -0.000017132 0.000018005 -0.000011897 34 7 0.000018821 -0.000008103 -0.000003518 35 1 -0.000003573 -0.000000531 0.000009309 36 1 0.000004744 -0.000017728 0.000003562 37 1 -0.000000775 0.000000032 0.000003061 38 1 -0.000001791 0.000001948 -0.000006287 ------------------------------------------------------------------- Cartesian Forces: Max 0.000126889 RMS 0.000031000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000126803 RMS 0.000020960 Search for a local minimum. Step number 90 out of a maximum of 211 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 82 83 84 85 86 87 88 89 90 DE= -8.11D-07 DEPred=-8.09D-07 R= 1.00D+00 Trust test= 1.00D+00 RLast= 3.87D-02 DXMaxT set to 1.30D+00 ITU= 0 1 1 1 1 1 1 1 1 1 1 1 1 -1 0 1 1 -1 1 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -1 0 1 1 ITU= 1 1 0 1 1 1 1 0 1 0 Eigenvalues --- 0.00041 0.00138 0.00264 0.00292 0.00321 Eigenvalues --- 0.00573 0.00794 0.00880 0.01146 0.01376 Eigenvalues --- 0.01544 0.01568 0.01823 0.01859 0.01962 Eigenvalues --- 0.02107 0.02216 0.02293 0.02318 0.02374 Eigenvalues --- 0.02404 0.02660 0.02770 0.03369 0.03604 Eigenvalues --- 0.03822 0.04190 0.05368 0.05526 0.05553 Eigenvalues --- 0.05664 0.05811 0.06433 0.06923 0.08262 Eigenvalues --- 0.08850 0.09667 0.12159 0.12658 0.14216 Eigenvalues --- 0.14957 0.15568 0.15718 0.15970 0.16009 Eigenvalues --- 0.16017 0.16086 0.16159 0.16199 0.16607 Eigenvalues --- 0.17743 0.19050 0.20865 0.21766 0.22077 Eigenvalues --- 0.22257 0.23121 0.23582 0.24254 0.24830 Eigenvalues --- 0.25020 0.25165 0.25417 0.25919 0.26075 Eigenvalues --- 0.27554 0.28725 0.29399 0.30179 0.31750 Eigenvalues --- 0.32956 0.33542 0.33663 0.33736 0.33872 Eigenvalues --- 0.33901 0.34060 0.34333 0.35447 0.36112 Eigenvalues --- 0.36276 0.37969 0.38450 0.38720 0.38853 Eigenvalues --- 0.38971 0.39196 0.39383 0.40484 0.41436 Eigenvalues --- 0.42333 0.42796 0.43111 0.43854 0.44544 Eigenvalues --- 0.45324 0.47598 0.48181 0.51067 0.53148 Eigenvalues --- 0.54358 0.54657 0.55719 0.57607 0.58773 Eigenvalues --- 0.63303 0.73411 1.18919 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 90 89 88 87 86 85 84 83 82 81 RFO step: Lambda=-5.80324880D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. RFO-DIIS uses 8 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.86046 -0.64377 -0.62880 0.48785 -0.12131 RFO-DIIS coefs: 0.02464 0.03500 -0.01407 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00753242 RMS(Int)= 0.00001274 Iteration 2 RMS(Cart)= 0.00003387 RMS(Int)= 0.00000661 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000661 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86420 0.00001 -0.00000 0.00001 0.00001 2.86420 R2 2.63029 0.00003 0.00005 0.00004 0.00009 2.63038 R3 2.78120 -0.00001 -0.00008 -0.00000 -0.00008 2.78112 R4 2.03389 -0.00000 0.00001 -0.00004 -0.00003 2.03386 R5 2.04732 -0.00000 0.00000 -0.00000 -0.00000 2.04732 R6 2.04627 0.00001 0.00002 0.00002 0.00003 2.04630 R7 2.05028 -0.00000 -0.00001 -0.00001 -0.00002 2.05026 R8 1.79243 0.00000 0.00001 0.00000 0.00001 1.79244 R9 2.58631 0.00001 0.00001 0.00002 0.00003 2.58634 R10 2.43229 -0.00003 -0.00003 -0.00004 -0.00007 2.43222 R11 2.51198 -0.00002 -0.00009 0.00005 -0.00004 2.51194 R12 2.72231 0.00003 0.00004 0.00007 0.00011 2.72242 R13 2.58864 0.00006 -0.00018 0.00026 0.00007 2.58872 R14 2.58442 -0.00001 0.00015 -0.00013 0.00002 2.58443 R15 2.02355 -0.00000 -0.00000 0.00001 0.00001 2.02356 R16 2.64116 -0.00003 -0.00001 -0.00002 -0.00003 2.64113 R17 2.26858 0.00013 -0.00007 0.00006 -0.00001 2.26857 R18 2.54005 -0.00002 -0.00035 0.00029 -0.00006 2.54000 R19 1.88106 -0.00000 -0.00007 0.00007 0.00000 1.88107 R20 2.64444 -0.00000 -0.00014 0.00010 -0.00004 2.64440 R21 2.56860 0.00002 -0.00033 0.00027 -0.00006 2.56854 R22 2.60896 0.00001 -0.00015 0.00020 0.00004 2.60900 R23 2.63307 0.00001 0.00005 -0.00006 -0.00001 2.63306 R24 2.61566 0.00003 0.00005 0.00002 0.00007 2.61573 R25 2.60567 -0.00000 -0.00007 0.00003 -0.00004 2.60563 R26 2.02803 0.00001 0.00000 0.00001 0.00002 2.02804 R27 2.61583 -0.00006 -0.00000 -0.00007 -0.00007 2.61576 R28 2.55278 -0.00004 -0.00005 0.00005 0.00000 2.55278 R29 2.62492 -0.00001 0.00011 -0.00012 -0.00001 2.62491 R30 2.03038 -0.00000 -0.00000 0.00001 0.00000 2.03038 R31 2.02511 0.00002 -0.00001 0.00001 -0.00000 2.02511 R32 2.66597 -0.00002 -0.00001 0.00000 -0.00001 2.66596 R33 2.88733 -0.00002 0.00001 -0.00004 -0.00003 2.88730 R34 2.04975 0.00002 0.00001 0.00001 0.00001 2.04976 R35 2.04542 0.00000 -0.00002 -0.00000 -0.00002 2.04541 R36 2.73921 -0.00001 0.00004 -0.00002 0.00001 2.73923 R37 2.04800 0.00000 -0.00000 0.00001 0.00000 2.04801 R38 2.04755 0.00001 -0.00001 -0.00001 -0.00001 2.04753 R39 1.89234 -0.00000 0.00001 -0.00001 0.00000 1.89235 R40 1.89230 0.00000 0.00001 -0.00001 0.00000 1.89230 A1 1.88593 0.00000 -0.00001 0.00003 0.00002 1.88595 A2 1.95202 0.00001 0.00003 0.00003 0.00005 1.95207 A3 1.92503 -0.00001 -0.00005 -0.00004 -0.00009 1.92495 A4 1.91478 0.00001 0.00006 0.00006 0.00012 1.91491 A5 1.94564 -0.00000 -0.00003 -0.00001 -0.00004 1.94560 A6 1.84114 -0.00001 0.00000 -0.00007 -0.00007 1.84107 A7 1.91385 0.00001 0.00002 -0.00001 0.00002 1.91386 A8 1.91686 0.00002 0.00000 0.00002 0.00003 1.91688 A9 1.93157 -0.00002 0.00006 -0.00004 0.00001 1.93158 A10 1.90373 -0.00001 -0.00003 0.00001 -0.00002 1.90371 A11 1.89212 0.00000 -0.00002 0.00001 -0.00001 1.89211 A12 1.90533 0.00000 -0.00003 0.00001 -0.00003 1.90530 A13 1.91312 0.00004 -0.00003 0.00009 0.00006 1.91317 A14 2.10665 -0.00001 0.00012 -0.00010 0.00003 2.10668 A15 2.03557 0.00000 -0.00002 0.00000 -0.00002 2.03555 A16 2.11858 0.00002 -0.00029 0.00022 -0.00006 2.11853 A17 2.12902 -0.00003 0.00030 -0.00022 0.00007 2.12909 A18 2.10408 -0.00001 0.00008 -0.00007 0.00001 2.10409 A19 2.13810 0.00001 -0.00005 0.00010 0.00006 2.13816 A20 2.04084 0.00000 -0.00005 -0.00003 -0.00007 2.04077 A21 2.08514 -0.00004 -0.00006 -0.00008 -0.00015 2.08499 A22 2.07396 0.00002 0.00015 -0.00002 0.00014 2.07410 A23 2.11992 0.00002 -0.00005 0.00009 0.00004 2.11996 A24 2.04837 0.00000 -0.00004 0.00005 0.00001 2.04837 A25 2.14821 0.00001 -0.00005 -0.00002 -0.00006 2.14814 A26 2.08660 -0.00001 0.00009 -0.00003 0.00006 2.08666 A27 2.14932 0.00000 -0.00005 0.00005 0.00001 2.14932 A28 2.09463 -0.00000 -0.00001 -0.00003 -0.00004 2.09459 A29 2.03922 -0.00000 0.00006 -0.00002 0.00003 2.03926 A30 2.06911 -0.00001 0.00020 -0.00002 0.00014 2.06925 A31 2.12182 0.00004 0.00017 0.00019 0.00032 2.12214 A32 2.09060 -0.00002 0.00033 -0.00015 0.00013 2.09073 A33 2.07286 0.00001 0.00010 0.00031 0.00038 2.07324 A34 2.08965 -0.00002 0.00006 -0.00006 0.00000 2.08966 A35 2.10367 0.00001 -0.00004 -0.00001 -0.00005 2.10363 A36 2.08986 0.00001 -0.00002 0.00007 0.00005 2.08990 A37 2.11047 0.00000 0.00036 -0.00020 0.00014 2.11061 A38 2.06057 0.00003 -0.00038 0.00035 -0.00001 2.06055 A39 2.11214 -0.00004 0.00003 -0.00015 -0.00012 2.11202 A40 2.07363 0.00001 -0.00000 0.00007 0.00006 2.07369 A41 2.07904 -0.00001 -0.00005 0.00001 -0.00004 2.07900 A42 2.13051 -0.00001 0.00005 -0.00008 -0.00003 2.13049 A43 2.08970 0.00001 0.00006 -0.00004 0.00002 2.08973 A44 1.99202 0.00010 -0.00013 0.00023 0.00010 1.99213 A45 2.20145 -0.00012 0.00006 -0.00019 -0.00013 2.20133 A46 2.11462 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0.00003 1.86069 A65 1.95542 -0.00000 0.00001 -0.00003 -0.00002 1.95540 A66 1.95237 0.00001 -0.00003 0.00000 -0.00003 1.95234 A67 1.88312 -0.00000 -0.00004 0.00000 -0.00003 1.88309 D1 1.05783 -0.00001 -0.00023 -0.00015 -0.00038 1.05746 D2 -3.13362 -0.00001 -0.00025 -0.00013 -0.00038 -3.13400 D3 -1.02871 -0.00001 -0.00025 -0.00013 -0.00039 -1.02910 D4 -3.11609 0.00000 -0.00014 -0.00004 -0.00018 -3.11627 D5 -1.02436 0.00001 -0.00016 -0.00002 -0.00018 -1.02454 D6 1.08055 0.00001 -0.00017 -0.00002 -0.00019 1.08036 D7 -1.07292 -0.00001 -0.00015 -0.00013 -0.00028 -1.07320 D8 1.01882 -0.00000 -0.00017 -0.00011 -0.00029 1.01853 D9 3.12372 -0.00000 -0.00018 -0.00012 -0.00029 3.12342 D10 -2.88297 0.00000 -0.00045 -0.00009 -0.00054 -2.88350 D11 1.26792 -0.00002 -0.00051 -0.00018 -0.00069 1.26723 D12 -0.76494 -0.00000 -0.00054 -0.00012 -0.00066 -0.76560 D13 -1.39129 -0.00001 0.00070 -0.00004 0.00066 -1.39063 D14 1.65381 -0.00001 0.00120 -0.00021 0.00098 1.65479 D15 0.70112 0.00001 0.00075 0.00005 0.00080 0.70193 D16 -2.53696 0.00000 0.00124 -0.00012 0.00112 -2.53584 D17 2.79880 0.00000 0.00075 0.00003 0.00078 2.79958 D18 -0.43928 -0.00000 0.00124 -0.00014 0.00110 -0.43818 D19 0.06077 -0.00001 -0.00056 -0.00039 -0.00094 0.05982 D20 -3.08509 0.00001 -0.00029 -0.00028 -0.00057 -3.08566 D21 -0.01078 0.00001 -0.00021 0.00025 0.00004 -0.01074 D22 3.13607 -0.00000 -0.00030 0.00024 -0.00006 3.13601 D23 0.00625 0.00000 -0.00059 -0.00015 -0.00074 0.00551 D24 -3.11604 -0.00000 0.00005 -0.00023 -0.00019 -3.11623 D25 -3.13933 0.00001 -0.00224 0.00022 -0.00202 -3.14135 D26 0.02156 0.00000 -0.00160 0.00013 -0.00147 0.02009 D27 -0.02450 -0.00001 0.00081 0.00002 0.00083 -0.02367 D28 3.11199 0.00000 0.00089 0.00004 0.00093 3.11291 D29 3.12110 -0.00001 0.00247 -0.00035 0.00213 3.12323 D30 -0.02559 -0.00000 0.00256 -0.00033 0.00222 -0.02337 D31 -3.05754 -0.00001 -0.00968 -0.00015 -0.00983 -3.06736 D32 0.07986 0.00000 -0.01142 0.00024 -0.01118 0.06868 D33 3.08789 -0.00001 0.00035 -0.00018 0.00018 3.08807 D34 0.04541 -0.00000 -0.00016 0.00000 -0.00016 0.04525 D35 -0.07196 -0.00000 -0.00025 -0.00010 -0.00034 -0.07230 D36 -3.11444 0.00000 -0.00076 0.00009 -0.00068 -3.11512 D37 -3.12206 0.00002 0.00026 0.00044 0.00071 -3.12135 D38 0.02364 -0.00000 0.00001 0.00034 0.00035 0.02399 D39 -0.07896 0.00001 0.00076 0.00026 0.00103 -0.07794 D40 3.06674 -0.00001 0.00051 0.00015 0.00066 3.06741 D41 0.01783 -0.00001 -0.00419 -0.00016 -0.00434 0.01348 D42 3.09748 0.00001 0.00747 0.00028 0.00775 3.10523 D43 -3.11883 -0.00002 -0.00427 -0.00017 -0.00444 -3.12327 D44 -0.03918 0.00001 0.00738 0.00027 0.00765 -0.03152 D45 0.04937 -0.00000 -0.00848 -0.00011 -0.00859 0.04077 D46 -3.09103 -0.00000 -0.00839 0.00009 -0.00830 -3.09933 D47 3.12827 0.00002 0.00331 0.00033 0.00365 3.13192 D48 -0.01212 0.00002 0.00340 0.00054 0.00393 -0.00819 D49 -0.06963 -0.00000 0.01038 -0.00007 0.01031 -0.05932 D50 3.07659 -0.00000 0.00930 -0.00006 0.00924 3.08584 D51 0.00715 0.00000 -0.00077 -0.00001 -0.00078 0.00637 D52 -3.13921 0.00000 0.00034 -0.00002 0.00032 -3.13889 D53 -3.13563 0.00000 -0.00086 -0.00021 -0.00107 -3.13670 D54 0.00119 -0.00000 0.00025 -0.00022 0.00003 0.00123 D55 -3.14104 0.00000 -0.00058 0.00019 -0.00039 -3.14143 D56 0.00383 0.00001 0.00010 -0.00027 -0.00017 0.00366 D57 0.00175 0.00000 -0.00049 0.00039 -0.00010 0.00165 D58 -3.13656 0.00001 0.00019 -0.00007 0.00012 -3.13644 D59 3.13438 -0.00000 0.00123 -0.00009 0.00114 3.13553 D60 -0.00374 -0.00000 0.00108 -0.00006 0.00102 -0.00273 D61 -0.00257 -0.00000 0.00015 -0.00008 0.00007 -0.00250 D62 -3.14070 -0.00000 -0.00000 -0.00005 -0.00005 -3.14076 D63 0.00103 0.00000 -0.00032 0.00021 -0.00011 0.00092 D64 -3.13718 -0.00000 -0.00018 0.00014 -0.00004 -3.13721 D65 3.13905 0.00000 -0.00016 0.00018 0.00002 3.13907 D66 0.00084 -0.00000 -0.00002 0.00011 0.00009 0.00094 D67 -0.00325 -0.00000 0.00033 -0.00026 0.00006 -0.00319 D68 3.13164 0.00001 0.00047 -0.00033 0.00014 3.13177 D69 3.13463 -0.00001 -0.00044 0.00026 -0.00018 3.13445 D70 -0.01366 0.00000 -0.00030 0.00019 -0.00011 -0.01377 D71 3.07328 0.00002 0.00166 0.00130 0.00297 3.07625 D72 -0.06478 0.00003 0.00239 0.00081 0.00320 -0.06158 D73 0.00187 -0.00000 0.00008 -0.00003 0.00005 0.00192 D74 -3.13311 -0.00001 -0.00006 0.00003 -0.00003 -3.13314 D75 3.14009 0.00000 -0.00006 0.00003 -0.00003 3.14006 D76 0.00511 -0.00000 -0.00020 0.00010 -0.00010 0.00501 D77 1.49252 0.00000 -0.00200 0.00044 -0.00156 1.49096 D78 -0.69283 0.00003 -0.00210 0.00069 -0.00141 -0.69424 D79 -2.71118 -0.00000 -0.00200 0.00060 -0.00141 -2.71259 D80 3.08028 0.00001 0.00032 -0.00010 0.00022 3.08050 D81 0.96401 0.00001 0.00036 -0.00015 0.00021 0.96423 D82 -1.06860 0.00002 0.00038 -0.00017 0.00021 -1.06840 D83 -1.02811 -0.00001 0.00039 -0.00025 0.00014 -1.02797 D84 3.13880 -0.00001 0.00043 -0.00030 0.00013 3.13893 D85 1.10619 -0.00001 0.00044 -0.00032 0.00012 1.10631 D86 1.04983 -0.00001 0.00041 -0.00030 0.00011 1.04994 D87 -1.06644 -0.00001 0.00045 -0.00035 0.00011 -1.06634 D88 -3.09906 -0.00000 0.00047 -0.00037 0.00010 -3.09896 D89 1.05714 -0.00000 -0.00023 0.00019 -0.00004 1.05710 D90 -1.06003 -0.00000 -0.00017 0.00020 0.00004 -1.06000 D91 -3.11110 0.00000 -0.00028 0.00029 0.00001 -3.11109 D92 1.05492 0.00000 -0.00022 0.00030 0.00008 1.05501 D93 -1.09466 0.00001 -0.00027 0.00031 0.00004 -1.09462 D94 3.07135 0.00001 -0.00020 0.00032 0.00012 3.07147 Item Value Threshold Converged? Maximum Force 0.000127 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.030620 0.001800 NO RMS Displacement 0.007536 0.001200 NO Predicted change in Energy=-2.836099D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 6.972492 -5.641821 2.721404 2 6 0 6.965386 -5.692256 4.236219 3 8 0 6.582322 -6.890636 2.246298 4 7 0 5.703247 -2.398041 1.445336 5 6 0 3.873121 -3.924292 1.729875 6 6 0 4.721140 -4.863663 2.136548 7 7 0 6.062831 -4.607240 2.203648 8 6 0 6.580213 -3.344493 1.901750 9 1 0 7.950048 -5.371168 2.361547 10 1 0 7.664015 -6.446005 4.579035 11 1 0 7.258148 -4.729910 4.637167 12 1 0 5.977790 -5.946811 4.606325 13 1 0 6.794062 -6.960995 1.324394 14 6 0 4.444050 -2.652527 1.366409 15 8 0 7.753572 -3.135442 2.045521 16 7 0 3.594344 -1.710548 0.922223 17 1 0 4.401645 -5.849191 2.407312 18 8 0 2.526120 -4.162614 1.656483 19 1 0 3.963469 -0.827411 0.648962 20 6 0 2.225488 -1.965283 0.782434 21 6 0 1.716722 -3.194651 1.151124 22 6 0 0.367715 -3.476182 1.021200 23 6 0 1.372291 -0.988818 0.272523 24 6 0 -0.468738 -2.502859 0.517031 25 1 0 0.004763 -4.441566 1.317928 26 6 0 0.020938 -1.258422 0.141484 27 8 0 1.989487 0.166777 -0.056913 28 1 0 -1.518807 -2.705875 0.414364 29 1 0 -0.653390 -0.518073 -0.240066 30 6 0 1.294854 1.236541 -0.659699 31 6 0 0.615115 2.138054 0.369714 32 1 0 0.587170 0.864267 -1.392598 33 1 0 2.051848 1.797019 -1.192970 34 7 0 -0.042910 3.295129 -0.204160 35 1 0 1.362659 2.478903 1.076490 36 1 0 -0.115060 1.574918 0.938671 37 1 0 -0.765909 3.035948 -0.846713 38 1 0 0.601750 3.888239 -0.689298 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515671 0.000000 3 O 1.391939 2.354280 0.000000 4 N 3.709642 4.498208 4.647335 0.000000 5 C 3.679556 4.355405 4.050389 2.399951 0.000000 6 C 2.452789 3.183053 2.754027 2.742554 1.329261 7 N 1.471704 2.474512 2.342133 2.363239 2.342158 8 C 2.470513 3.333181 3.562842 1.368633 2.773815 9 H 1.076274 2.141741 2.047618 3.837583 4.371932 10 H 2.139091 1.083394 2.609486 5.481851 5.370998 11 H 2.140871 1.082857 3.292678 4.247719 4.534288 12 H 2.152993 1.084952 2.612659 4.760357 4.098070 13 H 1.929688 3.180845 0.948521 4.693086 4.232951 14 C 4.143055 4.881894 4.827833 1.287078 1.440644 15 O 2.710874 3.457990 3.938733 2.260048 3.972381 16 N 5.486697 6.180654 6.124908 2.278983 2.372906 17 H 2.598252 3.153141 2.421959 3.811824 2.107959 18 O 4.805449 5.357418 4.923694 3.640390 1.369889 19 H 6.043822 6.748824 6.795040 2.475463 3.281342 20 C 6.309563 6.948783 6.736765 3.566725 2.729480 21 C 6.006458 6.580601 6.207558 4.075970 2.348912 22 C 7.155681 7.666589 7.195881 5.459870 3.604289 23 C 7.681778 8.313599 8.116136 4.703039 4.122504 24 C 8.371633 8.903415 8.482947 6.242286 4.726860 25 H 7.208301 7.650549 7.079837 6.055158 3.924470 26 C 8.613610 9.200603 8.899654 5.940320 4.946632 27 O 8.141818 8.804477 8.729604 4.756790 4.845363 28 H 9.276011 9.772747 9.300349 7.301762 5.682253 29 H 9.652833 10.239875 9.957263 6.839714 5.997691 30 C 9.538307 10.204566 10.121914 6.088948 6.244336 31 C 10.318583 10.797664 10.983914 6.900884 7.015460 32 H 10.001327 10.740261 10.455713 6.698564 6.593756 33 H 9.740195 10.474168 10.384079 6.155640 6.677834 34 N 11.732173 12.231365 12.395494 8.255383 8.437763 35 H 10.006105 10.399148 10.788957 6.539215 6.908708 36 H 10.270971 10.668568 10.873381 7.063555 6.839072 37 H 12.162154 12.719696 12.731861 8.753953 8.752391 38 H 11.959987 12.511692 12.671586 8.372529 8.808513 6 7 8 9 10 6 C 0.000000 7 N 1.367622 0.000000 8 C 2.412293 1.397625 0.000000 9 H 3.276283 2.042084 2.489030 0.000000 10 H 4.138848 3.404014 4.238143 2.480795 0.000000 11 H 3.564743 2.714009 3.140300 2.463409 1.764395 12 H 2.975261 2.752188 3.801276 3.043057 1.758776 13 H 3.058660 2.616859 3.668536 2.222508 3.408038 14 C 2.357756 2.672512 2.308376 4.546793 5.922804 15 O 3.491515 2.247176 1.200477 2.266483 4.169717 16 N 3.561796 4.015757 3.541844 5.868896 7.235955 17 H 1.070820 2.084097 3.357866 3.580749 3.964294 18 O 2.353730 3.606301 4.143084 5.601492 6.336652 19 H 4.367872 4.594723 3.840902 6.282633 7.791541 20 C 4.057402 4.870830 4.703054 6.845745 8.004288 21 C 3.575358 4.689549 4.923356 6.712428 7.595536 22 C 4.703340 5.925523 6.275973 7.929645 8.643728 23 C 5.450119 6.230842 5.943571 8.175322 9.376179 24 C 5.927146 7.066434 7.232807 9.083247 9.909084 25 H 4.805467 6.124714 6.691857 8.067270 8.562519 26 C 6.250595 7.209131 7.104528 9.204028 10.247902 27 O 6.130132 6.670345 6.102470 8.487995 9.870216 28 H 6.823409 8.018601 8.259193 10.027688 10.754407 29 H 7.308763 8.234115 8.056118 10.214698 11.293508 30 C 7.534648 8.067350 7.448618 9.852987 11.270850 31 C 8.306935 8.862275 8.245474 10.684430 11.878191 32 H 7.896439 8.535411 8.030128 10.353078 11.797551 33 H 7.910467 8.284898 7.517880 9.940133 11.522148 34 N 9.733498 10.272539 9.611722 12.065444 13.310348 35 H 8.143488 8.577617 7.862306 10.328052 11.472963 36 H 8.141195 8.830944 8.363899 10.738652 11.751658 37 H 10.070323 10.693676 10.110864 12.527586 13.798905 38 H 10.077229 10.505508 9.734883 12.208265 13.580409 11 12 13 14 15 11 H 0.000000 12 H 1.766668 0.000000 13 H 4.020893 3.530713 0.000000 14 C 4.788791 4.868441 4.907873 0.000000 15 O 3.082921 4.197013 4.009432 3.412819 0.000000 16 N 6.028334 6.099127 6.161748 1.344108 4.537763 17 H 3.792710 2.707291 2.851751 3.362132 4.327902 18 O 5.621245 4.878418 5.114348 2.458243 5.341600 19 H 6.479983 6.776907 6.788911 2.019093 4.652125 20 C 6.915909 6.674914 6.791372 2.394859 5.790024 21 C 6.724352 6.137548 6.324140 2.789008 6.103033 22 C 7.881949 7.101414 7.316678 4.173019 7.464330 23 C 8.227344 8.035805 8.134429 3.660631 6.962203 24 C 9.035487 8.375014 8.560086 4.987918 8.387063 25 H 7.981984 6.982576 7.241695 4.786468 7.891729 26 C 9.199978 8.797721 8.932739 4.796654 8.181821 27 O 8.588988 8.661889 8.706152 3.999900 6.967751 28 H 9.948051 9.180151 9.382857 6.038618 9.424554 29 H 10.203891 9.845367 9.971124 5.755046 9.096787 30 C 9.960733 10.062875 10.068640 5.398834 8.255149 31 C 10.464701 10.586416 11.040086 6.213197 9.031924 32 H 10.590317 10.556356 10.350956 5.903853 8.898070 33 H 10.183165 10.440869 10.272708 5.663172 8.205282 34 N 11.880453 12.033415 12.420498 7.614074 10.353669 35 H 9.970065 10.234834 10.893726 5.992545 8.561756 36 H 10.382385 10.351373 10.988474 6.232153 9.237314 37 H 12.440537 12.486115 12.720289 8.024982 10.910207 38 H 12.122349 12.396517 12.653282 7.859441 10.390374 16 17 18 19 20 16 N 0.000000 17 H 4.470524 0.000000 18 O 2.773602 2.631707 0.000000 19 H 0.995417 5.338732 3.768905 0.000000 20 C 1.399356 4.739264 2.383821 2.081621 0.000000 21 C 2.404251 3.979120 1.359214 3.302100 1.380624 22 C 3.679456 4.881093 2.352336 4.481517 2.406480 23 C 2.424980 6.112080 3.649609 2.623350 1.393355 24 C 4.159396 6.204170 3.608643 4.740146 2.760123 25 H 4.527707 4.743493 2.559232 5.401942 3.369028 26 C 3.685540 6.737932 4.123771 3.998357 2.402189 27 O 2.656807 6.934175 4.686931 2.320188 2.303450 28 H 5.233824 6.993141 4.475084 5.799915 3.834540 29 H 4.562473 7.809148 5.195080 4.711841 3.380512 30 C 4.058998 8.322638 6.002632 3.618563 3.632837 31 C 4.898245 9.071146 6.708660 4.481455 4.427303 32 H 4.585975 8.605814 6.190795 4.292917 3.926984 33 H 4.376798 8.772006 6.622804 3.732913 4.252915 34 N 6.289290 10.497259 8.104310 5.811561 5.812997 35 H 4.749286 8.964578 6.767553 4.228322 4.536709 36 H 4.955223 8.813337 6.356914 4.742311 4.246834 37 H 6.683574 10.781372 8.301971 6.287257 6.051023 38 H 6.549735 10.901638 8.603610 5.943858 6.250299 21 22 23 24 25 21 C 0.000000 22 C 1.384182 0.000000 23 C 2.399223 2.785080 0.000000 24 C 2.378421 1.378839 2.396140 0.000000 25 H 2.124482 1.073195 3.858039 2.150401 0.000000 26 C 2.764786 2.410937 1.384201 1.389043 3.393625 27 O 3.582311 4.130814 1.350874 3.674131 5.202513 28 H 3.354157 2.126168 3.365539 1.074431 2.479983 29 H 3.836262 3.373997 2.141899 2.132291 4.272505 30 C 4.805468 5.088690 2.413972 4.298611 6.149491 31 C 5.501080 5.657321 3.218709 4.768071 6.675554 32 H 4.921506 4.971325 2.612081 4.012375 5.986485 33 H 5.524840 5.962005 3.220304 5.269383 7.029588 34 N 6.859326 6.893532 4.536764 5.858166 7.885143 35 H 5.685081 6.037881 3.559712 5.337130 7.056561 36 H 5.113644 5.074790 3.037879 4.114745 6.029616 37 H 6.998227 6.868919 4.692902 5.711960 7.822584 38 H 7.402543 7.564078 5.030359 6.591456 8.589004 26 27 28 29 30 26 C 0.000000 27 O 2.438389 0.000000 28 H 2.130822 4.558768 0.000000 29 H 1.071641 2.736305 2.442069 0.000000 30 C 2.913691 1.410766 4.961144 2.655263 0.000000 31 C 3.455601 2.440664 5.293322 3.005985 1.527895 32 H 2.679521 2.058407 4.521743 2.185906 1.084687 33 H 3.903983 1.988015 5.967341 3.685918 1.082383 34 N 4.567097 3.733485 6.210709 3.861928 2.496981 35 H 4.079467 2.650178 5.968516 3.844430 2.135981 36 H 2.946492 2.720876 4.535482 2.461672 2.158041 37 H 4.476301 4.055630 5.926694 3.607180 2.742186 38 H 5.245537 4.021815 7.014069 4.603561 2.740943 31 32 33 34 35 31 C 0.000000 32 H 2.174640 0.000000 33 H 2.149998 1.747902 0.000000 34 N 1.449536 2.778215 2.758640 0.000000 35 H 1.083759 3.050381 2.467873 2.069279 0.000000 36 H 1.083507 2.536329 3.047739 2.066494 1.737768 37 H 2.047715 2.616297 3.097514 1.001387 2.922295 38 H 2.045687 3.104714 2.594161 1.001361 2.383949 36 37 38 36 H 0.000000 37 H 2.397041 0.000000 38 H 2.918142 1.619157 0.000000 Stoichiometry C14H16N4O4 Framework group C1[X(C14H16N4O4)] Deg. of freedom 108 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.961015 -0.253571 0.016944 2 6 0 5.439687 -0.162522 -1.418271 3 8 0 5.394682 0.885347 0.689471 4 7 0 1.541074 -1.673194 0.240815 5 6 0 1.409871 0.709496 -0.014804 6 6 0 2.737197 0.780351 -0.025659 7 7 0 3.494911 -0.351217 0.100099 8 6 0 2.907561 -1.616278 0.189531 9 1 0 5.335430 -1.150571 0.479080 10 1 0 6.521962 -0.118040 -1.439348 11 1 0 5.110473 -1.033399 -1.971236 12 1 0 5.050683 0.730645 -1.895818 13 1 0 5.311989 0.753514 1.625139 14 6 0 0.834510 -0.602016 0.141244 15 8 0 3.605680 -2.592356 0.221856 16 7 0 -0.506849 -0.674757 0.186977 17 1 0 3.263220 1.708937 -0.113307 18 8 0 0.634521 1.831909 -0.139774 19 1 0 -0.931127 -1.566759 0.310163 20 6 0 -1.305698 0.472507 0.125140 21 6 0 -0.715114 1.710220 -0.034228 22 6 0 -1.479560 2.862533 -0.095526 23 6 0 -2.692110 0.375824 0.224893 24 6 0 -2.850799 2.756347 0.002596 25 1 0 -0.988850 3.808720 -0.220747 26 6 0 -3.466495 1.521386 0.161436 27 8 0 -3.147905 -0.885814 0.384211 28 1 0 -3.457140 3.641926 -0.047422 29 1 0 -4.534775 1.467754 0.227130 30 6 0 -4.517028 -1.163855 0.580315 31 6 0 -5.278529 -1.279785 -0.739207 32 1 0 -4.964400 -0.423744 1.235021 33 1 0 -4.538497 -2.113513 1.099200 34 7 0 -6.672922 -1.644229 -0.584278 35 1 0 -4.790749 -2.027019 -1.354223 36 1 0 -5.226488 -0.346131 -1.286536 37 1 0 -7.179880 -0.969680 -0.045063 38 1 0 -6.778240 -2.535365 -0.139858 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6808015 0.1273296 0.1106911 Standard basis: 6-31G(d) (6D, 7F) There are 362 symmetry adapted cartesian basis functions of A symmetry. There are 362 symmetry adapted basis functions of A symmetry. 362 basis functions, 680 primitive gaussians, 362 cartesian basis functions 80 alpha electrons 80 beta electrons nuclear repulsion energy 1790.0285217057 Hartrees. NAtoms= 38 NActive= 38 NUniq= 38 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 362 RedAO= T EigKep= 2.98D-04 NBF= 362 NBsUse= 362 1.00D-06 EigRej= -1.00D+00 NBFU= 362 Initial guess from the checkpoint file: "gau.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 0.000213 -0.000013 -0.000045 Ang= 0.02 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1056.70603722 A.U. after 11 cycles NFock= 11 Conv=0.47D-08 -V/T= 2.0014 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000037960 -0.000019062 0.000018499 2 6 0.000025055 0.000008736 0.000000299 3 8 0.000017666 0.000021158 -0.000005654 4 7 0.000008426 0.000014045 0.000025342 5 6 0.000040969 -0.000010847 0.000004149 6 6 -0.000013820 -0.000009623 0.000003193 7 7 0.000034106 0.000031466 -0.000025247 8 6 -0.000123338 -0.000038328 -0.000032557 9 1 0.000006527 0.000006409 -0.000003881 10 1 -0.000006592 -0.000000574 0.000000834 11 1 -0.000001489 -0.000001434 0.000005579 12 1 -0.000008182 -0.000003050 -0.000002011 13 1 -0.000011022 -0.000008914 0.000001762 14 6 -0.000035794 0.000025795 -0.000044264 15 8 0.000125858 0.000014852 0.000028242 16 7 0.000022723 -0.000052934 -0.000004574 17 1 -0.000004771 0.000004793 -0.000004196 18 8 -0.000037092 -0.000006595 0.000025126 19 1 -0.000007622 0.000001838 0.000018965 20 6 -0.000017523 0.000008126 0.000007222 21 6 0.000021847 -0.000000549 -0.000010400 22 6 0.000004056 -0.000000262 -0.000005508 23 6 0.000020685 0.000020378 0.000007862 24 6 -0.000011566 0.000011653 0.000006449 25 1 -0.000000997 -0.000000956 -0.000001521 26 6 0.000021999 0.000002323 0.000005021 27 8 -0.000040115 -0.000010748 -0.000003536 28 1 0.000003837 -0.000002271 -0.000003118 29 1 -0.000005256 0.000014649 -0.000014024 30 6 0.000021901 -0.000007393 -0.000009672 31 6 -0.000003018 0.000013125 -0.000001449 32 1 -0.000012106 -0.000013363 0.000007617 33 1 -0.000007899 0.000014139 -0.000004867 34 7 0.000018689 -0.000013621 -0.000007733 35 1 -0.000002484 -0.000003164 0.000009584 36 1 -0.000001806 -0.000013799 0.000008119 37 1 -0.000002962 0.000000229 0.000004881 38 1 -0.000000929 0.000003776 -0.000004533 ------------------------------------------------------------------- Cartesian Forces: Max 0.000125858 RMS 0.000023284 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000128983 RMS 0.000014193 Search for a local minimum. Step number 91 out of a maximum of 211 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 82 83 84 85 86 87 88 89 90 91 DE= -3.96D-07 DEPred=-2.84D-07 R= 1.40D+00 Trust test= 1.40D+00 RLast= 2.83D-02 DXMaxT set to 1.30D+00 ITU= 0 0 1 1 1 1 1 1 1 1 1 1 1 1 -1 0 1 1 -1 1 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -1 0 1 ITU= 1 1 1 0 1 1 1 1 0 1 0 Eigenvalues --- 0.00040 0.00134 0.00268 0.00292 0.00321 Eigenvalues --- 0.00559 0.00751 0.00861 0.01146 0.01358 Eigenvalues --- 0.01548 0.01563 0.01832 0.01850 0.01964 Eigenvalues --- 0.02107 0.02208 0.02297 0.02319 0.02387 Eigenvalues --- 0.02407 0.02662 0.02767 0.03359 0.03594 Eigenvalues --- 0.03825 0.04185 0.05367 0.05525 0.05551 Eigenvalues --- 0.05668 0.05810 0.06340 0.06937 0.08250 Eigenvalues --- 0.08827 0.09650 0.12169 0.12611 0.14180 Eigenvalues --- 0.14927 0.15582 0.15719 0.15972 0.16009 Eigenvalues --- 0.16016 0.16086 0.16160 0.16193 0.16599 Eigenvalues --- 0.17645 0.19057 0.20882 0.21519 0.22063 Eigenvalues --- 0.22209 0.23124 0.23584 0.24260 0.24703 Eigenvalues --- 0.24830 0.25105 0.25381 0.25895 0.26044 Eigenvalues --- 0.27528 0.28738 0.29393 0.30174 0.31723 Eigenvalues --- 0.32826 0.33544 0.33663 0.33739 0.33866 Eigenvalues --- 0.33894 0.34053 0.34327 0.35454 0.36121 Eigenvalues --- 0.36246 0.37796 0.38063 0.38697 0.38813 Eigenvalues --- 0.38950 0.39183 0.39399 0.39928 0.41468 Eigenvalues --- 0.42205 0.42797 0.43118 0.43832 0.44561 Eigenvalues --- 0.45206 0.47592 0.48214 0.50770 0.53094 Eigenvalues --- 0.54219 0.54603 0.54852 0.57496 0.57722 Eigenvalues --- 0.63261 0.73945 1.17378 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 91 90 89 88 87 86 85 84 83 82 RFO step: Lambda=-1.80167769D-07. DIIS inversion failure, remove point 10. RFO-DIIS uses 9 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.24558 0.36740 -0.39146 -0.79263 0.33341 RFO-DIIS coefs: 0.10440 0.12542 -0.00443 0.01231 0.00000 Iteration 1 RMS(Cart)= 0.00389277 RMS(Int)= 0.00002086 Iteration 2 RMS(Cart)= 0.00000936 RMS(Int)= 0.00002063 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002063 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86420 0.00000 -0.00002 0.00002 0.00000 2.86421 R2 2.63038 -0.00001 0.00002 -0.00007 -0.00005 2.63034 R3 2.78112 -0.00001 -0.00003 0.00002 -0.00001 2.78111 R4 2.03386 0.00001 0.00000 0.00002 0.00002 2.03389 R5 2.04732 -0.00000 -0.00001 -0.00000 -0.00001 2.04731 R6 2.04630 0.00000 0.00002 -0.00002 -0.00000 2.04630 R7 2.05026 0.00001 -0.00001 0.00003 0.00002 2.05029 R8 1.79244 -0.00000 -0.00001 0.00001 -0.00001 1.79244 R9 2.58634 0.00001 0.00005 -0.00004 0.00000 2.58634 R10 2.43222 0.00002 -0.00012 0.00012 0.00000 2.43223 R11 2.51194 -0.00002 -0.00006 0.00001 -0.00004 2.51190 R12 2.72242 0.00000 0.00008 -0.00005 0.00005 2.72247 R13 2.58872 0.00003 0.00007 -0.00002 0.00008 2.58879 R14 2.58443 0.00001 0.00002 0.00005 0.00006 2.58449 R15 2.02356 -0.00000 -0.00000 -0.00001 -0.00001 2.02354 R16 2.64113 -0.00002 -0.00005 -0.00002 -0.00007 2.64106 R17 2.26857 0.00013 0.00001 0.00009 0.00010 2.26868 R18 2.54000 -0.00004 0.00001 -0.00009 -0.00010 2.53989 R19 1.88107 -0.00001 0.00003 -0.00003 -0.00000 1.88106 R20 2.64440 -0.00000 -0.00000 -0.00001 -0.00003 2.64437 R21 2.56854 0.00000 -0.00001 0.00000 0.00001 2.56855 R22 2.60900 -0.00000 0.00001 -0.00005 -0.00003 2.60897 R23 2.63306 0.00000 -0.00004 0.00004 0.00001 2.63306 R24 2.61573 0.00001 0.00006 -0.00004 0.00003 2.61575 R25 2.60563 0.00001 -0.00001 0.00001 -0.00000 2.60562 R26 2.02804 0.00000 0.00002 -0.00002 0.00001 2.02805 R27 2.61576 -0.00002 -0.00005 0.00003 -0.00003 2.61573 R28 2.55278 -0.00004 -0.00005 -0.00000 -0.00006 2.55273 R29 2.62491 -0.00000 -0.00000 0.00002 0.00000 2.62491 R30 2.03038 -0.00000 0.00000 -0.00001 -0.00001 2.03037 R31 2.02511 0.00002 0.00003 0.00001 0.00003 2.02514 R32 2.66596 -0.00002 0.00001 -0.00004 -0.00002 2.66594 R33 2.88730 -0.00001 -0.00004 0.00004 -0.00000 2.88730 R34 2.04976 0.00001 0.00001 -0.00001 0.00001 2.04977 R35 2.04541 0.00000 -0.00000 0.00000 0.00000 2.04541 R36 2.73923 -0.00001 0.00001 -0.00003 -0.00002 2.73920 R37 2.04801 0.00000 0.00000 0.00001 0.00001 2.04802 R38 2.04753 0.00001 -0.00000 0.00003 0.00003 2.04756 R39 1.89235 -0.00000 0.00000 -0.00001 -0.00000 1.89234 R40 1.89230 0.00000 0.00001 -0.00000 0.00001 1.89230 A1 1.88595 -0.00000 0.00002 -0.00005 -0.00002 1.88593 A2 1.95207 0.00001 0.00005 -0.00001 0.00004 1.95211 A3 1.92495 -0.00000 -0.00005 0.00007 0.00001 1.92496 A4 1.91491 -0.00000 0.00006 -0.00007 -0.00001 1.91489 A5 1.94560 0.00000 -0.00005 0.00004 -0.00001 1.94559 A6 1.84107 -0.00000 -0.00002 0.00001 -0.00001 1.84107 A7 1.91386 0.00000 0.00003 -0.00001 0.00002 1.91389 A8 1.91688 0.00001 0.00004 0.00003 0.00006 1.91695 A9 1.93158 -0.00001 -0.00002 -0.00003 -0.00006 1.93152 A10 1.90371 -0.00000 -0.00002 0.00004 0.00002 1.90373 A11 1.89211 -0.00000 0.00001 -0.00005 -0.00004 1.89206 A12 1.90530 -0.00000 -0.00003 0.00002 -0.00001 1.90530 A13 1.91317 0.00002 0.00010 0.00001 0.00010 1.91328 A14 2.10668 -0.00000 -0.00003 0.00001 -0.00000 2.10667 A15 2.03555 0.00000 -0.00002 0.00003 -0.00001 2.03555 A16 2.11853 0.00000 0.00010 -0.00008 -0.00004 2.11848 A17 2.12909 -0.00000 -0.00009 0.00006 0.00005 2.12914 A18 2.10409 -0.00000 -0.00003 0.00000 -0.00001 2.10408 A19 2.13816 -0.00001 0.00009 -0.00009 -0.00000 2.13816 A20 2.04077 0.00001 -0.00006 0.00008 0.00001 2.04078 A21 2.08499 -0.00002 -0.00011 0.00000 -0.00010 2.08490 A22 2.07410 0.00001 0.00001 0.00002 0.00003 2.07413 A23 2.11996 0.00001 0.00004 -0.00002 0.00002 2.11998 A24 2.04837 -0.00000 -0.00001 0.00002 0.00001 2.04838 A25 2.14814 0.00001 0.00001 -0.00000 0.00001 2.14815 A26 2.08666 -0.00001 0.00000 -0.00002 -0.00001 2.08665 A27 2.14932 -0.00000 0.00005 -0.00004 0.00000 2.14933 A28 2.09459 0.00000 0.00001 0.00002 -0.00001 2.09458 A29 2.03926 0.00000 -0.00006 0.00003 0.00001 2.03926 A30 2.06925 -0.00001 -0.00001 0.00000 0.00007 2.06932 A31 2.12214 0.00002 0.00006 -0.00004 0.00016 2.12229 A32 2.09073 -0.00001 -0.00007 0.00004 0.00005 2.09078 A33 2.07324 -0.00001 0.00004 -0.00011 0.00009 2.07332 A34 2.08966 -0.00001 -0.00004 -0.00000 -0.00000 2.08965 A35 2.10363 0.00001 -0.00002 0.00003 -0.00003 2.10360 A36 2.08990 0.00000 0.00005 -0.00002 0.00003 2.08993 A37 2.11061 0.00001 -0.00006 0.00007 0.00008 2.11069 A38 2.06055 0.00000 0.00016 -0.00015 -0.00004 2.06051 A39 2.11202 -0.00001 -0.00011 0.00008 -0.00004 2.11198 A40 2.07369 0.00000 0.00005 -0.00004 0.00002 2.07372 A41 2.07900 -0.00000 -0.00002 0.00003 -0.00000 2.07900 A42 2.13049 -0.00000 -0.00003 0.00002 -0.00002 2.13047 A43 2.08973 0.00001 0.00002 -0.00003 -0.00000 2.08973 A44 1.99213 0.00005 0.00012 -0.00002 0.00009 1.99221 A45 2.20133 -0.00005 -0.00014 0.00006 -0.00009 2.20124 A46 2.11462 -0.00000 -0.00001 0.00000 -0.00001 2.11462 A47 2.08798 0.00000 -0.00002 0.00000 -0.00002 2.08796 A48 2.08057 0.00000 0.00003 -0.00000 0.00003 2.08060 A49 2.08640 0.00000 -0.00002 0.00002 -0.00000 2.08640 A50 2.11001 -0.00001 -0.00006 0.00005 -0.00001 2.11000 A51 2.08675 0.00001 0.00008 -0.00006 0.00002 2.08677 A52 2.12693 -0.00006 -0.00007 -0.00004 -0.00011 2.12682 A53 1.95907 -0.00002 -0.00011 0.00002 -0.00009 1.95899 A54 1.92804 0.00000 -0.00001 -0.00002 -0.00004 1.92801 A55 1.83258 0.00002 0.00009 0.00003 0.00011 1.83270 A56 1.94710 0.00000 -0.00004 0.00002 -0.00002 1.94707 A57 1.91511 -0.00001 0.00012 -0.00009 0.00003 1.91515 A58 1.87667 0.00000 -0.00003 0.00004 0.00001 1.87668 A59 1.98910 -0.00002 0.00002 -0.00004 -0.00003 1.98907 A60 1.89451 0.00001 0.00005 -0.00002 0.00003 1.89454 A61 1.92510 -0.00000 -0.00011 0.00005 -0.00006 1.92504 A62 1.89680 0.00001 -0.00002 0.00005 0.00003 1.89684 A63 1.89320 0.00001 0.00006 0.00001 0.00007 1.89326 A64 1.86069 -0.00001 -0.00000 -0.00004 -0.00005 1.86064 A65 1.95540 -0.00000 -0.00002 0.00003 0.00001 1.95541 A66 1.95234 0.00001 -0.00001 0.00005 0.00004 1.95238 A67 1.88309 -0.00000 -0.00005 0.00006 0.00001 1.88310 D1 1.05746 -0.00000 -0.00022 0.00002 -0.00020 1.05726 D2 -3.13400 0.00000 -0.00021 0.00009 -0.00012 -3.13412 D3 -1.02910 0.00000 -0.00023 0.00011 -0.00013 -1.02923 D4 -3.11627 -0.00000 -0.00011 -0.00010 -0.00021 -3.11648 D5 -1.02454 0.00000 -0.00010 -0.00003 -0.00013 -1.02467 D6 1.08036 0.00000 -0.00012 -0.00001 -0.00013 1.08022 D7 -1.07320 -0.00001 -0.00014 -0.00004 -0.00018 -1.07339 D8 1.01853 0.00000 -0.00013 0.00002 -0.00011 1.01842 D9 3.12342 -0.00000 -0.00015 0.00004 -0.00011 3.12331 D10 -2.88350 -0.00000 -0.00062 -0.00001 -0.00063 -2.88414 D11 1.26723 -0.00001 -0.00072 0.00007 -0.00066 1.26657 D12 -0.76560 -0.00000 -0.00070 0.00007 -0.00064 -0.76623 D13 -1.39063 0.00000 0.00020 0.00007 0.00028 -1.39036 D14 1.65479 -0.00000 -0.00032 0.00006 -0.00026 1.65453 D15 0.70193 0.00000 0.00030 -0.00003 0.00026 0.70219 D16 -2.53584 -0.00000 -0.00023 -0.00005 -0.00027 -2.53611 D17 2.79958 0.00000 0.00026 -0.00001 0.00024 2.79983 D18 -0.43818 -0.00000 -0.00027 -0.00002 -0.00029 -0.43847 D19 0.05982 -0.00001 -0.00023 -0.00007 -0.00030 0.05952 D20 -3.08566 0.00001 0.00005 -0.00007 -0.00002 -3.08568 D21 -0.01074 0.00001 0.00020 0.00005 0.00025 -0.01049 D22 3.13601 -0.00000 -0.00014 0.00010 -0.00005 3.13597 D23 0.00551 0.00000 -0.00029 -0.00007 -0.00036 0.00515 D24 -3.11623 -0.00000 -0.00014 0.00001 -0.00012 -3.11635 D25 -3.14135 0.00001 -0.00075 -0.00001 -0.00076 3.14107 D26 0.02009 0.00000 -0.00060 0.00007 -0.00053 0.01956 D27 -0.02367 -0.00001 0.00006 0.00003 0.00009 -0.02358 D28 3.11291 0.00001 0.00040 -0.00002 0.00038 3.11329 D29 3.12323 -0.00001 0.00053 -0.00003 0.00050 3.12373 D30 -0.02337 -0.00000 0.00087 -0.00008 0.00078 -0.02259 D31 -3.06736 -0.00000 -0.00466 0.00004 -0.00462 -3.07198 D32 0.06868 0.00000 -0.00515 0.00010 -0.00505 0.06363 D33 3.08807 -0.00001 -0.00027 0.00003 -0.00024 3.08783 D34 0.04525 -0.00000 0.00027 0.00004 0.00031 0.04556 D35 -0.07230 -0.00000 -0.00042 -0.00005 -0.00046 -0.07276 D36 -3.11512 0.00000 0.00012 -0.00004 0.00008 -3.11503 D37 -3.12135 0.00001 0.00054 0.00004 0.00058 -3.12077 D38 0.02399 -0.00000 0.00027 0.00004 0.00031 0.02430 D39 -0.07794 0.00000 -0.00000 0.00003 0.00003 -0.07791 D40 3.06741 -0.00001 -0.00027 0.00003 -0.00024 3.06716 D41 0.01348 -0.00000 -0.00252 -0.00016 -0.00268 0.01080 D42 3.10523 0.00001 0.00418 -0.00001 0.00417 3.10940 D43 -3.12327 -0.00001 -0.00284 -0.00011 -0.00296 -3.12622 D44 -0.03152 -0.00000 0.00385 0.00004 0.00389 -0.02763 D45 0.04077 -0.00000 -0.00431 -0.00003 -0.00433 0.03644 D46 -3.09933 -0.00000 -0.00407 -0.00008 -0.00415 -3.10348 D47 3.13192 0.00001 0.00248 0.00012 0.00260 3.13451 D48 -0.00819 0.00001 0.00271 0.00008 0.00279 -0.00540 D49 -0.05932 -0.00000 0.00474 -0.00008 0.00465 -0.05467 D50 3.08584 -0.00000 0.00428 0.00002 0.00429 3.09013 D51 0.00637 0.00000 -0.00018 0.00005 -0.00013 0.00625 D52 -3.13889 0.00000 0.00029 -0.00005 0.00024 -3.13865 D53 -3.13670 0.00000 -0.00041 0.00010 -0.00031 -3.13701 D54 0.00123 -0.00000 0.00006 -0.00001 0.00005 0.00128 D55 -3.14143 0.00000 -0.00034 0.00003 -0.00031 3.14144 D56 0.00366 0.00001 0.00004 -0.00002 0.00002 0.00368 D57 0.00165 0.00000 -0.00011 -0.00002 -0.00012 0.00153 D58 -3.13644 0.00001 0.00027 -0.00006 0.00021 -3.13624 D59 3.13553 -0.00001 0.00049 -0.00009 0.00040 3.13592 D60 -0.00273 -0.00000 0.00044 -0.00011 0.00033 -0.00240 D61 -0.00250 -0.00000 0.00003 0.00001 0.00004 -0.00246 D62 -3.14076 -0.00000 -0.00001 -0.00001 -0.00002 -3.14078 D63 0.00092 0.00000 -0.00008 0.00001 -0.00007 0.00086 D64 -3.13721 -0.00000 -0.00006 -0.00009 -0.00016 -3.13737 D65 3.13907 0.00000 -0.00004 0.00003 -0.00000 3.13907 D66 0.00094 -0.00000 -0.00002 -0.00007 -0.00009 0.00085 D67 -0.00319 0.00000 0.00006 0.00004 0.00010 -0.00309 D68 3.13177 0.00001 0.00027 0.00004 0.00031 3.13208 D69 3.13445 -0.00001 -0.00036 0.00009 -0.00027 3.13418 D70 -0.01377 -0.00000 -0.00016 0.00009 -0.00006 -0.01384 D71 3.07625 0.00001 0.00167 0.00002 0.00169 3.07794 D72 -0.06158 0.00001 0.00207 -0.00003 0.00204 -0.05954 D73 0.00192 -0.00000 0.00003 -0.00004 -0.00000 0.00191 D74 -3.13314 -0.00001 -0.00017 -0.00004 -0.00021 -3.13335 D75 3.14006 0.00000 0.00002 0.00007 0.00009 3.14015 D76 0.00501 -0.00000 -0.00019 0.00007 -0.00012 0.00489 D77 1.49096 0.00000 -0.00089 0.00002 -0.00087 1.49009 D78 -0.69424 0.00002 -0.00074 -0.00001 -0.00075 -0.69498 D79 -2.71259 -0.00000 -0.00074 -0.00006 -0.00080 -2.71339 D80 3.08050 0.00001 0.00022 -0.00015 0.00007 3.08057 D81 0.96423 0.00001 0.00020 -0.00018 0.00002 0.96425 D82 -1.06840 0.00001 0.00024 -0.00014 0.00009 -1.06830 D83 -1.02797 -0.00001 0.00009 -0.00015 -0.00006 -1.02804 D84 3.13893 -0.00001 0.00007 -0.00018 -0.00011 3.13882 D85 1.10631 -0.00000 0.00010 -0.00014 -0.00004 1.10627 D86 1.04994 -0.00000 0.00010 -0.00014 -0.00004 1.04990 D87 -1.06634 -0.00000 0.00008 -0.00017 -0.00009 -1.06643 D88 -3.09896 -0.00000 0.00011 -0.00013 -0.00002 -3.09898 D89 1.05710 0.00000 -0.00003 0.00030 0.00027 1.05736 D90 -1.06000 -0.00000 0.00005 0.00016 0.00021 -1.05979 D91 -3.11109 0.00000 0.00003 0.00029 0.00031 -3.11078 D92 1.05501 0.00000 0.00011 0.00014 0.00026 1.05526 D93 -1.09462 0.00001 0.00004 0.00027 0.00031 -1.09431 D94 3.07147 0.00000 0.00013 0.00013 0.00025 3.07173 Item Value Threshold Converged? Maximum Force 0.000129 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.016802 0.001800 NO RMS Displacement 0.003894 0.001200 NO Predicted change in Energy=-7.152686D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 6.972157 -5.640644 2.724066 2 6 0 6.962866 -5.688273 4.238962 3 8 0 6.582996 -6.890425 2.250751 4 7 0 5.703691 -2.399354 1.440967 5 6 0 3.873673 -3.925800 1.725367 6 6 0 4.721425 -4.864194 2.134773 7 7 0 6.062995 -4.607283 2.203020 8 6 0 6.580379 -3.344897 1.899798 9 1 0 7.950176 -5.370422 2.365109 10 1 0 7.661029 -6.441337 4.584206 11 1 0 7.254914 -4.725172 4.638615 12 1 0 5.974737 -5.942277 4.608056 13 1 0 6.795539 -6.962343 1.329156 14 6 0 4.444690 -2.654390 1.360697 15 8 0 7.753530 -3.135248 2.044851 16 7 0 3.595282 -1.713309 0.914204 17 1 0 4.401880 -5.849365 2.406750 18 8 0 2.526887 -4.164942 1.649959 19 1 0 3.964122 -0.829582 0.642481 20 6 0 2.225926 -1.966962 0.777522 21 6 0 1.717103 -3.196066 1.146959 22 6 0 0.367606 -3.476585 1.019800 23 6 0 1.372341 -0.989724 0.269739 24 6 0 -0.469214 -2.502553 0.517620 25 1 0 0.004584 -4.441797 1.317011 26 6 0 0.020549 -1.258352 0.141402 27 8 0 1.989590 0.165450 -0.060955 28 1 0 -1.519612 -2.704870 0.416991 29 1 0 -0.654018 -0.517478 -0.238747 30 6 0 1.293778 1.236468 -0.660117 31 6 0 0.617946 2.136984 0.372732 32 1 0 0.583453 0.865594 -1.391174 33 1 0 2.049361 1.797193 -1.195126 34 7 0 -0.041207 3.295228 -0.197447 35 1 0 1.367965 2.476385 1.077589 36 1 0 -0.110703 1.573449 0.943277 37 1 0 -0.766605 3.037373 -0.837822 38 1 0 0.602189 3.888522 -0.684043 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515674 0.000000 3 O 1.391914 2.354241 0.000000 4 N 3.709625 4.497921 4.647435 0.000000 5 C 3.679496 4.355180 4.050365 2.399977 0.000000 6 C 2.452741 3.182889 2.753999 2.742564 1.329240 7 N 1.471699 2.474544 2.342096 2.363213 2.342158 8 C 2.470499 3.333076 3.562856 1.368634 2.773830 9 H 1.076286 2.141760 2.047601 3.837704 4.371965 10 H 2.139106 1.083388 2.609376 5.481674 5.370750 11 H 2.140920 1.082857 3.292672 4.247431 4.534181 12 H 2.152962 1.084965 2.612632 4.759855 4.097626 13 H 1.929729 3.180916 0.948517 4.693134 4.232597 14 C 4.143016 4.881606 4.827892 1.287079 1.440669 15 O 2.710883 3.457920 3.938769 2.260101 3.972446 16 N 5.486606 6.180209 6.124975 2.278931 2.372889 17 H 2.598187 3.153031 2.421860 3.811828 2.107935 18 O 4.805396 5.357368 4.923538 3.640476 1.369930 19 H 6.043806 6.747890 6.795502 2.475452 3.281370 20 C 6.309650 6.947542 6.737578 3.566787 2.729566 21 C 6.006565 6.579485 6.208346 4.076037 2.349014 22 C 7.155960 7.664987 7.197264 5.460001 3.604459 23 C 7.681974 8.311744 8.117488 4.703130 4.122628 24 C 8.371978 8.901293 8.484741 6.242434 4.727045 25 H 7.208613 7.649130 7.081183 6.055309 3.924647 26 C 8.613913 9.198368 8.901422 5.940443 4.946796 27 O 8.142054 8.802775 8.730907 4.756946 4.845518 28 H 9.276395 9.770394 9.302354 7.301916 5.682433 29 H 9.653168 10.237380 9.959238 6.839837 5.997866 30 C 9.538939 10.202528 10.123999 6.089424 6.244630 31 C 10.314857 10.790755 10.981934 6.898137 7.013325 32 H 10.004093 10.740043 10.460113 6.700578 6.595137 33 H 9.742454 10.473970 10.387619 6.157444 6.679075 34 N 11.729123 12.224650 12.394405 8.253273 8.436039 35 H 10.000201 10.390325 10.784711 6.534783 6.905517 36 H 10.265537 10.659715 10.869786 7.059606 6.835836 37 H 12.160734 12.714376 12.732521 8.753034 8.751451 38 H 11.958123 12.506367 12.671573 8.371282 8.807468 6 7 8 9 10 6 C 0.000000 7 N 1.367652 0.000000 8 C 2.412300 1.397587 0.000000 9 H 3.276302 2.042083 2.489098 0.000000 10 H 4.138644 3.404044 4.238135 2.480898 0.000000 11 H 3.564704 2.714165 3.140266 2.463446 1.764402 12 H 2.974925 2.752126 3.801032 3.043056 1.758753 13 H 3.058300 2.616594 3.668493 2.222746 3.408206 14 C 2.357756 2.672492 2.308376 4.546878 5.922568 15 O 3.491562 2.247179 1.200531 2.266547 4.169784 16 N 3.561750 4.015687 3.541790 5.868960 7.235569 17 H 1.070814 2.084125 3.357859 3.580715 3.964063 18 O 2.353719 3.606328 4.143150 5.601489 6.336497 19 H 4.367898 4.594733 3.840892 6.282936 7.790771 20 C 4.057536 4.870979 4.703134 6.846240 8.003201 21 C 3.575525 4.689732 4.923452 6.712892 7.594519 22 C 4.703654 5.925871 6.276168 7.930437 8.642266 23 C 5.450343 6.231095 5.943702 8.176124 9.374557 24 C 5.927501 7.066839 7.233030 9.084273 9.907169 25 H 4.805802 6.125091 6.692078 8.068041 8.561184 26 C 6.250909 7.209491 7.104717 9.205051 10.245915 27 O 6.130373 6.670622 6.102658 8.488831 9.868758 28 H 6.823781 8.019040 8.259431 10.028819 10.752257 29 H 7.309099 8.234501 8.056313 10.215835 11.291280 30 C 7.535134 8.067987 7.449176 9.854471 11.269139 31 C 8.304205 8.859100 8.242181 10.681399 11.871357 32 H 7.898455 8.537915 8.032549 10.356937 11.797817 33 H 7.912157 8.286976 7.519958 9.943319 11.522364 34 N 9.731294 10.270015 9.609115 12.063266 13.303734 35 H 8.139253 8.572529 7.857010 10.322576 11.464065 36 H 8.137098 8.826265 8.359165 10.733904 11.742784 37 H 10.069238 10.692564 10.109704 12.527252 13.793815 38 H 10.075905 10.504011 9.733311 12.207304 13.575259 11 12 13 14 15 11 H 0.000000 12 H 1.766673 0.000000 13 H 4.021005 3.530642 0.000000 14 C 4.788553 4.867914 4.907743 0.000000 15 O 3.082869 4.196848 4.009566 3.412875 0.000000 16 N 6.027890 6.098402 6.161670 1.344055 4.537764 17 H 3.792734 2.707075 2.851233 3.362131 4.327928 18 O 5.621402 4.878209 5.113683 2.458335 5.341723 19 H 6.478735 6.775544 6.789639 2.019085 4.652133 20 C 6.914223 6.673058 6.792606 2.394904 5.790114 21 C 6.722885 6.135822 6.325232 2.789055 6.103144 22 C 7.879708 7.098952 7.318779 4.173107 7.464523 23 C 8.224677 8.033108 8.136684 3.660687 6.962318 24 C 9.032430 8.371850 8.562999 4.988014 8.387267 25 H 7.980014 6.980339 7.243643 4.786572 7.891957 26 C 9.196727 8.794458 8.935701 4.796731 8.181983 27 O 8.586488 8.659410 8.708329 4.000014 6.967929 28 H 9.944648 9.176660 9.386152 6.038710 9.424771 29 H 10.200223 9.841765 9.974493 5.755123 9.096945 30 C 9.957552 10.059791 10.072094 5.399140 8.255734 31 C 10.456399 10.578640 11.039708 6.211063 9.028232 32 H 10.588834 10.554800 10.356969 5.905271 8.900730 33 H 10.181923 10.439583 10.277532 5.664488 8.207555 34 N 11.872139 12.025637 12.421328 7.612427 10.350693 35 H 9.959894 10.225479 10.890887 5.989260 8.555785 36 H 10.372099 10.341630 10.986574 6.229002 9.232088 37 H 12.433552 12.479478 12.723055 8.024166 10.908884 38 H 12.115492 12.390124 12.655110 7.858465 10.388546 16 17 18 19 20 16 N 0.000000 17 H 4.470487 0.000000 18 O 2.773681 2.631656 0.000000 19 H 0.995415 5.338773 3.768990 0.000000 20 C 1.399341 4.739432 2.383871 2.081632 0.000000 21 C 2.404225 3.979335 1.359221 3.302096 1.380609 22 C 3.679427 4.881504 2.352324 4.481509 2.406453 23 C 2.424949 6.112368 3.649657 2.623340 1.393358 24 C 4.159364 6.204638 3.608649 4.740136 2.760106 25 H 4.527693 4.743943 2.559202 5.401947 3.369009 26 C 3.685502 6.738343 4.123802 3.998336 2.402179 27 O 2.656863 6.934459 4.687026 2.320278 2.303493 28 H 5.233789 6.993644 4.475061 5.799904 3.834520 29 H 4.562440 7.809596 5.195129 4.711814 3.380516 30 C 4.059137 8.323161 6.002686 3.618848 3.632859 31 C 4.897191 9.068471 6.707431 4.479975 4.426265 32 H 4.586570 8.607862 6.191262 4.293984 3.927382 33 H 4.377530 8.773694 6.623413 3.734040 4.253396 34 N 6.288503 10.495068 8.103219 5.810525 5.812151 35 H 4.747755 8.960437 6.765939 4.225964 4.535358 36 H 4.953579 8.809275 6.354951 4.740173 4.245211 37 H 6.683160 10.780288 8.301173 6.286845 6.050450 38 H 6.549314 10.900326 8.602924 5.943296 6.249750 21 22 23 24 25 21 C 0.000000 22 C 1.384197 0.000000 23 C 2.399234 2.785061 0.000000 24 C 2.378447 1.378837 2.396126 0.000000 25 H 2.124496 1.073198 3.858024 2.150390 0.000000 26 C 2.764810 2.410931 1.384187 1.389044 3.393617 27 O 3.582331 4.130772 1.350844 3.674058 5.202477 28 H 3.354168 2.126150 3.365532 1.074427 2.479944 29 H 3.836304 3.374014 2.141893 2.132315 4.272519 30 C 4.805422 5.088495 2.413862 4.298311 6.149288 31 C 5.499908 5.656282 3.218077 4.767411 6.674446 32 H 4.921825 4.971308 2.612121 4.011984 5.986465 33 H 5.525250 5.962125 3.220418 5.269206 7.029719 34 N 6.858278 6.892480 4.536209 5.857370 7.883986 35 H 5.683609 6.036714 3.559010 5.336536 7.055308 36 H 5.111812 5.073212 3.036927 4.113818 6.027947 37 H 6.997422 6.867957 4.692471 5.711080 7.821510 38 H 7.401823 7.563261 5.029922 6.590731 8.588106 26 27 28 29 30 26 C 0.000000 27 O 2.438295 0.000000 28 H 2.130836 4.558691 0.000000 29 H 1.071657 2.736177 2.442116 0.000000 30 C 2.913361 1.410754 4.960793 2.654767 0.000000 31 C 3.455243 2.440581 5.292888 3.006321 1.527893 32 H 2.678955 2.058374 4.521124 2.184562 1.084690 33 H 3.903683 1.988090 5.966998 3.685190 1.082383 34 N 4.566588 3.733400 6.210024 3.861862 2.496947 35 H 4.079245 2.650117 5.968241 3.845045 2.136006 36 H 2.946070 2.720693 4.534977 2.462590 2.158007 37 H 4.475683 4.055622 5.925785 3.606734 2.742265 38 H 5.244995 4.021739 7.013354 4.603171 2.740850 31 32 33 34 35 31 C 0.000000 32 H 2.174623 0.000000 33 H 2.150020 1.747912 0.000000 34 N 1.449523 2.778184 2.758613 0.000000 35 H 1.083764 3.050393 2.467962 2.069296 0.000000 36 H 1.083523 2.536251 3.047738 2.066545 1.737755 37 H 2.047712 2.616386 3.097641 1.001385 2.922310 38 H 2.045705 3.104589 2.594064 1.001364 2.384091 36 37 38 36 H 0.000000 37 H 2.396997 0.000000 38 H 2.918210 1.619167 0.000000 Stoichiometry C14H16N4O4 Framework group C1[X(C14H16N4O4)] Deg. of freedom 108 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.960709 -0.253908 0.012997 2 6 0 5.436039 -0.163859 -1.423394 3 8 0 5.396174 0.885340 0.683748 4 7 0 1.540961 -1.672664 0.244889 5 6 0 1.409788 0.709966 -0.011543 6 6 0 2.737085 0.780484 -0.025308 7 7 0 3.494791 -0.351208 0.099704 8 6 0 2.907363 -1.616055 0.191016 9 1 0 5.336042 -1.150688 0.474844 10 1 0 6.518256 -0.119395 -1.447046 11 1 0 5.105500 -1.035055 -1.975063 12 1 0 5.045955 0.729043 -1.900583 13 1 0 5.315166 0.754434 1.619689 14 6 0 0.834441 -0.601365 0.146306 15 8 0 3.605373 -2.592310 0.222358 16 7 0 -0.506792 -0.673817 0.194529 17 1 0 3.263143 1.708887 -0.114598 18 8 0 0.634476 1.832641 -0.134839 19 1 0 -0.931155 -1.565953 0.316433 20 6 0 -1.305850 0.473073 0.128890 21 6 0 -0.715329 1.710631 -0.031786 22 6 0 -1.480030 2.862603 -0.096543 23 6 0 -2.692409 0.376157 0.226393 24 6 0 -2.851399 2.756211 -0.000514 25 1 0 -0.989392 3.808710 -0.222677 26 6 0 -3.467008 1.521365 0.159557 27 8 0 -3.148188 -0.885221 0.387553 28 1 0 -3.457877 3.641544 -0.053082 29 1 0 -4.535386 1.467548 0.223765 30 6 0 -4.517863 -1.163179 0.579796 31 6 0 -5.275010 -1.281674 -0.741999 32 1 0 -4.967466 -0.421863 1.231608 33 1 0 -4.540922 -2.111847 1.100421 34 7 0 -6.669837 -1.646029 -0.590933 35 1 0 -4.785103 -2.029947 -1.354065 36 1 0 -5.221244 -0.349001 -1.290863 37 1 0 -7.178709 -0.970433 -0.054842 38 1 0 -6.776523 -2.536260 -0.145022 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6803428 0.1273595 0.1107195 Standard basis: 6-31G(d) (6D, 7F) There are 362 symmetry adapted cartesian basis functions of A symmetry. There are 362 symmetry adapted basis functions of A symmetry. 362 basis functions, 680 primitive gaussians, 362 cartesian basis functions 80 alpha electrons 80 beta electrons nuclear repulsion energy 1790.0608593987 Hartrees. NAtoms= 38 NActive= 38 NUniq= 38 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 362 RedAO= T EigKep= 2.98D-04 NBF= 362 NBsUse= 362 1.00D-06 EigRej= -1.00D+00 NBFU= 362 Initial guess from the checkpoint file: "gau.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 0.000138 -0.000006 -0.000029 Ang= 0.02 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -1056.70603731 A.U. after 9 cycles NFock= 9 Conv=0.74D-08 -V/T= 2.0014 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000004216 -0.000003724 -0.000000482 2 6 0.000002572 0.000004094 0.000003713 3 8 -0.000001314 -0.000004386 0.000001781 4 7 0.000025105 0.000002223 0.000009590 5 6 0.000008300 -0.000000168 -0.000006160 6 6 0.000003457 -0.000003159 -0.000000645 7 7 0.000008960 0.000003531 -0.000003168 8 6 -0.000039468 -0.000004287 -0.000002738 9 1 -0.000000370 0.000005093 -0.000000079 10 1 0.000000178 -0.000000721 -0.000001401 11 1 -0.000000027 -0.000000761 0.000000246 12 1 -0.000001136 -0.000000030 -0.000000798 13 1 0.000000811 -0.000000235 -0.000000837 14 6 -0.000040147 0.000010526 -0.000012491 15 8 0.000035296 0.000001272 0.000002920 16 7 0.000010757 -0.000009463 0.000008600 17 1 -0.000003486 0.000001168 -0.000000949 18 8 -0.000012716 0.000007956 0.000004589 19 1 -0.000002062 -0.000004926 0.000000264 20 6 -0.000002844 0.000009838 0.000000373 21 6 0.000007646 -0.000011580 0.000004202 22 6 0.000005854 -0.000004608 0.000001336 23 6 0.000005689 -0.000002787 -0.000014516 24 6 -0.000003002 0.000004585 0.000002198 25 1 0.000000969 0.000000827 -0.000001771 26 6 0.000000519 -0.000001814 0.000000075 27 8 -0.000008860 0.000004718 0.000000483 28 1 0.000000286 0.000000518 -0.000000761 29 1 -0.000001715 0.000000142 0.000003048 30 6 0.000007782 -0.000006306 -0.000001661 31 6 -0.000005141 0.000006810 -0.000001097 32 1 -0.000000970 0.000001002 0.000003099 33 1 -0.000000051 0.000001513 0.000001036 34 7 0.000007822 -0.000005035 -0.000002756 35 1 -0.000000213 -0.000000683 0.000002016 36 1 -0.000001749 -0.000000301 -0.000000917 37 1 -0.000001205 -0.000000276 0.000004445 38 1 -0.000001311 -0.000000566 -0.000000788 ------------------------------------------------------------------- Cartesian Forces: Max 0.000040147 RMS 0.000008095 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000035066 RMS 0.000003948 Search for a local minimum. Step number 92 out of a maximum of 211 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 82 83 84 85 86 87 88 89 90 91 92 DE= -8.59D-08 DEPred=-7.15D-08 R= 1.20D+00 Trust test= 1.20D+00 RLast= 1.42D-02 DXMaxT set to 1.30D+00 ITU= 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 -1 0 1 1 -1 ITU= 1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -1 0 ITU= 1 1 1 1 0 1 1 1 1 0 1 0 Eigenvalues --- 0.00041 0.00133 0.00258 0.00292 0.00320 Eigenvalues --- 0.00557 0.00729 0.00846 0.01148 0.01348 Eigenvalues --- 0.01548 0.01552 0.01814 0.01838 0.01965 Eigenvalues --- 0.02095 0.02191 0.02298 0.02319 0.02379 Eigenvalues --- 0.02403 0.02663 0.02751 0.03408 0.03601 Eigenvalues --- 0.03826 0.04180 0.05372 0.05520 0.05576 Eigenvalues --- 0.05690 0.05809 0.06314 0.06965 0.08220 Eigenvalues --- 0.08776 0.09664 0.12128 0.12601 0.14206 Eigenvalues --- 0.14968 0.15595 0.15710 0.15975 0.16007 Eigenvalues --- 0.16019 0.16075 0.16161 0.16185 0.16588 Eigenvalues --- 0.17548 0.19067 0.20911 0.21250 0.22054 Eigenvalues --- 0.22197 0.23181 0.23584 0.24246 0.24357 Eigenvalues --- 0.24806 0.25103 0.25425 0.25941 0.26117 Eigenvalues --- 0.27516 0.28740 0.29429 0.30247 0.31758 Eigenvalues --- 0.32948 0.33547 0.33663 0.33742 0.33865 Eigenvalues --- 0.33877 0.34049 0.34428 0.35455 0.36124 Eigenvalues --- 0.36330 0.37422 0.38116 0.38710 0.38866 Eigenvalues --- 0.38942 0.39207 0.39386 0.39820 0.41456 Eigenvalues --- 0.42174 0.42797 0.43119 0.43852 0.44488 Eigenvalues --- 0.45215 0.47450 0.48163 0.50378 0.52767 Eigenvalues --- 0.53462 0.54503 0.54718 0.57261 0.57649 Eigenvalues --- 0.63347 0.74307 1.12549 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 92 91 90 89 88 87 86 85 84 83 RFO step: Lambda=-5.19051176D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. RFO-DIIS uses 8 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.00764 0.02854 -0.17823 0.06712 0.10488 RFO-DIIS coefs: -0.05305 0.00547 0.01763 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00185136 RMS(Int)= 0.00000734 Iteration 2 RMS(Cart)= 0.00000226 RMS(Int)= 0.00000731 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000731 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86421 0.00000 0.00000 0.00000 0.00000 2.86421 R2 2.63034 0.00000 -0.00001 0.00001 0.00000 2.63034 R3 2.78111 -0.00000 0.00002 -0.00000 0.00002 2.78112 R4 2.03389 0.00000 0.00000 0.00000 0.00001 2.03389 R5 2.04731 0.00000 -0.00000 0.00000 0.00000 2.04731 R6 2.04630 -0.00000 -0.00000 -0.00000 -0.00001 2.04630 R7 2.05029 0.00000 0.00000 0.00000 0.00000 2.05029 R8 1.79244 0.00000 -0.00000 0.00000 0.00000 1.79244 R9 2.58634 -0.00000 0.00000 -0.00001 -0.00001 2.58634 R10 2.43223 0.00003 -0.00000 0.00003 0.00003 2.43226 R11 2.51190 0.00000 0.00001 -0.00001 0.00000 2.51190 R12 2.72247 -0.00000 0.00000 -0.00002 -0.00002 2.72245 R13 2.58879 0.00000 0.00004 -0.00004 0.00000 2.58880 R14 2.58449 0.00000 -0.00003 0.00002 -0.00001 2.58448 R15 2.02354 -0.00000 -0.00000 -0.00000 -0.00000 2.02354 R16 2.64106 -0.00000 -0.00001 -0.00000 -0.00002 2.64104 R17 2.26868 0.00004 0.00003 0.00001 0.00004 2.26871 R18 2.53989 -0.00001 0.00006 -0.00007 -0.00001 2.53988 R19 1.88106 -0.00001 0.00001 -0.00002 -0.00000 1.88106 R20 2.64437 0.00000 0.00004 -0.00002 0.00001 2.64438 R21 2.56855 -0.00001 0.00004 -0.00005 -0.00001 2.56855 R22 2.60897 0.00000 0.00003 -0.00002 0.00001 2.60899 R23 2.63306 0.00000 -0.00002 0.00000 -0.00001 2.63305 R24 2.61575 -0.00000 -0.00000 -0.00002 -0.00002 2.61574 R25 2.60562 0.00000 0.00001 0.00000 0.00002 2.60564 R26 2.02805 -0.00000 0.00000 -0.00000 -0.00000 2.02805 R27 2.61573 0.00000 -0.00001 0.00002 0.00001 2.61574 R28 2.55273 -0.00000 -0.00001 -0.00000 -0.00001 2.55272 R29 2.62491 -0.00000 -0.00002 0.00001 -0.00001 2.62490 R30 2.03037 -0.00000 0.00000 -0.00000 -0.00000 2.03037 R31 2.02514 0.00000 0.00001 -0.00000 0.00000 2.02514 R32 2.66594 -0.00001 -0.00001 -0.00001 -0.00002 2.66592 R33 2.88730 0.00000 -0.00000 0.00001 0.00001 2.88731 R34 2.04977 -0.00000 0.00000 -0.00000 -0.00000 2.04976 R35 2.04541 0.00000 0.00000 -0.00000 -0.00000 2.04541 R36 2.73920 -0.00001 -0.00001 -0.00001 -0.00002 2.73918 R37 2.04802 0.00000 0.00000 0.00000 0.00000 2.04802 R38 2.04756 0.00000 0.00000 0.00000 0.00000 2.04756 R39 1.89234 -0.00000 -0.00000 -0.00000 -0.00001 1.89234 R40 1.89230 -0.00000 -0.00000 -0.00000 -0.00000 1.89230 A1 1.88593 -0.00000 0.00001 0.00001 0.00001 1.88594 A2 1.95211 -0.00000 0.00002 -0.00002 -0.00000 1.95211 A3 1.92496 -0.00000 -0.00001 -0.00001 -0.00001 1.92494 A4 1.91489 0.00000 -0.00001 0.00002 0.00001 1.91491 A5 1.94559 0.00000 0.00000 0.00001 0.00002 1.94561 A6 1.84107 -0.00000 -0.00001 -0.00002 -0.00002 1.84104 A7 1.91389 -0.00000 -0.00002 0.00000 -0.00001 1.91387 A8 1.91695 0.00000 0.00001 -0.00000 0.00001 1.91696 A9 1.93152 -0.00000 -0.00002 -0.00000 -0.00002 1.93150 A10 1.90373 0.00000 0.00001 0.00000 0.00001 1.90373 A11 1.89206 0.00000 0.00001 -0.00000 0.00001 1.89207 A12 1.90530 0.00000 0.00001 0.00000 0.00001 1.90531 A13 1.91328 -0.00000 0.00002 -0.00002 0.00000 1.91328 A14 2.10667 -0.00000 -0.00004 0.00001 -0.00002 2.10665 A15 2.03555 0.00000 0.00002 0.00001 0.00002 2.03557 A16 2.11848 -0.00000 0.00009 -0.00005 0.00003 2.11851 A17 2.12914 -0.00000 -0.00011 0.00003 -0.00005 2.12909 A18 2.10408 0.00000 -0.00003 0.00001 -0.00001 2.10407 A19 2.13816 -0.00000 0.00001 -0.00002 -0.00001 2.13815 A20 2.04078 0.00000 0.00002 0.00001 0.00003 2.04081 A21 2.08490 0.00000 0.00002 0.00000 0.00002 2.08492 A22 2.07413 -0.00000 -0.00005 0.00001 -0.00004 2.07409 A23 2.11998 0.00000 0.00000 -0.00002 -0.00001 2.11996 A24 2.04838 0.00000 0.00002 0.00000 0.00002 2.04840 A25 2.14815 0.00000 0.00001 0.00001 0.00001 2.14816 A26 2.08665 -0.00001 -0.00003 -0.00001 -0.00003 2.08662 A27 2.14933 -0.00001 0.00000 -0.00002 -0.00002 2.14931 A28 2.09458 0.00001 0.00003 0.00001 0.00003 2.09461 A29 2.03926 0.00000 -0.00003 0.00001 -0.00001 2.03926 A30 2.06932 -0.00000 -0.00007 -0.00000 -0.00004 2.06928 A31 2.12229 0.00000 -0.00007 -0.00003 -0.00005 2.12224 A32 2.09078 -0.00000 -0.00011 0.00003 -0.00004 2.09073 A33 2.07332 -0.00000 -0.00008 -0.00006 -0.00009 2.07324 A34 2.08965 -0.00000 -0.00004 -0.00001 -0.00003 2.08962 A35 2.10360 0.00000 0.00002 0.00002 0.00003 2.10362 A36 2.08993 0.00000 0.00002 -0.00001 0.00001 2.08994 A37 2.11069 0.00000 -0.00010 0.00004 -0.00003 2.11066 A38 2.06051 -0.00000 0.00012 -0.00007 0.00003 2.06054 A39 2.11198 -0.00000 -0.00002 0.00003 0.00000 2.11198 A40 2.07372 -0.00000 -0.00000 -0.00001 -0.00001 2.07371 A41 2.07900 -0.00000 0.00001 -0.00000 0.00001 2.07901 A42 2.13047 0.00000 -0.00001 0.00001 0.00000 2.13047 A43 2.08973 -0.00000 -0.00002 0.00000 -0.00001 2.08971 A44 1.99221 0.00000 0.00004 -0.00003 0.00001 1.99222 A45 2.20124 0.00000 -0.00002 0.00003 0.00001 2.20125 A46 2.11462 0.00000 -0.00000 0.00000 0.00000 2.11462 A47 2.08796 0.00000 0.00001 -0.00000 0.00000 2.08797 A48 2.08060 -0.00000 -0.00000 0.00000 -0.00000 2.08059 A49 2.08640 0.00000 0.00002 -0.00001 0.00001 2.08641 A50 2.11000 0.00000 -0.00002 0.00002 0.00000 2.11000 A51 2.08677 -0.00000 -0.00000 -0.00001 -0.00001 2.08676 A52 2.12682 0.00001 -0.00001 0.00002 0.00002 2.12684 A53 1.95899 0.00000 -0.00001 0.00002 0.00001 1.95899 A54 1.92801 0.00000 0.00000 0.00001 0.00001 1.92801 A55 1.83270 0.00000 0.00002 -0.00002 0.00000 1.83270 A56 1.94707 -0.00000 -0.00003 0.00001 -0.00002 1.94706 A57 1.91515 -0.00000 0.00002 -0.00003 -0.00001 1.91513 A58 1.87668 0.00000 -0.00000 0.00002 0.00001 1.87669 A59 1.98907 -0.00000 0.00001 -0.00002 -0.00002 1.98906 A60 1.89454 0.00000 0.00001 -0.00001 0.00000 1.89454 A61 1.92504 0.00000 -0.00002 0.00003 0.00001 1.92504 A62 1.89684 0.00000 0.00001 0.00001 0.00001 1.89685 A63 1.89326 0.00000 -0.00000 0.00000 -0.00000 1.89326 A64 1.86064 -0.00000 0.00000 -0.00000 -0.00000 1.86064 A65 1.95541 -0.00000 -0.00000 0.00000 0.00000 1.95541 A66 1.95238 0.00000 0.00000 0.00002 0.00002 1.95241 A67 1.88310 0.00000 0.00000 0.00002 0.00002 1.88312 D1 1.05726 -0.00000 0.00001 -0.00005 -0.00004 1.05722 D2 -3.13412 -0.00000 0.00002 -0.00005 -0.00003 -3.13415 D3 -1.02923 -0.00000 0.00002 -0.00004 -0.00002 -1.02925 D4 -3.11648 0.00000 0.00001 -0.00003 -0.00001 -3.11650 D5 -1.02467 0.00000 0.00002 -0.00003 -0.00001 -1.02468 D6 1.08022 0.00000 0.00002 -0.00002 0.00000 1.08022 D7 -1.07339 -0.00000 0.00001 -0.00006 -0.00006 -1.07345 D8 1.01842 -0.00000 0.00001 -0.00006 -0.00005 1.01837 D9 3.12331 -0.00000 0.00002 -0.00006 -0.00004 3.12327 D10 -2.88414 0.00000 0.00006 0.00003 0.00010 -2.88404 D11 1.26657 0.00000 0.00005 0.00004 0.00009 1.26666 D12 -0.76623 0.00000 0.00006 0.00004 0.00010 -0.76613 D13 -1.39036 -0.00000 -0.00024 0.00001 -0.00023 -1.39059 D14 1.65453 -0.00000 -0.00056 -0.00001 -0.00056 1.65397 D15 0.70219 -0.00000 -0.00023 0.00002 -0.00021 0.70197 D16 -2.53611 -0.00000 -0.00055 0.00000 -0.00054 -2.53665 D17 2.79983 0.00000 -0.00024 0.00004 -0.00020 2.79963 D18 -0.43847 0.00000 -0.00055 0.00002 -0.00053 -0.43900 D19 0.05952 -0.00000 0.00020 0.00003 0.00023 0.05975 D20 -3.08568 -0.00000 0.00013 -0.00000 0.00012 -3.08556 D21 -0.01049 0.00000 0.00010 0.00001 0.00011 -0.01039 D22 3.13597 0.00000 0.00015 -0.00001 0.00013 3.13610 D23 0.00515 0.00000 0.00017 0.00004 0.00021 0.00536 D24 -3.11635 -0.00000 -0.00003 0.00001 -0.00002 -3.11637 D25 3.14107 0.00000 0.00075 0.00003 0.00078 -3.14134 D26 0.01956 0.00000 0.00054 -0.00000 0.00054 0.02011 D27 -0.02358 -0.00000 -0.00030 -0.00004 -0.00034 -0.02392 D28 3.11329 0.00000 -0.00034 -0.00002 -0.00036 3.11293 D29 3.12373 -0.00000 -0.00088 -0.00003 -0.00090 3.12282 D30 -0.02259 -0.00000 -0.00092 -0.00001 -0.00093 -0.02352 D31 -3.07198 0.00000 0.00310 0.00001 0.00311 -3.06887 D32 0.06363 0.00000 0.00371 -0.00001 0.00370 0.06733 D33 3.08783 -0.00000 -0.00020 -0.00002 -0.00022 3.08761 D34 0.04556 -0.00000 0.00013 -0.00001 0.00012 0.04568 D35 -0.07276 -0.00000 -0.00001 0.00000 -0.00000 -0.07277 D36 -3.11503 0.00000 0.00032 0.00002 0.00034 -3.11469 D37 -3.12077 0.00000 -0.00001 -0.00001 -0.00002 -3.12079 D38 0.02430 0.00000 0.00007 0.00002 0.00009 0.02439 D39 -0.07791 0.00000 -0.00032 -0.00003 -0.00035 -0.07826 D40 3.06716 0.00000 -0.00025 0.00000 -0.00025 3.06692 D41 0.01080 0.00000 0.00106 0.00005 0.00111 0.01191 D42 3.10940 0.00000 -0.00228 0.00003 -0.00225 3.10715 D43 -3.12622 0.00000 0.00110 0.00003 0.00113 -3.12509 D44 -0.02763 -0.00000 -0.00223 0.00001 -0.00222 -0.02985 D45 0.03644 0.00000 0.00261 -0.00000 0.00261 0.03905 D46 -3.10348 0.00000 0.00262 -0.00001 0.00261 -3.10086 D47 3.13451 0.00000 -0.00077 -0.00002 -0.00079 3.13372 D48 -0.00540 0.00000 -0.00076 -0.00003 -0.00078 -0.00619 D49 -0.05467 -0.00000 -0.00335 0.00002 -0.00333 -0.05800 D50 3.09013 -0.00000 -0.00299 -0.00001 -0.00300 3.08713 D51 0.00625 -0.00000 0.00030 -0.00002 0.00029 0.00653 D52 -3.13865 -0.00000 -0.00006 0.00001 -0.00005 -3.13870 D53 -3.13701 -0.00000 0.00029 -0.00001 0.00028 -3.13673 D54 0.00128 -0.00000 -0.00008 0.00002 -0.00006 0.00122 D55 3.14144 0.00000 0.00015 0.00001 0.00015 -3.14159 D56 0.00368 -0.00000 0.00001 0.00002 0.00003 0.00371 D57 0.00153 0.00000 0.00017 -0.00000 0.00016 0.00169 D58 -3.13624 -0.00000 0.00003 0.00001 0.00004 -3.13620 D59 3.13592 -0.00000 -0.00041 0.00000 -0.00041 3.13551 D60 -0.00240 -0.00000 -0.00035 0.00001 -0.00034 -0.00273 D61 -0.00246 -0.00000 -0.00006 -0.00002 -0.00008 -0.00254 D62 -3.14078 -0.00000 0.00001 -0.00002 -0.00001 -3.14078 D63 0.00086 0.00000 0.00011 0.00001 0.00012 0.00097 D64 -3.13737 0.00000 0.00006 0.00002 0.00007 -3.13729 D65 3.13907 0.00000 0.00004 -0.00000 0.00004 3.13911 D66 0.00085 0.00000 -0.00001 0.00001 -0.00000 0.00085 D67 -0.00309 -0.00000 -0.00011 -0.00001 -0.00013 -0.00322 D68 3.13208 -0.00000 -0.00011 -0.00003 -0.00014 3.13194 D69 3.13418 0.00000 0.00004 -0.00002 0.00001 3.13419 D70 -0.01384 0.00000 0.00005 -0.00005 0.00000 -0.01384 D71 3.07794 0.00000 0.00036 -0.00004 0.00033 3.07826 D72 -0.05954 -0.00000 0.00022 -0.00003 0.00019 -0.05935 D73 0.00191 0.00000 -0.00003 0.00001 -0.00002 0.00190 D74 -3.13335 0.00000 -0.00003 0.00003 -0.00000 -3.13335 D75 3.14015 0.00000 0.00003 -0.00000 0.00003 3.14018 D76 0.00489 0.00000 0.00002 0.00002 0.00004 0.00493 D77 1.49009 0.00000 -0.00008 -0.00000 -0.00009 1.49001 D78 -0.69498 0.00000 -0.00004 -0.00004 -0.00008 -0.69506 D79 -2.71339 -0.00000 -0.00005 -0.00005 -0.00010 -2.71349 D80 3.08057 -0.00000 -0.00000 -0.00008 -0.00008 3.08049 D81 0.96425 -0.00000 -0.00002 -0.00006 -0.00008 0.96417 D82 -1.06830 -0.00000 -0.00002 -0.00007 -0.00009 -1.06839 D83 -1.02804 0.00000 -0.00003 -0.00005 -0.00007 -1.02811 D84 3.13882 0.00000 -0.00005 -0.00003 -0.00008 3.13875 D85 1.10627 -0.00000 -0.00004 -0.00004 -0.00008 1.10619 D86 1.04990 -0.00000 -0.00003 -0.00004 -0.00007 1.04982 D87 -1.06643 -0.00000 -0.00005 -0.00003 -0.00008 -1.06650 D88 -3.09898 -0.00000 -0.00005 -0.00003 -0.00008 -3.09906 D89 1.05736 0.00000 0.00010 0.00016 0.00026 1.05762 D90 -1.05979 0.00000 0.00010 0.00012 0.00021 -1.05957 D91 -3.11078 0.00000 0.00012 0.00013 0.00026 -3.11052 D92 1.05526 0.00000 0.00012 0.00010 0.00021 1.05547 D93 -1.09431 0.00000 0.00012 0.00014 0.00026 -1.09405 D94 3.07173 0.00000 0.00012 0.00010 0.00022 3.07195 Item Value Threshold Converged? Maximum Force 0.000035 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.007851 0.001800 NO RMS Displacement 0.001851 0.001200 NO Predicted change in Energy=-2.489107D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 6.972205 -5.641268 2.722647 2 6 0 6.964316 -5.689787 4.237525 3 8 0 6.582269 -6.890661 2.248945 4 7 0 5.703434 -2.398634 1.443275 5 6 0 3.873305 -3.924908 1.727827 6 6 0 4.721172 -4.863888 2.135653 7 7 0 6.062848 -4.607330 2.203063 8 6 0 6.580223 -3.344728 1.900765 9 1 0 7.949963 -5.371072 2.362950 10 1 0 7.662577 -6.443269 4.581657 11 1 0 7.257022 -4.727014 4.637478 12 1 0 5.976450 -5.943725 4.607369 13 1 0 6.794012 -6.962117 1.327129 14 6 0 4.444312 -2.653362 1.363653 15 8 0 7.753518 -3.135422 2.045322 16 7 0 3.594785 -1.711840 0.918343 17 1 0 4.401585 -5.849179 2.407138 18 8 0 2.526299 -4.163352 1.654113 19 1 0 3.963751 -0.828340 0.646062 20 6 0 2.225702 -1.966048 0.779901 21 6 0 1.716848 -3.195177 1.149239 22 6 0 0.367635 -3.476263 1.020437 23 6 0 1.372443 -0.989387 0.270476 24 6 0 -0.468904 -2.502734 0.516790 25 1 0 0.004581 -4.441473 1.317610 26 6 0 0.020898 -1.258545 0.140603 27 8 0 1.989699 0.165845 -0.059975 28 1 0 -1.519105 -2.705460 0.414936 29 1 0 -0.653464 -0.518079 -0.240705 30 6 0 1.294236 1.236446 -0.660258 31 6 0 0.616940 2.137081 0.371534 32 1 0 0.584852 0.865128 -1.392000 33 1 0 2.050250 1.797251 -1.194573 34 7 0 -0.041831 3.294972 -0.199776 35 1 0 1.366032 2.476880 1.077187 36 1 0 -0.112245 1.573524 0.941374 37 1 0 -0.766552 3.036733 -0.840759 38 1 0 0.601937 3.888202 -0.685955 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515675 0.000000 3 O 1.391915 2.354253 0.000000 4 N 3.709615 4.497704 4.647554 0.000000 5 C 3.679502 4.355196 4.050400 2.399969 0.000000 6 C 2.452760 3.183028 2.753966 2.742572 1.329242 7 N 1.471708 2.474549 2.342115 2.363217 2.342146 8 C 2.470473 3.332758 3.562987 1.368630 2.773792 9 H 1.076289 2.141754 2.047616 3.837718 4.371945 10 H 2.139097 1.083388 2.609362 5.481491 5.370760 11 H 2.140925 1.082853 3.292682 4.247107 4.534201 12 H 2.152948 1.084965 2.612637 4.759590 4.097634 13 H 1.929732 3.180917 0.948518 4.693423 4.232697 14 C 4.143029 4.881540 4.827971 1.287095 1.440660 15 O 2.710809 3.457365 3.938922 2.260124 3.972422 16 N 5.486609 6.180192 6.125010 2.278956 2.372869 17 H 2.598242 3.153302 2.421795 3.811837 2.107928 18 O 4.805422 5.357239 4.923711 3.640448 1.369932 19 H 6.043780 6.748012 6.795411 2.475453 3.281330 20 C 6.309580 6.948083 6.737179 3.566765 2.729523 21 C 6.006476 6.580008 6.207921 4.076003 2.348953 22 C 7.155775 7.665869 7.196459 5.459929 3.604360 23 C 7.681827 8.312658 8.116752 4.703075 4.122556 24 C 8.371756 8.902468 8.483708 6.242353 4.726941 25 H 7.208427 7.649974 7.080387 6.055238 3.924556 26 C 8.613703 9.199550 8.900417 5.940368 4.946697 27 O 8.141923 8.803621 8.730240 4.756904 4.845458 28 H 9.276144 9.771736 9.301170 7.301828 5.682326 29 H 9.652945 10.238735 9.958112 6.839769 5.997770 30 C 9.538676 10.203470 10.123074 6.089310 6.244528 31 C 10.316000 10.793282 10.982257 6.898824 7.013641 32 H 10.003089 10.740392 10.458382 6.700060 6.594823 33 H 9.741756 10.474324 10.386377 6.157064 6.678851 34 N 11.730032 12.227086 12.394437 8.253777 8.436268 35 H 10.002051 10.393410 10.785776 6.535879 6.905986 36 H 10.267210 10.662928 10.870543 7.060600 6.836365 37 H 12.161164 12.716424 12.732030 8.753328 8.751592 38 H 11.958665 12.508332 12.671302 8.371571 8.807547 6 7 8 9 10 6 C 0.000000 7 N 1.367648 0.000000 8 C 2.412279 1.397579 0.000000 9 H 3.276277 2.042074 2.489151 0.000000 10 H 4.138748 3.404043 4.237880 2.480898 0.000000 11 H 3.564884 2.714176 3.139804 2.463424 1.764405 12 H 2.975088 2.752109 3.800663 3.043042 1.758758 13 H 3.058258 2.616654 3.668824 2.222739 3.408161 14 C 2.357766 2.672501 2.308374 4.546881 5.922514 15 O 3.491543 2.247167 1.200552 2.266630 4.169307 16 N 3.561741 4.015683 3.541796 5.868939 7.235552 17 H 1.070812 2.084138 3.357850 3.580715 3.964283 18 O 2.353741 3.606334 4.143101 5.601532 6.336393 19 H 4.367862 4.594696 3.840887 6.282834 7.790869 20 C 4.057451 4.870878 4.703078 6.845976 8.003653 21 C 3.575412 4.689610 4.923370 6.712625 7.594951 22 C 4.703456 5.925654 6.276028 7.929964 8.643008 23 C 5.450195 6.230915 5.943605 8.175657 9.375334 24 C 5.927281 7.066586 7.232879 9.083666 9.908175 25 H 4.805607 6.124878 6.691935 8.067588 8.561897 26 C 6.250704 7.209249 7.104581 9.204443 10.246930 27 O 6.130248 6.670464 6.102584 8.488389 9.869482 28 H 6.823543 8.018761 8.259266 10.028135 10.753421 29 H 7.308888 8.234248 8.056182 10.215161 11.292457 30 C 7.534924 8.067713 7.449004 9.853821 11.269936 31 C 8.304843 8.859995 8.243150 10.682291 11.873860 32 H 7.897791 8.537021 8.031790 10.355418 11.797942 33 H 7.911700 8.286346 7.519422 9.942204 11.522552 34 N 9.731774 10.270693 9.609864 12.063857 13.306139 35 H 8.140281 8.574014 7.858574 10.324325 11.467207 36 H 8.138090 8.827605 8.360549 10.735339 11.745999 37 H 10.069456 10.692860 10.110099 12.527273 13.795769 38 H 10.076142 10.504382 9.733770 12.207516 13.577174 11 12 13 14 15 11 H 0.000000 12 H 1.766680 0.000000 13 H 4.021004 3.530652 0.000000 14 C 4.788455 4.867816 4.907931 0.000000 15 O 3.082036 4.196263 4.009993 3.412901 0.000000 16 N 6.027870 6.098368 6.161782 1.344047 4.537811 17 H 3.793045 2.707426 2.851097 3.362132 4.327914 18 O 5.621202 4.878010 5.114037 2.458294 5.341676 19 H 6.478942 6.775697 6.789510 2.019055 4.652192 20 C 6.915057 6.673795 6.791879 2.394869 5.790118 21 C 6.723679 6.136561 6.324482 2.789014 6.103107 22 C 7.881054 7.100229 7.317346 4.173040 7.464437 23 C 8.226106 8.034363 8.135320 3.660632 6.962303 24 C 9.034236 8.373520 8.561115 4.987941 8.387188 25 H 7.981287 6.981582 7.242245 4.786509 7.891853 26 C 9.198568 8.796107 8.933848 4.796661 8.181933 27 O 8.587829 8.660550 8.707084 3.999971 6.967944 28 H 9.946705 9.178573 9.383983 6.038636 9.424678 29 H 10.202333 9.843639 9.972393 5.755061 9.096909 30 C 9.959100 10.061107 10.070436 5.399056 8.255647 31 C 10.459674 10.581403 11.039239 6.211395 9.029485 32 H 10.589830 10.555673 10.354375 5.904983 8.899963 33 H 10.182795 10.440320 10.275639 5.664274 8.207035 34 N 11.875375 12.028378 12.420469 7.612652 10.351710 35 H 9.963710 10.228623 10.891285 5.989762 8.557756 36 H 10.376129 10.345084 10.986463 6.229535 9.233802 37 H 12.436421 12.481939 12.721590 8.024320 10.909470 38 H 12.118210 12.392395 12.653999 7.858549 10.389238 16 17 18 19 20 16 N 0.000000 17 H 4.470460 0.000000 18 O 2.773613 2.631683 0.000000 19 H 0.995412 5.338718 3.768917 0.000000 20 C 1.399348 4.739312 2.383852 2.081611 0.000000 21 C 2.404214 3.979177 1.359217 3.302072 1.380617 22 C 3.679417 4.881232 2.352333 4.481485 2.406454 23 C 2.424969 6.112169 3.649642 2.623333 1.393352 24 C 4.159366 6.204335 3.608656 4.740120 2.760102 25 H 4.527678 4.743664 2.559228 5.401919 3.369012 26 C 3.685515 6.738065 4.123791 3.998331 2.402171 27 O 2.656898 6.934288 4.687002 2.320295 2.303488 28 H 5.233791 6.993312 4.475076 5.799889 3.834516 29 H 4.562464 7.809304 5.195118 4.711825 3.380510 30 C 4.059175 8.322898 6.002676 3.618857 3.632858 31 C 4.897015 9.069045 6.707169 4.479982 4.426121 32 H 4.586736 8.607138 6.191416 4.294006 3.927480 33 H 4.377638 8.773197 6.623475 3.734052 4.253439 34 N 6.288349 10.495497 8.103012 5.810493 5.812040 35 H 4.747415 8.961396 6.765481 4.225931 4.535087 36 H 4.953405 8.810202 6.354657 4.740244 4.245073 37 H 6.683161 10.780441 8.301113 6.286906 6.050449 38 H 6.549151 10.900511 8.602709 5.943217 6.249607 21 22 23 24 25 21 C 0.000000 22 C 1.384188 0.000000 23 C 2.399239 2.785073 0.000000 24 C 2.378441 1.378846 2.396132 0.000000 25 H 2.124490 1.073196 3.858034 2.150397 0.000000 26 C 2.764803 2.410935 1.384192 1.389039 3.393618 27 O 3.582334 4.130779 1.350839 3.674058 5.202481 28 H 3.354164 2.126160 3.365535 1.074427 2.479956 29 H 3.836298 3.374015 2.141901 2.132303 4.272516 30 C 4.805431 5.088512 2.413859 4.298322 6.149304 31 C 5.499782 5.656224 3.218043 4.767394 6.674385 32 H 4.921930 4.971389 2.612155 4.012029 5.986545 33 H 5.525301 5.962165 3.220426 5.269229 7.029758 34 N 6.858195 6.892475 4.536193 5.857411 7.883984 35 H 5.683352 6.036549 3.558908 5.336440 7.055136 36 H 5.111683 5.073154 3.036926 4.113801 6.027885 37 H 6.997433 6.868009 4.692525 5.711150 7.821558 38 H 7.401704 7.563201 5.029842 6.590703 8.588049 26 27 28 29 30 26 C 0.000000 27 O 2.438298 0.000000 28 H 2.130829 4.558689 0.000000 29 H 1.071658 2.736189 2.442096 0.000000 30 C 2.913374 1.410743 4.960802 2.654792 0.000000 31 C 3.455268 2.440582 5.292899 3.006433 1.527897 32 H 2.678975 2.058369 4.521145 2.184530 1.084688 33 H 3.903697 1.988080 5.967011 3.685198 1.082383 34 N 4.566652 3.733376 6.210105 3.862011 2.496927 35 H 4.079212 2.650090 5.968185 3.845124 2.136011 36 H 2.946113 2.720742 4.534986 2.462729 2.158017 37 H 4.475775 4.055680 5.925866 3.606874 2.742345 38 H 5.244979 4.021651 7.013356 4.603215 2.740756 31 32 33 34 35 31 C 0.000000 32 H 2.174614 0.000000 33 H 2.150013 1.747919 0.000000 34 N 1.449512 2.778178 2.758549 0.000000 35 H 1.083766 3.050388 2.467984 2.069296 0.000000 36 H 1.083524 2.536219 3.047739 2.066535 1.737757 37 H 2.047700 2.616492 3.097721 1.001383 2.922305 38 H 2.045710 3.104475 2.593912 1.001363 2.384185 36 37 38 36 H 0.000000 37 H 2.396893 0.000000 38 H 2.918217 1.619174 0.000000 Stoichiometry C14H16N4O4 Framework group C1[X(C14H16N4O4)] Deg. of freedom 108 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.960787 -0.253573 0.015185 2 6 0 5.437697 -0.163687 -1.420694 3 8 0 5.395354 0.885834 0.686253 4 7 0 1.541009 -1.672914 0.242856 5 6 0 1.409733 0.709719 -0.013428 6 6 0 2.737034 0.780496 -0.025485 7 7 0 3.494781 -0.351081 0.100276 8 6 0 2.907453 -1.616048 0.190452 9 1 0 5.335717 -1.150248 0.477570 10 1 0 6.519932 -0.119048 -1.443138 11 1 0 5.107914 -1.035022 -1.972590 12 1 0 5.047995 0.729084 -1.898441 13 1 0 5.313402 0.755025 1.622126 14 6 0 0.834411 -0.601698 0.143704 15 8 0 3.605629 -2.592196 0.222244 16 7 0 -0.506851 -0.674323 0.190631 17 1 0 3.263015 1.709003 -0.114132 18 8 0 0.634326 1.832145 -0.138394 19 1 0 -0.931158 -1.566420 0.313000 20 6 0 -1.305853 0.472726 0.127005 21 6 0 -0.715343 1.710336 -0.033376 22 6 0 -1.479940 2.862472 -0.096226 23 6 0 -2.692294 0.375937 0.226223 24 6 0 -2.851218 2.756191 0.001324 25 1 0 -0.989318 3.808609 -0.222176 26 6 0 -3.466807 1.521312 0.161176 27 8 0 -3.148058 -0.885497 0.386939 28 1 0 -3.457637 3.641648 -0.049823 29 1 0 -4.535118 1.467605 0.226591 30 6 0 -4.517559 -1.163455 0.580340 31 6 0 -5.276064 -1.280818 -0.740782 32 1 0 -4.966432 -0.422608 1.233187 33 1 0 -4.540199 -2.112539 1.100223 34 7 0 -6.670739 -1.645234 -0.588570 35 1 0 -4.786813 -2.028600 -1.353973 36 1 0 -5.222828 -0.347690 -1.288927 37 1 0 -7.179076 -0.969944 -0.051594 38 1 0 -6.777029 -2.535737 -0.143109 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6805611 0.1273515 0.1107120 Standard basis: 6-31G(d) (6D, 7F) There are 362 symmetry adapted cartesian basis functions of A symmetry. There are 362 symmetry adapted basis functions of A symmetry. 362 basis functions, 680 primitive gaussians, 362 cartesian basis functions 80 alpha electrons 80 beta electrons nuclear repulsion energy 1790.0629837522 Hartrees. NAtoms= 38 NActive= 38 NUniq= 38 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 362 RedAO= T EigKep= 2.98D-04 NBF= 362 NBsUse= 362 1.00D-06 EigRej= -1.00D+00 NBFU= 362 Initial guess from the checkpoint file: "gau.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000033 0.000007 0.000003 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -1056.70603734 A.U. after 8 cycles NFock= 8 Conv=0.78D-08 -V/T= 2.0014 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002593 -0.000000266 0.000000299 2 6 -0.000000560 -0.000000371 0.000000805 3 8 -0.000001711 0.000003476 0.000000540 4 7 0.000009261 -0.000000434 0.000001651 5 6 0.000002456 -0.000000937 -0.000001936 6 6 0.000001767 -0.000000349 0.000002183 7 7 -0.000001281 -0.000004007 -0.000001614 8 6 -0.000004489 0.000002201 -0.000001160 9 1 0.000000069 -0.000000013 -0.000000375 10 1 0.000000169 -0.000000148 -0.000000210 11 1 0.000000067 0.000000127 -0.000000444 12 1 -0.000000334 0.000000094 0.000000463 13 1 0.000000745 -0.000000023 -0.000000438 14 6 -0.000009649 0.000000962 0.000001220 15 8 0.000003695 0.000000026 0.000000123 16 7 0.000003050 0.000000066 0.000000027 17 1 -0.000000816 -0.000000452 -0.000000533 18 8 -0.000003782 0.000003469 0.000000763 19 1 -0.000000365 -0.000000673 0.000000050 20 6 -0.000002265 0.000000046 -0.000000069 21 6 0.000002407 -0.000004457 -0.000000553 22 6 -0.000001363 0.000000789 0.000000143 23 6 0.000001743 -0.000001132 -0.000001596 24 6 -0.000000138 -0.000001067 0.000001660 25 1 0.000000167 0.000000026 -0.000000347 26 6 0.000000114 0.000000507 -0.000000527 27 8 -0.000001965 0.000001570 -0.000000116 28 1 0.000000156 0.000000165 -0.000000506 29 1 -0.000000243 0.000000001 0.000000502 30 6 0.000001978 -0.000001621 0.000000089 31 6 0.000000006 0.000002249 -0.000000357 32 1 -0.000000228 0.000001077 0.000000702 33 1 -0.000000096 0.000000723 -0.000000251 34 7 0.000001415 -0.000000348 -0.000000889 35 1 -0.000000012 -0.000000902 0.000000935 36 1 -0.000000969 0.000000130 -0.000001084 37 1 -0.000001046 0.000000160 0.000001542 38 1 -0.000000543 -0.000000663 -0.000000692 ------------------------------------------------------------------- Cartesian Forces: Max 0.000009649 RMS 0.000001881 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000007910 RMS 0.000000957 Search for a local minimum. Step number 93 out of a maximum of 211 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 82 83 84 85 86 87 88 89 90 91 92 93 DE= -3.08D-08 DEPred=-2.49D-08 R= 1.24D+00 Trust test= 1.24D+00 RLast= 8.74D-03 DXMaxT set to 1.30D+00 ITU= 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 -1 0 1 1 ITU= -1 1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -1 ITU= 0 1 1 1 1 0 1 1 1 1 0 1 0 Eigenvalues --- 0.00037 0.00139 0.00258 0.00292 0.00319 Eigenvalues --- 0.00553 0.00696 0.00822 0.01141 0.01359 Eigenvalues --- 0.01533 0.01552 0.01774 0.01850 0.01966 Eigenvalues --- 0.02083 0.02191 0.02299 0.02320 0.02386 Eigenvalues --- 0.02404 0.02663 0.02756 0.03429 0.03633 Eigenvalues --- 0.03820 0.04190 0.05368 0.05526 0.05569 Eigenvalues --- 0.05708 0.05832 0.06341 0.06962 0.08221 Eigenvalues --- 0.08763 0.09673 0.12049 0.12602 0.14095 Eigenvalues --- 0.14971 0.15599 0.15732 0.15976 0.16001 Eigenvalues --- 0.16021 0.16064 0.16160 0.16193 0.16604 Eigenvalues --- 0.17561 0.19090 0.20878 0.21027 0.22063 Eigenvalues --- 0.22143 0.23193 0.23585 0.24197 0.24316 Eigenvalues --- 0.24762 0.25107 0.25420 0.25957 0.26131 Eigenvalues --- 0.27497 0.28744 0.29413 0.30175 0.31769 Eigenvalues --- 0.33042 0.33548 0.33664 0.33736 0.33863 Eigenvalues --- 0.33872 0.34050 0.34443 0.35452 0.36083 Eigenvalues --- 0.36347 0.37518 0.38115 0.38731 0.38869 Eigenvalues --- 0.38938 0.39169 0.39516 0.39857 0.41430 Eigenvalues --- 0.42170 0.42797 0.43120 0.43823 0.44414 Eigenvalues --- 0.45197 0.47140 0.47959 0.50323 0.52652 Eigenvalues --- 0.53304 0.54489 0.54772 0.57258 0.57603 Eigenvalues --- 0.63467 0.73420 1.10246 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 93 92 91 90 89 88 87 86 85 84 RFO step: Lambda=-5.69428986D-10. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.31320 -0.29754 -0.03437 0.01870 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00067707 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000029 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86421 0.00000 0.00000 0.00000 0.00000 2.86421 R2 2.63034 -0.00000 -0.00000 -0.00001 -0.00001 2.63033 R3 2.78112 -0.00000 0.00001 -0.00000 0.00000 2.78113 R4 2.03389 0.00000 0.00000 -0.00000 0.00000 2.03389 R5 2.04731 0.00000 0.00000 0.00000 0.00000 2.04731 R6 2.04630 -0.00000 -0.00000 0.00000 -0.00000 2.04629 R7 2.05029 0.00000 0.00000 -0.00000 0.00000 2.05029 R8 1.79244 0.00000 -0.00000 0.00000 0.00000 1.79244 R9 2.58634 -0.00000 -0.00000 -0.00001 -0.00001 2.58633 R10 2.43226 0.00001 0.00001 0.00000 0.00001 2.43227 R11 2.51190 0.00000 0.00000 0.00000 0.00000 2.51191 R12 2.72245 0.00000 -0.00001 0.00000 -0.00000 2.72245 R13 2.58880 0.00000 0.00000 0.00001 0.00001 2.58880 R14 2.58448 0.00000 -0.00000 -0.00000 -0.00001 2.58447 R15 2.02354 0.00000 -0.00000 0.00000 0.00000 2.02354 R16 2.64104 0.00000 -0.00001 0.00001 0.00000 2.64104 R17 2.26871 0.00000 0.00001 -0.00001 0.00001 2.26872 R18 2.53988 -0.00000 -0.00001 0.00001 0.00000 2.53988 R19 1.88106 -0.00000 -0.00000 0.00000 0.00000 1.88106 R20 2.64438 0.00000 0.00000 0.00001 0.00001 2.64440 R21 2.56855 -0.00000 -0.00000 -0.00000 -0.00000 2.56855 R22 2.60899 0.00000 0.00000 0.00000 0.00000 2.60899 R23 2.63305 0.00000 -0.00000 0.00000 0.00000 2.63306 R24 2.61574 0.00000 -0.00001 0.00001 0.00000 2.61574 R25 2.60564 -0.00000 0.00001 -0.00001 -0.00000 2.60564 R26 2.02805 -0.00000 -0.00000 0.00000 -0.00000 2.02805 R27 2.61574 0.00000 0.00000 -0.00000 0.00000 2.61574 R28 2.55272 0.00000 -0.00000 0.00000 -0.00000 2.55271 R29 2.62490 0.00000 -0.00000 0.00000 0.00000 2.62490 R30 2.03037 -0.00000 -0.00000 -0.00000 -0.00000 2.03037 R31 2.02514 -0.00000 0.00000 -0.00000 0.00000 2.02514 R32 2.66592 0.00000 -0.00001 0.00000 -0.00000 2.66592 R33 2.88731 0.00000 0.00000 0.00000 0.00000 2.88731 R34 2.04976 -0.00000 -0.00000 -0.00000 -0.00000 2.04976 R35 2.04541 0.00000 -0.00000 0.00000 0.00000 2.04541 R36 2.73918 -0.00000 -0.00001 0.00000 -0.00000 2.73918 R37 2.04802 0.00000 0.00000 0.00000 0.00000 2.04802 R38 2.04756 0.00000 0.00000 -0.00000 0.00000 2.04757 R39 1.89234 -0.00000 -0.00000 0.00000 -0.00000 1.89234 R40 1.89230 -0.00000 -0.00000 -0.00000 -0.00000 1.89230 A1 1.88594 0.00000 0.00000 0.00001 0.00001 1.88595 A2 1.95211 0.00000 -0.00000 0.00001 0.00001 1.95211 A3 1.92494 -0.00000 -0.00000 0.00001 0.00000 1.92495 A4 1.91491 -0.00000 0.00000 -0.00003 -0.00002 1.91488 A5 1.94561 0.00000 0.00001 -0.00001 -0.00000 1.94561 A6 1.84104 0.00000 -0.00001 0.00001 0.00001 1.84105 A7 1.91387 -0.00000 -0.00000 0.00000 -0.00000 1.91387 A8 1.91696 -0.00000 0.00000 -0.00001 -0.00001 1.91695 A9 1.93150 0.00000 -0.00001 0.00001 0.00000 1.93150 A10 1.90373 0.00000 0.00000 -0.00000 0.00000 1.90374 A11 1.89207 0.00000 0.00000 0.00000 0.00000 1.89207 A12 1.90531 0.00000 0.00000 -0.00000 0.00000 1.90531 A13 1.91328 -0.00000 0.00000 0.00000 0.00000 1.91328 A14 2.10665 -0.00000 -0.00001 -0.00000 -0.00001 2.10665 A15 2.03557 0.00000 0.00001 -0.00000 0.00001 2.03558 A16 2.11851 0.00000 0.00001 0.00001 0.00002 2.11853 A17 2.12909 -0.00000 -0.00002 -0.00001 -0.00002 2.12907 A18 2.10407 0.00000 -0.00000 -0.00000 -0.00001 2.10406 A19 2.13815 -0.00000 -0.00000 0.00000 -0.00000 2.13815 A20 2.04081 0.00000 0.00001 0.00000 0.00001 2.04082 A21 2.08492 0.00000 0.00001 0.00000 0.00001 2.08493 A22 2.07409 -0.00000 -0.00001 -0.00000 -0.00002 2.07408 A23 2.11996 0.00000 -0.00000 0.00000 -0.00000 2.11996 A24 2.04840 0.00000 0.00001 -0.00000 0.00001 2.04841 A25 2.14816 0.00000 0.00001 -0.00000 0.00000 2.14817 A26 2.08662 -0.00000 -0.00001 0.00000 -0.00001 2.08661 A27 2.14931 -0.00000 -0.00001 0.00000 -0.00000 2.14930 A28 2.09461 0.00000 0.00001 -0.00000 0.00001 2.09462 A29 2.03926 0.00000 -0.00000 -0.00000 -0.00000 2.03925 A30 2.06928 0.00000 -0.00001 0.00000 -0.00001 2.06927 A31 2.12224 -0.00000 -0.00002 0.00000 -0.00002 2.12222 A32 2.09073 -0.00000 -0.00002 0.00000 -0.00002 2.09072 A33 2.07324 0.00000 -0.00003 0.00001 -0.00002 2.07322 A34 2.08962 -0.00000 -0.00001 0.00000 -0.00001 2.08961 A35 2.10362 0.00000 0.00001 -0.00000 0.00001 2.10363 A36 2.08994 0.00000 0.00000 0.00000 0.00000 2.08994 A37 2.11066 0.00000 -0.00001 -0.00001 -0.00002 2.11064 A38 2.06054 0.00000 0.00001 0.00001 0.00002 2.06055 A39 2.11198 -0.00000 0.00000 -0.00000 -0.00000 2.11198 A40 2.07371 0.00000 -0.00000 0.00000 -0.00000 2.07371 A41 2.07901 -0.00000 0.00000 -0.00000 0.00000 2.07901 A42 2.13047 -0.00000 0.00000 0.00000 0.00000 2.13047 A43 2.08971 -0.00000 -0.00000 -0.00000 -0.00001 2.08971 A44 1.99222 0.00000 0.00000 0.00001 0.00001 1.99223 A45 2.20125 -0.00000 0.00000 -0.00001 -0.00000 2.20124 A46 2.11462 0.00000 0.00000 0.00000 0.00000 2.11462 A47 2.08797 0.00000 0.00000 0.00000 0.00000 2.08797 A48 2.08059 -0.00000 -0.00000 -0.00000 -0.00000 2.08059 A49 2.08641 0.00000 0.00000 0.00000 0.00000 2.08641 A50 2.11000 0.00000 0.00000 -0.00000 -0.00000 2.11000 A51 2.08676 -0.00000 -0.00000 0.00000 -0.00000 2.08675 A52 2.12684 0.00000 0.00000 0.00001 0.00001 2.12685 A53 1.95899 0.00000 0.00000 0.00000 0.00000 1.95900 A54 1.92801 0.00000 0.00000 0.00001 0.00001 1.92802 A55 1.83270 -0.00000 0.00000 0.00001 0.00001 1.83270 A56 1.94706 -0.00000 -0.00000 -0.00001 -0.00001 1.94705 A57 1.91513 -0.00000 -0.00001 0.00000 -0.00001 1.91513 A58 1.87669 0.00000 0.00000 -0.00001 -0.00000 1.87669 A59 1.98906 0.00000 -0.00001 0.00001 0.00000 1.98906 A60 1.89454 -0.00000 0.00000 -0.00000 -0.00000 1.89454 A61 1.92504 0.00000 0.00000 -0.00001 -0.00000 1.92504 A62 1.89685 0.00000 0.00000 0.00001 0.00002 1.89686 A63 1.89326 -0.00000 -0.00000 -0.00001 -0.00001 1.89325 A64 1.86064 0.00000 -0.00000 0.00000 0.00000 1.86064 A65 1.95541 0.00000 0.00000 0.00000 0.00001 1.95542 A66 1.95241 0.00000 0.00001 -0.00000 0.00001 1.95242 A67 1.88312 0.00000 0.00001 -0.00000 0.00001 1.88313 D1 1.05722 0.00000 -0.00001 0.00003 0.00002 1.05724 D2 -3.13415 0.00000 -0.00000 0.00002 0.00002 -3.13413 D3 -1.02925 0.00000 -0.00000 0.00002 0.00002 -1.02923 D4 -3.11650 -0.00000 -0.00000 0.00000 -0.00000 -3.11650 D5 -1.02468 -0.00000 -0.00000 -0.00000 -0.00000 -1.02468 D6 1.08022 -0.00000 0.00000 -0.00000 -0.00000 1.08022 D7 -1.07345 0.00000 -0.00002 0.00003 0.00001 -1.07344 D8 1.01837 -0.00000 -0.00001 0.00002 0.00001 1.01838 D9 3.12327 -0.00000 -0.00001 0.00002 0.00001 3.12328 D10 -2.88404 0.00000 0.00003 0.00004 0.00007 -2.88397 D11 1.26666 0.00000 0.00003 0.00004 0.00007 1.26673 D12 -0.76613 0.00000 0.00003 0.00005 0.00008 -0.76605 D13 -1.39059 0.00000 -0.00008 0.00002 -0.00007 -1.39066 D14 1.65397 -0.00000 -0.00020 0.00005 -0.00015 1.65382 D15 0.70197 0.00000 -0.00008 0.00001 -0.00007 0.70191 D16 -2.53665 0.00000 -0.00020 0.00004 -0.00015 -2.53680 D17 2.79963 -0.00000 -0.00007 -0.00000 -0.00008 2.79955 D18 -0.43900 -0.00000 -0.00019 0.00003 -0.00016 -0.43916 D19 0.05975 -0.00000 0.00009 -0.00000 0.00008 0.05984 D20 -3.08556 -0.00000 0.00005 -0.00000 0.00005 -3.08551 D21 -0.01039 0.00000 0.00004 -0.00001 0.00003 -0.01036 D22 3.13610 0.00000 0.00004 0.00004 0.00008 3.13618 D23 0.00536 -0.00000 0.00008 -0.00002 0.00006 0.00542 D24 -3.11637 0.00000 -0.00000 0.00002 0.00001 -3.11636 D25 -3.14134 -0.00000 0.00027 -0.00003 0.00024 -3.14110 D26 0.02011 0.00000 0.00019 0.00001 0.00020 0.02031 D27 -0.02392 0.00000 -0.00012 0.00002 -0.00010 -0.02402 D28 3.11293 -0.00000 -0.00013 -0.00003 -0.00015 3.11278 D29 3.12282 0.00000 -0.00032 0.00003 -0.00029 3.12254 D30 -0.02352 -0.00000 -0.00032 -0.00002 -0.00034 -0.02386 D31 -3.06887 0.00000 0.00108 0.00003 0.00111 -3.06776 D32 0.06733 0.00000 0.00129 0.00002 0.00131 0.06864 D33 3.08761 0.00000 -0.00008 0.00004 -0.00004 3.08757 D34 0.04568 0.00000 0.00004 0.00001 0.00005 0.04573 D35 -0.07277 -0.00000 -0.00000 0.00001 0.00000 -0.07276 D36 -3.11469 -0.00000 0.00012 -0.00003 0.00009 -3.11460 D37 -3.12079 0.00000 -0.00001 -0.00003 -0.00004 -3.12083 D38 0.02439 0.00000 0.00003 -0.00003 -0.00000 0.02438 D39 -0.07826 -0.00000 -0.00013 0.00000 -0.00012 -0.07838 D40 3.06692 0.00000 -0.00009 0.00000 -0.00009 3.06683 D41 0.01191 -0.00000 0.00039 -0.00005 0.00033 0.01225 D42 3.10715 -0.00000 -0.00078 -0.00003 -0.00081 3.10634 D43 -3.12509 0.00000 0.00039 -0.00001 0.00038 -3.12470 D44 -0.02985 0.00000 -0.00078 0.00002 -0.00076 -0.03061 D45 0.03905 0.00000 0.00091 -0.00002 0.00089 0.03994 D46 -3.10086 -0.00000 0.00091 -0.00003 0.00088 -3.09998 D47 3.13372 -0.00000 -0.00028 0.00001 -0.00027 3.13345 D48 -0.00619 -0.00000 -0.00028 0.00000 -0.00027 -0.00646 D49 -0.05800 -0.00000 -0.00116 -0.00002 -0.00118 -0.05918 D50 3.08713 -0.00000 -0.00105 0.00001 -0.00104 3.08609 D51 0.00653 0.00000 0.00010 0.00002 0.00012 0.00666 D52 -3.13870 -0.00000 -0.00002 -0.00001 -0.00003 -3.13873 D53 -3.13673 0.00000 0.00010 0.00002 0.00013 -3.13660 D54 0.00122 -0.00000 -0.00002 -0.00000 -0.00002 0.00120 D55 -3.14159 0.00000 0.00005 -0.00001 0.00004 -3.14154 D56 0.00371 -0.00000 0.00001 0.00000 0.00001 0.00373 D57 0.00169 0.00000 0.00005 -0.00001 0.00004 0.00173 D58 -3.13620 -0.00000 0.00001 -0.00000 0.00001 -3.13619 D59 3.13551 -0.00000 -0.00014 -0.00001 -0.00015 3.13536 D60 -0.00273 -0.00000 -0.00012 -0.00002 -0.00014 -0.00287 D61 -0.00254 0.00000 -0.00003 0.00002 -0.00001 -0.00255 D62 -3.14078 0.00000 -0.00000 0.00001 0.00001 -3.14078 D63 0.00097 0.00000 0.00004 -0.00001 0.00003 0.00100 D64 -3.13729 -0.00000 0.00002 -0.00002 0.00000 -3.13729 D65 3.13911 0.00000 0.00001 -0.00000 0.00001 3.13912 D66 0.00085 -0.00000 -0.00000 -0.00001 -0.00001 0.00083 D67 -0.00322 -0.00000 -0.00004 0.00002 -0.00002 -0.00324 D68 3.13194 -0.00000 -0.00004 0.00002 -0.00002 3.13192 D69 3.13419 0.00000 0.00000 0.00001 0.00001 3.13420 D70 -0.01384 0.00000 0.00000 0.00001 0.00001 -0.01383 D71 3.07826 0.00000 0.00007 0.00001 0.00008 3.07834 D72 -0.05935 -0.00000 0.00003 0.00001 0.00005 -0.05930 D73 0.00190 -0.00000 -0.00001 -0.00000 -0.00001 0.00189 D74 -3.13335 0.00000 -0.00000 -0.00001 -0.00001 -3.13336 D75 3.14018 0.00000 0.00001 0.00000 0.00001 3.14019 D76 0.00493 0.00000 0.00001 -0.00000 0.00001 0.00495 D77 1.49001 0.00000 -0.00001 0.00002 0.00001 1.49002 D78 -0.69506 0.00000 -0.00001 0.00003 0.00002 -0.69505 D79 -2.71349 -0.00000 -0.00002 0.00003 0.00001 -2.71348 D80 3.08049 0.00000 -0.00003 0.00002 -0.00001 3.08048 D81 0.96417 -0.00000 -0.00003 -0.00000 -0.00003 0.96413 D82 -1.06839 -0.00000 -0.00003 0.00000 -0.00003 -1.06842 D83 -1.02811 0.00000 -0.00003 0.00002 -0.00001 -1.02811 D84 3.13875 0.00000 -0.00003 0.00000 -0.00002 3.13872 D85 1.10619 0.00000 -0.00003 0.00001 -0.00002 1.10617 D86 1.04982 0.00000 -0.00003 0.00001 -0.00002 1.04981 D87 -1.06650 -0.00000 -0.00003 -0.00001 -0.00004 -1.06654 D88 -3.09906 -0.00000 -0.00003 -0.00001 -0.00004 -3.09909 D89 1.05762 0.00000 0.00009 0.00006 0.00015 1.05777 D90 -1.05957 0.00000 0.00007 0.00006 0.00013 -1.05944 D91 -3.11052 0.00000 0.00008 0.00007 0.00016 -3.11036 D92 1.05547 0.00000 0.00007 0.00007 0.00014 1.05561 D93 -1.09405 0.00000 0.00009 0.00007 0.00016 -1.09389 D94 3.07195 0.00000 0.00007 0.00007 0.00014 3.07209 Item Value Threshold Converged? Maximum Force 0.000008 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.002811 0.001800 NO RMS Displacement 0.000677 0.001200 YES Predicted change in Energy=-2.495819D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 6.972233 -5.641485 2.722140 2 6 0 6.964856 -5.690388 4.237010 3 8 0 6.582001 -6.890707 2.248245 4 7 0 5.703341 -2.398371 1.444126 5 6 0 3.873172 -3.924587 1.728741 6 6 0 4.721082 -4.863770 2.136016 7 7 0 6.062794 -4.607336 2.203118 8 6 0 6.580168 -3.344655 1.901136 9 1 0 7.949895 -5.371298 2.362175 10 1 0 7.663166 -6.444022 4.580709 11 1 0 7.257789 -4.727742 4.637101 12 1 0 5.977092 -5.944328 4.607128 13 1 0 6.793481 -6.961972 1.326353 14 6 0 4.444175 -2.652990 1.364746 15 8 0 7.753511 -3.135470 2.045509 16 7 0 3.594605 -1.711321 0.919821 17 1 0 4.401485 -5.849112 2.407308 18 8 0 2.526087 -4.162787 1.655601 19 1 0 3.963613 -0.827894 0.647357 20 6 0 2.225618 -1.965730 0.780751 21 6 0 1.716753 -3.194871 1.150045 22 6 0 0.367635 -3.476151 1.020665 23 6 0 1.372473 -0.989266 0.270757 24 6 0 -0.468798 -2.502804 0.516493 25 1 0 0.004568 -4.441359 1.317828 26 6 0 0.021020 -1.258616 0.140322 27 8 0 1.989727 0.165995 -0.059599 28 1 0 -1.518927 -2.705676 0.414189 29 1 0 -0.653264 -0.518297 -0.241411 30 6 0 1.294395 1.236442 -0.660308 31 6 0 0.616590 2.137153 0.371086 32 1 0 0.585338 0.864961 -1.392282 33 1 0 2.050561 1.797256 -1.194399 34 7 0 -0.042056 3.294905 -0.200646 35 1 0 1.365359 2.477099 1.077012 36 1 0 -0.112787 1.573605 0.940690 37 1 0 -0.766581 3.036516 -0.841789 38 1 0 0.601829 3.888072 -0.686744 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515676 0.000000 3 O 1.391910 2.354258 0.000000 4 N 3.709609 4.497666 4.647552 0.000000 5 C 3.679506 4.355224 4.050372 2.399971 0.000000 6 C 2.452767 3.183079 2.753923 2.742579 1.329244 7 N 1.471710 2.474558 2.342093 2.363218 2.342141 8 C 2.470464 3.332679 3.563001 1.368626 2.773782 9 H 1.076290 2.141758 2.047613 3.837723 4.371943 10 H 2.139096 1.083388 2.609375 5.481456 5.370785 11 H 2.140921 1.082853 3.292680 4.247043 4.534232 12 H 2.152951 1.084966 2.612638 4.759553 4.097676 13 H 1.929731 3.180914 0.948518 4.693478 4.232710 14 C 4.143030 4.881548 4.827952 1.287102 1.440658 15 O 2.710781 3.457203 3.938952 2.260127 3.972415 16 N 5.486612 6.180235 6.124972 2.278969 2.372867 17 H 2.598264 3.153391 2.421750 3.811845 2.107929 18 O 4.805442 5.357229 4.923740 3.640444 1.369936 19 H 6.043772 6.748104 6.795329 2.475458 3.281322 20 C 6.309558 6.948322 6.736988 3.566764 2.729512 21 C 6.006453 6.580239 6.207728 4.076001 2.348939 22 C 7.155725 7.666227 7.196144 5.459917 3.604338 23 C 7.681779 8.313029 8.116443 4.703062 4.122538 24 C 8.371687 8.902929 8.483303 6.242332 4.726914 25 H 7.208381 7.650315 7.080086 6.055227 3.924539 26 C 8.613634 9.200017 8.900014 5.940347 4.946670 27 O 8.141884 8.803975 8.729958 4.756900 4.845450 28 H 9.276066 9.772258 9.300714 7.301805 5.682298 29 H 9.652870 10.239264 9.957663 6.839747 5.997744 30 C 9.538589 10.203863 10.122698 6.089279 6.244507 31 C 10.316437 10.794269 10.982355 6.899089 7.013789 32 H 10.002736 10.740566 10.457714 6.699888 6.594725 33 H 9.741510 10.474508 10.385878 6.156939 6.678783 34 N 11.730387 12.228045 12.394429 8.253984 8.436385 35 H 10.002745 10.394605 10.786146 6.536289 6.906190 36 H 10.267843 10.664162 10.870808 7.060976 6.836593 37 H 12.161354 12.717239 12.731839 8.753473 8.751679 38 H 11.958888 12.509131 12.671176 8.371702 8.807604 6 7 8 9 10 6 C 0.000000 7 N 1.367645 0.000000 8 C 2.412277 1.397580 0.000000 9 H 3.276274 2.042080 2.489175 0.000000 10 H 4.138790 3.404049 4.237815 2.480896 0.000000 11 H 3.564943 2.714183 3.139683 2.463426 1.764405 12 H 2.975158 2.752119 3.800578 3.043046 1.758760 13 H 3.058243 2.616665 3.668905 2.222715 3.408146 14 C 2.357771 2.672501 2.308372 4.546882 5.922520 15 O 3.491538 2.247166 1.200556 2.266665 4.169163 16 N 3.561743 4.015683 3.541799 5.868933 7.235589 17 H 1.070813 2.084142 3.357852 3.580721 3.964361 18 O 2.353758 3.606340 4.143090 5.601557 6.336393 19 H 4.367855 4.594685 3.840886 6.282800 7.790946 20 C 4.057428 4.870844 4.703063 6.845886 8.003856 21 C 3.575382 4.689572 4.923350 6.712538 7.595148 22 C 4.703402 5.925589 6.275993 7.929811 8.643318 23 C 5.450152 6.230855 5.943574 8.175495 9.375653 24 C 5.927214 7.066502 7.232832 9.083457 9.908577 25 H 4.805556 6.124818 6.691900 8.067446 8.562195 26 C 6.250641 7.209166 7.104537 9.204230 10.247335 27 O 6.130217 6.670416 6.102565 8.488240 9.869787 28 H 6.823471 8.018669 8.259215 10.027900 10.753881 29 H 7.308823 8.234160 8.056137 10.214922 11.292921 30 C 7.534865 8.067625 7.448949 9.853594 11.270272 31 C 8.305104 8.860339 8.243515 10.682633 11.874836 32 H 7.897570 8.536711 8.031528 10.354882 11.798029 33 H 7.911549 8.286129 7.519237 9.941808 11.522668 34 N 9.731980 10.270962 9.610155 12.064096 13.307084 35 H 8.140683 8.574569 7.859150 10.324975 11.468421 36 H 8.138482 8.828111 8.361063 10.735881 11.747235 37 H 10.069572 10.693002 10.110277 12.527318 13.796548 38 H 10.076257 10.504541 9.733961 12.207618 13.577950 11 12 13 14 15 11 H 0.000000 12 H 1.766682 0.000000 13 H 4.020997 3.530662 0.000000 14 C 4.788458 4.867832 4.907957 0.000000 15 O 3.081789 4.196098 4.010107 3.412906 0.000000 16 N 6.027926 6.098429 6.161771 1.344049 4.537827 17 H 3.793142 2.707548 2.851065 3.362135 4.327913 18 O 5.621168 4.877996 5.114147 2.458280 5.341663 19 H 6.479080 6.775824 6.789412 2.019050 4.652211 20 C 6.915410 6.674127 6.791575 2.394864 5.790121 21 C 6.724012 6.136891 6.324185 2.789007 6.103100 22 C 7.881581 7.100748 7.316823 4.173028 7.464418 23 C 8.226671 8.034879 8.134792 3.660621 6.962297 24 C 9.034927 8.374180 8.560418 4.987925 8.387164 25 H 7.981781 6.982082 7.241748 4.786500 7.891830 26 C 9.199277 8.796764 8.933150 4.796644 8.181915 27 O 8.588373 8.661032 8.706598 3.999969 6.967952 28 H 9.947486 9.179320 9.383188 6.038619 9.424650 29 H 10.203141 9.844378 9.971602 5.755045 9.096893 30 C 9.959724 10.061660 10.069795 5.399041 8.255619 31 C 10.460937 10.582503 11.039049 6.211541 9.029944 32 H 10.590250 10.556057 10.353400 5.904896 8.899694 33 H 10.183184 10.440666 10.274900 5.664213 8.206853 34 N 11.876633 12.029475 12.420138 7.612764 10.352091 35 H 9.965175 10.229871 10.891408 5.989968 8.558470 36 H 10.377660 10.346435 10.986417 6.229754 9.234428 37 H 12.437543 12.482924 12.721052 8.024416 10.909714 38 H 12.119299 12.393331 12.653560 7.858609 10.389509 16 17 18 19 20 16 N 0.000000 17 H 4.470457 0.000000 18 O 2.773588 2.631705 0.000000 19 H 0.995413 5.338706 3.768892 0.000000 20 C 1.399354 4.739276 2.383842 2.081608 0.000000 21 C 2.404216 3.979132 1.359217 3.302068 1.380619 22 C 3.679420 4.881154 2.352345 4.481482 2.406456 23 C 2.424978 6.112108 3.649637 2.623332 1.393353 24 C 4.159371 6.204241 3.608663 4.740118 2.760101 25 H 4.527680 4.743587 2.559249 5.401916 3.369014 26 C 3.685522 6.737978 4.123789 3.998330 2.402168 27 O 2.656918 6.934242 4.686998 2.320308 2.303494 28 H 5.233795 6.993210 4.475088 5.799886 3.834514 29 H 4.562473 7.809211 5.195116 4.711827 3.380508 30 C 4.059197 8.322821 6.002680 3.618867 3.632868 31 C 4.896982 9.069292 6.707115 4.479999 4.426109 32 H 4.586800 8.606894 6.191473 4.294022 3.927518 33 H 4.377683 8.773031 6.623499 3.734066 4.253461 34 N 6.288326 10.495690 8.102973 5.810504 5.812036 35 H 4.747327 8.961782 6.765364 4.225933 4.535036 36 H 4.953376 8.810581 6.354600 4.740283 4.245069 37 H 6.683201 10.780534 8.301119 6.286967 6.050484 38 H 6.549119 10.900610 8.602655 5.943211 6.249579 21 22 23 24 25 21 C 0.000000 22 C 1.384188 0.000000 23 C 2.399244 2.785079 0.000000 24 C 2.378440 1.378845 2.396135 0.000000 25 H 2.124491 1.073196 3.858040 2.150397 0.000000 26 C 2.764802 2.410936 1.384192 1.389040 3.393618 27 O 3.582342 4.130785 1.350838 3.674060 5.202487 28 H 3.354164 2.126161 3.365536 1.074427 2.479958 29 H 3.836297 3.374015 2.141901 2.132303 4.272515 30 C 4.805444 5.088525 2.413867 4.298333 6.149317 31 C 5.499783 5.656246 3.218062 4.767432 6.674407 32 H 4.921967 4.971414 2.612170 4.012040 5.986570 33 H 5.525322 5.962179 3.220433 5.269235 7.029772 34 N 6.858204 6.892507 4.536213 5.857459 7.884016 35 H 5.683314 6.036541 3.558902 5.336455 7.055127 36 H 5.111693 5.073188 3.036958 4.113854 6.027918 37 H 6.997466 6.868043 4.692572 5.711189 7.821588 38 H 7.401684 7.563193 5.029824 6.590700 8.588042 26 27 28 29 30 26 C 0.000000 27 O 2.438296 0.000000 28 H 2.130827 4.558686 0.000000 29 H 1.071658 2.736185 2.442092 0.000000 30 C 2.913384 1.410742 4.960808 2.654799 0.000000 31 C 3.455315 2.440586 5.292947 3.006509 1.527898 32 H 2.678975 2.058374 4.521141 2.184500 1.084687 33 H 3.903699 1.988086 5.967009 3.685192 1.082383 34 N 4.566704 3.733378 6.210164 3.862090 2.496929 35 H 4.079241 2.650080 5.968216 3.845189 2.136011 36 H 2.946179 2.720755 4.535050 2.462830 2.158016 37 H 4.475826 4.055730 5.925899 3.606936 2.742412 38 H 5.244976 4.021620 7.013357 4.603224 2.740710 31 32 33 34 35 31 C 0.000000 32 H 2.174607 0.000000 33 H 2.150011 1.747916 0.000000 34 N 1.449511 2.778173 2.758540 0.000000 35 H 1.083766 3.050383 2.467994 2.069307 0.000000 36 H 1.083525 2.536201 3.047737 2.066525 1.737758 37 H 2.047702 2.616559 3.097804 1.001382 2.922313 38 H 2.045713 3.104394 2.593848 1.001363 2.384252 36 37 38 36 H 0.000000 37 H 2.396829 0.000000 38 H 2.918215 1.619177 0.000000 Stoichiometry C14H16N4O4 Framework group C1[X(C14H16N4O4)] Deg. of freedom 108 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.960821 -0.253466 0.015981 2 6 0 5.438348 -0.163602 -1.419696 3 8 0 5.395014 0.885987 0.687201 4 7 0 1.541030 -1.673005 0.242114 5 6 0 1.409722 0.709632 -0.014129 6 6 0 2.737027 0.780496 -0.025588 7 7 0 3.494781 -0.351041 0.100452 8 6 0 2.907486 -1.616052 0.190235 9 1 0 5.335602 -1.150101 0.478563 10 1 0 6.520591 -0.118911 -1.441670 11 1 0 5.108846 -1.034974 -1.971701 12 1 0 5.048808 0.729134 -1.897643 13 1 0 5.312724 0.755181 1.623045 14 6 0 0.834408 -0.601817 0.142745 15 8 0 3.605715 -2.592162 0.222196 16 7 0 -0.506869 -0.674497 0.189246 17 1 0 3.262983 1.709041 -0.113987 18 8 0 0.634276 1.831973 -0.139663 19 1 0 -0.931159 -1.566581 0.311764 20 6 0 -1.305849 0.472614 0.126336 21 6 0 -0.715343 1.710242 -0.033932 22 6 0 -1.479909 2.862436 -0.096114 23 6 0 -2.692251 0.375865 0.226146 24 6 0 -2.851151 2.756193 0.001980 25 1 0 -0.989294 3.808585 -0.222003 26 6 0 -3.466732 1.521299 0.161750 27 8 0 -3.148018 -0.885589 0.386694 28 1 0 -3.457550 3.641693 -0.048650 29 1 0 -4.535018 1.467628 0.227605 30 6 0 -4.517455 -1.163548 0.580533 31 6 0 -5.276462 -1.280543 -0.740335 32 1 0 -4.966068 -0.422858 1.233734 33 1 0 -4.539943 -2.112767 1.100179 34 7 0 -6.671088 -1.644964 -0.587697 35 1 0 -4.787448 -2.028162 -1.353915 36 1 0 -5.223422 -0.347264 -1.288243 37 1 0 -7.179240 -0.969738 -0.050467 38 1 0 -6.777243 -2.535526 -0.142325 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6806364 0.1273483 0.1107089 Standard basis: 6-31G(d) (6D, 7F) There are 362 symmetry adapted cartesian basis functions of A symmetry. There are 362 symmetry adapted basis functions of A symmetry. 362 basis functions, 680 primitive gaussians, 362 cartesian basis functions 80 alpha electrons 80 beta electrons nuclear repulsion energy 1790.0616997454 Hartrees. NAtoms= 38 NActive= 38 NUniq= 38 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 362 RedAO= T EigKep= 2.98D-04 NBF= 362 NBsUse= 362 1.00D-06 EigRej= -1.00D+00 NBFU= 362 Initial guess from the checkpoint file: "gau.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000012 0.000003 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -1056.70603734 A.U. after 7 cycles NFock= 7 Conv=0.73D-08 -V/T= 2.0014 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000144 -0.000000158 -0.000000743 2 6 -0.000000482 0.000000163 -0.000000743 3 8 -0.000000112 -0.000002757 0.000000246 4 7 -0.000001065 -0.000000081 -0.000000277 5 6 -0.000000585 0.000001083 0.000000297 6 6 -0.000001059 -0.000000277 -0.000000727 7 7 0.000000794 0.000000579 0.000000624 8 6 0.000002309 0.000001933 0.000001598 9 1 0.000000010 0.000000551 0.000000419 10 1 0.000000056 0.000000021 -0.000000139 11 1 0.000000135 0.000000191 0.000000009 12 1 -0.000000084 0.000000186 -0.000000172 13 1 0.000000246 0.000000450 0.000000164 14 6 0.000000323 -0.000000822 -0.000001369 15 8 -0.000002386 -0.000000772 -0.000000544 16 7 0.000000081 0.000000031 0.000000741 17 1 0.000000207 0.000000047 0.000000271 18 8 0.000000266 0.000000001 -0.000000268 19 1 -0.000000001 -0.000000290 -0.000000273 20 6 0.000000508 0.000000198 0.000000120 21 6 0.000000386 0.000000432 0.000000865 22 6 0.000000765 -0.000000524 0.000000085 23 6 -0.000000113 -0.000000601 0.000000029 24 6 -0.000000023 0.000000245 -0.000000506 25 1 -0.000000002 -0.000000051 0.000000028 26 6 -0.000000512 0.000000265 0.000000037 27 8 0.000000568 0.000001063 -0.000000452 28 1 0.000000001 0.000000032 0.000000136 29 1 0.000000009 -0.000000145 0.000000349 30 6 -0.000000473 0.000000332 -0.000000434 31 6 -0.000000865 -0.000000615 0.000000291 32 1 0.000000040 -0.000000108 -0.000000059 33 1 0.000000538 -0.000000473 0.000000366 34 7 0.000001572 0.000000178 0.000000138 35 1 -0.000000392 0.000000309 0.000000239 36 1 -0.000000211 -0.000000272 -0.000000426 37 1 -0.000000197 -0.000000469 0.000000836 38 1 -0.000000109 0.000000124 -0.000000757 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002757 RMS 0.000000662 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000002531 RMS 0.000000442 Search for a local minimum. Step number 94 out of a maximum of 211 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 82 83 84 85 86 87 88 89 90 91 92 93 94 DE= -2.35D-09 DEPred=-2.50D-09 R= 9.42D-01 Trust test= 9.42D-01 RLast= 3.06D-03 DXMaxT set to 1.30D+00 ITU= 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 -1 0 1 ITU= 1 -1 1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= -1 0 1 1 1 1 0 1 1 1 1 0 1 0 Eigenvalues --- 0.00037 0.00138 0.00260 0.00292 0.00317 Eigenvalues --- 0.00548 0.00666 0.00782 0.01138 0.01346 Eigenvalues --- 0.01542 0.01559 0.01794 0.01864 0.01968 Eigenvalues --- 0.02113 0.02193 0.02306 0.02321 0.02391 Eigenvalues --- 0.02409 0.02662 0.02764 0.03436 0.03669 Eigenvalues --- 0.03810 0.04194 0.05371 0.05531 0.05569 Eigenvalues --- 0.05717 0.05877 0.06328 0.06975 0.08216 Eigenvalues --- 0.08793 0.09667 0.12078 0.12559 0.14025 Eigenvalues --- 0.14959 0.15591 0.15747 0.15978 0.15999 Eigenvalues --- 0.16039 0.16055 0.16181 0.16206 0.16637 Eigenvalues --- 0.17550 0.19196 0.20831 0.20933 0.22099 Eigenvalues --- 0.22156 0.23134 0.23585 0.24187 0.24314 Eigenvalues --- 0.24757 0.25109 0.25384 0.25964 0.26144 Eigenvalues --- 0.27485 0.28780 0.29497 0.30176 0.31771 Eigenvalues --- 0.33072 0.33549 0.33663 0.33728 0.33868 Eigenvalues --- 0.33871 0.34052 0.34476 0.35444 0.36006 Eigenvalues --- 0.36331 0.37501 0.38132 0.38773 0.38852 Eigenvalues --- 0.38948 0.39164 0.39636 0.39952 0.41426 Eigenvalues --- 0.42219 0.42798 0.43120 0.43840 0.44437 Eigenvalues --- 0.45200 0.47096 0.47975 0.50355 0.52610 Eigenvalues --- 0.53400 0.54490 0.54831 0.57255 0.57580 Eigenvalues --- 0.63465 0.72941 1.11123 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 94 93 92 91 90 89 88 87 86 85 RFO step: Lambda=-1.58909583D-10. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.03516 -0.03516 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00005099 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86421 -0.00000 0.00000 -0.00000 -0.00000 2.86421 R2 2.63033 0.00000 -0.00000 0.00000 0.00000 2.63033 R3 2.78113 0.00000 0.00000 0.00000 0.00000 2.78113 R4 2.03389 0.00000 0.00000 -0.00000 -0.00000 2.03389 R5 2.04731 -0.00000 0.00000 -0.00000 -0.00000 2.04731 R6 2.04629 0.00000 -0.00000 0.00000 0.00000 2.04630 R7 2.05029 -0.00000 0.00000 -0.00000 -0.00000 2.05029 R8 1.79244 -0.00000 0.00000 -0.00000 -0.00000 1.79244 R9 2.58633 0.00000 -0.00000 0.00000 0.00000 2.58633 R10 2.43227 -0.00000 0.00000 -0.00000 -0.00000 2.43227 R11 2.51191 -0.00000 0.00000 -0.00000 -0.00000 2.51191 R12 2.72245 -0.00000 -0.00000 -0.00000 -0.00000 2.72245 R13 2.58880 -0.00000 0.00000 -0.00000 -0.00000 2.58880 R14 2.58447 0.00000 -0.00000 0.00000 0.00000 2.58448 R15 2.02354 -0.00000 0.00000 -0.00000 0.00000 2.02354 R16 2.64104 0.00000 0.00000 0.00000 0.00000 2.64105 R17 2.26872 -0.00000 0.00000 -0.00000 -0.00000 2.26872 R18 2.53988 -0.00000 0.00000 -0.00000 -0.00000 2.53988 R19 1.88106 -0.00000 0.00000 -0.00000 -0.00000 1.88106 R20 2.64440 -0.00000 0.00000 -0.00000 -0.00000 2.64439 R21 2.56855 -0.00000 -0.00000 -0.00000 -0.00000 2.56854 R22 2.60899 -0.00000 0.00000 0.00000 0.00000 2.60899 R23 2.63306 -0.00000 0.00000 -0.00000 -0.00000 2.63305 R24 2.61574 -0.00000 0.00000 -0.00000 -0.00000 2.61573 R25 2.60564 0.00000 -0.00000 0.00000 0.00000 2.60564 R26 2.02805 0.00000 -0.00000 0.00000 0.00000 2.02805 R27 2.61574 0.00000 0.00000 0.00000 0.00000 2.61575 R28 2.55271 0.00000 -0.00000 0.00000 0.00000 2.55272 R29 2.62490 -0.00000 0.00000 -0.00000 -0.00000 2.62490 R30 2.03037 -0.00000 -0.00000 -0.00000 -0.00000 2.03037 R31 2.02514 -0.00000 0.00000 -0.00000 -0.00000 2.02514 R32 2.66592 -0.00000 -0.00000 -0.00000 -0.00000 2.66592 R33 2.88731 -0.00000 0.00000 0.00000 0.00000 2.88731 R34 2.04976 0.00000 -0.00000 0.00000 0.00000 2.04976 R35 2.04541 -0.00000 0.00000 -0.00000 -0.00000 2.04541 R36 2.73918 -0.00000 -0.00000 -0.00000 -0.00000 2.73918 R37 2.04802 -0.00000 0.00000 0.00000 0.00000 2.04802 R38 2.04757 0.00000 0.00000 0.00000 0.00000 2.04757 R39 1.89234 -0.00000 -0.00000 -0.00000 -0.00000 1.89234 R40 1.89230 0.00000 -0.00000 0.00000 0.00000 1.89230 A1 1.88595 -0.00000 0.00000 -0.00000 -0.00000 1.88595 A2 1.95211 -0.00000 0.00000 -0.00001 -0.00001 1.95211 A3 1.92495 0.00000 0.00000 -0.00000 -0.00000 1.92494 A4 1.91488 0.00000 -0.00000 0.00001 0.00001 1.91489 A5 1.94561 -0.00000 -0.00000 0.00000 0.00000 1.94561 A6 1.84105 0.00000 0.00000 -0.00000 -0.00000 1.84104 A7 1.91387 -0.00000 -0.00000 -0.00000 -0.00000 1.91387 A8 1.91695 -0.00000 -0.00000 0.00000 -0.00000 1.91695 A9 1.93150 -0.00000 0.00000 -0.00000 -0.00000 1.93150 A10 1.90374 0.00000 0.00000 0.00000 0.00000 1.90374 A11 1.89207 0.00000 0.00000 0.00000 0.00000 1.89207 A12 1.90531 0.00000 0.00000 -0.00000 0.00000 1.90531 A13 1.91328 -0.00000 0.00000 -0.00001 -0.00001 1.91328 A14 2.10665 0.00000 -0.00000 0.00000 0.00000 2.10665 A15 2.03558 0.00000 0.00000 0.00000 0.00000 2.03558 A16 2.11853 -0.00000 0.00000 -0.00000 -0.00000 2.11853 A17 2.12907 0.00000 -0.00000 0.00000 0.00000 2.12907 A18 2.10406 -0.00000 -0.00000 -0.00000 -0.00000 2.10406 A19 2.13815 0.00000 -0.00000 0.00000 0.00000 2.13815 A20 2.04082 -0.00000 0.00000 -0.00000 -0.00000 2.04082 A21 2.08493 -0.00000 0.00000 -0.00000 -0.00000 2.08493 A22 2.07408 0.00000 -0.00000 0.00000 0.00000 2.07408 A23 2.11996 -0.00000 -0.00000 -0.00000 -0.00000 2.11996 A24 2.04841 -0.00000 0.00000 -0.00000 -0.00000 2.04840 A25 2.14817 0.00000 0.00000 0.00000 0.00000 2.14817 A26 2.08661 -0.00000 -0.00000 -0.00000 -0.00000 2.08661 A27 2.14930 0.00000 -0.00000 0.00000 0.00000 2.14930 A28 2.09462 -0.00000 0.00000 -0.00000 -0.00000 2.09462 A29 2.03925 0.00000 -0.00000 0.00000 0.00000 2.03925 A30 2.06927 0.00000 -0.00000 0.00000 -0.00000 2.06927 A31 2.12222 -0.00000 -0.00000 -0.00000 -0.00000 2.12222 A32 2.09072 0.00000 -0.00000 -0.00000 -0.00000 2.09072 A33 2.07322 -0.00000 -0.00000 -0.00000 -0.00000 2.07321 A34 2.08961 -0.00000 -0.00000 -0.00000 -0.00000 2.08961 A35 2.10363 0.00000 0.00000 0.00000 0.00000 2.10363 A36 2.08994 -0.00000 0.00000 -0.00000 -0.00000 2.08994 A37 2.11064 0.00000 -0.00000 0.00000 0.00000 2.11065 A38 2.06055 -0.00000 0.00000 -0.00000 -0.00000 2.06055 A39 2.11198 0.00000 -0.00000 0.00000 0.00000 2.11198 A40 2.07371 -0.00000 -0.00000 0.00000 0.00000 2.07371 A41 2.07901 0.00000 0.00000 -0.00000 -0.00000 2.07901 A42 2.13047 0.00000 0.00000 -0.00000 -0.00000 2.13047 A43 2.08971 0.00000 -0.00000 0.00000 0.00000 2.08971 A44 1.99223 -0.00000 0.00000 0.00000 0.00000 1.99223 A45 2.20124 0.00000 -0.00000 -0.00000 -0.00000 2.20124 A46 2.11462 -0.00000 0.00000 -0.00000 -0.00000 2.11462 A47 2.08797 -0.00000 0.00000 -0.00000 -0.00000 2.08797 A48 2.08059 0.00000 -0.00000 0.00000 0.00000 2.08059 A49 2.08641 -0.00000 0.00000 -0.00000 -0.00000 2.08641 A50 2.11000 0.00000 -0.00000 -0.00000 -0.00000 2.11000 A51 2.08675 -0.00000 -0.00000 0.00000 0.00000 2.08676 A52 2.12685 -0.00000 0.00000 -0.00001 -0.00001 2.12685 A53 1.95900 -0.00000 0.00000 0.00000 0.00000 1.95900 A54 1.92802 0.00000 0.00000 -0.00000 -0.00000 1.92802 A55 1.83270 -0.00000 0.00000 -0.00001 -0.00001 1.83270 A56 1.94705 -0.00000 -0.00000 0.00000 0.00000 1.94705 A57 1.91513 0.00000 -0.00000 -0.00000 -0.00000 1.91513 A58 1.87669 0.00000 -0.00000 0.00001 0.00001 1.87669 A59 1.98906 -0.00000 0.00000 -0.00000 -0.00000 1.98905 A60 1.89454 0.00000 -0.00000 0.00000 0.00000 1.89454 A61 1.92504 0.00000 -0.00000 0.00000 0.00000 1.92504 A62 1.89686 -0.00000 0.00000 -0.00000 -0.00000 1.89686 A63 1.89325 0.00000 -0.00000 0.00000 0.00000 1.89325 A64 1.86064 -0.00000 0.00000 0.00000 0.00000 1.86064 A65 1.95542 -0.00000 0.00000 -0.00001 -0.00001 1.95541 A66 1.95242 0.00000 0.00000 0.00001 0.00001 1.95242 A67 1.88313 0.00000 0.00000 0.00000 0.00000 1.88313 D1 1.05724 -0.00000 0.00000 -0.00002 -0.00002 1.05722 D2 -3.13413 -0.00000 0.00000 -0.00002 -0.00002 -3.13415 D3 -1.02923 -0.00000 0.00000 -0.00002 -0.00002 -1.02925 D4 -3.11650 0.00000 -0.00000 -0.00001 -0.00001 -3.11651 D5 -1.02468 0.00000 -0.00000 -0.00001 -0.00001 -1.02470 D6 1.08022 0.00000 -0.00000 -0.00001 -0.00001 1.08021 D7 -1.07344 -0.00000 0.00000 -0.00002 -0.00002 -1.07346 D8 1.01838 -0.00000 0.00000 -0.00002 -0.00002 1.01836 D9 3.12328 -0.00000 0.00000 -0.00002 -0.00002 3.12326 D10 -2.88397 -0.00000 0.00000 -0.00001 -0.00001 -2.88398 D11 1.26673 0.00000 0.00000 -0.00001 -0.00000 1.26673 D12 -0.76605 -0.00000 0.00000 -0.00001 -0.00001 -0.76606 D13 -1.39066 0.00000 -0.00000 0.00002 0.00002 -1.39064 D14 1.65382 -0.00000 -0.00001 0.00000 -0.00000 1.65381 D15 0.70191 -0.00000 -0.00000 0.00002 0.00002 0.70192 D16 -2.53680 -0.00000 -0.00001 0.00000 -0.00000 -2.53681 D17 2.79955 0.00000 -0.00000 0.00003 0.00002 2.79957 D18 -0.43916 0.00000 -0.00001 0.00001 0.00001 -0.43916 D19 0.05984 0.00000 0.00000 0.00001 0.00001 0.05985 D20 -3.08551 -0.00000 0.00000 0.00000 0.00001 -3.08551 D21 -0.01036 -0.00000 0.00000 0.00000 0.00000 -0.01036 D22 3.13618 -0.00000 0.00000 -0.00002 -0.00001 3.13617 D23 0.00542 0.00000 0.00000 0.00001 0.00001 0.00543 D24 -3.11636 0.00000 0.00000 -0.00000 0.00000 -3.11636 D25 -3.14110 0.00000 0.00001 0.00001 0.00002 -3.14108 D26 0.02031 -0.00000 0.00001 -0.00000 0.00000 0.02031 D27 -0.02402 -0.00000 -0.00000 -0.00001 -0.00002 -0.02403 D28 3.11278 0.00000 -0.00001 0.00001 -0.00000 3.11278 D29 3.12254 -0.00000 -0.00001 -0.00001 -0.00002 3.12251 D30 -0.02386 0.00000 -0.00001 0.00001 -0.00000 -0.02386 D31 -3.06776 -0.00000 0.00004 -0.00001 0.00003 -3.06773 D32 0.06864 -0.00000 0.00005 -0.00001 0.00003 0.06867 D33 3.08757 -0.00000 -0.00000 -0.00002 -0.00002 3.08755 D34 0.04573 -0.00000 0.00000 -0.00000 0.00000 0.04573 D35 -0.07276 0.00000 0.00000 -0.00001 -0.00001 -0.07277 D36 -3.11460 0.00000 0.00000 0.00001 0.00001 -3.11459 D37 -3.12083 -0.00000 -0.00000 0.00001 0.00001 -3.12082 D38 0.02438 0.00000 -0.00000 0.00001 0.00001 0.02439 D39 -0.07838 -0.00000 -0.00000 -0.00001 -0.00001 -0.07839 D40 3.06683 0.00000 -0.00000 -0.00001 -0.00001 3.06682 D41 0.01225 0.00000 0.00001 0.00003 0.00004 0.01229 D42 3.10634 0.00000 -0.00003 0.00002 -0.00001 3.10633 D43 -3.12470 0.00000 0.00001 0.00001 0.00002 -3.12468 D44 -0.03061 -0.00000 -0.00003 -0.00000 -0.00003 -0.03064 D45 0.03994 0.00000 0.00003 0.00000 0.00003 0.03997 D46 -3.09998 0.00000 0.00003 0.00000 0.00003 -3.09994 D47 3.13345 -0.00000 -0.00001 -0.00001 -0.00002 3.13343 D48 -0.00646 -0.00000 -0.00001 -0.00001 -0.00002 -0.00648 D49 -0.05918 0.00000 -0.00004 0.00001 -0.00003 -0.05921 D50 3.08609 -0.00000 -0.00004 0.00000 -0.00003 3.08606 D51 0.00666 -0.00000 0.00000 -0.00001 -0.00000 0.00665 D52 -3.13873 0.00000 -0.00000 0.00000 0.00000 -3.13873 D53 -3.13660 -0.00000 0.00000 -0.00001 -0.00000 -3.13661 D54 0.00120 0.00000 -0.00000 0.00000 0.00000 0.00120 D55 -3.14154 -0.00000 0.00000 0.00000 0.00000 -3.14154 D56 0.00373 -0.00000 0.00000 -0.00000 -0.00000 0.00372 D57 0.00173 0.00000 0.00000 0.00000 0.00001 0.00174 D58 -3.13619 -0.00000 0.00000 -0.00000 -0.00000 -3.13619 D59 3.13536 0.00000 -0.00001 0.00000 -0.00000 3.13536 D60 -0.00287 0.00000 -0.00000 0.00001 0.00000 -0.00287 D61 -0.00255 -0.00000 -0.00000 -0.00001 -0.00001 -0.00255 D62 -3.14078 -0.00000 0.00000 -0.00000 -0.00000 -3.14078 D63 0.00100 0.00000 0.00000 0.00000 0.00000 0.00100 D64 -3.13729 0.00000 0.00000 0.00001 0.00001 -3.13728 D65 3.13912 -0.00000 0.00000 0.00000 0.00000 3.13912 D66 0.00083 0.00000 -0.00000 0.00000 0.00000 0.00084 D67 -0.00324 -0.00000 -0.00000 -0.00001 -0.00001 -0.00325 D68 3.13192 -0.00000 -0.00000 -0.00001 -0.00001 3.13191 D69 3.13420 -0.00000 0.00000 0.00000 0.00000 3.13420 D70 -0.01383 -0.00000 0.00000 -0.00000 0.00000 -0.01383 D71 3.07834 -0.00000 0.00000 -0.00005 -0.00005 3.07829 D72 -0.05930 -0.00000 0.00000 -0.00006 -0.00006 -0.05936 D73 0.00189 0.00000 -0.00000 0.00000 0.00000 0.00189 D74 -3.13336 0.00000 -0.00000 0.00000 0.00000 -3.13335 D75 3.14019 -0.00000 0.00000 0.00000 0.00000 3.14019 D76 0.00495 0.00000 0.00000 0.00000 0.00000 0.00495 D77 1.49002 -0.00000 0.00000 -0.00000 0.00000 1.49002 D78 -0.69505 -0.00000 0.00000 -0.00000 -0.00000 -0.69505 D79 -2.71348 -0.00000 0.00000 -0.00000 -0.00000 -2.71348 D80 3.08048 -0.00000 -0.00000 -0.00002 -0.00002 3.08046 D81 0.96413 -0.00000 -0.00000 -0.00002 -0.00002 0.96412 D82 -1.06842 -0.00000 -0.00000 -0.00002 -0.00002 -1.06844 D83 -1.02811 -0.00000 -0.00000 -0.00002 -0.00002 -1.02814 D84 3.13872 0.00000 -0.00000 -0.00002 -0.00002 3.13870 D85 1.10617 -0.00000 -0.00000 -0.00002 -0.00002 1.10615 D86 1.04981 0.00000 -0.00000 -0.00001 -0.00002 1.04979 D87 -1.06654 0.00000 -0.00000 -0.00001 -0.00001 -1.06656 D88 -3.09909 0.00000 -0.00000 -0.00001 -0.00002 -3.09911 D89 1.05777 0.00000 0.00001 0.00005 0.00006 1.05783 D90 -1.05944 0.00000 0.00000 0.00005 0.00006 -1.05939 D91 -3.11036 0.00000 0.00001 0.00005 0.00006 -3.11031 D92 1.05561 0.00000 0.00000 0.00005 0.00005 1.05567 D93 -1.09389 0.00000 0.00001 0.00005 0.00006 -1.09383 D94 3.07209 0.00000 0.00001 0.00005 0.00005 3.07214 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000211 0.001800 YES RMS Displacement 0.000051 0.001200 YES Predicted change in Energy=-2.085360D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5157 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3919 -DE/DX = 0.0 ! ! R3 R(1,7) 1.4717 -DE/DX = 0.0 ! ! R4 R(1,9) 1.0763 -DE/DX = 0.0 ! ! R5 R(2,10) 1.0834 -DE/DX = 0.0 ! ! R6 R(2,11) 1.0829 -DE/DX = 0.0 ! ! R7 R(2,12) 1.085 -DE/DX = 0.0 ! ! R8 R(3,13) 0.9485 -DE/DX = 0.0 ! ! R9 R(4,8) 1.3686 -DE/DX = 0.0 ! ! R10 R(4,14) 1.2871 -DE/DX = 0.0 ! ! R11 R(5,6) 1.3292 -DE/DX = 0.0 ! ! R12 R(5,14) 1.4407 -DE/DX = 0.0 ! ! R13 R(5,18) 1.3699 -DE/DX = 0.0 ! ! R14 R(6,7) 1.3676 -DE/DX = 0.0 ! ! R15 R(6,17) 1.0708 -DE/DX = 0.0 ! ! R16 R(7,8) 1.3976 -DE/DX = 0.0 ! ! R17 R(8,15) 1.2006 -DE/DX = 0.0 ! ! R18 R(14,16) 1.344 -DE/DX = 0.0 ! ! R19 R(16,19) 0.9954 -DE/DX = 0.0 ! ! R20 R(16,20) 1.3994 -DE/DX = 0.0 ! ! R21 R(18,21) 1.3592 -DE/DX = 0.0 ! ! R22 R(20,21) 1.3806 -DE/DX = 0.0 ! ! R23 R(20,23) 1.3934 -DE/DX = 0.0 ! ! R24 R(21,22) 1.3842 -DE/DX = 0.0 ! ! R25 R(22,24) 1.3788 -DE/DX = 0.0 ! ! R26 R(22,25) 1.0732 -DE/DX = 0.0 ! ! R27 R(23,26) 1.3842 -DE/DX = 0.0 ! ! R28 R(23,27) 1.3508 -DE/DX = 0.0 ! ! R29 R(24,26) 1.389 -DE/DX = 0.0 ! ! R30 R(24,28) 1.0744 -DE/DX = 0.0 ! ! R31 R(26,29) 1.0717 -DE/DX = 0.0 ! ! R32 R(27,30) 1.4107 -DE/DX = 0.0 ! ! R33 R(30,31) 1.5279 -DE/DX = 0.0 ! ! R34 R(30,32) 1.0847 -DE/DX = 0.0 ! ! R35 R(30,33) 1.0824 -DE/DX = 0.0 ! ! R36 R(31,34) 1.4495 -DE/DX = 0.0 ! ! R37 R(31,35) 1.0838 -DE/DX = 0.0 ! ! R38 R(31,36) 1.0835 -DE/DX = 0.0 ! ! R39 R(34,37) 1.0014 -DE/DX = 0.0 ! ! R40 R(34,38) 1.0014 -DE/DX = 0.0 ! ! A1 A(2,1,3) 108.0569 -DE/DX = 0.0 ! ! A2 A(2,1,7) 111.8478 -DE/DX = 0.0 ! ! A3 A(2,1,9) 110.2913 -DE/DX = 0.0 ! ! A4 A(3,1,7) 109.7146 -DE/DX = 0.0 ! ! A5 A(3,1,9) 111.4752 -DE/DX = 0.0 ! ! A6 A(7,1,9) 105.4842 -DE/DX = 0.0 ! ! A7 A(1,2,10) 109.6567 -DE/DX = 0.0 ! ! A8 A(1,2,11) 109.8332 -DE/DX = 0.0 ! ! A9 A(1,2,12) 110.6669 -DE/DX = 0.0 ! ! A10 A(10,2,11) 109.0761 -DE/DX = 0.0 ! ! A11 A(10,2,12) 108.4078 -DE/DX = 0.0 ! ! A12 A(11,2,12) 109.1665 -DE/DX = 0.0 ! ! A13 A(1,3,13) 109.623 -DE/DX = 0.0 ! ! A14 A(8,4,14) 120.702 -DE/DX = 0.0 ! ! A15 A(6,5,14) 116.63 -DE/DX = 0.0 ! ! A16 A(6,5,18) 121.3828 -DE/DX = 0.0 ! ! A17 A(14,5,18) 121.9866 -DE/DX = 0.0 ! ! A18 A(5,6,7) 120.5538 -DE/DX = 0.0 ! ! A19 A(5,6,17) 122.5067 -DE/DX = 0.0 ! ! A20 A(7,6,17) 116.9303 -DE/DX = 0.0 ! ! A21 A(1,7,6) 119.4576 -DE/DX = 0.0 ! ! A22 A(1,7,8) 118.8359 -DE/DX = 0.0 ! ! A23 A(6,7,8) 121.4648 -DE/DX = 0.0 ! ! A24 A(4,8,7) 117.365 -DE/DX = 0.0 ! ! A25 A(4,8,15) 123.081 -DE/DX = 0.0 ! ! A26 A(7,8,15) 119.5537 -DE/DX = 0.0 ! ! A27 A(4,14,5) 123.1459 -DE/DX = 0.0 ! ! A28 A(4,14,16) 120.0128 -DE/DX = 0.0 ! ! A29 A(5,14,16) 116.8407 -DE/DX = 0.0 ! ! A30 A(14,16,19) 118.5605 -DE/DX = 0.0 ! ! A31 A(14,16,20) 121.5944 -DE/DX = 0.0 ! ! A32 A(19,16,20) 119.7893 -DE/DX = 0.0 ! ! A33 A(5,18,21) 118.7865 -DE/DX = 0.0 ! ! A34 A(16,20,21) 119.7261 -DE/DX = 0.0 ! ! A35 A(16,20,23) 120.5291 -DE/DX = 0.0 ! ! A36 A(21,20,23) 119.7448 -DE/DX = 0.0 ! ! A37 A(18,21,20) 120.931 -DE/DX = 0.0 ! ! A38 A(18,21,22) 118.0611 -DE/DX = 0.0 ! ! A39 A(20,21,22) 121.0076 -DE/DX = 0.0 ! ! A40 A(21,22,24) 118.8146 -DE/DX = 0.0 ! ! A41 A(21,22,25) 119.1183 -DE/DX = 0.0 ! ! A42 A(24,22,25) 122.0668 -DE/DX = 0.0 ! ! A43 A(20,23,26) 119.7315 -DE/DX = 0.0 ! ! A44 A(20,23,27) 114.1463 -DE/DX = 0.0 ! ! A45 A(26,23,27) 126.1219 -DE/DX = 0.0 ! ! A46 A(22,24,26) 121.1587 -DE/DX = 0.0 ! ! A47 A(22,24,28) 119.6319 -DE/DX = 0.0 ! ! A48 A(26,24,28) 119.2091 -DE/DX = 0.0 ! ! A49 A(23,26,24) 119.5425 -DE/DX = 0.0 ! ! A50 A(23,26,29) 120.8943 -DE/DX = 0.0 ! ! A51 A(24,26,29) 119.5622 -DE/DX = 0.0 ! ! A52 A(23,27,30) 121.8596 -DE/DX = 0.0 ! ! A53 A(27,30,31) 112.2422 -DE/DX = 0.0 ! ! A54 A(27,30,32) 110.4676 -DE/DX = 0.0 ! ! A55 A(27,30,33) 105.0063 -DE/DX = 0.0 ! ! A56 A(31,30,32) 111.5576 -DE/DX = 0.0 ! ! A57 A(31,30,33) 109.7288 -DE/DX = 0.0 ! ! A58 A(32,30,33) 107.5262 -DE/DX = 0.0 ! ! A59 A(30,31,34) 113.9646 -DE/DX = 0.0 ! ! A60 A(30,31,35) 108.5489 -DE/DX = 0.0 ! ! A61 A(30,31,36) 110.2967 -DE/DX = 0.0 ! ! A62 A(34,31,35) 108.6823 -DE/DX = 0.0 ! ! A63 A(34,31,36) 108.4752 -DE/DX = 0.0 ! ! A64 A(35,31,36) 106.6068 -DE/DX = 0.0 ! ! A65 A(31,34,37) 112.0371 -DE/DX = 0.0 ! ! A66 A(31,34,38) 111.8651 -DE/DX = 0.0 ! ! A67 A(37,34,38) 107.8952 -DE/DX = 0.0 ! ! D1 D(3,1,2,10) 60.5753 -DE/DX = 0.0 ! ! D2 D(3,1,2,11) -179.5725 -DE/DX = 0.0 ! ! D3 D(3,1,2,12) -58.9705 -DE/DX = 0.0 ! ! D4 D(7,1,2,10) -178.5622 -DE/DX = 0.0 ! ! D5 D(7,1,2,11) -58.71 -DE/DX = 0.0 ! ! D6 D(7,1,2,12) 61.892 -DE/DX = 0.0 ! ! D7 D(9,1,2,10) -61.5033 -DE/DX = 0.0 ! ! D8 D(9,1,2,11) 58.3489 -DE/DX = 0.0 ! ! D9 D(9,1,2,12) 178.9509 -DE/DX = 0.0 ! ! D10 D(2,1,3,13) -165.2391 -DE/DX = 0.0 ! ! D11 D(7,1,3,13) 72.5784 -DE/DX = 0.0 ! ! D12 D(9,1,3,13) -43.8915 -DE/DX = 0.0 ! ! D13 D(2,1,7,6) -79.6787 -DE/DX = 0.0 ! ! D14 D(2,1,7,8) 94.7568 -DE/DX = 0.0 ! ! D15 D(3,1,7,6) 40.2163 -DE/DX = 0.0 ! ! D16 D(3,1,7,8) -145.3482 -DE/DX = 0.0 ! ! D17 D(9,1,7,6) 160.4024 -DE/DX = 0.0 ! ! D18 D(9,1,7,8) -25.162 -DE/DX = 0.0 ! ! D19 D(14,4,8,7) 3.4283 -DE/DX = 0.0 ! ! D20 D(14,4,8,15) -176.7868 -DE/DX = 0.0 ! ! D21 D(8,4,14,5) -0.5936 -DE/DX = 0.0 ! ! D22 D(8,4,14,16) 179.6898 -DE/DX = 0.0 ! ! D23 D(14,5,6,7) 0.3106 -DE/DX = 0.0 ! ! D24 D(14,5,6,17) -178.5542 -DE/DX = 0.0 ! ! D25 D(18,5,6,7) -179.9717 -DE/DX = 0.0 ! ! D26 D(18,5,6,17) 1.1635 -DE/DX = 0.0 ! ! D27 D(6,5,14,4) -1.376 -DE/DX = 0.0 ! ! D28 D(6,5,14,16) 178.349 -DE/DX = 0.0 ! ! D29 D(18,5,14,4) 178.9082 -DE/DX = 0.0 ! ! D30 D(18,5,14,16) -1.3669 -DE/DX = 0.0 ! ! D31 D(6,5,18,21) -175.7699 -DE/DX = 0.0 ! ! D32 D(14,5,18,21) 3.9326 -DE/DX = 0.0 ! ! D33 D(5,6,7,1) 176.9049 -DE/DX = 0.0 ! ! D34 D(5,6,7,8) 2.6202 -DE/DX = 0.0 ! ! D35 D(17,6,7,1) -4.1689 -DE/DX = 0.0 ! ! D36 D(17,6,7,8) -178.4536 -DE/DX = 0.0 ! ! D37 D(1,7,8,4) -178.8102 -DE/DX = 0.0 ! ! D38 D(1,7,8,15) 1.3971 -DE/DX = 0.0 ! ! D39 D(6,7,8,4) -4.4909 -DE/DX = 0.0 ! ! D40 D(6,7,8,15) 175.7164 -DE/DX = 0.0 ! ! D41 D(4,14,16,19) 0.7018 -DE/DX = 0.0 ! ! D42 D(4,14,16,20) 177.98 -DE/DX = 0.0 ! ! D43 D(5,14,16,19) -179.0323 -DE/DX = 0.0 ! ! D44 D(5,14,16,20) -1.754 -DE/DX = 0.0 ! ! D45 D(14,16,20,21) 2.2881 -DE/DX = 0.0 ! ! D46 D(14,16,20,23) -177.6157 -DE/DX = 0.0 ! ! D47 D(19,16,20,21) 179.5336 -DE/DX = 0.0 ! ! D48 D(19,16,20,23) -0.3702 -DE/DX = 0.0 ! ! D49 D(5,18,21,20) -3.3908 -DE/DX = 0.0 ! ! D50 D(5,18,21,22) 176.8202 -DE/DX = 0.0 ! ! D51 D(16,20,21,18) 0.3813 -DE/DX = 0.0 ! ! D52 D(16,20,21,22) -179.8359 -DE/DX = 0.0 ! ! D53 D(23,20,21,18) -179.7141 -DE/DX = 0.0 ! ! D54 D(23,20,21,22) 0.0686 -DE/DX = 0.0 ! ! D55 D(16,20,23,26) -179.9971 -DE/DX = 0.0 ! ! D56 D(16,20,23,27) 0.2135 -DE/DX = 0.0 ! ! D57 D(21,20,23,26) 0.0991 -DE/DX = 0.0 ! ! D58 D(21,20,23,27) -179.6903 -DE/DX = 0.0 ! ! D59 D(18,21,22,24) 179.6428 -DE/DX = 0.0 ! ! D60 D(18,21,22,25) -0.1644 -DE/DX = 0.0 ! ! D61 D(20,21,22,24) -0.146 -DE/DX = 0.0 ! ! D62 D(20,21,22,25) -179.9532 -DE/DX = 0.0 ! ! D63 D(21,22,24,26) 0.0572 -DE/DX = 0.0 ! ! D64 D(21,22,24,28) -179.7535 -DE/DX = 0.0 ! ! D65 D(25,22,24,26) 179.8584 -DE/DX = 0.0 ! ! D66 D(25,22,24,28) 0.0477 -DE/DX = 0.0 ! ! D67 D(20,23,26,24) -0.1856 -DE/DX = 0.0 ! ! D68 D(20,23,26,29) 179.4456 -DE/DX = 0.0 ! ! D69 D(27,23,26,24) 179.5765 -DE/DX = 0.0 ! ! D70 D(27,23,26,29) -0.7923 -DE/DX = 0.0 ! ! D71 D(20,23,27,30) 176.3759 -DE/DX = 0.0 ! ! D72 D(26,23,27,30) -3.3977 -DE/DX = 0.0 ! ! D73 D(22,24,26,23) 0.1081 -DE/DX = 0.0 ! ! D74 D(22,24,26,29) -179.5281 -DE/DX = 0.0 ! ! D75 D(28,24,26,23) 179.9196 -DE/DX = 0.0 ! ! D76 D(28,24,26,29) 0.2834 -DE/DX = 0.0 ! ! D77 D(23,27,30,31) 85.3718 -DE/DX = 0.0 ! ! D78 D(23,27,30,32) -39.8233 -DE/DX = 0.0 ! ! D79 D(23,27,30,33) -155.471 -DE/DX = 0.0 ! ! D80 D(27,30,31,34) 176.4987 -DE/DX = 0.0 ! ! D81 D(27,30,31,35) 55.2408 -DE/DX = 0.0 ! ! D82 D(27,30,31,36) -61.2158 -DE/DX = 0.0 ! ! D83 D(32,30,31,34) -58.9066 -DE/DX = 0.0 ! ! D84 D(32,30,31,35) 179.8355 -DE/DX = 0.0 ! ! D85 D(32,30,31,36) 63.379 -DE/DX = 0.0 ! ! D86 D(33,30,31,34) 60.1494 -DE/DX = 0.0 ! ! D87 D(33,30,31,35) -61.1085 -DE/DX = 0.0 ! ! D88 D(33,30,31,36) -177.565 -DE/DX = 0.0 ! ! D89 D(30,31,34,37) 60.6055 -DE/DX = 0.0 ! ! D90 D(30,31,34,38) -60.7015 -DE/DX = 0.0 ! ! D91 D(35,31,34,37) -178.2107 -DE/DX = 0.0 ! ! D92 D(35,31,34,38) 60.4822 -DE/DX = 0.0 ! ! D93 D(36,31,34,37) -62.6753 -DE/DX = 0.0 ! ! D94 D(36,31,34,38) 176.0177 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 6.972233 -5.641485 2.722140 2 6 0 6.964856 -5.690388 4.237010 3 8 0 6.582001 -6.890707 2.248245 4 7 0 5.703341 -2.398371 1.444126 5 6 0 3.873172 -3.924587 1.728741 6 6 0 4.721082 -4.863770 2.136016 7 7 0 6.062794 -4.607336 2.203118 8 6 0 6.580168 -3.344655 1.901136 9 1 0 7.949895 -5.371298 2.362175 10 1 0 7.663166 -6.444022 4.580709 11 1 0 7.257789 -4.727742 4.637101 12 1 0 5.977092 -5.944328 4.607128 13 1 0 6.793481 -6.961972 1.326353 14 6 0 4.444175 -2.652990 1.364746 15 8 0 7.753511 -3.135470 2.045509 16 7 0 3.594605 -1.711321 0.919821 17 1 0 4.401485 -5.849112 2.407308 18 8 0 2.526087 -4.162787 1.655601 19 1 0 3.963613 -0.827894 0.647357 20 6 0 2.225618 -1.965730 0.780751 21 6 0 1.716753 -3.194871 1.150045 22 6 0 0.367635 -3.476151 1.020665 23 6 0 1.372473 -0.989266 0.270757 24 6 0 -0.468798 -2.502804 0.516493 25 1 0 0.004568 -4.441359 1.317828 26 6 0 0.021020 -1.258616 0.140322 27 8 0 1.989727 0.165995 -0.059599 28 1 0 -1.518927 -2.705676 0.414189 29 1 0 -0.653264 -0.518297 -0.241411 30 6 0 1.294395 1.236442 -0.660308 31 6 0 0.616590 2.137153 0.371086 32 1 0 0.585338 0.864961 -1.392282 33 1 0 2.050561 1.797256 -1.194399 34 7 0 -0.042056 3.294905 -0.200646 35 1 0 1.365359 2.477099 1.077012 36 1 0 -0.112787 1.573605 0.940690 37 1 0 -0.766581 3.036516 -0.841789 38 1 0 0.601829 3.888072 -0.686744 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515676 0.000000 3 O 1.391910 2.354258 0.000000 4 N 3.709609 4.497666 4.647552 0.000000 5 C 3.679506 4.355224 4.050372 2.399971 0.000000 6 C 2.452767 3.183079 2.753923 2.742579 1.329244 7 N 1.471710 2.474558 2.342093 2.363218 2.342141 8 C 2.470464 3.332679 3.563001 1.368626 2.773782 9 H 1.076290 2.141758 2.047613 3.837723 4.371943 10 H 2.139096 1.083388 2.609375 5.481456 5.370785 11 H 2.140921 1.082853 3.292680 4.247043 4.534232 12 H 2.152951 1.084966 2.612638 4.759553 4.097676 13 H 1.929731 3.180914 0.948518 4.693478 4.232710 14 C 4.143030 4.881548 4.827952 1.287102 1.440658 15 O 2.710781 3.457203 3.938952 2.260127 3.972415 16 N 5.486612 6.180235 6.124972 2.278969 2.372867 17 H 2.598264 3.153391 2.421750 3.811845 2.107929 18 O 4.805442 5.357229 4.923740 3.640444 1.369936 19 H 6.043772 6.748104 6.795329 2.475458 3.281322 20 C 6.309558 6.948322 6.736988 3.566764 2.729512 21 C 6.006453 6.580239 6.207728 4.076001 2.348939 22 C 7.155725 7.666227 7.196144 5.459917 3.604338 23 C 7.681779 8.313029 8.116443 4.703062 4.122538 24 C 8.371687 8.902929 8.483303 6.242332 4.726914 25 H 7.208381 7.650315 7.080086 6.055227 3.924539 26 C 8.613634 9.200017 8.900014 5.940347 4.946670 27 O 8.141884 8.803975 8.729958 4.756900 4.845450 28 H 9.276066 9.772258 9.300714 7.301805 5.682298 29 H 9.652870 10.239264 9.957663 6.839747 5.997744 30 C 9.538589 10.203863 10.122698 6.089279 6.244507 31 C 10.316437 10.794269 10.982355 6.899089 7.013789 32 H 10.002736 10.740566 10.457714 6.699888 6.594725 33 H 9.741510 10.474508 10.385878 6.156939 6.678783 34 N 11.730387 12.228045 12.394429 8.253984 8.436385 35 H 10.002745 10.394605 10.786146 6.536289 6.906190 36 H 10.267843 10.664162 10.870808 7.060976 6.836593 37 H 12.161354 12.717239 12.731839 8.753473 8.751679 38 H 11.958888 12.509131 12.671176 8.371702 8.807604 6 7 8 9 10 6 C 0.000000 7 N 1.367645 0.000000 8 C 2.412277 1.397580 0.000000 9 H 3.276274 2.042080 2.489175 0.000000 10 H 4.138790 3.404049 4.237815 2.480896 0.000000 11 H 3.564943 2.714183 3.139683 2.463426 1.764405 12 H 2.975158 2.752119 3.800578 3.043046 1.758760 13 H 3.058243 2.616665 3.668905 2.222715 3.408146 14 C 2.357771 2.672501 2.308372 4.546882 5.922520 15 O 3.491538 2.247166 1.200556 2.266665 4.169163 16 N 3.561743 4.015683 3.541799 5.868933 7.235589 17 H 1.070813 2.084142 3.357852 3.580721 3.964361 18 O 2.353758 3.606340 4.143090 5.601557 6.336393 19 H 4.367855 4.594685 3.840886 6.282800 7.790946 20 C 4.057428 4.870844 4.703063 6.845886 8.003856 21 C 3.575382 4.689572 4.923350 6.712538 7.595148 22 C 4.703402 5.925589 6.275993 7.929811 8.643318 23 C 5.450152 6.230855 5.943574 8.175495 9.375653 24 C 5.927214 7.066502 7.232832 9.083457 9.908577 25 H 4.805556 6.124818 6.691900 8.067446 8.562195 26 C 6.250641 7.209166 7.104537 9.204230 10.247335 27 O 6.130217 6.670416 6.102565 8.488240 9.869787 28 H 6.823471 8.018669 8.259215 10.027900 10.753881 29 H 7.308823 8.234160 8.056137 10.214922 11.292921 30 C 7.534865 8.067625 7.448949 9.853594 11.270272 31 C 8.305104 8.860339 8.243515 10.682633 11.874836 32 H 7.897570 8.536711 8.031528 10.354882 11.798029 33 H 7.911549 8.286129 7.519237 9.941808 11.522668 34 N 9.731980 10.270962 9.610155 12.064096 13.307084 35 H 8.140683 8.574569 7.859150 10.324975 11.468421 36 H 8.138482 8.828111 8.361063 10.735881 11.747235 37 H 10.069572 10.693002 10.110277 12.527318 13.796548 38 H 10.076257 10.504541 9.733961 12.207618 13.577950 11 12 13 14 15 11 H 0.000000 12 H 1.766682 0.000000 13 H 4.020997 3.530662 0.000000 14 C 4.788458 4.867832 4.907957 0.000000 15 O 3.081789 4.196098 4.010107 3.412906 0.000000 16 N 6.027926 6.098429 6.161771 1.344049 4.537827 17 H 3.793142 2.707548 2.851065 3.362135 4.327913 18 O 5.621168 4.877996 5.114147 2.458280 5.341663 19 H 6.479080 6.775824 6.789412 2.019050 4.652211 20 C 6.915410 6.674127 6.791575 2.394864 5.790121 21 C 6.724012 6.136891 6.324185 2.789007 6.103100 22 C 7.881581 7.100748 7.316823 4.173028 7.464418 23 C 8.226671 8.034879 8.134792 3.660621 6.962297 24 C 9.034927 8.374180 8.560418 4.987925 8.387164 25 H 7.981781 6.982082 7.241748 4.786500 7.891830 26 C 9.199277 8.796764 8.933150 4.796644 8.181915 27 O 8.588373 8.661032 8.706598 3.999969 6.967952 28 H 9.947486 9.179320 9.383188 6.038619 9.424650 29 H 10.203141 9.844378 9.971602 5.755045 9.096893 30 C 9.959724 10.061660 10.069795 5.399041 8.255619 31 C 10.460937 10.582503 11.039049 6.211541 9.029944 32 H 10.590250 10.556057 10.353400 5.904896 8.899694 33 H 10.183184 10.440666 10.274900 5.664213 8.206853 34 N 11.876633 12.029475 12.420138 7.612764 10.352091 35 H 9.965175 10.229871 10.891408 5.989968 8.558470 36 H 10.377660 10.346435 10.986417 6.229754 9.234428 37 H 12.437543 12.482924 12.721052 8.024416 10.909714 38 H 12.119299 12.393331 12.653560 7.858609 10.389509 16 17 18 19 20 16 N 0.000000 17 H 4.470457 0.000000 18 O 2.773588 2.631705 0.000000 19 H 0.995413 5.338706 3.768892 0.000000 20 C 1.399354 4.739276 2.383842 2.081608 0.000000 21 C 2.404216 3.979132 1.359217 3.302068 1.380619 22 C 3.679420 4.881154 2.352345 4.481482 2.406456 23 C 2.424978 6.112108 3.649637 2.623332 1.393353 24 C 4.159371 6.204241 3.608663 4.740118 2.760101 25 H 4.527680 4.743587 2.559249 5.401916 3.369014 26 C 3.685522 6.737978 4.123789 3.998330 2.402168 27 O 2.656918 6.934242 4.686998 2.320308 2.303494 28 H 5.233795 6.993210 4.475088 5.799886 3.834514 29 H 4.562473 7.809211 5.195116 4.711827 3.380508 30 C 4.059197 8.322821 6.002680 3.618867 3.632868 31 C 4.896982 9.069292 6.707115 4.479999 4.426109 32 H 4.586800 8.606894 6.191473 4.294022 3.927518 33 H 4.377683 8.773031 6.623499 3.734066 4.253461 34 N 6.288326 10.495690 8.102973 5.810504 5.812036 35 H 4.747327 8.961782 6.765364 4.225933 4.535036 36 H 4.953376 8.810581 6.354600 4.740283 4.245069 37 H 6.683201 10.780534 8.301119 6.286967 6.050484 38 H 6.549119 10.900610 8.602655 5.943211 6.249579 21 22 23 24 25 21 C 0.000000 22 C 1.384188 0.000000 23 C 2.399244 2.785079 0.000000 24 C 2.378440 1.378845 2.396135 0.000000 25 H 2.124491 1.073196 3.858040 2.150397 0.000000 26 C 2.764802 2.410936 1.384192 1.389040 3.393618 27 O 3.582342 4.130785 1.350838 3.674060 5.202487 28 H 3.354164 2.126161 3.365536 1.074427 2.479958 29 H 3.836297 3.374015 2.141901 2.132303 4.272515 30 C 4.805444 5.088525 2.413867 4.298333 6.149317 31 C 5.499783 5.656246 3.218062 4.767432 6.674407 32 H 4.921967 4.971414 2.612170 4.012040 5.986570 33 H 5.525322 5.962179 3.220433 5.269235 7.029772 34 N 6.858204 6.892507 4.536213 5.857459 7.884016 35 H 5.683314 6.036541 3.558902 5.336455 7.055127 36 H 5.111693 5.073188 3.036958 4.113854 6.027918 37 H 6.997466 6.868043 4.692572 5.711189 7.821588 38 H 7.401684 7.563193 5.029824 6.590700 8.588042 26 27 28 29 30 26 C 0.000000 27 O 2.438296 0.000000 28 H 2.130827 4.558686 0.000000 29 H 1.071658 2.736185 2.442092 0.000000 30 C 2.913384 1.410742 4.960808 2.654799 0.000000 31 C 3.455315 2.440586 5.292947 3.006509 1.527898 32 H 2.678975 2.058374 4.521141 2.184500 1.084687 33 H 3.903699 1.988086 5.967009 3.685192 1.082383 34 N 4.566704 3.733378 6.210164 3.862090 2.496929 35 H 4.079241 2.650080 5.968216 3.845189 2.136011 36 H 2.946179 2.720755 4.535050 2.462830 2.158016 37 H 4.475826 4.055730 5.925899 3.606936 2.742412 38 H 5.244976 4.021620 7.013357 4.603224 2.740710 31 32 33 34 35 31 C 0.000000 32 H 2.174607 0.000000 33 H 2.150011 1.747916 0.000000 34 N 1.449511 2.778173 2.758540 0.000000 35 H 1.083766 3.050383 2.467994 2.069307 0.000000 36 H 1.083525 2.536201 3.047737 2.066525 1.737758 37 H 2.047702 2.616559 3.097804 1.001382 2.922313 38 H 2.045713 3.104394 2.593848 1.001363 2.384252 36 37 38 36 H 0.000000 37 H 2.396829 0.000000 38 H 2.918215 1.619177 0.000000 Stoichiometry C14H16N4O4 Framework group C1[X(C14H16N4O4)] Deg. of freedom 108 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.960821 -0.253466 0.015981 2 6 0 5.438348 -0.163602 -1.419696 3 8 0 5.395014 0.885987 0.687201 4 7 0 1.541030 -1.673005 0.242114 5 6 0 1.409722 0.709632 -0.014129 6 6 0 2.737027 0.780496 -0.025588 7 7 0 3.494781 -0.351041 0.100452 8 6 0 2.907486 -1.616052 0.190235 9 1 0 5.335602 -1.150101 0.478563 10 1 0 6.520591 -0.118911 -1.441670 11 1 0 5.108846 -1.034974 -1.971701 12 1 0 5.048808 0.729134 -1.897643 13 1 0 5.312724 0.755181 1.623045 14 6 0 0.834408 -0.601817 0.142745 15 8 0 3.605715 -2.592162 0.222196 16 7 0 -0.506869 -0.674497 0.189246 17 1 0 3.262983 1.709041 -0.113987 18 8 0 0.634276 1.831973 -0.139663 19 1 0 -0.931159 -1.566581 0.311764 20 6 0 -1.305849 0.472614 0.126336 21 6 0 -0.715343 1.710242 -0.033932 22 6 0 -1.479909 2.862436 -0.096114 23 6 0 -2.692251 0.375865 0.226146 24 6 0 -2.851151 2.756193 0.001980 25 1 0 -0.989294 3.808585 -0.222003 26 6 0 -3.466732 1.521299 0.161750 27 8 0 -3.148018 -0.885589 0.386694 28 1 0 -3.457550 3.641693 -0.048650 29 1 0 -4.535018 1.467628 0.227605 30 6 0 -4.517455 -1.163548 0.580533 31 6 0 -5.276462 -1.280543 -0.740335 32 1 0 -4.966068 -0.422858 1.233734 33 1 0 -4.539943 -2.112767 1.100179 34 7 0 -6.671088 -1.644964 -0.587697 35 1 0 -4.787448 -2.028162 -1.353915 36 1 0 -5.223422 -0.347264 -1.288243 37 1 0 -7.179240 -0.969738 -0.050467 38 1 0 -6.777243 -2.535526 -0.142325 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6806364 0.1273483 0.1107089 SCF density gives NOpUse= 1 NOpAll= 1. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: BldTbl: Degeneracy threshold= 1.00D-02 Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -20.62483 -20.61006 -20.58338 -20.50497 -15.61381 Alpha occ. eigenvalues -- -15.61182 -15.55654 -15.54314 -11.36570 -11.35292 Alpha occ. eigenvalues -- -11.32773 -11.32112 -11.31971 -11.30531 -11.30276 Alpha occ. eigenvalues -- -11.29929 -11.29150 -11.26249 -11.25079 -11.24273 Alpha occ. eigenvalues -- -11.23895 -11.21907 -1.46097 -1.43834 -1.41281 Alpha occ. eigenvalues -- -1.38858 -1.31860 -1.27593 -1.21107 -1.20076 Alpha occ. eigenvalues -- -1.16144 -1.08321 -1.04985 -1.03185 -1.00153 Alpha occ. eigenvalues -- -0.99086 -0.92467 -0.90281 -0.88486 -0.86578 Alpha occ. eigenvalues -- -0.83938 -0.80639 -0.78041 -0.77505 -0.74099 Alpha occ. eigenvalues -- -0.72289 -0.71135 -0.70226 -0.69168 -0.68544 Alpha occ. eigenvalues -- -0.67675 -0.66628 -0.65836 -0.64694 -0.63645 Alpha occ. eigenvalues -- -0.63325 -0.61509 -0.59990 -0.58975 -0.58313 Alpha occ. eigenvalues -- -0.57434 -0.56746 -0.56639 -0.55346 -0.54922 Alpha occ. eigenvalues -- -0.53662 -0.53243 -0.52753 -0.51370 -0.49757 Alpha occ. eigenvalues -- -0.49434 -0.49118 -0.46233 -0.43649 -0.41601 Alpha occ. eigenvalues -- -0.41193 -0.40146 -0.34575 -0.31316 -0.28978 Alpha virt. eigenvalues -- 0.10585 0.13953 0.14661 0.19597 0.20708 Alpha virt. eigenvalues -- 0.21839 0.23183 0.24668 0.25870 0.26382 Alpha virt. eigenvalues -- 0.27900 0.28447 0.28756 0.30493 0.31075 Alpha virt. eigenvalues -- 0.32142 0.32696 0.33000 0.33079 0.33341 Alpha virt. eigenvalues -- 0.34292 0.34941 0.36001 0.38526 0.39279 Alpha virt. eigenvalues -- 0.40399 0.41441 0.41741 0.42980 0.43639 Alpha virt. eigenvalues -- 0.44343 0.45917 0.46069 0.47037 0.48847 Alpha virt. eigenvalues -- 0.52373 0.52575 0.53678 0.56445 0.58292 Alpha virt. eigenvalues -- 0.59901 0.62299 0.63521 0.66759 0.68009 Alpha virt. eigenvalues -- 0.68271 0.70173 0.71983 0.72544 0.72824 Alpha virt. eigenvalues -- 0.73396 0.74337 0.75130 0.76169 0.76870 Alpha virt. eigenvalues -- 0.77954 0.78823 0.79694 0.80993 0.81323 Alpha virt. eigenvalues -- 0.82414 0.82738 0.83007 0.83939 0.85391 Alpha virt. eigenvalues -- 0.85800 0.86844 0.87127 0.88203 0.89338 Alpha virt. eigenvalues -- 0.90560 0.91127 0.92480 0.93172 0.95492 Alpha virt. eigenvalues -- 0.95648 0.96170 0.96582 0.98748 0.99760 Alpha virt. eigenvalues -- 1.02198 1.02723 1.04602 1.05089 1.06391 Alpha virt. eigenvalues -- 1.06793 1.07863 1.08499 1.09525 1.09958 Alpha virt. eigenvalues -- 1.11044 1.11580 1.12752 1.13205 1.13739 Alpha virt. eigenvalues -- 1.15092 1.15944 1.16448 1.16735 1.17889 Alpha virt. eigenvalues -- 1.18046 1.18750 1.20253 1.20695 1.21063 Alpha virt. eigenvalues -- 1.21950 1.22237 1.22480 1.23832 1.24243 Alpha virt. eigenvalues -- 1.25669 1.25860 1.26649 1.29188 1.29414 Alpha virt. eigenvalues -- 1.31614 1.33274 1.34360 1.35926 1.36559 Alpha virt. eigenvalues -- 1.37826 1.38611 1.38811 1.41401 1.42396 Alpha virt. eigenvalues -- 1.43702 1.44881 1.46835 1.47247 1.47832 Alpha virt. eigenvalues -- 1.50219 1.52031 1.53916 1.56285 1.56691 Alpha virt. eigenvalues -- 1.58999 1.61696 1.62895 1.63280 1.64392 Alpha virt. eigenvalues -- 1.66137 1.66780 1.68114 1.69286 1.70684 Alpha virt. eigenvalues -- 1.71650 1.72331 1.73310 1.74166 1.76080 Alpha virt. eigenvalues -- 1.77026 1.77471 1.81072 1.82984 1.87012 Alpha virt. eigenvalues -- 1.87604 1.89476 1.93527 1.94083 1.95963 Alpha virt. eigenvalues -- 1.97340 2.00388 2.01800 2.04236 2.06150 Alpha virt. eigenvalues -- 2.07257 2.07466 2.08292 2.10314 2.11052 Alpha virt. eigenvalues -- 2.12160 2.14084 2.14569 2.15507 2.16896 Alpha virt. eigenvalues -- 2.17416 2.18246 2.18985 2.21409 2.23206 Alpha virt. eigenvalues -- 2.23611 2.24811 2.25227 2.27296 2.27472 Alpha virt. eigenvalues -- 2.28813 2.30072 2.30644 2.32181 2.32836 Alpha virt. eigenvalues -- 2.33551 2.35345 2.36548 2.38875 2.40908 Alpha virt. eigenvalues -- 2.41906 2.42613 2.44087 2.45956 2.47458 Alpha virt. eigenvalues -- 2.48061 2.49717 2.51050 2.52053 2.52608 Alpha virt. eigenvalues -- 2.55775 2.57931 2.58944 2.60328 2.61217 Alpha virt. eigenvalues -- 2.62815 2.63800 2.64909 2.65601 2.67949 Alpha virt. eigenvalues -- 2.72220 2.72661 2.74124 2.76018 2.76541 Alpha virt. eigenvalues -- 2.77083 2.79751 2.79906 2.83094 2.84452 Alpha virt. eigenvalues -- 2.86058 2.88537 2.89611 2.91325 2.92425 Alpha virt. eigenvalues -- 2.94704 2.95830 2.96146 2.97587 2.99048 Alpha virt. eigenvalues -- 3.03338 3.03843 3.04454 3.06572 3.07896 Alpha virt. eigenvalues -- 3.09606 3.09768 3.11421 3.14353 3.15836 Alpha virt. eigenvalues -- 3.19540 3.21743 3.25263 3.27757 3.29709 Alpha virt. eigenvalues -- 3.36182 3.37653 3.40991 3.44516 3.47495 Alpha virt. eigenvalues -- 3.56370 3.66241 3.81310 3.94048 3.96157 Alpha virt. eigenvalues -- 4.19485 4.21944 4.43896 4.49550 4.50882 Alpha virt. eigenvalues -- 4.52131 4.53338 4.57273 4.64288 4.65651 Alpha virt. eigenvalues -- 4.71421 4.72720 4.76361 4.80450 4.83498 Alpha virt. eigenvalues -- 4.90348 4.97943 5.02743 5.09504 5.14373 Alpha virt. eigenvalues -- 5.27142 5.52876 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.613451 0.382044 0.222372 0.002640 0.000308 -0.024792 2 C 0.382044 5.126390 -0.066116 -0.000224 -0.000402 -0.003359 3 O 0.222372 -0.066116 8.407282 -0.000050 0.000889 0.004121 4 N 0.002640 -0.000224 -0.000050 7.136689 -0.054775 -0.016840 5 C 0.000308 -0.000402 0.000889 -0.054775 4.714738 0.666560 6 C -0.024792 -0.003359 0.004121 -0.016840 0.666560 4.766198 7 N 0.178152 -0.075425 -0.069033 -0.127544 -0.032500 0.250929 8 C -0.019952 0.000161 0.000759 0.421769 -0.008485 -0.036678 9 H 0.430273 -0.042396 -0.030764 0.000349 0.000109 0.004803 10 H -0.034743 0.386928 0.001826 0.000002 0.000002 -0.000101 11 H -0.034155 0.385894 0.002913 -0.000016 0.000012 0.000261 12 H -0.028795 0.382555 -0.000637 -0.000007 0.000164 0.002583 13 H -0.021092 0.006482 0.259418 -0.000001 -0.000231 -0.000575 14 C 0.000159 0.000052 -0.000003 0.531360 0.386915 -0.066888 15 O 0.000806 -0.001436 0.000183 -0.080656 0.000678 0.001007 16 N 0.000007 -0.000000 -0.000000 -0.093530 -0.082678 0.002890 17 H -0.003295 -0.000529 0.007893 -0.000543 -0.027764 0.379240 18 O -0.000019 0.000000 -0.000001 0.002882 0.189434 -0.045515 19 H -0.000000 0.000000 0.000000 0.005735 0.004303 -0.000067 20 C -0.000000 0.000000 0.000000 0.001383 0.007495 0.001200 21 C 0.000000 -0.000000 -0.000000 0.000438 -0.032463 0.000978 22 C -0.000000 -0.000000 0.000000 0.000005 0.000935 -0.000277 23 C -0.000000 0.000000 0.000000 -0.000068 0.000494 0.000006 24 C 0.000000 -0.000000 0.000000 -0.000000 0.000023 0.000005 25 H -0.000000 -0.000000 -0.000000 -0.000000 0.000120 0.000006 26 C -0.000000 -0.000000 -0.000000 0.000001 -0.000030 -0.000001 27 O 0.000000 -0.000000 -0.000000 -0.000005 -0.000036 0.000000 28 H -0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 29 H 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.000000 30 C 0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000000 31 C -0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000 32 H 0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.000000 33 H -0.000000 -0.000000 0.000000 0.000000 0.000000 0.000000 34 N 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000000 35 H -0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.000000 36 H 0.000000 -0.000000 0.000000 0.000000 0.000000 0.000000 37 H 0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000 38 H 0.000000 -0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.178152 -0.019952 0.430273 -0.034743 -0.034155 -0.028795 2 C -0.075425 0.000161 -0.042396 0.386928 0.385894 0.382555 3 O -0.069033 0.000759 -0.030764 0.001826 0.002913 -0.000637 4 N -0.127544 0.421769 0.000349 0.000002 -0.000016 -0.000007 5 C -0.032500 -0.008485 0.000109 0.000002 0.000012 0.000164 6 C 0.250929 -0.036678 0.004803 -0.000101 0.000261 0.002583 7 N 7.616195 0.258672 -0.053640 0.004703 -0.001170 -0.004802 8 C 0.258672 3.819624 -0.004378 0.000008 0.000960 -0.000029 9 H -0.053640 -0.004378 0.458120 -0.001540 -0.001439 0.003547 10 H 0.004703 0.000008 -0.001540 0.505609 -0.021314 -0.024127 11 H -0.001170 0.000960 -0.001439 -0.021314 0.497199 -0.024358 12 H -0.004802 -0.000029 0.003547 -0.024127 -0.024358 0.526917 13 H 0.003525 0.000228 -0.005603 -0.000232 -0.000176 -0.000188 14 C -0.005184 -0.042358 -0.000052 -0.000000 -0.000009 -0.000002 15 O -0.115640 0.628756 0.011561 -0.000010 0.002355 -0.000012 16 N -0.000249 0.001282 0.000000 0.000000 0.000000 -0.000000 17 H -0.034349 0.000648 0.000286 -0.000023 0.000001 0.000763 18 O 0.001698 0.000198 0.000000 0.000000 -0.000000 -0.000001 19 H 0.000030 0.000014 0.000000 -0.000000 0.000000 0.000000 20 C -0.000010 -0.000028 0.000000 -0.000000 -0.000000 0.000000 21 C -0.000001 0.000018 -0.000000 0.000000 0.000000 -0.000000 22 C 0.000002 0.000000 0.000000 -0.000000 0.000000 0.000000 23 C 0.000000 0.000001 0.000000 -0.000000 -0.000000 0.000000 24 C -0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000 25 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 26 C 0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 27 O 0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 28 H 0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.000000 29 H -0.000000 0.000000 0.000000 0.000000 0.000000 -0.000000 30 C -0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 31 C 0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.000000 32 H 0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000 33 H -0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 34 N -0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 35 H 0.000000 -0.000000 -0.000000 0.000000 0.000000 -0.000000 36 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000000 37 H 0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 38 H -0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C -0.021092 0.000159 0.000806 0.000007 -0.003295 -0.000019 2 C 0.006482 0.000052 -0.001436 -0.000000 -0.000529 0.000000 3 O 0.259418 -0.000003 0.000183 -0.000000 0.007893 -0.000001 4 N -0.000001 0.531360 -0.080656 -0.093530 -0.000543 0.002882 5 C -0.000231 0.386915 0.000678 -0.082678 -0.027764 0.189434 6 C -0.000575 -0.066888 0.001007 0.002890 0.379240 -0.045515 7 N 0.003525 -0.005184 -0.115640 -0.000249 -0.034349 0.001698 8 C 0.000228 -0.042358 0.628756 0.001282 0.000648 0.000198 9 H -0.005603 -0.000052 0.011561 0.000000 0.000286 0.000000 10 H -0.000232 -0.000000 -0.000010 0.000000 -0.000023 0.000000 11 H -0.000176 -0.000009 0.002355 0.000000 0.000001 -0.000000 12 H -0.000188 -0.000002 -0.000012 -0.000000 0.000763 -0.000001 13 H 0.308060 -0.000004 -0.000006 0.000000 -0.000473 0.000001 14 C -0.000004 4.250665 -0.000378 0.299345 0.003771 -0.029045 15 O -0.000006 -0.000378 8.186380 -0.000021 -0.000080 0.000000 16 N 0.000000 0.299345 -0.000021 7.430140 -0.000078 -0.012653 17 H -0.000473 0.003771 -0.000080 -0.000078 0.397123 0.000042 18 O 0.000001 -0.029045 0.000000 -0.012653 0.000042 8.489831 19 H 0.000000 -0.013816 -0.000014 0.315423 0.000002 -0.000363 20 C -0.000000 -0.039119 -0.000000 0.189487 0.000001 -0.052553 21 C -0.000000 -0.003567 0.000000 -0.057292 0.000091 0.227673 22 C -0.000000 0.000565 0.000000 0.004535 0.000004 -0.042433 23 C -0.000000 0.002417 -0.000000 -0.058752 -0.000000 0.004087 24 C 0.000000 -0.000044 -0.000000 -0.000289 0.000000 0.002553 25 H -0.000000 0.000001 0.000000 -0.000070 0.000007 0.000091 26 C 0.000000 -0.000045 0.000000 0.005843 0.000000 0.000059 27 O 0.000000 0.000023 -0.000000 -0.009637 0.000000 -0.000010 28 H 0.000000 0.000000 -0.000000 0.000002 -0.000000 -0.000047 29 H -0.000000 0.000001 0.000000 -0.000065 0.000000 0.000001 30 C 0.000000 0.000003 -0.000000 -0.000044 -0.000000 0.000000 31 C 0.000000 0.000000 -0.000000 -0.000008 -0.000000 -0.000000 32 H -0.000000 0.000001 -0.000000 0.000007 -0.000000 0.000000 33 H -0.000000 -0.000002 0.000000 -0.000015 0.000000 -0.000000 34 N 0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000 35 H -0.000000 0.000000 0.000000 0.000002 0.000000 0.000000 36 H -0.000000 -0.000000 -0.000000 -0.000001 0.000000 0.000000 37 H -0.000000 -0.000000 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0.000000 0.000000 -0.000000 -0.000000 16 N 0.315423 0.189487 -0.057292 0.004535 -0.058752 -0.000289 17 H 0.000002 0.000001 0.000091 0.000004 -0.000000 0.000000 18 O -0.000363 -0.052553 0.227673 -0.042433 0.004087 0.002553 19 H 0.270106 -0.018998 0.001573 -0.000044 -0.005113 -0.000022 20 C -0.018998 4.735357 0.552751 -0.052944 0.565015 -0.027449 21 C 0.001573 0.552751 4.422069 0.582505 -0.017432 -0.039668 22 C -0.000044 -0.052944 0.582505 4.951981 -0.031470 0.550470 23 C -0.005113 0.565015 -0.017432 -0.031470 4.404769 -0.030068 24 C -0.000022 -0.027449 -0.039668 0.550470 -0.030068 4.882035 25 H 0.000002 0.003125 -0.028069 0.375213 0.000201 -0.025566 26 C 0.000306 -0.059374 -0.034220 -0.052902 0.537306 0.517157 27 O 0.010126 -0.054396 0.002198 0.000073 0.250909 0.003274 28 H 0.000000 0.000491 0.001590 -0.025355 0.001097 0.382172 29 H -0.000005 0.001634 0.000525 0.002028 -0.030577 -0.023329 30 C -0.000340 0.001930 -0.000016 -0.000004 -0.037290 -0.000083 31 C 0.000015 -0.000191 0.000002 0.000000 -0.002585 -0.000007 32 H 0.000035 -0.000454 -0.000017 -0.000004 -0.002831 -0.000280 33 H -0.000048 0.000268 0.000003 -0.000000 0.002455 0.000010 34 N -0.000000 0.000003 -0.000000 0.000000 0.000082 0.000000 35 H 0.000012 -0.000074 -0.000000 0.000000 0.000179 -0.000002 36 H -0.000001 0.000116 -0.000006 -0.000003 0.001981 0.000131 37 H 0.000000 -0.000000 -0.000000 0.000000 0.000002 -0.000000 38 H 0.000000 0.000000 -0.000000 0.000000 0.000007 0.000000 25 26 27 28 29 30 1 C -0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000000 2 C -0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000000 3 O -0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 4 N -0.000000 0.000001 -0.000005 0.000000 -0.000000 -0.000000 5 C 0.000120 -0.000030 -0.000036 -0.000000 -0.000000 0.000000 6 C 0.000006 -0.000001 0.000000 -0.000000 0.000000 -0.000000 7 N 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 8 C 0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000000 9 H 0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 11 H 0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000000 12 H 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.000000 13 H -0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000 14 C 0.000001 -0.000045 0.000023 0.000000 0.000001 0.000003 15 O 0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000000 16 N -0.000070 0.005843 -0.009637 0.000002 -0.000065 -0.000044 17 H 0.000007 0.000000 0.000000 -0.000000 0.000000 -0.000000 18 O 0.000091 0.000059 -0.000010 -0.000047 0.000001 0.000000 19 H 0.000002 0.000306 0.010126 0.000000 -0.000005 -0.000340 20 C 0.003125 -0.059374 -0.054396 0.000491 0.001634 0.001930 21 C -0.028069 -0.034220 0.002198 0.001590 0.000525 -0.000016 22 C 0.375213 -0.052902 0.000073 -0.025355 0.002028 -0.000004 23 C 0.000201 0.537306 0.250909 0.001097 -0.030577 -0.037290 24 C -0.025566 0.517157 0.003274 0.382172 -0.023329 -0.000083 25 H 0.447077 0.002543 0.000001 -0.001721 -0.000103 -0.000000 26 C 0.002543 5.073463 -0.060913 -0.027319 0.380600 -0.002308 27 O 0.000001 -0.060913 8.510722 -0.000037 -0.003367 0.156442 28 H -0.001721 -0.027319 -0.000037 0.457198 -0.001462 -0.000003 29 H -0.000103 0.380600 -0.003367 -0.001462 0.463241 0.000114 30 C -0.000000 -0.002308 0.156442 -0.000003 0.000114 4.923825 31 C 0.000000 -0.002236 -0.036550 0.000000 -0.000993 0.349459 32 H 0.000000 0.002434 -0.034551 0.000004 -0.000243 0.389373 33 H -0.000000 0.000019 -0.033052 -0.000000 0.000083 0.405075 34 N -0.000000 -0.000044 0.002889 -0.000000 0.000142 -0.066959 35 H -0.000000 0.000063 0.003216 0.000000 0.000010 -0.049979 36 H -0.000000 0.000581 0.001156 -0.000002 0.000577 -0.048562 37 H 0.000000 -0.000002 -0.000011 -0.000000 0.000059 -0.001823 38 H 0.000000 -0.000004 0.000004 -0.000000 -0.000001 -0.001374 31 32 33 34 35 36 1 C -0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000000 2 C 0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 3 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 N -0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000000 5 C -0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000000 6 C -0.000000 -0.000000 0.000000 -0.000000 -0.000000 0.000000 7 N 0.000000 0.000000 -0.000000 -0.000000 0.000000 0.000000 8 C -0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000000 9 H 0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000000 10 H -0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H -0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H -0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 13 H 0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 14 C 0.000000 0.000001 -0.000002 0.000000 0.000000 -0.000000 15 O -0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000 16 N -0.000008 0.000007 -0.000015 0.000000 0.000002 -0.000001 17 H -0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000000 18 O -0.000000 0.000000 -0.000000 0.000000 0.000000 0.000000 19 H 0.000015 0.000035 -0.000048 -0.000000 0.000012 -0.000001 20 C -0.000191 -0.000454 0.000268 0.000003 -0.000074 0.000116 21 C 0.000002 -0.000017 0.000003 -0.000000 -0.000000 -0.000006 22 C 0.000000 -0.000004 -0.000000 0.000000 0.000000 -0.000003 23 C -0.002585 -0.002831 0.002455 0.000082 0.000179 0.001981 24 C -0.000007 -0.000280 0.000010 0.000000 -0.000002 0.000131 25 H 0.000000 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 26 C -0.002236 0.002434 0.000019 -0.000044 0.000063 0.000581 27 O -0.036550 -0.034551 -0.033052 0.002889 0.003216 0.001156 28 H 0.000000 0.000004 -0.000000 -0.000000 0.000000 -0.000002 29 H -0.000993 -0.000243 0.000083 0.000142 0.000010 0.000577 30 C 0.349459 0.389373 0.405075 -0.066959 -0.049979 -0.048562 31 C 4.945677 -0.051862 -0.044861 0.271101 0.403243 0.405777 32 H -0.051862 0.561630 -0.030656 0.004552 0.004593 -0.003435 33 H -0.044861 -0.030656 0.510095 0.003373 -0.003619 0.003832 34 N 0.271101 0.004552 0.003373 7.029644 -0.036546 -0.037918 35 H 0.403243 0.004593 -0.003619 -0.036546 0.515332 -0.025730 36 H 0.405777 -0.003435 0.003832 -0.037918 -0.025730 0.517568 37 H -0.038933 0.002694 -0.000048 0.334323 0.004718 -0.003272 38 H -0.039529 -0.000051 0.002813 0.335355 -0.003585 0.004747 37 38 1 C 0.000000 0.000000 2 C 0.000000 -0.000000 3 O 0.000000 0.000000 4 N -0.000000 0.000000 5 C -0.000000 0.000000 6 C -0.000000 0.000000 7 N 0.000000 -0.000000 8 C -0.000000 0.000000 9 H -0.000000 0.000000 10 H 0.000000 0.000000 11 H -0.000000 0.000000 12 H -0.000000 0.000000 13 H -0.000000 -0.000000 14 C -0.000000 -0.000000 15 O -0.000000 0.000000 16 N -0.000000 -0.000000 17 H -0.000000 0.000000 18 O 0.000000 -0.000000 19 H 0.000000 0.000000 20 C -0.000000 0.000000 21 C -0.000000 -0.000000 22 C 0.000000 0.000000 23 C 0.000002 0.000007 24 C -0.000000 0.000000 25 H 0.000000 0.000000 26 C -0.000002 -0.000004 27 O -0.000011 0.000004 28 H -0.000000 -0.000000 29 H 0.000059 -0.000001 30 C -0.001823 -0.001374 31 C -0.038933 -0.039529 32 H 0.002694 -0.000051 33 H -0.000048 0.002813 34 N 0.334323 0.335355 35 H 0.004718 -0.003585 36 H -0.003272 0.004747 37 H 0.393462 -0.027533 38 H -0.027533 0.389399 Mulliken charges: 1 1 C 0.336629 2 C -0.480620 3 O -0.741053 4 N -0.728994 5 C 0.266186 6 C 0.114307 7 N -0.794361 8 C 0.978812 9 H 0.230763 10 H 0.183013 11 H 0.193043 12 H 0.166429 13 H 0.450867 14 C 0.725237 15 O -0.633475 16 N -0.933582 17 H 0.277262 18 O -0.735910 19 H 0.431151 20 C 0.245333 21 C 0.420337 22 C -0.262880 23 C 0.445178 24 C -0.191023 25 H 0.227140 26 C -0.280976 27 O -0.708466 28 H 0.213390 29 H 0.211131 30 C -0.017436 31 C -0.157519 32 H 0.159059 33 H 0.184274 34 N -0.839997 35 H 0.188166 36 H 0.182465 37 H 0.336365 38 H 0.339753 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.567392 2 C 0.061865 3 O -0.290186 4 N -0.728994 5 C 0.266186 6 C 0.391569 7 N -0.794361 8 C 0.978812 14 C 0.725237 15 O -0.633475 16 N -0.502430 18 O -0.735910 20 C 0.245333 21 C 0.420337 22 C -0.035740 23 C 0.445178 24 C 0.022367 26 C -0.069845 27 O -0.708466 30 C 0.325898 31 C 0.213112 34 N -0.163879 DipInt: DoE/N= T F RetVal/Mat= T F Init=T NMatP= 1 IDeriv=0 Min/MaxMlt= 0 4 Entering OneElI... OneElI was handed 2147146771 working-precision words. Multipole integrals L=0 to 4 MinM= 0 MaxM= 0. Requested accuracy = 0.1000D-12 PrtBox: NBox= 1 Levels= 1 BoxLen= 35.86 SMaxX= 25.89 Shift= 13.566798 4.898476 3.725975 Box 1 Number 0 centers from 1 to 120: ShPair: Thresh= 1.00D-13 NBox= 1 BxSize= 3.59D+01 RnKept= 2.13D+01 NSMCal= 7260 NSMKep= 4961 PrmmSu-InSpLW: IPartL= 0 NPrtUS= 1 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 0 NThAct= 1. PrsmSu: NPrtUS= 1 ThrOK=F IAlg=1 NPAlg=1 LenDen= 0 ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 0. Prism: IPart= 0 DynPar=F LinDyn=F Incr= 49. PRISM was handed 2146687071 working-precision words and 4961 shell-pairs IPart= 0 NShTot= 4961 NBatch= 63 AvBLen= 78.7 PrsmSu-ThDecC: IPartSL= 0 0 NPrtUSL= 1 1 IThBeg= 0 IThEnd= 0 CPU= -1 GPU= -1 NThAct= 1. PrSmSu: NxtVal= 50. Electronic moments (au): -160.00000000 -1.63055119 1.55476824 0.74092923 -7728.41848308 -1395.56850031 -258.67685506 8.54661264 -7.12887957 -0.97319848 5136.80055040 -1216.05856093 229.61236009 1892.28637124 7197.12933721 2503.59893933 -451.48967343 120.74422356 -6.69493741 341.92021221 -725032.21152624 -29806.64257434 -1871.95768073 -68519.06228912 -8626.36427172 12162.62205620 603.56267972 1723.44379824 -210.75905382 -56751.43731207 -20490.60525351 -1601.57126065 -7244.86285201 -2217.89658366 -1221.14661767 Electronic spatial extent (au): = 9382.6638 DipInt: DoE/N= F T RetVal/Mat= T F Init=T NMatP= 1 IDeriv=0 Min/MaxMlt= 0 4 Nuclear moments (au): 160.00000000 -0.00000000 -0.00000000 -0.00000000 7644.76336665 1293.37626046 164.04933562 -0.00000000 0.00000000 0.00000000 -5185.66958731 1275.62540259 -208.55934831 -2008.26624096 -7164.71826011 -2358.40838755 519.83676326 -128.39837852 6.05670049 -303.65675104 698967.88094111 25026.13316651 1008.07082064 68360.84836858 7212.99328584 -11602.04458694 -626.99626629 -1603.82425026 214.35280783 51304.66332052 15916.37581562 605.25389623 6911.92370369 2108.84979866 1260.16866953 Total moments (au): -0.00000000 -1.63055119 1.55476824 0.74092923 -83.65511644 -102.19223984 -94.62751944 8.54661264 -7.12887957 -0.97319848 -48.86903691 59.56684166 21.05301179 -115.97986972 32.41107711 145.19055178 68.34708983 -7.65415496 -0.63823691 38.26346117 -26064.33058513 -4780.50940783 -863.88686010 -158.21392053 -1413.37098589 560.57746926 -23.43358657 119.61954799 3.59375401 -5446.77399155 -4574.22943789 -996.31736442 -332.93914831 -109.04678500 39.02205186 Traceless Quadrup. (au): 9.83650881 -8.70061460 -1.13589420 8.54661264 -7.12887957 -0.97319848 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.1444 Y= 3.9518 Z= 1.8833 Tot= 6.0283 Quadrupole moment (field-independent basis, Debye-Ang): XX= -112.5190 YY= -137.4521 ZZ= -127.2773 XY= 11.4955 XZ= -9.5886 YZ= -1.3090 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 13.2304 YY= -11.7026 ZZ= -1.5278 XY= 11.4955 XZ= -9.5886 YZ= -1.3090 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -34.7831 YYY= 42.3974 ZZZ= 14.9847 XYY= -82.5500 XXY= 23.0690 XXZ= 103.3410 XZZ= 48.6468 YZZ= -5.4479 YYZ= -0.4543 XYZ= 27.2345 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -9817.0767 YYYY= -1800.5691 ZZZZ= -325.3812 XXXY= -59.5909 XXXZ= -532.3433 YYYX= 211.1404 YYYZ= -8.8262 ZZZX= 45.0545 ZZZY= 1.3536 XXYY= -2051.5163 XXZZ= -1722.8741 YYZZ= -375.2609 XXYZ= -125.4008 YYXZ= -41.0722 ZZXY= 14.6976 N-N= 1.790061699745D+03 E-N=-6.055577382658D+03 KE= 1.055232698213D+03 Entering OneElI... OneElI was handed 2147211124 working-precision words. Calculate electrostatic properties NBasis = 362 MinDer = 0 MaxDer = 0 NGrid = 38 NMatD = 1 Requested accuracy = 0.1000D-12 PrtBox: NBox= 1 Levels= 1 BoxLen= 29.89 SMaxX= 25.89 Shift= 13.566798 4.898476 3.725975 Box 1 Number 0 centers from 1 to 120: ShPair: Thresh= 1.00D-13 NBox= 1 BxSize= 2.99D+01 RnKept= 1.80D+01 NSMCal= 7260 NSMKep= 4334 PrmmSu-InSpLW: IPartL= 0 NPrtUS= 12 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 11 NThAct= 12. PrsmSu: NPrtUS= 12 ThrOK=T IAlg=1 NPAlg=1 LenDen= 0 ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 11. Prism: IPart= 0 DynPar=F LinDyn=F Incr= 137. PRISM was handed 178777897 working-precision words and 4334 shell-pairs PRISM was handed 178777897 working-precision words and 4334 shell-pairs PRISM was handed 178777897 working-precision words and 4334 shell-pairs PRISM was handed 178777897 working-precision words and 4334 shell-pairs PRISM was handed 178777897 working-precision words and 4334 shell-pairs PRISM was handed 178777897 working-precision words and 4334 shell-pairs PRISM was handed 178777897 working-precision words and 4334 shell-pairs PRISM was handed 178777897 working-precision words and 4334 shell-pairs PRISM was handed 178777897 working-precision words and 4334 shell-pairs PRISM was handed 178777897 working-precision words and 4334 shell-pairs PRISM was handed 178777897 working-precision words and 4334 shell-pairs PRISM was handed 178777897 working-precision words and 4334 shell-pairs IPart= 11 NShTot= 13034 NBatch= 343 AvBLen= 38.0 PrsmSu-ThDecC: IPartSL= 11 0 NPrtUSL= 12 1 IThBeg= 0 IThEnd= 11 CPU= -1 GPU= -1 NThAct= 12. IPart= 5 NShTot= 13642 NBatch= 359 AvBLen= 38.0 PrsmSu-ThDecC: IPartSL= 5 0 NPrtUSL= 12 1 IThBeg= 0 IThEnd= 11 CPU= -1 GPU= -1 NThAct= 11. IPart= 0 NShTot= 14630 NBatch= 385 AvBLen= 38.0 PrsmSu-ThDecC: IPartSL= 0 0 NPrtUSL= 12 1 IThBeg= 0 IThEnd= 11 CPU= -1 GPU= -1 NThAct= 10. IPart= 6 NShTot= 13566 NBatch= 357 AvBLen= 38.0 PrsmSu-ThDecC: IPartSL= 6 0 NPrtUSL= 12 1 IThBeg= 0 IThEnd= 11 CPU= -1 GPU= -1 NThAct= 9. IPart= 10 NShTot= 13186 NBatch= 347 AvBLen= 38.0 PrsmSu-ThDecC: IPartSL= 10 0 NPrtUSL= 12 1 IThBeg= 0 IThEnd= 11 CPU= -1 GPU= -1 NThAct= 8. IPart= 4 NShTot= 13832 NBatch= 364 AvBLen= 38.0 PrsmSu-ThDecC: IPartSL= 4 0 NPrtUSL= 12 1 IThBeg= 0 IThEnd= 11 CPU= -1 GPU= -1 NThAct= 7. IPart= 9 NShTot= 13376 NBatch= 352 AvBLen= 38.0 PrsmSu-ThDecC: IPartSL= 9 0 NPrtUSL= 12 1 IThBeg= 0 IThEnd= 11 CPU= -1 GPU= -1 NThAct= 6. IPart= 7 NShTot= 13490 NBatch= 355 AvBLen= 38.0 PrsmSu-ThDecC: IPartSL= 7 0 NPrtUSL= 12 1 IThBeg= 0 IThEnd= 11 CPU= -1 GPU= -1 NThAct= 5. IPart= 3 NShTot= 13908 NBatch= 366 AvBLen= 38.0 PrsmSu-ThDecC: IPartSL= 3 0 NPrtUSL= 12 1 IThBeg= 0 IThEnd= 11 CPU= -1 GPU= -1 NThAct= 4. IPart= 1 NShTot= 14364 NBatch= 378 AvBLen= 38.0 PrsmSu-ThDecC: IPartSL= 1 0 NPrtUSL= 12 1 IThBeg= 0 IThEnd= 11 CPU= -1 GPU= -1 NThAct= 3. IPart= 2 NShTot= 14174 NBatch= 373 AvBLen= 38.0 PrsmSu-ThDecC: IPartSL= 2 0 NPrtUSL= 12 1 IThBeg= 0 IThEnd= 11 CPU= -1 GPU= -1 NThAct= 2. IPart= 8 NShTot= 13490 NBatch= 355 AvBLen= 38.0 PrsmSu-ThDecC: IPartSL= 8 0 NPrtUSL= 12 1 IThBeg= 0 IThEnd= 11 CPU= -1 GPU= -1 NThAct= 1. PrSmSu: NxtVal= 1645. -------------------------------------------------------- Center ---- EFG at Nuclei ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.238042 0.030898 0.207144 2 Atom 0.021531 0.027575 -0.049106 3 Atom 1.478424 -0.107676 -1.370748 4 Atom -0.359322 0.518510 -0.159188 5 Atom 0.092752 -0.183430 0.090678 6 Atom 0.243506 0.091128 -0.334633 7 Atom -0.407966 -0.437932 0.845897 8 Atom 0.254786 0.181764 -0.436549 9 Atom 0.085438 -0.149438 0.064000 10 Atom -0.314531 0.162952 0.151579 11 Atom 0.115280 -0.144147 0.028867 12 Atom 0.096002 -0.159120 0.063119 13 Atom 0.275755 0.222584 -0.498340 14 Atom 0.157769 0.327320 -0.485090 15 Atom 0.716013 -0.140170 -0.575843 16 Atom -0.527467 -0.433838 0.961305 17 Atom 0.042364 -0.210001 0.167637 18 Atom -1.498535 -0.130260 1.628795 19 Atom 0.068957 -0.310092 0.241135 20 Atom 0.101365 -0.033910 -0.067454 21 Atom -0.210943 0.366532 -0.155589 22 Atom 0.144091 0.066543 -0.210634 23 Atom 0.239312 -0.050367 -0.188944 24 Atom 0.184947 0.151200 -0.336148 25 Atom 0.053285 -0.226676 0.173391 26 Atom 0.072858 0.106092 -0.178950 27 Atom -0.813124 -0.693487 1.506611 28 Atom -0.000975 -0.174206 0.175181 29 Atom -0.333299 0.148992 0.184307 30 Atom -0.379635 0.181863 0.197772 31 Atom -0.152763 0.115351 0.037412 32 Atom 0.062526 -0.061104 -0.001421 33 Atom 0.142229 -0.199317 0.057088 34 Atom -0.337992 -0.494011 0.832002 35 Atom 0.054916 -0.065580 0.010664 36 Atom 0.148370 -0.190259 0.041889 37 Atom 0.045135 -0.098074 0.052939 38 Atom 0.187149 -0.298000 0.110851 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.157563 -0.049344 -0.264824 2 Atom 0.005769 0.027089 0.023273 3 Atom -0.747002 -0.194629 -0.707254 4 Atom 0.548276 -0.050567 -0.080022 5 Atom 0.223382 -0.028248 0.028608 6 Atom 0.134265 -0.021058 -0.034933 7 Atom 0.076860 0.040772 0.140996 8 Atom -0.161537 -0.008289 -0.030622 9 Atom 0.137579 -0.073703 0.160911 10 Atom -0.018529 0.010277 0.003165 11 Atom -0.117311 -0.069725 -0.193952 12 Atom 0.144213 -0.068860 0.170468 13 Atom -0.028902 0.064557 0.100123 14 Atom -0.051434 -0.013935 -0.094216 15 Atom 1.185784 -0.138454 -0.095646 16 Atom 0.079787 0.057324 0.135829 17 Atom -0.198737 0.022928 0.037212 18 Atom 0.865770 0.072018 0.238821 19 Atom -0.230350 0.034983 0.075054 20 Atom 0.170769 -0.031253 -0.018454 21 Atom -0.080921 0.013796 -0.046172 22 Atom 0.016973 -0.024032 -0.030039 23 Atom -0.218180 -0.008718 -0.004855 24 Atom 0.013638 -0.034676 -0.049599 25 Atom -0.193816 0.027482 0.052928 26 Atom 0.028501 -0.016022 -0.027252 27 Atom -1.063452 0.405935 0.313329 28 Atom 0.224973 -0.011375 0.020923 29 Atom -0.026894 0.032031 0.005287 30 Atom -0.151421 0.126725 0.023433 31 Atom -0.079923 0.009633 0.005697 32 Atom 0.123858 0.115340 -0.189057 33 Atom -0.014794 0.005657 0.196570 34 Atom 0.003389 0.619339 0.077229 35 Atom 0.142851 0.117338 -0.181688 36 Atom -0.022392 0.009337 0.200920 37 Atom 0.204018 0.197480 -0.231740 38 Atom -0.047622 0.053425 0.260661 -------------------------------------------------------- --------------------------------------------------------------------------------- Nuclear Quadrupole Coupling Constant in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.6230 2.992 1.068 0.998 0.9018 -0.4315 0.0239 4 N(14) Bbb -0.1682 0.808 0.288 0.270 0.0211 0.0991 0.9949 Bcc 0.7912 -3.800 -1.356 -1.268 0.4316 0.8967 -0.0985 Baa -0.5067 2.434 0.868 0.812 -0.5960 0.8003 -0.0655 7 N(14) Bbb -0.3564 1.712 0.611 0.571 0.8021 0.5894 -0.0963 Bcc 0.8631 -4.145 -1.479 -1.383 0.0385 0.1099 0.9932 Baa -0.5734 2.754 0.983 0.919 0.8628 -0.5055 0.0125 16 N(14) Bbb -0.4038 1.939 0.692 0.647 0.5038 0.8572 -0.1065 Bcc 0.9772 -4.693 -1.675 -1.565 0.0431 0.0981 0.9942 Baa -0.6115 2.937 1.048 0.980 0.8891 0.2333 -0.3939 34 N(14) Bbb -0.4907 2.357 0.841 0.786 -0.2319 0.9714 0.0519 Bcc 1.1022 -5.294 -1.889 -1.766 0.3947 0.0452 0.9177 --------------------------------------------------------------------------------- No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Wed May 1 04:21:04 2024, MaxMem= 2147483648 cpu: 4.1 elap: 0.4 FitSet: NAtFit= 38 NAtPot= 38 NAtFrz= 0 MDM= 42 TotChg= 0.00000 Merz-Kollman atomic radii used. Atom Element Radius 1 6 1.50 2 6 1.50 3 8 1.40 4 7 1.50 5 6 1.50 6 6 1.50 7 7 1.50 8 6 1.50 9 1 1.20 10 1 1.20 11 1 1.20 12 1 1.20 13 1 1.20 14 6 1.50 15 8 1.40 16 7 1.50 17 1 1.20 18 8 1.40 19 1 1.20 20 6 1.50 21 6 1.50 22 6 1.50 23 6 1.50 24 6 1.50 25 1 1.20 26 6 1.50 27 8 1.40 28 1 1.20 29 1 1.20 30 6 1.50 31 6 1.50 32 1 1.20 33 1 1.20 34 7 1.50 35 1 1.20 36 1 1.20 37 1 1.20 38 1 1.20 Generate VDW surfaces: Layer= 4 Dens= 6 Start= 1.400 Inc= 0.200 ********************************************************************** Electrostatic Properties Using The SCF Density ********************************************************************** Atomic Center 1 is at 4.960821 -0.253466 0.015981 Atomic Center 2 is at 5.438348 -0.163602 -1.419696 Atomic Center 3 is at 5.395014 0.885987 0.687201 Atomic Center 4 is at 1.541030 -1.673005 0.242114 Atomic Center 5 is at 1.409722 0.709632 -0.014129 Atomic Center 6 is at 2.737027 0.780496 -0.025588 Atomic Center 7 is at 3.494781 -0.351041 0.100452 Atomic Center 8 is at 2.907486 -1.616052 0.190235 Atomic Center 9 is at 5.335602 -1.150101 0.478563 Atomic Center 10 is at 6.520591 -0.118911 -1.441670 Atomic Center 11 is at 5.108846 -1.034974 -1.971701 Atomic Center 12 is at 5.048808 0.729134 -1.897643 Atomic Center 13 is at 5.312724 0.755181 1.623045 Atomic Center 14 is at 0.834408 -0.601817 0.142745 Atomic Center 15 is at 3.605715 -2.592162 0.222196 Atomic Center 16 is at -0.506869 -0.674497 0.189246 Atomic Center 17 is at 3.262983 1.709041 -0.113987 Atomic Center 18 is at 0.634276 1.831973 -0.139663 Atomic Center 19 is at -0.931159 -1.566581 0.311764 Atomic Center 20 is at -1.305849 0.472614 0.126336 Atomic Center 21 is at -0.715343 1.710242 -0.033932 Atomic Center 22 is at -1.479909 2.862436 -0.096114 Atomic Center 23 is at -2.692251 0.375865 0.226146 Atomic Center 24 is at -2.851151 2.756193 0.001980 Atomic Center 25 is at -0.989294 3.808585 -0.222003 Atomic Center 26 is at -3.466732 1.521299 0.161750 Atomic Center 27 is at -3.148018 -0.885589 0.386694 Atomic Center 28 is at -3.457550 3.641693 -0.048650 Atomic Center 29 is at -4.535018 1.467628 0.227605 Atomic Center 30 is at -4.517455 -1.163548 0.580533 Atomic Center 31 is at -5.276462 -1.280543 -0.740335 Atomic Center 32 is at -4.966068 -0.422858 1.233734 Atomic Center 33 is at -4.539943 -2.112767 1.100179 Atomic Center 34 is at -6.671088 -1.644964 -0.587697 Atomic Center 35 is at -4.787448 -2.028162 -1.353915 Atomic Center 36 is at -5.223422 -0.347264 -1.288243 Atomic Center 37 is at -7.179240 -0.969738 -0.050467 Atomic Center 38 is at -6.777243 -2.535526 -0.142325 ESP Fit Center 39 is at 4.559003 -0.949434 1.956128 ESP Fit Center 40 is at 7.020470 -0.253466 0.425670 ESP Fit Center 41 is at 6.978309 -0.668070 0.425670 ESP Fit Center 42 is at 6.694372 -1.642308 -0.616061 ESP Fit Center 43 is at 6.527828 1.584308 -1.010006 ESP Fit Center 44 is at 6.153675 1.767839 -1.010006 ESP Fit Center 45 is at 6.153675 -2.095042 -1.010006 ESP Fit Center 46 is at 6.527828 -1.911511 -1.010006 ESP Fit Center 47 is at 6.605045 1.582485 -1.419696 ESP Fit Center 48 is at 6.605045 -1.909688 -1.419696 ESP Fit Center 49 is at 6.527828 1.584308 -1.829386 ESP Fit Center 50 is at 3.509574 0.046165 -2.223331 ESP Fit Center 51 is at 3.509574 -0.373368 -2.223331 ESP Fit Center 52 is at 6.694372 -1.642308 -2.223331 ESP Fit Center 53 is at 3.692261 -0.163602 -2.586393 ESP Fit Center 54 is at 6.410766 0.958629 -2.904620 ESP Fit Center 55 is at 3.953423 -0.163602 -2.904620 ESP Fit Center 56 is at 6.687545 -0.966412 -2.904620 ESP Fit Center 57 is at 6.605045 -0.163602 -3.165782 ESP Fit Center 58 is at 6.526261 0.257858 -3.165782 ESP Fit Center 59 is at 6.300548 0.622397 -3.165782 ESP Fit Center 60 is at 6.300548 -0.949601 -3.165782 ESP Fit Center 61 is at 6.526261 -0.585061 -3.165782 ESP Fit Center 62 is at 6.241983 -0.163602 -3.359843 ESP Fit Center 63 is at 6.134316 0.238216 -3.359843 ESP Fit Center 64 is at 4.634712 -0.163602 -3.359843 ESP Fit Center 65 is at 6.134316 -0.565419 -3.359843 ESP Fit Center 66 is at 5.848037 -0.163602 -3.479345 ESP Fit Center 67 is at 5.643193 0.191200 -3.479345 ESP Fit Center 68 is at 5.233503 0.191200 -3.479345 ESP Fit Center 69 is at 5.028658 -0.163602 -3.479345 ESP Fit Center 70 is at 5.643193 -0.518403 -3.479345 ESP Fit Center 71 is at 5.438348 -0.163602 -3.519696 ESP Fit Center 72 is at 7.092423 0.885987 1.667201 ESP Fit Center 73 is at 7.039096 1.308116 1.667201 ESP Fit Center 74 is at 6.882465 1.703721 1.667201 ESP Fit Center 75 is at 6.632372 2.047944 1.667201 ESP Fit Center 76 is at 6.304531 2.319158 1.667201 ESP Fit Center 77 is at 5.919542 2.500320 1.667201 ESP Fit Center 78 is at 5.501595 2.580048 1.667201 ESP Fit Center 79 is at 5.076951 2.553331 1.667201 ESP Fit Center 80 is at 4.672292 2.421850 1.667201 ESP Fit Center 81 is at 4.313044 2.193864 1.667201 ESP Fit Center 82 is at 4.021780 1.883700 1.667201 ESP Fit Center 83 is at 6.882465 0.068254 1.667201 ESP Fit Center 84 is at 7.039096 0.463859 1.667201 ESP Fit Center 85 is at 7.259084 0.885987 1.292875 ESP Fit Center 86 is at 7.212348 1.300782 1.292875 ESP Fit Center 87 is at 7.074483 1.694777 1.292875 ESP Fit Center 88 is at 6.852403 2.048216 1.292875 ESP Fit Center 89 is at 6.557243 2.343376 1.292875 ESP Fit Center 90 is at 6.203804 2.565457 1.292875 ESP Fit Center 91 is at 5.809808 2.703322 1.292875 ESP Fit Center 92 is at 5.395014 2.750058 1.292875 ESP Fit Center 93 is at 4.980219 2.703322 1.292875 ESP Fit Center 94 is at 4.586224 2.565457 1.292875 ESP Fit Center 95 is at 4.232785 2.343376 1.292875 ESP Fit Center 96 is at 6.852403 -0.276242 1.292875 ESP Fit Center 97 is at 7.074483 0.077197 1.292875 ESP Fit Center 98 is at 7.212348 0.471193 1.292875 ESP Fit Center 99 is at 7.344277 0.885987 0.892077 ESP Fit Center 100 is at 7.298704 1.305021 0.892077 ESP Fit Center 101 is at 7.164117 1.704462 0.892077 ESP Fit Center 102 is at 6.946808 2.065631 0.892077 ESP Fit Center 103 is at 6.656940 2.371642 0.892077 ESP Fit Center 104 is at 6.308065 2.608185 0.892077 ESP Fit Center 105 is at 5.916497 2.764200 0.892077 ESP Fit Center 106 is at 5.500545 2.832391 0.892077 ESP Fit Center 107 is at 5.079658 2.809572 0.892077 ESP Fit Center 108 is at 4.673517 2.696807 0.892077 ESP Fit Center 109 is at 6.946808 -0.293656 0.892077 ESP Fit Center 110 is at 7.164117 0.067513 0.892077 ESP Fit Center 111 is at 7.298704 0.466953 0.892077 ESP Fit Center 112 is at 7.344277 0.885987 0.482325 ESP Fit Center 113 is at 7.298704 1.305021 0.482325 ESP Fit Center 114 is at 7.164117 1.704462 0.482325 ESP Fit Center 115 is at 6.946808 2.065631 0.482325 ESP Fit Center 116 is at 6.656940 2.371642 0.482325 ESP Fit Center 117 is at 6.308065 2.608185 0.482325 ESP Fit Center 118 is at 5.916497 2.764200 0.482325 ESP Fit Center 119 is at 5.500545 2.832391 0.482325 ESP Fit Center 120 is at 5.079658 2.809572 0.482325 ESP Fit Center 121 is at 4.673517 2.696807 0.482325 ESP Fit Center 122 is at 7.164117 0.067513 0.482325 ESP Fit Center 123 is at 7.298704 0.466953 0.482325 ESP Fit Center 124 is at 7.259084 0.885987 0.081528 ESP Fit Center 125 is at 7.212348 1.300782 0.081528 ESP Fit Center 126 is at 7.074483 1.694777 0.081528 ESP Fit Center 127 is at 6.852403 2.048216 0.081528 ESP Fit Center 128 is at 6.557243 2.343376 0.081528 ESP Fit Center 129 is at 6.203804 2.565457 0.081528 ESP Fit Center 130 is at 5.809808 2.703322 0.081528 ESP Fit Center 131 is at 5.395014 2.750058 0.081528 ESP Fit Center 132 is at 4.980219 2.703322 0.081528 ESP Fit Center 133 is at 7.212348 0.471193 0.081528 ESP Fit Center 134 is at 7.039096 1.308116 -0.292799 ESP Fit Center 135 is at 6.882465 1.703721 -0.292799 ESP Fit Center 136 is at 6.632372 2.047944 -0.292799 ESP Fit Center 137 is at 6.304531 2.319158 -0.292799 ESP Fit Center 138 is at 5.919542 2.500320 -0.292799 ESP Fit Center 139 is at 5.501595 2.580048 -0.292799 ESP Fit Center 140 is at 5.076951 2.553331 -0.292799 ESP Fit Center 141 is at 6.620353 1.673465 -0.624295 ESP Fit Center 142 is at 6.348860 1.986785 -0.624295 ESP Fit Center 143 is at 6.000092 2.210924 -0.624295 ESP Fit Center 144 is at 5.602304 2.327725 -0.624295 ESP Fit Center 145 is at 5.187723 2.327725 -0.624295 ESP Fit Center 146 is at 4.789935 2.210924 -0.624295 ESP Fit Center 147 is at 5.908531 1.917268 -0.898472 ESP Fit Center 148 is at 5.501312 2.033132 -0.898472 ESP Fit Center 149 is at 1.541030 -1.673005 2.342114 ESP Fit Center 150 is at 1.950719 -1.673005 2.301763 ESP Fit Center 151 is at 1.745875 -1.318204 2.301763 ESP Fit Center 152 is at 1.336185 -1.318204 2.301763 ESP Fit Center 153 is at 1.131340 -1.673005 2.301763 ESP Fit Center 154 is at 1.336185 -2.027807 2.301763 ESP Fit Center 155 is at 1.745875 -2.027807 2.301763 ESP Fit Center 156 is at 2.236998 -1.271188 2.182261 ESP Fit Center 157 is at 1.942847 -0.977037 2.182261 ESP Fit Center 158 is at 1.541030 -0.869370 2.182261 ESP Fit Center 159 is at 0.845061 -1.271188 2.182261 ESP Fit Center 160 is at 0.737394 -1.673005 2.182261 ESP Fit Center 161 is at 0.845061 -2.074823 2.182261 ESP Fit Center 162 is at 1.139212 -2.368974 2.182261 ESP Fit Center 163 is at 1.541030 -2.476640 2.182261 ESP Fit Center 164 is at 1.942847 -2.368974 2.182261 ESP Fit Center 165 is at 2.236998 -2.074823 2.182261 ESP Fit Center 166 is at 2.061072 -0.628620 1.988200 ESP Fit Center 167 is at 0.394197 -1.887385 1.988200 ESP Fit Center 168 is at 0.549084 -2.287192 1.988200 ESP Fit Center 169 is at 0.837937 -2.604050 1.988200 ESP Fit Center 170 is at 1.221748 -2.795165 1.988200 ESP Fit Center 171 is at 1.648679 -2.834726 1.988200 ESP Fit Center 172 is at 2.061072 -2.717390 1.988200 ESP Fit Center 173 is at 0.116255 -2.091357 1.727038 ESP Fit Center 174 is at 0.291832 -2.475816 1.727038 ESP Fit Center 175 is at 0.568611 -2.795236 1.727038 ESP Fit Center 176 is at 0.924170 -3.023740 1.727038 ESP Fit Center 177 is at 1.329703 -3.142815 1.727038 ESP Fit Center 178 is at 1.752356 -3.142815 1.727038 ESP Fit Center 179 is at 2.157890 -3.023740 1.727038 ESP Fit Center 180 is at -0.005053 -2.484452 1.408811 ESP Fit Center 181 is at 0.234065 -2.830875 1.408811 ESP Fit Center 182 is at 0.549140 -3.110006 1.408811 ESP Fit Center 183 is at 0.921859 -3.305624 1.408811 ESP Fit Center 184 is at 1.330562 -3.406360 1.408811 ESP Fit Center 185 is at 1.751497 -3.406360 1.408811 ESP Fit Center 186 is at 2.160200 -3.305624 1.408811 ESP Fit Center 187 is at 0.132492 -3.007243 1.045749 ESP Fit Center 188 is at 0.452244 -3.278844 1.045749 ESP Fit Center 189 is at 0.822907 -3.475357 1.045749 ESP Fit Center 190 is at 1.227149 -3.587594 1.045749 ESP Fit Center 191 is at 1.646067 -3.610307 1.045749 ESP Fit Center 192 is at 2.060074 -3.542434 1.045749 ESP Fit Center 193 is at -0.021746 -3.014604 0.651803 ESP Fit Center 194 is at 0.280306 -3.301726 0.651803 ESP Fit Center 195 is at 0.633972 -3.522168 0.651803 ESP Fit Center 196 is at 1.024773 -3.666904 0.651803 ESP Fit Center 197 is at 1.436710 -3.730011 0.651803 ESP Fit Center 198 is at 1.852918 -3.708903 0.651803 ESP Fit Center 199 is at 0.056105 -3.157929 0.242114 ESP Fit Center 200 is at 0.374332 -3.419091 0.242114 ESP Fit Center 201 is at 0.737394 -3.613152 0.242114 ESP Fit Center 202 is at 1.131340 -3.732654 0.242114 ESP Fit Center 203 is at 1.541030 -3.773005 0.242114 ESP Fit Center 204 is at 1.950719 -3.732654 0.242114 ESP Fit Center 205 is at -0.021746 -3.014604 -0.167576 ESP Fit Center 206 is at 0.280306 -3.301726 -0.167576 ESP Fit Center 207 is at 0.633972 -3.522168 -0.167576 ESP Fit Center 208 is at 1.024773 -3.666904 -0.167576 ESP Fit Center 209 is at 1.436710 -3.730011 -0.167576 ESP Fit Center 210 is at 1.852918 -3.708903 -0.167576 ESP Fit Center 211 is at 0.132492 -3.007243 -0.561522 ESP Fit Center 212 is at 0.452244 -3.278844 -0.561522 ESP Fit Center 213 is at 0.822907 -3.475357 -0.561522 ESP Fit Center 214 is at 1.227149 -3.587594 -0.561522 ESP Fit Center 215 is at 1.646067 -3.610307 -0.561522 ESP Fit Center 216 is at 2.060074 -3.542434 -0.561522 ESP Fit Center 217 is at -0.005053 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Center 236 is at 2.061072 -2.717390 -1.503973 ESP Fit Center 237 is at 1.942847 -0.977037 -1.698033 ESP Fit Center 238 is at 0.737394 -1.673005 -1.698033 ESP Fit Center 239 is at 0.845061 -2.074823 -1.698033 ESP Fit Center 240 is at 1.139212 -2.368974 -1.698033 ESP Fit Center 241 is at 1.541030 -2.476640 -1.698033 ESP Fit Center 242 is at 1.942847 -2.368974 -1.698033 ESP Fit Center 243 is at 1.950719 -1.673005 -1.817535 ESP Fit Center 244 is at 1.745875 -1.318204 -1.817535 ESP Fit Center 245 is at 1.336185 -1.318204 -1.817535 ESP Fit Center 246 is at 1.131340 -1.673005 -1.817535 ESP Fit Center 247 is at 1.336185 -2.027807 -1.817535 ESP Fit Center 248 is at 1.745875 -2.027807 -1.817535 ESP Fit Center 249 is at 1.541030 -1.673005 -1.857886 ESP Fit Center 250 is at 1.409722 0.709632 2.085871 ESP Fit Center 251 is at 1.819412 0.709632 2.045520 ESP Fit Center 252 is at 1.614567 1.064434 2.045520 ESP Fit Center 253 is at 1.204878 1.064434 2.045520 ESP Fit Center 254 is at 1.000033 0.709632 2.045520 ESP Fit Center 255 is at 1.204878 0.354830 2.045520 ESP Fit Center 256 is at 1.614567 0.354830 2.045520 ESP Fit Center 257 is at 1.811540 1.405601 1.926018 ESP Fit Center 258 is at 1.409722 1.513267 1.926018 ESP Fit Center 259 is at 1.007905 1.405601 1.926018 ESP Fit Center 260 is at 0.713754 1.111450 1.926018 ESP Fit Center 261 is at 0.606087 0.709632 1.926018 ESP Fit Center 262 is at 1.811540 0.013663 1.926018 ESP Fit Center 263 is at 2.105691 0.307814 1.926018 ESP Fit Center 264 is at 1.929764 1.754017 1.731958 ESP Fit Center 265 is at 1.517372 1.871353 1.731958 ESP Fit Center 266 is at 0.262890 0.924012 1.731958 ESP Fit Center 267 is at 1.929764 1.754017 -1.760215 ESP Fit Center 268 is at 0.262890 0.495252 -1.760215 ESP Fit Center 269 is at 1.929764 -0.334753 -1.760215 ESP Fit Center 270 is at 1.811540 1.405601 -1.954276 ESP Fit Center 271 is at 1.409722 1.513267 -1.954276 ESP Fit Center 272 is at 0.606087 0.709632 -1.954276 ESP Fit Center 273 is at 0.713754 0.307814 -1.954276 ESP Fit Center 274 is at 1.007905 0.013663 -1.954276 ESP Fit Center 275 is at 1.409722 -0.094003 -1.954276 ESP Fit Center 276 is at 1.811540 0.013663 -1.954276 ESP Fit Center 277 is at 1.819412 0.709632 -2.073778 ESP Fit Center 278 is at 1.614567 1.064434 -2.073778 ESP Fit Center 279 is at 1.204878 1.064434 -2.073778 ESP Fit Center 280 is at 1.000033 0.709632 -2.073778 ESP Fit Center 281 is at 1.204878 0.354830 -2.073778 ESP Fit Center 282 is at 1.614567 0.354830 -2.073778 ESP Fit Center 283 is at 1.409722 0.709632 -2.114129 ESP Fit Center 284 is at 2.737027 0.780496 2.074412 ESP Fit Center 285 is at 3.146716 0.780496 2.034062 ESP Fit Center 286 is at 2.941871 1.135298 2.034062 ESP Fit Center 287 is at 2.532182 1.135298 2.034062 ESP Fit Center 288 is at 2.327337 0.780496 2.034062 ESP Fit Center 289 is at 2.532182 0.425694 2.034062 ESP Fit Center 290 is at 2.941871 0.425694 2.034062 ESP Fit Center 291 is at 3.540662 0.780496 1.914560 ESP Fit Center 292 is at 3.432995 1.182313 1.914560 ESP Fit Center 293 is at 3.138844 1.476464 1.914560 ESP Fit Center 294 is at 2.737027 1.584131 1.914560 ESP Fit Center 295 is at 2.335209 1.476464 1.914560 ESP Fit Center 296 is at 2.335209 0.084527 1.914560 ESP Fit Center 297 is at 3.599226 1.566495 1.720499 ESP Fit Center 298 is at 3.257068 1.824881 1.720499 ESP Fit Center 299 is at 2.844676 1.942216 1.720499 ESP Fit Center 300 is at 2.417745 1.902655 1.720499 ESP Fit Center 301 is at 2.948353 2.250306 1.459337 ESP Fit Center 302 is at 2.525700 2.250306 1.459337 ESP Fit Center 303 is at 2.120167 2.131230 1.459337 ESP Fit Center 304 is at 2.117856 2.413115 1.141110 ESP Fit Center 305 is at 2.120167 2.131230 -1.510512 ESP Fit Center 306 is at 2.844676 1.942216 -1.771674 ESP Fit Center 307 is at 2.417745 1.902655 -1.771674 ESP Fit Center 308 is at 2.033934 1.711541 -1.771674 ESP Fit Center 309 is at 2.417745 -0.341664 -1.771674 ESP Fit Center 310 is at 3.138844 1.476464 -1.965735 ESP Fit Center 311 is at 2.737027 1.584131 -1.965735 ESP Fit Center 312 is at 2.335209 1.476464 -1.965735 ESP Fit Center 313 is at 2.041058 1.182313 -1.965735 ESP Fit Center 314 is at 2.335209 0.084527 -1.965735 ESP Fit Center 315 is at 2.737027 -0.023139 -1.965735 ESP Fit Center 316 is at 3.138844 0.084527 -1.965735 ESP Fit Center 317 is at 3.146716 0.780496 -2.085237 ESP Fit Center 318 is at 2.941871 1.135298 -2.085237 ESP Fit Center 319 is at 2.532182 1.135298 -2.085237 ESP Fit Center 320 is at 2.327337 0.780496 -2.085237 ESP Fit Center 321 is at 2.532182 0.425694 -2.085237 ESP Fit Center 322 is at 2.941871 0.425694 -2.085237 ESP Fit Center 323 is at 2.737027 0.780496 -2.125588 ESP Fit Center 324 is at 3.494781 -0.351041 2.200452 ESP Fit Center 325 is at 3.904470 -0.351041 2.160101 ESP Fit Center 326 is at 3.699626 0.003761 2.160101 ESP Fit Center 327 is at 3.289936 0.003761 2.160101 ESP Fit Center 328 is at 3.085091 -0.351041 2.160101 ESP Fit Center 329 is at 3.289936 -0.705842 2.160101 ESP Fit Center 330 is at 3.699626 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2.702641 -1.261251 2.249884 ESP Fit Center 350 is at 2.497796 -1.616052 2.249884 ESP Fit Center 351 is at 2.702641 -1.970854 2.249884 ESP Fit Center 352 is at 3.112331 -1.970854 2.249884 ESP Fit Center 353 is at 3.711121 -1.616052 2.130382 ESP Fit Center 354 is at 3.603454 -1.214235 2.130382 ESP Fit Center 355 is at 3.309303 -0.920084 2.130382 ESP Fit Center 356 is at 2.907486 -0.812417 2.130382 ESP Fit Center 357 is at 2.505668 -0.920084 2.130382 ESP Fit Center 358 is at 2.505668 -2.312021 2.130382 ESP Fit Center 359 is at 2.907486 -2.419688 2.130382 ESP Fit Center 360 is at 3.603454 -2.017870 2.130382 ESP Fit Center 361 is at 4.074183 -1.616052 1.936321 ESP Fit Center 362 is at 2.588204 -2.738212 1.936321 ESP Fit Center 363 is at 2.290626 -2.966787 -1.294689 ESP Fit Center 364 is at 2.204393 -0.685008 -1.555851 ESP Fit Center 365 is at 2.204393 -2.547097 -1.555851 ESP Fit Center 366 is at 2.588204 -2.738212 -1.555851 ESP Fit Center 367 is at 2.505668 -0.920084 -1.749912 ESP Fit Center 368 is at 2.211517 -1.214235 -1.749912 ESP Fit Center 369 is at 2.211517 -2.017870 -1.749912 ESP Fit Center 370 is at 2.505668 -2.312021 -1.749912 ESP Fit Center 371 is at 2.907486 -2.419688 -1.749912 ESP Fit Center 372 is at 3.309303 -2.312021 -1.749912 ESP Fit Center 373 is at 3.603454 -2.017870 -1.749912 ESP Fit Center 374 is at 3.317175 -1.616052 -1.869414 ESP Fit Center 375 is at 3.112331 -1.261251 -1.869414 ESP Fit Center 376 is at 2.702641 -1.261251 -1.869414 ESP Fit Center 377 is at 2.497796 -1.616052 -1.869414 ESP Fit Center 378 is at 2.702641 -1.970854 -1.869414 ESP Fit Center 379 is at 3.112331 -1.970854 -1.869414 ESP Fit Center 380 is at 2.907486 -1.616052 -1.909765 ESP Fit Center 381 is at 5.335602 -1.150101 2.158563 ESP Fit Center 382 is at 5.770418 -1.150101 2.101318 ESP Fit Center 383 is at 4.900786 -1.150101 2.101318 ESP Fit Center 384 is at 5.118194 -1.526663 2.101318 ESP Fit Center 385 is at 5.553010 -1.526663 2.101318 ESP Fit Center 386 is at 6.175602 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6.242732 -2.287606 1.318563 ESP Fit Center 406 is at 6.537716 -1.969689 1.318563 ESP Fit Center 407 is at 6.725887 -1.578947 1.318563 ESP Fit Center 408 is at 6.958358 -1.150101 0.913379 ESP Fit Center 409 is at 6.903064 -0.730101 0.913379 ESP Fit Center 410 is at 5.755602 -2.717563 0.913379 ESP Fit Center 411 is at 6.146980 -2.555449 0.913379 ESP Fit Center 412 is at 6.483064 -2.297563 0.913379 ESP Fit Center 413 is at 6.740950 -1.961479 0.913379 ESP Fit Center 414 is at 6.903064 -1.570101 0.913379 ESP Fit Center 415 is at 7.015602 -1.150101 0.478563 ESP Fit Center 416 is at 6.962822 -0.732302 0.478563 ESP Fit Center 417 is at 5.854751 -2.747876 0.478563 ESP Fit Center 418 is at 6.235791 -2.568572 0.478563 ESP Fit Center 419 is at 6.560270 -2.300141 0.478563 ESP Fit Center 420 is at 6.807798 -1.959448 0.478563 ESP Fit Center 421 is at 6.962822 -1.567900 0.478563 ESP Fit Center 422 is at 6.958358 -1.150101 0.043747 ESP Fit Center 423 is at 5.755602 -2.717563 0.043747 ESP Fit Center 424 is at 6.146980 -2.555449 0.043747 ESP Fit Center 425 is at 6.483064 -2.297563 0.043747 ESP Fit Center 426 is at 6.740950 -1.961479 0.043747 ESP Fit Center 427 is at 6.903064 -1.570101 0.043747 ESP Fit Center 428 is at 5.867145 -2.504451 -0.361437 ESP Fit Center 429 is at 6.242732 -2.287606 -0.361437 ESP Fit Center 430 is at 6.537716 -1.969689 -0.361437 ESP Fit Center 431 is at 6.725887 -1.578947 -0.361437 ESP Fit Center 432 is at 5.445212 -2.332973 -0.709376 ESP Fit Center 433 is at 5.865113 -2.213501 -0.709376 ESP Fit Center 434 is at 7.360591 -0.118911 0.013253 ESP Fit Center 435 is at 7.248052 0.301089 0.013253 ESP Fit Center 436 is at 7.248052 -0.538911 0.013253 ESP Fit Center 437 is at 7.708530 -0.118911 -0.253730 ESP Fit Center 438 is at 7.628311 0.310222 -0.253730 ESP Fit Center 439 is at 7.398489 0.681398 -0.253730 ESP Fit Center 440 is at 7.050101 -1.182311 -0.253730 ESP Fit Center 441 is at 7.398489 -0.919221 -0.253730 ESP Fit Center 442 is at 7.628311 -0.548045 -0.253730 ESP Fit Center 443 is at 7.975514 -0.118911 -0.601670 ESP Fit Center 444 is at 7.910875 0.309935 -0.601670 ESP Fit Center 445 is at 7.722704 0.700676 -0.601670 ESP Fit Center 446 is at 7.427720 1.018593 -0.601670 ESP Fit Center 447 is at 7.052134 1.235438 -0.601670 ESP Fit Center 448 is at 7.052134 -1.473261 -0.601670 ESP Fit Center 449 is at 7.427720 -1.256416 -0.601670 ESP Fit Center 450 is at 7.722704 -0.938498 -0.601670 ESP Fit Center 451 is at 7.910875 -0.547757 -0.601670 ESP Fit Center 452 is at 8.143346 -0.118911 -1.006854 ESP Fit Center 453 is at 8.088052 0.301089 -1.006854 ESP Fit Center 454 is at 7.925938 0.692466 -1.006854 ESP Fit Center 455 is at 7.668052 1.028550 -1.006854 ESP Fit Center 456 is at 7.331969 1.286436 -1.006854 ESP Fit Center 457 is at 6.940591 1.448550 -1.006854 ESP Fit Center 458 is at 6.940591 -1.686373 -1.006854 ESP Fit Center 459 is at 7.331969 -1.524259 -1.006854 ESP Fit Center 460 is at 7.668052 -1.266373 -1.006854 ESP Fit Center 461 is at 7.925938 -0.930289 -1.006854 ESP Fit Center 462 is at 8.088052 -0.538911 -1.006854 ESP Fit Center 463 is at 8.200591 -0.118911 -1.441670 ESP Fit Center 464 is at 8.147811 0.298888 -1.441670 ESP Fit Center 465 is at 7.992786 0.690435 -1.441670 ESP Fit Center 466 is at 7.745258 1.031128 -1.441670 ESP Fit Center 467 is at 7.420780 1.299560 -1.441670 ESP Fit Center 468 is at 7.039739 1.478864 -1.441670 ESP Fit Center 469 is at 7.039739 -1.716686 -1.441670 ESP Fit Center 470 is at 7.420780 -1.537382 -1.441670 ESP Fit Center 471 is at 7.745258 -1.268950 -1.441670 ESP Fit Center 472 is at 7.992786 -0.928258 -1.441670 ESP Fit Center 473 is at 8.147811 -0.536710 -1.441670 ESP Fit Center 474 is at 8.143346 -0.118911 -1.876486 ESP Fit Center 475 is at 8.088052 0.301089 -1.876486 ESP Fit Center 476 is at 7.925938 0.692466 -1.876486 ESP Fit Center 477 is at 7.668052 1.028550 -1.876486 ESP Fit Center 478 is at 7.331969 1.286436 -1.876486 ESP Fit Center 479 is at 6.940591 1.448550 -1.876486 ESP Fit Center 480 is at 6.940591 -1.686373 -1.876486 ESP Fit Center 481 is at 7.331969 -1.524259 -1.876486 ESP Fit Center 482 is at 7.668052 -1.266373 -1.876486 ESP Fit Center 483 is at 7.925938 -0.930289 -1.876486 ESP Fit Center 484 is at 8.088052 -0.538911 -1.876486 ESP Fit Center 485 is at 7.975514 -0.118911 -2.281670 ESP Fit Center 486 is at 7.910875 0.309935 -2.281670 ESP Fit Center 487 is at 7.722704 0.700676 -2.281670 ESP Fit Center 488 is at 7.427720 1.018593 -2.281670 ESP Fit Center 489 is at 7.052134 1.235438 -2.281670 ESP Fit Center 490 is at 7.052134 -1.473261 -2.281670 ESP Fit Center 491 is at 7.427720 -1.256416 -2.281670 ESP Fit Center 492 is at 7.722704 -0.938498 -2.281670 ESP Fit Center 493 is at 7.910875 -0.547757 -2.281670 ESP Fit Center 494 is at 7.708530 -0.118911 -2.629609 ESP Fit Center 495 is at 7.628311 0.310222 -2.629609 ESP Fit Center 496 is at 7.398489 0.681398 -2.629609 ESP Fit Center 497 is at 7.050101 0.944488 -2.629609 ESP Fit Center 498 is at 7.050101 -1.182311 -2.629609 ESP Fit Center 499 is at 7.398489 -0.919221 -2.629609 ESP Fit Center 500 is at 7.628311 -0.548045 -2.629609 ESP Fit Center 501 is at 7.360591 -0.118911 -2.896592 ESP Fit Center 502 is at 7.248052 0.301089 -2.896592 ESP Fit Center 503 is at 6.940591 0.608550 -2.896592 ESP Fit Center 504 is at 6.940591 -0.846373 -2.896592 ESP Fit Center 505 is at 7.248052 -0.538911 -2.896592 ESP Fit Center 506 is at 6.955407 -0.118911 -3.064425 ESP Fit Center 507 is at 6.737999 0.257650 -3.064425 ESP Fit Center 508 is at 6.737999 -0.495473 -3.064425 ESP Fit Center 509 is at 5.217573 -2.485828 -1.131701 ESP Fit Center 510 is at 5.640389 -2.389323 -1.131701 ESP Fit Center 511 is at 6.015976 -2.172478 -1.131701 ESP Fit Center 512 is at 4.688846 -2.602435 -1.536885 ESP Fit Center 513 is at 5.108846 -2.657729 -1.536885 ESP Fit Center 514 is at 5.528846 -2.602435 -1.536885 ESP Fit Center 515 is at 5.920224 -2.440321 -1.536885 ESP Fit Center 516 is at 6.256308 -2.182435 -1.536885 ESP Fit Center 517 is at 3.442094 -0.824414 -1.971701 ESP Fit Center 518 is at 3.442094 -1.245533 -1.971701 ESP Fit Center 519 is at 3.546822 -1.653423 -1.971701 ESP Fit Center 520 is at 3.749698 -2.022453 -1.971701 ESP Fit Center 521 is at 4.037974 -2.329436 -1.971701 ESP Fit Center 522 is at 4.393537 -2.555083 -1.971701 ESP Fit Center 523 is at 4.794046 -2.685216 -1.971701 ESP Fit Center 524 is at 5.214334 -2.711659 -1.971701 ESP Fit Center 525 is at 5.627995 -2.632749 -1.971701 ESP Fit Center 526 is at 6.009035 -2.453445 -1.971701 ESP Fit Center 527 is at 6.333514 -2.185013 -1.971701 ESP Fit Center 528 is at 6.581042 -1.844320 -1.971701 ESP Fit Center 529 is at 3.541385 -0.614974 -2.406517 ESP Fit Center 530 is at 3.486091 -1.034974 -2.406517 ESP Fit Center 531 is at 3.541385 -1.454974 -2.406517 ESP Fit Center 532 is at 3.703499 -1.846351 -2.406517 ESP Fit Center 533 is at 3.961385 -2.182435 -2.406517 ESP Fit Center 534 is at 4.297469 -2.440321 -2.406517 ESP Fit Center 535 is at 4.688846 -2.602435 -2.406517 ESP Fit Center 536 is at 5.108846 -2.657729 -2.406517 ESP Fit Center 537 is at 5.528846 -2.602435 -2.406517 ESP Fit Center 538 is at 5.920224 -2.440321 -2.406517 ESP Fit Center 539 is at 6.256308 -2.182435 -2.406517 ESP Fit Center 540 is at 6.514194 -1.846351 -2.406517 ESP Fit Center 541 is at 3.798006 -0.403706 -2.811701 ESP Fit Center 542 is at 3.670174 -0.818129 -2.811701 ESP Fit Center 543 is at 3.670174 -1.251819 -2.811701 ESP Fit Center 544 is at 3.798006 -1.666241 -2.811701 ESP Fit Center 545 is at 4.042313 -2.024572 -2.811701 ESP Fit Center 546 is at 4.381385 -2.294974 -2.811701 ESP Fit Center 547 is at 4.785096 -2.453418 -2.811701 ESP Fit Center 548 is at 5.217573 -2.485828 -2.811701 ESP Fit Center 549 is at 5.640389 -2.389323 -2.811701 ESP Fit Center 550 is at 6.015976 -2.172478 -2.811701 ESP Fit Center 551 is at 6.310960 -1.854561 -2.811701 ESP Fit Center 552 is at 6.499131 -1.463820 -2.811701 ESP Fit Center 553 is at 6.296786 -1.034974 -3.159640 ESP Fit Center 554 is at 4.098840 -0.409604 -3.159640 ESP Fit Center 555 is at 3.941134 -0.816690 -3.159640 ESP Fit Center 556 is at 3.941134 -1.253257 -3.159640 ESP Fit Center 557 is at 4.098840 -1.660343 -3.159640 ESP Fit Center 558 is at 4.392953 -1.982970 -3.159640 ESP Fit Center 559 is at 4.783751 -2.177564 -3.159640 ESP Fit Center 560 is at 5.218456 -2.217845 -3.159640 ESP Fit Center 561 is at 5.638356 -2.098373 -3.159640 ESP Fit Center 562 is at 5.986744 -1.835283 -3.159640 ESP Fit Center 563 is at 6.216567 -1.464107 -3.159640 ESP Fit Center 564 is at 5.948846 -1.034974 -3.426624 ESP Fit Center 565 is at 4.688846 -0.307512 -3.426624 ESP Fit Center 566 is at 4.381385 -0.614974 -3.426624 ESP Fit Center 567 is at 4.268846 -1.034974 -3.426624 ESP Fit Center 568 is at 4.381385 -1.454974 -3.426624 ESP Fit Center 569 is at 4.688846 -1.762435 -3.426624 ESP Fit Center 570 is at 5.108846 -1.874974 -3.426624 ESP Fit Center 571 is at 5.528846 -1.762435 -3.426624 ESP Fit Center 572 is at 5.836308 -1.454974 -3.426624 ESP Fit Center 573 is at 5.543662 -1.034974 -3.594456 ESP Fit Center 574 is at 5.326254 -0.658412 -3.594456 ESP Fit Center 575 is at 4.891438 -0.658412 -3.594456 ESP Fit Center 576 is at 4.674030 -1.034974 -3.594456 ESP Fit Center 577 is at 4.891438 -1.411535 -3.594456 ESP Fit Center 578 is at 5.326254 -1.411535 -3.594456 ESP Fit Center 579 is at 5.108846 -1.034974 -3.651701 ESP Fit Center 580 is at 5.955938 1.866638 -1.057643 ESP Fit Center 581 is at 5.580351 2.083483 -1.057643 ESP Fit Center 582 is at 5.157535 2.179989 -1.057643 ESP Fit Center 583 is at 4.725058 2.147579 -1.057643 ESP Fit Center 584 is at 6.196270 1.876595 -1.462827 ESP Fit Center 585 is at 5.860186 2.134481 -1.462827 ESP Fit Center 586 is at 5.468808 2.296595 -1.462827 ESP Fit Center 587 is at 5.048808 2.351889 -1.462827 ESP Fit Center 588 is at 4.628808 2.296595 -1.462827 ESP Fit Center 589 is at 4.237431 2.134481 -1.462827 ESP Fit Center 590 is at 6.273476 1.879173 -1.897643 ESP Fit Center 591 is at 5.948997 2.147605 -1.897643 ESP Fit Center 592 is at 5.567957 2.326909 -1.897643 ESP Fit Center 593 is at 5.154296 2.405819 -1.897643 ESP Fit Center 594 is at 4.734008 2.379377 -1.897643 ESP Fit Center 595 is at 4.333499 2.249244 -1.897643 ESP Fit Center 596 is at 3.977936 2.023596 -1.897643 ESP Fit Center 597 is at 3.689660 1.716613 -1.897643 ESP Fit Center 598 is at 6.454156 1.540512 -2.332459 ESP Fit Center 599 is at 6.196270 1.876595 -2.332459 ESP Fit Center 600 is at 5.860186 2.134481 -2.332459 ESP Fit Center 601 is at 5.468808 2.296595 -2.332459 ESP Fit Center 602 is at 5.048808 2.351889 -2.332459 ESP Fit Center 603 is at 4.628808 2.296595 -2.332459 ESP Fit Center 604 is at 4.237431 2.134481 -2.332459 ESP Fit Center 605 is at 3.901347 1.876595 -2.332459 ESP Fit Center 606 is at 3.643461 1.540512 -2.332459 ESP Fit Center 607 is at 3.481347 1.149134 -2.332459 ESP Fit Center 608 is at 3.426053 0.729134 -2.332459 ESP Fit Center 609 is at 3.481347 0.309134 -2.332459 ESP Fit Center 610 is at 6.439093 1.157980 -2.737643 ESP Fit Center 611 is at 6.250922 1.548721 -2.737643 ESP Fit Center 612 is at 5.955938 1.866638 -2.737643 ESP Fit Center 613 is at 5.580351 2.083483 -2.737643 ESP Fit Center 614 is at 5.157535 2.179989 -2.737643 ESP Fit Center 615 is at 4.725058 2.147579 -2.737643 ESP Fit Center 616 is at 4.321347 1.989134 -2.737643 ESP Fit Center 617 is at 3.982275 1.718733 -2.737643 ESP Fit Center 618 is at 3.737968 1.360401 -2.737643 ESP Fit Center 619 is at 3.610136 0.945979 -2.737643 ESP Fit Center 620 is at 3.610136 0.512289 -2.737643 ESP Fit Center 621 is at 3.737968 0.097867 -2.737643 ESP Fit Center 622 is at 6.156529 1.158267 -3.085582 ESP Fit Center 623 is at 5.926706 1.529444 -3.085582 ESP Fit Center 624 is at 5.578318 1.792534 -3.085582 ESP Fit Center 625 is at 5.158418 1.912006 -3.085582 ESP Fit Center 626 is at 4.723713 1.871725 -3.085582 ESP Fit Center 627 is at 4.332915 1.677130 -3.085582 ESP Fit Center 628 is at 4.038802 1.354504 -3.085582 ESP Fit Center 629 is at 3.881096 0.947417 -3.085582 ESP Fit Center 630 is at 3.881096 0.510851 -3.085582 ESP Fit Center 631 is at 4.038802 0.103765 -3.085582 ESP Fit Center 632 is at 5.888808 0.729134 -3.352565 ESP Fit Center 633 is at 5.776270 1.149134 -3.352565 ESP Fit Center 634 is at 5.468808 1.456595 -3.352565 ESP Fit Center 635 is at 5.048808 1.569134 -3.352565 ESP Fit Center 636 is at 4.628808 1.456595 -3.352565 ESP Fit Center 637 is at 4.321347 1.149134 -3.352565 ESP Fit Center 638 is at 4.208808 0.729134 -3.352565 ESP Fit Center 639 is at 4.321347 0.309134 -3.352565 ESP Fit Center 640 is at 4.628808 0.001673 -3.352565 ESP Fit Center 641 is at 5.483624 0.729134 -3.520398 ESP Fit Center 642 is at 5.266216 1.105696 -3.520398 ESP Fit Center 643 is at 4.831400 1.105696 -3.520398 ESP Fit Center 644 is at 4.613992 0.729134 -3.520398 ESP Fit Center 645 is at 4.831400 0.352572 -3.520398 ESP Fit Center 646 is at 5.266216 0.352572 -3.520398 ESP Fit Center 647 is at 5.048808 0.729134 -3.577643 ESP Fit Center 648 is at 5.312724 0.755181 3.303045 ESP Fit Center 649 is at 5.747540 0.755181 3.245801 ESP Fit Center 650 is at 5.530132 1.131742 3.245801 ESP Fit Center 651 is at 5.095316 1.131742 3.245801 ESP Fit Center 652 is at 4.877908 0.755181 3.245801 ESP Fit Center 653 is at 5.095316 0.378619 3.245801 ESP Fit Center 654 is at 5.530132 0.378619 3.245801 ESP Fit Center 655 is at 6.152724 0.755181 3.077968 ESP Fit Center 656 is at 6.040185 1.175181 3.077968 ESP Fit Center 657 is at 5.732724 1.482642 3.077968 ESP Fit Center 658 is at 5.312724 1.595181 3.077968 ESP Fit Center 659 is at 4.892724 1.482642 3.077968 ESP Fit Center 660 is at 4.585263 1.175181 3.077968 ESP Fit Center 661 is at 4.472724 0.755181 3.077968 ESP Fit Center 662 is at 4.585263 0.335181 3.077968 ESP Fit Center 663 is at 4.892724 0.027719 3.077968 ESP Fit Center 664 is at 5.312724 -0.084819 3.077968 ESP Fit Center 665 is at 5.732724 0.027719 3.077968 ESP Fit Center 666 is at 6.040185 0.335181 3.077968 ESP Fit Center 667 is at 6.500664 0.755181 2.810985 ESP Fit Center 668 is at 6.420445 1.184314 2.810985 ESP Fit Center 669 is at 6.190622 1.555490 2.810985 ESP Fit Center 670 is at 5.842234 1.818580 2.810985 ESP Fit Center 671 is at 5.422333 1.938053 2.810985 ESP Fit Center 672 is at 4.987629 1.897771 2.810985 ESP Fit Center 673 is at 4.596831 1.703177 2.810985 ESP Fit Center 674 is at 4.302718 1.380550 2.810985 ESP Fit Center 675 is at 4.145012 0.973464 2.810985 ESP Fit Center 676 is at 4.145012 0.536897 2.810985 ESP Fit Center 677 is at 4.302718 0.129811 2.810985 ESP Fit Center 678 is at 4.596831 -0.192815 2.810985 ESP Fit Center 679 is at 4.987629 -0.387410 2.810985 ESP Fit Center 680 is at 5.422333 -0.427691 2.810985 ESP Fit Center 681 is at 5.842234 -0.308219 2.810985 ESP Fit Center 682 is at 6.190622 -0.045129 2.810985 ESP Fit Center 683 is at 6.420445 0.326047 2.810985 ESP Fit Center 684 is at 6.767647 0.755181 2.463045 ESP Fit Center 685 is at 6.703009 1.184027 2.463045 ESP Fit Center 686 is at 6.514838 1.574768 2.463045 ESP Fit Center 687 is at 6.219854 1.892685 2.463045 ESP Fit Center 688 is at 5.844267 2.109530 2.463045 ESP Fit Center 689 is at 5.421451 2.206035 2.463045 ESP Fit Center 690 is at 4.988973 2.173625 2.463045 ESP Fit Center 691 is at 4.585263 2.015181 2.463045 ESP Fit Center 692 is at 4.246190 1.744779 2.463045 ESP Fit Center 693 is at 4.001884 1.386448 2.463045 ESP Fit Center 694 is at 3.874052 0.972026 2.463045 ESP Fit Center 695 is at 3.874052 0.538336 2.463045 ESP Fit Center 696 is at 4.001884 0.123913 2.463045 ESP Fit Center 697 is at 4.246190 -0.234418 2.463045 ESP Fit Center 698 is at 4.585263 -0.504819 2.463045 ESP Fit Center 699 is at 4.988973 -0.663264 2.463045 ESP Fit Center 700 is at 5.421451 -0.695674 2.463045 ESP Fit Center 701 is at 5.844267 -0.599169 2.463045 ESP Fit Center 702 is at 6.219854 -0.382324 2.463045 ESP Fit Center 703 is at 6.514838 -0.064406 2.463045 ESP Fit Center 704 is at 6.703009 0.326335 2.463045 ESP Fit Center 705 is at 6.935480 0.755181 2.057861 ESP Fit Center 706 is at 6.880185 1.175181 2.057861 ESP Fit Center 707 is at 6.718072 1.566558 2.057861 ESP Fit Center 708 is at 6.460185 1.902642 2.057861 ESP Fit Center 709 is at 6.124102 2.160528 2.057861 ESP Fit Center 710 is at 5.732724 2.322642 2.057861 ESP Fit Center 711 is at 5.312724 2.377936 2.057861 ESP Fit Center 712 is at 4.892724 2.322642 2.057861 ESP Fit Center 713 is at 4.501346 2.160528 2.057861 ESP Fit Center 714 is at 4.165263 1.902642 2.057861 ESP Fit Center 715 is at 3.907377 1.566558 2.057861 ESP Fit Center 716 is at 3.745263 1.175181 2.057861 ESP Fit Center 717 is at 3.689969 0.755181 2.057861 ESP Fit Center 718 is at 4.501346 -0.650167 2.057861 ESP Fit Center 719 is at 6.124102 -0.650167 2.057861 ESP Fit Center 720 is at 6.460185 -0.392281 2.057861 ESP Fit Center 721 is at 6.718072 -0.056197 2.057861 ESP Fit Center 722 is at 6.880185 0.335181 2.057861 ESP Fit Center 723 is at 0.834408 -0.601817 2.242745 ESP Fit Center 724 is at 1.244098 -0.601817 2.202395 ESP Fit Center 725 is at 1.039253 -0.247015 2.202395 ESP Fit Center 726 is at 0.629563 -0.247015 2.202395 ESP Fit Center 727 is at 0.424718 -0.601817 2.202395 ESP Fit Center 728 is at 0.629563 -0.956619 2.202395 ESP Fit Center 729 is at 1.039253 -0.956619 2.202395 ESP Fit Center 730 is at 1.638043 -0.601817 2.082893 ESP Fit Center 731 is at 1.530377 -0.199999 2.082893 ESP Fit Center 732 is at 1.236226 0.094152 2.082893 ESP Fit Center 733 is at 0.834408 0.201818 2.082893 ESP Fit Center 734 is at 0.432590 0.094152 2.082893 ESP Fit Center 735 is at 0.432590 -1.297785 2.082893 ESP Fit Center 736 is at 1.922321 -0.180357 1.888832 ESP Fit Center 737 is at 0.515126 0.520343 1.888832 ESP Fit Center 738 is at 2.001106 -0.601817 -1.603341 ESP Fit Center 739 is at 0.515126 -1.723976 -1.603341 ESP Fit Center 740 is at 1.638043 -0.601817 -1.797402 ESP Fit Center 741 is at 0.432590 0.094152 -1.797402 ESP Fit Center 742 is at 0.138440 -0.199999 -1.797402 ESP Fit Center 743 is at 0.138440 -1.003635 -1.797402 ESP Fit Center 744 is at 0.432590 -1.297785 -1.797402 ESP Fit Center 745 is at 0.834408 -1.405452 -1.797402 ESP Fit Center 746 is at 1.530377 -1.003635 -1.797402 ESP Fit Center 747 is at 1.244098 -0.601817 -1.916904 ESP Fit Center 748 is at 1.039253 -0.247015 -1.916904 ESP Fit Center 749 is at 0.629563 -0.247015 -1.916904 ESP Fit Center 750 is at 0.424718 -0.601817 -1.916904 ESP Fit Center 751 is at 0.629563 -0.956619 -1.916904 ESP Fit Center 752 is at 1.039253 -0.956619 -1.916904 ESP Fit Center 753 is at 0.834408 -0.601817 -1.957255 ESP Fit Center 754 is at 3.605715 -2.592162 2.182196 ESP Fit Center 755 is at 4.013222 -2.592162 2.139365 ESP Fit Center 756 is at 3.809469 -2.239251 2.139365 ESP Fit Center 757 is at 3.401962 -2.239251 2.139365 ESP Fit Center 758 is at 3.198208 -2.592162 2.139365 ESP Fit Center 759 is at 3.401962 -2.945073 2.139365 ESP Fit Center 760 is at 3.809469 -2.945073 2.139365 ESP Fit Center 761 is at 4.402919 -2.592162 2.012745 ESP Fit Center 762 is at 4.296114 -2.193560 2.012745 ESP Fit Center 763 is at 4.004317 -1.901763 2.012745 ESP Fit Center 764 is at 2.915316 -2.990764 2.012745 ESP Fit Center 765 is at 3.207113 -3.282561 2.012745 ESP Fit Center 766 is at 3.605715 -3.389366 2.012745 ESP Fit Center 767 is at 4.004317 -3.282561 2.012745 ESP Fit Center 768 is at 4.296114 -2.990764 2.012745 ESP Fit Center 769 is at 4.757774 -2.592162 1.807869 ESP Fit Center 770 is at 4.679978 -2.175990 1.807869 ESP Fit Center 771 is at 4.457097 -1.816025 1.807869 ESP Fit Center 772 is at 2.626215 -3.198643 1.807869 ESP Fit Center 773 is at 2.911445 -3.511525 1.807869 ESP Fit Center 774 is at 3.290439 -3.700242 1.807869 ESP Fit Center 775 is at 3.712014 -3.739307 1.807869 ESP Fit Center 776 is at 4.119232 -3.623443 1.807869 ESP Fit Center 777 is at 4.457097 -3.368299 1.807869 ESP Fit Center 778 is at 4.679978 -3.008334 1.807869 ESP Fit Center 779 is at 5.062279 -2.592162 1.533692 ESP Fit Center 780 is at 2.380376 -3.379640 1.533692 ESP Fit Center 781 is at 2.651869 -3.692959 1.533692 ESP Fit Center 782 is at 3.000637 -3.917099 1.533692 ESP Fit Center 783 is at 3.398425 -4.033900 1.533692 ESP Fit Center 784 is at 3.813006 -4.033900 1.533692 ESP Fit Center 785 is at 4.210794 -3.917099 1.533692 ESP Fit Center 786 is at 4.559562 -3.692959 1.533692 ESP Fit Center 787 is at 4.831055 -3.379640 1.533692 ESP Fit Center 788 is at 5.003278 -3.002523 1.533692 ESP Fit Center 789 is at 2.232482 -3.589874 1.202196 ESP Fit Center 790 is at 2.523746 -3.900039 1.202196 ESP Fit Center 791 is at 2.882993 -4.128024 1.202196 ESP Fit Center 792 is at 3.287652 -4.259506 1.202196 ESP Fit Center 793 is at 3.712296 -4.286222 1.202196 ESP Fit Center 794 is at 4.130244 -4.206495 1.202196 ESP Fit Center 795 is at 4.515233 -4.025332 1.202196 ESP Fit Center 796 is at 4.843074 -3.754119 1.202196 ESP Fit Center 797 is at 5.093167 -3.409895 1.202196 ESP Fit Center 798 is at 5.249798 -3.014291 1.202196 ESP Fit Center 799 is at 2.148326 -3.754391 0.827869 ESP Fit Center 800 is at 2.443486 -4.049551 0.827869 ESP Fit Center 801 is at 2.796925 -4.271632 0.827869 ESP Fit Center 802 is at 3.190920 -4.409497 0.827869 ESP Fit Center 803 is at 3.605715 -4.456233 0.827869 ESP Fit Center 804 is at 4.020510 -4.409497 0.827869 ESP Fit Center 805 is at 4.414505 -4.271632 0.827869 ESP Fit Center 806 is at 4.767944 -4.049551 0.827869 ESP Fit Center 807 is at 5.063104 -3.754391 0.827869 ESP Fit Center 808 is at 5.285185 -3.400952 0.827869 ESP Fit Center 809 is at 5.423050 -3.006957 0.827869 ESP Fit Center 810 is at 2.190559 -3.932669 0.427072 ESP Fit Center 811 is at 2.511814 -4.205545 0.427072 ESP Fit Center 812 is at 2.884219 -4.402982 0.427072 ESP Fit Center 813 is at 3.290360 -4.515746 0.427072 ESP Fit Center 814 is at 3.711246 -4.538566 0.427072 ESP Fit Center 815 is at 4.127198 -4.470374 0.427072 ESP Fit Center 816 is at 4.518766 -4.314359 0.427072 ESP Fit Center 817 is at 4.867641 -4.077816 0.427072 ESP Fit Center 818 is at 5.157510 -3.771806 0.427072 ESP Fit Center 819 is at 5.374818 -3.410636 0.427072 ESP Fit Center 820 is at 5.509405 -3.011196 0.427072 ESP Fit Center 821 is at 2.190559 -3.932669 0.017320 ESP Fit Center 822 is at 2.511814 -4.205545 0.017320 ESP Fit Center 823 is at 2.884219 -4.402982 0.017320 ESP Fit Center 824 is at 3.290360 -4.515746 0.017320 ESP Fit Center 825 is at 3.711246 -4.538566 0.017320 ESP Fit Center 826 is at 4.127198 -4.470374 0.017320 ESP Fit Center 827 is at 4.518766 -4.314359 0.017320 ESP Fit Center 828 is at 4.867641 -4.077816 0.017320 ESP Fit Center 829 is at 5.157510 -3.771806 0.017320 ESP Fit Center 830 is at 5.374818 -3.410636 0.017320 ESP Fit Center 831 is at 5.509405 -3.011196 0.017320 ESP Fit Center 832 is at 5.469786 -2.592162 -0.383478 ESP Fit Center 833 is at 2.148326 -3.754391 -0.383478 ESP Fit Center 834 is at 2.443486 -4.049551 -0.383478 ESP Fit Center 835 is at 2.796925 -4.271632 -0.383478 ESP Fit Center 836 is at 3.190920 -4.409497 -0.383478 ESP Fit Center 837 is at 3.605715 -4.456233 -0.383478 ESP Fit Center 838 is at 4.020510 -4.409497 -0.383478 ESP Fit Center 839 is at 4.414505 -4.271632 -0.383478 ESP Fit Center 840 is at 4.767944 -4.049551 -0.383478 ESP Fit Center 841 is at 5.063104 -3.754391 -0.383478 ESP Fit Center 842 is at 5.285185 -3.400952 -0.383478 ESP Fit Center 843 is at 5.423050 -3.006957 -0.383478 ESP Fit Center 844 is at 5.303125 -2.592162 -0.757804 ESP Fit Center 845 is at 2.232482 -3.589874 -0.757804 ESP Fit Center 846 is at 2.523746 -3.900039 -0.757804 ESP Fit Center 847 is at 2.882993 -4.128024 -0.757804 ESP Fit Center 848 is at 3.287652 -4.259506 -0.757804 ESP Fit Center 849 is at 3.712296 -4.286222 -0.757804 ESP Fit Center 850 is at 4.130244 -4.206495 -0.757804 ESP Fit Center 851 is at 4.515233 -4.025332 -0.757804 ESP Fit Center 852 is at 4.843074 -3.754119 -0.757804 ESP Fit Center 853 is at 5.093167 -3.409895 -0.757804 ESP Fit Center 854 is at 5.249798 -3.014291 -0.757804 ESP Fit Center 855 is at 5.062279 -2.592162 -1.089300 ESP Fit Center 856 is at 2.380376 -3.379640 -1.089300 ESP Fit Center 857 is at 2.651869 -3.692959 -1.089300 ESP Fit Center 858 is at 3.000637 -3.917099 -1.089300 ESP Fit Center 859 is at 3.398425 -4.033900 -1.089300 ESP Fit Center 860 is at 3.813006 -4.033900 -1.089300 ESP Fit Center 861 is at 4.210794 -3.917099 -1.089300 ESP Fit Center 862 is at 4.559562 -3.692959 -1.089300 ESP Fit Center 863 is at 4.831055 -3.379640 -1.089300 ESP Fit Center 864 is at 5.003278 -3.002523 -1.089300 ESP Fit Center 865 is at 4.757774 -2.592162 -1.363478 ESP Fit Center 866 is at 2.626215 -3.198643 -1.363478 ESP Fit Center 867 is at 2.911445 -3.511525 -1.363478 ESP Fit Center 868 is at 3.290439 -3.700242 -1.363478 ESP Fit Center 869 is at 3.712014 -3.739307 -1.363478 ESP Fit Center 870 is at 4.119232 -3.623443 -1.363478 ESP Fit Center 871 is at 4.457097 -3.368299 -1.363478 ESP Fit Center 872 is at 4.679978 -3.008334 -1.363478 ESP Fit Center 873 is at 4.402919 -2.592162 -1.568353 ESP Fit Center 874 is at 2.915316 -2.990764 -1.568353 ESP Fit Center 875 is at 3.207113 -3.282561 -1.568353 ESP Fit Center 876 is at 3.605715 -3.389366 -1.568353 ESP Fit Center 877 is at 4.004317 -3.282561 -1.568353 ESP Fit Center 878 is at 4.296114 -2.990764 -1.568353 ESP Fit Center 879 is at 4.013222 -2.592162 -1.694974 ESP Fit Center 880 is at 3.809469 -2.239251 -1.694974 ESP Fit Center 881 is at 3.198208 -2.592162 -1.694974 ESP Fit Center 882 is at 3.401962 -2.945073 -1.694974 ESP Fit Center 883 is at 3.809469 -2.945073 -1.694974 ESP Fit Center 884 is at 3.605715 -2.592162 -1.737804 ESP Fit Center 885 is at -0.506869 -0.674497 2.289246 ESP Fit Center 886 is at -0.097179 -0.674497 2.248895 ESP Fit Center 887 is at -0.302024 -0.319696 2.248895 ESP Fit Center 888 is at -0.711713 -0.319696 2.248895 ESP Fit Center 889 is at -0.916558 -0.674497 2.248895 ESP Fit Center 890 is at -0.711713 -1.029299 2.248895 ESP Fit Center 891 is at -0.302024 -1.029299 2.248895 ESP Fit Center 892 is at 0.189100 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911 is at -1.123728 -2.025232 -1.295678 ESP Fit Center 912 is at -0.718195 -2.144307 -1.295678 ESP Fit Center 913 is at -0.295542 -2.144307 -1.295678 ESP Fit Center 914 is at 0.109991 -2.025232 -1.295678 ESP Fit Center 915 is at 0.013173 0.369888 -1.556840 ESP Fit Center 916 is at -1.653701 -0.888877 -1.556840 ESP Fit Center 917 is at -1.498815 -1.288684 -1.556840 ESP Fit Center 918 is at -1.209961 -1.605542 -1.556840 ESP Fit Center 919 is at -0.826151 -1.796657 -1.556840 ESP Fit Center 920 is at -0.399219 -1.836218 -1.556840 ESP Fit Center 921 is at 0.013173 -1.718882 -1.556840 ESP Fit Center 922 is at -0.105051 0.021471 -1.750901 ESP Fit Center 923 is at -1.310504 -0.674497 -1.750901 ESP Fit Center 924 is at -1.202837 -1.076315 -1.750901 ESP Fit Center 925 is at -0.908686 -1.370466 -1.750901 ESP Fit Center 926 is at -0.506869 -1.478132 -1.750901 ESP Fit Center 927 is at -0.105051 -1.370466 -1.750901 ESP Fit Center 928 is at -0.097179 -0.674497 -1.870403 ESP Fit Center 929 is at 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is at 2.939232 3.127485 0.726013 ESP Fit Center 949 is at 2.535522 2.969041 0.726013 ESP Fit Center 950 is at 2.196449 2.698639 0.726013 ESP Fit Center 951 is at 4.410444 2.856502 0.320829 ESP Fit Center 952 is at 4.074361 3.114388 0.320829 ESP Fit Center 953 is at 3.682983 3.276502 0.320829 ESP Fit Center 954 is at 3.262983 3.331796 0.320829 ESP Fit Center 955 is at 2.842983 3.276502 0.320829 ESP Fit Center 956 is at 2.451605 3.114388 0.320829 ESP Fit Center 957 is at 4.487650 2.859080 -0.113987 ESP Fit Center 958 is at 4.163172 3.127511 -0.113987 ESP Fit Center 959 is at 3.782132 3.306816 -0.113987 ESP Fit Center 960 is at 3.368471 3.385725 -0.113987 ESP Fit Center 961 is at 2.948183 3.359283 -0.113987 ESP Fit Center 962 is at 2.547674 3.229150 -0.113987 ESP Fit Center 963 is at 4.668331 2.520418 -0.548803 ESP Fit Center 964 is at 4.410444 2.856502 -0.548803 ESP Fit Center 965 is at 4.074361 3.114388 -0.548803 ESP Fit Center 966 is at 3.682983 3.276502 -0.548803 ESP Fit Center 967 is 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986 is at 2.842983 2.436502 -1.568910 ESP Fit Center 987 is at 3.480391 2.085602 -1.736743 ESP Fit Center 988 is at 3.045575 2.085602 -1.736743 ESP Fit Center 989 is at 0.634276 1.831973 1.820337 ESP Fit Center 990 is at 1.041783 1.831973 1.777506 ESP Fit Center 991 is at 0.838030 2.184885 1.777506 ESP Fit Center 992 is at 0.430523 2.184885 1.777506 ESP Fit Center 993 is at 0.430523 1.479062 1.777506 ESP Fit Center 994 is at 1.324675 2.230575 1.650886 ESP Fit Center 995 is at 1.032878 2.522372 1.650886 ESP Fit Center 996 is at 0.634276 2.629177 1.650886 ESP Fit Center 997 is at 1.708539 2.248145 1.446010 ESP Fit Center 998 is at 1.485658 2.608111 1.446010 ESP Fit Center 999 is at 1.147793 2.863254 1.446010 ESP Fit Center 1000 is at 0.740575 2.979118 1.446010 ESP Fit Center 1001 is at 0.319000 2.940053 1.446010 ESP Fit Center 1002 is at 1.859616 2.619451 1.171833 ESP Fit Center 1003 is at 1.588123 2.932771 1.171833 ESP Fit Center 1004 is at 1.239355 3.156911 1.171833 ESP Fit Center 1005 is at 0.841567 3.273712 1.171833 ESP Fit Center 1006 is at 0.426986 3.273712 1.171833 ESP Fit Center 1007 is at 2.121728 2.649707 0.840337 ESP Fit Center 1008 is at 1.871635 2.993930 0.840337 ESP Fit Center 1009 is at 1.543794 3.265144 0.840337 ESP Fit Center 1010 is at 1.158805 3.446306 0.840337 ESP Fit Center 1011 is at 0.740857 3.526034 0.840337 ESP Fit Center 1012 is at 0.316213 3.499317 0.840337 ESP Fit Center 1013 is at 2.091665 2.994203 0.466010 ESP Fit Center 1014 is at 1.796505 3.289363 0.466010 ESP Fit Center 1015 is at 1.443066 3.511443 0.466010 ESP Fit Center 1016 is at 1.049071 3.649308 0.466010 ESP Fit Center 1017 is at 0.634276 3.696044 0.466010 ESP Fit Center 1018 is at 2.186071 3.011617 0.065213 ESP Fit Center 1019 is at 1.896202 3.317628 0.065213 ESP Fit Center 1020 is at 1.547327 3.554171 0.065213 ESP Fit Center 1021 is at 1.155759 3.710186 0.065213 ESP Fit Center 1022 is at 0.739807 3.778378 0.065213 ESP Fit Center 1023 is at 2.186071 3.011617 -0.344539 ESP Fit Center 1024 is at 1.896202 3.317628 -0.344539 ESP Fit Center 1025 is at 1.547327 3.554171 -0.344539 ESP Fit Center 1026 is at 1.155759 3.710186 -0.344539 ESP Fit Center 1027 is at 0.739807 3.778378 -0.344539 ESP Fit Center 1028 is at 2.091665 2.994203 -0.745336 ESP Fit Center 1029 is at 1.796505 3.289363 -0.745336 ESP Fit Center 1030 is at 1.443066 3.511443 -0.745336 ESP Fit Center 1031 is at 1.049071 3.649308 -0.745336 ESP Fit Center 1032 is at 0.634276 3.696044 -0.745336 ESP Fit Center 1033 is at 2.121728 2.649707 -1.119663 ESP Fit Center 1034 is at 1.871635 2.993930 -1.119663 ESP Fit Center 1035 is at 1.543794 3.265144 -1.119663 ESP Fit Center 1036 is at 1.158805 3.446306 -1.119663 ESP Fit Center 1037 is at 0.740857 3.526034 -1.119663 ESP Fit Center 1038 is at 2.031839 2.242335 -1.451159 ESP Fit Center 1039 is at 1.859616 2.619451 -1.451159 ESP Fit Center 1040 is at 1.588123 2.932771 -1.451159 ESP Fit Center 1041 is at 1.239355 3.156911 -1.451159 ESP Fit Center 1042 is at 0.841567 3.273712 -1.451159 ESP Fit Center 1043 is at 0.426986 3.273712 -1.451159 ESP Fit Center 1044 is at 1.708539 2.248145 -1.725336 ESP Fit Center 1045 is at 1.485658 2.608111 -1.725336 ESP Fit Center 1046 is at 1.147793 2.863254 -1.725336 ESP Fit Center 1047 is at 0.740575 2.979118 -1.725336 ESP Fit Center 1048 is at 0.319000 2.940053 -1.725336 ESP Fit Center 1049 is at 1.431480 1.831973 -1.930212 ESP Fit Center 1050 is at 1.324675 2.230575 -1.930212 ESP Fit Center 1051 is at 1.032878 2.522372 -1.930212 ESP Fit Center 1052 is at 0.634276 2.629177 -1.930212 ESP Fit Center 1053 is at 0.235674 2.522372 -1.930212 ESP Fit Center 1054 is at 0.235674 1.141575 -1.930212 ESP Fit Center 1055 is at 1.041783 1.831973 -2.056832 ESP Fit Center 1056 is at 0.838030 2.184885 -2.056832 ESP Fit Center 1057 is at 0.430523 2.184885 -2.056832 ESP Fit Center 1058 is at 0.226769 1.831973 -2.056832 ESP Fit Center 1059 is at 0.430523 1.479062 -2.056832 ESP Fit Center 1060 is at 0.838030 1.479062 -2.056832 ESP Fit Center 1061 is at 0.634276 1.831973 -2.099663 ESP Fit Center 1062 is at -1.365975 -1.566581 1.934519 ESP Fit Center 1063 is at -1.148567 -1.943143 1.934519 ESP Fit Center 1064 is at -0.713751 -1.943143 1.934519 ESP Fit Center 1065 is at -1.771159 -1.566581 1.766686 ESP Fit Center 1066 is at -1.658620 -1.986581 1.766686 ESP Fit Center 1067 is at -1.351159 -2.294042 1.766686 ESP Fit Center 1068 is at -0.931159 -2.406581 1.766686 ESP Fit Center 1069 is at -0.511159 -2.294042 1.766686 ESP Fit Center 1070 is at -1.941165 -2.191951 1.499703 ESP Fit Center 1071 is at -1.647052 -2.514577 1.499703 ESP Fit Center 1072 is at -1.256254 -2.709172 1.499703 ESP Fit Center 1073 is at -0.821549 -2.749453 1.499703 ESP Fit Center 1074 is at -0.401648 -2.629981 1.499703 ESP Fit Center 1075 is at -0.053261 -2.366891 1.499703 ESP Fit Center 1076 is at -1.997692 -2.556180 1.151764 ESP Fit Center 1077 is at -1.658620 -2.826581 1.151764 ESP Fit Center 1078 is at -1.254909 -2.985026 1.151764 ESP Fit Center 1079 is at -0.822432 -3.017435 1.151764 ESP Fit Center 1080 is at -0.399616 -2.920930 1.151764 ESP Fit Center 1081 is at -2.078620 -2.714042 0.746580 ESP Fit Center 1082 is at -1.742536 -2.971928 0.746580 ESP Fit Center 1083 is at -1.351159 -3.134042 0.746580 ESP Fit Center 1084 is at -0.931159 -3.189336 0.746580 ESP Fit Center 1085 is at -0.511159 -3.134042 0.746580 ESP Fit Center 1086 is at -0.119781 -2.971928 0.746580 ESP Fit Center 1087 is at -2.002031 -2.861043 0.311764 ESP Fit Center 1088 is at -1.646468 -3.086691 0.311764 ESP Fit Center 1089 is at -1.245959 -3.216824 0.311764 ESP Fit Center 1090 is at -0.825671 -3.243266 0.311764 ESP Fit Center 1091 is at -0.412010 -3.164356 0.311764 ESP Fit Center 1092 is at -2.078620 -2.714042 -0.123052 ESP Fit Center 1093 is at -1.742536 -2.971928 -0.123052 ESP Fit Center 1094 is at -1.351159 -3.134042 -0.123052 ESP Fit Center 1095 is at -0.931159 -3.189336 -0.123052 ESP Fit Center 1096 is at -0.511159 -3.134042 -0.123052 ESP Fit Center 1097 is at -0.119781 -2.971928 -0.123052 ESP Fit Center 1098 is at -1.997692 -2.556180 -0.528236 ESP Fit Center 1099 is at -1.658620 -2.826581 -0.528236 ESP Fit Center 1100 is at -1.254909 -2.985026 -0.528236 ESP Fit Center 1101 is at -0.822432 -3.017435 -0.528236 ESP Fit Center 1102 is at -0.399616 -2.920930 -0.528236 ESP Fit Center 1103 is at -1.941165 -2.191951 -0.876176 ESP Fit Center 1104 is at -1.647052 -2.514577 -0.876176 ESP Fit Center 1105 is at -1.256254 -2.709172 -0.876176 ESP Fit Center 1106 is at -0.821549 -2.749453 -0.876176 ESP Fit Center 1107 is at -0.401648 -2.629981 -0.876176 ESP Fit Center 1108 is at -1.658620 -1.986581 -1.143159 ESP Fit Center 1109 is at -1.351159 -2.294042 -1.143159 ESP Fit Center 1110 is at -0.931159 -2.406581 -1.143159 ESP Fit Center 1111 is at -1.305849 0.472614 2.226336 ESP Fit Center 1112 is at -0.896160 0.472614 2.185986 ESP Fit Center 1113 is at -1.101005 0.827415 2.185986 ESP Fit Center 1114 is at -1.510694 0.827415 2.185986 ESP Fit Center 1115 is at -1.715539 0.472614 2.185986 ESP Fit Center 1116 is at -1.510694 0.117812 2.185986 ESP Fit Center 1117 is at -1.101005 0.117812 2.185986 ESP Fit Center 1118 is at -0.502214 0.472614 2.066483 ESP Fit Center 1119 is at -0.609881 0.874431 2.066483 ESP Fit Center 1120 is at -0.904032 1.168582 2.066483 ESP Fit Center 1121 is at -1.305849 1.276249 2.066483 ESP Fit Center 1122 is at -1.707667 1.168582 2.066483 ESP Fit Center 1123 is at -1.707667 -0.223355 2.066483 ESP Fit Center 1124 is at -0.217936 0.894074 1.872423 ESP Fit Center 1125 is at -1.625131 1.594773 1.872423 ESP Fit Center 1126 is at -1.922709 -0.878121 -1.358588 ESP Fit Center 1127 is at -2.008942 -0.458431 -1.619750 ESP Fit Center 1128 is at -1.625131 -0.649546 -1.619750 ESP Fit Center 1129 is at -0.502214 0.472614 -1.813811 ESP Fit Center 1130 is at -1.707667 1.168582 -1.813811 ESP Fit Center 1131 is at -2.001818 0.874431 -1.813811 ESP Fit Center 1132 is at -2.109485 0.472614 -1.813811 ESP Fit Center 1133 is at -2.001818 0.070796 -1.813811 ESP Fit Center 1134 is at -1.707667 -0.223355 -1.813811 ESP Fit Center 1135 is at -1.305849 -0.331021 -1.813811 ESP Fit Center 1136 is at -0.609881 0.070796 -1.813811 ESP Fit Center 1137 is at -0.896160 0.472614 -1.933313 ESP Fit Center 1138 is at -1.101005 0.827415 -1.933313 ESP Fit Center 1139 is at -1.510694 0.827415 -1.933313 ESP Fit Center 1140 is at -1.715539 0.472614 -1.933313 ESP Fit Center 1141 is at -1.510694 0.117812 -1.933313 ESP Fit Center 1142 is at -1.101005 0.117812 -1.933313 ESP Fit Center 1143 is at -1.305849 0.472614 -1.973664 ESP Fit Center 1144 is at -0.715343 1.710242 2.066068 ESP Fit Center 1145 is at -0.305653 1.710242 2.025717 ESP Fit Center 1146 is at -0.510498 2.065044 2.025717 ESP Fit Center 1147 is at -0.920188 2.065044 2.025717 ESP Fit Center 1148 is at -1.125033 1.710242 2.025717 ESP Fit Center 1149 is at -0.920188 1.355441 2.025717 ESP Fit Center 1150 is at -0.510498 1.355441 2.025717 ESP Fit Center 1151 is at 0.088292 1.710242 1.906215 ESP Fit Center 1152 is at -0.019375 2.112060 1.906215 ESP Fit Center 1153 is at -0.313526 2.406211 1.906215 ESP Fit Center 1154 is at -0.715343 2.513877 1.906215 ESP Fit Center 1155 is at -1.411312 2.112060 1.906215 ESP Fit Center 1156 is at -1.518978 1.710242 1.906215 ESP Fit Center 1157 is at -0.313526 1.014274 1.906215 ESP Fit Center 1158 is at -0.019375 1.308425 1.906215 ESP Fit Center 1159 is at 0.146857 2.496241 1.712154 ESP Fit Center 1160 is at -0.195301 2.754627 1.712154 ESP Fit Center 1161 is at 0.146857 0.924243 1.712154 ESP Fit Center 1162 is at -0.195301 2.754627 -1.780018 ESP Fit Center 1163 is at -1.862175 1.495862 -1.780018 ESP Fit Center 1164 is at -0.195301 0.665858 -1.780018 ESP Fit Center 1165 is at -0.019375 2.112060 -1.974079 ESP Fit Center 1166 is at -0.313526 2.406211 -1.974079 ESP Fit Center 1167 is at -1.518978 1.710242 -1.974079 ESP Fit Center 1168 is at -1.411312 1.308425 -1.974079 ESP Fit Center 1169 is at -1.117161 1.014274 -1.974079 ESP Fit Center 1170 is at -0.715343 0.906607 -1.974079 ESP Fit Center 1171 is at -0.313526 1.014274 -1.974079 ESP Fit Center 1172 is at -0.019375 1.308425 -1.974079 ESP Fit Center 1173 is at -0.305653 1.710242 -2.093581 ESP Fit Center 1174 is at -0.510498 2.065044 -2.093581 ESP Fit Center 1175 is at -0.920188 2.065044 -2.093581 ESP Fit Center 1176 is at -1.125033 1.710242 -2.093581 ESP Fit Center 1177 is at -0.920188 1.355441 -2.093581 ESP Fit Center 1178 is at -0.510498 1.355441 -2.093581 ESP Fit Center 1179 is at -0.715343 1.710242 -2.133932 ESP Fit Center 1180 is at -1.479909 2.862436 2.003886 ESP Fit Center 1181 is at -1.070219 2.862436 1.963535 ESP Fit Center 1182 is at -1.275064 3.217238 1.963535 ESP Fit Center 1183 is at -1.684753 3.217238 1.963535 ESP Fit Center 1184 is at -1.889598 2.862436 1.963535 ESP Fit Center 1185 is at -1.684753 2.507634 1.963535 ESP Fit Center 1186 is at -1.275064 2.507634 1.963535 ESP Fit Center 1187 is at -0.676273 2.862436 1.844033 ESP Fit Center 1188 is at 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is at -3.671577 1.166497 2.221399 ESP Fit Center 1409 is at -3.261887 1.166497 2.221399 ESP Fit Center 1410 is at -2.663097 1.521299 2.101897 ESP Fit Center 1411 is at -2.770764 1.923117 2.101897 ESP Fit Center 1412 is at -3.064915 2.217268 2.101897 ESP Fit Center 1413 is at -3.466732 2.324934 2.101897 ESP Fit Center 1414 is at -3.868550 2.217268 2.101897 ESP Fit Center 1415 is at -4.162701 1.923117 2.101897 ESP Fit Center 1416 is at -4.270367 1.521299 2.101897 ESP Fit Center 1417 is at -4.162701 1.119481 2.101897 ESP Fit Center 1418 is at -3.868550 0.825331 2.101897 ESP Fit Center 1419 is at -2.378819 1.942759 1.907836 ESP Fit Center 1420 is at -3.786014 2.643459 1.907836 ESP Fit Center 1421 is at -4.169824 2.452344 1.907836 ESP Fit Center 1422 is at -4.458678 2.135486 1.907836 ESP Fit Center 1423 is at -4.613564 1.735679 1.907836 ESP Fit Center 1424 is at -4.613564 1.306919 1.907836 ESP Fit Center 1425 is at -4.439151 2.643530 1.646675 ESP Fit Center 1426 is at -4.773696 2.679168 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ESP Fit Center 1445 is at -3.466732 1.521299 -1.938250 ESP Fit Center 1446 is at -3.148018 -0.885589 2.346694 ESP Fit Center 1447 is at -2.740511 -0.885589 2.303863 ESP Fit Center 1448 is at -2.944264 -0.532678 2.303863 ESP Fit Center 1449 is at -3.351771 -0.532678 2.303863 ESP Fit Center 1450 is at -2.944264 -1.238500 2.303863 ESP Fit Center 1451 is at -2.350814 -0.885589 2.177243 ESP Fit Center 1452 is at -2.457619 -0.486987 2.177243 ESP Fit Center 1453 is at -3.546620 -0.195190 2.177243 ESP Fit Center 1454 is at -3.148018 -1.682793 2.177243 ESP Fit Center 1455 is at -2.749416 -1.575988 2.177243 ESP Fit Center 1456 is at -2.457619 -1.284191 2.177243 ESP Fit Center 1457 is at -1.995959 -0.885589 1.972367 ESP Fit Center 1458 is at -3.041719 -2.032734 1.972367 ESP Fit Center 1459 is at -2.634501 -1.916870 1.972367 ESP Fit Center 1460 is at -2.296636 -1.661726 1.972367 ESP Fit Center 1461 is at -2.073755 -1.301761 1.972367 ESP Fit Center 1462 is at -2.940727 -2.327327 1.698190 ESP Fit Center 1463 is at -2.542939 -2.210526 1.698190 ESP Fit Center 1464 is at -2.194171 -1.986387 1.698190 ESP Fit Center 1465 is at -1.922678 -1.673067 1.698190 ESP Fit Center 1466 is at -2.623489 -2.499922 1.366694 ESP Fit Center 1467 is at -2.238500 -2.318760 1.366694 ESP Fit Center 1468 is at -2.733223 -2.702924 0.992367 ESP Fit Center 1469 is at -2.339228 -2.565059 0.992367 ESP Fit Center 1470 is at -3.042487 -2.831993 0.591570 ESP Fit Center 1471 is at -2.626535 -2.763801 0.591570 ESP Fit Center 1472 is at -2.234967 -2.607786 0.591570 ESP Fit Center 1473 is at -3.042487 -2.831993 0.181818 ESP Fit Center 1474 is at -2.626535 -2.763801 0.181818 ESP Fit Center 1475 is at -3.148018 -2.749660 -0.218979 ESP Fit Center 1476 is at -2.733223 -2.702924 -0.218979 ESP Fit Center 1477 is at -2.339228 -2.565059 -0.218979 ESP Fit Center 1478 is at -3.041437 -2.579649 -0.593306 ESP Fit Center 1479 is at -2.623489 -2.499922 -0.593306 ESP Fit Center 1480 is at -2.238500 -2.318760 -0.593306 ESP Fit Center 1481 is at -2.940727 -2.327327 -0.924802 ESP Fit Center 1482 is at -2.542939 -2.210526 -0.924802 ESP Fit Center 1483 is at -2.194171 -1.986387 -0.924802 ESP Fit Center 1484 is at -3.041719 -2.032734 -1.198979 ESP Fit Center 1485 is at -2.634501 -1.916870 -1.198979 ESP Fit Center 1486 is at -2.296636 -1.661726 -1.198979 ESP Fit Center 1487 is at -2.073755 -1.301761 -1.198979 ESP Fit Center 1488 is at -2.749416 -1.575988 -1.403855 ESP Fit Center 1489 is at -2.457619 -1.284191 -1.403855 ESP Fit Center 1490 is at -2.740511 -0.885589 -1.530475 ESP Fit Center 1491 is at -2.944264 -1.238500 -1.530475 ESP Fit Center 1492 is at -3.148018 -0.885589 -1.573306 ESP Fit Center 1493 is at -3.674958 4.018255 1.574106 ESP Fit Center 1494 is at -3.037550 4.369155 1.406273 ESP Fit Center 1495 is at -3.457550 4.481693 1.406273 ESP Fit Center 1496 is at -3.877550 4.369155 1.406273 ESP Fit Center 1497 is at -4.185011 4.061693 1.406273 ESP Fit Center 1498 is at -4.297550 3.641693 1.406273 ESP Fit Center 1499 is at -2.928040 4.705093 1.139290 ESP Fit Center 1500 is at -3.347941 4.824565 1.139290 ESP Fit Center 1501 is at -3.782645 4.784284 1.139290 ESP Fit Center 1502 is at -4.173443 4.589689 1.139290 ESP Fit Center 1503 is at -4.467556 4.267063 1.139290 ESP Fit Center 1504 is at -4.625262 3.859977 1.139290 ESP Fit Center 1505 is at -4.625262 3.423410 1.139290 ESP Fit Center 1506 is at -2.550420 4.779198 0.791350 ESP Fit Center 1507 is at -2.926007 4.996043 0.791350 ESP Fit Center 1508 is at -3.348823 5.092548 0.791350 ESP Fit Center 1509 is at -3.781301 5.060138 0.791350 ESP Fit Center 1510 is at -4.185011 4.901693 0.791350 ESP Fit Center 1511 is at -4.524084 4.631292 0.791350 ESP Fit Center 1512 is at -4.768390 4.272961 0.791350 ESP Fit Center 1513 is at -4.896222 3.858538 0.791350 ESP Fit Center 1514 is at -4.896222 3.424848 0.791350 ESP Fit Center 1515 is at -2.310089 4.789155 0.386166 ESP Fit Center 1516 is at -2.646172 5.047041 0.386166 ESP Fit Center 1517 is at -3.037550 5.209155 0.386166 ESP Fit Center 1518 is at -3.457550 5.264449 0.386166 ESP Fit Center 1519 is at -3.877550 5.209155 0.386166 ESP Fit Center 1520 is at -4.268928 5.047041 0.386166 ESP Fit Center 1521 is at -4.605011 4.789155 0.386166 ESP Fit Center 1522 is at -4.862897 4.453071 0.386166 ESP Fit Center 1523 is at -5.025011 4.061693 0.386166 ESP Fit Center 1524 is at -5.080305 3.641693 0.386166 ESP Fit Center 1525 is at -5.025011 3.221693 0.386166 ESP Fit Center 1526 is at -2.557361 5.060164 -0.048650 ESP Fit Center 1527 is at -2.938401 5.239468 -0.048650 ESP Fit Center 1528 is at -3.352062 5.318378 -0.048650 ESP Fit Center 1529 is at -3.772351 5.291936 -0.048650 ESP Fit Center 1530 is at -4.172859 5.161803 -0.048650 ESP Fit Center 1531 is at -4.528422 4.936156 -0.048650 ESP Fit Center 1532 is at -4.816698 4.629172 -0.048650 ESP Fit Center 1533 is at -5.019574 4.260143 -0.048650 ESP Fit Center 1534 is at -5.124303 3.852253 -0.048650 ESP Fit Center 1535 is at -5.124303 3.431133 -0.048650 ESP Fit Center 1536 is at -2.646172 5.047041 -0.483466 ESP Fit Center 1537 is at -3.037550 5.209155 -0.483466 ESP Fit Center 1538 is at -3.457550 5.264449 -0.483466 ESP Fit Center 1539 is at -3.877550 5.209155 -0.483466 ESP Fit Center 1540 is at -4.268928 5.047041 -0.483466 ESP Fit Center 1541 is at -4.605011 4.789155 -0.483466 ESP Fit Center 1542 is at -4.862897 4.453071 -0.483466 ESP Fit Center 1543 is at -5.025011 4.061693 -0.483466 ESP Fit Center 1544 is at -5.080305 3.641693 -0.483466 ESP Fit Center 1545 is at -5.025011 3.221693 -0.483466 ESP Fit Center 1546 is at -2.550420 4.779198 -0.888650 ESP Fit Center 1547 is at -2.926007 4.996043 -0.888650 ESP Fit Center 1548 is at -3.348823 5.092548 -0.888650 ESP Fit Center 1549 is at -3.781301 5.060138 -0.888650 ESP Fit Center 1550 is at -4.185011 4.901693 -0.888650 ESP Fit Center 1551 is at -4.524084 4.631292 -0.888650 ESP Fit Center 1552 is at -4.768390 4.272961 -0.888650 ESP Fit Center 1553 is at -4.896222 3.858538 -0.888650 ESP Fit Center 1554 is at -4.896222 3.424848 -0.888650 ESP Fit Center 1555 is at -4.768390 3.010426 -0.888650 ESP Fit Center 1556 is at -2.579652 4.442003 -1.236589 ESP Fit Center 1557 is at -2.928040 4.705093 -1.236589 ESP Fit Center 1558 is at -3.347941 4.824565 -1.236589 ESP Fit Center 1559 is at -3.782645 4.784284 -1.236589 ESP Fit Center 1560 is at -4.173443 4.589689 -1.236589 ESP Fit Center 1561 is at -4.467556 4.267063 -1.236589 ESP Fit Center 1562 is at -4.625262 3.859977 -1.236589 ESP Fit Center 1563 is at -4.625262 3.423410 -1.236589 ESP Fit Center 1564 is at -3.037550 4.369155 -1.503572 ESP Fit Center 1565 is at -3.457550 4.481693 -1.503572 ESP Fit Center 1566 is at -3.877550 4.369155 -1.503572 ESP Fit Center 1567 is at -4.185011 4.061693 -1.503572 ESP Fit Center 1568 is at -4.297550 3.641693 -1.503572 ESP Fit Center 1569 is at -3.240142 4.018255 -1.671405 ESP Fit Center 1570 is at -3.674958 4.018255 -1.671405 ESP Fit Center 1571 is at -3.892366 3.641693 -1.671405 ESP Fit Center 1572 is at -4.752426 1.844190 1.850361 ESP Fit Center 1573 is at -4.969834 1.467628 1.850361 ESP Fit Center 1574 is at -4.955018 2.195090 1.682528 ESP Fit Center 1575 is at -5.262479 1.887628 1.682528 ESP Fit Center 1576 is at -5.375018 1.467628 1.682528 ESP Fit Center 1577 is at -4.860113 2.610219 1.415545 ESP Fit Center 1578 is at -5.250911 2.415624 1.415545 ESP Fit Center 1579 is at -5.545024 2.092998 1.415545 ESP Fit Center 1580 is at -5.702730 1.685912 1.415545 ESP Fit Center 1581 is at -5.702730 1.249345 1.415545 ESP Fit Center 1582 is at -4.858769 2.886073 1.067605 ESP Fit Center 1583 is at -5.262479 2.727628 1.067605 ESP Fit Center 1584 is at -5.601552 2.457227 1.067605 ESP Fit Center 1585 is at -5.845858 2.098896 1.067605 ESP Fit Center 1586 is at -5.973690 1.684473 1.067605 ESP Fit Center 1587 is at -5.973690 1.250783 1.067605 ESP Fit Center 1588 is at -4.955018 3.035090 0.662421 ESP Fit Center 1589 is at -5.346395 2.872976 0.662421 ESP Fit Center 1590 is at -5.682479 2.615090 0.662421 ESP Fit Center 1591 is at -5.940365 2.279006 0.662421 ESP Fit Center 1592 is at -6.102479 1.887628 0.662421 ESP Fit Center 1593 is at -6.157773 1.467628 0.662421 ESP Fit Center 1594 is at -6.102479 1.047628 0.662421 ESP Fit Center 1595 is at -5.250327 2.987738 0.227605 ESP Fit Center 1596 is at -5.605890 2.762090 0.227605 ESP Fit Center 1597 is at -5.894166 2.455107 0.227605 ESP Fit Center 1598 is at -6.097042 2.086077 0.227605 ESP Fit Center 1599 is at -6.201770 1.678188 0.227605 ESP Fit Center 1600 is at -6.201770 1.257068 0.227605 ESP Fit Center 1601 is at -6.097042 0.849179 0.227605 ESP Fit Center 1602 is at -5.346395 2.872976 -0.207211 ESP Fit Center 1603 is at -5.682479 2.615090 -0.207211 ESP Fit Center 1604 is at -5.940365 2.279006 -0.207211 ESP Fit Center 1605 is at -6.102479 1.887628 -0.207211 ESP Fit Center 1606 is at -6.157773 1.467628 -0.207211 ESP Fit Center 1607 is at -6.102479 1.047628 -0.207211 ESP Fit Center 1608 is at -5.262479 2.727628 -0.612395 ESP Fit Center 1609 is at -5.601552 2.457227 -0.612395 ESP Fit Center 1610 is at -5.845858 2.098896 -0.612395 ESP Fit Center 1611 is at -5.973690 1.684473 -0.612395 ESP Fit Center 1612 is at -5.973690 1.250783 -0.612395 ESP Fit Center 1613 is at -5.250911 2.415624 -0.960334 ESP Fit Center 1614 is at -5.545024 2.092998 -0.960334 ESP Fit Center 1615 is at -5.702730 1.685912 -0.960334 ESP Fit Center 1616 is at -5.702730 1.249345 -0.960334 ESP Fit Center 1617 is at -4.955018 2.195090 -1.227317 ESP Fit Center 1618 is at -5.262479 1.887628 -1.227317 ESP Fit Center 1619 is at -5.375018 1.467628 -1.227317 ESP Fit Center 1620 is at -4.969834 1.467628 -1.395150 ESP Fit Center 1621 is at -4.517455 -1.163548 2.680533 ESP Fit Center 1622 is at -4.107765 -1.163548 2.640183 ESP Fit Center 1623 is at -3.713820 -1.163548 2.520680 ESP Fit Center 1624 is at -3.821487 -0.761731 2.520680 ESP Fit Center 1625 is at -3.821487 -1.565366 2.520680 ESP Fit Center 1626 is at -3.350758 -1.163548 2.326620 ESP Fit Center 1627 is at -3.429542 -0.742089 2.326620 ESP Fit Center 1628 is at -3.655255 -0.377549 2.326620 ESP Fit Center 1629 is at -3.429542 -1.585008 2.326620 ESP Fit Center 1630 is at -5.942230 -1.581900 2.065458 ESP Fit Center 1631 is at -6.212803 -1.581414 1.747231 ESP Fit Center 1632 is at -3.998411 -3.032977 -0.223102 ESP Fit Center 1633 is at -3.608674 -2.877692 -0.223102 ESP Fit Center 1634 is at -5.994585 0.521808 0.063300 ESP Fit Center 1635 is at -3.515632 -0.465897 -1.543970 ESP Fit Center 1636 is at -3.581114 -0.862677 -1.907032 ESP Fit Center 1637 is at -3.851688 -0.862192 -2.225259 ESP Fit Center 1638 is at -6.080097 -1.280543 -2.680482 ESP Fit Center 1639 is at -5.972431 -1.682361 -2.680482 ESP Fit Center 1640 is at -5.686152 -1.280543 -2.799984 ESP Fit Center 1641 is at -5.276462 -1.280543 -2.840335 ESP Fit Center 1642 is at -4.966068 -0.422858 2.913734 ESP Fit Center 1643 is at -4.531252 -0.422858 2.856490 ESP Fit Center 1644 is at -4.748660 -0.046297 2.856490 ESP Fit Center 1645 is at -5.183476 -0.046297 2.856490 ESP Fit Center 1646 is at -5.400884 -0.422858 2.856490 ESP Fit Center 1647 is at -5.183476 -0.799420 2.856490 ESP Fit Center 1648 is at -4.748660 -0.799420 2.856490 ESP Fit Center 1649 is at -4.126068 -0.422858 2.688657 ESP Fit Center 1650 is at -4.238606 -0.002858 2.688657 ESP Fit Center 1651 is at -4.546068 0.304603 2.688657 ESP Fit Center 1652 is at -4.966068 0.417142 2.688657 ESP Fit Center 1653 is at -5.386068 0.304603 2.688657 ESP Fit Center 1654 is at -5.693529 -0.002858 2.688657 ESP Fit Center 1655 is at -5.806068 -0.422858 2.688657 ESP Fit Center 1656 is at -5.693529 -0.842858 2.688657 ESP Fit Center 1657 is at -5.386068 -1.150320 2.688657 ESP Fit Center 1658 is at -4.966068 -1.262858 2.688657 ESP Fit Center 1659 is at -4.546068 -1.150320 2.688657 ESP Fit Center 1660 is at -4.238606 -0.842858 2.688657 ESP Fit Center 1661 is at -3.778128 -0.422858 2.421674 ESP Fit Center 1662 is at -3.858347 0.006275 2.421674 ESP Fit Center 1663 is at -4.088170 0.377451 2.421674 ESP Fit Center 1664 is at -4.436558 0.640541 2.421674 ESP Fit Center 1665 is at -4.856458 0.760014 2.421674 ESP Fit Center 1666 is at -5.291163 0.719732 2.421674 ESP Fit Center 1667 is at -5.681961 0.525138 2.421674 ESP Fit Center 1668 is at -5.976074 0.202511 2.421674 ESP Fit Center 1669 is at -6.133780 -0.204575 2.421674 ESP Fit Center 1670 is at -6.133780 -0.641142 2.421674 ESP Fit Center 1671 is at -5.976074 -1.048228 2.421674 ESP Fit Center 1672 is at -5.681961 -1.370854 2.421674 ESP Fit Center 1673 is at -3.763954 0.396729 2.073734 ESP Fit Center 1674 is at -4.058938 0.714646 2.073734 ESP Fit Center 1675 is at -4.434525 0.931491 2.073734 ESP Fit Center 1676 is at -4.857341 1.027996 2.073734 ESP Fit Center 1677 is at -5.289818 0.995586 2.073734 ESP Fit Center 1678 is at -5.693529 0.837142 2.073734 ESP Fit Center 1679 is at -6.032601 0.566740 2.073734 ESP Fit Center 1680 is at -6.276908 0.208409 2.073734 ESP Fit Center 1681 is at -6.404740 -0.206013 2.073734 ESP Fit Center 1682 is at -6.404740 -0.639703 2.073734 ESP Fit Center 1683 is at -6.276908 -1.054126 2.073734 ESP Fit Center 1684 is at -6.032601 -1.412457 2.073734 ESP Fit Center 1685 is at -5.386068 1.144603 1.668550 ESP Fit Center 1686 is at -5.777445 0.982489 1.668550 ESP Fit Center 1687 is at -6.113529 0.724603 1.668550 ESP Fit Center 1688 is at -6.371415 0.388519 1.668550 ESP Fit Center 1689 is at -6.533529 -0.002858 1.668550 ESP Fit Center 1690 is at -6.588823 -0.422858 1.668550 ESP Fit Center 1691 is at -6.533529 -0.842858 1.668550 ESP Fit Center 1692 is at -6.371415 -1.234236 1.668550 ESP Fit Center 1693 is at -6.036940 0.871604 1.233734 ESP Fit Center 1694 is at -6.325216 0.564621 1.233734 ESP Fit Center 1695 is at -6.528092 0.195591 1.233734 ESP Fit Center 1696 is at -6.113529 0.724603 0.798918 ESP Fit Center 1697 is at -6.371415 0.388519 0.798918 ESP Fit Center 1698 is at -6.032601 0.566740 0.393734 ESP Fit Center 1699 is at -4.539943 -2.112767 2.780179 ESP Fit Center 1700 is at -4.105127 -2.112767 2.722934 ESP Fit Center 1701 is at -4.322535 -1.736206 2.722934 ESP Fit Center 1702 is at -4.757351 -1.736206 2.722934 ESP Fit Center 1703 is at -4.974759 -2.112767 2.722934 ESP Fit Center 1704 is at -4.757351 -2.489329 2.722934 ESP Fit Center 1705 is at -4.322535 -2.489329 2.722934 ESP Fit Center 1706 is at -3.699943 -2.112767 2.555102 ESP Fit Center 1707 is at -3.812482 -1.692767 2.555102 ESP Fit Center 1708 is at -5.267405 -1.692767 2.555102 ESP Fit Center 1709 is at -5.379943 -2.112767 2.555102 ESP Fit Center 1710 is at -5.267405 -2.532767 2.555102 ESP Fit Center 1711 is at -4.959943 -2.840229 2.555102 ESP Fit Center 1712 is at -4.539943 -2.952767 2.555102 ESP Fit Center 1713 is at -4.119943 -2.840229 2.555102 ESP Fit Center 1714 is at -3.812482 -2.532767 2.555102 ESP Fit Center 1715 is at -3.352004 -2.112767 2.288118 ESP Fit Center 1716 is at -5.707656 -1.894484 2.288118 ESP Fit Center 1717 is at -5.707656 -2.331051 2.288118 ESP Fit Center 1718 is at -5.549950 -2.738137 2.288118 ESP Fit Center 1719 is at -5.255837 -3.060763 2.288118 ESP Fit Center 1720 is at -4.865038 -3.255358 2.288118 ESP Fit Center 1721 is at -4.430334 -3.295639 2.288118 ESP Fit Center 1722 is at -4.010433 -3.176167 2.288118 ESP Fit Center 1723 is at -3.662046 -2.913077 2.288118 ESP Fit Center 1724 is at -3.432223 -2.541901 2.288118 ESP Fit Center 1725 is at -3.085021 -2.112767 1.940179 ESP Fit Center 1726 is at -5.978616 -1.895922 1.940179 ESP Fit Center 1727 is at -5.978616 -2.329612 1.940179 ESP Fit Center 1728 is at -5.850783 -2.744035 1.940179 ESP Fit Center 1729 is at -5.606477 -3.102366 1.940179 ESP Fit Center 1730 is at -5.267405 -3.372767 1.940179 ESP Fit Center 1731 is at -4.863694 -3.531212 1.940179 ESP Fit Center 1732 is at -4.431217 -3.563622 1.940179 ESP Fit Center 1733 is at -4.008401 -3.467117 1.940179 ESP Fit Center 1734 is at -3.632814 -3.250272 1.940179 ESP Fit Center 1735 is at -3.337830 -2.932354 1.940179 ESP Fit Center 1736 is at -3.149659 -2.541613 1.940179 ESP Fit Center 1737 is at -6.162699 -2.112767 1.534995 ESP Fit Center 1738 is at -6.107405 -2.532767 1.534995 ESP Fit Center 1739 is at -5.945291 -2.924145 1.534995 ESP Fit Center 1740 is at -5.687405 -3.260229 1.534995 ESP Fit Center 1741 is at -5.351321 -3.518115 1.534995 ESP Fit Center 1742 is at -4.959943 -3.680229 1.534995 ESP Fit Center 1743 is at -4.539943 -3.735523 1.534995 ESP Fit Center 1744 is at -4.119943 -3.680229 1.534995 ESP Fit Center 1745 is at -3.728566 -3.518115 1.534995 ESP Fit Center 1746 is at -3.392482 -3.260229 1.534995 ESP Fit Center 1747 is at -3.134596 -2.924145 1.534995 ESP Fit Center 1748 is at -2.972482 -2.532767 1.534995 ESP Fit Center 1749 is at -5.610816 -3.407230 1.100179 ESP Fit Center 1750 is at -5.255253 -3.632877 1.100179 ESP Fit Center 1751 is at -4.854744 -3.763010 1.100179 ESP Fit Center 1752 is at -4.434455 -3.789452 1.100179 ESP Fit Center 1753 is at -4.020795 -3.710542 1.100179 ESP Fit Center 1754 is at -3.639754 -3.531238 1.100179 ESP Fit Center 1755 is at -3.315276 -3.262806 1.100179 ESP Fit Center 1756 is at -3.067748 -2.922113 1.100179 ESP Fit Center 1757 is at -5.351321 -3.518115 0.665363 ESP Fit Center 1758 is at -4.959943 -3.680229 0.665363 ESP Fit Center 1759 is at -4.539943 -3.735523 0.665363 ESP Fit Center 1760 is at -4.119943 -3.680229 0.665363 ESP Fit Center 1761 is at -3.728566 -3.518115 0.665363 ESP Fit Center 1762 is at -3.392482 -3.260229 0.665363 ESP Fit Center 1763 is at -3.134596 -2.924145 0.665363 ESP Fit Center 1764 is at -5.267405 -3.372767 0.260179 ESP Fit Center 1765 is at -4.863694 -3.531212 0.260179 ESP Fit Center 1766 is at -4.431217 -3.563622 0.260179 ESP Fit Center 1767 is at -4.008401 -3.467117 0.260179 ESP Fit Center 1768 is at -3.632814 -3.250272 0.260179 ESP Fit Center 1769 is at -3.337830 -2.932354 0.260179 ESP Fit Center 1770 is at -4.865038 -3.255358 -0.087760 ESP Fit Center 1771 is at -4.430334 -3.295639 -0.087760 ESP Fit Center 1772 is at -4.010433 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Center 1844 is at -6.990370 -2.767124 -2.333783 ESP Fit Center 1845 is at -6.563439 -2.806685 -2.333783 ESP Fit Center 1846 is at -6.151046 -2.689349 -2.333783 ESP Fit Center 1847 is at -6.671088 -0.841329 -2.527844 ESP Fit Center 1848 is at -7.072905 -0.948995 -2.527844 ESP Fit Center 1849 is at -7.367056 -1.243146 -2.527844 ESP Fit Center 1850 is at -7.474723 -1.644964 -2.527844 ESP Fit Center 1851 is at -7.367056 -2.046782 -2.527844 ESP Fit Center 1852 is at -7.072905 -2.340932 -2.527844 ESP Fit Center 1853 is at -6.671088 -2.448599 -2.527844 ESP Fit Center 1854 is at -6.269270 -2.340932 -2.527844 ESP Fit Center 1855 is at -6.261398 -1.644964 -2.647346 ESP Fit Center 1856 is at -6.466243 -1.290162 -2.647346 ESP Fit Center 1857 is at -6.875933 -1.290162 -2.647346 ESP Fit Center 1858 is at -7.080777 -1.644964 -2.647346 ESP Fit Center 1859 is at -6.875933 -1.999766 -2.647346 ESP Fit Center 1860 is at -6.466243 -1.999766 -2.647346 ESP Fit Center 1861 is at -6.671088 -1.644964 -2.687697 ESP Fit Center 1862 is at -4.677839 -3.211033 -0.165976 ESP Fit Center 1863 is at -5.111199 -3.446606 -0.513915 ESP Fit Center 1864 is at -4.678721 -3.479016 -0.513915 ESP Fit Center 1865 is at -4.255905 -3.382511 -0.513915 ESP Fit Center 1866 is at -3.880318 -3.165666 -0.513915 ESP Fit Center 1867 is at -3.585334 -2.847749 -0.513915 ESP Fit Center 1868 is at -5.207448 -3.595623 -0.919099 ESP Fit Center 1869 is at -4.787448 -3.650917 -0.919099 ESP Fit Center 1870 is at -4.367448 -3.595623 -0.919099 ESP Fit Center 1871 is at -3.976070 -3.433509 -0.919099 ESP Fit Center 1872 is at -3.639986 -3.175623 -0.919099 ESP Fit Center 1873 is at -3.382100 -2.839539 -0.919099 ESP Fit Center 1874 is at -3.219986 -2.448162 -0.919099 ESP Fit Center 1875 is at -3.107448 -2.028162 -1.353915 ESP Fit Center 1876 is at -5.502757 -3.548271 -1.353915 ESP Fit Center 1877 is at -5.102248 -3.678404 -1.353915 ESP Fit Center 1878 is at -4.681960 -3.704847 -1.353915 ESP Fit Center 1879 is at -4.268299 -3.625937 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1933 is at -4.570040 -2.404723 -2.976671 ESP Fit Center 1934 is at -4.787448 -2.028162 -3.033915 ESP Fit Center 1935 is at -6.289956 0.642334 -0.448243 ESP Fit Center 1936 is at -6.034800 1.058083 -0.853427 ESP Fit Center 1937 is at -6.370883 0.800197 -0.853427 ESP Fit Center 1938 is at -6.628769 0.464113 -0.853427 ESP Fit Center 1939 is at -5.538223 1.302978 -1.288243 ESP Fit Center 1940 is at -5.938731 1.172845 -1.288243 ESP Fit Center 1941 is at -6.294294 0.947198 -1.288243 ESP Fit Center 1942 is at -6.582571 0.640215 -1.288243 ESP Fit Center 1943 is at -3.600667 -0.347264 -1.723059 ESP Fit Center 1944 is at -3.655961 0.072736 -1.723059 ESP Fit Center 1945 is at -3.818075 0.464113 -1.723059 ESP Fit Center 1946 is at -4.075961 0.800197 -1.723059 ESP Fit Center 1947 is at -4.412044 1.058083 -1.723059 ESP Fit Center 1948 is at -4.803422 1.220197 -1.723059 ESP Fit Center 1949 is at -5.223422 1.275491 -1.723059 ESP Fit Center 1950 is at -5.643422 1.220197 -1.723059 ESP Fit Center 1951 is at -6.034800 1.058083 -1.723059 ESP Fit Center 1952 is at -6.370883 0.800197 -1.723059 ESP Fit Center 1953 is at -6.628769 0.464113 -1.723059 ESP Fit Center 1954 is at -3.768499 -0.347264 -2.128243 ESP Fit Center 1955 is at -3.833138 0.081582 -2.128243 ESP Fit Center 1956 is at -4.021309 0.472323 -2.128243 ESP Fit Center 1957 is at -4.316293 0.790240 -2.128243 ESP Fit Center 1958 is at -4.691879 1.007085 -2.128243 ESP Fit Center 1959 is at -5.114696 1.103590 -2.128243 ESP Fit Center 1960 is at -5.547173 1.071180 -2.128243 ESP Fit Center 1961 is at -5.950883 0.912736 -2.128243 ESP Fit Center 1962 is at -6.289956 0.642334 -2.128243 ESP Fit Center 1963 is at -6.534262 0.284003 -2.128243 ESP Fit Center 1964 is at -6.662094 -0.130419 -2.128243 ESP Fit Center 1965 is at -4.035483 -0.347264 -2.476182 ESP Fit Center 1966 is at -4.115702 0.081869 -2.476182 ESP Fit Center 1967 is at -4.345524 0.453045 -2.476182 ESP Fit Center 1968 is at -4.693912 0.716135 -2.476182 ESP Fit Center 1969 is at 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1.312598 ESP Fit Center 2078 is at -7.944956 -2.317243 1.045615 ESP Fit Center 2079 is at -7.944956 -2.753810 1.045615 ESP Fit Center 2080 is at -7.787250 -3.160896 1.045615 ESP Fit Center 2081 is at -7.493137 -3.483523 1.045615 ESP Fit Center 2082 is at -7.102338 -3.678117 1.045615 ESP Fit Center 2083 is at -6.667634 -3.718398 1.045615 ESP Fit Center 2084 is at -6.247733 -3.598926 1.045615 ESP Fit Center 2085 is at -5.899345 -3.335836 1.045615 ESP Fit Center 2086 is at -8.215915 -2.318681 0.697675 ESP Fit Center 2087 is at -8.215915 -2.752371 0.697675 ESP Fit Center 2088 is at -8.088083 -3.166794 0.697675 ESP Fit Center 2089 is at -7.843777 -3.525125 0.697675 ESP Fit Center 2090 is at -7.504704 -3.795526 0.697675 ESP Fit Center 2091 is at -7.100994 -3.953971 0.697675 ESP Fit Center 2092 is at -6.668517 -3.986381 0.697675 ESP Fit Center 2093 is at -6.245700 -3.889876 0.697675 ESP Fit Center 2094 is at -5.870114 -3.673031 0.697675 ESP Fit Center 2095 is at -8.399998 -2.535526 0.292491 ESP Fit Center 2096 is at -8.344704 -2.955526 0.292491 ESP Fit Center 2097 is at -8.182590 -3.346904 0.292491 ESP Fit Center 2098 is at -7.924704 -3.682988 0.292491 ESP Fit Center 2099 is at -7.588621 -3.940874 0.292491 ESP Fit Center 2100 is at -7.197243 -4.102988 0.292491 ESP Fit Center 2101 is at -6.777243 -4.158282 0.292491 ESP Fit Center 2102 is at -6.357243 -4.102988 0.292491 ESP Fit Center 2103 is at -5.965865 -3.940874 0.292491 ESP Fit Center 2104 is at -5.629782 -3.682988 0.292491 ESP Fit Center 2105 is at -5.371896 -3.346904 0.292491 ESP Fit Center 2106 is at -8.443996 -2.746086 -0.142325 ESP Fit Center 2107 is at -8.339268 -3.153976 -0.142325 ESP Fit Center 2108 is at -8.136392 -3.523006 -0.142325 ESP Fit Center 2109 is at -7.848115 -3.829989 -0.142325 ESP Fit Center 2110 is at -7.492552 -4.055636 -0.142325 ESP Fit Center 2111 is at -7.092044 -4.185769 -0.142325 ESP Fit Center 2112 is at -6.671755 -4.212211 -0.142325 ESP Fit Center 2113 is at -6.258095 -4.133301 -0.142325 ESP Fit Center 2114 is at -5.877054 -3.953997 -0.142325 ESP Fit Center 2115 is at -5.552576 -3.685566 -0.142325 ESP Fit Center 2116 is at -5.305048 -3.344873 -0.142325 ESP Fit Center 2117 is at -8.344704 -2.955526 -0.577141 ESP Fit Center 2118 is at -8.182590 -3.346904 -0.577141 ESP Fit Center 2119 is at -7.924704 -3.682988 -0.577141 ESP Fit Center 2120 is at -7.588621 -3.940874 -0.577141 ESP Fit Center 2121 is at -7.197243 -4.102988 -0.577141 ESP Fit Center 2122 is at -6.777243 -4.158282 -0.577141 ESP Fit Center 2123 is at -6.357243 -4.102988 -0.577141 ESP Fit Center 2124 is at -5.965865 -3.940874 -0.577141 ESP Fit Center 2125 is at -5.629782 -3.682988 -0.577141 ESP Fit Center 2126 is at -8.088083 -3.166794 -0.982325 ESP Fit Center 2127 is at -7.843777 -3.525125 -0.982325 ESP Fit Center 2128 is at -7.504704 -3.795526 -0.982325 ESP Fit Center 2129 is at -7.100994 -3.953971 -0.982325 ESP Fit Center 2130 is at -6.668517 -3.986381 -0.982325 ESP Fit Center 2131 is at -6.245700 -3.889876 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ESP Fit Center 2150 is at 6.911990 -2.011491 -1.836452 ESP Fit Center 2151 is at 6.746528 1.673481 -2.240544 ESP Fit Center 2152 is at 6.746528 -2.000684 -2.240544 ESP Fit Center 2153 is at 3.370551 0.046673 -2.619696 ESP Fit Center 2154 is at 3.370551 -0.373876 -2.619696 ESP Fit Center 2155 is at 6.870339 -1.670055 -2.619696 ESP Fit Center 2156 is at 6.846725 1.018168 -2.962386 ESP Fit Center 2157 is at 6.846725 -1.345371 -2.962386 ESP Fit Center 2158 is at 6.756452 0.637955 -3.258203 ESP Fit Center 2159 is at 6.491316 0.963852 -3.258203 ESP Fit Center 2160 is at 6.756452 -0.965159 -3.258203 ESP Fit Center 2161 is at 6.638348 -0.163602 -3.498157 ESP Fit Center 2162 is at 6.565979 0.246822 -3.498157 ESP Fit Center 2163 is at 6.357601 0.607743 -3.498157 ESP Fit Center 2164 is at 4.238348 -0.163602 -3.498157 ESP Fit Center 2165 is at 6.357601 -0.934947 -3.498157 ESP Fit Center 2166 is at 6.565979 -0.574026 -3.498157 ESP Fit Center 2167 is at 6.259196 -0.163602 -3.674958 ESP Fit Center 2168 is at 6.149223 0.246822 -3.674958 ESP Fit Center 2169 is at 5.848772 0.547274 -3.674958 ESP Fit Center 2170 is at 4.617499 -0.163602 -3.674958 ESP Fit Center 2171 is at 6.149223 -0.574026 -3.674958 ESP Fit Center 2172 is at 5.855103 -0.163602 -3.783234 ESP Fit Center 2173 is at 5.646725 0.197319 -3.783234 ESP Fit Center 2174 is at 5.229970 0.197319 -3.783234 ESP Fit Center 2175 is at 5.021592 -0.163602 -3.783234 ESP Fit Center 2176 is at 5.646725 -0.524523 -3.783234 ESP Fit Center 2177 is at 5.438348 -0.163602 -3.819696 ESP Fit Center 2178 is at 7.134388 1.298227 2.037103 ESP Fit Center 2179 is at 6.992434 1.688242 2.037103 ESP Fit Center 2180 is at 6.764363 2.035008 2.037103 ESP Fit Center 2181 is at 6.462470 2.319829 2.037103 ESP Fit Center 2182 is at 6.103029 2.527352 2.037103 ESP Fit Center 2183 is at 5.705420 2.646389 2.037103 ESP Fit Center 2184 is at 5.291076 2.670522 2.037103 ESP Fit Center 2185 is at 4.882336 2.598450 2.037103 ESP Fit Center 2186 is at 7.400179 0.885987 1.685655 ESP Fit Center 2187 is at 7.356362 1.302885 1.685655 ESP Fit Center 2188 is at 7.226824 1.701562 1.685655 ESP Fit Center 2189 is at 7.017227 2.064594 1.685655 ESP Fit Center 2190 is at 6.736731 2.376116 1.685655 ESP Fit Center 2191 is at 6.397597 2.622512 1.685655 ESP Fit Center 2192 is at 6.014644 2.793013 1.685655 ESP Fit Center 2193 is at 5.604611 2.880169 1.685655 ESP Fit Center 2194 is at 5.185417 2.880169 1.685655 ESP Fit Center 2195 is at 4.775383 2.793013 1.685655 ESP Fit Center 2196 is at 4.392431 2.622512 1.685655 ESP Fit Center 2197 is at 4.053296 2.376116 1.685655 ESP Fit Center 2198 is at 6.736731 -0.604141 1.685655 ESP Fit Center 2199 is at 7.017227 -0.292620 1.685655 ESP Fit Center 2200 is at 7.226824 0.070413 1.685655 ESP Fit Center 2201 is at 7.356362 0.469090 1.685655 ESP Fit Center 2202 is at 7.549503 0.885987 1.300206 ESP Fit Center 2203 is at 7.508105 1.306307 1.300206 ESP Fit Center 2204 is at 7.385502 1.710475 1.300206 ESP Fit Center 2205 is at 7.186406 2.082957 1.300206 ESP Fit Center 2206 is at 6.918468 2.409441 1.300206 ESP Fit Center 2207 is at 6.591984 2.677380 1.300206 ESP Fit Center 2208 is at 6.219501 2.876476 1.300206 ESP Fit Center 2209 is at 5.815334 2.999079 1.300206 ESP Fit Center 2210 is at 5.395014 3.040477 1.300206 ESP Fit Center 2211 is at 4.974694 2.999079 1.300206 ESP Fit Center 2212 is at 4.570526 2.876476 1.300206 ESP Fit Center 2213 is at 4.198043 2.677380 1.300206 ESP Fit Center 2214 is at 7.186406 -0.310983 1.300206 ESP Fit Center 2215 is at 7.385502 0.061500 1.300206 ESP Fit Center 2216 is at 7.508105 0.465667 1.300206 ESP Fit Center 2217 is at 7.625458 0.885987 0.893882 ESP Fit Center 2218 is at 7.585151 1.308102 0.893882 ESP Fit Center 2219 is at 7.465687 1.714960 0.893882 ESP Fit Center 2220 is at 7.271383 2.091857 0.893882 ESP Fit Center 2221 is at 7.009262 2.425170 0.893882 ESP Fit Center 2222 is at 6.688798 2.702854 0.893882 ESP Fit Center 2223 is at 6.321574 2.914871 0.893882 ESP Fit Center 2224 is at 5.920861 3.053559 0.893882 ESP Fit Center 2225 is at 5.501142 3.113905 0.893882 ESP Fit Center 2226 is at 5.077588 3.093729 0.893882 ESP Fit Center 2227 is at 4.665507 2.993759 0.893882 ESP Fit Center 2228 is at 7.271383 -0.319882 0.893882 ESP Fit Center 2229 is at 7.465687 0.057015 0.893882 ESP Fit Center 2230 is at 7.585151 0.463873 0.893882 ESP Fit Center 2231 is at 7.625458 0.885987 0.480520 ESP Fit Center 2232 is at 7.585151 1.308102 0.480520 ESP Fit Center 2233 is at 7.465687 1.714960 0.480520 ESP Fit Center 2234 is at 7.271383 2.091857 0.480520 ESP Fit Center 2235 is at 7.009262 2.425170 0.480520 ESP Fit Center 2236 is at 6.688798 2.702854 0.480520 ESP Fit Center 2237 is at 6.321574 2.914871 0.480520 ESP Fit Center 2238 is at 5.920861 3.053559 0.480520 ESP Fit Center 2239 is at 5.501142 3.113905 0.480520 ESP Fit Center 2240 is at 5.077588 3.093729 0.480520 ESP Fit Center 2241 is at 4.665507 2.993759 0.480520 ESP Fit Center 2242 is at 7.465687 0.057015 0.480520 ESP Fit Center 2243 is at 7.585151 0.463873 0.480520 ESP Fit Center 2244 is at 7.549503 0.885987 0.074196 ESP Fit Center 2245 is at 7.508105 1.306307 0.074196 ESP Fit Center 2246 is at 7.385502 1.710475 0.074196 ESP Fit Center 2247 is at 7.186406 2.082957 0.074196 ESP Fit Center 2248 is at 6.918468 2.409441 0.074196 ESP Fit Center 2249 is at 6.591984 2.677380 0.074196 ESP Fit Center 2250 is at 6.219501 2.876476 0.074196 ESP Fit Center 2251 is at 5.815334 2.999079 0.074196 ESP Fit Center 2252 is at 5.395014 3.040477 0.074196 ESP Fit Center 2253 is at 4.974694 2.999079 0.074196 ESP Fit Center 2254 is at 7.356362 1.302885 -0.311253 ESP Fit Center 2255 is at 7.226824 1.701562 -0.311253 ESP Fit Center 2256 is at 7.017227 2.064594 -0.311253 ESP Fit Center 2257 is at 6.736731 2.376116 -0.311253 ESP Fit Center 2258 is at 6.397597 2.622512 -0.311253 ESP Fit Center 2259 is at 6.014644 2.793013 -0.311253 ESP Fit Center 2260 is at 5.604611 2.880169 -0.311253 ESP Fit Center 2261 is at 5.185417 2.880169 -0.311253 ESP Fit Center 2262 is at 6.992434 1.688242 -0.662700 ESP Fit Center 2263 is at 6.764363 2.035008 -0.662700 ESP Fit Center 2264 is at 6.462470 2.319829 -0.662700 ESP Fit Center 2265 is at 6.103029 2.527352 -0.662700 ESP Fit Center 2266 is at 5.705420 2.646389 -0.662700 ESP Fit Center 2267 is at 5.291076 2.670522 -0.662700 ESP Fit Center 2268 is at 4.882336 2.598450 -0.662700 ESP Fit Center 2269 is at 6.383250 2.026473 -0.968179 ESP Fit Center 2270 is at 6.021907 2.258693 -0.968179 ESP Fit Center 2271 is at 5.609778 2.379705 -0.968179 ESP Fit Center 2272 is at 1.541030 -1.673005 2.642114 ESP Fit Center 2273 is at 1.957785 -1.673005 2.605652 ESP Fit Center 2274 is at 1.749408 -1.312084 2.605652 ESP Fit Center 2275 is at 1.332652 -1.312084 2.605652 ESP Fit Center 2276 is at 1.124274 -1.673005 2.605652 ESP Fit Center 2277 is at 1.332652 -2.033926 2.605652 ESP Fit Center 2278 is at 1.749408 -2.033926 2.605652 ESP Fit Center 2279 is at 2.251905 -1.262581 2.497376 ESP Fit Center 2280 is at 1.951454 -0.962130 2.497376 ESP Fit Center 2281 is at 1.541030 -0.852157 2.497376 ESP Fit Center 2282 is at 1.130606 -0.962130 2.497376 ESP Fit Center 2283 is at 0.830154 -1.262581 2.497376 ESP Fit Center 2284 is at 0.720181 -1.673005 2.497376 ESP Fit Center 2285 is at 0.830154 -2.083429 2.497376 ESP Fit Center 2286 is at 1.130606 -2.383881 2.497376 ESP Fit Center 2287 is at 1.541030 -2.493854 2.497376 ESP Fit Center 2288 is at 1.951454 -2.383881 2.497376 ESP Fit Center 2289 is at 2.251905 -2.083429 2.497376 ESP Fit Center 2290 is at 2.141030 -0.633775 2.320575 ESP Fit Center 2291 is at 0.341030 -1.673005 2.320575 ESP Fit Center 2292 is at 0.413399 -2.083429 2.320575 ESP Fit Center 2293 is at 0.621776 -2.444350 2.320575 ESP Fit Center 2294 is at 0.941030 -2.712236 2.320575 ESP Fit Center 2295 is at 1.332652 -2.854775 2.320575 ESP Fit Center 2296 is at 1.749408 -2.854775 2.320575 ESP Fit Center 2297 is at 2.141030 -2.712236 2.320575 ESP Fit Center 2298 is at 0.126057 -2.287615 2.080620 ESP Fit Center 2299 is at 0.344347 -2.646578 2.080620 ESP Fit Center 2300 is at 0.651391 -2.933337 2.080620 ESP Fit Center 2301 is at 1.024414 -3.126622 2.080620 ESP Fit Center 2302 is at 1.435753 -3.212099 2.080620 ESP Fit Center 2303 is at 1.854899 -3.183429 2.080620 ESP Fit Center 2304 is at 2.250768 -3.042737 2.080620 ESP Fit Center 2305 is at 0.004980 -2.683281 1.784804 ESP Fit Center 2306 is at 0.279370 -3.010287 1.784804 ESP Fit Center 2307 is at 0.621776 -3.265199 1.784804 ESP Fit Center 2308 is at 1.013740 -3.434275 1.784804 ESP Fit Center 2309 is at 1.434130 -3.508401 1.784804 ESP Fit Center 2310 is at 1.860283 -3.483581 1.784804 ESP Fit Center 2311 is at -0.036019 -3.026858 1.442114 ESP Fit Center 2312 is at 0.268791 -3.316602 1.442114 ESP Fit Center 2313 is at 0.625688 -3.539057 1.442114 ESP Fit Center 2314 is at 1.020058 -3.685116 1.442114 ESP Fit Center 2315 is at 1.435757 -3.748799 1.442114 ESP Fit Center 2316 is at 1.855766 -3.727498 1.442114 ESP Fit Center 2317 is at 0.064147 -3.377419 1.062962 ESP Fit Center 2318 is at 0.413399 -3.626120 1.062962 ESP Fit Center 2319 is at 0.803406 -3.804230 1.062962 ESP Fit Center 2320 is at 1.220072 -3.905312 1.062962 ESP Fit Center 2321 is at 1.648339 -3.925713 1.062962 ESP Fit Center 2322 is at -0.092324 -3.381359 0.658869 ESP Fit Center 2323 is at 0.238963 -3.645551 0.658869 ESP Fit Center 2324 is at 0.612100 -3.846345 0.658869 ESP Fit Center 2325 is at 1.015093 -3.977285 0.658869 ESP Fit Center 2326 is at 1.434990 -4.034164 0.658869 ESP Fit Center 2327 is at 1.858295 -4.015153 0.658869 ESP Fit Center 2328 is at -0.001661 -3.511512 0.242114 ESP Fit Center 2329 is at 0.341030 -3.751466 0.242114 ESP Fit Center 2330 is at 0.720181 -3.928268 0.242114 ESP Fit Center 2331 is at 1.124274 -4.036544 0.242114 ESP Fit Center 2332 is at 1.541030 -4.073005 0.242114 ESP Fit Center 2333 is at -0.092324 -3.381359 -0.174642 ESP Fit Center 2334 is at 0.238963 -3.645551 -0.174642 ESP Fit Center 2335 is at 0.612100 -3.846345 -0.174642 ESP Fit Center 2336 is at 1.015093 -3.977285 -0.174642 ESP Fit Center 2337 is at 1.434990 -4.034164 -0.174642 ESP Fit Center 2338 is at 1.858295 -4.015153 -0.174642 ESP Fit Center 2339 is at 0.064147 -3.377419 -0.578735 ESP Fit Center 2340 is at 0.413399 -3.626120 -0.578735 ESP Fit Center 2341 is at 0.803406 -3.804230 -0.578735 ESP Fit Center 2342 is at 1.220072 -3.905312 -0.578735 ESP Fit Center 2343 is at 1.648339 -3.925713 -0.578735 ESP Fit Center 2344 is at -0.036019 -3.026858 -0.957886 ESP Fit Center 2345 is at 0.268791 -3.316602 -0.957886 ESP Fit Center 2346 is at 0.625688 -3.539057 -0.957886 ESP Fit Center 2347 is at 1.020058 -3.685116 -0.957886 ESP Fit Center 2348 is at 1.435757 -3.748799 -0.957886 ESP Fit Center 2349 is at 1.855766 -3.727498 -0.957886 ESP Fit Center 2350 is at 0.004980 -2.683281 -1.300577 ESP Fit Center 2351 is at 0.279370 -3.010287 -1.300577 ESP Fit Center 2352 is at 0.621776 -3.265199 -1.300577 ESP Fit Center 2353 is at 1.013740 -3.434275 -1.300577 ESP Fit Center 2354 is at 1.434130 -3.508401 -1.300577 ESP Fit Center 2355 is at 1.860283 -3.483581 -1.300577 ESP Fit Center 2356 is at 0.126057 -2.287615 -1.596393 ESP Fit Center 2357 is at 0.344347 -2.646578 -1.596393 ESP Fit Center 2358 is at 0.651391 -2.933337 -1.596393 ESP Fit Center 2359 is at 1.024414 -3.126622 -1.596393 ESP Fit Center 2360 is at 1.435753 -3.212099 -1.596393 ESP Fit Center 2361 is at 1.854899 -3.183429 -1.596393 ESP Fit Center 2362 is at 0.413399 -2.083429 -1.836347 ESP Fit Center 2363 is at 0.621776 -2.444350 -1.836347 ESP Fit Center 2364 is at 0.941030 -2.712236 -1.836347 ESP Fit Center 2365 is at 1.332652 -2.854775 -1.836347 ESP Fit Center 2366 is at 1.749408 -2.854775 -1.836347 ESP Fit Center 2367 is at 2.141030 -2.712236 -1.836347 ESP Fit Center 2368 is at 1.951454 -0.962130 -2.013149 ESP Fit Center 2369 is at 0.720181 -1.673005 -2.013149 ESP Fit Center 2370 is at 0.830154 -2.083429 -2.013149 ESP Fit Center 2371 is at 1.130606 -2.383881 -2.013149 ESP Fit Center 2372 is at 1.541030 -2.493854 -2.013149 ESP Fit Center 2373 is at 1.951454 -2.383881 -2.013149 ESP Fit Center 2374 is at 1.957785 -1.673005 -2.121425 ESP Fit Center 2375 is at 1.749408 -1.312084 -2.121425 ESP Fit Center 2376 is at 1.332652 -1.312084 -2.121425 ESP Fit Center 2377 is at 1.124274 -1.673005 -2.121425 ESP Fit Center 2378 is at 1.332652 -2.033926 -2.121425 ESP Fit Center 2379 is at 1.749408 -2.033926 -2.121425 ESP Fit Center 2380 is at 1.541030 -1.673005 -2.157886 ESP Fit Center 2381 is at 1.409722 0.709632 2.385871 ESP Fit Center 2382 is at 1.826478 0.709632 2.349410 ESP Fit Center 2383 is at 1.618100 1.070553 2.349410 ESP Fit Center 2384 is at 1.201345 1.070553 2.349410 ESP Fit Center 2385 is at 0.992967 0.709632 2.349410 ESP Fit Center 2386 is at 1.201345 0.348711 2.349410 ESP Fit Center 2387 is at 1.618100 0.348711 2.349410 ESP Fit Center 2388 is at 1.820147 1.420508 2.241134 ESP Fit Center 2389 is at 1.409722 1.530480 2.241134 ESP Fit Center 2390 is at 0.999298 1.420508 2.241134 ESP Fit Center 2391 is at 0.698847 1.120056 2.241134 ESP Fit Center 2392 is at 0.588874 0.709632 2.241134 ESP Fit Center 2393 is at 2.009722 1.748862 2.064332 ESP Fit Center 2394 is at 1.618100 1.891401 2.064332 ESP Fit Center 2395 is at 1.201345 1.891401 2.064332 ESP Fit Center 2396 is at 0.209722 0.709632 2.064332 ESP Fit Center 2397 is at 1.723592 2.220055 1.824378 ESP Fit Center 2398 is at 0.209722 0.709632 -2.092590 ESP Fit Center 2399 is at 0.282091 0.299208 -2.092590 ESP Fit Center 2400 is at 2.009722 -0.329598 -2.092590 ESP Fit Center 2401 is at 1.820147 1.420508 -2.269391 ESP Fit Center 2402 is at 1.409722 1.530480 -2.269391 ESP Fit Center 2403 is at 0.698847 1.120056 -2.269391 ESP Fit Center 2404 is at 0.588874 0.709632 -2.269391 ESP Fit Center 2405 is at 0.698847 0.299208 -2.269391 ESP Fit Center 2406 is at 0.999298 -0.001244 -2.269391 ESP Fit Center 2407 is at 1.409722 -0.111216 -2.269391 ESP Fit Center 2408 is at 1.820147 -0.001244 -2.269391 ESP Fit Center 2409 is at 1.826478 0.709632 -2.377667 ESP Fit Center 2410 is at 1.618100 1.070553 -2.377667 ESP Fit Center 2411 is at 1.201345 1.070553 -2.377667 ESP Fit Center 2412 is at 0.992967 0.709632 -2.377667 ESP Fit Center 2413 is at 1.201345 0.348711 -2.377667 ESP Fit Center 2414 is at 1.618100 0.348711 -2.377667 ESP Fit Center 2415 is at 1.409722 0.709632 -2.414129 ESP Fit Center 2416 is at 2.737027 0.780496 2.374412 ESP Fit Center 2417 is at 3.153782 0.780496 2.337951 ESP Fit Center 2418 is at 2.945404 1.141417 2.337951 ESP Fit Center 2419 is at 2.528649 1.141417 2.337951 ESP Fit Center 2420 is at 2.320271 0.780496 2.337951 ESP Fit Center 2421 is at 2.528649 0.419575 2.337951 ESP Fit Center 2422 is at 2.945404 0.419575 2.337951 ESP Fit Center 2423 is at 3.447902 1.190920 2.229675 ESP Fit Center 2424 is at 3.147451 1.491371 2.229675 ESP Fit Center 2425 is at 2.737027 1.601344 2.229675 ESP Fit Center 2426 is at 2.326602 1.491371 2.229675 ESP Fit Center 2427 is at 2.326602 0.069620 2.229675 ESP Fit Center 2428 is at 3.337027 1.819726 2.052873 ESP Fit Center 2429 is at 2.945404 1.962265 2.052873 ESP Fit Center 2430 is at 2.528649 1.962265 2.052873 ESP Fit Center 2431 is at 2.137027 1.819726 2.052873 ESP Fit Center 2432 is at 3.446764 2.150228 1.812919 ESP Fit Center 2433 is at 3.050896 2.290919 1.812919 ESP Fit Center 2434 is at 2.631750 2.319590 1.812919 ESP Fit Center 2435 is at 2.220411 2.234113 1.812919 ESP Fit Center 2436 is at 2.630127 2.615892 1.517103 ESP Fit Center 2437 is at 2.209737 2.541766 1.517103 ESP Fit Center 2438 is at 2.216055 2.792606 1.174412 ESP Fit Center 2439 is at 2.209737 2.541766 -1.568278 ESP Fit Center 2440 is at 2.631750 2.319590 -1.864094 ESP Fit Center 2441 is at 2.220411 2.234113 -1.864094 ESP Fit Center 2442 is at 3.337027 1.819726 -2.104048 ESP Fit Center 2443 is at 2.945404 1.962265 -2.104048 ESP Fit Center 2444 is at 2.528649 1.962265 -2.104048 ESP Fit Center 2445 is at 2.137027 1.819726 -2.104048 ESP Fit Center 2446 is at 2.137027 -0.258735 -2.104048 ESP Fit Center 2447 is at 2.528649 -0.401273 -2.104048 ESP Fit Center 2448 is at 3.147451 1.491371 -2.280850 ESP Fit Center 2449 is at 2.737027 1.601344 -2.280850 ESP Fit Center 2450 is at 2.326602 1.491371 -2.280850 ESP Fit Center 2451 is at 2.326602 0.069620 -2.280850 ESP Fit Center 2452 is at 2.737027 -0.040352 -2.280850 ESP Fit Center 2453 is at 3.147451 0.069620 -2.280850 ESP Fit Center 2454 is at 3.153782 0.780496 -2.389126 ESP Fit Center 2455 is at 2.945404 1.141417 -2.389126 ESP Fit Center 2456 is at 2.528649 1.141417 -2.389126 ESP Fit Center 2457 is at 2.320271 0.780496 -2.389126 ESP Fit Center 2458 is at 2.528649 0.419575 -2.389126 ESP Fit Center 2459 is at 2.945404 0.419575 -2.389126 ESP Fit Center 2460 is at 2.737027 0.780496 -2.425588 ESP Fit Center 2461 is at 3.494781 -0.351041 2.500452 ESP Fit Center 2462 is at 3.911536 -0.351041 2.463991 ESP Fit Center 2463 is at 3.703159 0.009880 2.463991 ESP Fit Center 2464 is at 3.286403 0.009880 2.463991 ESP Fit Center 2465 is at 3.078025 -0.351041 2.463991 ESP Fit Center 2466 is at 3.286403 -0.711962 2.463991 ESP Fit Center 2467 is at 3.703159 -0.711962 2.463991 ESP Fit Center 2468 is at 3.494781 0.469808 2.355714 ESP Fit Center 2469 is at 3.084357 0.359835 2.355714 ESP Fit Center 2470 is at 2.783905 0.059384 2.355714 ESP Fit Center 2471 is at 2.673932 -0.351041 2.355714 ESP Fit Center 2472 is at 3.905205 -1.061916 2.355714 ESP Fit Center 2473 is at 4.205656 -0.761465 2.355714 ESP Fit Center 2474 is at 2.294781 -0.351041 2.178913 ESP Fit Center 2475 is at 2.673932 -0.351041 -2.154810 ESP Fit Center 2476 is at 2.783905 -0.761465 -2.154810 ESP Fit Center 2477 is at 3.084357 -1.061916 -2.154810 ESP Fit Center 2478 is at 3.078025 -0.351041 -2.263087 ESP Fit Center 2479 is at 2.907486 -1.616052 2.590235 ESP Fit Center 2480 is at 3.324241 -1.616052 2.553774 ESP Fit Center 2481 is at 3.115864 -1.255131 2.553774 ESP Fit Center 2482 is at 2.699108 -1.255131 2.553774 ESP Fit Center 2483 is at 2.490730 -1.616052 2.553774 ESP Fit Center 2484 is at 2.699108 -1.976973 2.553774 ESP Fit Center 2485 is at 3.115864 -1.976973 2.553774 ESP Fit Center 2486 is at 3.728334 -1.616052 2.445497 ESP Fit Center 2487 is at 3.618361 -1.205628 2.445497 ESP Fit Center 2488 is at 3.317910 -0.905177 2.445497 ESP Fit Center 2489 is at 2.907486 -0.795204 2.445497 ESP Fit Center 2490 is at 2.497062 -0.905177 2.445497 ESP Fit Center 2491 is at 2.497062 -2.326928 2.445497 ESP Fit Center 2492 is at 2.907486 -2.436901 2.445497 ESP Fit Center 2493 is at 3.317910 -2.326928 2.445497 ESP Fit Center 2494 is at 3.618361 -2.026477 2.445497 ESP Fit Center 2495 is at 4.107486 -1.616052 2.268696 ESP Fit Center 2496 is at 2.307486 -0.576822 2.268696 ESP Fit Center 2497 is at 2.699108 -2.797822 2.268696 ESP Fit Center 2498 is at 2.390870 -3.069669 -1.648272 ESP Fit Center 2499 is at 2.307486 -2.655283 -1.888226 ESP Fit Center 2500 is at 2.699108 -2.797822 -1.888226 ESP Fit Center 2501 is at 2.497062 -0.905177 -2.065027 ESP Fit Center 2502 is at 2.196610 -1.205628 -2.065027 ESP Fit Center 2503 is at 2.196610 -2.026477 -2.065027 ESP Fit Center 2504 is at 2.497062 -2.326928 -2.065027 ESP Fit Center 2505 is at 2.907486 -2.436901 -2.065027 ESP Fit Center 2506 is at 3.317910 -2.326928 -2.065027 ESP Fit Center 2507 is at 3.115864 -1.255131 -2.173304 ESP Fit Center 2508 is at 2.699108 -1.255131 -2.173304 ESP Fit Center 2509 is at 2.490730 -1.616052 -2.173304 ESP Fit Center 2510 is at 2.699108 -1.976973 -2.173304 ESP Fit Center 2511 is at 3.115864 -1.976973 -2.173304 ESP Fit Center 2512 is at 2.907486 -1.616052 -2.209765 ESP Fit Center 2513 is at 5.335602 -1.150101 2.398563 ESP Fit Center 2514 is at 5.762843 -1.150101 2.350425 ESP Fit Center 2515 is at 4.908362 -1.150101 2.350425 ESP Fit Center 2516 is at 5.121982 -1.520102 2.350425 ESP Fit Center 2517 is at 5.549223 -1.520102 2.350425 ESP Fit Center 2518 is at 6.168659 -1.150101 2.208423 ESP Fit Center 2519 is at 4.502546 -1.150101 2.208423 ESP Fit Center 2520 is at 4.614154 -1.566630 2.208423 ESP Fit Center 2521 is at 4.919074 -1.871550 2.208423 ESP Fit Center 2522 is at 5.335602 -1.983158 2.208423 ESP Fit Center 2523 is at 5.752131 -1.871550 2.208423 ESP Fit Center 2524 is at 6.057051 -1.566630 2.208423 ESP Fit Center 2525 is at 6.532703 -1.150101 1.979680 ESP Fit Center 2526 is at 5.127728 -2.329015 1.979680 ESP Fit Center 2527 is at 5.543477 -2.329015 1.979680 ESP Fit Center 2528 is at 5.934153 -2.186821 1.979680 ESP Fit Center 2529 is at 6.252635 -1.919583 1.979680 ESP Fit Center 2530 is at 6.460509 -1.559534 1.979680 ESP Fit Center 2531 is at 6.836719 -1.150101 1.675663 ESP Fit Center 2532 is at 6.775913 -0.727188 1.675663 ESP Fit Center 2533 is at 5.549234 -2.635939 1.675663 ESP Fit Center 2534 is at 5.959189 -2.515565 1.675663 ESP Fit Center 2535 is at 6.318625 -2.284570 1.675663 ESP Fit Center 2536 is at 6.598422 -1.961666 1.675663 ESP Fit Center 2537 is at 6.775913 -1.573015 1.675663 ESP Fit Center 2538 is at 7.065463 -1.150101 1.311620 ESP Fit Center 2539 is at 7.015196 -0.736119 1.311620 ESP Fit Center 2540 is at 5.544114 -2.867349 1.311620 ESP Fit Center 2541 is at 5.949019 -2.767549 1.311620 ESP Fit Center 2542 is at 6.318275 -2.573749 1.311620 ESP Fit Center 2543 is at 6.630421 -2.297211 1.311620 ESP Fit Center 2544 is at 6.867318 -1.954008 1.311620 ESP Fit Center 2545 is at 7.015196 -1.564084 1.311620 ESP Fit Center 2546 is at 7.207464 -1.150101 0.905803 ESP Fit Center 2547 is at 7.160533 -0.733573 0.905803 ESP Fit Center 2548 is at 5.752131 -2.975032 0.905803 ESP Fit Center 2549 is at 6.147773 -2.836590 0.905803 ESP Fit Center 2550 is at 6.502689 -2.613582 0.905803 ESP Fit Center 2551 is at 6.799083 -2.317188 0.905803 ESP Fit Center 2552 is at 7.022091 -1.962272 0.905803 ESP Fit Center 2553 is at 7.160533 -1.566630 0.905803 ESP Fit Center 2554 is at 7.255602 -1.150101 0.478563 ESP Fit Center 2555 is at 5.849257 -3.000117 0.478563 ESP Fit Center 2556 is at 6.234947 -2.846445 0.478563 ESP Fit Center 2557 is at 6.578584 -2.613453 0.478563 ESP Fit Center 2558 is at 6.864101 -2.312036 0.478563 ESP Fit Center 2559 is at 7.078147 -1.956289 0.478563 ESP Fit Center 2560 is at 7.210714 -1.562845 0.478563 ESP Fit Center 2561 is at 7.207464 -1.150101 0.051323 ESP Fit Center 2562 is at 6.147773 -2.836590 0.051323 ESP Fit Center 2563 is at 6.502689 -2.613582 0.051323 ESP Fit Center 2564 is at 6.799083 -2.317188 0.051323 ESP Fit Center 2565 is at 7.022091 -1.962272 0.051323 ESP Fit Center 2566 is at 7.160533 -1.566630 0.051323 ESP Fit Center 2567 is at 5.949019 -2.767549 -0.354494 ESP Fit Center 2568 is at 6.318275 -2.573749 -0.354494 ESP Fit Center 2569 is at 6.630421 -2.297211 -0.354494 ESP Fit Center 2570 is at 6.867318 -1.954008 -0.354494 ESP Fit Center 2571 is at 5.959189 -2.515565 -0.718537 ESP Fit Center 2572 is at 6.318625 -2.284570 -0.718537 ESP Fit Center 2573 is at 7.717691 -0.118911 0.059447 ESP Fit Center 2574 is at 7.645497 0.290521 0.059447 ESP Fit Center 2575 is at 7.437623 -0.888393 0.059447 ESP Fit Center 2576 is at 7.645497 -0.528344 0.059447 ESP Fit Center 2577 is at 8.021707 -0.118911 -0.244569 ESP Fit Center 2578 is at 7.960902 0.304002 -0.244569 ESP Fit Center 2579 is at 7.783410 0.692653 -0.244569 ESP Fit Center 2580 is at 7.503613 1.015557 -0.244569 ESP Fit Center 2581 is at 7.144177 -1.484375 -0.244569 ESP Fit Center 2582 is at 7.503613 -1.253379 -0.244569 ESP Fit Center 2583 is at 7.783410 -0.930476 -0.244569 ESP Fit Center 2584 is at 7.960902 -0.541825 -0.244569 ESP Fit Center 2585 is at 8.250451 -0.118911 -0.608613 ESP Fit Center 2586 is at 8.200185 0.295071 -0.608613 ESP Fit Center 2587 is at 8.052306 0.684995 -0.608613 ESP Fit Center 2588 is at 7.815410 1.028198 -0.608613 ESP Fit Center 2589 is at 7.503264 1.304736 -0.608613 ESP Fit Center 2590 is at 7.134008 1.498536 -0.608613 ESP Fit Center 2591 is at 7.134008 -1.736359 -0.608613 ESP Fit Center 2592 is at 7.503264 -1.542558 -0.608613 ESP Fit Center 2593 is at 7.815410 -1.266021 -0.608613 ESP Fit Center 2594 is at 8.052306 -0.922817 -0.608613 ESP Fit Center 2595 is at 8.200185 -0.532894 -0.608613 ESP Fit Center 2596 is at 8.392453 -0.118911 -1.014430 ESP Fit Center 2597 is at 8.345521 0.297617 -1.014430 ESP Fit Center 2598 is at 8.207080 0.693259 -1.014430 ESP Fit Center 2599 is at 7.984071 1.048175 -1.014430 ESP Fit Center 2600 is at 7.687678 1.344569 -1.014430 ESP Fit Center 2601 is at 7.332761 1.567578 -1.014430 ESP Fit Center 2602 is at 6.937119 1.706019 -1.014430 ESP Fit Center 2603 is at 7.332761 -1.805400 -1.014430 ESP Fit Center 2604 is at 7.687678 -1.582392 -1.014430 ESP Fit Center 2605 is at 7.984071 -1.285998 -1.014430 ESP Fit Center 2606 is at 8.207080 -0.931082 -1.014430 ESP Fit Center 2607 is at 8.345521 -0.535440 -1.014430 ESP Fit Center 2608 is at 8.440591 -0.118911 -1.441670 ESP Fit Center 2609 is at 8.395702 0.293832 -1.441670 ESP Fit Center 2610 is at 8.263136 0.687276 -1.441670 ESP Fit Center 2611 is at 8.049090 1.043023 -1.441670 ESP Fit Center 2612 is at 7.763573 1.344440 -1.441670 ESP Fit Center 2613 is at 7.419935 1.577432 -1.441670 ESP Fit Center 2614 is at 7.034245 1.731105 -1.441670 ESP Fit Center 2615 is at 7.034245 -1.968927 -1.441670 ESP Fit Center 2616 is at 7.419935 -1.815254 -1.441670 ESP Fit Center 2617 is at 7.763573 -1.582262 -1.441670 ESP Fit Center 2618 is at 8.049090 -1.280846 -1.441670 ESP Fit Center 2619 is at 8.263136 -0.925098 -1.441670 ESP Fit Center 2620 is at 8.395702 -0.531655 -1.441670 ESP Fit Center 2621 is at 8.392453 -0.118911 -1.868910 ESP Fit Center 2622 is at 8.345521 0.297617 -1.868910 ESP Fit Center 2623 is at 8.207080 0.693259 -1.868910 ESP Fit Center 2624 is at 7.984071 1.048175 -1.868910 ESP Fit Center 2625 is at 7.687678 1.344569 -1.868910 ESP Fit Center 2626 is at 7.332761 1.567578 -1.868910 ESP Fit Center 2627 is at 6.937119 1.706019 -1.868910 ESP Fit Center 2628 is at 7.332761 -1.805400 -1.868910 ESP Fit Center 2629 is at 7.687678 -1.582392 -1.868910 ESP Fit Center 2630 is at 7.984071 -1.285998 -1.868910 ESP Fit Center 2631 is at 8.207080 -0.931082 -1.868910 ESP Fit Center 2632 is at 8.345521 -0.535440 -1.868910 ESP Fit Center 2633 is at 8.250451 -0.118911 -2.274727 ESP Fit Center 2634 is at 8.200185 0.295071 -2.274727 ESP Fit Center 2635 is at 8.052306 0.684995 -2.274727 ESP Fit Center 2636 is at 7.815410 1.028198 -2.274727 ESP Fit Center 2637 is at 7.503264 1.304736 -2.274727 ESP Fit Center 2638 is at 7.134008 1.498536 -2.274727 ESP Fit Center 2639 is at 7.134008 -1.736359 -2.274727 ESP Fit Center 2640 is at 7.503264 -1.542558 -2.274727 ESP Fit Center 2641 is at 7.815410 -1.266021 -2.274727 ESP Fit Center 2642 is at 8.052306 -0.922817 -2.274727 ESP Fit Center 2643 is at 8.200185 -0.532894 -2.274727 ESP Fit Center 2644 is at 8.021707 -0.118911 -2.638770 ESP Fit Center 2645 is at 7.960902 0.304002 -2.638770 ESP Fit Center 2646 is at 7.783410 0.692653 -2.638770 ESP Fit Center 2647 is at 7.503613 1.015557 -2.638770 ESP Fit Center 2648 is at 7.144177 1.246552 -2.638770 ESP Fit Center 2649 is at 7.144177 -1.484375 -2.638770 ESP Fit Center 2650 is at 7.503613 -1.253379 -2.638770 ESP Fit Center 2651 is at 7.783410 -0.930476 -2.638770 ESP Fit Center 2652 is at 7.960902 -0.541825 -2.638770 ESP Fit Center 2653 is at 7.717691 -0.118911 -2.942786 ESP Fit Center 2654 is at 7.645497 0.290521 -2.942786 ESP Fit Center 2655 is at 7.437623 0.650570 -2.942786 ESP Fit Center 2656 is at 7.119141 0.917808 -2.942786 ESP Fit Center 2657 is at 7.119141 -1.155631 -2.942786 ESP Fit Center 2658 is at 7.437623 -0.888393 -2.942786 ESP Fit Center 2659 is at 7.645497 -0.528344 -2.942786 ESP Fit Center 2660 is at 7.353648 -0.118911 -3.171530 ESP Fit Center 2661 is at 7.242039 0.297617 -3.171530 ESP Fit Center 2662 is at 6.937119 0.602537 -3.171530 ESP Fit Center 2663 is at 6.937119 -0.840360 -3.171530 ESP Fit Center 2664 is at 7.242039 -0.535440 -3.171530 ESP Fit Center 2665 is at 6.947831 -0.118911 -3.313531 ESP Fit Center 2666 is at 5.722263 -2.652421 -1.138644 ESP Fit Center 2667 is at 6.091519 -2.458621 -1.138644 ESP Fit Center 2668 is at 5.108846 -2.906835 -1.544461 ESP Fit Center 2669 is at 5.525375 -2.859904 -1.544461 ESP Fit Center 2670 is at 5.921017 -2.721463 -1.544461 ESP Fit Center 2671 is at 6.275933 -2.498454 -1.544461 ESP Fit Center 2672 is at 4.398181 -2.818609 -1.971701 ESP Fit Center 2673 is at 4.798225 -2.929681 -1.971701 ESP Fit Center 2674 is at 5.212793 -2.952158 -1.971701 ESP Fit Center 2675 is at 5.622501 -2.884990 -1.971701 ESP Fit Center 2676 is at 6.008191 -2.731317 -1.971701 ESP Fit Center 2677 is at 6.351828 -2.498325 -1.971701 ESP Fit Center 2678 is at 6.637345 -2.196908 -1.971701 ESP Fit Center 2679 is at 3.283916 -0.618445 -2.398941 ESP Fit Center 2680 is at 3.236985 -1.034974 -2.398941 ESP Fit Center 2681 is at 3.283916 -1.451502 -2.398941 ESP Fit Center 2682 is at 3.422357 -1.847144 -2.398941 ESP Fit Center 2683 is at 3.645366 -2.202060 -2.398941 ESP Fit Center 2684 is at 3.941760 -2.498454 -2.398941 ESP Fit Center 2685 is at 4.296676 -2.721463 -2.398941 ESP Fit Center 2686 is at 4.692318 -2.859904 -2.398941 ESP Fit Center 2687 is at 5.108846 -2.906835 -2.398941 ESP Fit Center 2688 is at 5.525375 -2.859904 -2.398941 ESP Fit Center 2689 is at 5.921017 -2.721463 -2.398941 ESP Fit Center 2690 is at 6.275933 -2.498454 -2.398941 ESP Fit Center 2691 is at 6.572327 -2.202060 -2.398941 ESP Fit Center 2692 is at 3.429253 -0.620991 -2.804758 ESP Fit Center 2693 is at 3.378986 -1.034974 -2.804758 ESP Fit Center 2694 is at 3.429253 -1.448956 -2.804758 ESP Fit Center 2695 is at 3.577131 -1.838880 -2.804758 ESP Fit Center 2696 is at 3.814027 -2.182083 -2.804758 ESP Fit Center 2697 is at 4.126174 -2.458621 -2.804758 ESP Fit Center 2698 is at 4.495429 -2.652421 -2.804758 ESP Fit Center 2699 is at 4.900335 -2.752221 -2.804758 ESP Fit Center 2700 is at 5.317358 -2.752221 -2.804758 ESP Fit Center 2701 is at 5.722263 -2.652421 -2.804758 ESP Fit Center 2702 is at 6.091519 -2.458621 -2.804758 ESP Fit Center 2703 is at 6.403665 -2.182083 -2.804758 ESP Fit Center 2704 is at 6.640561 -1.838880 -2.804758 ESP Fit Center 2705 is at 3.668536 -0.612060 -3.168801 ESP Fit Center 2706 is at 3.607730 -1.034974 -3.168801 ESP Fit Center 2707 is at 3.668536 -1.457887 -3.168801 ESP Fit Center 2708 is at 3.846027 -1.846538 -3.168801 ESP Fit Center 2709 is at 4.125824 -2.169442 -3.168801 ESP Fit Center 2710 is at 4.485260 -2.400437 -3.168801 ESP Fit Center 2711 is at 4.895215 -2.520811 -3.168801 ESP Fit Center 2712 is at 5.322477 -2.520811 -3.168801 ESP Fit Center 2713 is at 5.732433 -2.400437 -3.168801 ESP Fit Center 2714 is at 6.091869 -2.169442 -3.168801 ESP Fit Center 2715 is at 6.371666 -1.846538 -3.168801 ESP Fit Center 2716 is at 6.549157 -1.457887 -3.168801 ESP Fit Center 2717 is at 4.191814 -0.265492 -3.472817 ESP Fit Center 2718 is at 3.983940 -0.625541 -3.472817 ESP Fit Center 2719 is at 3.911746 -1.034974 -3.472817 ESP Fit Center 2720 is at 3.983940 -1.444406 -3.472817 ESP Fit Center 2721 is at 4.191814 -1.804455 -3.472817 ESP Fit Center 2722 is at 4.510296 -2.071693 -3.472817 ESP Fit Center 2723 is at 4.900972 -2.213887 -3.472817 ESP Fit Center 2724 is at 5.316721 -2.213887 -3.472817 ESP Fit Center 2725 is at 5.707397 -2.071693 -3.472817 ESP Fit Center 2726 is at 6.025878 -1.804455 -3.472817 ESP Fit Center 2727 is at 6.233753 -1.444406 -3.472817 ESP Fit Center 2728 is at 5.941903 -1.034974 -3.701561 ESP Fit Center 2729 is at 4.692318 -0.313525 -3.701561 ESP Fit Center 2730 is at 4.387398 -0.618445 -3.701561 ESP Fit Center 2731 is at 4.275790 -1.034974 -3.701561 ESP Fit Center 2732 is at 4.387398 -1.451502 -3.701561 ESP Fit Center 2733 is at 4.692318 -1.756422 -3.701561 ESP Fit Center 2734 is at 5.108846 -1.868030 -3.701561 ESP Fit Center 2735 is at 5.525375 -1.756422 -3.701561 ESP Fit Center 2736 is at 5.830295 -1.451502 -3.701561 ESP Fit Center 2737 is at 5.536087 -1.034974 -3.843563 ESP Fit Center 2738 is at 5.322466 -0.664973 -3.843563 ESP Fit Center 2739 is at 4.895226 -0.664973 -3.843563 ESP Fit Center 2740 is at 4.681606 -1.034974 -3.843563 ESP Fit Center 2741 is at 4.895226 -1.404974 -3.843563 ESP Fit Center 2742 is at 5.322466 -1.404974 -3.843563 ESP Fit Center 2743 is at 5.108846 -1.034974 -3.891701 ESP Fit Center 2744 is at 6.031481 2.152781 -1.064586 ESP Fit Center 2745 is at 5.662225 2.346581 -1.064586 ESP Fit Center 2746 is at 5.257320 2.446382 -1.064586 ESP Fit Center 2747 is at 4.840297 2.446382 -1.064586 ESP Fit Center 2748 is at 6.215895 2.192614 -1.470402 ESP Fit Center 2749 is at 5.860979 2.415623 -1.470402 ESP Fit Center 2750 is at 5.465337 2.554064 -1.470402 ESP Fit Center 2751 is at 5.048808 2.600996 -1.470402 ESP Fit Center 2752 is at 4.632280 2.554064 -1.470402 ESP Fit Center 2753 is at 6.291790 2.192485 -1.897643 ESP Fit Center 2754 is at 5.948153 2.425477 -1.897643 ESP Fit Center 2755 is at 5.562463 2.579150 -1.897643 ESP Fit Center 2756 is at 5.152755 2.646318 -1.897643 ESP Fit Center 2757 is at 4.738187 2.623841 -1.897643 ESP Fit Center 2758 is at 4.338143 2.512769 -1.897643 ESP Fit Center 2759 is at 3.971329 2.318297 -1.897643 ESP Fit Center 2760 is at 6.512289 1.896221 -2.324883 ESP Fit Center 2761 is at 6.215895 2.192614 -2.324883 ESP Fit Center 2762 is at 5.860979 2.415623 -2.324883 ESP Fit Center 2763 is at 5.465337 2.554064 -2.324883 ESP Fit Center 2764 is at 5.048808 2.600996 -2.324883 ESP Fit Center 2765 is at 4.632280 2.554064 -2.324883 ESP Fit Center 2766 is at 4.236638 2.415623 -2.324883 ESP Fit Center 2767 is at 3.881722 2.192614 -2.324883 ESP Fit Center 2768 is at 3.585328 1.896221 -2.324883 ESP Fit Center 2769 is at 3.362319 1.541304 -2.324883 ESP Fit Center 2770 is at 6.580523 1.533040 -2.730699 ESP Fit Center 2771 is at 6.343627 1.876244 -2.730699 ESP Fit Center 2772 is at 6.031481 2.152781 -2.730699 ESP Fit Center 2773 is at 5.662225 2.346581 -2.730699 ESP Fit Center 2774 is at 5.257320 2.446382 -2.730699 ESP Fit Center 2775 is at 4.840297 2.446382 -2.730699 ESP Fit Center 2776 is at 4.435391 2.346581 -2.730699 ESP Fit Center 2777 is at 4.066136 2.152781 -2.730699 ESP Fit Center 2778 is at 3.753989 1.876244 -2.730699 ESP Fit Center 2779 is at 3.517093 1.533040 -2.730699 ESP Fit Center 2780 is at 3.369215 1.143117 -2.730699 ESP Fit Center 2781 is at 3.318948 0.729134 -2.730699 ESP Fit Center 2782 is at 3.369215 0.315151 -2.730699 ESP Fit Center 2783 is at 6.311628 1.540699 -3.094743 ESP Fit Center 2784 is at 6.031831 1.863602 -3.094743 ESP Fit Center 2785 is at 5.672395 2.094598 -3.094743 ESP Fit Center 2786 is at 5.262439 2.214971 -3.094743 ESP Fit Center 2787 is at 4.835177 2.214971 -3.094743 ESP Fit Center 2788 is at 4.425222 2.094598 -3.094743 ESP Fit Center 2789 is at 4.065786 1.863602 -3.094743 ESP Fit Center 2790 is at 3.785989 1.540699 -3.094743 ESP Fit Center 2791 is at 3.608498 1.152047 -3.094743 ESP Fit Center 2792 is at 3.547692 0.729134 -3.094743 ESP Fit Center 2793 is at 3.608498 0.306221 -3.094743 ESP Fit Center 2794 is at 6.173715 1.138567 -3.398759 ESP Fit Center 2795 is at 5.965840 1.498615 -3.398759 ESP Fit Center 2796 is at 5.647359 1.765853 -3.398759 ESP Fit Center 2797 is at 5.256683 1.908048 -3.398759 ESP Fit Center 2798 is at 4.840934 1.908048 -3.398759 ESP Fit Center 2799 is at 4.450258 1.765853 -3.398759 ESP Fit Center 2800 is at 4.131776 1.498615 -3.398759 ESP Fit Center 2801 is at 3.923902 1.138567 -3.398759 ESP Fit Center 2802 is at 3.851708 0.729134 -3.398759 ESP Fit Center 2803 is at 3.923902 0.319702 -3.398759 ESP Fit Center 2804 is at 5.881865 0.729134 -3.627503 ESP Fit Center 2805 is at 5.770257 1.145662 -3.627503 ESP Fit Center 2806 is at 5.465337 1.450582 -3.627503 ESP Fit Center 2807 is at 5.048808 1.562191 -3.627503 ESP Fit Center 2808 is at 4.632280 1.450582 -3.627503 ESP Fit Center 2809 is at 4.327360 1.145662 -3.627503 ESP Fit Center 2810 is at 4.215752 0.729134 -3.627503 ESP Fit Center 2811 is at 4.327360 0.312606 -3.627503 ESP Fit Center 2812 is at 5.476049 0.729134 -3.769504 ESP Fit Center 2813 is at 5.262428 1.099135 -3.769504 ESP Fit Center 2814 is at 4.835188 1.099135 -3.769504 ESP Fit Center 2815 is at 4.621568 0.729134 -3.769504 ESP Fit Center 2816 is at 4.835188 0.359133 -3.769504 ESP Fit Center 2817 is at 5.262428 0.359133 -3.769504 ESP Fit Center 2818 is at 5.048808 0.729134 -3.817643 ESP Fit Center 2819 is at 5.312724 0.755181 3.543045 ESP Fit Center 2820 is at 5.739964 0.755181 3.494907 ESP Fit Center 2821 is at 5.526344 1.125182 3.494907 ESP Fit Center 2822 is at 5.099104 1.125182 3.494907 ESP Fit Center 2823 is at 4.885484 0.755181 3.494907 ESP Fit Center 2824 is at 5.099104 0.385180 3.494907 ESP Fit Center 2825 is at 5.526344 0.385180 3.494907 ESP Fit Center 2826 is at 6.145781 0.755181 3.352906 ESP Fit Center 2827 is at 6.034172 1.171709 3.352906 ESP Fit Center 2828 is at 5.729253 1.476629 3.352906 ESP Fit Center 2829 is at 5.312724 1.588237 3.352906 ESP Fit Center 2830 is at 4.896196 1.476629 3.352906 ESP Fit Center 2831 is at 4.591276 1.171709 3.352906 ESP Fit Center 2832 is at 4.479667 0.755181 3.352906 ESP Fit Center 2833 is at 4.591276 0.338652 3.352906 ESP Fit Center 2834 is at 4.896196 0.033732 3.352906 ESP Fit Center 2835 is at 5.312724 -0.077876 3.352906 ESP Fit Center 2836 is at 5.729253 0.033732 3.352906 ESP Fit Center 2837 is at 6.034172 0.338652 3.352906 ESP Fit Center 2838 is at 6.509825 0.755181 3.124162 ESP Fit Center 2839 is at 6.437631 1.164613 3.124162 ESP Fit Center 2840 is at 6.229756 1.524662 3.124162 ESP Fit Center 2841 is at 5.911274 1.791900 3.124162 ESP Fit Center 2842 is at 5.520598 1.934094 3.124162 ESP Fit Center 2843 is at 5.104850 1.934094 3.124162 ESP Fit Center 2844 is at 4.714174 1.791900 3.124162 ESP Fit Center 2845 is at 4.395692 1.524662 3.124162 ESP Fit Center 2846 is at 4.187818 1.164613 3.124162 ESP Fit Center 2847 is at 4.115624 0.755181 3.124162 ESP Fit Center 2848 is at 4.187818 0.345748 3.124162 ESP Fit Center 2849 is at 4.395692 -0.014301 3.124162 ESP Fit Center 2850 is at 4.714174 -0.281539 3.124162 ESP Fit Center 2851 is at 5.104850 -0.423733 3.124162 ESP Fit Center 2852 is at 5.520598 -0.423733 3.124162 ESP Fit Center 2853 is at 5.911274 -0.281539 3.124162 ESP Fit Center 2854 is at 6.229756 -0.014301 3.124162 ESP Fit Center 2855 is at 6.437631 0.345748 3.124162 ESP Fit Center 2856 is at 6.813841 0.755181 2.820146 ESP Fit Center 2857 is at 6.753035 1.178094 2.820146 ESP Fit Center 2858 is at 6.575544 1.566745 2.820146 ESP Fit Center 2859 is at 6.295746 1.889649 2.820146 ESP Fit Center 2860 is at 5.936310 2.120644 2.820146 ESP Fit Center 2861 is at 5.526355 2.241018 2.820146 ESP Fit Center 2862 is at 5.099093 2.241018 2.820146 ESP Fit Center 2863 is at 4.689138 2.120644 2.820146 ESP Fit Center 2864 is at 4.329702 1.889649 2.820146 ESP Fit Center 2865 is at 4.049905 1.566745 2.820146 ESP Fit Center 2866 is at 3.872413 1.178094 2.820146 ESP Fit Center 2867 is at 3.811608 0.755181 2.820146 ESP Fit Center 2868 is at 3.872413 0.332267 2.820146 ESP Fit Center 2869 is at 4.049905 -0.056384 2.820146 ESP Fit Center 2870 is at 4.329702 -0.379287 2.820146 ESP Fit Center 2871 is at 4.689138 -0.610283 2.820146 ESP Fit Center 2872 is at 5.099093 -0.730657 2.820146 ESP Fit Center 2873 is at 5.526355 -0.730657 2.820146 ESP Fit Center 2874 is at 5.936310 -0.610283 2.820146 ESP Fit Center 2875 is at 6.295746 -0.379287 2.820146 ESP Fit Center 2876 is at 6.575544 -0.056384 2.820146 ESP Fit Center 2877 is at 6.753035 0.332267 2.820146 ESP Fit Center 2878 is at 7.042584 0.755181 2.456102 ESP Fit Center 2879 is at 6.992318 1.169163 2.456102 ESP Fit Center 2880 is at 6.844439 1.559087 2.456102 ESP Fit Center 2881 is at 6.607543 1.902290 2.456102 ESP Fit Center 2882 is at 6.295397 2.178828 2.456102 ESP Fit Center 2883 is at 5.926141 2.372628 2.456102 ESP Fit Center 2884 is at 5.521236 2.472428 2.456102 ESP Fit Center 2885 is at 5.104213 2.472428 2.456102 ESP Fit Center 2886 is at 4.699307 2.372628 2.456102 ESP Fit Center 2887 is at 4.330052 2.178828 2.456102 ESP Fit Center 2888 is at 4.017905 1.902290 2.456102 ESP Fit Center 2889 is at 3.781009 1.559087 2.456102 ESP Fit Center 2890 is at 3.633130 1.169163 2.456102 ESP Fit Center 2891 is at 3.582864 0.755181 2.456102 ESP Fit Center 2892 is at 3.633130 0.341198 2.456102 ESP Fit Center 2893 is at 4.017905 -0.391929 2.456102 ESP Fit Center 2894 is at 4.330052 -0.668466 2.456102 ESP Fit Center 2895 is at 4.699307 -0.862267 2.456102 ESP Fit Center 2896 is at 5.104213 -0.962067 2.456102 ESP Fit Center 2897 is at 5.521236 -0.962067 2.456102 ESP Fit Center 2898 is at 5.926141 -0.862267 2.456102 ESP Fit Center 2899 is at 6.295397 -0.668466 2.456102 ESP Fit Center 2900 is at 6.607543 -0.391929 2.456102 ESP Fit Center 2901 is at 6.844439 -0.048725 2.456102 ESP Fit Center 2902 is at 6.992318 0.341198 2.456102 ESP Fit Center 2903 is at 7.184586 0.755181 2.050286 ESP Fit Center 2904 is at 4.500554 2.441670 2.050286 ESP Fit Center 2905 is at 4.145638 2.218661 2.050286 ESP Fit Center 2906 is at 3.849244 1.922267 2.050286 ESP Fit Center 2907 is at 6.479811 -0.708300 2.050286 ESP Fit Center 2908 is at 6.776204 -0.411906 2.050286 ESP Fit Center 2909 is at 6.999213 -0.056990 2.050286 ESP Fit Center 2910 is at 7.137654 0.338652 2.050286 ESP Fit Center 2911 is at 0.834408 -0.601817 2.542745 ESP Fit Center 2912 is at 1.251164 -0.601817 2.506284 ESP Fit Center 2913 is at 1.042786 -0.240896 2.506284 ESP Fit Center 2914 is at 0.626030 -0.240896 2.506284 ESP Fit Center 2915 is at 0.417652 -0.601817 2.506284 ESP Fit Center 2916 is at 0.626030 -0.962738 2.506284 ESP Fit Center 2917 is at 1.042786 -0.962738 2.506284 ESP Fit Center 2918 is at 1.655256 -0.601817 2.398008 ESP Fit Center 2919 is at 1.545284 -0.191393 2.398008 ESP Fit Center 2920 is at 1.244832 0.109059 2.398008 ESP Fit Center 2921 is at 0.834408 0.219031 2.398008 ESP Fit Center 2922 is at 0.423984 0.109059 2.398008 ESP Fit Center 2923 is at 0.423984 -1.312692 2.398008 ESP Fit Center 2924 is at 1.962039 -0.191393 2.221206 ESP Fit Center 2925 is at 0.234408 0.437414 2.221206 ESP Fit Center 2926 is at 2.034408 -0.601817 -1.935715 ESP Fit Center 2927 is at 0.234408 -1.641047 -1.935715 ESP Fit Center 2928 is at 1.655256 -0.601817 -2.112517 ESP Fit Center 2929 is at 0.123533 -0.191393 -2.112517 ESP Fit Center 2930 is at 0.123533 -1.012241 -2.112517 ESP Fit Center 2931 is at 0.423984 -1.312692 -2.112517 ESP Fit Center 2932 is at 0.834408 -1.422665 -2.112517 ESP Fit Center 2933 is at 1.244832 -1.312692 -2.112517 ESP Fit Center 2934 is at 1.545284 -1.012241 -2.112517 ESP Fit Center 2935 is at 1.251164 -0.601817 -2.220793 ESP Fit Center 2936 is at 1.042786 -0.240896 -2.220793 ESP Fit Center 2937 is at 0.626030 -0.240896 -2.220793 ESP Fit Center 2938 is at 0.417652 -0.601817 -2.220793 ESP Fit Center 2939 is at 0.626030 -0.962738 -2.220793 ESP Fit Center 2940 is at 1.042786 -0.962738 -2.220793 ESP Fit Center 2941 is at 0.834408 -0.601817 -2.257255 ESP Fit Center 2942 is at 3.605715 -2.592162 2.462196 ESP Fit Center 2943 is at 4.017314 -2.592162 2.424056 ESP Fit Center 2944 is at 3.811515 -2.235707 2.424056 ESP Fit Center 2945 is at 3.194116 -2.592162 2.424056 ESP Fit Center 2946 is at 3.399916 -2.948617 2.424056 ESP Fit Center 2947 is at 3.811515 -2.948617 2.424056 ESP Fit Center 2948 is at 4.414897 -2.592162 2.310934 ESP Fit Center 2949 is at 4.306487 -2.187571 2.310934 ESP Fit Center 2950 is at 4.010306 -1.891390 2.310934 ESP Fit Center 2951 is at 2.904944 -2.996753 2.310934 ESP Fit Center 2952 is at 3.201125 -3.292934 2.310934 ESP Fit Center 2953 is at 3.605715 -3.401343 2.310934 ESP Fit Center 2954 is at 4.010306 -3.292934 2.310934 ESP Fit Center 2955 is at 4.306487 -2.996753 2.310934 ESP Fit Center 2956 is at 4.784923 -2.592162 2.126682 ESP Fit Center 2957 is at 4.705294 -2.166183 2.126682 ESP Fit Center 2958 is at 4.477160 -1.797735 2.126682 ESP Fit Center 2959 is at 2.603132 -3.212935 2.126682 ESP Fit Center 2960 is at 2.895084 -3.533190 2.126682 ESP Fit Center 2961 is at 3.283010 -3.726355 2.126682 ESP Fit Center 2962 is at 3.714519 -3.766340 2.126682 ESP Fit Center 2963 is at 4.131333 -3.647746 2.126682 ESP Fit Center 2964 is at 4.477160 -3.386589 2.126682 ESP Fit Center 2965 is at 4.705294 -3.018141 2.126682 ESP Fit Center 2966 is at 5.114793 -2.592162 1.877576 ESP Fit Center 2967 is at 2.336198 -3.408031 1.877576 ESP Fit Center 2968 is at 2.617479 -3.732647 1.877576 ESP Fit Center 2969 is at 2.978821 -3.964868 1.877576 ESP Fit Center 2970 is at 3.390951 -4.085880 1.877576 ESP Fit Center 2971 is at 3.820479 -4.085880 1.877576 ESP Fit Center 2972 is at 4.232609 -3.964868 1.877576 ESP Fit Center 2973 is at 4.593951 -3.732647 1.877576 ESP Fit Center 2974 is at 4.875233 -3.408031 1.877576 ESP Fit Center 2975 is at 5.053665 -3.017318 1.877576 ESP Fit Center 2976 is at 2.379018 -3.892385 1.572097 ESP Fit Center 2977 is at 2.711936 -4.140233 1.572097 ESP Fit Center 2978 is at 3.093038 -4.304624 1.572097 ESP Fit Center 2979 is at 3.501778 -4.376696 1.572097 ESP Fit Center 2980 is at 3.916122 -4.352564 1.572097 ESP Fit Center 2981 is at 4.313731 -4.233527 1.572097 ESP Fit Center 2982 is at 4.673171 -4.026004 1.572097 ESP Fit Center 2983 is at 4.975065 -3.741182 1.572097 ESP Fit Center 2984 is at 5.203136 -3.394417 1.572097 ESP Fit Center 2985 is at 5.345090 -3.004401 1.572097 ESP Fit Center 2986 is at 2.263997 -4.082291 1.220650 ESP Fit Center 2987 is at 2.603132 -4.328686 1.220650 ESP Fit Center 2988 is at 2.986085 -4.499188 1.220650 ESP Fit Center 2989 is at 3.396118 -4.586343 1.220650 ESP Fit Center 2990 is at 3.815312 -4.586343 1.220650 ESP Fit Center 2991 is at 4.225346 -4.499188 1.220650 ESP Fit Center 2992 is at 4.608298 -4.328686 1.220650 ESP Fit Center 2993 is at 4.947433 -4.082291 1.220650 ESP Fit Center 2994 is at 5.227928 -3.770769 1.220650 ESP Fit Center 2995 is at 5.437525 -3.407736 1.220650 ESP Fit Center 2996 is at 5.567063 -3.009059 1.220650 ESP Fit Center 2997 is at 2.082261 -4.115616 0.835201 ESP Fit Center 2998 is at 2.408745 -4.383554 0.835201 ESP Fit Center 2999 is at 2.781228 -4.582651 0.835201 ESP Fit Center 3000 is at 3.185395 -4.705254 0.835201 ESP Fit Center 3001 is at 3.605715 -4.746651 0.835201 ESP Fit Center 3002 is at 4.026035 -4.705254 0.835201 ESP Fit Center 3003 is at 4.430203 -4.582651 0.835201 ESP Fit Center 3004 is at 4.802685 -4.383554 0.835201 ESP Fit Center 3005 is at 5.129169 -4.115616 0.835201 ESP Fit Center 3006 is at 5.397108 -3.789132 0.835201 ESP Fit Center 3007 is at 5.596204 -3.416649 0.835201 ESP Fit Center 3008 is at 5.718807 -3.012482 0.835201 ESP Fit Center 3009 is at 2.145085 -4.277820 0.428877 ESP Fit Center 3010 is at 2.490493 -4.523784 0.428877 ESP Fit Center 3011 is at 2.876208 -4.699934 0.428877 ESP Fit Center 3012 is at 3.288290 -4.799904 0.428877 ESP Fit Center 3013 is at 3.711844 -4.820080 0.428877 ESP Fit Center 3014 is at 4.131562 -4.759734 0.428877 ESP Fit Center 3015 is at 4.532275 -4.621046 0.428877 ESP Fit Center 3016 is at 4.899500 -4.409028 0.428877 ESP Fit Center 3017 is at 5.219964 -4.131345 0.428877 ESP Fit Center 3018 is at 5.482085 -3.798031 0.428877 ESP Fit Center 3019 is at 5.676388 -3.421134 0.428877 ESP Fit Center 3020 is at 5.795853 -3.014276 0.428877 ESP Fit Center 3021 is at 2.145085 -4.277820 0.015515 ESP Fit Center 3022 is at 2.490493 -4.523784 0.015515 ESP Fit Center 3023 is at 2.876208 -4.699934 0.015515 ESP Fit Center 3024 is at 3.288290 -4.799904 0.015515 ESP Fit Center 3025 is at 3.711844 -4.820080 0.015515 ESP Fit Center 3026 is at 4.131562 -4.759734 0.015515 ESP Fit Center 3027 is at 4.532275 -4.621046 0.015515 ESP Fit Center 3028 is at 4.899500 -4.409028 0.015515 ESP Fit Center 3029 is at 5.219964 -4.131345 0.015515 ESP Fit Center 3030 is at 5.482085 -3.798031 0.015515 ESP Fit Center 3031 is at 5.676388 -3.421134 0.015515 ESP Fit Center 3032 is at 5.795853 -3.014276 0.015515 ESP Fit Center 3033 is at 2.082261 -4.115616 -0.390809 ESP Fit Center 3034 is at 2.408745 -4.383554 -0.390809 ESP Fit Center 3035 is at 2.781228 -4.582651 -0.390809 ESP Fit Center 3036 is at 3.185395 -4.705254 -0.390809 ESP Fit Center 3037 is at 3.605715 -4.746651 -0.390809 ESP Fit Center 3038 is at 4.026035 -4.705254 -0.390809 ESP Fit Center 3039 is at 4.430203 -4.582651 -0.390809 ESP Fit Center 3040 is at 4.802685 -4.383554 -0.390809 ESP Fit Center 3041 is at 5.129169 -4.115616 -0.390809 ESP Fit Center 3042 is at 5.397108 -3.789132 -0.390809 ESP Fit Center 3043 is at 5.596204 -3.416649 -0.390809 ESP Fit Center 3044 is at 5.718807 -3.012482 -0.390809 ESP Fit Center 3045 is at 5.610881 -2.592162 -0.776258 ESP Fit Center 3046 is at 2.263997 -4.082291 -0.776258 ESP Fit Center 3047 is at 2.603132 -4.328686 -0.776258 ESP Fit Center 3048 is at 2.986085 -4.499188 -0.776258 ESP Fit Center 3049 is at 3.396118 -4.586343 -0.776258 ESP Fit Center 3050 is at 3.815312 -4.586343 -0.776258 ESP Fit Center 3051 is at 4.225346 -4.499188 -0.776258 ESP Fit Center 3052 is at 4.608298 -4.328686 -0.776258 ESP Fit Center 3053 is at 4.947433 -4.082291 -0.776258 ESP Fit Center 3054 is at 5.227928 -3.770769 -0.776258 ESP Fit Center 3055 is at 5.437525 -3.407736 -0.776258 ESP Fit Center 3056 is at 5.567063 -3.009059 -0.776258 ESP Fit Center 3057 is at 2.112232 -3.574441 -1.127706 ESP Fit Center 3058 is at 2.379018 -3.892385 -1.127706 ESP Fit Center 3059 is at 2.711936 -4.140233 -1.127706 ESP Fit Center 3060 is at 3.093038 -4.304624 -1.127706 ESP Fit Center 3061 is at 3.501778 -4.376696 -1.127706 ESP Fit Center 3062 is at 3.916122 -4.352564 -1.127706 ESP Fit Center 3063 is at 4.313731 -4.233527 -1.127706 ESP Fit Center 3064 is at 4.673171 -4.026004 -1.127706 ESP Fit Center 3065 is at 4.975065 -3.741182 -1.127706 ESP Fit Center 3066 is at 5.203136 -3.394417 -1.127706 ESP Fit Center 3067 is at 5.345090 -3.004401 -1.127706 ESP Fit Center 3068 is at 2.336198 -3.408031 -1.433184 ESP Fit Center 3069 is at 2.617479 -3.732647 -1.433184 ESP Fit Center 3070 is at 2.978821 -3.964868 -1.433184 ESP Fit Center 3071 is at 3.390951 -4.085880 -1.433184 ESP Fit Center 3072 is at 3.820479 -4.085880 -1.433184 ESP Fit Center 3073 is at 4.232609 -3.964868 -1.433184 ESP Fit Center 3074 is at 4.593951 -3.732647 -1.433184 ESP Fit Center 3075 is at 4.875233 -3.408031 -1.433184 ESP Fit Center 3076 is at 5.053665 -3.017318 -1.433184 ESP Fit Center 3077 is at 2.603132 -3.212935 -1.682291 ESP Fit Center 3078 is at 2.895084 -3.533190 -1.682291 ESP Fit Center 3079 is at 3.283010 -3.726355 -1.682291 ESP Fit Center 3080 is at 3.714519 -3.766340 -1.682291 ESP Fit Center 3081 is at 4.131333 -3.647746 -1.682291 ESP Fit Center 3082 is at 4.477160 -3.386589 -1.682291 ESP Fit Center 3083 is at 4.705294 -3.018141 -1.682291 ESP Fit Center 3084 is at 2.904944 -2.996753 -1.866542 ESP Fit Center 3085 is at 3.201125 -3.292934 -1.866542 ESP Fit Center 3086 is at 3.605715 -3.401343 -1.866542 ESP Fit Center 3087 is at 4.010306 -3.292934 -1.866542 ESP Fit Center 3088 is at 4.306487 -2.996753 -1.866542 ESP Fit Center 3089 is at 3.399916 -2.948617 -1.979664 ESP Fit Center 3090 is at 3.811515 -2.948617 -1.979664 ESP Fit Center 3091 is at 3.605715 -2.592162 -2.017804 ESP Fit Center 3092 is at -0.506869 -0.674497 2.589246 ESP Fit Center 3093 is at -0.090113 -0.674497 2.552785 ESP Fit Center 3094 is at -0.298491 -0.313576 2.552785 ESP Fit Center 3095 is at -0.715246 -0.313576 2.552785 ESP Fit Center 3096 is at -0.923624 -0.674497 2.552785 ESP Fit Center 3097 is at -0.715246 -1.035418 2.552785 ESP Fit Center 3098 is at -0.298491 -1.035418 2.552785 ESP Fit Center 3099 is at 0.204007 -0.264073 2.444509 ESP Fit Center 3100 is at -0.096444 0.036378 2.444509 ESP Fit Center 3101 is at -0.506869 0.146351 2.444509 ESP Fit Center 3102 is at -1.217744 -0.264073 2.444509 ESP Fit Center 3103 is at -1.327717 -0.674497 2.444509 ESP Fit Center 3104 is at -1.217744 -1.084921 2.444509 ESP Fit Center 3105 is at -0.917293 -1.385373 2.444509 ESP Fit Center 3106 is at -0.506869 -1.495346 2.444509 ESP Fit Center 3107 is at -0.096444 -1.385373 2.444509 ESP Fit Center 3108 is at 0.204007 -1.084921 2.444509 ESP Fit Center 3109 is at 0.093131 0.364733 2.267707 ESP Fit Center 3110 is at -1.706869 -0.674497 2.267707 ESP Fit Center 3111 is at -1.634500 -1.084921 2.267707 ESP Fit Center 3112 is at -1.426122 -1.445842 2.267707 ESP Fit Center 3113 is at -1.106869 -1.713728 2.267707 ESP Fit Center 3114 is at -0.715246 -1.856266 2.267707 ESP Fit Center 3115 is at -0.298491 -1.856266 2.267707 ESP Fit Center 3116 is at 0.093131 -1.713728 2.267707 ESP Fit Center 3117 is at -0.192999 -2.184921 2.027753 ESP Fit Center 3118 is at -0.613768 -2.509893 -1.353444 ESP Fit Center 3119 is at -0.187615 -2.485073 -1.353444 ESP Fit Center 3120 is at -1.921842 -1.289107 -1.649260 ESP Fit Center 3121 is at -1.703551 -1.648070 -1.649260 ESP Fit Center 3122 is at -1.396508 -1.934829 -1.649260 ESP Fit Center 3123 is at -1.023484 -2.128114 -1.649260 ESP Fit Center 3124 is at -0.612146 -2.213591 -1.649260 ESP Fit Center 3125 is at -0.192999 -2.184921 -1.649260 ESP Fit Center 3126 is at -1.634500 -1.084921 -1.889215 ESP Fit Center 3127 is at -1.426122 -1.445842 -1.889215 ESP Fit Center 3128 is at -1.106869 -1.713728 -1.889215 ESP Fit Center 3129 is at -0.715246 -1.856266 -1.889215 ESP Fit Center 3130 is at -0.298491 -1.856266 -1.889215 ESP Fit Center 3131 is at 0.093131 -1.713728 -1.889215 ESP Fit Center 3132 is at -0.096444 0.036378 -2.066016 ESP Fit Center 3133 is at -1.327717 -0.674497 -2.066016 ESP Fit Center 3134 is at -1.217744 -1.084921 -2.066016 ESP Fit Center 3135 is at -0.917293 -1.385373 -2.066016 ESP Fit Center 3136 is at -0.506869 -1.495346 -2.066016 ESP Fit Center 3137 is at -0.096444 -1.385373 -2.066016 ESP Fit Center 3138 is at -0.090113 -0.674497 -2.174292 ESP Fit Center 3139 is at -0.298491 -0.313576 -2.174292 ESP Fit Center 3140 is at -0.715246 -0.313576 -2.174292 ESP Fit Center 3141 is at -0.923624 -0.674497 -2.174292 ESP Fit Center 3142 is at -0.715246 -1.035418 -2.174292 ESP Fit Center 3143 is at -0.298491 -1.035418 -2.174292 ESP Fit Center 3144 is at -0.506869 -0.674497 -2.210754 ESP Fit Center 3145 is at 3.679512 2.430489 1.615873 ESP Fit Center 3146 is at 3.262983 2.542097 1.615873 ESP Fit Center 3147 is at 3.861533 2.745760 1.387129 ESP Fit Center 3148 is at 3.470857 2.887954 1.387129 ESP Fit Center 3149 is at 3.055109 2.887954 1.387129 ESP Fit Center 3150 is at 2.664433 2.745760 1.387129 ESP Fit Center 3151 is at 4.246005 2.843509 1.083113 ESP Fit Center 3152 is at 3.886569 3.074504 1.083113 ESP Fit Center 3153 is at 3.476614 3.194878 1.083113 ESP Fit Center 3154 is at 3.049352 3.194878 1.083113 ESP Fit Center 3155 is at 2.639397 3.074504 1.083113 ESP Fit Center 3156 is at 4.245656 3.132688 0.719070 ESP Fit Center 3157 is at 3.876400 3.326488 0.719070 ESP Fit Center 3158 is at 3.471495 3.426288 0.719070 ESP Fit Center 3159 is at 3.054472 3.426288 0.719070 ESP Fit Center 3160 is at 2.649566 3.326488 0.719070 ESP Fit Center 3161 is at 2.280311 3.132688 0.719070 ESP Fit Center 3162 is at 4.430070 3.172521 0.313253 ESP Fit Center 3163 is at 4.075153 3.395530 0.313253 ESP Fit Center 3164 is at 3.679512 3.533971 0.313253 ESP Fit Center 3165 is at 3.262983 3.580902 0.313253 ESP Fit Center 3166 is at 2.846455 3.533971 0.313253 ESP Fit Center 3167 is at 2.450813 3.395530 0.313253 ESP Fit Center 3168 is at 4.505965 3.172392 -0.113987 ESP Fit Center 3169 is at 4.162327 3.405384 -0.113987 ESP Fit Center 3170 is at 3.776638 3.559057 -0.113987 ESP Fit Center 3171 is at 3.366930 3.626225 -0.113987 ESP Fit Center 3172 is at 2.952362 3.603747 -0.113987 ESP Fit Center 3173 is at 2.552318 3.492676 -0.113987 ESP Fit Center 3174 is at 4.726463 2.876127 -0.541227 ESP Fit Center 3175 is at 4.430070 3.172521 -0.541227 ESP Fit Center 3176 is at 4.075153 3.395530 -0.541227 ESP Fit Center 3177 is at 3.679512 3.533971 -0.541227 ESP Fit Center 3178 is at 3.262983 3.580902 -0.541227 ESP Fit Center 3179 is at 2.846455 3.533971 -0.541227 ESP Fit Center 3180 is at 2.450813 3.395530 -0.541227 ESP Fit Center 3181 is at 4.794698 2.512947 -0.947044 ESP Fit Center 3182 is at 4.557802 2.856150 -0.947044 ESP Fit Center 3183 is at 4.245656 3.132688 -0.947044 ESP Fit Center 3184 is at 3.876400 3.326488 -0.947044 ESP Fit Center 3185 is at 3.471495 3.426288 -0.947044 ESP Fit Center 3186 is at 3.054472 3.426288 -0.947044 ESP Fit Center 3187 is at 2.649566 3.326488 -0.947044 ESP Fit Center 3188 is at 2.280311 3.132688 -0.947044 ESP Fit Center 3189 is at 4.525803 2.520605 -1.311088 ESP Fit Center 3190 is at 4.246005 2.843509 -1.311088 ESP Fit Center 3191 is at 3.886569 3.074504 -1.311088 ESP Fit Center 3192 is at 3.476614 3.194878 -1.311088 ESP Fit Center 3193 is at 3.049352 3.194878 -1.311088 ESP Fit Center 3194 is at 2.639397 3.074504 -1.311088 ESP Fit Center 3195 is at 2.279961 2.843509 -1.311088 ESP Fit Center 3196 is at 4.180015 2.478522 -1.615104 ESP Fit Center 3197 is at 3.861533 2.745760 -1.615104 ESP Fit Center 3198 is at 3.470857 2.887954 -1.615104 ESP Fit Center 3199 is at 3.055109 2.887954 -1.615104 ESP Fit Center 3200 is at 2.664433 2.745760 -1.615104 ESP Fit Center 3201 is at 3.679512 2.430489 -1.843847 ESP Fit Center 3202 is at 3.262983 2.542097 -1.843847 ESP Fit Center 3203 is at 2.846455 2.430489 -1.843847 ESP Fit Center 3204 is at 3.476603 2.079041 -1.985849 ESP Fit Center 3205 is at 0.634276 1.831973 2.100337 ESP Fit Center 3206 is at 0.840076 2.188429 2.062197 ESP Fit Center 3207 is at 0.428477 2.188429 2.062197 ESP Fit Center 3208 is at 1.335048 2.236564 1.949075 ESP Fit Center 3209 is at 1.038867 2.532745 1.949075 ESP Fit Center 3210 is at 0.634276 2.641155 1.949075 ESP Fit Center 3211 is at 1.505722 2.626401 1.764824 ESP Fit Center 3212 is at 1.159895 2.887557 1.764824 ESP Fit Center 3213 is at 0.743080 3.006151 1.764824 ESP Fit Center 3214 is at 0.311571 2.966166 1.764824 ESP Fit Center 3215 is at 1.903794 2.647843 1.515717 ESP Fit Center 3216 is at 1.622512 2.972459 1.515717 ESP Fit Center 3217 is at 1.261170 3.204679 1.515717 ESP Fit Center 3218 is at 0.849040 3.325691 1.515717 ESP Fit Center 3219 is at 0.419512 3.325691 1.515717 ESP Fit Center 3220 is at 2.003626 2.980994 1.210239 ESP Fit Center 3221 is at 1.701732 3.265816 1.210239 ESP Fit Center 3222 is at 1.342292 3.473339 1.210239 ESP Fit Center 3223 is at 0.944683 3.592375 1.210239 ESP Fit Center 3224 is at 0.530339 3.616508 1.210239 ESP Fit Center 3225 is at 1.975994 3.322102 0.858791 ESP Fit Center 3226 is at 1.636859 3.568498 0.858791 ESP Fit Center 3227 is at 1.253907 3.738999 0.858791 ESP Fit Center 3228 is at 0.843873 3.826155 0.858791 ESP Fit Center 3229 is at 2.157730 3.355428 0.473342 ESP Fit Center 3230 is at 1.831246 3.623366 0.473342 ESP Fit Center 3231 is at 1.458764 3.822462 0.473342 ESP Fit Center 3232 is at 1.054596 3.945065 0.473342 ESP Fit Center 3233 is at 2.248525 3.371156 0.067018 ESP Fit Center 3234 is at 1.928061 3.648840 0.067018 ESP Fit Center 3235 is at 1.560836 3.860857 0.067018 ESP Fit Center 3236 is at 1.160123 3.999545 0.067018 ESP Fit Center 3237 is at 2.248525 3.371156 -0.346344 ESP Fit Center 3238 is at 1.928061 3.648840 -0.346344 ESP Fit Center 3239 is at 1.560836 3.860857 -0.346344 ESP Fit Center 3240 is at 1.160123 3.999545 -0.346344 ESP Fit Center 3241 is at 2.157730 3.355428 -0.752668 ESP Fit Center 3242 is at 1.831246 3.623366 -0.752668 ESP Fit Center 3243 is at 1.458764 3.822462 -0.752668 ESP Fit Center 3244 is at 1.054596 3.945065 -0.752668 ESP Fit Center 3245 is at 2.256489 3.010580 -1.138117 ESP Fit Center 3246 is at 1.975994 3.322102 -1.138117 ESP Fit Center 3247 is at 1.636859 3.568498 -1.138117 ESP Fit Center 3248 is at 1.253907 3.738999 -1.138117 ESP Fit Center 3249 is at 0.843873 3.826155 -1.138117 ESP Fit Center 3250 is at 2.231697 2.634228 -1.489564 ESP Fit Center 3251 is at 2.003626 2.980994 -1.489564 ESP Fit Center 3252 is at 1.701732 3.265816 -1.489564 ESP Fit Center 3253 is at 1.342292 3.473339 -1.489564 ESP Fit Center 3254 is at 0.944683 3.592375 -1.489564 ESP Fit Center 3255 is at 0.530339 3.616508 -1.489564 ESP Fit Center 3256 is at 1.903794 2.647843 -1.795043 ESP Fit Center 3257 is at 1.622512 2.972459 -1.795043 ESP Fit Center 3258 is at 1.261170 3.204679 -1.795043 ESP Fit Center 3259 is at 0.849040 3.325691 -1.795043 ESP Fit Center 3260 is at 0.419512 3.325691 -1.795043 ESP Fit Center 3261 is at 1.733855 2.257953 -2.044149 ESP Fit Center 3262 is at 1.505722 2.626401 -2.044149 ESP Fit Center 3263 is at 1.159895 2.887557 -2.044149 ESP Fit Center 3264 is at 0.743080 3.006151 -2.044149 ESP Fit Center 3265 is at 0.311571 2.966166 -2.044149 ESP Fit Center 3266 is at 1.443458 1.831973 -2.228401 ESP Fit Center 3267 is at 1.335048 2.236564 -2.228401 ESP Fit Center 3268 is at 1.038867 2.532745 -2.228401 ESP Fit Center 3269 is at 0.634276 2.641155 -2.228401 ESP Fit Center 3270 is at 0.229686 2.532745 -2.228401 ESP Fit Center 3271 is at 0.229686 1.131202 -2.228401 ESP Fit Center 3272 is at 1.045875 1.831973 -2.341523 ESP Fit Center 3273 is at 0.840076 2.188429 -2.341523 ESP Fit Center 3274 is at 0.428477 2.188429 -2.341523 ESP Fit Center 3275 is at 0.222677 1.831973 -2.341523 ESP Fit Center 3276 is at 0.428477 1.475518 -2.341523 ESP Fit Center 3277 is at 0.840076 1.475518 -2.341523 ESP Fit Center 3278 is at 0.634276 1.831973 -2.379663 ESP Fit Center 3279 is at -1.144779 -1.936582 2.183625 ESP Fit Center 3280 is at -1.764215 -1.566581 2.041624 ESP Fit Center 3281 is at -1.652607 -1.983109 2.041624 ESP Fit Center 3282 is at -1.347687 -2.288029 2.041624 ESP Fit Center 3283 is at -0.931159 -2.399638 2.041624 ESP Fit Center 3284 is at -0.514630 -2.288029 2.041624 ESP Fit Center 3285 is at -1.848191 -2.336062 1.812880 ESP Fit Center 3286 is at -1.529709 -2.603300 1.812880 ESP Fit Center 3287 is at -1.139033 -2.745495 1.812880 ESP Fit Center 3288 is at -0.723284 -2.745495 1.812880 ESP Fit Center 3289 is at -0.332608 -2.603300 1.812880 ESP Fit Center 3290 is at -1.914181 -2.701049 1.508864 ESP Fit Center 3291 is at -1.554745 -2.932045 1.508864 ESP Fit Center 3292 is at -1.144790 -3.052418 1.508864 ESP Fit Center 3293 is at -0.717527 -3.052418 1.508864 ESP Fit Center 3294 is at -0.307572 -2.932045 1.508864 ESP Fit Center 3295 is at -1.913831 -2.990228 1.144820 ESP Fit Center 3296 is at -1.544575 -3.184028 1.144820 ESP Fit Center 3297 is at -1.139670 -3.283829 1.144820 ESP Fit Center 3298 is at -0.722647 -3.283829 1.144820 ESP Fit Center 3299 is at -0.317742 -3.184028 1.144820 ESP Fit Center 3300 is at -2.098245 -3.030061 0.739004 ESP Fit Center 3301 is at -1.743329 -3.253070 0.739004 ESP Fit Center 3302 is at -1.347687 -3.391511 0.739004 ESP Fit Center 3303 is at -0.931159 -3.438443 0.739004 ESP Fit Center 3304 is at -0.514630 -3.391511 0.739004 ESP Fit Center 3305 is at -2.008638 -3.155744 0.311764 ESP Fit Center 3306 is at -1.641824 -3.350216 0.311764 ESP Fit Center 3307 is at -1.241780 -3.461288 0.311764 ESP Fit Center 3308 is at -0.827212 -3.483765 0.311764 ESP Fit Center 3309 is at -0.417504 -3.416597 0.311764 ESP Fit Center 3310 is at -2.098245 -3.030061 -0.115477 ESP Fit Center 3311 is at -1.743329 -3.253070 -0.115477 ESP Fit Center 3312 is at -1.347687 -3.391511 -0.115477 ESP Fit Center 3313 is at -0.931159 -3.438443 -0.115477 ESP Fit Center 3314 is at -0.514630 -3.391511 -0.115477 ESP Fit Center 3315 is at -1.913831 -2.990228 -0.521293 ESP Fit Center 3316 is at -1.544575 -3.184028 -0.521293 ESP Fit Center 3317 is at -1.139670 -3.283829 -0.521293 ESP Fit Center 3318 is at -0.722647 -3.283829 -0.521293 ESP Fit Center 3319 is at -0.317742 -3.184028 -0.521293 ESP Fit Center 3320 is at -1.914181 -2.701049 -0.885337 ESP Fit Center 3321 is at -1.554745 -2.932045 -0.885337 ESP Fit Center 3322 is at -1.144790 -3.052418 -0.885337 ESP Fit Center 3323 is at -0.717527 -3.052418 -0.885337 ESP Fit Center 3324 is at -0.307572 -2.932045 -0.885337 ESP Fit Center 3325 is at -1.848191 -2.336062 -1.189353 ESP Fit Center 3326 is at -1.529709 -2.603300 -1.189353 ESP Fit Center 3327 is at -1.139033 -2.745495 -1.189353 ESP Fit Center 3328 is at -0.723284 -2.745495 -1.189353 ESP Fit Center 3329 is at -1.347687 -2.288029 -1.418097 ESP Fit Center 3330 is at -1.305849 0.472614 2.526336 ESP Fit Center 3331 is at -0.889094 0.472614 2.489875 ESP Fit Center 3332 is at -1.097472 0.833535 2.489875 ESP Fit Center 3333 is at -1.514227 0.833535 2.489875 ESP Fit Center 3334 is at -1.722605 0.472614 2.489875 ESP Fit Center 3335 is at -1.514227 0.111693 2.489875 ESP Fit Center 3336 is at -1.097472 0.111693 2.489875 ESP Fit Center 3337 is at -0.485001 0.472614 2.381599 ESP Fit Center 3338 is at -0.594974 0.883038 2.381599 ESP Fit Center 3339 is at -0.895425 1.183489 2.381599 ESP Fit Center 3340 is at -1.305849 1.293462 2.381599 ESP Fit Center 3341 is at -1.716274 1.183489 2.381599 ESP Fit Center 3342 is at -1.716274 -0.238262 2.381599 ESP Fit Center 3343 is at -0.178218 0.883038 2.204797 ESP Fit Center 3344 is at -1.905849 1.511844 2.204797 ESP Fit Center 3345 is at -1.905849 -0.566617 -1.952125 ESP Fit Center 3346 is at -0.485001 0.472614 -2.128926 ESP Fit Center 3347 is at -2.016725 0.883038 -2.128926 ESP Fit Center 3348 is at -2.126698 0.472614 -2.128926 ESP Fit Center 3349 is at -2.016725 0.062190 -2.128926 ESP Fit Center 3350 is at -1.716274 -0.238262 -2.128926 ESP Fit Center 3351 is at -1.305849 -0.348235 -2.128926 ESP Fit Center 3352 is at -0.594974 0.062190 -2.128926 ESP Fit Center 3353 is at -0.889094 0.472614 -2.237202 ESP Fit Center 3354 is at -1.097472 0.833535 -2.237202 ESP Fit Center 3355 is at -1.514227 0.833535 -2.237202 ESP Fit Center 3356 is at -1.722605 0.472614 -2.237202 ESP Fit Center 3357 is at -1.514227 0.111693 -2.237202 ESP Fit Center 3358 is at -1.097472 0.111693 -2.237202 ESP Fit Center 3359 is at -1.305849 0.472614 -2.273664 ESP Fit Center 3360 is at -0.715343 1.710242 2.366068 ESP Fit Center 3361 is at -0.298588 1.710242 2.329606 ESP Fit Center 3362 is at -0.506965 2.071163 2.329606 ESP Fit Center 3363 is at -0.923721 2.071163 2.329606 ESP Fit Center 3364 is at -1.132099 1.710242 2.329606 ESP Fit Center 3365 is at -0.923721 1.349321 2.329606 ESP Fit Center 3366 is 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-2.289195 ESP Fit Center 3385 is at -0.715343 0.889394 -2.289195 ESP Fit Center 3386 is at -0.304919 0.999367 -2.289195 ESP Fit Center 3387 is at -0.004468 1.299818 -2.289195 ESP Fit Center 3388 is at -0.298588 1.710242 -2.397471 ESP Fit Center 3389 is at -0.506965 2.071163 -2.397471 ESP Fit Center 3390 is at -0.923721 2.071163 -2.397471 ESP Fit Center 3391 is at -1.132099 1.710242 -2.397471 ESP Fit Center 3392 is at -0.923721 1.349321 -2.397471 ESP Fit Center 3393 is at -0.506965 1.349321 -2.397471 ESP Fit Center 3394 is at -0.715343 1.710242 -2.433932 ESP Fit Center 3395 is at -1.479909 2.862436 2.303886 ESP Fit Center 3396 is at -1.063153 2.862436 2.267424 ESP Fit Center 3397 is at -1.271531 3.223357 2.267424 ESP Fit Center 3398 is at -1.688286 3.223357 2.267424 ESP Fit Center 3399 is at -1.896664 2.862436 2.267424 ESP Fit Center 3400 is at -1.688286 2.501515 2.267424 ESP Fit Center 3401 is at -1.271531 2.501515 2.267424 ESP Fit Center 3402 is at -0.659060 2.862436 2.159148 ESP Fit Center 3403 is at -0.769033 3.272860 2.159148 ESP Fit Center 3404 is at -1.069484 3.573311 2.159148 ESP Fit Center 3405 is at -1.479909 3.683284 2.159148 ESP Fit Center 3406 is at -1.890333 3.573311 2.159148 ESP Fit Center 3407 is at -1.890333 2.151560 2.159148 ESP Fit Center 3408 is at -0.352277 3.272860 1.982347 ESP Fit Center 3409 is at -0.560655 3.633781 1.982347 ESP Fit Center 3410 is at -0.879909 3.901666 1.982347 ESP Fit Center 3411 is at -1.271531 4.044205 1.982347 ESP Fit Center 3412 is at -1.688286 4.044205 1.982347 ESP Fit Center 3413 is at -2.079909 3.901666 1.982347 ESP Fit Center 3414 is at 0.005575 3.278649 1.742392 ESP Fit Center 3415 is at -0.161804 3.663993 1.742392 ESP Fit Center 3416 is at -0.426940 3.989889 1.742392 ESP Fit Center 3417 is at -0.770171 4.232168 1.742392 ESP Fit Center 3418 is at -1.166039 4.372859 1.742392 ESP Fit Center 3419 is at -1.585185 4.401530 1.742392 ESP Fit Center 3420 is at -1.996524 4.316053 1.742392 ESP Fit Center 3421 is at 0.163041 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-2.174575 ESP Fit Center 3440 is at -0.659060 2.862436 -2.351377 ESP Fit Center 3441 is at -0.769033 3.272860 -2.351377 ESP Fit Center 3442 is at -1.069484 3.573311 -2.351377 ESP Fit Center 3443 is at -1.479909 3.683284 -2.351377 ESP Fit Center 3444 is at -1.890333 3.573311 -2.351377 ESP Fit Center 3445 is at -2.190784 3.272860 -2.351377 ESP Fit Center 3446 is at -2.300757 2.862436 -2.351377 ESP Fit Center 3447 is at -2.190784 2.452012 -2.351377 ESP Fit Center 3448 is at -1.890333 2.151560 -2.351377 ESP Fit Center 3449 is at -1.479909 2.041588 -2.351377 ESP Fit Center 3450 is at -0.769033 2.452012 -2.351377 ESP Fit Center 3451 is at -1.063153 2.862436 -2.459653 ESP Fit Center 3452 is at -1.271531 3.223357 -2.459653 ESP Fit Center 3453 is at -1.688286 3.223357 -2.459653 ESP Fit Center 3454 is at -1.896664 2.862436 -2.459653 ESP Fit Center 3455 is at -1.688286 2.501515 -2.459653 ESP Fit Center 3456 is at -1.271531 2.501515 -2.459653 ESP Fit Center 3457 is at -1.479909 2.862436 -2.496114 ESP Fit Center 3458 is at -2.692251 0.375865 2.626146 ESP Fit Center 3459 is at -2.275496 0.375865 2.589685 ESP Fit Center 3460 is at -2.483873 0.736786 2.589685 ESP Fit Center 3461 is at -2.900629 0.736786 2.589685 ESP Fit Center 3462 is at -3.109007 0.375865 2.589685 ESP Fit Center 3463 is at -2.900629 0.014944 2.589685 ESP Fit Center 3464 is at -2.483873 0.014944 2.589685 ESP Fit Center 3465 is at -1.871403 0.375865 2.481409 ESP Fit Center 3466 is at -1.981376 0.786289 2.481409 ESP Fit Center 3467 is at -2.281827 1.086740 2.481409 ESP Fit Center 3468 is at -2.692251 1.196713 2.481409 ESP Fit Center 3469 is at -3.403127 0.786289 2.481409 ESP Fit Center 3470 is at -3.513100 0.375865 2.481409 ESP Fit Center 3471 is at -3.403127 -0.034559 2.481409 ESP Fit Center 3472 is at -2.281827 -0.335011 2.481409 ESP Fit Center 3473 is at -1.981376 -0.034559 2.481409 ESP Fit Center 3474 is at -2.092251 1.415095 2.304607 ESP Fit Center 3475 is at -1.982513 1.745597 2.064653 ESP Fit Center 3476 is at 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ESP Fit Center 3513 is at -2.141413 4.125925 1.840486 ESP Fit Center 3514 is at -2.537281 4.266617 1.840486 ESP Fit Center 3515 is at -2.956428 4.295287 1.840486 ESP Fit Center 3516 is at -3.367766 4.209810 1.840486 ESP Fit Center 3517 is at -3.740790 4.016525 1.840486 ESP Fit Center 3518 is at -4.047833 3.729767 1.840486 ESP Fit Center 3519 is at -4.266124 3.370803 1.840486 ESP Fit Center 3520 is at -2.531897 4.566769 1.544670 ESP Fit Center 3521 is at -2.958050 4.591590 1.544670 ESP Fit Center 3522 is at -4.578782 3.385000 1.544670 ESP Fit Center 3523 is at -2.536414 4.810686 1.201980 ESP Fit Center 3524 is at -2.319452 4.947883 0.822828 ESP Fit Center 3525 is at -4.918948 2.966468 -1.198020 ESP Fit Center 3526 is at -2.531897 4.566769 -1.540711 ESP Fit Center 3527 is at -4.677226 2.969631 -1.540711 ESP Fit Center 3528 is at -2.537281 4.266617 -1.836527 ESP Fit Center 3529 is at -2.956428 4.295287 -1.836527 ESP Fit Center 3530 is at -4.266124 3.370803 -1.836527 ESP Fit Center 3531 is 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0.975097 ESP Fit Center 3568 is at 0.273526 4.620150 0.975097 ESP Fit Center 3569 is at -0.006272 4.943053 0.975097 ESP Fit Center 3570 is at -0.365708 5.174049 0.975097 ESP Fit Center 3571 is at -0.775663 5.294423 0.975097 ESP Fit Center 3572 is at -1.202925 5.294423 0.975097 ESP Fit Center 3573 is at -1.612880 5.174049 0.975097 ESP Fit Center 3574 is at 0.690300 4.222568 0.611054 ESP Fit Center 3575 is at 0.542421 4.612491 0.611054 ESP Fit Center 3576 is at 0.305525 4.955695 0.611054 ESP Fit Center 3577 is at -0.006621 5.232232 0.611054 ESP Fit Center 3578 is at -0.375877 5.426033 0.611054 ESP Fit Center 3579 is at -0.780782 5.525833 0.611054 ESP Fit Center 3580 is at -1.197806 5.525833 0.611054 ESP Fit Center 3581 is at -1.602711 5.426033 0.611054 ESP Fit Center 3582 is at -1.971967 5.232232 0.611054 ESP Fit Center 3583 is at 0.835636 4.225114 0.205237 ESP Fit Center 3584 is at 0.697195 4.620756 0.205237 ESP Fit Center 3585 is at 0.474186 4.975672 0.205237 ESP Fit Center 3586 is at 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-0.649243 ESP Fit Center 3605 is at 0.474186 4.975672 -0.649243 ESP Fit Center 3606 is at 0.177793 5.272066 -0.649243 ESP Fit Center 3607 is at -0.177124 5.495074 -0.649243 ESP Fit Center 3608 is at -0.572766 5.633515 -0.649243 ESP Fit Center 3609 is at -0.989294 5.680447 -0.649243 ESP Fit Center 3610 is at -1.405822 5.633515 -0.649243 ESP Fit Center 3611 is at -1.801464 5.495074 -0.649243 ESP Fit Center 3612 is at -2.156381 5.272066 -0.649243 ESP Fit Center 3613 is at 0.690300 4.222568 -1.055060 ESP Fit Center 3614 is at 0.542421 4.612491 -1.055060 ESP Fit Center 3615 is at 0.305525 4.955695 -1.055060 ESP Fit Center 3616 is at -0.006621 5.232232 -1.055060 ESP Fit Center 3617 is at -0.375877 5.426033 -1.055060 ESP Fit Center 3618 is at -0.780782 5.525833 -1.055060 ESP Fit Center 3619 is at -1.197806 5.525833 -1.055060 ESP Fit Center 3620 is at -1.602711 5.426033 -1.055060 ESP Fit Center 3621 is at -1.971967 5.232232 -1.055060 ESP Fit Center 3622 is at -2.284113 4.955695 -1.055060 ESP Fit Center 3623 is at 0.511822 3.808585 -1.419103 ESP Fit Center 3624 is at 0.451017 4.231499 -1.419103 ESP Fit Center 3625 is at 0.273526 4.620150 -1.419103 ESP Fit Center 3626 is at -0.006272 4.943053 -1.419103 ESP Fit Center 3627 is at -0.365708 5.174049 -1.419103 ESP Fit Center 3628 is at -0.775663 5.294423 -1.419103 ESP Fit Center 3629 is at -1.202925 5.294423 -1.419103 ESP Fit Center 3630 is at -1.612880 5.174049 -1.419103 ESP Fit Center 3631 is at -1.972316 4.943053 -1.419103 ESP Fit Center 3632 is at 0.207806 3.808585 -1.723120 ESP Fit Center 3633 is at 0.135612 4.218018 -1.723120 ESP Fit Center 3634 is at -0.072262 4.578067 -1.723120 ESP Fit Center 3635 is at -0.390744 4.845305 -1.723120 ESP Fit Center 3636 is at -0.781420 4.987499 -1.723120 ESP Fit Center 3637 is at -1.197168 4.987499 -1.723120 ESP Fit Center 3638 is at -1.587844 4.845305 -1.723120 ESP Fit Center 3639 is at -1.906326 4.578067 -1.723120 ESP Fit Center 3640 is at -0.156237 3.808585 -1.951863 ESP Fit Center 3641 is at -0.267846 4.225114 -1.951863 ESP Fit Center 3642 is at -0.572766 4.530034 -1.951863 ESP Fit Center 3643 is at -0.989294 4.641642 -1.951863 ESP Fit Center 3644 is at -1.405822 4.530034 -1.951863 ESP Fit Center 3645 is at -0.775674 4.178586 -2.093865 ESP Fit Center 3646 is at -1.202914 4.178586 -2.093865 ESP Fit Center 3647 is at -3.466732 1.521299 2.561750 ESP Fit Center 3648 is at -3.049977 1.521299 2.525289 ESP Fit Center 3649 is at -3.258354 1.882220 2.525289 ESP Fit Center 3650 is at -3.675110 1.882220 2.525289 ESP Fit Center 3651 is at -3.883488 1.521299 2.525289 ESP Fit Center 3652 is at -3.675110 1.160378 2.525289 ESP Fit Center 3653 is at -3.258354 1.160378 2.525289 ESP Fit Center 3654 is at -2.645884 1.521299 2.417013 ESP Fit Center 3655 is at -2.755857 1.931723 2.417013 ESP Fit Center 3656 is at -3.056308 2.232175 2.417013 ESP Fit Center 3657 is at -3.466732 2.342147 2.417013 ESP Fit Center 3658 is at -3.877156 2.232175 2.417013 ESP Fit Center 3659 is at -4.177608 1.931723 2.417013 ESP Fit Center 3660 is at -4.287580 1.521299 2.417013 ESP Fit Center 3661 is at -4.177608 1.110875 2.417013 ESP Fit Center 3662 is at -3.877156 0.810424 2.417013 ESP Fit Center 3663 is at -2.339101 1.931723 2.240211 ESP Fit Center 3664 is at -4.066732 2.560530 2.240211 ESP Fit Center 3665 is at -4.385985 2.292644 2.240211 ESP Fit Center 3666 is at -4.594363 1.931723 2.240211 ESP Fit Center 3667 is at -4.666732 1.521299 2.240211 ESP Fit Center 3668 is at -4.356371 2.781631 2.000257 ESP Fit Center 3669 is at -4.663414 2.494872 2.000257 ESP Fit Center 3670 is at -4.881705 2.135909 2.000257 ESP Fit Center 3671 is at -4.728392 2.858580 1.704441 ESP Fit Center 3672 is at -5.043781 2.875151 -1.038250 ESP Fit Center 3673 is at -5.002782 2.531575 -1.380940 ESP Fit Center 3674 is at -4.663414 2.494872 -1.676756 ESP Fit Center 3675 is at -4.881705 2.135909 -1.676756 ESP Fit Center 3676 is at -4.995054 1.731362 -1.676756 ESP Fit Center 3677 is at -4.385985 2.292644 -1.916711 ESP Fit Center 3678 is at -4.594363 1.931723 -1.916711 ESP Fit Center 3679 is at -4.666732 1.521299 -1.916711 ESP Fit Center 3680 is at -2.645884 1.521299 -2.093512 ESP Fit Center 3681 is at -4.177608 1.931723 -2.093512 ESP Fit Center 3682 is at -4.287580 1.521299 -2.093512 ESP Fit Center 3683 is at -4.177608 1.110875 -2.093512 ESP Fit Center 3684 is at -3.877156 0.810424 -2.093512 ESP Fit Center 3685 is at -3.466732 0.700451 -2.093512 ESP Fit Center 3686 is at -2.755857 1.110875 -2.093512 ESP Fit Center 3687 is at -3.049977 1.521299 -2.201788 ESP Fit Center 3688 is at -3.258354 1.882220 -2.201788 ESP Fit Center 3689 is at -3.675110 1.882220 -2.201788 ESP Fit Center 3690 is at -3.883488 1.521299 -2.201788 ESP Fit Center 3691 is at -3.675110 1.160378 -2.201788 ESP Fit Center 3692 is at -3.258354 1.160378 -2.201788 ESP Fit Center 3693 is at -3.466732 1.521299 -2.238250 ESP Fit Center 3694 is at -3.148018 -0.885589 2.626694 ESP Fit Center 3695 is at -2.736419 -0.885589 2.588554 ESP Fit Center 3696 is at -2.942218 -0.529134 2.588554 ESP Fit Center 3697 is at -3.353817 -0.529134 2.588554 ESP Fit Center 3698 is at -2.942218 -1.242044 2.588554 ESP Fit Center 3699 is at -2.338836 -0.885589 2.475432 ESP Fit Center 3700 is at -2.447246 -0.480998 2.475432 ESP Fit Center 3701 is at -2.743427 -1.586361 2.475432 ESP Fit Center 3702 is at -2.447246 -1.290180 2.475432 ESP Fit Center 3703 is at -1.968810 -0.885589 2.291180 ESP Fit Center 3704 is at -2.622400 -1.941173 2.291180 ESP Fit Center 3705 is at -2.276573 -1.680016 2.291180 ESP Fit Center 3706 is at -2.048439 -1.311568 2.291180 ESP Fit Center 3707 is at -2.521124 -2.258295 2.042074 ESP Fit Center 3708 is at -2.159782 -2.026074 2.042074 ESP Fit Center 3709 is at -1.878500 -1.701458 2.042074 ESP Fit Center 3710 is at -2.440002 -2.526954 1.736595 ESP Fit Center 3711 is at -2.080562 -2.319431 1.736595 ESP Fit Center 3712 is at -2.528387 -2.792615 1.385148 ESP Fit Center 3713 is at -2.145435 -2.622114 1.385148 ESP Fit Center 3714 is at 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1.148451 ESP Fit Center 3751 is at -4.897861 4.064607 1.148451 ESP Fit Center 3752 is at -4.958666 3.641693 1.148451 ESP Fit Center 3753 is at -2.474877 5.065340 0.784407 ESP Fit Center 3754 is at -2.844133 5.259141 0.784407 ESP Fit Center 3755 is at -3.249038 5.358941 0.784407 ESP Fit Center 3756 is at -3.666062 5.358941 0.784407 ESP Fit Center 3757 is at -4.070967 5.259141 0.784407 ESP Fit Center 3758 is at -4.440223 5.065340 0.784407 ESP Fit Center 3759 is at -4.752369 4.788803 0.784407 ESP Fit Center 3760 is at -4.989265 4.445599 0.784407 ESP Fit Center 3761 is at -5.137144 4.055676 0.784407 ESP Fit Center 3762 is at -5.187410 3.641693 0.784407 ESP Fit Center 3763 is at -5.137144 3.227711 0.784407 ESP Fit Center 3764 is at -2.290463 5.105174 0.378591 ESP Fit Center 3765 is at -2.645380 5.328182 0.378591 ESP Fit Center 3766 is at -3.041022 5.466623 0.378591 ESP Fit Center 3767 is at -3.457550 5.513555 0.378591 ESP Fit Center 3768 is at -3.874078 5.466623 0.378591 ESP Fit Center 3769 is at -4.269720 5.328182 0.378591 ESP Fit Center 3770 is at -4.624637 5.105174 0.378591 ESP Fit Center 3771 is at -4.921030 4.808780 0.378591 ESP Fit Center 3772 is at -5.144039 4.453864 0.378591 ESP Fit Center 3773 is at -5.282480 4.058222 0.378591 ESP Fit Center 3774 is at -5.329412 3.641693 0.378591 ESP Fit Center 3775 is at -2.558206 5.338036 -0.048650 ESP Fit Center 3776 is at -2.943896 5.491709 -0.048650 ESP Fit Center 3777 is at -3.353603 5.558877 -0.048650 ESP Fit Center 3778 is at -3.768171 5.536400 -0.048650 ESP Fit Center 3779 is at -4.168215 5.425329 -0.048650 ESP Fit Center 3780 is at -4.535029 5.230856 -0.048650 ESP Fit Center 3781 is at -4.851461 4.962076 -0.048650 ESP Fit Center 3782 is at -5.102716 4.631557 -0.048650 ESP Fit Center 3783 is at -5.277044 4.254752 -0.048650 ESP Fit Center 3784 is at -5.366295 3.849282 -0.048650 ESP Fit Center 3785 is at -5.366295 3.434105 -0.048650 ESP Fit Center 3786 is at -2.645380 5.328182 -0.475890 ESP Fit Center 3787 is at -3.041022 5.466623 -0.475890 ESP Fit Center 3788 is at -3.457550 5.513555 -0.475890 ESP Fit Center 3789 is at -3.874078 5.466623 -0.475890 ESP Fit Center 3790 is at -4.269720 5.328182 -0.475890 ESP Fit Center 3791 is at -4.624637 5.105174 -0.475890 ESP Fit Center 3792 is at -4.921030 4.808780 -0.475890 ESP Fit Center 3793 is at -5.144039 4.453864 -0.475890 ESP Fit Center 3794 is at -5.282480 4.058222 -0.475890 ESP Fit Center 3795 is at -5.329412 3.641693 -0.475890 ESP Fit Center 3796 is at -5.282480 3.225165 -0.475890 ESP Fit Center 3797 is at -2.474877 5.065340 -0.881706 ESP Fit Center 3798 is at -2.844133 5.259141 -0.881706 ESP Fit Center 3799 is at -3.249038 5.358941 -0.881706 ESP Fit Center 3800 is at -3.666062 5.358941 -0.881706 ESP Fit Center 3801 is at -4.070967 5.259141 -0.881706 ESP Fit Center 3802 is at -4.440223 5.065340 -0.881706 ESP Fit Center 3803 is at -4.752369 4.788803 -0.881706 ESP Fit Center 3804 is at -4.989265 4.445599 -0.881706 ESP Fit Center 3805 is at -5.137144 4.055676 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ESP Fit Center 3824 is at -4.654650 3.641693 -1.549766 ESP Fit Center 3825 is at -3.041022 4.363142 -1.778510 ESP Fit Center 3826 is at -3.457550 4.474750 -1.778510 ESP Fit Center 3827 is at -3.874078 4.363142 -1.778510 ESP Fit Center 3828 is at -4.178998 4.058222 -1.778510 ESP Fit Center 3829 is at -4.290607 3.641693 -1.778510 ESP Fit Center 3830 is at -3.671170 4.011694 -1.920511 ESP Fit Center 3831 is at -4.962258 1.467628 2.099467 ESP Fit Center 3832 is at -4.951546 2.189077 1.957466 ESP Fit Center 3833 is at -5.256466 1.884157 1.957466 ESP Fit Center 3834 is at -5.368075 1.467628 1.957466 ESP Fit Center 3835 is at -5.133568 2.504348 1.728722 ESP Fit Center 3836 is at -5.452050 2.237110 1.728722 ESP Fit Center 3837 is at -5.659924 1.877061 1.728722 ESP Fit Center 3838 is at -5.732118 1.467628 1.728722 ESP Fit Center 3839 is at -5.158604 2.833092 1.424706 ESP Fit Center 3840 is at -5.518040 2.602096 1.424706 ESP Fit Center 3841 is at -5.797837 2.279193 1.424706 ESP Fit Center 3842 is at -5.975328 1.890542 1.424706 ESP Fit Center 3843 is at -6.036134 1.467628 1.424706 ESP Fit Center 3844 is at -5.148435 3.085076 1.060662 ESP Fit Center 3845 is at -5.517690 2.891275 1.060662 ESP Fit Center 3846 is at -5.829837 2.614738 1.060662 ESP Fit Center 3847 is at -6.066733 2.271534 1.060662 ESP Fit Center 3848 is at -6.214611 1.881611 1.060662 ESP Fit Center 3849 is at -6.264878 1.467628 1.060662 ESP Fit Center 3850 is at -6.214611 1.053646 1.060662 ESP Fit Center 3851 is at -5.347188 3.154117 0.654846 ESP Fit Center 3852 is at -5.702104 2.931109 0.654846 ESP Fit Center 3853 is at -5.998498 2.634715 0.654846 ESP Fit Center 3854 is at -6.221507 2.279799 0.654846 ESP Fit Center 3855 is at -6.359948 1.884157 0.654846 ESP Fit Center 3856 is at -6.406879 1.467628 0.654846 ESP Fit Center 3857 is at -6.359948 1.051100 0.654846 ESP Fit Center 3858 is at -5.612497 3.056791 0.227605 ESP Fit Center 3859 is at -5.928929 2.788011 0.227605 ESP Fit Center 3860 is at -6.180184 2.457492 0.227605 ESP Fit Center 3861 is at -6.354512 2.080687 0.227605 ESP Fit Center 3862 is at -6.443763 1.675217 0.227605 ESP Fit Center 3863 is at -6.443763 1.260040 0.227605 ESP Fit Center 3864 is at -6.354512 0.854569 0.227605 ESP Fit Center 3865 is at -5.347188 3.154117 -0.199635 ESP Fit Center 3866 is at -5.702104 2.931109 -0.199635 ESP Fit Center 3867 is at -5.998498 2.634715 -0.199635 ESP Fit Center 3868 is at -6.221507 2.279799 -0.199635 ESP Fit Center 3869 is at -6.359948 1.884157 -0.199635 ESP Fit Center 3870 is at -6.406879 1.467628 -0.199635 ESP Fit Center 3871 is at -6.359948 1.051100 -0.199635 ESP Fit Center 3872 is at -5.517690 2.891275 -0.605451 ESP Fit Center 3873 is at -5.829837 2.614738 -0.605451 ESP Fit Center 3874 is at -6.066733 2.271534 -0.605451 ESP Fit Center 3875 is at -6.214611 1.881611 -0.605451 ESP Fit Center 3876 is at -6.264878 1.467628 -0.605451 ESP Fit Center 3877 is at -5.158604 2.833092 -0.969495 ESP Fit Center 3878 is at -5.518040 2.602096 -0.969495 ESP Fit Center 3879 is at -5.797837 2.279193 -0.969495 ESP Fit Center 3880 is at -5.975328 1.890542 -0.969495 ESP Fit Center 3881 is at -6.036134 1.467628 -0.969495 ESP Fit Center 3882 is at -5.133568 2.504348 -1.273511 ESP Fit Center 3883 is at -5.452050 2.237110 -1.273511 ESP Fit Center 3884 is at -5.659924 1.877061 -1.273511 ESP Fit Center 3885 is at -5.256466 1.884157 -1.502255 ESP Fit Center 3886 is at -4.517455 -1.163548 2.980533 ESP Fit Center 3887 is at -4.100700 -1.163548 2.944072 ESP Fit Center 3888 is at -4.725833 -1.524469 2.944072 ESP Fit Center 3889 is at -4.309077 -1.524469 2.944072 ESP Fit Center 3890 is at -3.696607 -1.163548 2.835796 ESP Fit Center 3891 is at -3.806580 -0.753124 2.835796 ESP Fit Center 3892 is at -5.228331 -1.573972 2.835796 ESP Fit Center 3893 is at -3.806580 -1.573972 2.835796 ESP Fit Center 3894 is at -3.317455 -1.163548 2.658994 ESP Fit Center 3895 is at -3.389824 -0.753124 2.658994 ESP Fit Center 3896 is at -3.598202 -0.392203 2.658994 ESP Fit Center 3897 is at -5.645086 -1.573972 2.658994 ESP Fit Center 3898 is at -3.389824 -1.573972 2.658994 ESP Fit Center 3899 is at -5.932428 -1.778158 2.419040 ESP Fit Center 3900 is at -6.245086 -1.792355 2.123224 ESP Fit Center 3901 is at -6.334750 -2.172229 1.780533 ESP Fit Center 3902 is at -3.580585 -3.215007 -0.240315 ESP Fit Center 3903 is at -3.240547 -0.862152 -1.940335 ESP Fit Center 3904 is at -3.366444 -0.460890 -1.940335 ESP Fit Center 3905 is at -3.487513 -0.856554 -2.283025 ESP Fit Center 3906 is at -3.790979 -0.864330 -2.578842 ESP Fit Center 3907 is at -4.148831 -0.870119 -2.818796 ESP Fit Center 3908 is at -5.987338 -0.870119 -2.995597 ESP Fit Center 3909 is at -6.097311 -1.280543 -2.995597 ESP Fit Center 3910 is at -5.987338 -1.690967 -2.995597 ESP Fit Center 3911 is at -5.484840 -0.919622 -3.103873 ESP Fit Center 3912 is at -5.693218 -1.280543 -3.103873 ESP Fit Center 3913 is at -5.484840 -1.641464 -3.103873 ESP Fit Center 3914 is at -5.276462 -1.280543 -3.140335 ESP Fit Center 3915 is at -4.966068 -0.422858 3.153734 ESP Fit Center 3916 is at -4.538827 -0.422858 3.105596 ESP Fit Center 3917 is at -4.752448 -0.052857 3.105596 ESP Fit Center 3918 is at -5.179688 -0.052857 3.105596 ESP Fit Center 3919 is at -5.393308 -0.422858 3.105596 ESP Fit Center 3920 is at -5.179688 -0.792859 3.105596 ESP Fit Center 3921 is at -4.752448 -0.792859 3.105596 ESP Fit Center 3922 is at -4.133011 -0.422858 2.963595 ESP Fit Center 3923 is at -4.244619 -0.006330 2.963595 ESP Fit Center 3924 is at -4.549539 0.298590 2.963595 ESP Fit Center 3925 is at -4.966068 0.410198 2.963595 ESP Fit Center 3926 is at -5.382596 0.298590 2.963595 ESP Fit Center 3927 is at -5.687516 -0.006330 2.963595 ESP Fit Center 3928 is at -5.799124 -0.422858 2.963595 ESP Fit Center 3929 is at -5.687516 -0.839387 2.963595 ESP Fit Center 3930 is at -5.382596 -1.144307 2.963595 ESP Fit Center 3931 is at -4.966068 -1.255915 2.963595 ESP Fit Center 3932 is at -4.244619 -0.839387 2.963595 ESP Fit Center 3933 is at -3.841161 -0.013426 2.734851 ESP Fit Center 3934 is at -4.049036 0.346623 2.734851 ESP Fit Center 3935 is at -4.367517 0.613861 2.734851 ESP Fit Center 3936 is at -4.758193 0.756055 2.734851 ESP Fit Center 3937 is at -5.173942 0.756055 2.734851 ESP Fit Center 3938 is at -5.564618 0.613861 2.734851 ESP Fit Center 3939 is at -5.883100 0.346623 2.734851 ESP Fit Center 3940 is at -6.090974 -0.013426 2.734851 ESP Fit Center 3941 is at -6.163168 -0.422858 2.734851 ESP Fit Center 3942 is at -6.090974 -0.832291 2.734851 ESP Fit Center 3943 is at -5.883100 -1.192340 2.734851 ESP Fit Center 3944 is at -5.564618 -1.459578 2.734851 ESP Fit Center 3945 is at -3.703248 0.388707 2.430835 ESP Fit Center 3946 is at -3.983045 0.711610 2.430835 ESP Fit Center 3947 is at -4.342481 0.942605 2.430835 ESP Fit Center 3948 is at -4.752437 1.062979 2.430835 ESP Fit Center 3949 is at -5.179699 1.062979 2.430835 ESP Fit Center 3950 is at -5.589654 0.942605 2.430835 ESP Fit Center 3951 is at -5.949090 0.711610 2.430835 ESP Fit Center 3952 is at -6.228887 0.388707 2.430835 ESP Fit Center 3953 is at -6.406378 0.000055 2.430835 ESP Fit Center 3954 is at -6.467184 -0.422858 2.430835 ESP Fit Center 3955 is at -6.406378 -0.845772 2.430835 ESP Fit Center 3956 is at -6.228887 -1.234423 2.430835 ESP Fit Center 3957 is at -5.174579 1.294389 2.066791 ESP Fit Center 3958 is at -5.579485 1.194589 2.066791 ESP Fit Center 3959 is at -5.948740 1.000789 2.066791 ESP Fit Center 3960 is at -6.260887 0.724251 2.066791 ESP Fit Center 3961 is at -6.497783 0.381048 2.066791 ESP Fit Center 3962 is at -6.645661 -0.008876 2.066791 ESP Fit Center 3963 is at -6.695928 -0.422858 2.066791 ESP Fit Center 3964 is at -6.645661 -0.836841 2.066791 ESP Fit Center 3965 is at -6.497783 -1.226764 2.066791 ESP Fit Center 3966 is at -6.133154 1.040622 1.660974 ESP Fit Center 3967 is at -6.429548 0.744228 1.660974 ESP Fit Center 3968 is at -6.652557 0.389312 1.660974 ESP Fit Center 3969 is at -6.790998 -0.006330 1.660974 ESP Fit Center 3970 is at -6.359979 0.897525 1.233734 ESP Fit Center 3971 is at -6.611233 0.567005 1.233734 ESP Fit Center 3972 is at -6.429548 0.744228 0.806494 ESP Fit Center 3973 is at -4.539943 -2.112767 3.020179 ESP Fit Center 3974 is at -4.112703 -2.112767 2.972040 ESP Fit Center 3975 is at -4.326323 -1.742766 2.972040 ESP Fit Center 3976 is at -4.753564 -1.742766 2.972040 ESP Fit Center 3977 is at -4.967184 -2.112767 2.972040 ESP Fit Center 3978 is at -4.753564 -2.482768 2.972040 ESP Fit Center 3979 is at -4.326323 -2.482768 2.972040 ESP Fit Center 3980 is at -3.706887 -2.112767 2.830039 ESP Fit Center 3981 is at -3.818495 -1.696239 2.830039 ESP Fit Center 3982 is at -5.261392 -1.696239 2.830039 ESP Fit Center 3983 is at -5.373000 -2.112767 2.830039 ESP Fit Center 3984 is at -5.261392 -2.529296 2.830039 ESP Fit Center 3985 is at -4.956472 -2.834216 2.830039 ESP Fit Center 3986 is at -4.539943 -2.945824 2.830039 ESP Fit Center 3987 is at -4.123415 -2.834216 2.830039 ESP Fit Center 3988 is at -3.818495 -2.529296 2.830039 ESP Fit Center 3989 is at -3.342843 -2.112767 2.601295 ESP Fit Center 3990 is at -5.737044 -2.112767 2.601295 ESP Fit Center 3991 is at -5.664850 -2.522200 2.601295 ESP Fit Center 3992 is at -5.456976 -2.882249 2.601295 ESP Fit Center 3993 is at -5.138494 -3.149487 2.601295 ESP Fit Center 3994 is at -4.747818 -3.291681 2.601295 ESP Fit Center 3995 is at -4.332069 -3.291681 2.601295 ESP Fit Center 3996 is at -3.941393 -3.149487 2.601295 ESP Fit Center 3997 is at -3.622911 -2.882249 2.601295 ESP Fit Center 3998 is at -3.415037 -2.522200 2.601295 ESP Fit Center 3999 is at -3.038827 -2.112767 2.297279 ESP Fit Center 4000 is at -6.041060 -2.112767 2.297279 ESP Fit Center 4001 is at -5.980254 -2.535681 2.297279 ESP Fit Center 4002 is at -5.802763 -2.924332 2.297279 ESP Fit Center 4003 is at -5.522966 -3.247235 2.297279 ESP Fit Center 4004 is at -5.163530 -3.478231 2.297279 ESP Fit Center 4005 is at -4.753575 -3.598605 2.297279 ESP Fit Center 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4293 is at -5.431296 0.831649 -2.789359 ESP Fit Center 4294 is at -5.821972 0.689455 -2.789359 ESP Fit Center 4295 is at -6.140454 0.422217 -2.789359 ESP Fit Center 4296 is at -6.348328 0.062168 -2.789359 ESP Fit Center 4297 is at -6.420522 -0.347264 -2.789359 ESP Fit Center 4298 is at -4.098516 -0.756697 -2.789359 ESP Fit Center 4299 is at -4.390365 -0.347264 -3.018103 ESP Fit Center 4300 is at -4.501974 0.069264 -3.018103 ESP Fit Center 4301 is at -4.806894 0.374184 -3.018103 ESP Fit Center 4302 is at -5.223422 0.485792 -3.018103 ESP Fit Center 4303 is at -5.639950 0.374184 -3.018103 ESP Fit Center 4304 is at -5.944870 0.069264 -3.018103 ESP Fit Center 4305 is at -6.056479 -0.347264 -3.018103 ESP Fit Center 4306 is at -5.944870 -0.763793 -3.018103 ESP Fit Center 4307 is at -4.501974 -0.763793 -3.018103 ESP Fit Center 4308 is at -4.796182 -0.347264 -3.160105 ESP Fit Center 4309 is at -5.009802 0.022736 -3.160105 ESP Fit Center 4310 is at -5.437042 0.022736 -3.160105 ESP Fit Center 4311 is at -5.650662 -0.347264 -3.160105 ESP Fit Center 4312 is at -5.437042 -0.717265 -3.160105 ESP Fit Center 4313 is at -5.009802 -0.717265 -3.160105 ESP Fit Center 4314 is at -5.223422 -0.347264 -3.208243 ESP Fit Center 4315 is at -7.179240 -0.969738 1.869533 ESP Fit Center 4316 is at -6.752000 -0.969738 1.821395 ESP Fit Center 4317 is at -6.965620 -0.599737 1.821395 ESP Fit Center 4318 is at -7.392860 -0.599737 1.821395 ESP Fit Center 4319 is at -7.606480 -0.969738 1.821395 ESP Fit Center 4320 is at -7.392860 -1.339739 1.821395 ESP Fit Center 4321 is at -6.965620 -1.339739 1.821395 ESP Fit Center 4322 is at -7.179240 -0.136681 1.679394 ESP Fit Center 4323 is at -7.595769 -0.248290 1.679394 ESP Fit Center 4324 is at -7.900689 -0.553209 1.679394 ESP Fit Center 4325 is at -8.012297 -0.969738 1.679394 ESP Fit Center 4326 is at -7.900689 -1.386266 1.679394 ESP Fit Center 4327 is at -7.595769 -1.691186 1.679394 ESP Fit Center 4328 is at -6.971366 0.209176 1.450650 ESP Fit Center 4329 is at -7.387115 0.209176 1.450650 ESP Fit Center 4330 is at -7.777790 0.066981 1.450650 ESP Fit Center 4331 is at -8.096272 -0.200257 1.450650 ESP Fit Center 4332 is at -8.304147 -0.560305 1.450650 ESP Fit Center 4333 is at -8.376341 -0.969738 1.450650 ESP Fit Center 4334 is at -8.304147 -1.379170 1.450650 ESP Fit Center 4335 is at -8.096272 -1.739219 1.450650 ESP Fit Center 4336 is at -6.965609 0.516099 1.146634 ESP Fit Center 4337 is at -7.392871 0.516099 1.146634 ESP Fit Center 4338 is at -7.802827 0.395726 1.146634 ESP Fit Center 4339 is at -8.162262 0.164730 1.146634 ESP Fit Center 4340 is at -8.442060 -0.158173 1.146634 ESP Fit Center 4341 is at -8.619551 -0.546825 1.146634 ESP Fit Center 4342 is at -8.680357 -0.969738 1.146634 ESP Fit Center 4343 is at -8.619551 -1.392651 1.146634 ESP Fit Center 4344 is at -8.442060 -1.781303 1.146634 ESP Fit Center 4345 is at -6.565823 0.647710 0.782590 ESP Fit Center 4346 is at -6.970729 0.747510 0.782590 ESP Fit Center 4347 is at -7.387752 0.747510 0.782590 ESP Fit Center 4348 is at -7.792657 0.647710 0.782590 ESP Fit Center 4349 is at -8.161913 0.453909 0.782590 ESP Fit Center 4350 is at -8.474059 0.177372 0.782590 ESP Fit Center 4351 is at -8.710955 -0.165832 0.782590 ESP Fit Center 4352 is at -8.858834 -0.555755 0.782590 ESP Fit Center 4353 is at -8.909100 -0.969738 0.782590 ESP Fit Center 4354 is at -8.858834 -1.383721 0.782590 ESP Fit Center 4355 is at -8.710955 -1.773644 0.782590 ESP Fit Center 4356 is at -6.367070 0.716751 0.376774 ESP Fit Center 4357 is at -6.762712 0.855192 0.376774 ESP Fit Center 4358 is at -7.179240 0.902124 0.376774 ESP Fit Center 4359 is at -7.595769 0.855192 0.376774 ESP Fit Center 4360 is at -7.991411 0.716751 0.376774 ESP Fit Center 4361 is at -8.346327 0.493742 0.376774 ESP Fit Center 4362 is at -8.642721 0.197349 0.376774 ESP Fit Center 4363 is at -8.865729 -0.157568 0.376774 ESP Fit Center 4364 is at -9.004170 -0.553209 0.376774 ESP Fit Center 4365 is at -9.051102 -0.969738 0.376774 ESP Fit Center 4366 is at -9.004170 -1.386266 0.376774 ESP Fit Center 4367 is at -8.865729 -1.781908 0.376774 ESP Fit Center 4368 is at -6.665586 0.880278 -0.050467 ESP Fit Center 4369 is at -7.075294 0.947446 -0.050467 ESP Fit Center 4370 is at -7.489862 0.924969 -0.050467 ESP Fit Center 4371 is at -7.889906 0.813897 -0.050467 ESP Fit Center 4372 is at -8.256719 0.619425 -0.050467 ESP Fit Center 4373 is at -8.573152 0.350645 -0.050467 ESP Fit Center 4374 is at -8.824406 0.020126 -0.050467 ESP Fit Center 4375 is at -8.998734 -0.356679 -0.050467 ESP Fit Center 4376 is at -9.087985 -0.762149 -0.050467 ESP Fit Center 4377 is at -9.087985 -1.177326 -0.050467 ESP Fit Center 4378 is at -6.762712 0.855192 -0.477707 ESP Fit Center 4379 is at -7.179240 0.902124 -0.477707 ESP Fit Center 4380 is at -7.595769 0.855192 -0.477707 ESP Fit Center 4381 is at -7.991411 0.716751 -0.477707 ESP Fit Center 4382 is at -8.346327 0.493742 -0.477707 ESP Fit Center 4383 is at -8.642721 0.197349 -0.477707 ESP Fit Center 4384 is at -8.865729 -0.157568 -0.477707 ESP Fit Center 4385 is at -9.004170 -0.553209 -0.477707 ESP Fit Center 4386 is at -9.051102 -0.969738 -0.477707 ESP Fit Center 4387 is at -6.970729 0.747510 -0.883523 ESP Fit Center 4388 is at -7.387752 0.747510 -0.883523 ESP Fit Center 4389 is at -7.792657 0.647710 -0.883523 ESP Fit Center 4390 is at -8.161913 0.453909 -0.883523 ESP Fit Center 4391 is at -8.474059 0.177372 -0.883523 ESP Fit Center 4392 is at -8.710955 -0.165832 -0.883523 ESP Fit Center 4393 is at -8.858834 -0.555755 -0.883523 ESP Fit Center 4394 is at -7.802827 0.395726 -1.247567 ESP Fit Center 4395 is at -8.162262 0.164730 -1.247567 ESP Fit Center 4396 is at -8.442060 -0.158173 -1.247567 ESP Fit Center 4397 is at -6.777243 -2.535526 1.777675 ESP Fit Center 4398 is at -6.350003 -2.535526 1.729537 ESP Fit Center 4399 is at -7.204483 -2.535526 1.729537 ESP Fit Center 4400 is at -6.990863 -2.905527 1.729537 ESP Fit Center 4401 is at -6.563623 -2.905527 1.729537 ESP Fit Center 4402 is at -7.610300 -2.535526 1.587536 ESP Fit Center 4403 is at -7.498691 -2.952055 1.587536 ESP Fit Center 4404 is at -7.193771 -3.256975 1.587536 ESP Fit Center 4405 is at -6.777243 -3.368583 1.587536 ESP Fit Center 4406 is at -6.360715 -3.256975 1.587536 ESP Fit Center 4407 is at -7.974343 -2.535526 1.358792 ESP Fit Center 4408 is at -7.902150 -2.944959 1.358792 ESP Fit Center 4409 is at -7.694275 -3.305008 1.358792 ESP Fit Center 4410 is at -7.375793 -3.572246 1.358792 ESP Fit Center 4411 is at -6.985117 -3.714440 1.358792 ESP Fit Center 4412 is at -6.569369 -3.714440 1.358792 ESP Fit Center 4413 is at -6.178693 -3.572246 1.358792 ESP Fit Center 4414 is at -8.278360 -2.535526 1.054776 ESP Fit Center 4415 is at -8.217554 -2.958440 1.054776 ESP Fit Center 4416 is at -8.040063 -3.347091 1.054776 ESP Fit Center 4417 is at -7.760265 -3.669995 1.054776 ESP Fit Center 4418 is at -7.400829 -3.900990 1.054776 ESP Fit Center 4419 is at -6.990874 -4.021364 1.054776 ESP Fit Center 4420 is at -6.563612 -4.021364 1.054776 ESP Fit Center 4421 is at -6.153657 -3.900990 1.054776 ESP Fit Center 4422 is at -5.794221 -3.669995 1.054776 ESP Fit Center 4423 is at -8.507103 -2.535526 0.690732 ESP Fit Center 4424 is at -8.456837 -2.949509 0.690732 ESP Fit Center 4425 is at -8.308958 -3.339433 0.690732 ESP Fit Center 4426 is at -8.072062 -3.682636 0.690732 ESP Fit Center 4427 is at -7.759916 -3.959173 0.690732 ESP Fit Center 4428 is at -7.390660 -4.152974 0.690732 ESP Fit Center 4429 is at -6.985755 -4.252774 0.690732 ESP Fit Center 4430 is at -6.568731 -4.252774 0.690732 ESP Fit Center 4431 is at -6.163826 -4.152974 0.690732 ESP Fit Center 4432 is at -5.794570 -3.959173 0.690732 ESP Fit Center 4433 is at -8.602173 -2.952055 0.284916 ESP Fit Center 4434 is at -8.463732 -3.347697 0.284916 ESP Fit Center 4435 is at -8.240723 -3.702613 0.284916 ESP Fit Center 4436 is at -7.944330 -3.999007 0.284916 ESP Fit Center 4437 is at -7.589413 -4.222015 0.284916 ESP Fit Center 4438 is at -7.193771 -4.360457 0.284916 ESP Fit Center 4439 is at -6.777243 -4.407388 0.284916 ESP Fit Center 4440 is at -6.360715 -4.360457 0.284916 ESP Fit Center 4441 is at -5.965073 -4.222015 0.284916 ESP Fit Center 4442 is at -5.610156 -3.999007 0.284916 ESP Fit Center 4443 is at -5.313763 -3.702613 0.284916 ESP Fit Center 4444 is at -8.596737 -3.148585 -0.142325 ESP Fit Center 4445 is at -8.422409 -3.525390 -0.142325 ESP Fit Center 4446 is at -8.171154 -3.855909 -0.142325 ESP Fit Center 4447 is at -7.854722 -4.124689 -0.142325 ESP Fit Center 4448 is at -7.487908 -4.319162 -0.142325 ESP Fit Center 4449 is at -7.087865 -4.430233 -0.142325 ESP Fit Center 4450 is at -6.673296 -4.452711 -0.142325 ESP Fit Center 4451 is at -6.263589 -4.385542 -0.142325 ESP Fit Center 4452 is at -5.877899 -4.231870 -0.142325 ESP Fit Center 4453 is at -5.534261 -3.998878 -0.142325 ESP Fit Center 4454 is at -5.248744 -3.697461 -0.142325 ESP Fit Center 4455 is at -8.463732 -3.347697 -0.569565 ESP Fit Center 4456 is at -8.240723 -3.702613 -0.569565 ESP Fit Center 4457 is at -7.944330 -3.999007 -0.569565 ESP Fit Center 4458 is at -7.589413 -4.222015 -0.569565 ESP Fit Center 4459 is at -7.193771 -4.360457 -0.569565 ESP Fit Center 4460 is at -6.777243 -4.407388 -0.569565 ESP Fit Center 4461 is at -6.360715 -4.360457 -0.569565 ESP Fit Center 4462 is at -5.965073 -4.222015 -0.569565 ESP Fit Center 4463 is at -5.610156 -3.999007 -0.569565 ESP Fit Center 4464 is at -5.313763 -3.702613 -0.569565 ESP Fit Center 4465 is at -8.072062 -3.682636 -0.975381 ESP Fit Center 4466 is at -7.759916 -3.959173 -0.975381 ESP Fit Center 4467 is at -7.390660 -4.152974 -0.975381 ESP Fit Center 4468 is at -6.985755 -4.252774 -0.975381 ESP Fit Center 4469 is at -6.568731 -4.252774 -0.975381 ESP Fit Center 4470 is at -6.163826 -4.152974 -0.975381 ESP Fit Center 4471 is at -5.794570 -3.959173 -0.975381 ESP Fit Center 4472 is at -7.760265 -3.669995 -1.339425 ESP Fit Center 4473 is at -7.400829 -3.900990 -1.339425 ESP Fit Center 4474 is at -6.990874 -4.021364 -1.339425 ESP Fit Center 4475 is at -6.563612 -4.021364 -1.339425 ESP Fit Center 4476 is at -6.153657 -3.900990 -1.339425 ESP Fit Center 4477 is at 7.329990 -0.671214 1.241755 ESP Fit Center 4478 is at 7.493651 -0.676120 0.850327 ESP Fit Center 4479 is at 7.497059 -1.077539 0.438354 ESP Fit Center 4480 is at 7.594747 -0.670639 0.438354 ESP Fit Center 4481 is at 6.842830 -2.313322 -0.585350 ESP Fit Center 4482 is at 7.177507 -2.052832 -0.585350 ESP Fit Center 4483 is at 7.005829 1.993851 -0.997323 ESP Fit Center 4484 is at 6.262421 -2.699840 -0.997323 ESP Fit Center 4485 is at 6.649031 -2.539701 -0.997323 ESP Fit Center 4486 is at 7.005829 -2.321055 -0.997323 ESP Fit Center 4487 is at 7.075156 1.983689 -1.419696 ESP Fit Center 4488 is at 6.728191 2.208381 -1.419696 ESP Fit Center 4489 is at 6.728191 -2.535585 -1.419696 ESP Fit Center 4490 is at 7.075156 -2.310892 -1.419696 ESP Fit Center 4491 is at 7.005829 1.993851 -1.842069 ESP Fit Center 4492 is at 6.649031 2.212498 -1.842069 ESP Fit Center 4493 is at 7.005829 -2.321055 -1.842069 ESP Fit Center 4494 is at 6.842830 1.986118 -2.254042 ESP Fit Center 4495 is at 6.842830 -2.313322 -2.254042 ESP Fit Center 4496 is at 7.177507 -2.052832 -2.254042 ESP Fit Center 4497 is at 6.984713 1.679285 -2.645470 ESP Fit Center 4498 is at 3.032630 -0.163602 -2.645470 ESP Fit Center 4499 is at 3.069178 -0.581350 -2.645470 ESP Fit Center 4500 is at 6.984713 -2.006488 -2.645470 ESP Fit Center 4501 is at 7.019233 1.343770 -3.006716 ESP Fit Center 4502 is at 6.705393 1.615714 -3.006716 ESP Fit Center 4503 is at 3.263893 0.044034 -3.006716 ESP Fit Center 4504 is at 3.263893 -0.371237 -3.006716 ESP Fit Center 4505 is at 7.019233 -1.670973 -3.006716 ESP Fit Center 4506 is at 6.931011 1.026758 -3.328884 ESP Fit Center 4507 is at 6.628707 1.329062 -3.328884 ESP Fit Center 4508 is at 3.529159 -0.163602 -3.328884 ESP Fit Center 4509 is at 6.931011 -1.353961 -3.328884 ESP Fit Center 4510 is at 7.158467 -0.991967 -3.328884 ESP Fit Center 4511 is at 7.025368 -0.163602 -3.604042 ESP Fit Center 4512 is at 6.971291 0.247149 -3.604042 ESP Fit Center 4513 is at 6.812747 0.629908 -3.604042 ESP Fit Center 4514 is at 6.560540 0.958591 -3.604042 ESP Fit Center 4515 is at 3.851327 -0.163602 -3.604042 ESP Fit Center 4516 is at 6.560540 -1.285794 -3.604042 ESP Fit Center 4517 is at 6.812747 -0.957112 -3.604042 ESP Fit Center 4518 is at 6.971291 -0.574353 -3.604042 ESP Fit Center 4519 is at 6.664122 -0.163602 -3.825413 ESP Fit Center 4520 is at 6.590199 0.255638 -3.825413 ESP Fit Center 4521 is at 6.377345 0.624311 -3.825413 ESP Fit Center 4522 is at 6.051235 0.897950 -3.825413 ESP Fit Center 4523 is at 4.212573 -0.163602 -3.825413 ESP Fit Center 4524 is at 6.377345 -0.951514 -3.825413 ESP Fit Center 4525 is at 6.590199 -0.582841 -3.825413 ESP Fit Center 4526 is at 6.272694 -0.163602 -3.987548 ESP Fit Center 4527 is at 6.160912 0.253571 -3.987548 ESP Fit Center 4528 is at 5.855521 0.558963 -3.987548 ESP Fit Center 4529 is at 4.715783 0.253571 -3.987548 ESP Fit Center 4530 is at 4.604002 -0.163602 -3.987548 ESP Fit Center 4531 is at 6.160912 -0.580775 -3.987548 ESP Fit Center 4532 is at 5.860721 -0.163602 -4.086454 ESP Fit Center 4533 is at 5.649534 0.202184 -4.086454 ESP Fit Center 4534 is at 5.227161 0.202184 -4.086454 ESP Fit Center 4535 is at 5.015975 -0.163602 -4.086454 ESP Fit Center 4536 is at 5.227161 -0.529387 -4.086454 ESP Fit Center 4537 is at 5.649534 -0.529387 -4.086454 ESP Fit Center 4538 is at 5.438348 -0.163602 -4.119696 ESP Fit Center 4539 is at 7.504673 0.885987 2.065511 ESP Fit Center 4540 is at 7.461488 1.310659 2.065511 ESP Fit Center 4541 is at 7.333702 1.717944 2.065511 ESP Fit Center 4542 is at 7.126545 2.091169 2.065511 ESP Fit Center 4543 is at 6.848499 2.415053 2.065511 ESP Fit Center 4544 is at 6.510948 2.676338 2.065511 ESP Fit Center 4545 is at 6.127709 2.864325 2.065511 ESP Fit Center 4546 is at 5.714475 2.971319 2.065511 ESP Fit Center 4547 is at 5.288161 2.992939 2.065511 ESP Fit Center 4548 is at 4.866222 2.928300 2.065511 ESP Fit Center 4549 is at 4.465932 2.780049 2.065511 ESP Fit Center 4550 is at 4.103678 2.554255 2.065511 ESP Fit Center 4551 is at 3.794292 2.260161 2.065511 ESP Fit Center 4552 is at 7.333702 0.054031 2.065511 ESP Fit Center 4553 is at 7.461488 0.461316 2.065511 ESP Fit Center 4554 is at 7.702762 0.885987 1.699474 ESP Fit Center 4555 is at 7.663469 1.310035 1.699474 ESP Fit Center 4556 is at 7.546925 1.719642 1.699474 ESP Fit Center 4557 is at 7.357101 2.100860 1.699474 ESP Fit Center 4558 is at 7.100461 2.440708 1.699474 ESP Fit Center 4559 is at 6.785743 2.727611 1.699474 ESP Fit Center 4560 is at 6.423666 2.951799 1.699474 ESP Fit Center 4561 is at 6.026559 3.105639 1.699474 ESP Fit Center 4562 is at 5.607946 3.183892 1.699474 ESP Fit Center 4563 is at 5.182081 3.183892 1.699474 ESP Fit Center 4564 is at 4.763468 3.105639 1.699474 ESP Fit Center 4565 is at 4.366361 2.951799 1.699474 ESP Fit Center 4566 is at 4.004284 2.727611 1.699474 ESP Fit Center 4567 is at 7.100461 -0.668733 1.699474 ESP Fit Center 4568 is at 7.357101 -0.328886 1.699474 ESP Fit Center 4569 is at 7.546925 0.052332 1.699474 ESP Fit Center 4570 is at 7.663469 0.461940 1.699474 ESP Fit Center 4571 is at 7.837902 0.885987 1.305825 ESP Fit Center 4572 is at 7.800789 1.310190 1.305825 ESP Fit Center 4573 is at 7.690578 1.721504 1.305825 ESP Fit Center 4574 is at 7.510617 2.107432 1.305825 ESP Fit Center 4575 is at 7.266375 2.456246 1.305825 ESP Fit Center 4576 is at 6.965272 2.757349 1.305825 ESP Fit Center 4577 is at 6.616458 3.001591 1.305825 ESP Fit Center 4578 is at 6.230531 3.181552 1.305825 ESP Fit Center 4579 is at 5.819217 3.291763 1.305825 ESP Fit Center 4580 is at 5.395014 3.328876 1.305825 ESP Fit Center 4581 is at 4.970810 3.291763 1.305825 ESP Fit Center 4582 is at 4.559496 3.181552 1.305825 ESP Fit Center 4583 is at 7.510617 -0.335457 1.305825 ESP Fit Center 4584 is at 7.690578 0.050470 1.305825 ESP Fit Center 4585 is at 7.800789 0.461784 1.305825 ESP Fit Center 4586 is at 7.906407 0.885987 0.895301 ESP Fit Center 4587 is at 7.870282 1.310415 0.895301 ESP Fit Center 4588 is at 7.762949 1.722632 0.895301 ESP Fit Center 4589 is at 7.587495 2.110781 0.895301 ESP Fit Center 4590 is at 7.348967 2.463695 0.895301 ESP Fit Center 4591 is at 7.054227 2.771220 0.895301 ESP Fit Center 4592 is at 6.711755 3.024512 0.895301 ESP Fit Center 4593 is at 6.331403 3.216281 0.895301 ESP Fit Center 4594 is at 5.924112 3.341013 0.895301 ESP Fit Center 4595 is at 5.501600 3.395117 0.895301 ESP Fit Center 4596 is at 5.076022 3.377039 0.895301 ESP Fit Center 4597 is at 4.659621 3.287298 0.895301 ESP Fit Center 4598 is at 7.587495 -0.338806 0.895301 ESP Fit Center 4599 is at 7.762949 0.049342 0.895301 ESP Fit Center 4600 is at 7.870282 0.461560 0.895301 ESP Fit Center 4601 is at 7.906407 0.885987 0.479101 ESP Fit Center 4602 is at 7.870282 1.310415 0.479101 ESP Fit Center 4603 is at 7.762949 1.722632 0.479101 ESP Fit Center 4604 is at 7.587495 2.110781 0.479101 ESP Fit Center 4605 is at 7.348967 2.463695 0.479101 ESP Fit Center 4606 is at 7.054227 2.771220 0.479101 ESP Fit Center 4607 is at 6.711755 3.024512 0.479101 ESP Fit Center 4608 is at 6.331403 3.216281 0.479101 ESP Fit Center 4609 is at 5.924112 3.341013 0.479101 ESP Fit Center 4610 is at 5.501600 3.395117 0.479101 ESP Fit Center 4611 is at 5.076022 3.377039 0.479101 ESP Fit Center 4612 is at 4.659621 3.287298 0.479101 ESP Fit Center 4613 is at 7.762949 0.049342 0.479101 ESP Fit Center 4614 is at 7.870282 0.461560 0.479101 ESP Fit Center 4615 is at 7.837902 0.885987 0.068578 ESP Fit Center 4616 is at 7.800789 1.310190 0.068578 ESP Fit Center 4617 is at 7.690578 1.721504 0.068578 ESP Fit Center 4618 is at 7.510617 2.107432 0.068578 ESP Fit Center 4619 is at 7.266375 2.456246 0.068578 ESP Fit Center 4620 is at 6.965272 2.757349 0.068578 ESP Fit Center 4621 is at 6.616458 3.001591 0.068578 ESP Fit Center 4622 is at 6.230531 3.181552 0.068578 ESP Fit Center 4623 is at 5.819217 3.291763 0.068578 ESP Fit Center 4624 is at 5.395014 3.328876 0.068578 ESP Fit Center 4625 is at 4.970810 3.291763 0.068578 ESP Fit Center 4626 is at 7.546925 1.719642 -0.325071 ESP Fit Center 4627 is at 7.357101 2.100860 -0.325071 ESP Fit Center 4628 is at 7.100461 2.440708 -0.325071 ESP Fit Center 4629 is at 6.785743 2.727611 -0.325071 ESP Fit Center 4630 is at 6.423666 2.951799 -0.325071 ESP Fit Center 4631 is at 6.026559 3.105639 -0.325071 ESP Fit Center 4632 is at 5.607946 3.183892 -0.325071 ESP Fit Center 4633 is at 5.182081 3.183892 -0.325071 ESP Fit Center 4634 is at 7.126545 2.091169 -0.691108 ESP Fit Center 4635 is at 6.848499 2.415053 -0.691108 ESP Fit Center 4636 is at 6.510948 2.676338 -0.691108 ESP Fit Center 4637 is at 6.127709 2.864325 -0.691108 ESP Fit Center 4638 is at 5.714475 2.971319 -0.691108 ESP Fit Center 4639 is at 5.288161 2.992939 -0.691108 ESP Fit Center 4640 is at 6.502160 2.373143 -1.019548 ESP Fit Center 4641 is at 6.129355 2.588382 -1.019548 ESP Fit Center 4642 is at 5.716962 2.711845 -1.019548 ESP Fit Center 4643 is at 5.287212 2.736875 -1.019548 ESP Fit Center 4644 is at 1.541030 -1.673005 2.942114 ESP Fit Center 4645 is at 1.963403 -1.673005 2.908872 ESP Fit Center 4646 is at 1.752216 -1.307219 2.908872 ESP Fit Center 4647 is at 1.329843 -1.307219 2.908872 ESP Fit Center 4648 is at 1.118657 -1.673005 2.908872 ESP Fit Center 4649 is at 1.329843 -2.038791 2.908872 ESP Fit Center 4650 is at 1.752216 -2.038791 2.908872 ESP Fit Center 4651 is at 2.263594 -1.255832 2.809966 ESP Fit Center 4652 is at 1.958203 -0.950440 2.809966 ESP Fit Center 4653 is at 1.541030 -0.838659 2.809966 ESP Fit Center 4654 is at 1.123857 -0.950440 2.809966 ESP Fit Center 4655 is at 0.818465 -1.255832 2.809966 ESP Fit Center 4656 is at 0.706684 -1.673005 2.809966 ESP Fit Center 4657 is at 0.818465 -2.090178 2.809966 ESP Fit Center 4658 is at 1.123857 -2.395570 2.809966 ESP Fit Center 4659 is at 1.541030 -2.507351 2.809966 ESP Fit Center 4660 is at 1.958203 -2.395570 2.809966 ESP Fit Center 4661 is at 2.263594 -2.090178 2.809966 ESP Fit Center 4662 is at 2.153917 -0.611453 2.647831 ESP Fit Center 4663 is at 0.315255 -1.673005 2.647831 ESP Fit Center 4664 is at 0.389179 -2.092245 2.647831 ESP Fit Center 4665 is at 0.602032 -2.460918 2.647831 ESP Fit Center 4666 is at 0.928143 -2.734557 2.647831 ESP Fit Center 4667 is at 1.328176 -2.880157 2.647831 ESP Fit Center 4668 is at 1.753883 -2.880157 2.647831 ESP Fit Center 4669 is at 2.153917 -2.734557 2.647831 ESP Fit Center 4670 is at 0.166630 -2.466515 2.426460 ESP Fit Center 4671 is at 0.418837 -2.795198 2.426460 ESP Fit Center 4672 is at 0.747520 -3.047405 2.426460 ESP Fit Center 4673 is at 1.130279 -3.205949 2.426460 ESP Fit Center 4674 is at 1.541030 -3.260025 2.426460 ESP Fit Center 4675 is at 1.951781 -3.205949 2.426460 ESP Fit Center 4676 is at 2.334540 -3.047405 2.426460 ESP Fit Center 4677 is at -0.179090 -2.501371 2.151302 ESP Fit Center 4678 is at 0.048366 -2.863365 2.151302 ESP Fit Center 4679 is at 0.350670 -3.165669 2.151302 ESP Fit Center 4680 is at 0.712664 -3.393124 2.151302 ESP Fit Center 4681 is at 1.116195 -3.534326 2.151302 ESP Fit Center 4682 is at 1.541030 -3.582194 2.151302 ESP Fit Center 4683 is at 1.965864 -3.534326 2.151302 ESP Fit Center 4684 is at -0.175982 -3.023278 1.829134 ESP Fit Center 4685 is at 0.110587 -3.323824 1.829134 ESP Fit Center 4686 is at 0.448857 -3.564704 1.829134 ESP Fit Center 4687 is at 0.826600 -3.737214 1.829134 ESP Fit Center 4688 is at 1.230165 -3.835118 1.829134 ESP Fit Center 4689 is at 1.644965 -3.854877 1.829134 ESP Fit Center 4690 is at 2.056009 -3.795778 1.829134 ESP Fit Center 4691 is at -0.005336 -3.515892 1.467888 ESP Fit Center 4692 is at 0.338171 -3.756418 1.467888 ESP Fit Center 4693 is at 0.718226 -3.933640 1.467888 ESP Fit Center 4694 is at 1.123281 -4.042175 1.467888 ESP Fit Center 4695 is at 1.541030 -4.078723 1.467888 ESP Fit Center 4696 is at 1.958778 -4.042175 1.467888 ESP Fit Center 4697 is at -0.198130 -3.562236 1.076460 ESP Fit Center 4698 is at 0.136547 -3.822725 1.076460 ESP Fit Center 4699 is at 0.509535 -4.024576 1.076460 ESP Fit Center 4700 is at 0.910659 -4.162282 1.076460 ESP Fit Center 4701 is at 1.328978 -4.232087 1.076460 ESP Fit Center 4702 is at 1.753081 -4.232087 1.076460 ESP Fit Center 4703 is at -0.026452 -3.830458 0.664487 ESP Fit Center 4704 is at 0.330347 -4.049104 0.664487 ESP Fit Center 4705 is at 0.716956 -4.209243 0.664487 ESP Fit Center 4706 is at 1.123857 -4.306932 0.664487 ESP Fit Center 4707 is at 1.541030 -4.339764 0.664487 ESP Fit Center 4708 is at -0.255350 -3.688699 0.242114 ESP Fit Center 4709 is at 0.073397 -3.939292 0.242114 ESP Fit Center 4710 is at 0.436544 -4.136765 0.242114 ESP Fit Center 4711 is at 0.825580 -4.276490 0.242114 ESP Fit Center 4712 is at 1.231384 -4.355191 0.242114 ESP Fit Center 4713 is at 1.644447 -4.371024 0.242114 ESP Fit Center 4714 is at -0.026452 -3.830458 -0.180259 ESP Fit Center 4715 is at 0.330347 -4.049104 -0.180259 ESP Fit Center 4716 is at 0.716956 -4.209243 -0.180259 ESP Fit Center 4717 is at 1.123857 -4.306932 -0.180259 ESP Fit Center 4718 is at 1.541030 -4.339764 -0.180259 ESP Fit Center 4719 is at -0.198130 -3.562236 -0.592232 ESP Fit Center 4720 is at 0.136547 -3.822725 -0.592232 ESP Fit Center 4721 is at 0.509535 -4.024576 -0.592232 ESP Fit Center 4722 is at 0.910659 -4.162282 -0.592232 ESP Fit Center 4723 is at 1.328978 -4.232087 -0.592232 ESP Fit Center 4724 is at 1.753081 -4.232087 -0.592232 ESP Fit Center 4725 is at -0.301857 -3.219371 -0.983661 ESP Fit Center 4726 is at -0.005336 -3.515892 -0.983661 ESP Fit Center 4727 is at 0.338171 -3.756418 -0.983661 ESP Fit Center 4728 is at 0.718226 -3.933640 -0.983661 ESP Fit Center 4729 is at 1.123281 -4.042175 -0.983661 ESP Fit Center 4730 is at 1.541030 -4.078723 -0.983661 ESP Fit Center 4731 is at -0.175982 -3.023278 -1.344907 ESP Fit Center 4732 is at 0.110587 -3.323824 -1.344907 ESP Fit Center 4733 is at 0.448857 -3.564704 -1.344907 ESP Fit Center 4734 is at 0.826600 -3.737214 -1.344907 ESP Fit Center 4735 is at 1.230165 -3.835118 -1.344907 ESP Fit Center 4736 is at 1.644965 -3.854877 -1.344907 ESP Fit Center 4737 is at 0.048366 -2.863365 -1.667075 ESP Fit Center 4738 is at 0.350670 -3.165669 -1.667075 ESP Fit Center 4739 is at 0.712664 -3.393124 -1.667075 ESP Fit Center 4740 is at 1.116195 -3.534326 -1.667075 ESP Fit Center 4741 is at 1.541030 -3.582194 -1.667075 ESP Fit Center 4742 is at 1.965864 -3.534326 -1.667075 ESP Fit Center 4743 is at 0.166630 -2.466515 -1.942232 ESP Fit Center 4744 is at 0.418837 -2.795198 -1.942232 ESP Fit Center 4745 is at 0.747520 -3.047405 -1.942232 ESP Fit Center 4746 is at 1.130279 -3.205949 -1.942232 ESP Fit Center 4747 is at 1.541030 -3.260025 -1.942232 ESP Fit Center 4748 is at 1.951781 -3.205949 -1.942232 ESP Fit Center 4749 is at 0.389179 -2.092245 -2.163604 ESP Fit Center 4750 is at 0.602032 -2.460918 -2.163604 ESP Fit Center 4751 is at 0.928143 -2.734557 -2.163604 ESP Fit Center 4752 is at 1.328176 -2.880157 -2.163604 ESP Fit Center 4753 is at 1.753883 -2.880157 -2.163604 ESP Fit Center 4754 is at 2.153917 -2.734557 -2.163604 ESP Fit Center 4755 is at 1.958203 -0.950440 -2.325739 ESP Fit Center 4756 is at 0.818465 -2.090178 -2.325739 ESP Fit Center 4757 is at 1.123857 -2.395570 -2.325739 ESP Fit Center 4758 is at 1.541030 -2.507351 -2.325739 ESP Fit Center 4759 is at 1.958203 -2.395570 -2.325739 ESP Fit Center 4760 is at 1.963403 -1.673005 -2.424645 ESP Fit Center 4761 is at 1.752216 -1.307219 -2.424645 ESP Fit Center 4762 is at 1.329843 -1.307219 -2.424645 ESP Fit Center 4763 is at 1.118657 -1.673005 -2.424645 ESP Fit Center 4764 is at 1.329843 -2.038791 -2.424645 ESP Fit Center 4765 is at 1.752216 -2.038791 -2.424645 ESP Fit Center 4766 is at 1.541030 -1.673005 -2.457886 ESP Fit Center 4767 is at 1.409722 0.709632 2.685871 ESP Fit Center 4768 is at 1.832095 0.709632 2.652630 ESP Fit Center 4769 is at 1.620909 1.075418 2.652630 ESP Fit Center 4770 is at 1.198536 1.075418 2.652630 ESP Fit Center 4771 is at 0.987349 0.709632 2.652630 ESP Fit Center 4772 is at 1.198536 0.343846 2.652630 ESP Fit Center 4773 is at 1.620909 0.343846 2.652630 ESP Fit Center 4774 is at 1.826895 1.432197 2.553724 ESP Fit Center 4775 is at 1.409722 1.543978 2.553724 ESP Fit Center 4776 is at 0.992549 1.432197 2.553724 ESP Fit Center 4777 is at 0.687158 1.126805 2.553724 ESP Fit Center 4778 is at 0.575377 0.709632 2.553724 ESP Fit Center 4779 is at 2.022610 1.771184 2.391589 ESP Fit Center 4780 is at 1.622576 1.916784 2.391589 ESP Fit Center 4781 is at 1.196869 1.916784 2.391589 ESP Fit Center 4782 is at 0.796835 1.771184 2.391589 ESP Fit Center 4783 is at 0.470725 1.497545 2.391589 ESP Fit Center 4784 is at 1.820473 2.242576 2.170217 ESP Fit Center 4785 is at 0.183948 0.709632 -2.419846 ESP Fit Center 4786 is at 0.257871 0.290392 -2.419846 ESP Fit Center 4787 is at 2.022610 -0.351920 -2.419846 ESP Fit Center 4788 is at 1.826895 1.432197 -2.581981 ESP Fit Center 4789 is at 1.409722 1.543978 -2.581981 ESP Fit Center 4790 is at 0.687158 1.126805 -2.581981 ESP Fit Center 4791 is at 0.575377 0.709632 -2.581981 ESP Fit Center 4792 is at 0.687158 0.292459 -2.581981 ESP Fit Center 4793 is at 0.992549 -0.012933 -2.581981 ESP Fit Center 4794 is at 1.409722 -0.124714 -2.581981 ESP Fit Center 4795 is at 1.826895 -0.012933 -2.581981 ESP Fit Center 4796 is at 1.832095 0.709632 -2.680887 ESP Fit Center 4797 is at 1.620909 1.075418 -2.680887 ESP Fit Center 4798 is at 1.198536 1.075418 -2.680887 ESP Fit Center 4799 is at 0.987349 0.709632 -2.680887 ESP Fit Center 4800 is at 1.198536 0.343846 -2.680887 ESP Fit Center 4801 is at 1.620909 0.343846 -2.680887 ESP Fit Center 4802 is at 1.409722 0.709632 -2.714129 ESP Fit Center 4803 is at 2.737027 0.780496 2.674412 ESP Fit Center 4804 is at 3.159400 0.780496 2.641171 ESP Fit Center 4805 is at 2.948213 1.146282 2.641171 ESP Fit Center 4806 is at 2.525840 1.146282 2.641171 ESP Fit Center 4807 is at 2.314654 0.780496 2.641171 ESP Fit Center 4808 is at 2.525840 0.414710 2.641171 ESP Fit Center 4809 is at 2.948213 0.414710 2.641171 ESP Fit Center 4810 is at 3.154200 1.503061 2.542265 ESP Fit Center 4811 is at 2.737027 1.614842 2.542265 ESP Fit Center 4812 is at 2.319854 1.503061 2.542265 ESP Fit Center 4813 is at 2.319854 0.057931 2.542265 ESP Fit Center 4814 is at 3.349914 1.842048 2.380130 ESP Fit Center 4815 is at 2.949880 1.987648 2.380130 ESP Fit Center 4816 is at 2.524173 1.987648 2.380130 ESP Fit Center 4817 is at 2.124139 1.842048 2.380130 ESP Fit Center 4818 is at 3.530537 2.154896 2.158758 ESP Fit Center 4819 is at 3.147778 2.313440 2.158758 ESP Fit Center 4820 is at 2.737027 2.367516 2.158758 ESP Fit Center 4821 is at 2.326276 2.313440 2.158758 ESP Fit Center 4822 is at 3.565392 2.500615 1.883601 ESP Fit Center 4823 is at 3.161861 2.641817 1.883601 ESP Fit Center 4824 is at 2.737027 2.689684 1.883601 ESP Fit Center 4825 is at 2.312192 2.641817 1.883601 ESP Fit Center 4826 is at 2.426162 2.942608 1.561433 ESP Fit Center 4827 is at 2.319278 3.149665 1.200187 ESP Fit Center 4828 is at 2.312192 2.641817 -1.934776 ESP Fit Center 4829 is at 3.147778 2.313440 -2.209933 ESP Fit Center 4830 is at 2.737027 2.367516 -2.209933 ESP Fit Center 4831 is at 2.326276 2.313440 -2.209933 ESP Fit Center 4832 is at 2.949880 1.987648 -2.431305 ESP Fit Center 4833 is at 2.524173 1.987648 -2.431305 ESP Fit Center 4834 is at 2.124139 1.842048 -2.431305 ESP Fit Center 4835 is at 2.124139 -0.281056 -2.431305 ESP Fit Center 4836 is at 2.524173 -0.426656 -2.431305 ESP Fit Center 4837 is at 3.154200 1.503061 -2.593440 ESP Fit Center 4838 is at 2.737027 1.614842 -2.593440 ESP Fit Center 4839 is at 2.319854 1.503061 -2.593440 ESP Fit Center 4840 is at 2.319854 0.057931 -2.593440 ESP Fit Center 4841 is at 2.737027 -0.053850 -2.593440 ESP Fit Center 4842 is at 2.948213 1.146282 -2.692346 ESP Fit Center 4843 is at 2.525840 1.146282 -2.692346 ESP Fit Center 4844 is at 2.314654 0.780496 -2.692346 ESP Fit Center 4845 is at 2.525840 0.414710 -2.692346 ESP Fit Center 4846 is at 2.948213 0.414710 -2.692346 ESP Fit Center 4847 is at 2.737027 0.780496 -2.725588 ESP Fit Center 4848 is at 3.494781 -0.351041 2.800452 ESP Fit Center 4849 is at 3.283594 0.014745 2.767210 ESP Fit Center 4850 is at 3.072408 -0.351041 2.767210 ESP Fit Center 4851 is at 3.283594 -0.716826 2.767210 ESP Fit Center 4852 is at 3.705967 -0.716826 2.767210 ESP Fit Center 4853 is at 3.077608 0.371524 2.668304 ESP Fit Center 4854 is at 2.772216 0.066132 2.668304 ESP Fit Center 4855 is at 2.660435 -0.351041 2.668304 ESP Fit Center 4856 is at 3.911954 -1.073605 2.668304 ESP Fit Center 4857 is at 2.269006 -0.351041 2.506170 ESP Fit Center 4858 is at 2.772216 -0.768213 -2.467401 ESP Fit Center 4859 is at 2.907486 -1.616052 2.890235 ESP Fit Center 4860 is at 3.329859 -1.616052 2.856993 ESP Fit Center 4861 is at 3.118672 -1.250267 2.856993 ESP Fit Center 4862 is at 2.696299 -1.250267 2.856993 ESP Fit Center 4863 is at 2.485113 -1.616052 2.856993 ESP Fit Center 4864 is at 2.696299 -1.981838 2.856993 ESP Fit Center 4865 is at 3.118672 -1.981838 2.856993 ESP Fit Center 4866 is at 3.741832 -1.616052 2.758088 ESP Fit Center 4867 is at 3.630051 -1.198879 2.758088 ESP Fit Center 4868 is at 3.324659 -0.893488 2.758088 ESP Fit Center 4869 is at 2.907486 -0.781706 2.758088 ESP Fit Center 4870 is at 2.490313 -0.893488 2.758088 ESP Fit Center 4871 is at 2.490313 -2.338617 2.758088 ESP Fit Center 4872 is at 2.907486 -2.450398 2.758088 ESP Fit Center 4873 is at 3.324659 -2.338617 2.758088 ESP Fit Center 4874 is at 3.630051 -2.033225 2.758088 ESP Fit Center 4875 is at 4.133260 -1.616052 2.595953 ESP Fit Center 4876 is at 2.294599 -0.554501 2.595953 ESP Fit Center 4877 is at 2.694632 -2.823204 2.595953 ESP Fit Center 4878 is at 2.496735 -3.148996 -1.994111 ESP Fit Center 4879 is at 2.294599 -2.677604 -2.215483 ESP Fit Center 4880 is at 2.694632 -2.823204 -2.215483 ESP Fit Center 4881 is at 2.490313 -0.893488 -2.377618 ESP Fit Center 4882 is at 2.184921 -1.198879 -2.377618 ESP Fit Center 4883 is at 2.184921 -2.033225 -2.377618 ESP Fit Center 4884 is at 2.490313 -2.338617 -2.377618 ESP Fit Center 4885 is at 2.907486 -2.450398 -2.377618 ESP Fit Center 4886 is at 3.324659 -2.338617 -2.377618 ESP Fit Center 4887 is at 2.696299 -1.250267 -2.476524 ESP Fit Center 4888 is at 2.485113 -1.616052 -2.476524 ESP Fit Center 4889 is at 2.696299 -1.981838 -2.476524 ESP Fit Center 4890 is at 3.118672 -1.981838 -2.476524 ESP Fit Center 4891 is at 2.907486 -1.616052 -2.509765 ESP Fit Center 4892 is at 5.756998 -1.150101 2.597059 ESP Fit Center 4893 is at 4.914207 -1.150101 2.597059 ESP Fit Center 4894 is at 5.124905 -1.515040 2.597059 ESP Fit Center 4895 is at 5.546300 -1.515040 2.597059 ESP Fit Center 4896 is at 6.162199 -1.150101 2.474143 ESP Fit Center 4897 is at 4.619749 -1.563400 2.474143 ESP Fit Center 4898 is at 4.922304 -1.865955 2.474143 ESP Fit Center 4899 is at 5.335602 -1.976698 2.474143 ESP Fit Center 4900 is at 5.748901 -1.865955 2.474143 ESP Fit Center 4901 is at 6.051456 -1.563400 2.474143 ESP Fit Center 4902 is at 6.535634 -1.150101 2.274537 ESP Fit Center 4903 is at 5.127219 -2.331902 2.274537 ESP Fit Center 4904 is at 5.543986 -2.331902 2.274537 ESP Fit Center 4905 is at 5.935618 -2.189359 2.274537 ESP Fit Center 4906 is at 6.254880 -1.921467 2.274537 ESP Fit Center 4907 is at 6.463263 -1.560536 2.274537 ESP Fit Center 4908 is at 6.862953 -1.150101 2.005914 ESP Fit Center 4909 is at 5.646351 -2.645506 2.005914 ESP Fit Center 4910 is at 6.038283 -2.506214 2.005914 ESP Fit Center 4911 is at 6.378100 -2.266344 2.005914 ESP Fit Center 4912 is at 6.640600 -1.943688 2.005914 ESP Fit Center 4913 is at 6.806315 -1.562176 2.005914 ESP Fit Center 4914 is at 7.131577 -1.150101 1.678595 ESP Fit Center 4915 is at 7.083166 -0.735921 1.678595 ESP Fit Center 4916 is at 5.647470 -2.918791 1.678595 ESP Fit Center 4917 is at 6.046952 -2.799194 1.678595 ESP Fit Center 4918 is at 6.408084 -2.590694 1.678595 ESP Fit Center 4919 is at 6.711399 -2.304532 1.678595 ESP Fit Center 4920 is at 6.940544 -1.956133 1.678595 ESP Fit Center 4921 is at 7.083166 -1.564282 1.678595 ESP Fit Center 4922 is at 7.331182 -1.150101 1.305159 ESP Fit Center 4923 is at 7.287574 -0.735197 1.305159 ESP Fit Center 4924 is at 5.952270 -3.048011 1.305159 ESP Fit Center 4925 is at 6.333392 -2.878324 1.305159 ESP Fit Center 4926 is at 6.670906 -2.633106 1.305159 ESP Fit Center 4927 is at 6.950060 -2.323074 1.305159 ESP Fit Center 4928 is at 7.158655 -1.961777 1.305159 ESP Fit Center 4929 is at 7.287574 -1.565006 1.305159 ESP Fit Center 4930 is at 7.454099 -1.150101 0.899958 ESP Fit Center 4931 is at 6.146316 -3.107337 0.899958 ESP Fit Center 4932 is at 6.512576 -2.911567 0.899958 ESP Fit Center 4933 is at 6.833605 -2.648105 0.899958 ESP Fit Center 4934 is at 7.097068 -2.327075 0.899958 ESP Fit Center 4935 is at 7.292838 -1.960815 0.899958 ESP Fit Center 4936 is at 7.413392 -1.563400 0.899958 ESP Fit Center 4937 is at 7.495602 -1.150101 0.478563 ESP Fit Center 4938 is at 6.232899 -3.114907 0.478563 ESP Fit Center 4939 is at 6.588525 -2.909586 0.478563 ESP Fit Center 4940 is at 6.898868 -2.640672 0.478563 ESP Fit Center 4941 is at 7.152710 -2.317886 0.478563 ESP Fit Center 4942 is at 7.340877 -1.952892 0.478563 ESP Fit Center 4943 is at 7.456568 -1.558884 0.478563 ESP Fit Center 4944 is at 6.146316 -3.107337 0.057168 ESP Fit Center 4945 is at 6.512576 -2.911567 0.057168 ESP Fit Center 4946 is at 6.833605 -2.648105 0.057168 ESP Fit Center 4947 is at 7.097068 -2.327075 0.057168 ESP Fit Center 4948 is at 7.292838 -1.960815 0.057168 ESP Fit Center 4949 is at 7.413392 -1.563400 0.057168 ESP Fit Center 4950 is at 6.333392 -2.878324 -0.348033 ESP Fit Center 4951 is at 6.670906 -2.633106 -0.348033 ESP Fit Center 4952 is at 6.950060 -2.323074 -0.348033 ESP Fit Center 4953 is at 7.158655 -1.961777 -0.348033 ESP Fit Center 4954 is at 6.046952 -2.799194 -0.721469 ESP Fit Center 4955 is at 6.408084 -2.590694 -0.721469 ESP Fit Center 4956 is at 7.720623 -0.118911 0.354305 ESP Fit Center 4957 is at 7.648252 -0.529346 0.354305 ESP Fit Center 4958 is at 8.047942 -0.118911 0.085681 ESP Fit Center 4959 is at 7.991303 0.293163 0.085681 ESP Fit Center 4960 is at 7.563089 -1.235154 0.085681 ESP Fit Center 4961 is at 7.825589 -0.912498 0.085681 ESP Fit Center 4962 is at 7.991303 -0.530986 0.085681 ESP Fit Center 4963 is at 8.316565 -0.118911 -0.241638 ESP Fit Center 4964 is at 8.268155 0.295269 -0.241638 ESP Fit Center 4965 is at 8.125532 0.687120 -0.241638 ESP Fit Center 4966 is at 7.896387 1.035519 -0.241638 ESP Fit Center 4967 is at 7.593072 -1.559504 -0.241638 ESP Fit Center 4968 is at 7.896387 -1.273341 -0.241638 ESP Fit Center 4969 is at 8.125532 -0.924943 -0.241638 ESP Fit Center 4970 is at 8.268155 -0.533092 -0.241638 ESP Fit Center 4971 is at 8.516171 -0.118911 -0.615074 ESP Fit Center 4972 is at 8.472562 0.295993 -0.615074 ESP Fit Center 4973 is at 8.343644 0.692764 -0.615074 ESP Fit Center 4974 is at 8.135049 1.054061 -0.615074 ESP Fit Center 4975 is at 7.855894 1.364093 -0.615074 ESP Fit Center 4976 is at 7.518381 1.609311 -0.615074 ESP Fit Center 4977 is at 7.518381 -1.847134 -0.615074 ESP Fit Center 4978 is at 7.855894 -1.601916 -0.615074 ESP Fit Center 4979 is at 8.135049 -1.291884 -0.615074 ESP Fit Center 4980 is at 8.343644 -0.930587 -0.615074 ESP Fit Center 4981 is at 8.472562 -0.533816 -0.615074 ESP Fit Center 4982 is at 8.639087 -0.118911 -1.020275 ESP Fit Center 4983 is at 8.598381 0.294387 -1.020275 ESP Fit Center 4984 is at 8.477826 0.691802 -1.020275 ESP Fit Center 4985 is at 8.282056 1.058062 -1.020275 ESP Fit Center 4986 is at 8.018594 1.379092 -1.020275 ESP Fit Center 4987 is at 7.697564 1.642554 -1.020275 ESP Fit Center 4988 is at 7.331304 1.838324 -1.020275 ESP Fit Center 4989 is at 7.331304 -2.076147 -1.020275 ESP Fit Center 4990 is at 7.697564 -1.880377 -1.020275 ESP Fit Center 4991 is at 8.018594 -1.616914 -1.020275 ESP Fit Center 4992 is at 8.282056 -1.295885 -1.020275 ESP Fit Center 4993 is at 8.477826 -0.929625 -1.020275 ESP Fit Center 4994 is at 8.598381 -0.532209 -1.020275 ESP Fit Center 4995 is at 8.680591 -0.118911 -1.441670 ESP Fit Center 4996 is at 8.641557 0.289871 -1.441670 ESP Fit Center 4997 is at 8.525866 0.683880 -1.441670 ESP Fit Center 4998 is at 8.337699 1.048873 -1.441670 ESP Fit Center 4999 is at 8.083856 1.371659 -1.441670 ESP Fit Center 5000 is at 7.773514 1.640573 -1.441670 ESP Fit Center 5001 is at 7.417887 1.845894 -1.441670 ESP Fit Center 5002 is at 7.417887 -2.083716 -1.441670 ESP Fit Center 5003 is at 7.773514 -1.878395 -1.441670 ESP Fit Center 5004 is at 8.083856 -1.609482 -1.441670 ESP Fit Center 5005 is at 8.337699 -1.286695 -1.441670 ESP Fit Center 5006 is at 8.525866 -0.921702 -1.441670 ESP Fit Center 5007 is at 8.641557 -0.527694 -1.441670 ESP Fit Center 5008 is at 8.639087 -0.118911 -1.863065 ESP Fit Center 5009 is at 8.598381 0.294387 -1.863065 ESP Fit Center 5010 is at 8.477826 0.691802 -1.863065 ESP Fit Center 5011 is at 8.282056 1.058062 -1.863065 ESP Fit Center 5012 is at 8.018594 1.379092 -1.863065 ESP Fit Center 5013 is at 7.697564 1.642554 -1.863065 ESP Fit Center 5014 is at 7.331304 1.838324 -1.863065 ESP Fit Center 5015 is at 7.331304 -2.076147 -1.863065 ESP Fit Center 5016 is at 7.697564 -1.880377 -1.863065 ESP Fit Center 5017 is at 8.018594 -1.616914 -1.863065 ESP Fit Center 5018 is at 8.282056 -1.295885 -1.863065 ESP Fit Center 5019 is at 8.477826 -0.929625 -1.863065 ESP Fit Center 5020 is at 8.598381 -0.532209 -1.863065 ESP Fit Center 5021 is at 8.516171 -0.118911 -2.268266 ESP Fit Center 5022 is at 8.472562 0.295993 -2.268266 ESP Fit Center 5023 is at 8.343644 0.692764 -2.268266 ESP Fit Center 5024 is at 8.135049 1.054061 -2.268266 ESP Fit Center 5025 is at 7.855894 1.364093 -2.268266 ESP Fit Center 5026 is at 7.518381 1.609311 -2.268266 ESP Fit Center 5027 is at 7.137259 1.778998 -2.268266 ESP Fit Center 5028 is at 7.518381 -1.847134 -2.268266 ESP Fit Center 5029 is at 7.855894 -1.601916 -2.268266 ESP Fit Center 5030 is at 8.135049 -1.291884 -2.268266 ESP Fit Center 5031 is at 8.343644 -0.930587 -2.268266 ESP Fit Center 5032 is at 8.472562 -0.533816 -2.268266 ESP Fit Center 5033 is at 8.316565 -0.118911 -2.641701 ESP Fit Center 5034 is at 8.268155 0.295269 -2.641701 ESP Fit Center 5035 is at 8.125532 0.687120 -2.641701 ESP Fit Center 5036 is at 7.896387 1.035519 -2.641701 ESP Fit Center 5037 is at 7.593072 1.321681 -2.641701 ESP Fit Center 5038 is at 7.231940 1.530181 -2.641701 ESP Fit Center 5039 is at 7.593072 -1.559504 -2.641701 ESP Fit Center 5040 is at 7.896387 -1.273341 -2.641701 ESP Fit Center 5041 is at 8.125532 -0.924943 -2.641701 ESP Fit Center 5042 is at 8.268155 -0.533092 -2.641701 ESP Fit Center 5043 is at 8.047942 -0.118911 -2.969020 ESP Fit Center 5044 is at 7.991303 0.293163 -2.969020 ESP Fit Center 5045 is at 7.825589 0.674676 -2.969020 ESP Fit Center 5046 is at 7.563089 0.997331 -2.969020 ESP Fit Center 5047 is at 7.223272 1.237201 -2.969020 ESP Fit Center 5048 is at 7.223272 -1.475023 -2.969020 ESP Fit Center 5049 is at 7.563089 -1.235154 -2.969020 ESP Fit Center 5050 is at 7.825589 -0.912498 -2.969020 ESP Fit Center 5051 is at 7.991303 -0.530986 -2.969020 ESP Fit Center 5052 is at 7.720623 -0.118911 -3.237644 ESP Fit Center 5053 is at 7.648252 0.291524 -3.237644 ESP Fit Center 5054 is at 7.439869 0.652454 -3.237644 ESP Fit Center 5055 is at 7.120607 0.920347 -3.237644 ESP Fit Center 5056 is at 7.439869 -0.890277 -3.237644 ESP Fit Center 5057 is at 7.648252 -0.529346 -3.237644 ESP Fit Center 5058 is at 7.347187 -0.118911 -3.437250 ESP Fit Center 5059 is at 7.236444 0.294387 -3.437250 ESP Fit Center 5060 is at 7.236444 -0.532209 -3.437250 ESP Fit Center 5061 is at 5.725514 -2.932883 -1.145105 ESP Fit Center 5062 is at 5.522144 -3.112764 -1.550306 ESP Fit Center 5063 is at 5.919560 -2.992209 -1.550306 ESP Fit Center 5064 is at 6.285820 -2.796439 -1.550306 ESP Fit Center 5065 is at 4.801446 -3.172988 -1.971701 ESP Fit Center 5066 is at 5.211623 -3.192527 -1.971701 ESP Fit Center 5067 is at 5.618086 -3.134087 -1.971701 ESP Fit Center 5068 is at 6.006143 -2.999779 -1.971701 ESP Fit Center 5069 is at 6.361769 -2.794458 -1.971701 ESP Fit Center 5070 is at 6.672112 -2.525544 -1.971701 ESP Fit Center 5071 is at 3.610843 -2.532977 -2.393096 ESP Fit Center 5072 is at 3.931873 -2.796439 -2.393096 ESP Fit Center 5073 is at 4.298133 -2.992209 -2.393096 ESP Fit Center 5074 is at 4.695548 -3.112764 -2.393096 ESP Fit Center 5075 is at 5.108846 -3.153470 -2.393096 ESP Fit Center 5076 is at 5.522144 -3.112764 -2.393096 ESP Fit Center 5077 is at 5.919560 -2.992209 -2.393096 ESP Fit Center 5078 is at 6.285820 -2.796439 -2.393096 ESP Fit Center 5079 is at 6.606849 -2.532977 -2.393096 ESP Fit Center 5080 is at 3.156875 -0.620069 -2.798297 ESP Fit Center 5081 is at 3.113267 -1.034974 -2.798297 ESP Fit Center 5082 is at 3.156875 -1.449878 -2.798297 ESP Fit Center 5083 is at 3.285793 -1.846649 -2.798297 ESP Fit Center 5084 is at 3.494388 -2.207946 -2.798297 ESP Fit Center 5085 is at 3.773543 -2.517978 -2.798297 ESP Fit Center 5086 is at 4.111056 -2.763196 -2.798297 ESP Fit Center 5087 is at 4.492178 -2.932883 -2.798297 ESP Fit Center 5088 is at 4.900251 -3.019621 -2.798297 ESP Fit Center 5089 is at 5.317441 -3.019621 -2.798297 ESP Fit Center 5090 is at 5.725514 -2.932883 -2.798297 ESP Fit Center 5091 is at 6.106636 -2.763196 -2.798297 ESP Fit Center 5092 is at 6.444150 -2.517978 -2.798297 ESP Fit Center 5093 is at 6.723304 -2.207946 -2.798297 ESP Fit Center 5094 is at 3.325016 -0.826474 -3.171733 ESP Fit Center 5095 is at 3.325016 -1.243474 -3.171733 ESP Fit Center 5096 is at 3.421182 -1.649233 -3.171733 ESP Fit Center 5097 is at 3.608332 -2.021878 -3.171733 ESP Fit Center 5098 is at 3.876374 -2.341318 -3.171733 ESP Fit Center 5099 is at 4.210859 -2.590333 -3.171733 ESP Fit Center 5100 is at 4.593755 -2.755498 -3.171733 ESP Fit Center 5101 is at 5.004420 -2.827909 -3.171733 ESP Fit Center 5102 is at 5.420714 -2.803663 -3.171733 ESP Fit Center 5103 is at 5.820195 -2.684066 -3.171733 ESP Fit Center 5104 is at 6.181328 -2.475566 -3.171733 ESP Fit Center 5105 is at 6.484642 -2.189404 -3.171733 ESP Fit Center 5106 is at 6.713788 -1.841005 -3.171733 ESP Fit Center 5107 is at 3.707943 -0.426475 -3.499052 ESP Fit Center 5108 is at 3.595721 -0.826999 -3.499052 ESP Fit Center 5109 is at 3.595721 -1.242948 -3.499052 ESP Fit Center 5110 is at 3.707943 -1.643472 -3.499052 ESP Fit Center 5111 is at 3.924063 -1.998866 -3.499052 ESP Fit Center 5112 is at 4.228053 -2.282773 -3.499052 ESP Fit Center 5113 is at 4.597368 -2.474136 -3.499052 ESP Fit Center 5114 is at 5.004616 -2.558764 -3.499052 ESP Fit Center 5115 is at 5.419595 -2.530378 -3.499052 ESP Fit Center 5116 is at 5.811527 -2.391086 -3.499052 ESP Fit Center 5117 is at 6.151344 -2.151216 -3.499052 ESP Fit Center 5118 is at 6.413844 -1.828561 -3.499052 ESP Fit Center 5119 is at 3.981185 -0.624539 -3.767675 ESP Fit Center 5120 is at 3.908815 -1.034974 -3.767675 ESP Fit Center 5121 is at 3.981185 -1.445409 -3.767675 ESP Fit Center 5122 is at 4.189569 -1.806339 -3.767675 ESP Fit Center 5123 is at 4.508830 -2.074232 -3.767675 ESP Fit Center 5124 is at 4.900463 -2.216774 -3.767675 ESP Fit Center 5125 is at 5.317230 -2.216774 -3.767675 ESP Fit Center 5126 is at 5.708862 -2.074232 -3.767675 ESP Fit Center 5127 is at 6.028124 -1.806339 -3.767675 ESP Fit Center 5128 is at 6.236507 -1.445409 -3.767675 ESP Fit Center 5129 is at 5.935443 -1.034974 -3.967281 ESP Fit Center 5130 is at 4.392993 -0.621676 -3.967281 ESP Fit Center 5131 is at 4.282250 -1.034974 -3.967281 ESP Fit Center 5132 is at 4.392993 -1.448272 -3.967281 ESP Fit Center 5133 is at 4.695548 -1.750827 -3.967281 ESP Fit Center 5134 is at 5.108846 -1.861570 -3.967281 ESP Fit Center 5135 is at 5.522144 -1.750827 -3.967281 ESP Fit Center 5136 is at 5.824700 -1.448272 -3.967281 ESP Fit Center 5137 is at 5.530241 -1.034974 -4.090197 ESP Fit Center 5138 is at 5.319544 -0.670035 -4.090197 ESP Fit Center 5139 is at 4.898149 -0.670035 -4.090197 ESP Fit Center 5140 is at 4.687451 -1.034974 -4.090197 ESP Fit Center 5141 is at 4.898149 -1.399912 -4.090197 ESP Fit Center 5142 is at 5.319544 -1.399912 -4.090197 ESP Fit Center 5143 is at 5.108846 -1.034974 -4.131701 ESP Fit Center 5144 is at 5.257403 2.713782 -1.071046 ESP Fit Center 5145 is at 6.225782 2.490599 -1.476248 ESP Fit Center 5146 is at 5.859522 2.686369 -1.476248 ESP Fit Center 5147 is at 5.462106 2.806924 -1.476248 ESP Fit Center 5148 is at 5.048808 2.847630 -1.476248 ESP Fit Center 5149 is at 4.635510 2.806924 -1.476248 ESP Fit Center 5150 is at 6.301731 2.488618 -1.897643 ESP Fit Center 5151 is at 5.946105 2.693939 -1.897643 ESP Fit Center 5152 is at 5.558048 2.828247 -1.897643 ESP Fit Center 5153 is at 5.151585 2.886688 -1.897643 ESP Fit Center 5154 is at 4.741408 2.867148 -1.897643 ESP Fit Center 5155 is at 4.342342 2.770336 -1.897643 ESP Fit Center 5156 is at 6.546811 2.227137 -2.319038 ESP Fit Center 5157 is at 6.225782 2.490599 -2.319038 ESP Fit Center 5158 is at 5.859522 2.686369 -2.319038 ESP Fit Center 5159 is at 5.462106 2.806924 -2.319038 ESP Fit Center 5160 is at 5.048808 2.847630 -2.319038 ESP Fit Center 5161 is at 4.635510 2.806924 -2.319038 ESP Fit Center 5162 is at 4.238095 2.686369 -2.319038 ESP Fit Center 5163 is at 3.871835 2.490599 -2.319038 ESP Fit Center 5164 is at 3.550805 2.227137 -2.319038 ESP Fit Center 5165 is at 6.663266 1.902106 -2.724239 ESP Fit Center 5166 is at 6.384112 2.212139 -2.724239 ESP Fit Center 5167 is at 6.046598 2.457357 -2.724239 ESP Fit Center 5168 is at 5.665476 2.627043 -2.724239 ESP Fit Center 5169 is at 5.257403 2.713782 -2.724239 ESP Fit Center 5170 is at 4.840213 2.713782 -2.724239 ESP Fit Center 5171 is at 4.432140 2.627043 -2.724239 ESP Fit Center 5172 is at 4.051018 2.457357 -2.724239 ESP Fit Center 5173 is at 3.713505 2.212139 -2.724239 ESP Fit Center 5174 is at 3.434350 1.902106 -2.724239 ESP Fit Center 5175 is at 3.225755 1.540810 -2.724239 ESP Fit Center 5176 is at 3.096837 1.144038 -2.724239 ESP Fit Center 5177 is at 3.053229 0.729134 -2.724239 ESP Fit Center 5178 is at 3.096837 0.314230 -2.724239 ESP Fit Center 5179 is at 6.424605 1.883564 -3.097674 ESP Fit Center 5180 is at 6.121290 2.169727 -3.097674 ESP Fit Center 5181 is at 5.760157 2.378227 -3.097674 ESP Fit Center 5182 is at 5.360676 2.497824 -3.097674 ESP Fit Center 5183 is at 4.944382 2.522070 -3.097674 ESP Fit Center 5184 is at 4.533717 2.449659 -3.097674 ESP Fit Center 5185 is at 4.150821 2.284494 -3.097674 ESP Fit Center 5186 is at 3.816336 2.035478 -3.097674 ESP Fit Center 5187 is at 3.548294 1.716038 -3.097674 ESP Fit Center 5188 is at 3.361144 1.343393 -3.097674 ESP Fit Center 5189 is at 3.264978 0.937634 -3.097674 ESP Fit Center 5190 is at 3.264978 0.520634 -3.097674 ESP Fit Center 5191 is at 6.353806 1.522721 -3.424993 ESP Fit Center 5192 is at 6.091306 1.845377 -3.424993 ESP Fit Center 5193 is at 5.751489 2.085246 -3.424993 ESP Fit Center 5194 is at 5.359557 2.224539 -3.424993 ESP Fit Center 5195 is at 4.944578 2.252924 -3.424993 ESP Fit Center 5196 is at 4.537330 2.168297 -3.424993 ESP Fit Center 5197 is at 4.168015 1.976934 -3.424993 ESP Fit Center 5198 is at 3.864025 1.693027 -3.424993 ESP Fit Center 5199 is at 3.647905 1.337632 -3.424993 ESP Fit Center 5200 is at 3.535684 0.937108 -3.424993 ESP Fit Center 5201 is at 3.535684 0.521160 -3.424993 ESP Fit Center 5202 is at 3.647905 0.120636 -3.424993 ESP Fit Center 5203 is at 6.176469 1.139569 -3.693617 ESP Fit Center 5204 is at 5.968086 1.500500 -3.693617 ESP Fit Center 5205 is at 5.648824 1.768392 -3.693617 ESP Fit Center 5206 is at 5.257192 1.910935 -3.693617 ESP Fit Center 5207 is at 4.840425 1.910935 -3.693617 ESP Fit Center 5208 is at 4.448792 1.768392 -3.693617 ESP Fit Center 5209 is at 4.129531 1.500500 -3.693617 ESP Fit Center 5210 is at 3.921147 1.139569 -3.693617 ESP Fit Center 5211 is at 3.848777 0.729134 -3.693617 ESP Fit Center 5212 is at 3.921147 0.318699 -3.693617 ESP Fit Center 5213 is at 5.764662 1.142432 -3.893222 ESP Fit Center 5214 is at 5.462106 1.444987 -3.893222 ESP Fit Center 5215 is at 5.048808 1.555730 -3.893222 ESP Fit Center 5216 is at 4.635510 1.444987 -3.893222 ESP Fit Center 5217 is at 4.332955 1.142432 -3.893222 ESP Fit Center 5218 is at 4.222212 0.729134 -3.893222 ESP Fit Center 5219 is at 4.332955 0.315836 -3.893222 ESP Fit Center 5220 is at 5.470203 0.729134 -4.016139 ESP Fit Center 5221 is at 5.259506 1.094073 -4.016139 ESP Fit Center 5222 is at 4.838111 1.094073 -4.016139 ESP Fit Center 5223 is at 4.627413 0.729134 -4.016139 ESP Fit Center 5224 is at 4.838111 0.364195 -4.016139 ESP Fit Center 5225 is at 5.048808 0.729134 -4.057643 ESP Fit Center 5226 is at 5.312724 0.755181 3.783045 ESP Fit Center 5227 is at 5.734119 0.755181 3.741542 ESP Fit Center 5228 is at 5.523422 1.120120 3.741542 ESP Fit Center 5229 is at 5.102027 1.120120 3.741542 ESP Fit Center 5230 is at 4.891329 0.755181 3.741542 ESP Fit Center 5231 is at 5.102027 0.390242 3.741542 ESP Fit Center 5232 is at 5.523422 0.390242 3.741542 ESP Fit Center 5233 is at 6.139320 0.755181 3.618625 ESP Fit Center 5234 is at 6.028577 1.168479 3.618625 ESP Fit Center 5235 is at 5.726022 1.471034 3.618625 ESP Fit Center 5236 is at 5.312724 1.581777 3.618625 ESP Fit Center 5237 is at 4.899426 1.471034 3.618625 ESP Fit Center 5238 is at 4.596871 1.168479 3.618625 ESP Fit Center 5239 is at 4.486128 0.755181 3.618625 ESP Fit Center 5240 is at 4.596871 0.341883 3.618625 ESP Fit Center 5241 is at 4.899426 0.039327 3.618625 ESP Fit Center 5242 is at 5.312724 -0.071416 3.618625 ESP Fit Center 5243 is at 5.726022 0.039327 3.618625 ESP Fit Center 5244 is at 6.028577 0.341883 3.618625 ESP Fit Center 5245 is at 6.512756 0.755181 3.419020 ESP Fit Center 5246 is at 6.440385 1.165616 3.419020 ESP Fit Center 5247 is at 6.232002 1.526546 3.419020 ESP Fit Center 5248 is at 5.912740 1.794439 3.419020 ESP Fit Center 5249 is at 5.521107 1.936981 3.419020 ESP Fit Center 5250 is at 5.104341 1.936981 3.419020 ESP Fit Center 5251 is at 4.712708 1.794439 3.419020 ESP Fit Center 5252 is at 4.393447 1.526546 3.419020 ESP Fit Center 5253 is at 4.185063 1.165616 3.419020 ESP Fit Center 5254 is at 4.112692 0.755181 3.419020 ESP Fit Center 5255 is at 4.185063 0.344746 3.419020 ESP Fit Center 5256 is at 4.393447 -0.016185 3.419020 ESP Fit Center 5257 is at 4.712708 -0.284077 3.419020 ESP Fit Center 5258 is at 5.104341 -0.426620 3.419020 ESP Fit Center 5259 is at 5.521107 -0.426620 3.419020 ESP Fit Center 5260 is at 5.912740 -0.284077 3.419020 ESP Fit Center 5261 is at 6.232002 -0.016185 3.419020 ESP Fit Center 5262 is at 6.440385 0.344746 3.419020 ESP Fit Center 5263 is at 6.840075 0.755181 3.150396 ESP Fit Center 5264 is at 6.783436 1.167255 3.150396 ESP Fit Center 5265 is at 6.617722 1.548768 3.150396 ESP Fit Center 5266 is at 6.355222 1.871423 3.150396 ESP Fit Center 5267 is at 6.015405 2.111293 3.150396 ESP Fit Center 5268 is at 5.623473 2.250585 3.150396 ESP Fit Center 5269 is at 5.208494 2.278971 3.150396 ESP Fit Center 5270 is at 4.801246 2.194343 3.150396 ESP Fit Center 5271 is at 4.431931 2.002980 3.150396 ESP Fit Center 5272 is at 4.127941 1.719073 3.150396 ESP Fit Center 5273 is at 3.911821 1.363679 3.150396 ESP Fit Center 5274 is at 3.799599 0.963155 3.150396 ESP Fit Center 5275 is at 3.799599 0.547206 3.150396 ESP Fit Center 5276 is at 3.911821 0.146682 3.150396 ESP Fit Center 5277 is at 4.127941 -0.208712 3.150396 ESP Fit Center 5278 is at 4.431931 -0.492619 3.150396 ESP Fit Center 5279 is at 4.801246 -0.683982 3.150396 ESP Fit Center 5280 is at 5.208494 -0.768609 3.150396 ESP Fit Center 5281 is at 5.623473 -0.740224 3.150396 ESP Fit Center 5282 is at 6.015405 -0.600931 3.150396 ESP Fit Center 5283 is at 6.355222 -0.361062 3.150396 ESP Fit Center 5284 is at 6.617722 -0.038406 3.150396 ESP Fit Center 5285 is at 6.783436 0.343106 3.150396 ESP Fit Center 5286 is at 7.108698 0.755181 2.823077 ESP Fit Center 5287 is at 7.060288 1.169361 2.823077 ESP Fit Center 5288 is at 6.917665 1.561212 2.823077 ESP Fit Center 5289 is at 6.688520 1.909611 2.823077 ESP Fit Center 5290 is at 6.385206 2.195773 2.823077 ESP Fit Center 5291 is at 6.024073 2.404273 2.823077 ESP Fit Center 5292 is at 5.624592 2.523870 2.823077 ESP Fit Center 5293 is at 5.208297 2.548117 2.823077 ESP Fit Center 5294 is at 4.797633 2.475705 2.823077 ESP Fit Center 5295 is at 4.414737 2.310540 2.823077 ESP Fit Center 5296 is at 4.080252 2.061525 2.823077 ESP Fit Center 5297 is at 3.812209 1.742085 2.823077 ESP Fit Center 5298 is at 3.625060 1.369440 2.823077 ESP Fit Center 5299 is at 3.528893 0.963681 2.823077 ESP Fit Center 5300 is at 3.528893 0.546681 2.823077 ESP Fit Center 5301 is at 3.625060 0.140921 2.823077 ESP Fit Center 5302 is at 3.812209 -0.231723 2.823077 ESP Fit Center 5303 is at 4.080252 -0.551164 2.823077 ESP Fit Center 5304 is at 4.414737 -0.800179 2.823077 ESP Fit Center 5305 is at 4.797633 -0.965344 2.823077 ESP Fit Center 5306 is at 5.208297 -1.037755 2.823077 ESP Fit Center 5307 is at 5.624592 -1.013509 2.823077 ESP Fit Center 5308 is at 6.024073 -0.893912 2.823077 ESP Fit Center 5309 is at 6.385206 -0.685412 2.823077 ESP Fit Center 5310 is at 6.688520 -0.399249 2.823077 ESP Fit Center 5311 is at 6.917665 -0.050851 2.823077 ESP Fit Center 5312 is at 7.060288 0.341000 2.823077 ESP Fit Center 5313 is at 7.308304 0.755181 2.449642 ESP Fit Center 5314 is at 7.264696 1.170085 2.449642 ESP Fit Center 5315 is at 7.135777 1.566856 2.449642 ESP Fit Center 5316 is at 6.927182 1.928153 2.449642 ESP Fit Center 5317 is at 6.648028 2.238185 2.449642 ESP Fit Center 5318 is at 6.310514 2.483403 2.449642 ESP Fit Center 5319 is at 5.929392 2.653090 2.449642 ESP Fit Center 5320 is at 5.521319 2.739828 2.449642 ESP Fit Center 5321 is at 5.104129 2.739828 2.449642 ESP Fit Center 5322 is at 4.696056 2.653090 2.449642 ESP Fit Center 5323 is at 4.314934 2.483403 2.449642 ESP Fit Center 5324 is at 3.977421 2.238185 2.449642 ESP Fit Center 5325 is at 3.698266 1.928153 2.449642 ESP Fit Center 5326 is at 3.489671 1.566856 2.449642 ESP Fit Center 5327 is at 6.310514 -0.973042 2.449642 ESP Fit Center 5328 is at 6.648028 -0.727824 2.449642 ESP Fit Center 5329 is at 6.927182 -0.417792 2.449642 ESP Fit Center 5330 is at 7.135777 -0.056495 2.449642 ESP Fit Center 5331 is at 7.264696 0.340276 2.449642 ESP Fit Center 5332 is at 6.810727 -0.742822 2.044440 ESP Fit Center 5333 is at 7.074189 -0.421793 2.044440 ESP Fit Center 5334 is at 0.834408 -0.601817 2.842745 ESP Fit Center 5335 is at 1.256781 -0.601817 2.809504 ESP Fit Center 5336 is at 1.045595 -0.236031 2.809504 ESP Fit Center 5337 is at 0.623222 -0.236031 2.809504 ESP Fit Center 5338 is at 0.412035 -0.601817 2.809504 ESP Fit Center 5339 is at 0.623222 -0.967603 2.809504 ESP Fit Center 5340 is at 1.045595 -0.967603 2.809504 ESP Fit Center 5341 is at 1.556973 -0.184644 2.710598 ESP Fit Center 5342 is at 1.251581 0.120748 2.710598 ESP Fit Center 5343 is at 0.834408 0.232529 2.710598 ESP Fit Center 5344 is at 0.417235 0.120748 2.710598 ESP Fit Center 5345 is at 0.417235 -1.324382 2.710598 ESP Fit Center 5346 is at 1.986259 -0.182577 2.548463 ESP Fit Center 5347 is at 0.221521 0.459735 2.548463 ESP Fit Center 5348 is at 0.221521 -1.663369 -2.262972 ESP Fit Center 5349 is at 1.668754 -0.601817 -2.425107 ESP Fit Center 5350 is at 0.111843 -0.184644 -2.425107 ESP Fit Center 5351 is at 0.111843 -1.018990 -2.425107 ESP Fit Center 5352 is at 0.417235 -1.324382 -2.425107 ESP Fit Center 5353 is at 0.834408 -1.436163 -2.425107 ESP Fit Center 5354 is at 1.251581 -1.324382 -2.425107 ESP Fit Center 5355 is at 1.556973 -1.018990 -2.425107 ESP Fit Center 5356 is at 1.256781 -0.601817 -2.524013 ESP Fit Center 5357 is at 1.045595 -0.236031 -2.524013 ESP Fit Center 5358 is at 0.623222 -0.236031 -2.524013 ESP Fit Center 5359 is at 0.412035 -0.601817 -2.524013 ESP Fit Center 5360 is at 0.623222 -0.967603 -2.524013 ESP Fit Center 5361 is at 1.045595 -0.967603 -2.524013 ESP Fit Center 5362 is at 0.834408 -0.601817 -2.557255 ESP Fit Center 5363 is at 3.605715 -2.592162 2.742196 ESP Fit Center 5364 is at 4.020494 -2.592162 2.707826 ESP Fit Center 5365 is at 3.813104 -2.232953 2.707826 ESP Fit Center 5366 is at 3.190937 -2.592162 2.707826 ESP Fit Center 5367 is at 3.398326 -2.951371 2.707826 ESP Fit Center 5368 is at 3.813104 -2.951371 2.707826 ESP Fit Center 5369 is at 4.423958 -2.592162 2.605655 ESP Fit Center 5370 is at 4.314334 -2.183041 2.605655 ESP Fit Center 5371 is at 2.897096 -3.001283 2.605655 ESP Fit Center 5372 is at 3.196594 -3.300781 2.605655 ESP Fit Center 5373 is at 3.605715 -3.410405 2.605655 ESP Fit Center 5374 is at 4.014837 -3.300781 2.605655 ESP Fit Center 5375 is at 4.314334 -3.001283 2.605655 ESP Fit Center 5376 is at 4.805103 -2.592162 2.438470 ESP Fit Center 5377 is at 4.732771 -2.181947 2.438470 ESP Fit Center 5378 is at 4.524499 -1.821211 2.438470 ESP Fit Center 5379 is at 2.686931 -3.363113 2.438470 ESP Fit Center 5380 is at 3.006022 -3.630862 2.438470 ESP Fit Center 5381 is at 3.397444 -3.773328 2.438470 ESP Fit Center 5382 is at 3.813987 -3.773328 2.438470 ESP Fit Center 5383 is at 4.205409 -3.630862 2.438470 ESP Fit Center 5384 is at 4.524499 -3.363113 2.438470 ESP Fit Center 5385 is at 4.732771 -3.002377 2.438470 ESP Fit Center 5386 is at 5.153531 -2.592162 2.210830 ESP Fit Center 5387 is at 2.405057 -3.568970 2.210830 ESP Fit Center 5388 is at 2.713120 -3.856681 2.210830 ESP Fit Center 5389 is at 3.087383 -4.050609 2.210830 ESP Fit Center 5390 is at 3.500089 -4.136370 2.210830 ESP Fit Center 5391 is at 3.920628 -4.107604 2.210830 ESP Fit Center 5392 is at 4.317811 -3.966445 2.210830 ESP Fit Center 5393 is at 4.662182 -3.723362 2.210830 ESP Fit Center 5394 is at 4.928199 -3.396382 2.210830 ESP Fit Center 5395 is at 5.096134 -3.009758 2.210830 ESP Fit Center 5396 is at 2.333407 -3.940730 1.928945 ESP Fit Center 5397 is at 2.678703 -4.197794 1.928945 ESP Fit Center 5398 is at 3.073975 -4.368298 1.928945 ESP Fit Center 5399 is at 3.497913 -4.443050 1.928945 ESP Fit Center 5400 is at 3.927663 -4.418019 1.928945 ESP Fit Center 5401 is at 4.340057 -4.294557 1.928945 ESP Fit Center 5402 is at 4.712862 -4.079318 1.928945 ESP Fit Center 5403 is at 5.025980 -3.783906 1.928945 ESP Fit Center 5404 is at 5.262532 -3.424247 1.928945 ESP Fit Center 5405 is at 5.409764 -3.019729 1.928945 ESP Fit Center 5406 is at 2.004994 -3.966336 1.600505 ESP Fit Center 5407 is at 2.314380 -4.260430 1.600505 ESP Fit Center 5408 is at 2.676634 -4.486224 1.600505 ESP Fit Center 5409 is at 3.076924 -4.634475 1.600505 ESP Fit Center 5410 is at 3.498863 -4.699114 1.600505 ESP Fit Center 5411 is at 3.925176 -4.677494 1.600505 ESP Fit Center 5412 is at 4.338411 -4.570500 1.600505 ESP Fit Center 5413 is at 4.721649 -4.382512 1.600505 ESP Fit Center 5414 is at 5.059201 -4.121228 1.600505 ESP Fit Center 5415 is at 5.337247 -3.797343 1.600505 ESP Fit Center 5416 is at 5.544403 -3.424119 1.600505 ESP Fit Center 5417 is at 5.672190 -3.016833 1.600505 ESP Fit Center 5418 is at 2.214986 -4.433785 1.234468 ESP Fit Center 5419 is at 2.577063 -4.657974 1.234468 ESP Fit Center 5420 is at 2.974170 -4.811814 1.234468 ESP Fit Center 5421 is at 3.392783 -4.890066 1.234468 ESP Fit Center 5422 is at 3.818647 -4.890066 1.234468 ESP Fit Center 5423 is at 4.237261 -4.811814 1.234468 ESP Fit Center 5424 is at 4.634367 -4.657974 1.234468 ESP Fit Center 5425 is at 4.996445 -4.433785 1.234468 ESP Fit Center 5426 is at 5.311162 -4.146882 1.234468 ESP Fit Center 5427 is at 5.567803 -3.807035 1.234468 ESP Fit Center 5428 is at 5.757627 -3.425817 1.234468 ESP Fit Center 5429 is at 2.035457 -4.463523 0.840819 ESP Fit Center 5430 is at 2.384271 -4.707766 0.840819 ESP Fit Center 5431 is at 2.770198 -4.887726 0.840819 ESP Fit Center 5432 is at 3.181512 -4.997938 0.840819 ESP Fit Center 5433 is at 3.605715 -5.035051 0.840819 ESP Fit Center 5434 is at 4.029918 -4.997938 0.840819 ESP Fit Center 5435 is at 4.441232 -4.887726 0.840819 ESP Fit Center 5436 is at 4.827160 -4.707766 0.840819 ESP Fit Center 5437 is at 5.175974 -4.463523 0.840819 ESP Fit Center 5438 is at 5.477077 -4.162421 0.840819 ESP Fit Center 5439 is at 5.721319 -3.813606 0.840819 ESP Fit Center 5440 is at 5.901280 -3.427679 0.840819 ESP Fit Center 5441 is at 2.112358 -4.611315 0.430296 ESP Fit Center 5442 is at 2.475077 -4.834650 0.430296 ESP Fit Center 5443 is at 2.870322 -4.993472 0.430296 ESP Fit Center 5444 is at 3.286724 -5.083214 0.430296 ESP Fit Center 5445 is at 3.712302 -5.101292 0.430296 ESP Fit Center 5446 is at 4.134814 -5.047187 0.430296 ESP Fit Center 5447 is at 4.542104 -4.922456 0.430296 ESP Fit Center 5448 is at 4.922457 -4.730686 0.430296 ESP Fit Center 5449 is at 5.264929 -4.477395 0.430296 ESP Fit Center 5450 is at 5.559669 -4.169869 0.430296 ESP Fit Center 5451 is at 5.798197 -3.816956 0.430296 ESP Fit Center 5452 is at 5.973651 -3.428807 0.430296 ESP Fit Center 5453 is at 2.112358 -4.611315 0.014096 ESP Fit Center 5454 is at 2.475077 -4.834650 0.014096 ESP Fit Center 5455 is at 2.870322 -4.993472 0.014096 ESP Fit Center 5456 is at 3.286724 -5.083214 0.014096 ESP Fit Center 5457 is at 3.712302 -5.101292 0.014096 ESP Fit Center 5458 is at 4.134814 -5.047187 0.014096 ESP Fit Center 5459 is at 4.542104 -4.922456 0.014096 ESP Fit Center 5460 is at 4.922457 -4.730686 0.014096 ESP Fit Center 5461 is at 5.264929 -4.477395 0.014096 ESP Fit Center 5462 is at 5.559669 -4.169869 0.014096 ESP Fit Center 5463 is at 5.798197 -3.816956 0.014096 ESP Fit Center 5464 is at 5.973651 -3.428807 0.014096 ESP Fit Center 5465 is at 2.035457 -4.463523 -0.396428 ESP Fit Center 5466 is at 2.384271 -4.707766 -0.396428 ESP Fit Center 5467 is at 2.770198 -4.887726 -0.396428 ESP Fit Center 5468 is at 3.181512 -4.997938 -0.396428 ESP Fit Center 5469 is at 3.605715 -5.035051 -0.396428 ESP Fit Center 5470 is at 4.029918 -4.997938 -0.396428 ESP Fit Center 5471 is at 4.441232 -4.887726 -0.396428 ESP Fit Center 5472 is at 4.827160 -4.707766 -0.396428 ESP Fit Center 5473 is at 5.175974 -4.463523 -0.396428 ESP Fit Center 5474 is at 5.477077 -4.162421 -0.396428 ESP Fit Center 5475 is at 5.721319 -3.813606 -0.396428 ESP Fit Center 5476 is at 5.901280 -3.427679 -0.396428 ESP Fit Center 5477 is at 6.011491 -3.016365 -0.396428 ESP Fit Center 5478 is at 1.900268 -4.146882 -0.790077 ESP Fit Center 5479 is at 2.214986 -4.433785 -0.790077 ESP Fit Center 5480 is at 2.577063 -4.657974 -0.790077 ESP Fit Center 5481 is at 2.974170 -4.811814 -0.790077 ESP Fit Center 5482 is at 3.392783 -4.890066 -0.790077 ESP Fit Center 5483 is at 3.818647 -4.890066 -0.790077 ESP Fit Center 5484 is at 4.237261 -4.811814 -0.790077 ESP Fit Center 5485 is at 4.634367 -4.657974 -0.790077 ESP Fit Center 5486 is at 4.996445 -4.433785 -0.790077 ESP Fit Center 5487 is at 5.311162 -4.146882 -0.790077 ESP Fit Center 5488 is at 5.567803 -3.807035 -0.790077 ESP Fit Center 5489 is at 5.757627 -3.425817 -0.790077 ESP Fit Center 5490 is at 5.874170 -3.016210 -0.790077 ESP Fit Center 5491 is at 2.004994 -3.966336 -1.156114 ESP Fit Center 5492 is at 2.314380 -4.260430 -1.156114 ESP Fit Center 5493 is at 2.676634 -4.486224 -1.156114 ESP Fit Center 5494 is at 3.076924 -4.634475 -1.156114 ESP Fit Center 5495 is at 3.498863 -4.699114 -1.156114 ESP Fit Center 5496 is at 3.925176 -4.677494 -1.156114 ESP Fit Center 5497 is at 4.338411 -4.570500 -1.156114 ESP Fit Center 5498 is at 4.721649 -4.382512 -1.156114 ESP Fit Center 5499 is at 5.059201 -4.121228 -1.156114 ESP Fit Center 5500 is at 5.337247 -3.797343 -1.156114 ESP Fit Center 5501 is at 5.544403 -3.424119 -1.156114 ESP Fit Center 5502 is at 5.672190 -3.016833 -1.156114 ESP Fit Center 5503 is at 2.333407 -3.940730 -1.484554 ESP Fit Center 5504 is at 2.678703 -4.197794 -1.484554 ESP Fit Center 5505 is at 3.073975 -4.368298 -1.484554 ESP Fit Center 5506 is at 3.497913 -4.443050 -1.484554 ESP Fit Center 5507 is at 3.927663 -4.418019 -1.484554 ESP Fit Center 5508 is at 4.340057 -4.294557 -1.484554 ESP Fit Center 5509 is at 4.712862 -4.079318 -1.484554 ESP Fit Center 5510 is at 5.025980 -3.783906 -1.484554 ESP Fit Center 5511 is at 5.262532 -3.424247 -1.484554 ESP Fit Center 5512 is at 2.405057 -3.568970 -1.766438 ESP Fit Center 5513 is at 2.713120 -3.856681 -1.766438 ESP Fit Center 5514 is at 3.087383 -4.050609 -1.766438 ESP Fit Center 5515 is at 3.500089 -4.136370 -1.766438 ESP Fit Center 5516 is at 3.920628 -4.107604 -1.766438 ESP Fit Center 5517 is at 4.317811 -3.966445 -1.766438 ESP Fit Center 5518 is at 4.662182 -3.723362 -1.766438 ESP Fit Center 5519 is at 4.928199 -3.396382 -1.766438 ESP Fit Center 5520 is at 2.686931 -3.363113 -1.994078 ESP Fit Center 5521 is at 3.006022 -3.630862 -1.994078 ESP Fit Center 5522 is at 3.397444 -3.773328 -1.994078 ESP Fit Center 5523 is at 3.813987 -3.773328 -1.994078 ESP Fit Center 5524 is at 4.205409 -3.630862 -1.994078 ESP Fit Center 5525 is at 4.524499 -3.363113 -1.994078 ESP Fit Center 5526 is at 2.897096 -3.001283 -2.161264 ESP Fit Center 5527 is at 3.196594 -3.300781 -2.161264 ESP Fit Center 5528 is at 3.605715 -3.410405 -2.161264 ESP Fit Center 5529 is at 4.014837 -3.300781 -2.161264 ESP Fit Center 5530 is at 3.398326 -2.951371 -2.263435 ESP Fit Center 5531 is at 3.813104 -2.951371 -2.263435 ESP Fit Center 5532 is at 3.605715 -2.592162 -2.297804 ESP Fit Center 5533 is at -0.506869 -0.674497 2.889246 ESP Fit Center 5534 is at -0.084496 -0.674497 2.856005 ESP Fit Center 5535 is at -0.295682 -0.308711 2.856005 ESP Fit Center 5536 is at -0.718055 -0.308711 2.856005 ESP Fit Center 5537 is at -0.929242 -0.674497 2.856005 ESP Fit Center 5538 is at -0.718055 -1.040283 2.856005 ESP Fit Center 5539 is at -0.295682 -1.040283 2.856005 ESP Fit Center 5540 is at 0.215696 -0.257324 2.757099 ESP Fit Center 5541 is at -0.089696 0.048068 2.757099 ESP Fit Center 5542 is at -0.506869 0.159849 2.757099 ESP Fit Center 5543 is at -1.229433 -0.257324 2.757099 ESP Fit Center 5544 is at -1.341215 -0.674497 2.757099 ESP Fit Center 5545 is at -1.229433 -1.091670 2.757099 ESP Fit Center 5546 is at -0.924042 -1.397062 2.757099 ESP Fit Center 5547 is at -0.506869 -1.508843 2.757099 ESP Fit Center 5548 is at -0.089696 -1.397062 2.757099 ESP Fit Center 5549 is at 0.215696 -1.091670 2.757099 ESP Fit Center 5550 is at 0.106019 0.387055 2.594964 ESP Fit Center 5551 is at -1.732643 -0.674497 2.594964 ESP Fit Center 5552 is at -1.658720 -1.093737 2.594964 ESP Fit Center 5553 is at -1.445866 -1.462410 2.594964 ESP Fit Center 5554 is at -1.119756 -1.736049 2.594964 ESP Fit Center 5555 is at -0.719722 -1.881649 2.594964 ESP Fit Center 5556 is at -0.294015 -1.881649 2.594964 ESP Fit Center 5557 is at 0.106019 -1.736049 2.594964 ESP Fit Center 5558 is at -1.629061 -1.796690 2.373592 ESP Fit Center 5559 is at -0.506869 -2.261517 2.373592 ESP Fit Center 5560 is at -0.096118 -2.207441 2.373592 ESP Fit Center 5561 is at -0.402933 -2.856369 -1.397774 ESP Fit Center 5562 is at -1.999532 -1.864857 -1.719942 ESP Fit Center 5563 is at -1.697228 -2.167161 -1.719942 ESP Fit Center 5564 is at -1.335234 -2.394616 -1.719942 ESP Fit Center 5565 is at -0.931703 -2.535818 -1.719942 ESP Fit Center 5566 is at -0.506869 -2.583685 -1.719942 ESP Fit Center 5567 is at -2.039812 -1.085248 -1.995100 ESP Fit Center 5568 is at -1.881268 -1.468007 -1.995100 ESP Fit Center 5569 is at -1.629061 -1.796690 -1.995100 ESP Fit Center 5570 is at -1.300379 -2.048897 -1.995100 ESP Fit Center 5571 is at -0.917620 -2.207441 -1.995100 ESP Fit Center 5572 is at -0.506869 -2.261517 -1.995100 ESP Fit Center 5573 is at -0.096118 -2.207441 -1.995100 ESP Fit Center 5574 is at -1.658720 -1.093737 -2.216471 ESP Fit Center 5575 is at -1.445866 -1.462410 -2.216471 ESP Fit Center 5576 is at -1.119756 -1.736049 -2.216471 ESP Fit Center 5577 is at -0.719722 -1.881649 -2.216471 ESP Fit Center 5578 is at -0.294015 -1.881649 -2.216471 ESP Fit Center 5579 is at 0.106019 -1.736049 -2.216471 ESP Fit Center 5580 is at -0.089696 0.048068 -2.378606 ESP Fit Center 5581 is at -1.341215 -0.674497 -2.378606 ESP Fit Center 5582 is at -1.229433 -1.091670 -2.378606 ESP Fit Center 5583 is at -0.924042 -1.397062 -2.378606 ESP Fit Center 5584 is at -0.506869 -1.508843 -2.378606 ESP Fit Center 5585 is at -0.089696 -1.397062 -2.378606 ESP Fit Center 5586 is at -0.084496 -0.674497 -2.477512 ESP Fit Center 5587 is at -0.295682 -0.308711 -2.477512 ESP Fit Center 5588 is at -0.718055 -0.308711 -2.477512 ESP Fit Center 5589 is at -0.929242 -0.674497 -2.477512 ESP Fit Center 5590 is at -0.718055 -1.040283 -2.477512 ESP Fit Center 5591 is at -0.295682 -1.040283 -2.477512 ESP Fit Center 5592 is at -0.506869 -0.674497 -2.510754 ESP Fit Center 5593 is at 3.862999 2.748299 1.681987 ESP Fit Center 5594 is at 3.471366 2.890841 1.681987 ESP Fit Center 5595 is at 3.054600 2.890841 1.681987 ESP Fit Center 5596 is at 3.965664 3.065153 1.413363 ESP Fit Center 5597 is at 3.573732 3.204445 1.413363 ESP Fit Center 5598 is at 3.158753 3.232831 1.413363 ESP Fit Center 5599 is at 2.751505 3.148203 1.413363 ESP Fit Center 5600 is at 4.335465 3.149633 1.086045 ESP Fit Center 5601 is at 3.974332 3.358133 1.086045 ESP Fit Center 5602 is at 3.574851 3.477730 1.086045 ESP Fit Center 5603 is at 3.158557 3.501976 1.086045 ESP Fit Center 5604 is at 2.747892 3.429565 1.086045 ESP Fit Center 5605 is at 2.364996 3.264400 1.086045 ESP Fit Center 5606 is at 4.260773 3.437263 0.712609 ESP Fit Center 5607 is at 3.879651 3.606950 0.712609 ESP Fit Center 5608 is at 3.471578 3.693688 0.712609 ESP Fit Center 5609 is at 3.054388 3.693688 0.712609 ESP Fit Center 5610 is at 2.646315 3.606950 0.712609 ESP Fit Center 5611 is at 4.439957 3.470506 0.307408 ESP Fit Center 5612 is at 4.073697 3.666276 0.307408 ESP Fit Center 5613 is at 3.676281 3.786830 0.307408 ESP Fit Center 5614 is at 3.262983 3.827537 0.307408 ESP Fit Center 5615 is at 2.849685 3.786830 0.307408 ESP Fit Center 5616 is at 2.452270 3.666276 0.307408 ESP Fit Center 5617 is at 4.515906 3.468525 -0.113987 ESP Fit Center 5618 is at 4.160280 3.673846 -0.113987 ESP Fit Center 5619 is at 3.772222 3.808154 -0.113987 ESP Fit Center 5620 is at 3.365760 3.866594 -0.113987 ESP Fit Center 5621 is at 2.955583 3.847055 -0.113987 ESP Fit Center 5622 is at 2.556516 3.750242 -0.113987 ESP Fit Center 5623 is at 4.760986 3.207044 -0.535382 ESP Fit Center 5624 is at 4.439957 3.470506 -0.535382 ESP Fit Center 5625 is at 4.073697 3.666276 -0.535382 ESP Fit Center 5626 is at 3.676281 3.786830 -0.535382 ESP Fit Center 5627 is at 3.262983 3.827537 -0.535382 ESP Fit Center 5628 is at 2.849685 3.786830 -0.535382 ESP Fit Center 5629 is at 2.452270 3.666276 -0.535382 ESP Fit Center 5630 is at 4.877441 2.882013 -0.940583 ESP Fit Center 5631 is at 4.598287 3.192045 -0.940583 ESP Fit Center 5632 is at 4.260773 3.437263 -0.940583 ESP Fit Center 5633 is at 3.879651 3.606950 -0.940583 ESP Fit Center 5634 is at 3.471578 3.693688 -0.940583 ESP Fit Center 5635 is at 3.054388 3.693688 -0.940583 ESP Fit Center 5636 is at 2.646315 3.606950 -0.940583 ESP Fit Center 5637 is at 4.638779 2.863471 -1.314019 ESP Fit Center 5638 is at 4.335465 3.149633 -1.314019 ESP Fit Center 5639 is at 3.974332 3.358133 -1.314019 ESP Fit Center 5640 is at 3.574851 3.477730 -1.314019 ESP Fit Center 5641 is at 3.158557 3.501976 -1.314019 ESP Fit Center 5642 is at 2.747892 3.429565 -1.314019 ESP Fit Center 5643 is at 2.364996 3.264400 -1.314019 ESP Fit Center 5644 is at 4.305481 2.825283 -1.641338 ESP Fit Center 5645 is at 3.965664 3.065153 -1.641338 ESP Fit Center 5646 is at 3.573732 3.204445 -1.641338 ESP Fit Center 5647 is at 3.158753 3.232831 -1.641338 ESP Fit Center 5648 is at 2.751505 3.148203 -1.641338 ESP Fit Center 5649 is at 2.382190 2.956840 -1.641338 ESP Fit Center 5650 is at 3.862999 2.748299 -1.909962 ESP Fit Center 5651 is at 3.471366 2.890841 -1.909962 ESP Fit Center 5652 is at 3.054600 2.890841 -1.909962 ESP Fit Center 5653 is at 2.662967 2.748299 -1.909962 ESP Fit Center 5654 is at 3.676281 2.424894 -2.109567 ESP Fit Center 5655 is at 3.262983 2.535637 -2.109567 ESP Fit Center 5656 is at 0.634276 1.831973 2.380337 ESP Fit Center 5657 is at 0.841665 2.191182 2.345968 ESP Fit Center 5658 is at 1.342895 2.241095 2.243797 ESP Fit Center 5659 is at 1.043398 2.540592 2.243797 ESP Fit Center 5660 is at 0.634276 2.650216 2.243797 ESP Fit Center 5661 is at 1.553060 2.602925 2.076611 ESP Fit Center 5662 is at 1.233970 2.870673 2.076611 ESP Fit Center 5663 is at 0.842548 3.013140 2.076611 ESP Fit Center 5664 is at 0.426005 3.013140 2.076611 ESP Fit Center 5665 is at 1.956760 2.636194 1.848971 ESP Fit Center 5666 is at 1.690743 2.963173 1.848971 ESP Fit Center 5667 is at 1.346372 3.206256 1.848971 ESP Fit Center 5668 is at 0.949189 3.347416 1.848971 ESP Fit Center 5669 is at 0.528650 3.376181 1.848971 ESP Fit Center 5670 is at 2.054541 3.023717 1.567087 ESP Fit Center 5671 is at 1.741423 3.319129 1.567087 ESP Fit Center 5672 is at 1.368618 3.534368 1.567087 ESP Fit Center 5673 is at 0.956224 3.657831 1.567087 ESP Fit Center 5674 is at 0.526474 3.682861 1.567087 ESP Fit Center 5675 is at 2.087762 3.361039 1.238647 ESP Fit Center 5676 is at 1.750210 3.622324 1.238647 ESP Fit Center 5677 is at 1.366972 3.810311 1.238647 ESP Fit Center 5678 is at 0.953737 3.917305 1.238647 ESP Fit Center 5679 is at 2.025006 3.673597 0.872610 ESP Fit Center 5680 is at 1.662928 3.897785 0.872610 ESP Fit Center 5681 is at 1.265822 4.051625 0.872610 ESP Fit Center 5682 is at 0.847208 4.129878 0.872610 ESP Fit Center 5683 is at 2.204535 3.703335 0.478961 ESP Fit Center 5684 is at 1.855721 3.947577 0.478961 ESP Fit Center 5685 is at 1.469793 4.127538 0.478961 ESP Fit Center 5686 is at 1.058479 4.237749 0.478961 ESP Fit Center 5687 is at 2.293490 3.717207 0.068437 ESP Fit Center 5688 is at 1.951018 3.970498 0.068437 ESP Fit Center 5689 is at 1.570665 4.162267 0.068437 ESP Fit Center 5690 is at 1.163375 4.286999 0.068437 ESP Fit Center 5691 is at 2.293490 3.717207 -0.347763 ESP Fit Center 5692 is at 1.951018 3.970498 -0.347763 ESP Fit Center 5693 is at 1.570665 4.162267 -0.347763 ESP Fit Center 5694 is at 1.163375 4.286999 -0.347763 ESP Fit Center 5695 is at 2.204535 3.703335 -0.758286 ESP Fit Center 5696 is at 1.855721 3.947577 -0.758286 ESP Fit Center 5697 is at 1.469793 4.127538 -0.758286 ESP Fit Center 5698 is at 2.339723 3.386694 -1.151935 ESP Fit Center 5699 is at 2.025006 3.673597 -1.151935 ESP Fit Center 5700 is at 1.662928 3.897785 -1.151935 ESP Fit Center 5701 is at 1.265822 4.051625 -1.151935 ESP Fit Center 5702 is at 2.087762 3.361039 -1.517972 ESP Fit Center 5703 is at 1.750210 3.622324 -1.517972 ESP Fit Center 5704 is at 1.366972 3.810311 -1.517972 ESP Fit Center 5705 is at 0.953737 3.917305 -1.517972 ESP Fit Center 5706 is at 2.054541 3.023717 -1.846412 ESP Fit Center 5707 is at 1.741423 3.319129 -1.846412 ESP Fit Center 5708 is at 1.368618 3.534368 -1.846412 ESP Fit Center 5709 is at 0.956224 3.657831 -1.846412 ESP Fit Center 5710 is at 0.526474 3.682861 -1.846412 ESP Fit Center 5711 is at 1.956760 2.636194 -2.128297 ESP Fit Center 5712 is at 1.690743 2.963173 -2.128297 ESP Fit Center 5713 is at 1.346372 3.206256 -2.128297 ESP Fit Center 5714 is at 0.949189 3.347416 -2.128297 ESP Fit Center 5715 is at 0.528650 3.376181 -2.128297 ESP Fit Center 5716 is at 1.761332 2.242188 -2.355937 ESP Fit Center 5717 is at 1.553060 2.602925 -2.355937 ESP Fit Center 5718 is at 1.233970 2.870673 -2.355937 ESP Fit Center 5719 is at 0.842548 3.013140 -2.355937 ESP Fit Center 5720 is at 0.426005 3.013140 -2.355937 ESP Fit Center 5721 is at 0.034583 2.870673 -2.355937 ESP Fit Center 5722 is at 1.452519 1.831973 -2.523122 ESP Fit Center 5723 is at 1.342895 2.241095 -2.523122 ESP Fit Center 5724 is at 1.043398 2.540592 -2.523122 ESP Fit Center 5725 is at 0.634276 2.650216 -2.523122 ESP Fit Center 5726 is at 0.225155 2.540592 -2.523122 ESP Fit Center 5727 is at 0.225155 1.123355 -2.523122 ESP Fit Center 5728 is at 1.049055 1.831973 -2.625293 ESP Fit Center 5729 is at 0.841665 2.191182 -2.625293 ESP Fit Center 5730 is at 0.426887 2.191182 -2.625293 ESP Fit Center 5731 is at 0.219498 1.831973 -2.625293 ESP Fit Center 5732 is at 0.426887 1.472765 -2.625293 ESP Fit Center 5733 is at 0.841665 1.472765 -2.625293 ESP Fit Center 5734 is at 0.634276 1.831973 -2.659663 ESP Fit Center 5735 is at -1.647012 -1.979879 2.307343 ESP Fit Center 5736 is at -1.344457 -2.282434 2.307343 ESP Fit Center 5737 is at -0.931159 -2.393177 2.307343 ESP Fit Center 5738 is at -1.850436 -2.337947 2.107738 ESP Fit Center 5739 is at -1.531174 -2.605839 2.107738 ESP Fit Center 5740 is at -1.139542 -2.748382 2.107738 ESP Fit Center 5741 is at -0.722775 -2.748382 2.107738 ESP Fit Center 5742 is at -0.331143 -2.605839 2.107738 ESP Fit Center 5743 is at -1.811952 -2.814381 1.839114 ESP Fit Center 5744 is at -1.442637 -3.005744 1.839114 ESP Fit Center 5745 is at -1.035389 -3.090371 1.839114 ESP Fit Center 5746 is at -0.620410 -3.061986 1.839114 ESP Fit Center 5747 is at -1.829146 -3.121940 1.511795 ESP Fit Center 5748 is at -1.446250 -3.287106 1.511795 ESP Fit Center 5749 is at -1.035585 -3.359517 1.511795 ESP Fit Center 5750 is at -0.619291 -3.335271 1.511795 ESP Fit Center 5751 is at -1.928948 -3.294804 1.138360 ESP Fit Center 5752 is at -1.547827 -3.464490 1.138360 ESP Fit Center 5753 is at -1.139753 -3.551229 1.138360 ESP Fit Center 5754 is at -0.722564 -3.551229 1.138360 ESP Fit Center 5755 is at -0.314491 -3.464490 1.138360 ESP Fit Center 5756 is at -2.108132 -3.328046 0.733159 ESP Fit Center 5757 is at -1.741872 -3.523816 0.733159 ESP Fit Center 5758 is at -1.344457 -3.644371 0.733159 ESP Fit Center 5759 is at -0.931159 -3.685077 0.733159 ESP Fit Center 5760 is at -0.517860 -3.644371 0.733159 ESP Fit Center 5761 is at -2.011159 -3.437196 0.311764 ESP Fit Center 5762 is at -1.637625 -3.607783 0.311764 ESP Fit Center 5763 is at -1.238559 -3.704595 0.311764 ESP Fit Center 5764 is at -0.828382 -3.724135 0.311764 ESP Fit Center 5765 is at -0.421919 -3.665694 0.311764 ESP Fit Center 5766 is at -2.108132 -3.328046 -0.109632 ESP Fit Center 5767 is at -1.741872 -3.523816 -0.109632 ESP Fit Center 5768 is at -1.344457 -3.644371 -0.109632 ESP Fit Center 5769 is at -0.931159 -3.685077 -0.109632 ESP Fit Center 5770 is at -0.517860 -3.644371 -0.109632 ESP Fit Center 5771 is at -1.928948 -3.294804 -0.514833 ESP Fit Center 5772 is at -1.547827 -3.464490 -0.514833 ESP Fit Center 5773 is at -1.139753 -3.551229 -0.514833 ESP Fit Center 5774 is at -0.722564 -3.551229 -0.514833 ESP Fit Center 5775 is at -2.163631 -2.872925 -0.888268 ESP Fit Center 5776 is at -1.829146 -3.121940 -0.888268 ESP Fit Center 5777 is at -1.446250 -3.287106 -0.888268 ESP Fit Center 5778 is at -1.035585 -3.359517 -0.888268 ESP Fit Center 5779 is at -0.619291 -3.335271 -0.888268 ESP Fit Center 5780 is at -1.811952 -2.814381 -1.215587 ESP Fit Center 5781 is at -1.442637 -3.005744 -1.215587 ESP Fit Center 5782 is at -1.035389 -3.090371 -1.215587 ESP Fit Center 5783 is at -0.620410 -3.061986 -1.215587 ESP Fit Center 5784 is at -1.850436 -2.337947 -1.484211 ESP Fit Center 5785 is at -1.531174 -2.605839 -1.484211 ESP Fit Center 5786 is at -1.139542 -2.748382 -1.484211 ESP Fit Center 5787 is at -1.305849 0.472614 2.826336 ESP Fit Center 5788 is at -0.883476 0.472614 2.793095 ESP Fit Center 5789 is at -1.094663 0.838400 2.793095 ESP Fit Center 5790 is at -1.517036 0.838400 2.793095 ESP Fit Center 5791 is at -1.728222 0.472614 2.793095 ESP Fit Center 5792 is at -1.517036 0.106828 2.793095 ESP Fit Center 5793 is at -1.094663 0.106828 2.793095 ESP Fit Center 5794 is at -0.471504 0.472614 2.694189 ESP Fit Center 5795 is at -0.583285 0.889787 2.694189 ESP Fit Center 5796 is at -0.888676 1.195179 2.694189 ESP Fit Center 5797 is at -1.305849 1.306960 2.694189 ESP Fit Center 5798 is at -1.723022 1.195179 2.694189 ESP Fit Center 5799 is at -1.723022 -0.249951 2.694189 ESP Fit Center 5800 is at -0.153998 0.891853 2.532054 ESP Fit Center 5801 is at -1.918737 -0.588938 -2.279381 ESP Fit Center 5802 is at -0.471504 0.472614 -2.441516 ESP Fit Center 5803 is at -2.028414 0.889787 -2.441516 ESP Fit Center 5804 is at -2.140195 0.472614 -2.441516 ESP Fit Center 5805 is at -2.028414 0.055441 -2.441516 ESP Fit Center 5806 is at -1.723022 -0.249951 -2.441516 ESP Fit Center 5807 is at -1.305849 -0.361732 -2.441516 ESP Fit Center 5808 is at -0.583285 0.055441 -2.441516 ESP Fit Center 5809 is at -0.883476 0.472614 -2.540422 ESP Fit Center 5810 is at -1.517036 0.838400 -2.540422 ESP Fit Center 5811 is at -1.728222 0.472614 -2.540422 ESP Fit Center 5812 is at -1.517036 0.106828 -2.540422 ESP Fit Center 5813 is at -1.094663 0.106828 -2.540422 ESP Fit Center 5814 is at -1.305849 0.472614 -2.573664 ESP Fit Center 5815 is at -0.715343 1.710242 2.666068 ESP Fit Center 5816 is at -0.292970 1.710242 2.632826 ESP Fit Center 5817 is at -0.504157 2.076028 2.632826 ESP Fit Center 5818 is at -0.926530 2.076028 2.632826 ESP Fit Center 5819 is at -1.137716 1.710242 2.632826 ESP Fit Center 5820 is at -0.504157 1.344456 2.632826 ESP Fit Center 5821 is at 0.119003 1.710242 2.533920 ESP Fit Center 5822 is at 0.007222 2.127415 2.533920 ESP Fit Center 5823 is at -0.298170 2.432807 2.533920 ESP Fit Center 5824 is at -0.715343 2.544588 2.533920 ESP Fit Center 5825 is at -1.437908 2.127415 2.533920 ESP Fit Center 5826 is at -1.549689 1.710242 2.533920 ESP Fit Center 5827 is at 0.007222 1.293069 2.533920 ESP Fit Center 5828 is at 0.436508 2.129482 2.371785 ESP Fit Center 5829 is at 0.223654 2.498155 2.371785 ESP Fit Center 5830 is at -0.102456 2.771794 2.371785 ESP Fit Center 5831 is at 0.078167 3.084642 2.150414 ESP Fit Center 5832 is at -0.102456 2.771794 -2.439650 ESP Fit Center 5833 is at -1.867194 1.291003 -2.439650 ESP Fit Center 5834 is at -0.102456 0.648691 -2.439650 ESP Fit Center 5835 is at 0.007222 2.127415 -2.601785 ESP Fit Center 5836 is at -0.298170 2.432807 -2.601785 ESP Fit Center 5837 is at -1.549689 1.710242 -2.601785 ESP Fit Center 5838 is at -1.437908 1.293069 -2.601785 ESP Fit Center 5839 is at -1.132516 0.987678 -2.601785 ESP Fit Center 5840 is at -0.715343 0.875896 -2.601785 ESP Fit Center 5841 is at -0.298170 0.987678 -2.601785 ESP Fit Center 5842 is at 0.007222 1.293069 -2.601785 ESP Fit Center 5843 is at -0.292970 1.710242 -2.700691 ESP Fit Center 5844 is at -0.504157 2.076028 -2.700691 ESP Fit Center 5845 is at -0.926530 2.076028 -2.700691 ESP Fit Center 5846 is at -1.137716 1.710242 -2.700691 ESP Fit Center 5847 is at -0.926530 1.344456 -2.700691 ESP Fit Center 5848 is at -0.504157 1.344456 -2.700691 ESP Fit Center 5849 is at -0.715343 1.710242 -2.733932 ESP Fit Center 5850 is at -1.479909 2.862436 2.603886 ESP Fit Center 5851 is at -1.057536 2.862436 2.570644 ESP Fit Center 5852 is at -1.268722 3.228222 2.570644 ESP Fit Center 5853 is at -1.691095 3.228222 2.570644 ESP Fit Center 5854 is at -1.902282 2.862436 2.570644 ESP Fit Center 5855 is at -1.691095 2.496650 2.570644 ESP Fit Center 5856 is at -1.268722 2.496650 2.570644 ESP Fit Center 5857 is at -0.645563 2.862436 2.471738 ESP Fit Center 5858 is at -0.757344 3.279609 2.471738 ESP Fit Center 5859 is at -1.062736 3.585001 2.471738 ESP Fit Center 5860 is at -1.479909 3.696782 2.471738 ESP Fit Center 5861 is at -1.897082 3.585001 2.471738 ESP Fit Center 5862 is at -1.897082 2.139871 2.471738 ESP Fit Center 5863 is at -0.328057 3.281675 2.309603 ESP Fit Center 5864 is at -0.540911 3.650348 2.309603 ESP Fit Center 5865 is at -0.867021 3.923988 2.309603 ESP Fit Center 5866 is at -1.267055 4.069588 2.309603 ESP Fit Center 5867 is at -1.692762 4.069588 2.309603 ESP Fit Center 5868 is at 0.053035 3.273187 2.088232 ESP Fit Center 5869 is at -0.105509 3.655946 2.088232 ESP Fit Center 5870 is at -0.357716 3.984629 2.088232 ESP Fit Center 5871 is at -0.686398 4.236836 2.088232 ESP Fit Center 5872 is at -1.069158 4.395380 2.088232 ESP Fit Center 5873 is at -1.479909 4.449456 2.088232 ESP Fit Center 5874 is at -1.890660 4.395380 2.088232 ESP Fit Center 5875 is at 0.240211 3.690802 1.813074 ESP Fit Center 5876 is at 0.012755 4.052795 1.813074 ESP Fit Center 5877 is at -0.289549 4.355099 1.813074 ESP Fit Center 5878 is at -0.651543 4.582555 1.813074 ESP Fit Center 5879 is at -1.055074 4.723757 1.813074 ESP Fit Center 5880 is at -1.479909 4.771624 1.813074 ESP Fit Center 5881 is at -1.904743 4.723757 1.813074 ESP Fit Center 5882 is at 0.357680 4.043382 1.490906 ESP Fit Center 5883 is at -1.790773 5.024548 1.490906 ESP Fit Center 5884 is at -2.194338 4.926645 1.490906 ESP Fit Center 5885 is at -1.897657 5.231605 1.129660 ESP Fit Center 5886 is at -2.194338 4.926645 -1.683135 ESP Fit Center 5887 is at 0.240211 3.690802 -2.005303 ESP Fit Center 5888 is at -1.904743 4.723757 -2.005303 ESP Fit Center 5889 is at -2.308274 4.582555 -2.005303 ESP Fit Center 5890 is at 0.053035 3.273187 -2.280460 ESP Fit Center 5891 is at -0.105509 3.655946 -2.280460 ESP Fit Center 5892 is at -0.357716 3.984629 -2.280460 ESP Fit Center 5893 is at -1.479909 4.449456 -2.280460 ESP Fit Center 5894 is at -1.890660 4.395380 -2.280460 ESP Fit Center 5895 is at -2.273419 4.236836 -2.280460 ESP Fit Center 5896 is at -0.254134 2.862436 -2.501832 ESP Fit Center 5897 is at -0.328057 3.281675 -2.501832 ESP Fit Center 5898 is at -0.540911 3.650348 -2.501832 ESP Fit Center 5899 is at -0.867021 3.923988 -2.501832 ESP Fit Center 5900 is at -1.267055 4.069588 -2.501832 ESP Fit Center 5901 is at -1.692762 4.069588 -2.501832 ESP Fit Center 5902 is at -2.092796 3.923988 -2.501832 ESP Fit Center 5903 is at -2.092796 1.800884 -2.501832 ESP Fit Center 5904 is at -0.645563 2.862436 -2.663967 ESP Fit Center 5905 is at -0.757344 3.279609 -2.663967 ESP Fit Center 5906 is at -1.062736 3.585001 -2.663967 ESP Fit Center 5907 is at -1.479909 3.696782 -2.663967 ESP Fit Center 5908 is at -1.897082 3.585001 -2.663967 ESP Fit Center 5909 is at -2.202473 3.279609 -2.663967 ESP Fit Center 5910 is at 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0.010079 2.892905 ESP Fit Center 5929 is at -1.857905 0.375865 2.793999 ESP Fit Center 5930 is at -1.969686 0.793038 2.793999 ESP Fit Center 5931 is at -2.275078 1.098429 2.793999 ESP Fit Center 5932 is at -2.692251 1.210211 2.793999 ESP Fit Center 5933 is at -3.414816 0.793038 2.793999 ESP Fit Center 5934 is at -3.526597 0.375865 2.793999 ESP Fit Center 5935 is at -3.414816 -0.041308 2.793999 ESP Fit Center 5936 is at -2.275078 -0.346700 2.793999 ESP Fit Center 5937 is at -1.969686 -0.041308 2.793999 ESP Fit Center 5938 is at -2.079364 1.437416 2.631864 ESP Fit Center 5939 is at -2.905105 -0.831287 -2.179571 ESP Fit Center 5940 is at -2.479398 -0.831287 -2.179571 ESP Fit Center 5941 is at -2.275078 1.098429 -2.341706 ESP Fit Center 5942 is at -3.109424 -0.346700 -2.341706 ESP Fit Center 5943 is at -2.692251 -0.458481 -2.341706 ESP Fit Center 5944 is at -2.275078 -0.346700 -2.341706 ESP Fit Center 5945 is at -2.269878 0.375865 -2.440612 ESP Fit Center 5946 is at -2.481065 0.741651 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Center 6112 is at -0.678545 5.303990 -1.749354 ESP Fit Center 6113 is at -1.093524 5.332375 -1.749354 ESP Fit Center 6114 is at -1.500773 5.247748 -1.749354 ESP Fit Center 6115 is at -1.870087 5.056385 -1.749354 ESP Fit Center 6116 is at 0.210738 3.808585 -2.017977 ESP Fit Center 6117 is at 0.138367 4.219020 -2.017977 ESP Fit Center 6118 is at -0.070016 4.579951 -2.017977 ESP Fit Center 6119 is at -0.389278 4.847843 -2.017977 ESP Fit Center 6120 is at -0.780911 4.990386 -2.017977 ESP Fit Center 6121 is at -1.197677 4.990386 -2.017977 ESP Fit Center 6122 is at -1.589310 4.847843 -2.017977 ESP Fit Center 6123 is at -0.273441 4.221883 -2.217583 ESP Fit Center 6124 is at -0.575996 4.524439 -2.217583 ESP Fit Center 6125 is at -0.989294 4.635182 -2.217583 ESP Fit Center 6126 is at -3.466732 1.521299 2.861750 ESP Fit Center 6127 is at -3.044359 1.521299 2.828509 ESP Fit Center 6128 is at -3.255546 1.887085 2.828509 ESP Fit Center 6129 is at -3.677919 1.887085 2.828509 ESP Fit Center 6130 is 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Center 6167 is at -4.301078 1.521299 -2.406102 ESP Fit Center 6168 is at -3.466732 0.686953 -2.406102 ESP Fit Center 6169 is at -2.744167 1.104126 -2.406102 ESP Fit Center 6170 is at -3.044359 1.521299 -2.505008 ESP Fit Center 6171 is at -3.677919 1.887085 -2.505008 ESP Fit Center 6172 is at -3.889105 1.521299 -2.505008 ESP Fit Center 6173 is at -3.677919 1.155513 -2.505008 ESP Fit Center 6174 is at -3.255546 1.155513 -2.505008 ESP Fit Center 6175 is at -3.466732 1.521299 -2.538250 ESP Fit Center 6176 is at -3.148018 -0.885589 2.906694 ESP Fit Center 6177 is at -2.733239 -0.885589 2.872324 ESP Fit Center 6178 is at -2.940629 -0.526381 2.872324 ESP Fit Center 6179 is at -2.940629 -1.244798 2.872324 ESP Fit Center 6180 is at -2.329775 -0.885589 2.770153 ESP Fit Center 6181 is at -2.738896 -1.594208 2.770153 ESP Fit Center 6182 is at -2.439399 -1.294710 2.770153 ESP Fit Center 6183 is at -1.948630 -0.885589 2.602968 ESP Fit Center 6184 is at -2.939746 -2.066755 2.602968 ESP Fit Center 6185 is at -2.548324 -1.924289 2.602968 ESP Fit Center 6186 is at -2.229234 -1.656541 2.602968 ESP Fit Center 6187 is at -2.020962 -1.295804 2.602968 ESP Fit Center 6188 is at -2.435922 -2.259872 2.375328 ESP Fit Center 6189 is at -2.091551 -2.016789 2.375328 ESP Fit Center 6190 is at -1.825534 -1.689810 2.375328 ESP Fit Center 6191 is at -2.413676 -2.587984 2.093443 ESP Fit Center 6192 is at -2.040871 -2.372745 2.093443 ESP Fit Center 6193 is at -2.415322 -2.863927 1.765003 ESP Fit Center 6194 is at -2.516472 -3.105241 1.398966 ESP Fit Center 6195 is at -2.723815 -3.291365 1.005317 ESP Fit Center 6196 is at -2.312501 -3.181154 1.005317 ESP Fit Center 6197 is at -2.618919 -3.340614 0.594794 ESP Fit Center 6198 is at -3.041431 -3.394719 0.178594 ESP Fit Center 6199 is at -2.618919 -3.340614 0.178594 ESP Fit Center 6200 is at -2.723815 -3.291365 -0.231930 ESP Fit Center 6201 is at -2.312501 -3.181154 -0.231930 ESP Fit Center 6202 is at -2.935086 -3.183493 -0.625579 ESP Fit Center 6203 is 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-3.969029 5.080856 1.478701 ESP Fit Center 6222 is at -4.338343 4.889493 1.478701 ESP Fit Center 6223 is at -4.642333 4.605586 1.478701 ESP Fit Center 6224 is at -4.858453 4.250191 1.478701 ESP Fit Center 6225 is at -4.970675 3.849667 1.478701 ESP Fit Center 6226 is at -2.746201 5.290786 1.151382 ESP Fit Center 6227 is at -3.145682 5.410383 1.151382 ESP Fit Center 6228 is at -3.561977 5.434629 1.151382 ESP Fit Center 6229 is at -3.972641 5.362218 1.151382 ESP Fit Center 6230 is at -4.355537 5.197053 1.151382 ESP Fit Center 6231 is at -4.690022 4.948038 1.151382 ESP Fit Center 6232 is at -4.958065 4.628597 1.151382 ESP Fit Center 6233 is at -5.145214 4.255953 1.151382 ESP Fit Center 6234 is at -5.241381 3.850193 1.151382 ESP Fit Center 6235 is at -5.241381 3.433193 1.151382 ESP Fit Center 6236 is at -2.459760 5.369916 0.777947 ESP Fit Center 6237 is at -2.840882 5.539602 0.777947 ESP Fit Center 6238 is at -3.248955 5.626341 0.777947 ESP Fit Center 6239 is at -3.666145 5.626341 0.777947 ESP Fit Center 6240 is at -4.074218 5.539602 0.777947 ESP Fit Center 6241 is at -4.455340 5.369916 0.777947 ESP Fit Center 6242 is at -4.792853 5.124698 0.777947 ESP Fit Center 6243 is at -5.072008 4.814666 0.777947 ESP Fit Center 6244 is at -5.280603 4.453369 0.777947 ESP Fit Center 6245 is at -5.409521 4.056598 0.777947 ESP Fit Center 6246 is at -5.453130 3.641693 0.777947 ESP Fit Center 6247 is at -2.646837 5.598929 0.372745 ESP Fit Center 6248 is at -3.044252 5.719483 0.372745 ESP Fit Center 6249 is at -3.457550 5.760189 0.372745 ESP Fit Center 6250 is at -3.870848 5.719483 0.372745 ESP Fit Center 6251 is at -4.268263 5.598929 0.372745 ESP Fit Center 6252 is at -4.634523 5.403158 0.372745 ESP Fit Center 6253 is at -4.955553 5.139696 0.372745 ESP Fit Center 6254 is at -5.219015 4.818667 0.372745 ESP Fit Center 6255 is at -5.414785 4.452407 0.372745 ESP Fit Center 6256 is at -5.535340 4.054991 0.372745 ESP Fit Center 6257 is at -5.576046 3.641693 0.372745 ESP Fit Center 6258 is at 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ESP Fit Center 6313 is at -3.665933 4.823494 -1.844624 ESP Fit Center 6314 is at -4.057566 4.680951 -1.844624 ESP Fit Center 6315 is at -4.376828 4.413059 -1.844624 ESP Fit Center 6316 is at -4.585211 4.052128 -1.844624 ESP Fit Center 6317 is at -4.657582 3.641693 -1.844624 ESP Fit Center 6318 is at -3.457550 4.468289 -2.044229 ESP Fit Center 6319 is at -3.870848 4.357547 -2.044229 ESP Fit Center 6320 is at -4.173403 4.054991 -2.044229 ESP Fit Center 6321 is at -5.250871 1.880926 2.223185 ESP Fit Center 6322 is at -5.361614 1.467628 2.223185 ESP Fit Center 6323 is at -5.454295 2.238994 2.023580 ESP Fit Center 6324 is at -5.662679 1.878063 2.023580 ESP Fit Center 6325 is at -5.735049 1.467628 2.023580 ESP Fit Center 6326 is at -5.415811 2.715428 1.754956 ESP Fit Center 6327 is at -5.719801 2.431521 1.754956 ESP Fit Center 6328 is at -5.935921 2.076126 1.754956 ESP Fit Center 6329 is at -6.048143 1.675602 1.754956 ESP Fit Center 6330 is at -5.433005 3.022988 1.427637 ESP Fit Center 6331 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Center 6368 is at -5.433005 3.022988 -0.972426 ESP Fit Center 6369 is at -5.767490 2.773973 -0.972426 ESP Fit Center 6370 is at -6.035532 2.454532 -0.972426 ESP Fit Center 6371 is at -6.222682 2.081888 -0.972426 ESP Fit Center 6372 is at -6.318848 1.676128 -0.972426 ESP Fit Center 6373 is at -5.415811 2.715428 -1.299745 ESP Fit Center 6374 is at -5.719801 2.431521 -1.299745 ESP Fit Center 6375 is at -5.935921 2.076126 -1.299745 ESP Fit Center 6376 is at -6.048143 1.675602 -1.299745 ESP Fit Center 6377 is at -5.454295 2.238994 -1.568369 ESP Fit Center 6378 is at -5.662679 1.878063 -1.568369 ESP Fit Center 6379 is at -4.517455 -1.163548 3.280533 ESP Fit Center 6380 is at -4.095082 -1.163548 3.247292 ESP Fit Center 6381 is at -4.728642 -1.529334 3.247292 ESP Fit Center 6382 is at -4.306269 -1.529334 3.247292 ESP Fit Center 6383 is at -3.683109 -1.163548 3.148386 ESP Fit Center 6384 is at -3.794890 -0.746375 3.148386 ESP Fit Center 6385 is at -5.240020 -1.580721 3.148386 ESP Fit Center 6386 is at -3.794890 -1.580721 3.148386 ESP Fit Center 6387 is at -3.291681 -1.163548 2.986251 ESP Fit Center 6388 is at -3.365604 -0.744309 2.986251 ESP Fit Center 6389 is at -3.578458 -0.375636 2.986251 ESP Fit Center 6390 is at -5.669306 -1.582788 2.986251 ESP Fit Center 6391 is at -3.365604 -1.582788 2.986251 ESP Fit Center 6392 is at -6.050399 -1.574299 2.764879 ESP Fit Center 6393 is at -3.143055 -1.957058 2.764879 ESP Fit Center 6394 is at -6.378776 -1.588383 2.489722 ESP Fit Center 6395 is at -6.237574 -1.991914 2.489722 ESP Fit Center 6396 is at -6.691910 -1.371184 2.167554 ESP Fit Center 6397 is at -6.613320 -1.778950 2.167554 ESP Fit Center 6398 is at -6.458979 -2.164474 2.167554 ESP Fit Center 6399 is at -3.485961 -3.515119 -0.253812 ESP Fit Center 6400 is at -3.131590 -0.867153 -2.327355 ESP Fit Center 6401 is at -3.248586 -0.468704 -2.327355 ESP Fit Center 6402 is at -3.415141 -0.855709 -2.649523 ESP Fit Center 6403 is at -3.743518 -0.869792 -2.924681 ESP Fit Center 6404 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Fit Center 6459 is at -6.466582 0.564046 2.433766 ESP Fit Center 6460 is at -6.653732 0.191401 2.433766 ESP Fit Center 6461 is at -6.749898 -0.214358 2.433766 ESP Fit Center 6462 is at -6.749898 -0.631358 2.433766 ESP Fit Center 6463 is at -6.653732 -1.037118 2.433766 ESP Fit Center 6464 is at -6.466582 -1.409762 2.433766 ESP Fit Center 6465 is at -5.963858 1.305364 2.060330 ESP Fit Center 6466 is at -6.301371 1.060146 2.060330 ESP Fit Center 6467 is at -6.580526 0.750114 2.060330 ESP Fit Center 6468 is at -6.789121 0.388817 2.060330 ESP Fit Center 6469 is at -6.918039 -0.007954 2.060330 ESP Fit Center 6470 is at -6.961647 -0.422858 2.060330 ESP Fit Center 6471 is at -6.464071 1.075145 1.655129 ESP Fit Center 6472 is at -6.727533 0.754115 1.655129 ESP Fit Center 6473 is at -6.923303 0.387855 1.655129 ESP Fit Center 6474 is at -6.663942 0.912365 1.233734 ESP Fit Center 6475 is at -4.539943 -2.112767 3.260179 ESP Fit Center 6476 is at -4.118548 -2.112767 3.218675 ESP Fit Center 6477 is 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-3.099671 2.300211 ESP Fit Center 6514 is at -5.772416 -3.419112 2.300211 ESP Fit Center 6515 is at -5.437931 -3.668127 2.300211 ESP Fit Center 6516 is at -5.055035 -3.833292 2.300211 ESP Fit Center 6517 is at -4.644370 -3.905703 2.300211 ESP Fit Center 6518 is at -4.228076 -3.881457 2.300211 ESP Fit Center 6519 is at -3.828594 -3.761860 2.300211 ESP Fit Center 6520 is at -3.467462 -3.553360 2.300211 ESP Fit Center 6521 is at -3.164147 -3.267197 2.300211 ESP Fit Center 6522 is at -2.935002 -2.918799 2.300211 ESP Fit Center 6523 is at -2.792380 -2.526948 2.300211 ESP Fit Center 6524 is at -6.154401 -3.285740 1.926775 ESP Fit Center 6525 is at -5.875247 -3.595772 1.926775 ESP Fit Center 6526 is at -5.537733 -3.840990 1.926775 ESP Fit Center 6527 is at -5.156612 -4.010676 1.926775 ESP Fit Center 6528 is at -4.748538 -4.097415 1.926775 ESP Fit Center 6529 is at -4.331349 -4.097415 1.926775 ESP Fit Center 6530 is at -3.923275 -4.010676 1.926775 ESP Fit Center 6531 is at -3.542154 -3.840990 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ESP Fit Center 6550 is at -3.287021 -3.872251 1.100179 ESP Fit Center 6551 is at -2.976678 -3.603338 1.100179 ESP Fit Center 6552 is at -2.722836 -3.280551 1.100179 ESP Fit Center 6553 is at -5.350657 -4.070003 0.678784 ESP Fit Center 6554 is at -4.953242 -4.190557 0.678784 ESP Fit Center 6555 is at -4.539943 -4.231264 0.678784 ESP Fit Center 6556 is at -4.126645 -4.190557 0.678784 ESP Fit Center 6557 is at -3.729230 -4.070003 0.678784 ESP Fit Center 6558 is at -3.362970 -3.874233 0.678784 ESP Fit Center 6559 is at -3.041940 -3.610770 0.678784 ESP Fit Center 6560 is at -5.156612 -4.010676 0.273583 ESP Fit Center 6561 is at -4.748538 -4.097415 0.273583 ESP Fit Center 6562 is at -4.331349 -4.097415 0.273583 ESP Fit Center 6563 is at -3.923275 -4.010676 0.273583 ESP Fit Center 6564 is at -3.542154 -3.840990 0.273583 ESP Fit Center 6565 is at -3.204640 -3.595772 0.273583 ESP Fit Center 6566 is at -4.644370 -3.905703 -0.099853 ESP Fit Center 6567 is at -4.228076 -3.881457 -0.099853 ESP Fit 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-3.406739 ESP Fit Center 6873 is at -5.434120 -0.712203 -3.406739 ESP Fit Center 6874 is at -5.012725 -0.712203 -3.406739 ESP Fit Center 6875 is at -5.223422 -0.347264 -3.448243 ESP Fit Center 6876 is at -7.179240 -0.969738 2.109533 ESP Fit Center 6877 is at -6.968543 -0.604799 2.068030 ESP Fit Center 6878 is at -7.389938 -0.604799 2.068030 ESP Fit Center 6879 is at -7.600635 -0.969738 2.068030 ESP Fit Center 6880 is at -7.389938 -1.334677 2.068030 ESP Fit Center 6881 is at -7.179240 -0.143142 1.945113 ESP Fit Center 6882 is at -7.592538 -0.253885 1.945113 ESP Fit Center 6883 is at -7.895094 -0.556440 1.945113 ESP Fit Center 6884 is at -8.005836 -0.969738 1.945113 ESP Fit Center 6885 is at -7.895094 -1.383036 1.945113 ESP Fit Center 6886 is at -6.970857 0.212063 1.745508 ESP Fit Center 6887 is at -7.387624 0.212063 1.745508 ESP Fit Center 6888 is at -7.779256 0.069520 1.745508 ESP Fit Center 6889 is at -8.098518 -0.198372 1.745508 ESP Fit Center 6890 is at -8.306901 -0.559303 1.745508 ESP Fit Center 6891 is at -8.379272 -0.969738 1.745508 ESP Fit Center 6892 is at -8.306901 -1.380173 1.745508 ESP Fit Center 6893 is at -8.098518 -1.741103 1.745508 ESP Fit Center 6894 is at -7.283470 0.554052 1.476884 ESP Fit Center 6895 is at -7.690719 0.469425 1.476884 ESP Fit Center 6896 is at -8.060033 0.278062 1.476884 ESP Fit Center 6897 is at -8.364023 -0.005845 1.476884 ESP Fit Center 6898 is at -8.580144 -0.361240 1.476884 ESP Fit Center 6899 is at -8.692365 -0.761764 1.476884 ESP Fit Center 6900 is at -8.692365 -1.177712 1.476884 ESP Fit Center 6901 is at -8.580144 -1.578236 1.476884 ESP Fit Center 6902 is at -6.867373 0.798952 1.149565 ESP Fit Center 6903 is at -7.283667 0.823198 1.149565 ESP Fit Center 6904 is at -7.694332 0.750787 1.149565 ESP Fit Center 6905 is at -8.077227 0.585622 1.149565 ESP Fit Center 6906 is at -8.411713 0.336607 1.149565 ESP Fit Center 6907 is at -8.679755 0.017166 1.149565 ESP Fit Center 6908 is at -8.866904 -0.355478 1.149565 ESP Fit Center 6909 is at -8.963071 -0.761238 1.149565 ESP Fit Center 6910 is at -8.963071 -1.178238 1.149565 ESP Fit Center 6911 is at -8.866904 -1.583997 1.149565 ESP Fit Center 6912 is at -6.970645 1.014910 0.776130 ESP Fit Center 6913 is at -7.387835 1.014910 0.776130 ESP Fit Center 6914 is at -7.795908 0.928171 0.776130 ESP Fit Center 6915 is at -8.177030 0.758485 0.776130 ESP Fit Center 6916 is at -8.514544 0.513267 0.776130 ESP Fit Center 6917 is at -8.793698 0.203234 0.776130 ESP Fit Center 6918 is at -9.002293 -0.158062 0.776130 ESP Fit Center 6919 is at -9.131212 -0.554834 0.776130 ESP Fit Center 6920 is at -9.174820 -0.969738 0.776130 ESP Fit Center 6921 is at -9.131212 -1.384642 0.776130 ESP Fit Center 6922 is at -9.002293 -1.781413 0.776130 ESP Fit Center 6923 is at -6.765942 1.108052 0.370929 ESP Fit Center 6924 is at -7.179240 1.148758 0.370929 ESP Fit Center 6925 is at -7.592538 1.108052 0.370929 ESP Fit Center 6926 is at -7.989954 0.987497 0.370929 ESP Fit Center 6927 is at -8.356214 0.791727 0.370929 ESP Fit Center 6928 is at -8.677243 0.528265 0.370929 ESP Fit Center 6929 is at -8.940705 0.207236 0.370929 ESP Fit Center 6930 is at -9.136476 -0.159024 0.370929 ESP Fit Center 6931 is at -9.257030 -0.556440 0.370929 ESP Fit Center 6932 is at -9.297736 -0.969738 0.370929 ESP Fit Center 6933 is at -9.257030 -1.383036 0.370929 ESP Fit Center 6934 is at -6.670001 1.129375 -0.050467 ESP Fit Center 6935 is at -7.076463 1.187816 -0.050467 ESP Fit Center 6936 is at -7.486640 1.168276 -0.050467 ESP Fit Center 6937 is at -7.885707 1.071464 -0.050467 ESP Fit Center 6938 is at -8.259240 0.900877 -0.050467 ESP Fit Center 6939 is at -8.593739 0.662681 -0.050467 ESP Fit Center 6940 is at -8.877115 0.365486 -0.050467 ESP Fit Center 6941 is at -9.099125 0.020031 -0.050467 ESP Fit Center 6942 is at -9.251745 -0.361196 -0.050467 ESP Fit Center 6943 is at -9.329460 -0.764417 -0.050467 ESP Fit Center 6944 is at -9.329460 -1.175059 -0.050467 ESP Fit Center 6945 is at -6.765942 1.108052 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-1.250498 ESP Fit Center 6964 is at -6.777243 -2.535526 2.017675 ESP Fit Center 6965 is at -7.198638 -2.535526 1.976172 ESP Fit Center 6966 is at -6.987941 -2.900465 1.976172 ESP Fit Center 6967 is at -6.566546 -2.900465 1.976172 ESP Fit Center 6968 is at -7.603839 -2.535526 1.853255 ESP Fit Center 6969 is at -7.493096 -2.948825 1.853255 ESP Fit Center 6970 is at -7.190541 -3.251380 1.853255 ESP Fit Center 6971 is at -6.777243 -3.362123 1.853255 ESP Fit Center 6972 is at -6.363945 -3.251380 1.853255 ESP Fit Center 6973 is at -7.977275 -2.535526 1.653650 ESP Fit Center 6974 is at -7.904904 -2.945961 1.653650 ESP Fit Center 6975 is at -7.696521 -3.306892 1.653650 ESP Fit Center 6976 is at -7.377259 -3.574784 1.653650 ESP Fit Center 6977 is at -6.985626 -3.717327 1.653650 ESP Fit Center 6978 is at -6.568860 -3.717327 1.653650 ESP Fit Center 6979 is at -6.177227 -3.574784 1.653650 ESP Fit Center 6980 is at -8.290368 -2.743501 1.385026 ESP Fit Center 6981 is at -8.178146 -3.144025 1.385026 ESP Fit Center 6982 is at -7.962026 -3.499419 1.385026 ESP Fit Center 6983 is at -7.658036 -3.783326 1.385026 ESP Fit Center 6984 is at -7.288722 -3.974689 1.385026 ESP Fit Center 6985 is at -6.881473 -4.059316 1.385026 ESP Fit Center 6986 is at -6.466494 -4.030931 1.385026 ESP Fit Center 6987 is at -6.074562 -3.891639 1.385026 ESP Fit Center 6988 is at -8.561074 -2.744026 1.057707 ESP Fit Center 6989 is at -8.464907 -3.149786 1.057707 ESP Fit Center 6990 is at -8.277758 -3.522430 1.057707 ESP Fit Center 6991 is at -8.009715 -3.841871 1.057707 ESP Fit Center 6992 is at -7.675230 -4.090886 1.057707 ESP Fit Center 6993 is at -7.292334 -4.256051 1.057707 ESP Fit Center 6994 is at -6.881670 -4.328462 1.057707 ESP Fit Center 6995 is at -6.465375 -4.304216 1.057707 ESP Fit Center 6996 is at -6.065894 -4.184619 1.057707 ESP Fit Center 6997 is at -5.704762 -3.976119 1.057707 ESP Fit Center 6998 is at -8.729215 -2.950431 0.684272 ESP Fit Center 6999 is at -8.600296 -3.347202 0.684272 ESP Fit Center 7000 is at -8.391701 -3.708499 0.684272 ESP Fit Center 7001 is at -8.112547 -4.018531 0.684272 ESP Fit Center 7002 is at -7.775033 -4.263749 0.684272 ESP Fit Center 7003 is at -7.393911 -4.433436 0.684272 ESP Fit Center 7004 is at -6.985838 -4.520174 0.684272 ESP Fit Center 7005 is at -6.568648 -4.520174 0.684272 ESP Fit Center 7006 is at -6.160575 -4.433436 0.684272 ESP Fit Center 7007 is at -5.779453 -4.263749 0.684272 ESP Fit Center 7008 is at -8.734478 -3.346240 0.279071 ESP Fit Center 7009 is at -8.538708 -3.712500 0.279071 ESP Fit Center 7010 is at -8.275246 -4.033529 0.279071 ESP Fit Center 7011 is at -7.954217 -4.296992 0.279071 ESP Fit Center 7012 is at -7.587956 -4.492762 0.279071 ESP Fit Center 7013 is at -7.190541 -4.613316 0.279071 ESP Fit Center 7014 is at -6.777243 -4.654023 0.279071 ESP Fit Center 7015 is at -6.363945 -4.613316 0.279071 ESP Fit Center 7016 is at -5.966530 -4.492762 0.279071 ESP Fit Center 7017 is at -5.600270 -4.296992 0.279071 ESP Fit Center 7018 is at -5.279240 -4.033529 0.279071 ESP Fit Center 7019 is at -8.697128 -3.525296 -0.142325 ESP Fit Center 7020 is at -8.475118 -3.870750 -0.142325 ESP Fit Center 7021 is at -8.191742 -4.167946 -0.142325 ESP Fit Center 7022 is at -7.857243 -4.406141 -0.142325 ESP Fit Center 7023 is at -7.483710 -4.576728 -0.142325 ESP Fit Center 7024 is at -7.084643 -4.673541 -0.142325 ESP Fit Center 7025 is at -6.674466 -4.693080 -0.142325 ESP Fit Center 7026 is at -6.268004 -4.634639 -0.142325 ESP Fit Center 7027 is at -5.879947 -4.500332 -0.142325 ESP Fit Center 7028 is at -5.524320 -4.295010 -0.142325 ESP Fit Center 7029 is at -5.213978 -4.026097 -0.142325 ESP Fit Center 7030 is at -8.538708 -3.712500 -0.563720 ESP Fit Center 7031 is at -8.275246 -4.033529 -0.563720 ESP Fit Center 7032 is at -7.954217 -4.296992 -0.563720 ESP Fit Center 7033 is at -7.587956 -4.492762 -0.563720 ESP Fit Center 7034 is at -7.190541 -4.613316 -0.563720 ESP Fit Center 7035 is at -6.777243 -4.654023 -0.563720 ESP Fit Center 7036 is at -6.363945 -4.613316 -0.563720 ESP Fit Center 7037 is at -5.966530 -4.492762 -0.563720 ESP Fit Center 7038 is at -5.600270 -4.296992 -0.563720 ESP Fit Center 7039 is at -5.279240 -4.033529 -0.563720 ESP Fit Center 7040 is at -8.391701 -3.708499 -0.968921 ESP Fit Center 7041 is at -8.112547 -4.018531 -0.968921 ESP Fit Center 7042 is at -7.775033 -4.263749 -0.968921 ESP Fit Center 7043 is at -7.393911 -4.433436 -0.968921 ESP Fit Center 7044 is at -6.985838 -4.520174 -0.968921 ESP Fit Center 7045 is at -6.568648 -4.520174 -0.968921 ESP Fit Center 7046 is at -6.160575 -4.433436 -0.968921 ESP Fit Center 7047 is at -5.779453 -4.263749 -0.968921 ESP Fit Center 7048 is at -7.675230 -4.090886 -1.342356 ESP Fit Center 7049 is at -7.292334 -4.256051 -1.342356 ESP Fit Center 7050 is at -6.881670 -4.328462 -1.342356 ESP Fit Center 7051 is at -6.465375 -4.304216 -1.342356 ESP Fit Center 7052 is at -6.065894 -4.184619 -1.342356 ESP Fit Center 7053 is at 7.757479 -0.665049 1.020619 ESP Fit Center 7054 is at 7.784289 -1.063082 0.626349 ESP Fit Center 7055 is at 7.869488 -0.662252 0.626349 ESP Fit Center 7056 is at 7.246564 -2.336400 -0.415057 ESP Fit Center 7057 is at 7.543657 -2.049967 -0.415057 ESP Fit Center 7058 is at 6.346009 -2.957095 -0.809328 ESP Fit Center 7059 is at 6.725954 -2.803587 -0.809328 ESP Fit Center 7060 is at 7.080838 -2.598694 -0.809328 ESP Fit Center 7061 is at 7.403753 -2.346406 -0.809328 ESP Fit Center 7062 is at 7.112016 2.317713 -1.214969 ESP Fit Center 7063 is at 6.750395 2.526495 -1.214969 ESP Fit Center 7064 is at 6.363237 -3.010120 -1.214969 ESP Fit Center 7065 is at 6.750395 -2.853698 -1.214969 ESP Fit Center 7066 is at 7.112016 -2.644916 -1.214969 ESP Fit Center 7067 is at 7.441060 -2.387839 -1.214969 ESP Fit Center 7068 is at 7.112016 2.317713 -1.624423 ESP Fit Center 7069 is at 6.750395 2.526495 -1.624423 ESP Fit Center 7070 is at 6.750395 -2.853698 -1.624423 ESP Fit Center 7071 is at 7.112016 -2.644916 -1.624423 ESP Fit Center 7072 is at 7.441060 -2.387839 -1.624423 ESP Fit Center 7073 is at 7.080838 2.271491 -2.030064 ESP Fit Center 7074 is at 6.725954 2.476383 -2.030064 ESP Fit Center 7075 is at 7.080838 -2.598694 -2.030064 ESP Fit Center 7076 is at 7.403753 -2.346406 -2.030064 ESP Fit Center 7077 is at 7.246564 2.009197 -2.424335 ESP Fit Center 7078 is at 6.910933 2.249321 -2.424335 ESP Fit Center 7079 is at 6.910933 -2.576524 -2.424335 ESP Fit Center 7080 is at 7.246564 -2.336400 -2.424335 ESP Fit Center 7081 is at 7.321837 1.719887 -2.799891 ESP Fit Center 7082 is at 7.004005 1.991341 -2.799891 ESP Fit Center 7083 is at 7.004005 -2.318544 -2.799891 ESP Fit Center 7084 is at 7.321837 -2.047091 -2.799891 ESP Fit Center 7085 is at 7.345243 1.376109 -3.149737 ESP Fit Center 7086 is at 7.057602 1.676228 -3.149737 ESP Fit Center 7087 is at 6.723377 1.923419 -3.149737 ESP Fit Center 7088 is at 2.996267 0.044250 -3.149737 ESP Fit Center 7089 is at 2.996267 -0.371453 -3.149737 ESP Fit Center 7090 is at 7.057602 -2.003432 -3.149737 ESP Fit Center 7091 is at 7.345243 -1.703312 -3.149737 ESP Fit Center 7092 is at 7.282803 1.021758 -3.467355 ESP Fit Center 7093 is at 7.025140 1.349402 -3.467355 ESP Fit Center 7094 is at 6.710127 1.622363 -3.467355 ESP Fit Center 7095 is at 3.255768 0.044809 -3.467355 ESP Fit Center 7096 is at 3.255768 -0.372013 -3.467355 ESP Fit Center 7097 is at 7.025140 -1.676605 -3.467355 ESP Fit Center 7098 is at 7.282803 -1.348961 -3.467355 ESP Fit Center 7099 is at 7.331611 -0.163602 -3.746830 ESP Fit Center 7100 is at 7.287348 0.243394 -3.746830 ESP Fit Center 7101 is at 7.156627 0.631359 -3.746830 ESP Fit Center 7102 is at 6.945562 0.982153 -3.746830 ESP Fit Center 7103 is at 6.664021 1.279372 -3.746830 ESP Fit Center 7104 is at 3.556182 0.041096 -3.746830 ESP Fit Center 7105 is at 3.556182 -0.368300 -3.746830 ESP Fit Center 7106 is at 6.664021 -1.606576 -3.746830 ESP Fit Center 7107 is at 6.945562 -1.309356 -3.746830 ESP Fit Center 7108 is at 7.156627 -0.958563 -3.746830 ESP Fit Center 7109 is at 7.287348 -0.570597 -3.746830 ESP Fit Center 7110 is at 6.997100 -0.163602 -3.982954 ESP Fit Center 7111 is at 6.939297 0.256945 -3.982954 ESP Fit Center 7112 is at 6.770175 0.646301 -3.982954 ESP Fit Center 7113 is at 6.502279 0.975590 -3.982954 ESP Fit Center 7114 is at 6.155475 1.220391 -3.982954 ESP Fit Center 7115 is at 3.894114 0.048648 -3.982954 ESP Fit Center 7116 is at 3.894114 -0.375852 -3.982954 ESP Fit Center 7117 is at 6.502279 -1.302794 -3.982954 ESP Fit Center 7118 is at 6.770175 -0.973504 -3.982954 ESP Fit Center 7119 is at 6.939297 -0.584148 -3.982954 ESP Fit Center 7120 is at 6.633551 -0.163602 -4.171330 ESP Fit Center 7121 is at 6.561471 0.245182 -4.171330 ESP Fit Center 7122 is at 6.353926 0.604660 -4.171330 ESP Fit Center 7123 is at 6.035949 0.871475 -4.171330 ESP Fit Center 7124 is at 4.315224 0.245182 -4.171330 ESP Fit Center 7125 is at 4.243144 -0.163602 -4.171330 ESP Fit Center 7126 is at 6.353926 -0.931864 -4.171330 ESP Fit Center 7127 is at 6.561471 -0.572385 -4.171330 ESP Fit Center 7128 is at 6.247738 -0.163602 -4.308448 ESP Fit Center 7129 is at 6.139300 0.241093 -4.308448 ESP Fit Center 7130 is at 5.843043 0.537351 -4.308448 ESP Fit Center 7131 is at 5.438348 0.645789 -4.308448 ESP Fit Center 7132 is at 5.033653 0.537351 -4.308448 ESP Fit Center 7133 is at 4.737395 0.241093 -4.308448 ESP Fit Center 7134 is at 4.628957 -0.163602 -4.308448 ESP Fit Center 7135 is at 4.737395 -0.568297 -4.308448 ESP Fit Center 7136 is at 5.843043 -0.864554 -4.308448 ESP Fit Center 7137 is at 6.139300 -0.568297 -4.308448 ESP Fit Center 7138 is at 5.846848 -0.163602 -4.391754 ESP Fit Center 7139 is at 5.642598 0.190170 -4.391754 ESP Fit Center 7140 is at 5.234098 0.190170 -4.391754 ESP Fit Center 7141 is at 5.029848 -0.163602 -4.391754 ESP Fit Center 7142 is at 5.234098 -0.517373 -4.391754 ESP Fit Center 7143 is at 5.642598 -0.517373 -4.391754 ESP Fit Center 7144 is at 5.438348 -0.163602 -4.419696 ESP Fit Center 7145 is at 7.584142 0.885987 2.432973 ESP Fit Center 7146 is at 7.544581 1.300283 2.432973 ESP Fit Center 7147 is at 7.427330 1.699604 2.432973 ESP Fit Center 7148 is at 7.236625 2.069519 2.432973 ESP Fit Center 7149 is at 6.979360 2.396659 2.432973 ESP Fit Center 7150 is at 6.664833 2.669198 2.432973 ESP Fit Center 7151 is at 6.304410 2.877288 2.432973 ESP Fit Center 7152 is at 5.911120 3.013407 2.432973 ESP Fit Center 7153 is at 5.499177 3.072636 2.432973 ESP Fit Center 7154 is at 5.083468 3.052833 2.432973 ESP Fit Center 7155 is at 4.679020 2.954715 2.432973 ESP Fit Center 7156 is at 4.300450 2.781828 2.432973 ESP Fit Center 7157 is at 7.819885 0.885987 2.087201 ESP Fit Center 7158 is at 7.785005 1.295792 2.087201 ESP Fit Center 7159 is at 7.681370 1.693808 2.087201 ESP Fit Center 7160 is at 7.511960 2.068585 2.087201 ESP Fit Center 7161 is at 7.281650 2.409340 2.087201 ESP Fit Center 7162 is at 6.997065 2.706271 2.087201 ESP Fit Center 7163 is at 6.666391 2.950836 2.087201 ESP Fit Center 7164 is at 6.299143 3.135999 2.087201 ESP Fit Center 7165 is at 5.905884 3.256433 2.087201 ESP Fit Center 7166 is at 5.497928 3.308674 2.087201 ESP Fit Center 7167 is at 5.087012 3.291218 2.087201 ESP Fit Center 7168 is at 4.684956 3.204568 2.087201 ESP Fit Center 7169 is at 4.303328 3.051217 2.087201 ESP Fit Center 7170 is at 3.953105 2.835577 2.087201 ESP Fit Center 7171 is at 7.281650 -0.637365 2.087201 ESP Fit Center 7172 is at 7.511960 -0.296610 2.087201 ESP Fit Center 7173 is at 7.681370 0.078166 2.087201 ESP Fit Center 7174 is at 7.785005 0.476182 2.087201 ESP Fit Center 7175 is at 8.001460 0.885987 1.710156 ESP Fit Center 7176 is at 7.969370 1.293725 1.710156 ESP Fit Center 7177 is at 7.873892 1.691424 1.710156 ESP Fit Center 7178 is at 7.717374 2.069289 1.710156 ESP Fit Center 7179 is at 7.503673 2.418018 1.710156 ESP Fit Center 7180 is at 7.238050 2.729023 1.710156 ESP Fit Center 7181 is at 6.927044 2.994647 1.710156 ESP Fit Center 7182 is at 6.578316 3.208348 1.710156 ESP Fit Center 7183 is at 6.200450 3.364865 1.710156 ESP Fit Center 7184 is at 5.802752 3.460344 1.710156 ESP Fit Center 7185 is at 5.395014 3.492434 1.710156 ESP Fit Center 7186 is at 4.987276 3.460344 1.710156 ESP Fit Center 7187 is at 4.589577 3.364865 1.710156 ESP Fit Center 7188 is at 4.211712 3.208348 1.710156 ESP Fit Center 7189 is at 7.503673 -0.646044 1.710156 ESP Fit Center 7190 is at 7.717374 -0.297315 1.710156 ESP Fit Center 7191 is at 7.873892 0.080551 1.710156 ESP Fit Center 7192 is at 7.969370 0.478249 1.710156 ESP Fit Center 7193 is at 8.124812 0.885987 1.310260 ESP Fit Center 7194 is at 8.092820 1.302689 1.310260 ESP Fit Center 7195 is at 7.997593 1.709624 1.310260 ESP Fit Center 7196 is at 7.841365 2.097253 1.310260 ESP Fit Center 7197 is at 7.627796 2.456491 1.310260 ESP Fit Center 7198 is at 7.361892 2.778918 1.310260 ESP Fit Center 7199 is at 7.049887 3.056976 1.310260 ESP Fit Center 7200 is at 6.699092 3.284148 1.310260 ESP Fit Center 7201 is at 6.317731 3.455110 1.310260 ESP Fit Center 7202 is at 5.914743 3.565853 1.310260 ESP Fit Center 7203 is at 5.499572 3.613782 1.310260 ESP Fit Center 7204 is at 5.081951 3.597774 1.310260 ESP Fit Center 7205 is at 4.671668 3.518205 1.310260 ESP Fit Center 7206 is at 4.278339 3.376938 1.310260 ESP Fit Center 7207 is at 7.841365 -0.325278 1.310260 ESP Fit Center 7208 is at 7.997593 0.062351 1.310260 ESP Fit Center 7209 is at 8.092820 0.469286 1.310260 ESP Fit Center 7210 is at 8.187184 0.885987 0.896446 ESP Fit Center 7211 is at 8.155998 1.302139 0.896446 ESP Fit Center 7212 is at 8.063136 1.708994 0.896446 ESP Fit Center 7213 is at 7.910672 2.097465 0.896446 ESP Fit Center 7214 is at 7.702013 2.458873 0.896446 ESP Fit Center 7215 is at 7.441820 2.785146 0.896446 ESP Fit Center 7216 is at 7.135904 3.068994 0.896446 ESP Fit Center 7217 is at 6.791099 3.304078 0.896446 ESP Fit Center 7218 is at 6.415108 3.485146 0.896446 ESP Fit Center 7219 is at 6.016330 3.608152 0.896446 ESP Fit Center 7220 is at 5.603673 3.670350 0.896446 ESP Fit Center 7221 is at 5.186354 3.670350 0.896446 ESP Fit Center 7222 is at 4.773697 3.608152 0.896446 ESP Fit Center 7223 is at 7.910672 -0.325490 0.896446 ESP Fit Center 7224 is at 8.063136 0.062981 0.896446 ESP Fit Center 7225 is at 8.155998 0.469836 0.896446 ESP Fit Center 7226 is at 8.187184 0.885987 0.477957 ESP Fit Center 7227 is at 8.155998 1.302139 0.477957 ESP Fit Center 7228 is at 8.063136 1.708994 0.477957 ESP Fit Center 7229 is at 7.910672 2.097465 0.477957 ESP Fit Center 7230 is at 7.702013 2.458873 0.477957 ESP Fit Center 7231 is at 7.441820 2.785146 0.477957 ESP Fit Center 7232 is at 7.135904 3.068994 0.477957 ESP Fit Center 7233 is at 6.791099 3.304078 0.477957 ESP Fit Center 7234 is at 6.415108 3.485146 0.477957 ESP Fit Center 7235 is at 6.016330 3.608152 0.477957 ESP Fit Center 7236 is at 5.603673 3.670350 0.477957 ESP Fit Center 7237 is at 5.186354 3.670350 0.477957 ESP Fit Center 7238 is at 4.773697 3.608152 0.477957 ESP Fit Center 7239 is at 8.063136 0.062981 0.477957 ESP Fit Center 7240 is at 8.155998 0.469836 0.477957 ESP Fit Center 7241 is at 8.124812 0.885987 0.064143 ESP Fit Center 7242 is at 8.092820 1.302689 0.064143 ESP Fit Center 7243 is at 7.997593 1.709624 0.064143 ESP Fit Center 7244 is at 7.841365 2.097253 0.064143 ESP Fit Center 7245 is at 7.627796 2.456491 0.064143 ESP Fit Center 7246 is at 7.361892 2.778918 0.064143 ESP Fit Center 7247 is at 7.049887 3.056976 0.064143 ESP Fit Center 7248 is at 6.699092 3.284148 0.064143 ESP Fit Center 7249 is at 6.317731 3.455110 0.064143 ESP Fit Center 7250 is at 5.914743 3.565853 0.064143 ESP Fit Center 7251 is at 5.499572 3.613782 0.064143 ESP Fit Center 7252 is at 5.081951 3.597774 0.064143 ESP Fit Center 7253 is at 7.873892 1.691424 -0.335754 ESP Fit Center 7254 is at 7.717374 2.069289 -0.335754 ESP Fit Center 7255 is at 7.503673 2.418018 -0.335754 ESP Fit Center 7256 is at 7.238050 2.729023 -0.335754 ESP Fit Center 7257 is at 6.927044 2.994647 -0.335754 ESP Fit Center 7258 is at 6.578316 3.208348 -0.335754 ESP Fit Center 7259 is at 6.200450 3.364865 -0.335754 ESP Fit Center 7260 is at 5.802752 3.460344 -0.335754 ESP Fit Center 7261 is at 5.395014 3.492434 -0.335754 ESP Fit Center 7262 is at 4.987276 3.460344 -0.335754 ESP Fit Center 7263 is at 7.511960 2.068585 -0.712799 ESP Fit Center 7264 is at 7.281650 2.409340 -0.712799 ESP Fit Center 7265 is at 6.997065 2.706271 -0.712799 ESP Fit Center 7266 is at 6.666391 2.950836 -0.712799 ESP Fit Center 7267 is at 6.299143 3.135999 -0.712799 ESP Fit Center 7268 is at 5.905884 3.256433 -0.712799 ESP Fit Center 7269 is at 5.497928 3.308674 -0.712799 ESP Fit Center 7270 is at 5.087012 3.291218 -0.712799 ESP Fit Center 7271 is at 6.979360 2.396659 -1.058570 ESP Fit Center 7272 is at 6.664833 2.669198 -1.058570 ESP Fit Center 7273 is at 6.304410 2.877288 -1.058570 ESP Fit Center 7274 is at 5.911120 3.013407 -1.058570 ESP Fit Center 7275 is at 5.499177 3.072636 -1.058570 ESP Fit Center 7276 is at 5.083468 3.052833 -1.058570 ESP Fit Center 7277 is at 1.541030 -1.673005 3.242114 ESP Fit Center 7278 is at 1.949530 -1.673005 3.214171 ESP Fit Center 7279 is at 1.745280 -1.319234 3.214171 ESP Fit Center 7280 is at 1.336780 -1.319234 3.214171 ESP Fit Center 7281 is at 1.132530 -1.673005 3.214171 ESP Fit Center 7282 is at 1.336780 -2.026777 3.214171 ESP Fit Center 7283 is at 1.745280 -2.026777 3.214171 ESP Fit Center 7284 is at 2.241982 -1.268310 3.130866 ESP Fit Center 7285 is at 1.945725 -0.972053 3.130866 ESP Fit Center 7286 is at 1.541030 -0.863615 3.130866 ESP Fit Center 7287 is at 1.136335 -0.972053 3.130866 ESP Fit Center 7288 is at 0.840077 -1.268310 3.130866 ESP Fit Center 7289 is at 0.731639 -1.673005 3.130866 ESP Fit Center 7290 is at 0.840077 -2.077700 3.130866 ESP Fit Center 7291 is at 1.136335 -2.373958 3.130866 ESP Fit Center 7292 is at 1.541030 -2.482396 3.130866 ESP Fit Center 7293 is at 1.945725 -2.373958 3.130866 ESP Fit Center 7294 is at 2.241982 -2.077700 3.130866 ESP Fit Center 7295 is at 2.138631 -0.637929 2.993748 ESP Fit Center 7296 is at 0.345826 -1.673005 2.993748 ESP Fit Center 7297 is at 0.417906 -2.081789 2.993748 ESP Fit Center 7298 is at 0.625451 -2.441267 2.993748 ESP Fit Center 7299 is at 0.943428 -2.708082 2.993748 ESP Fit Center 7300 is at 1.333485 -2.850051 2.993748 ESP Fit Center 7301 is at 1.748575 -2.850051 2.993748 ESP Fit Center 7302 is at 2.138631 -2.708082 2.993748 ESP Fit Center 7303 is at 0.111325 -2.294014 2.805372 ESP Fit Center 7304 is at 0.331888 -2.656715 2.805372 ESP Fit Center 7305 is at 0.642128 -2.946459 2.805372 ESP Fit Center 7306 is at 1.019035 -3.141756 2.805372 ESP Fit Center 7307 is at 1.434657 -3.228123 2.805372 ESP Fit Center 7308 is at 1.858167 -3.199154 2.805372 ESP Fit Center 7309 is at 2.258157 -3.056998 2.805372 ESP Fit Center 7310 is at -0.081227 -2.649085 2.569248 ESP Fit Center 7311 is at 0.166529 -2.975002 2.569248 ESP Fit Center 7312 is at 0.478555 -3.240039 2.569248 ESP Fit Center 7313 is at 0.840261 -3.431803 2.569248 ESP Fit Center 7314 is at 1.234734 -3.541328 2.569248 ESP Fit Center 7315 is at 1.643529 -3.563492 2.569248 ESP Fit Center 7316 is at 2.047531 -3.497260 2.569248 ESP Fit Center 7317 is at -0.182398 -3.028324 2.289773 ESP Fit Center 7318 is at 0.105242 -3.329992 2.289773 ESP Fit Center 7319 is at 0.444776 -3.571773 2.289773 ESP Fit Center 7320 is at 0.823931 -3.744927 2.289773 ESP Fit Center 7321 is at 1.229003 -3.843197 2.289773 ESP Fit Center 7322 is at 1.645353 -3.863030 2.289773 ESP Fit Center 7323 is at 2.057933 -3.803710 2.289773 ESP Fit Center 7324 is at -0.228419 -3.368885 1.972155 ESP Fit Center 7325 is at 0.083637 -3.643530 1.972155 ESP Fit Center 7326 is at 0.437621 -3.861486 1.972155 ESP Fit Center 7327 is at 0.823348 -4.016484 1.972155 ESP Fit Center 7328 is at 1.229720 -4.104064 1.972155 ESP Fit Center 7329 is at 1.645049 -4.121707 1.972155 ESP Fit Center 7330 is at -0.342459 -3.556494 1.622309 ESP Fit Center 7331 is at -0.024628 -3.827948 1.622309 ESP Fit Center 7332 is at 0.331755 -4.046340 1.622309 ESP Fit Center 7333 is at 0.717915 -4.206292 1.622309 ESP Fit Center 7334 is at 1.124342 -4.303867 1.622309 ESP Fit Center 7335 is at 1.541030 -4.336661 1.622309 ESP Fit Center 7336 is at -0.103759 -3.971999 1.246752 ESP Fit Center 7337 is at 0.248505 -4.186982 1.246752 ESP Fit Center 7338 is at 0.628317 -4.348385 1.246752 ESP Fit Center 7339 is at 1.027582 -4.452766 1.246752 ESP Fit Center 7340 is at 1.437790 -4.497902 1.246752 ESP Fit Center 7341 is at -0.267323 -3.987592 0.852482 ESP Fit Center 7342 is at 0.072404 -4.216740 0.852482 ESP Fit Center 7343 is at 0.440716 -4.396378 0.852482 ESP Fit Center 7344 is at 0.830444 -4.523009 0.852482 ESP Fit Center 7345 is at 1.234003 -4.594167 0.852482 ESP Fit Center 7346 is at 1.643538 -4.608468 0.852482 ESP Fit Center 7347 is at -0.301649 -4.031526 0.446841 ESP Fit Center 7348 is at 0.044527 -4.265025 0.446841 ESP Fit Center 7349 is at 0.419830 -4.448072 0.446841 ESP Fit Center 7350 is at 0.816956 -4.577106 0.446841 ESP Fit Center 7351 is at 1.228175 -4.649616 0.446841 ESP Fit Center 7352 is at 1.645484 -4.664188 0.446841 ESP Fit Center 7353 is at -0.301649 -4.031526 0.037386 ESP Fit Center 7354 is at 0.044527 -4.265025 0.037386 ESP Fit Center 7355 is at 0.419830 -4.448072 0.037386 ESP Fit Center 7356 is at 0.816956 -4.577106 0.037386 ESP Fit Center 7357 is at 1.228175 -4.649616 0.037386 ESP Fit Center 7358 is at 1.645484 -4.664188 0.037386 ESP Fit Center 7359 is at -0.267323 -3.987592 -0.368254 ESP Fit Center 7360 is at 0.072404 -4.216740 -0.368254 ESP Fit Center 7361 is at 0.440716 -4.396378 -0.368254 ESP Fit Center 7362 is at 0.830444 -4.523009 -0.368254 ESP Fit Center 7363 is at 1.234003 -4.594167 -0.368254 ESP Fit Center 7364 is at 1.643538 -4.608468 -0.368254 ESP Fit Center 7365 is at -0.420967 -3.708016 -0.762525 ESP Fit Center 7366 is at -0.103759 -3.971999 -0.762525 ESP Fit Center 7367 is at 0.248505 -4.186982 -0.762525 ESP Fit Center 7368 is at 0.628317 -4.348385 -0.762525 ESP Fit Center 7369 is at 1.027582 -4.452766 -0.762525 ESP Fit Center 7370 is at 1.437790 -4.497902 -0.762525 ESP Fit Center 7371 is at -0.342459 -3.556494 -1.138081 ESP Fit Center 7372 is at -0.024628 -3.827948 -1.138081 ESP Fit Center 7373 is at 0.331755 -4.046340 -1.138081 ESP Fit Center 7374 is at 0.717915 -4.206292 -1.138081 ESP Fit Center 7375 is at 1.124342 -4.303867 -1.138081 ESP Fit Center 7376 is at 1.541030 -4.336661 -1.138081 ESP Fit Center 7377 is at -0.228419 -3.368885 -1.487927 ESP Fit Center 7378 is at 0.083637 -3.643530 -1.487927 ESP Fit Center 7379 is at 0.437621 -3.861486 -1.487927 ESP Fit Center 7380 is at 0.823348 -4.016484 -1.487927 ESP Fit Center 7381 is at 1.229720 -4.104064 -1.487927 ESP Fit Center 7382 is at 1.645049 -4.121707 -1.487927 ESP Fit Center 7383 is at -0.182398 -3.028324 -1.805546 ESP Fit Center 7384 is at 0.105242 -3.329992 -1.805546 ESP Fit Center 7385 is at 0.444776 -3.571773 -1.805546 ESP Fit Center 7386 is at 0.823931 -3.744927 -1.805546 ESP Fit Center 7387 is at 1.229003 -3.843197 -1.805546 ESP Fit Center 7388 is at 1.645353 -3.863030 -1.805546 ESP Fit Center 7389 is at 2.057933 -3.803710 -1.805546 ESP Fit Center 7390 is at -0.081227 -2.649085 -2.085020 ESP Fit Center 7391 is at 0.166529 -2.975002 -2.085020 ESP Fit Center 7392 is at 0.478555 -3.240039 -2.085020 ESP Fit Center 7393 is at 0.840261 -3.431803 -2.085020 ESP Fit Center 7394 is at 1.234734 -3.541328 -2.085020 ESP Fit Center 7395 is at 1.643529 -3.563492 -2.085020 ESP Fit Center 7396 is at 2.047531 -3.497260 -2.085020 ESP Fit Center 7397 is at 0.111325 -2.294014 -2.321145 ESP Fit Center 7398 is at 0.331888 -2.656715 -2.321145 ESP Fit Center 7399 is at 0.642128 -2.946459 -2.321145 ESP Fit Center 7400 is at 1.019035 -3.141756 -2.321145 ESP Fit Center 7401 is at 1.434657 -3.228123 -2.321145 ESP Fit Center 7402 is at 1.858167 -3.199154 -2.321145 ESP Fit Center 7403 is at 0.417906 -2.081789 -2.509520 ESP Fit Center 7404 is at 0.625451 -2.441267 -2.509520 ESP Fit Center 7405 is at 0.943428 -2.708082 -2.509520 ESP Fit Center 7406 is at 1.333485 -2.850051 -2.509520 ESP Fit Center 7407 is at 1.748575 -2.850051 -2.509520 ESP Fit Center 7408 is at 2.138631 -2.708082 -2.509520 ESP Fit Center 7409 is at 1.945725 -0.972053 -2.646638 ESP Fit Center 7410 is at 0.840077 -2.077700 -2.646638 ESP Fit Center 7411 is at 1.136335 -2.373958 -2.646638 ESP Fit Center 7412 is at 1.541030 -2.482396 -2.646638 ESP Fit Center 7413 is at 1.945725 -2.373958 -2.646638 ESP Fit Center 7414 is at 1.949530 -1.673005 -2.729944 ESP Fit Center 7415 is at 1.745280 -1.319234 -2.729944 ESP Fit Center 7416 is at 1.336780 -1.319234 -2.729944 ESP Fit Center 7417 is at 1.132530 -1.673005 -2.729944 ESP Fit Center 7418 is at 1.336780 -2.026777 -2.729944 ESP Fit Center 7419 is at 1.745280 -2.026777 -2.729944 ESP Fit Center 7420 is at 1.541030 -1.673005 -2.757886 ESP Fit Center 7421 is at 1.409722 0.709632 2.985871 ESP Fit Center 7422 is at 1.818222 0.709632 2.957929 ESP Fit Center 7423 is at 1.613972 1.063403 2.957929 ESP Fit Center 7424 is at 1.205472 1.063403 2.957929 ESP Fit Center 7425 is at 1.001222 0.709632 2.957929 ESP Fit Center 7426 is at 1.613972 0.355861 2.957929 ESP Fit Center 7427 is at 1.814418 1.410585 2.874623 ESP Fit Center 7428 is at 1.409722 1.519022 2.874623 ESP Fit Center 7429 is at 1.005027 1.410585 2.874623 ESP Fit Center 7430 is at 0.708770 1.114327 2.874623 ESP Fit Center 7431 is at 0.600332 0.709632 2.874623 ESP Fit Center 7432 is at 2.110675 0.304937 2.874623 ESP Fit Center 7433 is at 2.007324 1.744708 2.737505 ESP Fit Center 7434 is at 1.617267 1.886677 2.737505 ESP Fit Center 7435 is at 1.202178 1.886677 2.737505 ESP Fit Center 7436 is at 0.812121 1.744708 2.737505 ESP Fit Center 7437 is at 0.494144 1.477894 2.737505 ESP Fit Center 7438 is at 0.286599 1.118416 2.737505 ESP Fit Center 7439 is at 1.726860 2.235781 2.549130 ESP Fit Center 7440 is at 1.303349 2.264750 2.549130 ESP Fit Center 7441 is at 1.916224 2.533886 2.313005 ESP Fit Center 7442 is at 2.126850 -0.674361 -2.577387 ESP Fit Center 7443 is at 1.617267 1.886677 -2.765763 ESP Fit Center 7444 is at 0.214519 0.709632 -2.765763 ESP Fit Center 7445 is at 0.286599 0.300848 -2.765763 ESP Fit Center 7446 is at 1.617267 -0.467413 -2.765763 ESP Fit Center 7447 is at 2.007324 -0.325444 -2.765763 ESP Fit Center 7448 is at 1.814418 1.410585 -2.902881 ESP Fit Center 7449 is at 1.409722 1.519022 -2.902881 ESP Fit Center 7450 is at 1.005027 1.410585 -2.902881 ESP Fit Center 7451 is at 0.708770 1.114327 -2.902881 ESP Fit Center 7452 is at 0.600332 0.709632 -2.902881 ESP Fit Center 7453 is at 0.708770 0.304937 -2.902881 ESP Fit Center 7454 is at 1.005027 0.008679 -2.902881 ESP Fit Center 7455 is at 1.409722 -0.099758 -2.902881 ESP Fit Center 7456 is at 1.814418 0.008679 -2.902881 ESP Fit Center 7457 is at 1.818222 0.709632 -2.986187 ESP Fit Center 7458 is at 1.613972 1.063403 -2.986187 ESP Fit Center 7459 is at 1.205472 1.063403 -2.986187 ESP Fit Center 7460 is at 1.001222 0.709632 -2.986187 ESP Fit Center 7461 is at 1.205472 0.355861 -2.986187 ESP Fit Center 7462 is at 1.613972 0.355861 -2.986187 ESP Fit Center 7463 is at 1.409722 0.709632 -3.014129 ESP Fit Center 7464 is at 2.737027 0.780496 2.974412 ESP Fit Center 7465 is at 3.145527 0.780496 2.946470 ESP Fit Center 7466 is at 2.941277 1.134267 2.946470 ESP Fit Center 7467 is at 2.532777 1.134267 2.946470 ESP Fit Center 7468 is at 2.328527 0.780496 2.946470 ESP Fit Center 7469 is at 2.532777 0.426725 2.946470 ESP Fit Center 7470 is at 2.941277 0.426725 2.946470 ESP Fit Center 7471 is at 3.141722 1.481448 2.863164 ESP Fit Center 7472 is at 2.737027 1.589886 2.863164 ESP Fit Center 7473 is at 2.332331 1.481448 2.863164 ESP Fit Center 7474 is at 2.332331 0.079543 2.863164 ESP Fit Center 7475 is at 3.334628 1.815572 2.726046 ESP Fit Center 7476 is at 2.944571 1.957541 2.726046 ESP Fit Center 7477 is at 2.529482 1.957541 2.726046 ESP Fit Center 7478 is at 2.139425 1.815572 2.726046 ESP Fit Center 7479 is at 3.454154 2.164489 2.537671 ESP Fit Center 7480 is at 3.054164 2.306645 2.537671 ESP Fit Center 7481 is at 2.630654 2.335614 2.537671 ESP Fit Center 7482 is at 2.215032 2.249247 2.537671 ESP Fit Center 7483 is at 3.623847 2.453217 2.301546 ESP Fit Center 7484 is at 3.243528 2.604750 2.301546 ESP Fit Center 7485 is at 2.839526 2.670983 2.301546 ESP Fit Center 7486 is at 2.430731 2.648819 2.301546 ESP Fit Center 7487 is at 2.036257 2.539294 2.301546 ESP Fit Center 7488 is at 3.647827 2.774871 2.022072 ESP Fit Center 7489 is at 3.253930 2.911200 2.022072 ESP Fit Center 7490 is at 2.841350 2.970520 2.022072 ESP Fit Center 7491 is at 2.425000 2.950687 2.022072 ESP Fit Center 7492 is at 2.841046 3.229197 1.704453 ESP Fit Center 7493 is at 2.425717 3.211554 1.704453 ESP Fit Center 7494 is at 2.425000 2.950687 -2.073247 ESP Fit Center 7495 is at 3.243528 2.604750 -2.352721 ESP Fit Center 7496 is at 2.839526 2.670983 -2.352721 ESP Fit Center 7497 is at 2.430731 2.648819 -2.352721 ESP Fit Center 7498 is at 3.054164 2.306645 -2.588846 ESP Fit Center 7499 is at 2.630654 2.335614 -2.588846 ESP Fit Center 7500 is at 2.215032 2.249247 -2.588846 ESP Fit Center 7501 is at 2.944571 1.957541 -2.777221 ESP Fit Center 7502 is at 2.529482 1.957541 -2.777221 ESP Fit Center 7503 is at 2.139425 1.815572 -2.777221 ESP Fit Center 7504 is at 2.139425 -0.254580 -2.777221 ESP Fit Center 7505 is at 2.529482 -0.396550 -2.777221 ESP Fit Center 7506 is at 2.737027 1.589886 -2.914339 ESP Fit Center 7507 is at 2.332331 1.481448 -2.914339 ESP Fit Center 7508 is at 2.036074 1.185191 -2.914339 ESP Fit Center 7509 is at 2.332331 0.079543 -2.914339 ESP Fit Center 7510 is at 2.737027 -0.028894 -2.914339 ESP Fit Center 7511 is at 2.941277 1.134267 -2.997645 ESP Fit Center 7512 is at 2.532777 1.134267 -2.997645 ESP Fit Center 7513 is at 2.328527 0.780496 -2.997645 ESP Fit Center 7514 is at 2.532777 0.426725 -2.997645 ESP Fit Center 7515 is at 2.737027 0.780496 -3.025588 ESP Fit Center 7516 is at 3.494781 -0.351041 3.100452 ESP Fit Center 7517 is at 3.290531 0.002731 3.072510 ESP Fit Center 7518 is at 3.086281 -0.351041 3.072510 ESP Fit Center 7519 is at 3.290531 -0.704812 3.072510 ESP Fit Center 7520 is at 3.699031 -0.704812 3.072510 ESP Fit Center 7521 is at 3.090086 0.349912 2.989204 ESP Fit Center 7522 is at 2.793828 0.053655 2.989204 ESP Fit Center 7523 is at 2.685390 -0.351041 2.989204 ESP Fit Center 7524 is at 3.899476 -1.051993 2.989204 ESP Fit Center 7525 is at 2.299577 -0.351041 2.852086 ESP Fit Center 7526 is at 4.410360 -1.119302 2.852086 ESP Fit Center 7527 is at 2.371657 -0.759824 -2.651182 ESP Fit Center 7528 is at 2.793828 -0.755736 -2.788300 ESP Fit Center 7529 is at 2.907486 -1.616052 3.190235 ESP Fit Center 7530 is at 3.315986 -1.616052 3.162293 ESP Fit Center 7531 is at 3.111736 -1.262281 3.162293 ESP Fit Center 7532 is at 2.703236 -1.262281 3.162293 ESP Fit Center 7533 is at 2.498986 -1.616052 3.162293 ESP Fit Center 7534 is at 2.703236 -1.969824 3.162293 ESP Fit Center 7535 is at 3.111736 -1.969824 3.162293 ESP Fit Center 7536 is at 3.716876 -1.616052 3.078987 ESP Fit Center 7537 is at 3.608438 -1.211357 3.078987 ESP Fit Center 7538 is at 3.312181 -0.915100 3.078987 ESP Fit Center 7539 is at 2.907486 -0.806662 3.078987 ESP Fit Center 7540 is at 2.502791 -0.915100 3.078987 ESP Fit Center 7541 is at 2.502791 -2.317005 3.078987 ESP Fit Center 7542 is at 2.907486 -2.425443 3.078987 ESP Fit Center 7543 is at 3.312181 -2.317005 3.078987 ESP Fit Center 7544 is at 3.608438 -2.020747 3.078987 ESP Fit Center 7545 is at 4.102689 -1.616052 2.941869 ESP Fit Center 7546 is at 4.030609 -1.207269 2.941869 ESP Fit Center 7547 is at 2.309884 -0.580976 2.941869 ESP Fit Center 7548 is at 2.699941 -2.793098 2.941869 ESP Fit Center 7549 is at 4.030609 -2.024836 2.941869 ESP Fit Center 7550 is at 4.466238 -1.616052 2.753493 ESP Fit Center 7551 is at 2.385492 -3.084803 2.753493 ESP Fit Center 7552 is at 2.385492 -3.084803 -2.373023 ESP Fit Center 7553 is at 2.309884 -2.651129 -2.561399 ESP Fit Center 7554 is at 2.699941 -2.793098 -2.561399 ESP Fit Center 7555 is at 3.115031 -2.793098 -2.561399 ESP Fit Center 7556 is at 2.502791 -0.915100 -2.698517 ESP Fit Center 7557 is at 2.206533 -1.211357 -2.698517 ESP Fit Center 7558 is at 2.206533 -2.020747 -2.698517 ESP Fit Center 7559 is at 2.502791 -2.317005 -2.698517 ESP Fit Center 7560 is at 2.907486 -2.425443 -2.698517 ESP Fit Center 7561 is at 2.703236 -1.262281 -2.781823 ESP Fit Center 7562 is at 2.498986 -1.616052 -2.781823 ESP Fit Center 7563 is at 2.703236 -1.969824 -2.781823 ESP Fit Center 7564 is at 2.907486 -1.616052 -2.809765 ESP Fit Center 7565 is at 5.127225 -1.511022 2.842102 ESP Fit Center 7566 is at 5.543980 -1.511022 2.842102 ESP Fit Center 7567 is at 4.624727 -1.560526 2.733825 ESP Fit Center 7568 is at 4.925178 -1.860977 2.733825 ESP Fit Center 7569 is at 5.335602 -1.970950 2.733825 ESP Fit Center 7570 is at 5.746027 -1.860977 2.733825 ESP Fit Center 7571 is at 6.046478 -1.560526 2.733825 ESP Fit Center 7572 is at 6.535602 -1.150101 2.557024 ESP Fit Center 7573 is at 5.543980 -2.331871 2.557024 ESP Fit Center 7574 is at 5.935602 -2.189332 2.557024 ESP Fit Center 7575 is at 6.254856 -1.921447 2.557024 ESP Fit Center 7576 is at 6.463234 -1.560526 2.557024 ESP Fit Center 7577 is at 6.878293 -1.150101 2.317070 ESP Fit Center 7578 is at 5.649472 -2.660525 2.317070 ESP Fit Center 7579 is at 6.045340 -2.519833 2.317070 ESP Fit Center 7580 is at 6.388571 -2.277555 2.317070 ESP Fit Center 7581 is at 6.653707 -1.951659 2.317070 ESP Fit Center 7582 is at 6.821086 -1.566314 2.317070 ESP Fit Center 7583 is at 7.174109 -1.150101 2.021253 ESP Fit Center 7584 is at 6.063798 -2.838248 2.021253 ESP Fit Center 7585 is at 6.433482 -2.624810 2.021253 ESP Fit Center 7586 is at 6.743980 -2.331871 2.021253 ESP Fit Center 7587 is at 6.978552 -1.975222 2.021253 ESP Fit Center 7588 is at 7.124552 -1.574090 2.021253 ESP Fit Center 7589 is at 7.414063 -1.150101 1.678563 ESP Fit Center 7590 is at 6.057463 -3.099183 1.678563 ESP Fit Center 7591 is at 6.435033 -2.913975 1.678563 ESP Fit Center 7592 is at 6.767593 -2.656555 1.678563 ESP Fit Center 7593 is at 7.041527 -2.337460 1.678563 ESP Fit Center 7594 is at 7.245620 -1.969755 1.678563 ESP Fit Center 7595 is at 7.371517 -1.568493 1.678563 ESP Fit Center 7596 is at 7.590865 -1.150101 1.299411 ESP Fit Center 7597 is at 6.272472 -3.201560 1.299411 ESP Fit Center 7598 is at 6.643783 -2.987184 1.299411 ESP Fit Center 7599 is at 6.967812 -2.706411 1.299411 ESP Fit Center 7600 is at 7.232850 -2.369388 1.299411 ESP Fit Center 7601 is at 7.429316 -1.988298 1.299411 ESP Fit Center 7602 is at 7.550109 -1.576913 1.299411 ESP Fit Center 7603 is at 7.699141 -1.150101 0.895319 ESP Fit Center 7604 is at 6.455609 -3.231423 0.895319 ESP Fit Center 7605 is at 6.809245 -2.997990 0.895319 ESP Fit Center 7606 is at 7.115516 -2.705165 0.895319 ESP Fit Center 7607 is at 7.364579 -2.362359 0.895319 ESP Fit Center 7608 is at 7.548430 -1.980589 0.895319 ESP Fit Center 7609 is at 7.661158 -1.572128 0.895319 ESP Fit Center 7610 is at 6.535602 -3.228562 0.478563 ESP Fit Center 7611 is at 6.878293 -2.988608 0.478563 ESP Fit Center 7612 is at 7.174109 -2.692792 0.478563 ESP Fit Center 7613 is at 7.414063 -2.350101 0.478563 ESP Fit Center 7614 is at 7.590865 -1.970950 0.478563 ESP Fit Center 7615 is at 7.699141 -1.566857 0.478563 ESP Fit Center 7616 is at 6.455609 -3.231423 0.061807 ESP Fit Center 7617 is at 6.809245 -2.997990 0.061807 ESP Fit Center 7618 is at 7.115516 -2.705165 0.061807 ESP Fit Center 7619 is at 7.364579 -2.362359 0.061807 ESP Fit Center 7620 is at 7.548430 -1.980589 0.061807 ESP Fit Center 7621 is at 6.643783 -2.987184 -0.342285 ESP Fit Center 7622 is at 6.967812 -2.706411 -0.342285 ESP Fit Center 7623 is at 7.232850 -2.369388 -0.342285 ESP Fit Center 7624 is at 6.435033 -2.913975 -0.721437 ESP Fit Center 7625 is at 8.063281 -0.118911 0.396837 ESP Fit Center 7626 is at 8.006074 -0.535124 0.396837 ESP Fit Center 7627 is at 8.359098 -0.118911 0.101020 ESP Fit Center 7628 is at 8.309540 0.305077 0.101020 ESP Fit Center 7629 is at 8.163540 0.706209 0.101020 ESP Fit Center 7630 is at 7.928969 -1.300681 0.101020 ESP Fit Center 7631 is at 8.163540 -0.944032 0.101020 ESP Fit Center 7632 is at 8.309540 -0.542900 0.101020 ESP Fit Center 7633 is at 8.599052 -0.118911 -0.241670 ESP Fit Center 7634 is at 8.556506 0.299480 -0.241670 ESP Fit Center 7635 is at 8.430609 0.700742 -0.241670 ESP Fit Center 7636 is at 8.226516 1.068447 -0.241670 ESP Fit Center 7637 is at 7.620022 -1.882785 -0.241670 ESP Fit Center 7638 is at 7.952582 -1.625365 -0.241670 ESP Fit Center 7639 is at 8.226516 -1.306270 -0.241670 ESP Fit Center 7640 is at 8.430609 -0.938565 -0.241670 ESP Fit Center 7641 is at 8.556506 -0.537302 -0.241670 ESP Fit Center 7642 is at 8.775853 -0.118911 -0.620821 ESP Fit Center 7643 is at 8.735098 0.307900 -0.620821 ESP Fit Center 7644 is at 8.614304 0.719285 -0.620821 ESP Fit Center 7645 is at 8.417838 1.100376 -0.620821 ESP Fit Center 7646 is at 8.152801 1.437398 -0.620821 ESP Fit Center 7647 is at 7.828771 1.718171 -0.620821 ESP Fit Center 7648 is at 7.828771 -1.955994 -0.620821 ESP Fit Center 7649 is at 8.152801 -1.675221 -0.620821 ESP Fit Center 7650 is at 8.417838 -1.338198 -0.620821 ESP Fit Center 7651 is at 8.614304 -0.957108 -0.620821 ESP Fit Center 7652 is at 8.735098 -0.545723 -0.620821 ESP Fit Center 7653 is at 8.884130 -0.118911 -1.024914 ESP Fit Center 7654 is at 8.846146 0.303115 -1.024914 ESP Fit Center 7655 is at 8.733418 0.711577 -1.024914 ESP Fit Center 7656 is at 8.549568 1.093346 -1.024914 ESP Fit Center 7657 is at 8.300504 1.436152 -1.024914 ESP Fit Center 7658 is at 7.994233 1.728978 -1.024914 ESP Fit Center 7659 is at 7.640598 1.962410 -1.024914 ESP Fit Center 7660 is at 7.640598 -2.200233 -1.024914 ESP Fit Center 7661 is at 7.994233 -1.966800 -1.024914 ESP Fit Center 7662 is at 8.300504 -1.673975 -1.024914 ESP Fit Center 7663 is at 8.549568 -1.331169 -1.024914 ESP Fit Center 7664 is at 8.733418 -0.949399 -1.024914 ESP Fit Center 7665 is at 8.846146 -0.540937 -1.024914 ESP Fit Center 7666 is at 8.920591 -0.118911 -1.441670 ESP Fit Center 7667 is at 8.884130 0.297844 -1.441670 ESP Fit Center 7668 is at 8.775853 0.701937 -1.441670 ESP Fit Center 7669 is at 8.599052 1.081089 -1.441670 ESP Fit Center 7670 is at 8.359098 1.423779 -1.441670 ESP Fit Center 7671 is at 8.063281 1.719595 -1.441670 ESP Fit Center 7672 is at 7.720591 1.959550 -1.441670 ESP Fit Center 7673 is at 7.720591 -2.197372 -1.441670 ESP Fit Center 7674 is at 8.063281 -1.957418 -1.441670 ESP Fit Center 7675 is at 8.359098 -1.661602 -1.441670 ESP Fit Center 7676 is at 8.599052 -1.318911 -1.441670 ESP Fit Center 7677 is at 8.775853 -0.939760 -1.441670 ESP Fit Center 7678 is at 8.884130 -0.535667 -1.441670 ESP Fit Center 7679 is at 8.884130 -0.118911 -1.858425 ESP Fit Center 7680 is at 8.846146 0.303115 -1.858425 ESP Fit Center 7681 is at 8.733418 0.711577 -1.858425 ESP Fit Center 7682 is at 8.549568 1.093346 -1.858425 ESP Fit Center 7683 is at 8.300504 1.436152 -1.858425 ESP Fit Center 7684 is at 7.994233 1.728978 -1.858425 ESP Fit Center 7685 is at 7.640598 1.962410 -1.858425 ESP Fit Center 7686 is at 7.640598 -2.200233 -1.858425 ESP Fit Center 7687 is at 7.994233 -1.966800 -1.858425 ESP Fit Center 7688 is at 8.300504 -1.673975 -1.858425 ESP Fit Center 7689 is at 8.549568 -1.331169 -1.858425 ESP Fit Center 7690 is at 8.733418 -0.949399 -1.858425 ESP Fit Center 7691 is at 8.846146 -0.540937 -1.858425 ESP Fit Center 7692 is at 8.775853 -0.118911 -2.262518 ESP Fit Center 7693 is at 8.735098 0.307900 -2.262518 ESP Fit Center 7694 is at 8.614304 0.719285 -2.262518 ESP Fit Center 7695 is at 8.417838 1.100376 -2.262518 ESP Fit Center 7696 is at 8.152801 1.437398 -2.262518 ESP Fit Center 7697 is at 7.828771 1.718171 -2.262518 ESP Fit Center 7698 is at 7.457461 1.932547 -2.262518 ESP Fit Center 7699 is at 7.828771 -1.955994 -2.262518 ESP Fit Center 7700 is at 8.152801 -1.675221 -2.262518 ESP Fit Center 7701 is at 8.417838 -1.338198 -2.262518 ESP Fit Center 7702 is at 8.614304 -0.957108 -2.262518 ESP Fit Center 7703 is at 8.735098 -0.545723 -2.262518 ESP Fit Center 7704 is at 8.599052 -0.118911 -2.641670 ESP Fit Center 7705 is at 8.556506 0.299480 -2.641670 ESP Fit Center 7706 is at 8.430609 0.700742 -2.641670 ESP Fit Center 7707 is at 8.226516 1.068447 -2.641670 ESP Fit Center 7708 is at 7.952582 1.387542 -2.641670 ESP Fit Center 7709 is at 7.620022 1.644963 -2.641670 ESP Fit Center 7710 is at 7.620022 -1.882785 -2.641670 ESP Fit Center 7711 is at 7.952582 -1.625365 -2.641670 ESP Fit Center 7712 is at 8.226516 -1.306270 -2.641670 ESP Fit Center 7713 is at 8.430609 -0.938565 -2.641670 ESP Fit Center 7714 is at 8.556506 -0.537302 -2.641670 ESP Fit Center 7715 is at 8.359098 -0.118911 -2.984360 ESP Fit Center 7716 is at 8.309540 0.305077 -2.984360 ESP Fit Center 7717 is at 8.163540 0.706209 -2.984360 ESP Fit Center 7718 is at 7.928969 1.062858 -2.984360 ESP Fit Center 7719 is at 7.618471 1.355798 -2.984360 ESP Fit Center 7720 is at 7.618471 -1.593620 -2.984360 ESP Fit Center 7721 is at 7.928969 -1.300681 -2.984360 ESP Fit Center 7722 is at 8.163540 -0.944032 -2.984360 ESP Fit Center 7723 is at 8.309540 -0.542900 -2.984360 ESP Fit Center 7724 is at 8.063281 -0.118911 -3.280176 ESP Fit Center 7725 is at 8.006074 0.297302 -3.280176 ESP Fit Center 7726 is at 7.838695 0.682646 -3.280176 ESP Fit Center 7727 is at 7.573559 1.008542 -3.280176 ESP Fit Center 7728 is at 7.573559 -1.246365 -3.280176 ESP Fit Center 7729 is at 7.838695 -0.920468 -3.280176 ESP Fit Center 7730 is at 8.006074 -0.535124 -3.280176 ESP Fit Center 7731 is at 7.720591 -0.118911 -3.520131 ESP Fit Center 7732 is at 7.648222 0.291513 -3.520131 ESP Fit Center 7733 is at 7.439844 0.652434 -3.520131 ESP Fit Center 7734 is at 7.648222 -0.529336 -3.520131 ESP Fit Center 7735 is at 5.839220 -3.282832 -1.554945 ESP Fit Center 7736 is at 6.228853 -3.116295 -1.554945 ESP Fit Center 7737 is at 5.525602 -3.398512 -1.971701 ESP Fit Center 7738 is at 5.929695 -3.290236 -1.971701 ESP Fit Center 7739 is at 6.308846 -3.113435 -1.971701 ESP Fit Center 7740 is at 6.651537 -2.873480 -1.971701 ESP Fit Center 7741 is at 4.582909 -3.339253 -2.388457 ESP Fit Center 7742 is at 5.002807 -3.396132 -2.388457 ESP Fit Center 7743 is at 5.426112 -3.377122 -2.388457 ESP Fit Center 7744 is at 5.839220 -3.282832 -2.388457 ESP Fit Center 7745 is at 6.228853 -3.116295 -2.388457 ESP Fit Center 7746 is at 6.582489 -2.882863 -2.388457 ESP Fit Center 7747 is at 2.863796 -1.249350 -2.792549 ESP Fit Center 7748 is at 3.104289 -2.068395 -2.792549 ESP Fit Center 7749 is at 3.336090 -2.429084 -2.792549 ESP Fit Center 7750 is at 3.631964 -2.739387 -2.792549 ESP Fit Center 7751 is at 3.981215 -2.988088 -2.792549 ESP Fit Center 7752 is at 4.371222 -3.166198 -2.792549 ESP Fit Center 7753 is at 4.787889 -3.267281 -2.792549 ESP Fit Center 7754 is at 5.216156 -3.287681 -2.792549 ESP Fit Center 7755 is at 5.640545 -3.226664 -2.792549 ESP Fit Center 7756 is at 6.045716 -3.086432 -2.792549 ESP Fit Center 7757 is at 6.417027 -2.872056 -2.792549 ESP Fit Center 7758 is at 6.741056 -2.591283 -2.792549 ESP Fit Center 7759 is at 3.041049 -0.824699 -3.171701 ESP Fit Center 7760 is at 3.041049 -1.245248 -3.171701 ESP Fit Center 7761 is at 3.125705 -1.657188 -3.171701 ESP Fit Center 7762 is at 3.291551 -2.043655 -3.171701 ESP Fit Center 7763 is at 3.531797 -2.388826 -3.171701 ESP Fit Center 7764 is at 3.836608 -2.678570 -3.171701 ESP Fit Center 7765 is at 4.193504 -2.901025 -3.171701 ESP Fit Center 7766 is at 4.587875 -3.047084 -3.171701 ESP Fit Center 7767 is at 5.003574 -3.110767 -3.171701 ESP Fit Center 7768 is at 5.423583 -3.089466 -3.171701 ESP Fit Center 7769 is at 5.830707 -2.984055 -3.171701 ESP Fit Center 7770 is at 6.208277 -2.798848 -3.171701 ESP Fit Center 7771 is at 6.540837 -2.541427 -3.171701 ESP Fit Center 7772 is at 6.814771 -2.222332 -3.171701 ESP Fit Center 7773 is at 3.282771 -0.821536 -3.514391 ESP Fit Center 7774 is at 3.282771 -1.248411 -3.514391 ESP Fit Center 7775 is at 3.381215 -1.663780 -3.514391 ESP Fit Center 7776 is at 3.572796 -2.045250 -3.514391 ESP Fit Center 7777 is at 3.847186 -2.372255 -3.514391 ESP Fit Center 7778 is at 4.189593 -2.627167 -3.514391 ESP Fit Center 7779 is at 4.581557 -2.796244 -3.514391 ESP Fit Center 7780 is at 5.001947 -2.870370 -3.514391 ESP Fit Center 7781 is at 5.428100 -2.845549 -3.514391 ESP Fit Center 7782 is at 5.837042 -2.723120 -3.514391 ESP Fit Center 7783 is at 6.206726 -2.509682 -3.514391 ESP Fit Center 7784 is at 6.517224 -2.216743 -3.514391 ESP Fit Center 7785 is at 3.580525 -0.824911 -3.810208 ESP Fit Center 7786 is at 3.580525 -1.245037 -3.810208 ESP Fit Center 7787 is at 3.693873 -1.649583 -3.810208 ESP Fit Center 7788 is at 3.912164 -2.008547 -3.810208 ESP Fit Center 7789 is at 4.219207 -2.295305 -3.810208 ESP Fit Center 7790 is at 4.592231 -2.488590 -3.810208 ESP Fit Center 7791 is at 5.003569 -2.574068 -3.810208 ESP Fit Center 7792 is at 5.422716 -2.545397 -3.810208 ESP Fit Center 7793 is at 5.818584 -2.404706 -3.810208 ESP Fit Center 7794 is at 6.161814 -2.162427 -3.810208 ESP Fit Center 7795 is at 6.426951 -1.836531 -3.810208 ESP Fit Center 7796 is at 3.981215 -0.624549 -4.050162 ESP Fit Center 7797 is at 3.908846 -1.034974 -4.050162 ESP Fit Center 7798 is at 3.981215 -1.445398 -4.050162 ESP Fit Center 7799 is at 4.189593 -1.806319 -4.050162 ESP Fit Center 7800 is at 4.508846 -2.074204 -4.050162 ESP Fit Center 7801 is at 4.900469 -2.216743 -4.050162 ESP Fit Center 7802 is at 5.317224 -2.216743 -4.050162 ESP Fit Center 7803 is at 5.708846 -2.074204 -4.050162 ESP Fit Center 7804 is at 6.028100 -1.806319 -4.050162 ESP Fit Center 7805 is at 6.236477 -1.445398 -4.050162 ESP Fit Center 7806 is at 4.397971 -0.624549 -4.226963 ESP Fit Center 7807 is at 4.287998 -1.034974 -4.226963 ESP Fit Center 7808 is at 4.397971 -1.445398 -4.226963 ESP Fit Center 7809 is at 4.698422 -1.745849 -4.226963 ESP Fit Center 7810 is at 5.108846 -1.855822 -4.226963 ESP Fit Center 7811 is at 5.519270 -1.745849 -4.226963 ESP Fit Center 7812 is at 5.819722 -1.445398 -4.226963 ESP Fit Center 7813 is at 5.525602 -1.034974 -4.335240 ESP Fit Center 7814 is at 4.900469 -0.674053 -4.335240 ESP Fit Center 7815 is at 4.692091 -1.034974 -4.335240 ESP Fit Center 7816 is at 4.900469 -1.395895 -4.335240 ESP Fit Center 7817 is at 5.317224 -1.395895 -4.335240 ESP Fit Center 7818 is at 5.108846 -1.034974 -4.371701 ESP Fit Center 7819 is at 6.168815 2.810456 -1.480887 ESP Fit Center 7820 is at 5.779182 2.976993 -1.480887 ESP Fit Center 7821 is at 5.366074 3.071282 -1.480887 ESP Fit Center 7822 is at 4.942769 3.090293 -1.480887 ESP Fit Center 7823 is at 6.591499 2.567641 -1.897643 ESP Fit Center 7824 is at 6.248808 2.807595 -1.897643 ESP Fit Center 7825 is at 5.869657 2.984396 -1.897643 ESP Fit Center 7826 is at 5.465564 3.092673 -1.897643 ESP Fit Center 7827 is at 5.048808 3.129134 -1.897643 ESP Fit Center 7828 is at 4.632053 3.092673 -1.897643 ESP Fit Center 7829 is at 6.522451 2.577023 -2.314398 ESP Fit Center 7830 is at 6.168815 2.810456 -2.314398 ESP Fit Center 7831 is at 5.779182 2.976993 -2.314398 ESP Fit Center 7832 is at 5.366074 3.071282 -2.314398 ESP Fit Center 7833 is at 4.942769 3.090293 -2.314398 ESP Fit Center 7834 is at 4.522872 3.033414 -2.314398 ESP Fit Center 7835 is at 4.119878 2.902473 -2.314398 ESP Fit Center 7836 is at 3.746742 2.701680 -2.314398 ESP Fit Center 7837 is at 6.681018 2.285443 -2.718491 ESP Fit Center 7838 is at 6.356989 2.566217 -2.718491 ESP Fit Center 7839 is at 5.985678 2.780593 -2.718491 ESP Fit Center 7840 is at 5.580507 2.920824 -2.718491 ESP Fit Center 7841 is at 5.156118 2.981842 -2.718491 ESP Fit Center 7842 is at 4.727851 2.961441 -2.718491 ESP Fit Center 7843 is at 4.311184 2.860359 -2.718491 ESP Fit Center 7844 is at 3.921177 2.682249 -2.718491 ESP Fit Center 7845 is at 3.571926 2.433548 -2.718491 ESP Fit Center 7846 is at 3.276052 2.123245 -2.718491 ESP Fit Center 7847 is at 6.480799 2.235588 -3.097643 ESP Fit Center 7848 is at 6.148239 2.493008 -3.097643 ESP Fit Center 7849 is at 5.770669 2.678215 -3.097643 ESP Fit Center 7850 is at 5.363545 2.783627 -3.097643 ESP Fit Center 7851 is at 4.943536 2.804927 -3.097643 ESP Fit Center 7852 is at 4.527837 2.741245 -3.097643 ESP Fit Center 7853 is at 4.133466 2.595186 -3.097643 ESP Fit Center 7854 is at 3.776570 2.372731 -3.097643 ESP Fit Center 7855 is at 3.471759 2.082986 -3.097643 ESP Fit Center 7856 is at 3.231513 1.737815 -3.097643 ESP Fit Center 7857 is at 3.065667 1.351349 -3.097643 ESP Fit Center 7858 is at 2.981011 0.939408 -3.097643 ESP Fit Center 7859 is at 2.981011 0.518860 -3.097643 ESP Fit Center 7860 is at 6.457186 1.910903 -3.440333 ESP Fit Center 7861 is at 6.146688 2.203843 -3.440333 ESP Fit Center 7862 is at 5.777004 2.417281 -3.440333 ESP Fit Center 7863 is at 5.368062 2.539710 -3.440333 ESP Fit Center 7864 is at 4.941909 2.564530 -3.440333 ESP Fit Center 7865 is at 4.521519 2.490404 -3.440333 ESP Fit Center 7866 is at 4.129555 2.321328 -3.440333 ESP Fit Center 7867 is at 3.787149 2.066415 -3.440333 ESP Fit Center 7868 is at 3.512758 1.739410 -3.440333 ESP Fit Center 7869 is at 3.321177 1.357940 -3.440333 ESP Fit Center 7870 is at 3.222733 0.942572 -3.440333 ESP Fit Center 7871 is at 3.222733 0.515696 -3.440333 ESP Fit Center 7872 is at 6.366913 1.530691 -3.736149 ESP Fit Center 7873 is at 6.101776 1.856588 -3.736149 ESP Fit Center 7874 is at 5.758546 2.098866 -3.736149 ESP Fit Center 7875 is at 5.362678 2.239558 -3.736149 ESP Fit Center 7876 is at 4.943531 2.268228 -3.736149 ESP Fit Center 7877 is at 4.532193 2.182751 -3.736149 ESP Fit Center 7878 is at 4.159169 1.989466 -3.736149 ESP Fit Center 7879 is at 3.852126 1.702707 -3.736149 ESP Fit Center 7880 is at 3.633835 1.343744 -3.736149 ESP Fit Center 7881 is at 3.520487 0.939197 -3.736149 ESP Fit Center 7882 is at 3.520487 0.519071 -3.736149 ESP Fit Center 7883 is at 5.968062 1.500479 -3.976104 ESP Fit Center 7884 is at 5.648808 1.768365 -3.976104 ESP Fit Center 7885 is at 5.257186 1.910903 -3.976104 ESP Fit Center 7886 is at 4.840431 1.910903 -3.976104 ESP Fit Center 7887 is at 4.448808 1.768365 -3.976104 ESP Fit Center 7888 is at 4.129555 1.500479 -3.976104 ESP Fit Center 7889 is at 3.921177 1.139558 -3.976104 ESP Fit Center 7890 is at 3.848808 0.729134 -3.976104 ESP Fit Center 7891 is at 3.921177 0.318710 -3.976104 ESP Fit Center 7892 is at 5.759684 1.139558 -4.152905 ESP Fit Center 7893 is at 5.459232 1.440010 -4.152905 ESP Fit Center 7894 is at 5.048808 1.549982 -4.152905 ESP Fit Center 7895 is at 4.638384 1.440010 -4.152905 ESP Fit Center 7896 is at 4.337933 1.139558 -4.152905 ESP Fit Center 7897 is at 4.227960 0.729134 -4.152905 ESP Fit Center 7898 is at 5.257186 1.090055 -4.261181 ESP Fit Center 7899 is at 4.840431 1.090055 -4.261181 ESP Fit Center 7900 is at 4.632053 0.729134 -4.261181 ESP Fit Center 7901 is at 5.048808 0.729134 -4.297643 ESP Fit Center 7902 is at 5.312724 0.755181 4.023045 ESP Fit Center 7903 is at 5.729480 0.755181 3.986584 ESP Fit Center 7904 is at 5.521102 1.116102 3.986584 ESP Fit Center 7905 is at 5.104346 1.116102 3.986584 ESP Fit Center 7906 is at 4.895968 0.755181 3.986584 ESP Fit Center 7907 is at 5.104346 0.394260 3.986584 ESP Fit Center 7908 is at 5.521102 0.394260 3.986584 ESP Fit Center 7909 is at 6.133572 0.755181 3.878308 ESP Fit Center 7910 is at 6.023600 1.165605 3.878308 ESP Fit Center 7911 is at 5.723148 1.466056 3.878308 ESP Fit Center 7912 is at 5.312724 1.576029 3.878308 ESP Fit Center 7913 is at 4.902300 1.466056 3.878308 ESP Fit Center 7914 is at 4.601849 1.165605 3.878308 ESP Fit Center 7915 is at 4.491876 0.755181 3.878308 ESP Fit Center 7916 is at 4.601849 0.344756 3.878308 ESP Fit Center 7917 is at 4.902300 0.044305 3.878308 ESP Fit Center 7918 is at 5.312724 -0.065668 3.878308 ESP Fit Center 7919 is at 5.723148 0.044305 3.878308 ESP Fit Center 7920 is at 6.023600 0.344756 3.878308 ESP Fit Center 7921 is at 6.512724 0.755181 3.701506 ESP Fit Center 7922 is at 6.440355 1.165605 3.701506 ESP Fit Center 7923 is at 6.231977 1.526526 3.701506 ESP Fit Center 7924 is at 5.912724 1.794411 3.701506 ESP Fit Center 7925 is at 5.521102 1.936950 3.701506 ESP Fit Center 7926 is at 5.104346 1.936950 3.701506 ESP Fit Center 7927 is at 4.712724 1.794411 3.701506 ESP Fit Center 7928 is at 4.393471 1.526526 3.701506 ESP Fit Center 7929 is at 4.185093 1.165605 3.701506 ESP Fit Center 7930 is at 4.112724 0.755181 3.701506 ESP Fit Center 7931 is at 4.185093 0.344756 3.701506 ESP Fit Center 7932 is at 4.393471 -0.016164 3.701506 ESP Fit Center 7933 is at 4.712724 -0.284050 3.701506 ESP Fit Center 7934 is at 5.104346 -0.426589 3.701506 ESP Fit Center 7935 is at 5.521102 -0.426589 3.701506 ESP Fit Center 7936 is at 5.912724 -0.284050 3.701506 ESP Fit Center 7937 is at 6.231977 -0.016164 3.701506 ESP Fit Center 7938 is at 6.440355 0.344756 3.701506 ESP Fit Center 7939 is at 6.855414 0.755181 3.461552 ESP Fit Center 7940 is at 6.798207 1.171394 3.461552 ESP Fit Center 7941 is at 6.630829 1.556738 3.461552 ESP Fit Center 7942 is at 6.365692 1.882634 3.461552 ESP Fit Center 7943 is at 6.022462 2.124913 3.461552 ESP Fit Center 7944 is at 5.626594 2.265604 3.461552 ESP Fit Center 7945 is at 5.207447 2.294275 3.461552 ESP Fit Center 7946 is at 4.796109 2.208797 3.461552 ESP Fit Center 7947 is at 4.423085 2.015512 3.461552 ESP Fit Center 7948 is at 4.116042 1.728754 3.461552 ESP Fit Center 7949 is at 3.897751 1.369790 3.461552 ESP Fit Center 7950 is at 3.784403 0.965244 3.461552 ESP Fit Center 7951 is at 3.784403 0.545118 3.461552 ESP Fit Center 7952 is at 3.897751 0.140571 3.461552 ESP Fit Center 7953 is at 4.116042 -0.218393 3.461552 ESP Fit Center 7954 is at 4.423085 -0.505151 3.461552 ESP Fit Center 7955 is at 4.796109 -0.698436 3.461552 ESP Fit Center 7956 is at 5.207447 -0.783913 3.461552 ESP Fit Center 7957 is at 5.626594 -0.755243 3.461552 ESP Fit Center 7958 is at 6.022462 -0.614551 3.461552 ESP Fit Center 7959 is at 6.365692 -0.372273 3.461552 ESP Fit Center 7960 is at 6.630829 -0.046376 3.461552 ESP Fit Center 7961 is at 6.798207 0.338968 3.461552 ESP Fit Center 7962 is at 7.151231 0.755181 3.165736 ESP Fit Center 7963 is at 7.101674 1.179169 3.165736 ESP Fit Center 7964 is at 6.955674 1.580301 3.165736 ESP Fit Center 7965 is at 6.721102 1.936950 3.165736 ESP Fit Center 7966 is at 6.410604 2.229889 3.165736 ESP Fit Center 7967 is at 6.040919 2.443327 3.165736 ESP Fit Center 7968 is at 5.631977 2.565756 3.165736 ESP Fit Center 7969 is at 5.205824 2.590577 3.165736 ESP Fit Center 7970 is at 4.785434 2.516451 3.165736 ESP Fit Center 7971 is at 4.393471 2.347374 3.165736 ESP Fit Center 7972 is at 4.051064 2.092462 3.165736 ESP Fit Center 7973 is at 3.776674 1.765457 3.165736 ESP Fit Center 7974 is at 3.585093 1.383987 3.165736 ESP Fit Center 7975 is at 3.486649 0.968618 3.165736 ESP Fit Center 7976 is at 3.486649 0.541743 3.165736 ESP Fit Center 7977 is at 3.585093 0.126374 3.165736 ESP Fit Center 7978 is at 3.776674 -0.255095 3.165736 ESP Fit Center 7979 is at 4.051064 -0.582101 3.165736 ESP Fit Center 7980 is at 4.393471 -0.837013 3.165736 ESP Fit Center 7981 is at 4.785434 -1.006089 3.165736 ESP Fit Center 7982 is at 5.205824 -1.080216 3.165736 ESP Fit Center 7983 is at 5.631977 -1.055395 3.165736 ESP Fit Center 7984 is at 6.040919 -0.932966 3.165736 ESP Fit Center 7985 is at 6.410604 -0.719528 3.165736 ESP Fit Center 7986 is at 6.721102 -0.426589 3.165736 ESP Fit Center 7987 is at 6.955674 -0.069940 3.165736 ESP Fit Center 7988 is at 7.101674 0.331192 3.165736 ESP Fit Center 7989 is at 7.391185 0.755181 2.823045 ESP Fit Center 7990 is at 7.348639 1.173572 2.823045 ESP Fit Center 7991 is at 7.222742 1.574834 2.823045 ESP Fit Center 7992 is at 7.018649 1.942539 2.823045 ESP Fit Center 7993 is at 6.744715 2.261634 2.823045 ESP Fit Center 7994 is at 6.412155 2.519055 2.823045 ESP Fit Center 7995 is at 6.034585 2.704262 2.823045 ESP Fit Center 7996 is at 5.627461 2.809673 2.823045 ESP Fit Center 7997 is at 5.207452 2.830974 2.823045 ESP Fit Center 7998 is at 4.791753 2.767291 2.823045 ESP Fit Center 7999 is at 4.397382 2.621232 2.823045 ESP Fit Center 8000 is at 4.040486 2.398777 2.823045 ESP Fit Center 8001 is at 3.735675 2.109033 2.823045 ESP Fit Center 8002 is at 3.495429 1.763862 2.823045 ESP Fit Center 8003 is at 6.034585 -1.193901 2.823045 ESP Fit Center 8004 is at 6.412155 -1.008693 2.823045 ESP Fit Center 8005 is at 6.744715 -0.751273 2.823045 ESP Fit Center 8006 is at 7.018649 -0.432178 2.823045 ESP Fit Center 8007 is at 7.222742 -0.064473 2.823045 ESP Fit Center 8008 is at 7.348639 0.336790 2.823045 ESP Fit Center 8009 is at 4.185093 2.708295 2.443894 ESP Fit Center 8010 is at 3.835841 2.459594 2.443894 ESP Fit Center 8011 is at 6.944934 -0.801129 2.443894 ESP Fit Center 8012 is at 7.209971 -0.464106 2.443894 ESP Fit Center 8013 is at 7.406437 -0.083016 2.443894 ESP Fit Center 8014 is at 7.527231 0.328369 2.443894 ESP Fit Center 8015 is at 0.834408 -0.601817 3.142745 ESP Fit Center 8016 is at 1.242908 -0.601817 3.114803 ESP Fit Center 8017 is at 1.038658 -0.248046 3.114803 ESP Fit Center 8018 is at 0.630158 -0.248046 3.114803 ESP Fit Center 8019 is at 0.425908 -0.601817 3.114803 ESP Fit Center 8020 is at 0.630158 -0.955588 3.114803 ESP Fit Center 8021 is at 1.038658 -0.955588 3.114803 ESP Fit Center 8022 is at 1.535361 -0.197122 3.031497 ESP Fit Center 8023 is at 1.239103 0.099136 3.031497 ESP Fit Center 8024 is at 0.834408 0.207573 3.031497 ESP Fit Center 8025 is at 0.429713 0.099136 3.031497 ESP Fit Center 8026 is at 0.429713 -1.302769 3.031497 ESP Fit Center 8027 is at 1.957532 -0.193033 2.894379 ESP Fit Center 8028 is at 0.626863 0.575229 2.894379 ESP Fit Center 8029 is at 0.236806 0.433259 2.894379 ESP Fit Center 8030 is at 0.236806 -1.636893 -2.608888 ESP Fit Center 8031 is at 1.643798 -0.601817 -2.746006 ESP Fit Center 8032 is at 0.133456 -0.197122 -2.746006 ESP Fit Center 8033 is at 0.133456 -1.006512 -2.746006 ESP Fit Center 8034 is at 0.429713 -1.302769 -2.746006 ESP Fit Center 8035 is at 0.834408 -1.411207 -2.746006 ESP Fit Center 8036 is at 1.239103 -1.302769 -2.746006 ESP Fit Center 8037 is at 1.535361 -1.006512 -2.746006 ESP Fit Center 8038 is at 1.242908 -0.601817 -2.829312 ESP Fit Center 8039 is at 0.630158 -0.248046 -2.829312 ESP Fit Center 8040 is at 0.425908 -0.601817 -2.829312 ESP Fit Center 8041 is at 0.630158 -0.955588 -2.829312 ESP Fit Center 8042 is at 1.038658 -0.955588 -2.829312 ESP Fit Center 8043 is at 0.834408 -0.601817 -2.857255 ESP Fit Center 8044 is at 3.605715 -2.592162 3.022196 ESP Fit Center 8045 is at 4.023034 -2.592162 2.990922 ESP Fit Center 8046 is at 3.814374 -2.230754 2.990922 ESP Fit Center 8047 is at 3.397056 -2.953570 2.990922 ESP Fit Center 8048 is at 3.814374 -2.953570 2.990922 ESP Fit Center 8049 is at 4.431030 -2.592162 2.897800 ESP Fit Center 8050 is at 4.320459 -2.179505 2.897800 ESP Fit Center 8051 is at 2.890972 -3.004819 2.897800 ESP Fit Center 8052 is at 3.193058 -3.306905 2.897800 ESP Fit Center 8053 is at 3.605715 -3.417476 2.897800 ESP Fit Center 8054 is at 4.018372 -3.306905 2.897800 ESP Fit Center 8055 is at 4.320459 -3.004819 2.897800 ESP Fit Center 8056 is at 4.820590 -2.592162 2.744909 ESP Fit Center 8057 is at 4.747324 -2.176650 2.744909 ESP Fit Center 8058 is at 4.536363 -1.811256 2.744909 ESP Fit Center 8059 is at 2.675067 -3.373068 2.744909 ESP Fit Center 8060 is at 2.998278 -3.644274 2.744909 ESP Fit Center 8061 is at 3.394754 -3.788580 2.744909 ESP Fit Center 8062 is at 3.816676 -3.788580 2.744909 ESP Fit Center 8063 is at 4.213152 -3.644274 2.744909 ESP Fit Center 8064 is at 4.536363 -3.373068 2.744909 ESP Fit Center 8065 is at 4.747324 -3.007674 2.744909 ESP Fit Center 8066 is at 5.183011 -2.592162 2.535664 ESP Fit Center 8067 is at 2.490398 -3.707479 2.535664 ESP Fit Center 8068 is at 2.817067 -3.958141 2.535664 ESP Fit Center 8069 is at 3.197481 -4.115713 2.535664 ESP Fit Center 8070 is at 3.605715 -4.169458 2.535664 ESP Fit Center 8071 is at 4.013950 -4.115713 2.535664 ESP Fit Center 8072 is at 4.394363 -3.958141 2.535664 ESP Fit Center 8073 is at 4.721032 -3.707479 2.535664 ESP Fit Center 8074 is at 4.971694 -3.380810 2.535664 ESP Fit Center 8075 is at 5.129266 -3.000396 2.535664 ESP Fit Center 8076 is at 2.223069 -3.901874 2.274741 ESP Fit Center 8077 is at 2.536944 -4.168482 2.274741 ESP Fit Center 8078 is at 2.900793 -4.361383 2.274741 ESP Fit Center 8079 is at 3.297604 -4.471557 2.274741 ESP Fit Center 8080 is at 3.708822 -4.493853 2.274741 ESP Fit Center 8081 is at 4.115219 -4.427227 2.274741 ESP Fit Center 8082 is at 4.497791 -4.274796 2.274741 ESP Fit Center 8083 is at 4.838652 -4.043687 2.274741 ESP Fit Center 8084 is at 5.121861 -3.744706 2.274741 ESP Fit Center 8085 is at 5.334178 -3.391834 2.274741 ESP Fit Center 8086 is at 5.465673 -3.001570 2.274741 ESP Fit Center 8087 is at 2.172141 -4.246595 1.967967 ESP Fit Center 8088 is at 2.511151 -4.488003 1.967967 ESP Fit Center 8089 is at 2.889722 -4.660890 1.967967 ESP Fit Center 8090 is at 3.294170 -4.759008 1.967967 ESP Fit Center 8091 is at 3.709878 -4.778811 1.967967 ESP Fit Center 8092 is at 4.121822 -4.719582 1.967967 ESP Fit Center 8093 is at 4.515112 -4.583463 1.967967 ESP Fit Center 8094 is at 4.875534 -4.375373 1.967967 ESP Fit Center 8095 is at 5.190062 -4.102833 1.967967 ESP Fit Center 8096 is at 5.447327 -3.775694 1.967967 ESP Fit Center 8097 is at 5.638032 -3.405779 1.967967 ESP Fit Center 8098 is at 5.755283 -3.006457 1.967967 ESP Fit Center 8099 is at 2.163806 -4.541751 1.622196 ESP Fit Center 8100 is at 2.514029 -4.757392 1.622196 ESP Fit Center 8101 is at 2.895658 -4.910743 1.622196 ESP Fit Center 8102 is at 3.297713 -4.997393 1.622196 ESP Fit Center 8103 is at 3.708630 -5.014848 1.622196 ESP Fit Center 8104 is at 4.116585 -4.962607 1.622196 ESP Fit Center 8105 is at 4.509844 -4.842173 1.622196 ESP Fit Center 8106 is at 4.877093 -4.657010 1.622196 ESP Fit Center 8107 is at 5.207766 -4.412446 1.622196 ESP Fit Center 8108 is at 5.492352 -4.115515 1.622196 ESP Fit Center 8109 is at 5.722662 -3.774759 1.622196 ESP Fit Center 8110 is at 5.892072 -3.399983 1.622196 ESP Fit Center 8111 is at 2.073684 -4.700821 1.245151 ESP Fit Center 8112 is at 2.422413 -4.914523 1.245151 ESP Fit Center 8113 is at 2.800279 -5.071040 1.245151 ESP Fit Center 8114 is at 3.197977 -5.166519 1.245151 ESP Fit Center 8115 is at 3.605715 -5.198608 1.245151 ESP Fit Center 8116 is at 4.013453 -5.166519 1.245151 ESP Fit Center 8117 is at 4.411151 -5.071040 1.245151 ESP Fit Center 8118 is at 4.789017 -4.914523 1.245151 ESP Fit Center 8119 is at 5.137746 -4.700821 1.245151 ESP Fit Center 8120 is at 5.448751 -4.435198 1.245151 ESP Fit Center 8121 is at 5.714375 -4.124193 1.245151 ESP Fit Center 8122 is at 5.928076 -3.775464 1.245151 ESP Fit Center 8123 is at 6.084593 -3.397598 1.245151 ESP Fit Center 8124 is at 1.789510 -4.630102 0.845254 ESP Fit Center 8125 is at 2.121886 -4.883460 0.845254 ESP Fit Center 8126 is at 2.489040 -5.083113 0.845254 ESP Fit Center 8127 is at 2.882369 -5.224379 0.845254 ESP Fit Center 8128 is at 3.292653 -5.303949 0.845254 ESP Fit Center 8129 is at 3.710274 -5.319957 0.845254 ESP Fit Center 8130 is at 4.125445 -5.272028 0.845254 ESP Fit Center 8131 is at 4.528433 -5.161284 0.845254 ESP Fit Center 8132 is at 4.909794 -4.990323 0.845254 ESP Fit Center 8133 is at 5.260588 -4.763151 0.845254 ESP Fit Center 8134 is at 5.572594 -4.485093 0.845254 ESP Fit Center 8135 is at 5.838497 -4.162666 0.845254 ESP Fit Center 8136 is at 6.052066 -3.803428 0.845254 ESP Fit Center 8137 is at 6.208295 -3.415798 0.845254 ESP Fit Center 8138 is at 1.864825 -4.775169 0.431440 ESP Fit Center 8139 is at 2.209630 -5.010253 0.431440 ESP Fit Center 8140 is at 2.585621 -5.191320 0.431440 ESP Fit Center 8141 is at 2.984399 -5.314327 0.431440 ESP Fit Center 8142 is at 3.397056 -5.376525 0.431440 ESP Fit Center 8143 is at 3.814374 -5.376525 0.431440 ESP Fit Center 8144 is at 4.227032 -5.314327 0.431440 ESP Fit Center 8145 is at 4.625810 -5.191320 0.431440 ESP Fit Center 8146 is at 5.001801 -5.010253 0.431440 ESP Fit Center 8147 is at 5.346605 -4.775169 0.431440 ESP Fit Center 8148 is at 5.652521 -4.491320 0.431440 ESP Fit Center 8149 is at 5.912715 -4.165048 0.431440 ESP Fit Center 8150 is at 6.121374 -3.803639 0.431440 ESP Fit Center 8151 is at 6.273838 -3.415169 0.431440 ESP Fit Center 8152 is at 1.864825 -4.775169 0.012952 ESP Fit Center 8153 is at 2.209630 -5.010253 0.012952 ESP Fit Center 8154 is at 2.585621 -5.191320 0.012952 ESP Fit Center 8155 is at 2.984399 -5.314327 0.012952 ESP Fit Center 8156 is at 3.397056 -5.376525 0.012952 ESP Fit Center 8157 is at 3.814374 -5.376525 0.012952 ESP Fit Center 8158 is at 4.227032 -5.314327 0.012952 ESP Fit Center 8159 is at 4.625810 -5.191320 0.012952 ESP Fit Center 8160 is at 5.001801 -5.010253 0.012952 ESP Fit Center 8161 is at 5.346605 -4.775169 0.012952 ESP Fit Center 8162 is at 5.652521 -4.491320 0.012952 ESP Fit Center 8163 is at 5.912715 -4.165048 0.012952 ESP Fit Center 8164 is at 6.121374 -3.803639 0.012952 ESP Fit Center 8165 is at 6.273838 -3.415169 0.012952 ESP Fit Center 8166 is at 1.789510 -4.630102 -0.400863 ESP Fit Center 8167 is at 2.121886 -4.883460 -0.400863 ESP Fit Center 8168 is at 2.489040 -5.083113 -0.400863 ESP Fit Center 8169 is at 2.882369 -5.224379 -0.400863 ESP Fit Center 8170 is at 3.292653 -5.303949 -0.400863 ESP Fit Center 8171 is at 3.710274 -5.319957 -0.400863 ESP Fit Center 8172 is at 4.125445 -5.272028 -0.400863 ESP Fit Center 8173 is at 4.528433 -5.161284 -0.400863 ESP Fit Center 8174 is at 4.909794 -4.990323 -0.400863 ESP Fit Center 8175 is at 5.260588 -4.763151 -0.400863 ESP Fit Center 8176 is at 5.572594 -4.485093 -0.400863 ESP Fit Center 8177 is at 5.838497 -4.162666 -0.400863 ESP Fit Center 8178 is at 6.052066 -3.803428 -0.400863 ESP Fit Center 8179 is at 6.208295 -3.415798 -0.400863 ESP Fit Center 8180 is at 2.073684 -4.700821 -0.800759 ESP Fit Center 8181 is at 2.422413 -4.914523 -0.800759 ESP Fit Center 8182 is at 2.800279 -5.071040 -0.800759 ESP Fit Center 8183 is at 3.197977 -5.166519 -0.800759 ESP Fit Center 8184 is at 3.605715 -5.198608 -0.800759 ESP Fit Center 8185 is at 4.013453 -5.166519 -0.800759 ESP Fit Center 8186 is at 4.411151 -5.071040 -0.800759 ESP Fit Center 8187 is at 4.789017 -4.914523 -0.800759 ESP Fit Center 8188 is at 5.137746 -4.700821 -0.800759 ESP Fit Center 8189 is at 5.448751 -4.435198 -0.800759 ESP Fit Center 8190 is at 5.714375 -4.124193 -0.800759 ESP Fit Center 8191 is at 5.928076 -3.775464 -0.800759 ESP Fit Center 8192 is at 6.084593 -3.397598 -0.800759 ESP Fit Center 8193 is at 2.163806 -4.541751 -1.177804 ESP Fit Center 8194 is at 2.514029 -4.757392 -1.177804 ESP Fit Center 8195 is at 2.895658 -4.910743 -1.177804 ESP Fit Center 8196 is at 3.297713 -4.997393 -1.177804 ESP Fit Center 8197 is at 3.708630 -5.014848 -1.177804 ESP Fit Center 8198 is at 4.116585 -4.962607 -1.177804 ESP Fit Center 8199 is at 4.509844 -4.842173 -1.177804 ESP Fit Center 8200 is at 4.877093 -4.657010 -1.177804 ESP Fit Center 8201 is at 5.207766 -4.412446 -1.177804 ESP Fit Center 8202 is at 5.492352 -4.115515 -1.177804 ESP Fit Center 8203 is at 5.722662 -3.774759 -1.177804 ESP Fit Center 8204 is at 5.892072 -3.399983 -1.177804 ESP Fit Center 8205 is at 2.172141 -4.246595 -1.523576 ESP Fit Center 8206 is at 2.511151 -4.488003 -1.523576 ESP Fit Center 8207 is at 2.889722 -4.660890 -1.523576 ESP Fit Center 8208 is at 3.294170 -4.759008 -1.523576 ESP Fit Center 8209 is at 3.709878 -4.778811 -1.523576 ESP Fit Center 8210 is at 4.121822 -4.719582 -1.523576 ESP Fit Center 8211 is at 4.515112 -4.583463 -1.523576 ESP Fit Center 8212 is at 4.875534 -4.375373 -1.523576 ESP Fit Center 8213 is at 5.190062 -4.102833 -1.523576 ESP Fit Center 8214 is at 5.447327 -3.775694 -1.523576 ESP Fit Center 8215 is at 5.638032 -3.405779 -1.523576 ESP Fit Center 8216 is at 2.223069 -3.901874 -1.830349 ESP Fit Center 8217 is at 2.536944 -4.168482 -1.830349 ESP Fit Center 8218 is at 2.900793 -4.361383 -1.830349 ESP Fit Center 8219 is at 3.297604 -4.471557 -1.830349 ESP Fit Center 8220 is at 3.708822 -4.493853 -1.830349 ESP Fit Center 8221 is at 4.115219 -4.427227 -1.830349 ESP Fit Center 8222 is at 4.497791 -4.274796 -1.830349 ESP Fit Center 8223 is at 4.838652 -4.043687 -1.830349 ESP Fit Center 8224 is at 5.121861 -3.744706 -1.830349 ESP Fit Center 8225 is at 2.490398 -3.707479 -2.091273 ESP Fit Center 8226 is at 2.817067 -3.958141 -2.091273 ESP Fit Center 8227 is at 3.197481 -4.115713 -2.091273 ESP Fit Center 8228 is at 3.605715 -4.169458 -2.091273 ESP Fit Center 8229 is at 4.013950 -4.115713 -2.091273 ESP Fit Center 8230 is at 4.394363 -3.958141 -2.091273 ESP Fit Center 8231 is at 4.721032 -3.707479 -2.091273 ESP Fit Center 8232 is at 2.675067 -3.373068 -2.300517 ESP Fit Center 8233 is at 2.998278 -3.644274 -2.300517 ESP Fit Center 8234 is at 3.394754 -3.788580 -2.300517 ESP Fit Center 8235 is at 3.816676 -3.788580 -2.300517 ESP Fit Center 8236 is at 4.213152 -3.644274 -2.300517 ESP Fit Center 8237 is at 4.536363 -3.373068 -2.300517 ESP Fit Center 8238 is at 3.193058 -3.306905 -2.453408 ESP Fit Center 8239 is at 3.605715 -3.417476 -2.453408 ESP Fit Center 8240 is at 4.018372 -3.306905 -2.453408 ESP Fit Center 8241 is at 3.397056 -2.953570 -2.546531 ESP Fit Center 8242 is at -0.506869 -0.674497 3.189246 ESP Fit Center 8243 is at -0.098369 -0.674497 3.161304 ESP Fit Center 8244 is at -0.302619 -0.320726 3.161304 ESP Fit Center 8245 is at -0.711119 -0.320726 3.161304 ESP Fit Center 8246 is at -0.915369 -0.674497 3.161304 ESP Fit Center 8247 is at -0.711119 -1.028269 3.161304 ESP Fit Center 8248 is at -0.302619 -1.028269 3.161304 ESP Fit Center 8249 is at 0.194084 -0.269802 3.077998 ESP Fit Center 8250 is at -0.102173 0.026455 3.077998 ESP Fit Center 8251 is at -0.506869 0.134893 3.077998 ESP Fit Center 8252 is at -0.911564 0.026455 3.077998 ESP Fit Center 8253 is at -1.207821 -0.269802 3.077998 ESP Fit Center 8254 is at -1.316259 -0.674497 3.077998 ESP Fit Center 8255 is at -1.207821 -1.079192 3.077998 ESP Fit Center 8256 is at -0.911564 -1.375450 3.077998 ESP Fit Center 8257 is at -0.506869 -1.483887 3.077998 ESP Fit Center 8258 is at -0.102173 -1.375450 3.077998 ESP Fit Center 8259 is at 0.194084 -1.079192 3.077998 ESP Fit Center 8260 is at 0.090733 0.360579 2.940880 ESP Fit Center 8261 is at -1.702072 -0.674497 2.940880 ESP Fit Center 8262 is at -1.629992 -1.083281 2.940880 ESP Fit Center 8263 is at -1.422447 -1.442759 2.940880 ESP Fit Center 8264 is at -1.104470 -1.709574 2.940880 ESP Fit Center 8265 is at -0.714414 -1.851543 2.940880 ESP Fit Center 8266 is at -0.299324 -1.851543 2.940880 ESP Fit Center 8267 is at 0.090733 -1.709574 2.940880 ESP Fit Center 8268 is at -1.716010 -1.658207 2.752505 ESP Fit Center 8269 is at -1.405770 -1.947951 2.752505 ESP Fit Center 8270 is at -1.028863 -2.143248 2.752505 ESP Fit Center 8271 is at -0.613242 -2.229615 2.752505 ESP Fit Center 8272 is at -0.189731 -2.200646 2.752505 ESP Fit Center 8273 is at -0.813165 -2.542820 2.516380 ESP Fit Center 8274 is at -0.404369 -2.564984 2.516380 ESP Fit Center 8275 is at -0.818178 -3.105556 -1.540795 ESP Fit Center 8276 is at -0.402849 -3.123199 -1.540795 ESP Fit Center 8277 is at -1.942656 -2.331484 -1.858413 ESP Fit Center 8278 is at -1.603123 -2.573265 -1.858413 ESP Fit Center 8279 is at -1.223968 -2.746419 -1.858413 ESP Fit Center 8280 is at -0.818895 -2.844689 -1.858413 ESP Fit Center 8281 is at -0.402545 -2.864522 -1.858413 ESP Fit Center 8282 is at -2.129125 -1.650577 -2.137888 ESP Fit Center 8283 is at -1.881370 -1.976494 -2.137888 ESP Fit Center 8284 is at -1.569344 -2.241531 -2.137888 ESP Fit Center 8285 is at -1.207638 -2.433295 -2.137888 ESP Fit Center 8286 is at -0.813165 -2.542820 -2.137888 ESP Fit Center 8287 is at -0.404369 -2.564984 -2.137888 ESP Fit Center 8288 is at -1.936573 -1.295506 -2.374012 ESP Fit Center 8289 is at -1.716010 -1.658207 -2.374012 ESP Fit Center 8290 is at -1.405770 -1.947951 -2.374012 ESP Fit Center 8291 is at -1.028863 -2.143248 -2.374012 ESP Fit Center 8292 is at -0.613242 -2.229615 -2.374012 ESP Fit Center 8293 is at -0.189731 -2.200646 -2.374012 ESP Fit Center 8294 is at -1.629992 -1.083281 -2.562388 ESP Fit Center 8295 is at -1.422447 -1.442759 -2.562388 ESP Fit Center 8296 is at -1.104470 -1.709574 -2.562388 ESP Fit Center 8297 is at -0.714414 -1.851543 -2.562388 ESP Fit Center 8298 is at -0.299324 -1.851543 -2.562388 ESP Fit Center 8299 is at 0.090733 -1.709574 -2.562388 ESP Fit Center 8300 is at -0.102173 0.026455 -2.699506 ESP Fit Center 8301 is at -1.316259 -0.674497 -2.699506 ESP Fit Center 8302 is at -1.207821 -1.079192 -2.699506 ESP Fit Center 8303 is at -0.911564 -1.375450 -2.699506 ESP Fit Center 8304 is at -0.506869 -1.483887 -2.699506 ESP Fit Center 8305 is at -0.102173 -1.375450 -2.699506 ESP Fit Center 8306 is at -0.098369 -0.674497 -2.782812 ESP Fit Center 8307 is at -0.302619 -0.320726 -2.782812 ESP Fit Center 8308 is at -0.711119 -0.320726 -2.782812 ESP Fit Center 8309 is at -0.915369 -0.674497 -2.782812 ESP Fit Center 8310 is at -0.711119 -1.028269 -2.782812 ESP Fit Center 8311 is at -0.302619 -1.028269 -2.782812 ESP Fit Center 8312 is at -0.506869 -0.674497 -2.810754 ESP Fit Center 8313 is at 3.972721 3.078772 1.724519 ESP Fit Center 8314 is at 3.576853 3.219464 1.724519 ESP Fit Center 8315 is at 3.157706 3.248134 1.724519 ESP Fit Center 8316 is at 3.991178 3.397187 1.428703 ESP Fit Center 8317 is at 3.582236 3.519616 1.428703 ESP Fit Center 8318 is at 3.156083 3.544437 1.428703 ESP Fit Center 8319 is at 2.735693 3.470311 1.428703 ESP Fit Center 8320 is at 4.362414 3.472915 1.086013 ESP Fit Center 8321 is at 3.984844 3.658122 1.086013 ESP Fit Center 8322 is at 3.577720 3.763533 1.086013 ESP Fit Center 8323 is at 3.157711 3.784834 1.086013 ESP Fit Center 8324 is at 2.742012 3.721151 1.086013 ESP Fit Center 8325 is at 4.199853 3.760499 0.706861 ESP Fit Center 8326 is at 3.794681 3.900731 0.706861 ESP Fit Center 8327 is at 3.370293 3.961748 0.706861 ESP Fit Center 8328 is at 2.942026 3.941348 0.706861 ESP Fit Center 8329 is at 2.525359 3.840265 0.706861 ESP Fit Center 8330 is at 4.382990 3.790362 0.302768 ESP Fit Center 8331 is at 3.993357 3.956899 0.302768 ESP Fit Center 8332 is at 3.580249 4.051189 0.302768 ESP Fit Center 8333 is at 3.156943 4.070199 0.302768 ESP Fit Center 8334 is at 2.737046 4.013320 0.302768 ESP Fit Center 8335 is at 4.805673 3.547547 -0.113987 ESP Fit Center 8336 is at 4.462983 3.787502 -0.113987 ESP Fit Center 8337 is at 4.083831 3.964303 -0.113987 ESP Fit Center 8338 is at 3.679739 4.072579 -0.113987 ESP Fit Center 8339 is at 3.262983 4.109041 -0.113987 ESP Fit Center 8340 is at 2.846228 4.072579 -0.113987 ESP Fit Center 8341 is at 4.736625 3.556929 -0.530743 ESP Fit Center 8342 is at 4.382990 3.790362 -0.530743 ESP Fit Center 8343 is at 3.993357 3.956899 -0.530743 ESP Fit Center 8344 is at 3.580249 4.051189 -0.530743 ESP Fit Center 8345 is at 3.156943 4.070199 -0.530743 ESP Fit Center 8346 is at 2.737046 4.013320 -0.530743 ESP Fit Center 8347 is at 4.895193 3.265350 -0.934836 ESP Fit Center 8348 is at 4.571164 3.546123 -0.934836 ESP Fit Center 8349 is at 4.199853 3.760499 -0.934836 ESP Fit Center 8350 is at 3.794681 3.900731 -0.934836 ESP Fit Center 8351 is at 3.370293 3.961748 -0.934836 ESP Fit Center 8352 is at 2.942026 3.941348 -0.934836 ESP Fit Center 8353 is at 2.525359 3.840265 -0.934836 ESP Fit Center 8354 is at 4.694974 3.215494 -1.313987 ESP Fit Center 8355 is at 4.362414 3.472915 -1.313987 ESP Fit Center 8356 is at 3.984844 3.658122 -1.313987 ESP Fit Center 8357 is at 3.577720 3.763533 -1.313987 ESP Fit Center 8358 is at 3.157711 3.784834 -1.313987 ESP Fit Center 8359 is at 2.742012 3.721151 -1.313987 ESP Fit Center 8360 is at 4.360863 3.183749 -1.656677 ESP Fit Center 8361 is at 3.991178 3.397187 -1.656677 ESP Fit Center 8362 is at 3.582236 3.519616 -1.656677 ESP Fit Center 8363 is at 3.156083 3.544437 -1.656677 ESP Fit Center 8364 is at 2.735693 3.470311 -1.656677 ESP Fit Center 8365 is at 3.972721 3.078772 -1.952494 ESP Fit Center 8366 is at 3.576853 3.219464 -1.952494 ESP Fit Center 8367 is at 3.157706 3.248134 -1.952494 ESP Fit Center 8368 is at 2.746368 3.162657 -1.952494 ESP Fit Center 8369 is at 3.471361 2.890810 -2.192448 ESP Fit Center 8370 is at 3.054605 2.890810 -2.192448 ESP Fit Center 8371 is at 0.634276 1.831973 2.660337 ESP Fit Center 8372 is at 0.842935 2.193382 2.629063 ESP Fit Center 8373 is at 1.046933 2.546717 2.535941 ESP Fit Center 8374 is at 0.634276 2.657288 2.535941 ESP Fit Center 8375 is at 1.564924 2.612880 2.383050 ESP Fit Center 8376 is at 1.241713 2.884086 2.383050 ESP Fit Center 8377 is at 0.845237 3.028391 2.383050 ESP Fit Center 8378 is at 1.749593 2.947290 2.173806 ESP Fit Center 8379 is at 1.422924 3.197952 2.173806 ESP Fit Center 8380 is at 1.042511 3.355525 2.173806 ESP Fit Center 8381 is at 0.634276 3.409270 2.173806 ESP Fit Center 8382 is at 1.867213 3.283499 1.912882 ESP Fit Center 8383 is at 1.526352 3.514608 1.912882 ESP Fit Center 8384 is at 1.143780 3.667039 1.912882 ESP Fit Center 8385 is at 0.737383 3.733664 1.912882 ESP Fit Center 8386 is at 2.218623 3.342645 1.606109 ESP Fit Center 8387 is at 1.904095 3.615185 1.606109 ESP Fit Center 8388 is at 1.543673 3.823274 1.606109 ESP Fit Center 8389 is at 1.150383 3.959394 1.606109 ESP Fit Center 8390 is at 0.738439 4.018622 1.606109 ESP Fit Center 8391 is at 2.236327 3.652257 1.260337 ESP Fit Center 8392 is at 1.905654 3.896822 1.260337 ESP Fit Center 8393 is at 1.538405 4.081985 1.260337 ESP Fit Center 8394 is at 1.145146 4.202419 1.260337 ESP Fit Center 8395 is at 2.166307 3.940633 0.883292 ESP Fit Center 8396 is at 1.817578 4.154334 0.883292 ESP Fit Center 8397 is at 1.439713 4.310851 0.883292 ESP Fit Center 8398 is at 2.289149 4.002962 0.483396 ESP Fit Center 8399 is at 1.938355 4.230135 0.483396 ESP Fit Center 8400 is at 1.556994 4.401096 0.483396 ESP Fit Center 8401 is at 2.375166 4.014980 0.069581 ESP Fit Center 8402 is at 2.030362 4.250064 0.069581 ESP Fit Center 8403 is at 1.654371 4.431132 0.069581 ESP Fit Center 8404 is at 2.375166 4.014980 -0.348907 ESP Fit Center 8405 is at 2.030362 4.250064 -0.348907 ESP Fit Center 8406 is at 1.654371 4.431132 -0.348907 ESP Fit Center 8407 is at 2.289149 4.002962 -0.762721 ESP Fit Center 8408 is at 1.938355 4.230135 -0.762721 ESP Fit Center 8409 is at 1.556994 4.401096 -0.762721 ESP Fit Center 8410 is at 2.166307 3.940633 -1.162618 ESP Fit Center 8411 is at 1.817578 4.154334 -1.162618 ESP Fit Center 8412 is at 1.439713 4.310851 -1.162618 ESP Fit Center 8413 is at 2.236327 3.652257 -1.539663 ESP Fit Center 8414 is at 1.905654 3.896822 -1.539663 ESP Fit Center 8415 is at 1.538405 4.081985 -1.539663 ESP Fit Center 8416 is at 1.145146 4.202419 -1.539663 ESP Fit Center 8417 is at 2.218623 3.342645 -1.885434 ESP Fit Center 8418 is at 1.904095 3.615185 -1.885434 ESP Fit Center 8419 is at 1.543673 3.823274 -1.885434 ESP Fit Center 8420 is at 1.150383 3.959394 -1.885434 ESP Fit Center 8421 is at 0.738439 4.018622 -1.885434 ESP Fit Center 8422 is at 2.150422 2.984518 -2.192208 ESP Fit Center 8423 is at 1.867213 3.283499 -2.192208 ESP Fit Center 8424 is at 1.526352 3.514608 -2.192208 ESP Fit Center 8425 is at 1.143780 3.667039 -2.192208 ESP Fit Center 8426 is at 0.737383 3.733664 -2.192208 ESP Fit Center 8427 is at 2.000255 2.620622 -2.453131 ESP Fit Center 8428 is at 1.749593 2.947290 -2.453131 ESP Fit Center 8429 is at 1.422924 3.197952 -2.453131 ESP Fit Center 8430 is at 1.042511 3.355525 -2.453131 ESP Fit Center 8431 is at 0.634276 3.409270 -2.453131 ESP Fit Center 8432 is at 1.775885 2.247485 -2.662376 ESP Fit Center 8433 is at 1.564924 2.612880 -2.662376 ESP Fit Center 8434 is at 1.241713 2.884086 -2.662376 ESP Fit Center 8435 is at 0.845237 3.028391 -2.662376 ESP Fit Center 8436 is at 0.423316 3.028391 -2.662376 ESP Fit Center 8437 is at 1.459591 1.831973 -2.815267 ESP Fit Center 8438 is at 1.349020 2.244631 -2.815267 ESP Fit Center 8439 is at 1.046933 2.546717 -2.815267 ESP Fit Center 8440 is at 0.634276 2.657288 -2.815267 ESP Fit Center 8441 is at 0.221619 2.546717 -2.815267 ESP Fit Center 8442 is at 1.051595 1.831973 -2.908389 ESP Fit Center 8443 is at 0.842935 2.193382 -2.908389 ESP Fit Center 8444 is at 0.425617 2.193382 -2.908389 ESP Fit Center 8445 is at 0.216958 1.831973 -2.908389 ESP Fit Center 8446 is at 0.425617 1.470565 -2.908389 ESP Fit Center 8447 is at 0.842935 1.470565 -2.908389 ESP Fit Center 8448 is at 0.634276 1.831973 -2.939663 ESP Fit Center 8449 is at -1.531159 -2.605812 2.390225 ESP Fit Center 8450 is at -1.139536 -2.748350 2.390225 ESP Fit Center 8451 is at -0.722781 -2.748350 2.390225 ESP Fit Center 8452 is at -1.820798 -2.826913 2.150270 ESP Fit Center 8453 is at -1.447774 -3.020198 2.150270 ESP Fit Center 8454 is at -1.036435 -3.105675 2.150270 ESP Fit Center 8455 is at -0.617289 -3.077005 2.150270 ESP Fit Center 8456 is at -1.850412 -3.158775 1.854454 ESP Fit Center 8457 is at -1.458448 -3.327851 1.854454 ESP Fit Center 8458 is at -1.038058 -3.401977 1.854454 ESP Fit Center 8459 is at -0.611905 -3.377157 1.854454 ESP Fit Center 8460 is at -1.846501 -3.432633 1.511764 ESP Fit Center 8461 is at -1.452130 -3.578692 1.511764 ESP Fit Center 8462 is at -1.036431 -3.642374 1.511764 ESP Fit Center 8463 is at -0.616422 -3.621074 1.511764 ESP Fit Center 8464 is at -2.058790 -3.519696 1.132612 ESP Fit Center 8465 is at -1.668783 -3.697806 1.132612 ESP Fit Center 8466 is at -1.252116 -3.798888 1.132612 ESP Fit Center 8467 is at -0.823849 -3.819289 1.132612 ESP Fit Center 8468 is at -2.233225 -3.539127 0.728519 ESP Fit Center 8469 is at -1.860088 -3.739920 0.728519 ESP Fit Center 8470 is at -1.457095 -3.870861 0.728519 ESP Fit Center 8471 is at -1.037198 -3.927740 0.728519 ESP Fit Center 8472 is at -0.613893 -3.908729 0.728519 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ESP Fit Center 8509 is at -1.305849 1.282004 3.015088 ESP Fit Center 8510 is at -1.710545 1.173566 3.015088 ESP Fit Center 8511 is at -1.710545 -0.228339 3.015088 ESP Fit Center 8512 is at -0.182726 0.881397 2.877970 ESP Fit Center 8513 is at -1.513394 1.649659 2.877970 ESP Fit Center 8514 is at -2.221428 1.240876 -2.625297 ESP Fit Center 8515 is at -1.903451 -0.562463 -2.625297 ESP Fit Center 8516 is at -0.496459 0.472614 -2.762415 ESP Fit Center 8517 is at -2.006802 0.877309 -2.762415 ESP Fit Center 8518 is at -2.115240 0.472614 -2.762415 ESP Fit Center 8519 is at -2.006802 0.067919 -2.762415 ESP Fit Center 8520 is at -1.710545 -0.228339 -2.762415 ESP Fit Center 8521 is at -1.305849 -0.336777 -2.762415 ESP Fit Center 8522 is at -0.901154 -0.228339 -2.762415 ESP Fit Center 8523 is at -0.604897 0.067919 -2.762415 ESP Fit Center 8524 is at -0.897349 0.472614 -2.845721 ESP Fit Center 8525 is at -1.510099 0.826385 -2.845721 ESP Fit Center 8526 is at -1.714349 0.472614 -2.845721 ESP Fit 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is at -2.197008 4.934358 -2.143774 ESP Fit Center 8620 is at 0.238371 3.657397 -2.423248 ESP Fit Center 8621 is at 0.027306 4.008190 -2.423248 ESP Fit Center 8622 is at -1.377409 4.752923 -2.423248 ESP Fit Center 8623 is at -1.786205 4.730759 -2.423248 ESP Fit Center 8624 is at -2.180678 4.621234 -2.423248 ESP Fit Center 8625 is at 0.021041 3.282982 -2.659373 ESP Fit Center 8626 is at -0.148081 3.672338 -2.659373 ESP Fit Center 8627 is at -0.415978 4.001628 -2.659373 ESP Fit Center 8628 is at -0.762781 4.246429 -2.659373 ESP Fit Center 8629 is at -1.162771 4.388585 -2.659373 ESP Fit Center 8630 is at -1.586282 4.417554 -2.659373 ESP Fit Center 8631 is at -2.001903 4.331187 -2.659373 ESP Fit Center 8632 is at -2.378810 4.135889 -2.659373 ESP Fit Center 8633 is at -0.284705 2.862436 -2.847748 ESP Fit Center 8634 is at -0.356785 3.271220 -2.847748 ESP Fit Center 8635 is at -0.564330 3.630698 -2.847748 ESP Fit Center 8636 is at -0.882307 3.897512 -2.847748 ESP Fit Center 8637 is at 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3.216207 -3.068172 ESP Fit Center 8656 is at -1.684159 3.216207 -3.068172 ESP Fit Center 8657 is at -1.888409 2.862436 -3.068172 ESP Fit Center 8658 is at -1.684159 2.508665 -3.068172 ESP Fit Center 8659 is at -1.275659 2.508665 -3.068172 ESP Fit Center 8660 is at -1.479909 2.862436 -3.096114 ESP Fit Center 8661 is at -2.692251 0.375865 3.226146 ESP Fit Center 8662 is at -2.283751 0.375865 3.198204 ESP Fit Center 8663 is at -2.488001 0.729636 3.198204 ESP Fit Center 8664 is at -2.896501 0.729636 3.198204 ESP Fit Center 8665 is at -3.100751 0.375865 3.198204 ESP Fit Center 8666 is at -2.896501 0.022093 3.198204 ESP Fit Center 8667 is at -2.488001 0.022093 3.198204 ESP Fit Center 8668 is at -1.882861 0.375865 3.114898 ESP Fit Center 8669 is at -1.991299 0.780560 3.114898 ESP Fit Center 8670 is at -2.287556 1.076817 3.114898 ESP Fit Center 8671 is at -2.692251 1.185255 3.114898 ESP Fit Center 8672 is at -3.096946 1.076817 3.114898 ESP Fit Center 8673 is at -3.393204 0.780560 3.114898 ESP Fit Center 8674 is at -3.501641 0.375865 3.114898 ESP Fit Center 8675 is at -2.692251 -0.433526 3.114898 ESP Fit Center 8676 is at -2.287556 -0.325088 3.114898 ESP Fit Center 8677 is at -1.991299 -0.028830 3.114898 ESP Fit Center 8678 is at -2.094650 1.410941 2.977780 ESP Fit Center 8679 is at -2.094650 -0.659212 2.977780 ESP Fit Center 8680 is at -1.776672 -0.392397 2.977780 ESP Fit Center 8681 is at -1.975124 1.759857 2.789404 ESP Fit Center 8682 is at -2.375114 -1.150284 -2.337112 ESP Fit Center 8683 is at -2.899796 -0.801181 -2.525488 ESP Fit Center 8684 is at -2.484706 -0.801181 -2.525488 ESP Fit Center 8685 is at -2.287556 1.076817 -2.662606 ESP Fit Center 8686 is at -3.096946 -0.325088 -2.662606 ESP Fit Center 8687 is at -2.692251 -0.433526 -2.662606 ESP Fit Center 8688 is at -2.287556 -0.325088 -2.662606 ESP Fit Center 8689 is at -2.283751 0.375865 -2.745912 ESP Fit Center 8690 is at -2.488001 0.729636 -2.745912 ESP Fit Center 8691 is at -2.896501 0.729636 -2.745912 ESP Fit Center 8692 is at -3.100751 0.375865 -2.745912 ESP Fit Center 8693 is at -2.896501 0.022093 -2.745912 ESP Fit Center 8694 is at -2.488001 0.022093 -2.745912 ESP Fit Center 8695 is at -2.692251 0.375865 -2.773854 ESP Fit Center 8696 is at -2.851151 2.756193 3.001980 ESP Fit Center 8697 is at -2.442651 2.756193 2.974038 ESP Fit Center 8698 is at -2.646901 3.109965 2.974038 ESP Fit Center 8699 is at -3.055401 3.109965 2.974038 ESP Fit Center 8700 is at -3.259651 2.756193 2.974038 ESP Fit Center 8701 is at -2.646901 2.402422 2.974038 ESP Fit Center 8702 is at -2.041760 2.756193 2.890732 ESP Fit Center 8703 is at -2.150198 3.160889 2.890732 ESP Fit Center 8704 is at -2.446455 3.457146 2.890732 ESP Fit Center 8705 is at -2.851151 3.565584 2.890732 ESP Fit Center 8706 is at -3.255846 3.457146 2.890732 ESP Fit Center 8707 is at -3.552103 3.160889 2.890732 ESP Fit Center 8708 is at -3.660541 2.756193 2.890732 ESP Fit Center 8709 is at -2.150198 2.351498 2.890732 ESP Fit Center 8710 is at 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ESP Fit Center 8729 is at -4.225652 4.058190 2.329114 ESP Fit Center 8730 is at -4.473407 3.732273 2.329114 ESP Fit Center 8731 is at -4.645308 3.360715 2.329114 ESP Fit Center 8732 is at -2.334247 4.886898 2.049639 ESP Fit Center 8733 is at -2.746827 4.946218 2.049639 ESP Fit Center 8734 is at -3.163177 4.926385 2.049639 ESP Fit Center 8735 is at -3.568250 4.828115 2.049639 ESP Fit Center 8736 is at -4.574578 4.111512 2.049639 ESP Fit Center 8737 is at -4.799929 3.760859 2.049639 ESP Fit Center 8738 is at -4.954847 3.373894 2.049639 ESP Fit Center 8739 is at -2.334795 5.152093 1.732021 ESP Fit Center 8740 is at -2.747131 5.204895 1.732021 ESP Fit Center 8741 is at -5.084489 3.765726 1.732021 ESP Fit Center 8742 is at -2.434463 5.387055 1.382175 ESP Fit Center 8743 is at -5.384438 3.579308 1.382175 ESP Fit Center 8744 is at -5.482012 3.172881 -1.378215 ESP Fit Center 8745 is at -2.747131 5.204895 -1.728061 ESP Fit Center 8746 is at -5.222977 3.373769 -1.728061 ESP Fit Center 8747 is at 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2.968443 -2.561279 ESP Fit Center 8766 is at -4.395384 2.543943 -2.561279 ESP Fit Center 8767 is at -2.643606 3.933239 -2.749654 ESP Fit Center 8768 is at -3.058695 3.933239 -2.749654 ESP Fit Center 8769 is at -3.448752 3.791270 -2.749654 ESP Fit Center 8770 is at -3.766729 3.524455 -2.749654 ESP Fit Center 8771 is at -3.974274 3.164977 -2.749654 ESP Fit Center 8772 is at -4.046354 2.756193 -2.749654 ESP Fit Center 8773 is at -3.974274 2.347410 -2.749654 ESP Fit Center 8774 is at -2.643606 1.579148 -2.749654 ESP Fit Center 8775 is at -2.446455 3.457146 -2.886772 ESP Fit Center 8776 is at -2.851151 3.565584 -2.886772 ESP Fit Center 8777 is at -3.255846 3.457146 -2.886772 ESP Fit Center 8778 is at -3.552103 3.160889 -2.886772 ESP Fit Center 8779 is at -3.660541 2.756193 -2.886772 ESP Fit Center 8780 is at -3.552103 2.351498 -2.886772 ESP Fit Center 8781 is at -3.255846 2.055241 -2.886772 ESP Fit Center 8782 is at -2.851151 1.946803 -2.886772 ESP Fit Center 8783 is at -2.446455 2.055241 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Center 9332 is at -4.645216 -4.188561 2.300179 ESP Fit Center 9333 is at -4.225207 -4.167260 2.300179 ESP Fit Center 9334 is at -3.818083 -4.061849 2.300179 ESP Fit Center 9335 is at -3.440512 -3.876641 2.300179 ESP Fit Center 9336 is at -3.107953 -3.619221 2.300179 ESP Fit Center 9337 is at -2.834019 -3.300126 2.300179 ESP Fit Center 9338 is at -2.629926 -2.932421 2.300179 ESP Fit Center 9339 is at -6.016826 -3.817181 1.921027 ESP Fit Center 9340 is at -5.667575 -4.065882 1.921027 ESP Fit Center 9341 is at -5.277567 -4.243992 1.921027 ESP Fit Center 9342 is at -4.860901 -4.345074 1.921027 ESP Fit Center 9343 is at -4.432634 -4.365475 1.921027 ESP Fit Center 9344 is at -4.008245 -4.304457 1.921027 ESP Fit Center 9345 is at -3.603074 -4.164226 1.921027 ESP Fit Center 9346 is at -3.231763 -3.949850 1.921027 ESP Fit Center 9347 is at -2.907733 -3.669076 1.921027 ESP Fit Center 9348 is at -2.642696 -3.332054 1.921027 ESP Fit Center 9349 is at -5.842010 -4.085313 1.516935 ESP Fit Center 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Center 9619 is at -2.890200 -3.247448 -2.174764 ESP Fit Center 9620 is at -2.693735 -2.866358 -2.174764 ESP Fit Center 9621 is at -2.572941 -2.454973 -2.174764 ESP Fit Center 9622 is at -2.708987 -2.028162 -2.553915 ESP Fit Center 9623 is at -2.751533 -1.609771 -2.553915 ESP Fit Center 9624 is at -2.877430 -1.208508 -2.553915 ESP Fit Center 9625 is at -5.702790 -3.894213 -2.553915 ESP Fit Center 9626 is at -5.308419 -4.040272 -2.553915 ESP Fit Center 9627 is at -4.892720 -4.103955 -2.553915 ESP Fit Center 9628 is at -4.472711 -4.082654 -2.553915 ESP Fit Center 9629 is at -4.065587 -3.977243 -2.553915 ESP Fit Center 9630 is at -3.688017 -3.792036 -2.553915 ESP Fit Center 9631 is at -3.355457 -3.534615 -2.553915 ESP Fit Center 9632 is at -3.081523 -3.215520 -2.553915 ESP Fit Center 9633 is at -2.877430 -2.847815 -2.553915 ESP Fit Center 9634 is at -2.751533 -2.446553 -2.553915 ESP Fit Center 9635 is at -2.948941 -2.028162 -2.896605 ESP Fit Center 9636 is at -2.998498 -1.604173 -2.896605 ESP Fit Center 9637 is at -3.144498 -1.203041 -2.896605 ESP Fit Center 9638 is at -5.706701 -3.620355 -2.896605 ESP Fit Center 9639 is at -5.314737 -3.789432 -2.896605 ESP Fit Center 9640 is at -4.894347 -3.863558 -2.896605 ESP Fit Center 9641 is at -4.468194 -3.838737 -2.896605 ESP Fit Center 9642 is at -4.059253 -3.716308 -2.896605 ESP Fit Center 9643 is at -3.689568 -3.502870 -2.896605 ESP Fit Center 9644 is at -3.379070 -3.209931 -2.896605 ESP Fit Center 9645 is at -3.144498 -2.853282 -2.896605 ESP Fit Center 9646 is at -2.998498 -2.452150 -2.896605 ESP Fit Center 9647 is at -3.244758 -2.028162 -3.192422 ESP Fit Center 9648 is at -3.301965 -1.611949 -3.192422 ESP Fit Center 9649 is at -3.469343 -1.226605 -3.192422 ESP Fit Center 9650 is at -5.984130 -3.001735 -3.192422 ESP Fit Center 9651 is at -5.677087 -3.288493 -3.192422 ESP Fit Center 9652 is at -5.304063 -3.481778 -3.192422 ESP Fit Center 9653 is at -4.892725 -3.567256 -3.192422 ESP Fit Center 9654 is at -4.473578 -3.538585 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-2.438586 -3.609177 ESP Fit Center 9673 is at -5.197872 -2.739037 -3.609177 ESP Fit Center 9674 is at -4.787448 -2.849010 -3.609177 ESP Fit Center 9675 is at -4.377024 -2.739037 -3.609177 ESP Fit Center 9676 is at -4.076572 -2.438586 -3.609177 ESP Fit Center 9677 is at -4.370692 -2.028162 -3.717454 ESP Fit Center 9678 is at -4.579070 -1.667241 -3.717454 ESP Fit Center 9679 is at -4.995826 -1.667241 -3.717454 ESP Fit Center 9680 is at -5.204203 -2.028162 -3.717454 ESP Fit Center 9681 is at -4.995826 -2.389083 -3.717454 ESP Fit Center 9682 is at -4.579070 -2.389083 -3.717454 ESP Fit Center 9683 is at -4.787448 -2.028162 -3.753915 ESP Fit Center 9684 is at -6.856775 1.361089 -0.871487 ESP Fit Center 9685 is at -6.423422 1.731197 -1.288243 ESP Fit Center 9686 is at -6.766112 1.491242 -1.288243 ESP Fit Center 9687 is at -6.152352 1.826075 -1.704999 ESP Fit Center 9688 is at -6.525488 1.625282 -1.704999 ESP Fit Center 9689 is at -6.856775 1.361089 -1.704999 ESP Fit Center 9690 is at -5.544379 1.885043 -2.109091 ESP Fit Center 9691 is at -5.961046 1.783960 -2.109091 ESP Fit Center 9692 is at -6.351053 1.605850 -2.109091 ESP Fit Center 9693 is at -6.700305 1.357149 -2.109091 ESP Fit Center 9694 is at -6.996178 1.046846 -2.109091 ESP Fit Center 9695 is at -4.908685 1.707228 -2.488243 ESP Fit Center 9696 is at -5.328694 1.728529 -2.488243 ESP Fit Center 9697 is at -5.744394 1.664846 -2.488243 ESP Fit Center 9698 is at -6.138764 1.518787 -2.488243 ESP Fit Center 9699 is at -6.495660 1.296332 -2.488243 ESP Fit Center 9700 is at -6.800471 1.006588 -2.488243 ESP Fit Center 9701 is at -7.040717 0.661417 -2.488243 ESP Fit Center 9702 is at -3.434473 0.076724 -2.830933 ESP Fit Center 9703 is at -3.580473 0.477856 -2.830933 ESP Fit Center 9704 is at -3.815044 0.834505 -2.830933 ESP Fit Center 9705 is at -4.125542 1.127444 -2.830933 ESP Fit Center 9706 is at -4.495227 1.340882 -2.830933 ESP Fit Center 9707 is at -4.904169 1.463311 -2.830933 ESP Fit Center 9708 is at -5.330322 1.488132 -2.830933 ESP Fit Center 9709 is at -5.750712 1.414006 -2.830933 ESP Fit Center 9710 is at -6.142675 1.244929 -2.830933 ESP Fit Center 9711 is at -6.485082 0.990017 -2.830933 ESP Fit Center 9712 is at -6.759472 0.663012 -2.830933 ESP Fit Center 9713 is at -3.680732 -0.347264 -3.126750 ESP Fit Center 9714 is at -3.737939 0.068948 -3.126750 ESP Fit Center 9715 is at -3.905318 0.454293 -3.126750 ESP Fit Center 9716 is at -4.170454 0.780189 -3.126750 ESP Fit Center 9717 is at -4.513684 1.022467 -3.126750 ESP Fit Center 9718 is at -4.909552 1.163159 -3.126750 ESP Fit Center 9719 is at -5.328699 1.191830 -3.126750 ESP Fit Center 9720 is at -5.740038 1.106352 -3.126750 ESP Fit Center 9721 is at -6.113061 0.913067 -3.126750 ESP Fit Center 9722 is at -6.420104 0.626309 -3.126750 ESP Fit Center 9723 is at -6.638395 0.267345 -3.126750 ESP Fit Center 9724 is at -4.023422 -0.347264 -3.366704 ESP Fit Center 9725 is at -4.095791 0.063160 -3.366704 ESP Fit Center 9726 is at -4.304169 0.424081 -3.366704 ESP Fit Center 9727 is at -4.623422 0.691966 -3.366704 ESP Fit Center 9728 is at -5.015044 0.834505 -3.366704 ESP Fit Center 9729 is at -5.431800 0.834505 -3.366704 ESP Fit Center 9730 is at -5.823422 0.691966 -3.366704 ESP Fit Center 9731 is at -6.142675 0.424081 -3.366704 ESP Fit Center 9732 is at -6.351053 0.063160 -3.366704 ESP Fit Center 9733 is at -6.423422 -0.347264 -3.366704 ESP Fit Center 9734 is at -4.402574 -0.347264 -3.543505 ESP Fit Center 9735 is at -4.512547 0.063160 -3.543505 ESP Fit Center 9736 is at -4.812998 0.363611 -3.543505 ESP Fit Center 9737 is at -5.223422 0.473584 -3.543505 ESP Fit Center 9738 is at -5.633846 0.363611 -3.543505 ESP Fit Center 9739 is at -5.934298 0.063160 -3.543505 ESP Fit Center 9740 is at -6.044270 -0.347264 -3.543505 ESP Fit Center 9741 is at -4.806666 -0.347264 -3.651782 ESP Fit Center 9742 is at -5.015044 0.013657 -3.651782 ESP Fit Center 9743 is at -5.431800 0.013657 -3.651782 ESP Fit Center 9744 is at -5.640178 -0.347264 -3.651782 ESP Fit Center 9745 is at -5.223422 -0.347264 -3.688243 ESP Fit Center 9746 is at -7.179240 -0.969738 2.349533 ESP Fit Center 9747 is at -7.387618 -0.608817 2.313072 ESP Fit Center 9748 is at -7.595996 -0.969738 2.313072 ESP Fit Center 9749 is at -7.387618 -1.330659 2.313072 ESP Fit Center 9750 is at -7.179240 -0.148890 2.204796 ESP Fit Center 9751 is at -7.589664 -0.258862 2.204796 ESP Fit Center 9752 is at -7.890116 -0.559314 2.204796 ESP Fit Center 9753 is at -8.000089 -0.969738 2.204796 ESP Fit Center 9754 is at -7.890116 -1.380162 2.204796 ESP Fit Center 9755 is at -7.387618 0.212031 2.027994 ESP Fit Center 9756 is at -7.779240 0.069493 2.027994 ESP Fit Center 9757 is at -8.098494 -0.198393 2.027994 ESP Fit Center 9758 is at -8.306871 -0.559314 2.027994 ESP Fit Center 9759 is at -8.379240 -0.969738 2.027994 ESP Fit Center 9760 is at -8.306871 -1.380162 2.027994 ESP Fit Center 9761 is at -7.284517 0.569356 1.788040 ESP Fit Center 9762 is at -7.695856 0.483879 1.788040 ESP Fit Center 9763 is at -8.068879 0.290594 1.788040 ESP Fit Center 9764 is at -8.375923 0.003835 1.788040 ESP Fit Center 9765 is at -8.594213 -0.355128 1.788040 ESP Fit Center 9766 is at -8.707562 -0.759675 1.788040 ESP Fit Center 9767 is at -8.707562 -1.179801 1.788040 ESP Fit Center 9768 is at -8.594213 -1.584347 1.788040 ESP Fit Center 9769 is at -7.286140 0.865658 1.492224 ESP Fit Center 9770 is at -7.706530 0.791532 1.492224 ESP Fit Center 9771 is at -8.098494 0.622456 1.492224 ESP Fit Center 9772 is at -8.440900 0.367543 1.492224 ESP Fit Center 9773 is at -8.715290 0.040538 1.492224 ESP Fit Center 9774 is at -8.906871 -0.340932 1.492224 ESP Fit Center 9775 is at -9.005316 -0.756300 1.492224 ESP Fit Center 9776 is at -9.005316 -1.183175 1.492224 ESP Fit Center 9777 is at -8.906871 -1.598544 1.492224 ESP Fit Center 9778 is at -6.864504 1.084755 1.149533 ESP Fit Center 9779 is at -7.284513 1.106055 1.149533 ESP Fit Center 9780 is at -7.700212 1.042373 1.149533 ESP Fit Center 9781 is at -8.094582 0.896314 1.149533 ESP Fit Center 9782 is at -8.451479 0.673859 1.149533 ESP Fit Center 9783 is at -8.756289 0.384114 1.149533 ESP Fit Center 9784 is at -8.996536 0.038943 1.149533 ESP Fit Center 9785 is at -9.162381 -0.347523 1.149533 ESP Fit Center 9786 is at -9.247037 -0.759463 1.149533 ESP Fit Center 9787 is at -9.247037 -1.180012 1.149533 ESP Fit Center 9788 is at -9.162381 -1.591952 1.149533 ESP Fit Center 9789 is at -7.071931 1.282970 0.770382 ESP Fit Center 9790 is at -7.500198 1.262569 0.770382 ESP Fit Center 9791 is at -7.916864 1.161487 0.770382 ESP Fit Center 9792 is at -8.306871 0.983377 0.770382 ESP Fit Center 9793 is at -8.656123 0.734676 0.770382 ESP Fit Center 9794 is at -8.951996 0.424373 0.770382 ESP Fit Center 9795 is at -9.183797 0.063683 0.770382 ESP Fit Center 9796 is at -9.343149 -0.334357 0.770382 ESP Fit Center 9797 is at -9.424291 -0.755362 0.770382 ESP Fit Center 9798 is at -9.424291 -1.184114 0.770382 ESP Fit Center 9799 is at -7.285280 1.391421 0.366289 ESP Fit Center 9800 is at -7.705177 1.334542 0.366289 ESP Fit Center 9801 is at -8.108170 1.203602 0.366289 ESP Fit Center 9802 is at -8.481307 1.002808 0.366289 ESP Fit Center 9803 is at -8.812594 0.738616 0.366289 ESP Fit Center 9804 is at -9.091383 0.419515 0.366289 ESP Fit Center 9805 is at -9.308715 0.055763 0.366289 ESP Fit Center 9806 is at -9.457604 -0.340950 0.366289 ESP Fit Center 9807 is at -9.533264 -0.757872 0.366289 ESP Fit Center 9808 is at -9.533264 -1.181604 0.366289 ESP Fit Center 9809 is at -7.179240 1.430262 -0.050467 ESP Fit Center 9810 is at -7.595996 1.393801 -0.050467 ESP Fit Center 9811 is at -8.000089 1.285524 -0.050467 ESP Fit Center 9812 is at -8.379240 1.108723 -0.050467 ESP Fit Center 9813 is at -8.721931 0.868769 -0.050467 ESP Fit Center 9814 is at -9.017747 0.572952 -0.050467 ESP Fit Center 9815 is at -9.257701 0.230262 -0.050467 ESP Fit Center 9816 is at -9.434503 -0.148890 -0.050467 ESP Fit Center 9817 is at -9.542779 -0.552982 -0.050467 ESP Fit Center 9818 is at -9.579240 -0.969738 -0.050467 ESP Fit Center 9819 is at -6.861975 1.372410 -0.467222 ESP Fit Center 9820 is at -7.285280 1.391421 -0.467222 ESP Fit Center 9821 is at -7.705177 1.334542 -0.467222 ESP Fit Center 9822 is at -8.108170 1.203602 -0.467222 ESP Fit Center 9823 is at -8.481307 1.002808 -0.467222 ESP Fit Center 9824 is at -8.812594 0.738616 -0.467222 ESP Fit Center 9825 is at -9.091383 0.419515 -0.467222 ESP Fit Center 9826 is at -9.308715 0.055763 -0.467222 ESP Fit Center 9827 is at -9.457604 -0.340950 -0.467222 ESP Fit Center 9828 is at -7.500198 1.262569 -0.871315 ESP Fit Center 9829 is at -7.916864 1.161487 -0.871315 ESP Fit Center 9830 is at -8.306871 0.983377 -0.871315 ESP Fit Center 9831 is at -8.656123 0.734676 -0.871315 ESP Fit Center 9832 is at -8.951996 0.424373 -0.871315 ESP Fit Center 9833 is at -9.183797 0.063683 -0.871315 ESP Fit Center 9834 is at -6.985621 -2.896447 2.221214 ESP Fit Center 9835 is at -6.568865 -2.896447 2.221214 ESP Fit Center 9836 is at -7.488119 -2.945951 2.112938 ESP Fit Center 9837 is at -7.187667 -3.246402 2.112938 ESP Fit Center 9838 is at -6.777243 -3.356375 2.112938 ESP Fit Center 9839 is at -7.904874 -2.945951 1.936136 ESP Fit Center 9840 is at -7.696496 -3.306872 1.936136 ESP Fit Center 9841 is at -7.377243 -3.574757 1.936136 ESP Fit Center 9842 is at -6.985621 -3.717296 1.936136 ESP Fit Center 9843 is at -6.568865 -3.717296 1.936136 ESP Fit Center 9844 is at -8.305565 -2.745589 1.696182 ESP Fit Center 9845 is at -8.192216 -3.150136 1.696182 ESP Fit Center 9846 is at -7.973925 -3.509100 1.696182 ESP Fit Center 9847 is at -7.666882 -3.795858 1.696182 ESP Fit Center 9848 is at -7.293859 -3.989143 1.696182 ESP Fit Center 9849 is at -6.882520 -4.074620 1.696182 ESP Fit Center 9850 is at -6.463373 -4.045950 1.696182 ESP Fit Center 9851 is at -6.067505 -3.905258 1.696182 ESP Fit Center 9852 is at -8.504874 -3.164333 1.400366 ESP Fit Center 9853 is at -8.313293 -3.545802 1.400366 ESP Fit Center 9854 is at -8.038903 -3.872808 1.400366 ESP Fit Center 9855 is at -7.696496 -4.127720 1.400366 ESP Fit Center 9856 is at -7.304533 -4.296797 1.400366 ESP Fit Center 9857 is at -6.884143 -4.370923 1.400366 ESP Fit Center 9858 is at -6.457990 -4.346102 1.400366 ESP Fit Center 9859 is at -6.049048 -4.223673 1.400366 ESP Fit Center 9860 is at -8.760384 -3.157741 1.057675 ESP Fit Center 9861 is at -8.594538 -3.544208 1.057675 ESP Fit Center 9862 is at -8.354292 -3.889379 1.057675 ESP Fit Center 9863 is at -8.049481 -4.179123 1.057675 ESP Fit Center 9864 is at -7.692585 -4.401578 1.057675 ESP Fit Center 9865 is at -7.298215 -4.547637 1.057675 ESP Fit Center 9866 is at -6.882515 -4.611320 1.057675 ESP Fit Center 9867 is at -6.462506 -4.590019 1.057675 ESP Fit Center 9868 is at -6.055383 -4.484608 1.057675 ESP Fit Center 9869 is at -5.677812 -4.299400 1.057675 ESP Fit Center 9870 is at -8.941151 -3.170907 0.678524 ESP Fit Center 9871 is at -8.781800 -3.568947 0.678524 ESP Fit Center 9872 is at -8.549999 -3.929637 0.678524 ESP Fit Center 9873 is at -8.254126 -4.239940 0.678524 ESP Fit Center 9874 is at -7.904874 -4.488641 0.678524 ESP Fit Center 9875 is at -7.514867 -4.666751 0.678524 ESP Fit Center 9876 is at -7.098200 -4.767833 0.678524 ESP Fit Center 9877 is at -6.669933 -4.788234 0.678524 ESP Fit Center 9878 is at -6.245545 -4.727216 0.678524 ESP Fit Center 9879 is at -5.840373 -4.586985 0.678524 ESP Fit Center 9880 is at -5.469063 -4.372609 0.678524 ESP Fit Center 9881 is at -8.906718 -3.561027 0.274431 ESP Fit Center 9882 is at -8.689386 -3.924780 0.274431 ESP Fit Center 9883 is at -8.410596 -4.243880 0.274431 ESP Fit Center 9884 is at -8.079309 -4.508073 0.274431 ESP Fit Center 9885 is at -7.706173 -4.708866 0.274431 ESP Fit Center 9886 is at -7.303180 -4.839806 0.274431 ESP Fit Center 9887 is at -6.883283 -4.896685 0.274431 ESP Fit Center 9888 is at -6.459978 -4.877674 0.274431 ESP Fit Center 9889 is at -6.046869 -4.783385 0.274431 ESP Fit Center 9890 is at -5.657236 -4.616848 0.274431 ESP Fit Center 9891 is at -5.303601 -4.383415 0.274431 ESP Fit Center 9892 is at -8.855704 -3.735526 -0.142325 ESP Fit Center 9893 is at -8.615750 -4.078217 -0.142325 ESP Fit Center 9894 is at -8.319933 -4.374033 -0.142325 ESP Fit Center 9895 is at -7.977243 -4.613987 -0.142325 ESP Fit Center 9896 is at -7.598091 -4.790789 -0.142325 ESP Fit Center 9897 is at -7.193999 -4.899065 -0.142325 ESP Fit Center 9898 is at -6.777243 -4.935526 -0.142325 ESP Fit Center 9899 is at -6.360487 -4.899065 -0.142325 ESP Fit Center 9900 is at -5.956395 -4.790789 -0.142325 ESP Fit Center 9901 is at -5.577243 -4.613987 -0.142325 ESP Fit Center 9902 is at -5.234553 -4.374033 -0.142325 ESP Fit Center 9903 is at -8.689386 -3.924780 -0.559080 ESP Fit Center 9904 is at -8.410596 -4.243880 -0.559080 ESP Fit Center 9905 is at -8.079309 -4.508073 -0.559080 ESP Fit Center 9906 is at -7.706173 -4.708866 -0.559080 ESP Fit Center 9907 is at -7.303180 -4.839806 -0.559080 ESP Fit Center 9908 is at -6.883283 -4.896685 -0.559080 ESP Fit Center 9909 is at -6.459978 -4.877674 -0.559080 ESP Fit Center 9910 is at -6.046869 -4.783385 -0.559080 ESP Fit Center 9911 is at -5.657236 -4.616848 -0.559080 ESP Fit Center 9912 is at -5.303601 -4.383415 -0.559080 ESP Fit Center 9913 is at -8.254126 -4.239940 -0.963173 ESP Fit Center 9914 is at -7.904874 -4.488641 -0.963173 ESP Fit Center 9915 is at -7.514867 -4.666751 -0.963173 ESP Fit Center 9916 is at -7.098200 -4.767833 -0.963173 ESP Fit Center 9917 is at -6.669933 -4.788234 -0.963173 ESP Fit Center 9918 is at -6.245545 -4.727216 -0.963173 ESP Fit Center 9919 is at -5.840373 -4.586985 -0.963173 ESP Fit Center 9920 is at -5.469063 -4.372609 -0.963173 ESP Fit Center 9921 is at -7.692585 -4.401578 -1.342325 ESP Fit Center 9922 is at -7.298215 -4.547637 -1.342325 ESP Fit Center 9923 is at -6.882515 -4.611320 -1.342325 ESP Fit Center 9924 is at -6.462506 -4.590019 -1.342325 ESP Fit Center 9925 is at -6.055383 -4.484608 -1.342325 Entering OneElI... OneElI was handed 2147264021 working-precision words. Calculate electrostatic properties NBasis = 362 MinDer = 0 MaxDer = 0 NGrid = 9925 NMatD = 1 Requested accuracy = 0.1000D-05 PrtBox: NBox= 2 Levels= 1 BoxLen= 22.46 SMaxX= 25.89 Shift= 13.566798 4.898476 3.725975 Box 1 Number 0 centers from 1 to 98: Box 2 Number 4 centers from 99 to 120: ShPair: Thresh= 1.00D-06 NBox= 2 BxSize= 2.25D+01 RnKept= 1.24D+01 NSMCal= 7260 NSMKep= 2834 PrmmSu-InSpLW: IPartL= 0 NPrtUS= 12 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 11 NThAct= 12. PrsmSu: NPrtUS= 12 ThrOK=T IAlg=1 NPAlg=1 LenDen= 0 ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 11. Prism: IPart= 0 DynPar=F LinDyn=F Incr= 512. PRISM was handed 178694241 working-precision words and 2834 shell-pairs PRISM was handed 178694241 working-precision words and 2834 shell-pairs PRISM was handed 178694241 working-precision words and 2834 shell-pairs PRISM was handed 178694241 working-precision words and 2834 shell-pairs PRISM was handed 178694241 working-precision words and 2834 shell-pairs PRISM was handed 178694241 working-precision words and 2834 shell-pairs PRISM was handed 178694241 working-precision words and 2834 shell-pairs PRISM was handed 178694241 working-precision words and 2834 shell-pairs PRISM was handed 178694241 working-precision words and 2834 shell-pairs PRISM was handed 178694241 working-precision words and 2834 shell-pairs PRISM was handed 178694241 working-precision words and 2834 shell-pairs PRISM was handed 178694241 working-precision words and 2834 shell-pairs IPart= 1 NShTot= 2461400 NBatch= 2545 AvBLen= 967.2 PrsmSu-ThDecC: IPartSL= 1 0 NPrtUSL= 12 1 IThBeg= 0 IThEnd= 11 CPU= -1 GPU= -1 NThAct= 12. IPart= 7 NShTot= 2312525 NBatch= 2381 AvBLen= 971.2 PrsmSu-ThDecC: IPartSL= 7 0 NPrtUSL= 12 1 IThBeg= 0 IThEnd= 11 CPU= -1 GPU= -1 NThAct= 11. IPart= 4 NShTot= 2382000 NBatch= 2436 AvBLen= 977.8 PrsmSu-ThDecC: IPartSL= 4 0 NPrtUSL= 12 1 IThBeg= 0 IThEnd= 11 CPU= -1 GPU= -1 NThAct= 10. IPart= 10 NShTot= 2173575 NBatch= 2185 AvBLen= 994.8 PrsmSu-ThDecC: IPartSL= 10 0 NPrtUSL= 12 1 IThBeg= 0 IThEnd= 11 CPU= -1 GPU= -1 NThAct= 9. IPart= 11 NShTot= 2143800 NBatch= 2156 AvBLen= 994.3 PrsmSu-ThDecC: IPartSL= 11 0 NPrtUSL= 12 1 IThBeg= 0 IThEnd= 11 CPU= -1 GPU= -1 NThAct= 8. IPart= 5 NShTot= 2382000 NBatch= 2436 AvBLen= 977.8 PrsmSu-ThDecC: IPartSL= 5 0 NPrtUSL= 12 1 IThBeg= 0 IThEnd= 11 CPU= -1 GPU= -1 NThAct= 7. IPart= 6 NShTot= 2352225 NBatch= 2412 AvBLen= 975.2 PrsmSu-ThDecC: IPartSL= 6 0 NPrtUSL= 12 1 IThBeg= 0 IThEnd= 11 CPU= -1 GPU= -1 NThAct= 6. IPart= 0 NShTot= 2491175 NBatch= 2577 AvBLen= 966.7 PrsmSu-ThDecC: IPartSL= 0 0 NPrtUSL= 12 1 IThBeg= 0 IThEnd= 11 CPU= -1 GPU= -1 NThAct= 5. IPart= 9 NShTot= 2262900 NBatch= 2319 AvBLen= 975.8 PrsmSu-ThDecC: IPartSL= 9 0 NPrtUSL= 12 1 IThBeg= 0 IThEnd= 11 CPU= -1 GPU= -1 NThAct= 4. IPart= 8 NShTot= 2282750 NBatch= 2353 AvBLen= 970.1 PrsmSu-ThDecC: IPartSL= 8 0 NPrtUSL= 12 1 IThBeg= 0 IThEnd= 11 CPU= -1 GPU= -1 NThAct= 3. IPart= 3 NShTot= 2421700 NBatch= 2481 AvBLen= 976.1 PrsmSu-ThDecC: IPartSL= 3 0 NPrtUSL= 12 1 IThBeg= 0 IThEnd= 11 CPU= -1 GPU= -1 NThAct= 2. IPart= 2 NShTot= 2461400 NBatch= 2545 AvBLen= 967.2 PrsmSu-ThDecC: IPartSL= 2 0 NPrtUSL= 12 1 IThBeg= 0 IThEnd= 11 CPU= -1 GPU= -1 NThAct= 1. PrSmSu: NxtVal= 6145. 9887 points will be used for fitting atomic charges Fitting point charges to electrostatic potential Charges from ESP fit, RMS= 0.00172 RRMS= 0.08566: ESP charges: 1 1 C 0.628386 2 C -0.355875 3 O -0.716671 4 N -0.885658 5 C 0.065901 6 C -0.110083 7 N -0.488115 8 C 1.024808 9 H -0.003019 10 H 0.099306 11 H 0.092970 12 H 0.117477 13 H 0.434659 14 C 0.769939 15 O -0.666235 16 N -0.532947 17 H 0.241539 18 O -0.391919 19 H 0.369655 20 C -0.104668 21 C 0.472800 22 C -0.434940 23 C 0.365257 24 C -0.031297 25 H 0.215496 26 C -0.462158 27 O -0.350949 28 H 0.151088 29 H 0.240196 30 C 0.004854 31 C 0.357184 32 H 0.050731 33 H 0.083920 34 N -1.030342 35 H 0.021411 36 H 0.007429 37 H 0.371291 38 H 0.378578 Sum of ESP charges = -0.00000 ESP charges with hydrogens summed into heavy atoms: 1 1 C 0.625367 2 C -0.046123 3 O -0.282012 4 N -0.885658 5 C 0.065901 6 C 0.131455 7 N -0.488115 8 C 1.024808 14 C 0.769939 15 O -0.666235 16 N -0.163292 18 O -0.391919 20 C -0.104668 21 C 0.472800 22 C -0.219444 23 C 0.365257 24 C 0.119791 26 C -0.221962 27 O -0.350949 30 C 0.139504 31 C 0.386025 34 N -0.280473 Charge= -0.00000 Dipole= -4.2178 4.0030 1.8539 Tot= 6.1033 ----------------------------------------------------------------- Electrostatic Properties (Atomic Units) ----------------------------------------------------------------- Center Electric -------- Electric Field -------- Potential X Y Z ----------------------------------------------------------------- 1 Atom -14.623192 2 Atom -14.737322 3 Atom -22.289449 4 Atom -18.369315 5 Atom -14.651717 6 Atom -14.657547 7 Atom -18.286413 8 Atom -14.591082 9 Atom -1.112358 10 Atom -1.116392 11 Atom -1.116106 12 Atom -1.114174 13 Atom -0.973231 14 Atom -14.607579 15 Atom -22.374673 16 Atom -18.286453 17 Atom -1.056874 18 Atom -22.246886 19 Atom -0.994304 20 Atom -14.666120 21 Atom -14.638805 22 Atom -14.720867 23 Atom -14.636556 24 Atom -14.709453 25 Atom -1.089174 26 Atom -14.716360 27 Atom -22.261291 28 Atom -1.090272 29 Atom -1.081858 30 Atom -14.655304 31 Atom -14.691132 32 Atom -1.093208 33 Atom -1.097585 34 Atom -18.343673 35 Atom -1.113073 36 Atom -1.111220 37 Atom -1.047992 38 Atom -1.048551 39 Fit 0.024037 40 Fit -0.001011 41 Fit 0.007735 42 Fit 0.004161 43 Fit -0.016584 44 Fit -0.017621 45 Fit -0.006530 46 Fit -0.002431 47 Fit -0.008503 48 Fit -0.003713 49 Fit -0.003945 50 Fit 0.005887 51 Fit 0.003490 52 Fit -0.002181 53 Fit 0.002936 54 Fit 0.001522 55 Fit 0.002155 56 Fit 0.000202 57 Fit 0.001355 58 Fit 0.001451 59 Fit 0.001579 60 Fit 0.000342 61 Fit 0.000591 62 Fit 0.000836 63 Fit 0.001267 64 Fit 0.001659 65 Fit 0.000635 66 Fit 0.000958 67 Fit 0.001662 68 Fit 0.002206 69 Fit 0.001467 70 Fit 0.001323 71 Fit 0.001221 72 Fit -0.004352 73 Fit -0.007123 74 Fit -0.008099 75 Fit -0.007794 76 Fit -0.006689 77 Fit -0.005084 78 Fit -0.003005 79 Fit -0.000219 80 Fit 0.003620 81 Fit 0.008664 82 Fit 0.014604 83 Fit 0.007719 84 Fit 0.000578 85 Fit -0.015792 86 Fit -0.018636 87 Fit -0.019797 88 Fit -0.019713 89 Fit -0.018816 90 Fit -0.017414 91 Fit -0.015603 92 Fit -0.013223 93 Fit -0.009866 94 Fit -0.004993 95 Fit 0.001753 96 Fit 0.005051 97 Fit -0.003960 98 Fit -0.010939 99 Fit -0.023112 100 Fit -0.026443 101 Fit -0.027996 102 Fit -0.028201 103 Fit -0.027482 104 Fit -0.026143 105 Fit -0.024276 106 Fit -0.021680 107 Fit -0.017811 108 Fit -0.011722 109 Fit 0.000035 110 Fit -0.009979 111 Fit -0.017675 112 Fit -0.026375 113 Fit -0.030513 114 Fit -0.032683 115 Fit -0.033322 116 Fit -0.032853 117 Fit -0.031568 118 Fit -0.029513 119 Fit -0.026388 120 Fit -0.021399 121 Fit -0.012919 122 Fit -0.011053 123 Fit -0.019941 124 Fit -0.025624 125 Fit -0.030963 126 Fit -0.033946 127 Fit -0.035086 128 Fit -0.034841 129 Fit -0.033476 130 Fit -0.030944 131 Fit -0.026735 132 Fit -0.019574 133 Fit -0.017538 134 Fit -0.028346 135 Fit -0.032294 136 Fit -0.033698 137 Fit -0.033191 138 Fit -0.030960 139 Fit -0.026623 140 Fit -0.018920 141 Fit -0.027872 142 Fit -0.029174 143 Fit -0.027814 144 Fit -0.023816 145 Fit -0.016330 146 Fit -0.003307 147 Fit -0.020342 148 Fit -0.015122 149 Fit -0.024304 150 Fit -0.020676 151 Fit -0.014554 152 Fit -0.016687 153 Fit -0.025031 154 Fit -0.032870 155 Fit -0.031120 156 Fit -0.006120 157 Fit -0.004078 158 Fit -0.004415 159 Fit -0.013823 160 Fit -0.022888 161 Fit -0.032432 162 Fit -0.040037 163 Fit -0.042498 164 Fit -0.038245 165 Fit -0.027284 166 Fit 0.006273 167 Fit -0.022600 168 Fit -0.033250 169 Fit -0.043140 170 Fit -0.049424 171 Fit -0.051146 172 Fit -0.048065 173 Fit -0.018003 174 Fit -0.030973 175 Fit -0.043427 176 Fit -0.052517 177 Fit -0.057806 178 Fit -0.060019 179 Fit -0.059773 180 Fit -0.017656 181 Fit -0.035538 182 Fit -0.049220 183 Fit -0.058444 184 Fit -0.064239 185 Fit -0.068255 186 Fit -0.072345 187 Fit -0.034629 188 Fit -0.050440 189 Fit -0.060839 190 Fit -0.067743 191 Fit -0.073348 192 Fit -0.080644 193 Fit -0.026072 194 Fit -0.046021 195 Fit -0.058805 196 Fit -0.067248 197 Fit -0.073704 198 Fit -0.081246 199 Fit -0.033827 200 Fit -0.050921 201 Fit -0.061988 202 Fit -0.069566 203 Fit -0.076095 204 Fit -0.085107 205 Fit -0.026916 206 Fit -0.045696 207 Fit -0.057972 208 Fit -0.066149 209 Fit -0.072428 210 Fit -0.079806 211 Fit -0.034828 212 Fit -0.049225 213 Fit -0.058927 214 Fit -0.065418 215 Fit -0.070697 216 Fit -0.077622 217 Fit -0.019893 218 Fit -0.034950 219 Fit -0.047123 220 Fit -0.055513 221 Fit -0.060760 222 Fit -0.064290 223 Fit -0.067753 224 Fit -0.018121 225 Fit -0.029558 226 Fit -0.040625 227 Fit -0.048777 228 Fit -0.053387 229 Fit -0.054949 230 Fit -0.053813 231 Fit -0.018752 232 Fit -0.029572 233 Fit -0.038804 234 Fit -0.044367 235 Fit -0.045327 236 Fit -0.041189 237 Fit 0.004975 238 Fit -0.016118 239 Fit -0.026860 240 Fit -0.034317 241 Fit -0.036115 242 Fit -0.030804 243 Fit -0.012177 244 Fit -0.005887 245 Fit -0.007927 246 Fit -0.017557 247 Fit -0.026025 248 Fit -0.023532 249 Fit -0.016425 250 Fit 0.005530 251 Fit 0.003613 252 Fit 0.002488 253 Fit 0.005131 254 Fit 0.009553 255 Fit 0.010125 256 Fit 0.006927 257 Fit 0.001142 258 Fit 0.001244 259 Fit 0.004293 260 Fit 0.010194 261 Fit 0.015085 262 Fit 0.010129 263 Fit 0.007408 264 Fit 0.001320 265 Fit -0.001459 266 Fit 0.020024 267 Fit -0.000897 268 Fit 0.014908 269 Fit 0.007245 270 Fit -0.002446 271 Fit -0.006099 272 Fit 0.006451 273 Fit 0.008651 274 Fit 0.007433 275 Fit 0.004603 276 Fit 0.002132 277 Fit -0.001905 278 Fit -0.002705 279 Fit -0.002142 280 Fit 0.001970 281 Fit 0.002557 282 Fit -0.000098 283 Fit -0.000894 284 Fit 0.009912 285 Fit 0.015712 286 Fit 0.012854 287 Fit 0.007169 288 Fit 0.005419 289 Fit 0.008134 290 Fit 0.011355 291 Fit 0.023777 292 Fit 0.020777 293 Fit 0.015174 294 Fit 0.009760 295 Fit 0.004733 296 Fit 0.009595 297 Fit 0.019450 298 Fit 0.015438 299 Fit 0.011349 300 Fit 0.006400 301 Fit 0.013889 302 Fit 0.009180 303 Fit 0.003816 304 Fit 0.004275 305 Fit 0.003349 306 Fit 0.013278 307 Fit 0.006822 308 Fit 0.000834 309 Fit 0.007546 310 Fit 0.013856 311 Fit 0.008906 312 Fit 0.003260 313 Fit -0.000768 314 Fit 0.002927 315 Fit 0.004975 316 Fit 0.006829 317 Fit 0.010356 318 Fit 0.009289 319 Fit 0.004135 320 Fit 0.001055 321 Fit 0.002998 322 Fit 0.006608 323 Fit 0.005461 324 Fit 0.012015 325 Fit 0.021631 326 Fit 0.021286 327 Fit 0.012165 328 Fit 0.008087 329 Fit 0.007437 330 Fit 0.011145 331 Fit 0.020435 332 Fit 0.012307 333 Fit 0.008944 334 Fit 0.008451 335 Fit 0.008512 336 Fit 0.020891 337 Fit 0.011833 338 Fit 0.013841 339 Fit 0.011248 340 Fit 0.006115 341 Fit 0.005720 342 Fit 0.004344 343 Fit 0.006739 344 Fit 0.004168 345 Fit 0.003258 346 Fit -0.007505 347 Fit -0.007090 348 Fit 0.001097 349 Fit -0.000665 350 Fit -0.010556 351 Fit -0.018559 352 Fit -0.018052 353 Fit -0.007916 354 Fit 0.003272 355 Fit 0.006559 356 Fit 0.006763 357 Fit 0.004240 358 Fit -0.031410 359 Fit -0.034818 360 Fit -0.023321 361 Fit -0.008597 362 Fit -0.048326 363 Fit -0.051321 364 Fit 0.014054 365 Fit -0.034558 366 Fit -0.039494 367 Fit 0.007875 368 Fit 0.002688 369 Fit -0.017176 370 Fit -0.023074 371 Fit -0.027061 372 Fit -0.026029 373 Fit -0.016149 374 Fit -0.003042 375 Fit 0.002668 376 Fit 0.002921 377 Fit -0.004127 378 Fit -0.011843 379 Fit -0.012073 380 Fit -0.003013 381 Fit 0.022755 382 Fit 0.022354 383 Fit 0.019921 384 Fit 0.008102 385 Fit 0.011439 386 Fit 0.019371 387 Fit 0.031276 388 Fit 0.015024 389 Fit -0.000870 390 Fit -0.008606 391 Fit -0.004968 392 Fit 0.003264 393 Fit 0.011360 394 Fit 0.015343 395 Fit 0.021136 396 Fit -0.027521 397 Fit -0.015859 398 Fit -0.004630 399 Fit 0.003986 400 Fit 0.010287 401 Fit 0.011720 402 Fit 0.013119 403 Fit -0.029173 404 Fit -0.013808 405 Fit -0.003107 406 Fit 0.004103 407 Fit 0.008822 408 Fit 0.009411 409 Fit 0.008868 410 Fit -0.026052 411 Fit -0.011718 412 Fit -0.002304 413 Fit 0.003829 414 Fit 0.007608 415 Fit 0.008781 416 Fit 0.008512 417 Fit -0.026676 418 Fit -0.012216 419 Fit -0.002899 420 Fit 0.003134 421 Fit 0.006887 422 Fit 0.009859 423 Fit -0.031477 424 Fit -0.015081 425 Fit -0.004670 426 Fit 0.002124 427 Fit 0.006675 428 Fit -0.021189 429 Fit -0.008097 430 Fit 0.000445 431 Fit 0.006684 432 Fit -0.027113 433 Fit -0.011940 434 Fit -0.001014 435 Fit -0.010813 436 Fit 0.005086 437 Fit 0.001271 438 Fit -0.003725 439 Fit -0.011931 440 Fit 0.008157 441 Fit 0.005898 442 Fit 0.004129 443 Fit 0.003354 444 Fit 0.000621 445 Fit -0.003810 446 Fit -0.010185 447 Fit -0.018435 448 Fit 0.004417 449 Fit 0.004556 450 Fit 0.004922 451 Fit 0.004678 452 Fit 0.004862 453 Fit 0.003295 454 Fit 0.000624 455 Fit -0.003135 456 Fit -0.007792 457 Fit -0.012689 458 Fit 0.000679 459 Fit 0.002168 460 Fit 0.003801 461 Fit 0.004976 462 Fit 0.005387 463 Fit 0.005697 464 Fit 0.004730 465 Fit 0.002884 466 Fit 0.000254 467 Fit -0.002919 468 Fit -0.006084 469 Fit -0.000954 470 Fit 0.001318 471 Fit 0.003437 472 Fit 0.004986 473 Fit 0.005770 474 Fit 0.005847 475 Fit 0.005214 476 Fit 0.003780 477 Fit 0.001697 478 Fit -0.000717 479 Fit -0.002817 480 Fit -0.001847 481 Fit 0.000412 482 Fit 0.002741 483 Fit 0.004556 484 Fit 0.005623 485 Fit 0.005362 486 Fit 0.004913 487 Fit 0.003651 488 Fit 0.001843 489 Fit 0.000029 490 Fit -0.000740 491 Fit 0.001485 492 Fit 0.003540 493 Fit 0.004895 494 Fit 0.004367 495 Fit 0.004032 496 Fit 0.002881 497 Fit 0.001450 498 Fit 0.000206 499 Fit 0.002131 500 Fit 0.003697 501 Fit 0.003098 502 Fit 0.002828 503 Fit 0.001914 504 Fit 0.000812 505 Fit 0.002262 506 Fit 0.001982 507 Fit 0.001876 508 Fit 0.001236 509 Fit -0.031256 510 Fit -0.018426 511 Fit -0.008875 512 Fit -0.034510 513 Fit -0.026894 514 Fit -0.018805 515 Fit -0.012173 516 Fit -0.007231 517 Fit 0.003470 518 Fit 0.001643 519 Fit -0.004253 520 Fit -0.013381 521 Fit -0.020842 522 Fit -0.023270 523 Fit -0.021187 524 Fit -0.016925 525 Fit -0.012431 526 Fit -0.008681 527 Fit -0.005873 528 Fit -0.003471 529 Fit 0.002186 530 Fit 0.000800 531 Fit -0.001978 532 Fit -0.006341 533 Fit -0.010648 534 Fit -0.012970 535 Fit -0.012763 536 Fit -0.010829 537 Fit -0.008317 538 Fit -0.006043 539 Fit -0.004330 540 Fit -0.002988 541 Fit 0.001712 542 Fit 0.000927 543 Fit -0.000390 544 Fit -0.002581 545 Fit -0.004917 546 Fit -0.006296 547 Fit -0.006258 548 Fit -0.005202 549 Fit -0.003851 550 Fit -0.002731 551 Fit -0.001958 552 Fit -0.001154 553 Fit 0.000204 554 Fit 0.001328 555 Fit 0.000966 556 Fit 0.000262 557 Fit -0.000907 558 Fit -0.001929 559 Fit -0.002216 560 Fit -0.001808 561 Fit -0.001184 562 Fit -0.000727 563 Fit -0.000410 564 Fit 0.000650 565 Fit 0.001440 566 Fit 0.001252 567 Fit 0.001132 568 Fit 0.000682 569 Fit 0.000230 570 Fit 0.000183 571 Fit 0.000362 572 Fit 0.000470 573 Fit 0.001136 574 Fit 0.001281 575 Fit 0.001352 576 Fit 0.001415 577 Fit 0.001255 578 Fit 0.001160 579 Fit 0.001418 580 Fit -0.015191 581 Fit -0.010992 582 Fit -0.003115 583 Fit 0.008569 584 Fit -0.007784 585 Fit -0.005301 586 Fit -0.000954 587 Fit 0.004938 588 Fit 0.012193 589 Fit 0.020322 590 Fit -0.002880 591 Fit -0.000703 592 Fit 0.002541 593 Fit 0.006491 594 Fit 0.010838 595 Fit 0.015094 596 Fit 0.018397 597 Fit 0.019760 598 Fit -0.000481 599 Fit 0.000640 600 Fit 0.002882 601 Fit 0.005682 602 Fit 0.008685 603 Fit 0.011523 604 Fit 0.013717 605 Fit 0.014714 606 Fit 0.014196 607 Fit 0.012397 608 Fit 0.009844 609 Fit 0.007001 610 Fit 0.001204 611 Fit 0.001759 612 Fit 0.003547 613 Fit 0.005887 614 Fit 0.008320 615 Fit 0.010429 616 Fit 0.011778 617 Fit 0.011981 618 Fit 0.010914 619 Fit 0.008832 620 Fit 0.006205 621 Fit 0.003700 622 Fit 0.002358 623 Fit 0.003812 624 Fit 0.005871 625 Fit 0.007946 626 Fit 0.009497 627 Fit 0.010057 628 Fit 0.009367 629 Fit 0.007540 630 Fit 0.005048 631 Fit 0.002761 632 Fit 0.002557 633 Fit 0.003718 634 Fit 0.005581 635 Fit 0.007329 636 Fit 0.008118 637 Fit 0.007451 638 Fit 0.005500 639 Fit 0.003201 640 Fit 0.002038 641 Fit 0.003286 642 Fit 0.005040 643 Fit 0.006074 644 Fit 0.004775 645 Fit 0.002848 646 Fit 0.002501 647 Fit 0.004044 648 Fit 0.041627 649 Fit 0.039895 650 Fit 0.039493 651 Fit 0.040516 652 Fit 0.041761 653 Fit 0.042128 654 Fit 0.041327 655 Fit 0.036398 656 Fit 0.035480 657 Fit 0.035560 658 Fit 0.036461 659 Fit 0.037851 660 Fit 0.039304 661 Fit 0.040395 662 Fit 0.040977 663 Fit 0.041138 664 Fit 0.040819 665 Fit 0.039775 666 Fit 0.038074 667 Fit 0.030864 668 Fit 0.029564 669 Fit 0.029226 670 Fit 0.029702 671 Fit 0.030775 672 Fit 0.032285 673 Fit 0.034055 674 Fit 0.035783 675 Fit 0.037122 676 Fit 0.037923 677 Fit 0.038406 678 Fit 0.038785 679 Fit 0.038947 680 Fit 0.038640 681 Fit 0.037490 682 Fit 0.035438 683 Fit 0.032992 684 Fit 0.022837 685 Fit 0.021063 686 Fit 0.020427 687 Fit 0.020719 688 Fit 0.021648 689 Fit 0.023036 690 Fit 0.024848 691 Fit 0.027051 692 Fit 0.029425 693 Fit 0.031559 694 Fit 0.033008 695 Fit 0.033606 696 Fit 0.033956 697 Fit 0.034827 698 Fit 0.035839 699 Fit 0.036430 700 Fit 0.036386 701 Fit 0.035166 702 Fit 0.032590 703 Fit 0.029168 704 Fit 0.025682 705 Fit 0.011555 706 Fit 0.009098 707 Fit 0.008169 708 Fit 0.008442 709 Fit 0.009462 710 Fit 0.010907 711 Fit 0.012735 712 Fit 0.015118 713 Fit 0.018170 714 Fit 0.021674 715 Fit 0.025075 716 Fit 0.027639 717 Fit 0.028432 718 Fit 0.033655 719 Fit 0.031123 720 Fit 0.026090 721 Fit 0.020614 722 Fit 0.015531 723 Fit 0.002157 724 Fit 0.001814 725 Fit 0.007496 726 Fit 0.007461 727 Fit 0.001717 728 Fit -0.004425 729 Fit -0.006125 730 Fit 0.003070 731 Fit 0.008232 732 Fit 0.010310 733 Fit 0.012438 734 Fit 0.011633 735 Fit -0.010528 736 Fit 0.011334 737 Fit 0.017836 738 Fit 0.011992 739 Fit -0.015757 740 Fit 0.006529 741 Fit 0.014379 742 Fit 0.009976 743 Fit -0.002030 744 Fit -0.005382 745 Fit -0.008946 746 Fit 0.000574 747 Fit 0.005329 748 Fit 0.008246 749 Fit 0.009663 750 Fit 0.005410 751 Fit 0.000805 752 Fit 0.000584 753 Fit 0.005723 754 Fit -0.043044 755 Fit -0.043335 756 Fit -0.032778 757 Fit -0.031095 758 Fit -0.042575 759 Fit -0.052161 760 Fit -0.051732 761 Fit -0.043089 762 Fit -0.031732 763 Fit -0.021136 764 Fit -0.054699 765 Fit -0.060238 766 Fit -0.060918 767 Fit -0.058036 768 Fit -0.052135 769 Fit -0.042096 770 Fit -0.029459 771 Fit -0.016428 772 Fit -0.062405 773 Fit -0.066616 774 Fit -0.067625 775 Fit -0.066277 776 Fit -0.063185 777 Fit -0.058525 778 Fit -0.051793 779 Fit -0.040112 780 Fit -0.070545 781 Fit -0.072625 782 Fit -0.073094 783 Fit -0.072085 784 Fit -0.069881 785 Fit -0.066803 786 Fit -0.062934 787 Fit -0.057899 788 Fit -0.050758 789 Fit -0.078223 790 Fit -0.077928 791 Fit -0.077308 792 Fit -0.075802 793 Fit -0.073429 794 Fit -0.070443 795 Fit -0.067018 796 Fit -0.063014 797 Fit -0.057790 798 Fit -0.050004 799 Fit -0.083182 800 Fit -0.081374 801 Fit -0.080072 802 Fit -0.078301 803 Fit -0.075896 804 Fit -0.073029 805 Fit -0.069895 806 Fit -0.066516 807 Fit -0.062585 808 Fit -0.057310 809 Fit -0.049098 810 Fit -0.084233 811 Fit -0.082273 812 Fit -0.080649 813 Fit -0.078558 814 Fit -0.075936 815 Fit -0.072976 816 Fit -0.069856 817 Fit -0.066556 818 Fit -0.062724 819 Fit -0.057525 820 Fit -0.049289 821 Fit -0.083400 822 Fit -0.081678 823 Fit -0.080198 824 Fit -0.078212 825 Fit -0.075679 826 Fit -0.072804 827 Fit -0.069770 828 Fit -0.066566 829 Fit -0.062863 830 Fit -0.057888 831 Fit -0.050181 832 Fit -0.039921 833 Fit -0.080447 834 Fit -0.079462 835 Fit -0.078639 836 Fit -0.077201 837 Fit -0.075069 838 Fit -0.072452 839 Fit -0.069567 840 Fit -0.066457 841 Fit -0.062865 842 Fit -0.058143 843 Fit -0.051141 844 Fit -0.041626 845 Fit -0.073914 846 Fit -0.074918 847 Fit -0.075071 848 Fit -0.074108 849 Fit -0.072181 850 Fit -0.069603 851 Fit -0.066583 852 Fit -0.063029 853 Fit -0.058427 854 Fit -0.051795 855 Fit -0.041325 856 Fit -0.065143 857 Fit -0.068772 858 Fit -0.070223 859 Fit -0.069918 860 Fit -0.068289 861 Fit -0.065721 862 Fit -0.062332 863 Fit -0.057795 864 Fit -0.051268 865 Fit -0.039911 866 Fit -0.056772 867 Fit -0.062554 868 Fit -0.064617 869 Fit -0.064041 870 Fit -0.061541 871 Fit -0.057285 872 Fit -0.050621 873 Fit -0.039005 874 Fit -0.049169 875 Fit -0.056185 876 Fit -0.057866 877 Fit -0.055556 878 Fit -0.049586 879 Fit -0.038725 880 Fit -0.026627 881 Fit -0.036664 882 Fit -0.047730 883 Fit -0.048071 884 Fit -0.038045 885 Fit -0.004974 886 Fit 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