Entering Gaussian System, Link 0=g16 Input=charges.com Output=charges.log Initial command: /home/rgalindo/g16/l1.exe "/home/rgalindo/tmp/Gau-2574146.inp" -scrdir="/home/rgalindo/tmp/" Entering Link 1 = /home/rgalindo/g16/l1.exe PID= 2574148. Copyright (c) 1988-2021, 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 C.02, 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, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.02 7-Dec-2021 30-Aug-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 = 1 Multiplicity = 1 C 0.881 -1.024 -0.18 H 0.139 -0.659 0.53 H 1. -2.102 -0.074 H 0.552 -0.812 -1.209 O 2.206 -0.358 0.078 P 3.418 -0.905 -1.012 N 4.305 0.119 -1.849 O 2.404 -1.871 -1.918 O 4.245 -2.063 -0.151 C 3.43 -3.326 0.066 H 3.135 -3.719 -0.92 H 4.023 -4.066 0.605 H 2.533 -3.079 0.633 S 5.922 1.663 -1.712 C 5.878 2.306 0.091 O 5.893 2.91 -2.675 O 7.412 1.257 -1.942 C 5.455 1.591 1.185 C 5.467 2.262 2.647 C 5.897 3.53 2.71 C 6.352 4.239 1.483 C 6.337 3.66 0.281 H 5.116 0.588 1.05 H 6.705 5.24 1.561 H 6.672 4.207 -0.575 C 5.976 4.265 4.022 C 5.068 3.669 5.124 N 5.4 2.257 5.279 C 4.969 1.545 4.063 H 7.02 4.189 4.363 H 5.77 5.336 3.859 H 5.258 4.211 6.062 H 4.905 1.854 6.095 H 5.187 0.471 4.115 H 4.007 3.763 4.851 H 6.416 2.166 5.41 Add virtual bond connecting atoms S14 and N7 Dist= 4.23D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0899 estimate D2E/DX2 ! ! R2 R(1,3) 1.0897 estimate D2E/DX2 ! ! R3 R(1,4) 1.1009 estimate D2E/DX2 ! ! R4 R(1,5) 1.5052 estimate D2E/DX2 ! ! R5 R(5,6) 1.7194 estimate D2E/DX2 ! ! R6 R(6,7) 1.5925 estimate D2E/DX2 ! ! R7 R(6,8) 1.668 estimate D2E/DX2 ! ! R8 R(6,9) 1.6632 estimate D2E/DX2 ! ! R9 R(7,14) 2.24 estimate D2E/DX2 ! ! R10 R(9,10) 1.5187 estimate D2E/DX2 ! ! R11 R(10,11) 1.1017 estimate D2E/DX2 ! ! R12 R(10,12) 1.0908 estimate D2E/DX2 ! ! R13 R(10,13) 1.0895 estimate D2E/DX2 ! ! R14 R(14,15) 1.9147 estimate D2E/DX2 ! ! R15 R(14,16) 1.5758 estimate D2E/DX2 ! ! R16 R(14,17) 1.5614 estimate D2E/DX2 ! ! R17 R(15,18) 1.3737 estimate D2E/DX2 ! ! R18 R(15,22) 1.4423 estimate D2E/DX2 ! ! R19 R(18,19) 1.6087 estimate D2E/DX2 ! ! R20 R(18,23) 1.0673 estimate D2E/DX2 ! ! R21 R(19,20) 1.3404 estimate D2E/DX2 ! ! R22 R(19,29) 1.6635 estimate D2E/DX2 ! ! R23 R(20,21) 1.4884 estimate D2E/DX2 ! ! R24 R(20,26) 1.5059 estimate D2E/DX2 ! ! R25 R(21,22) 1.3343 estimate D2E/DX2 ! ! R26 R(21,24) 1.0643 estimate D2E/DX2 ! ! R27 R(22,25) 1.0697 estimate D2E/DX2 ! ! R28 R(26,27) 1.5473 estimate D2E/DX2 ! ! R29 R(26,30) 1.1009 estimate D2E/DX2 ! ! R30 R(26,31) 1.1027 estimate D2E/DX2 ! ! R31 R(27,28) 1.4588 estimate D2E/DX2 ! ! R32 R(27,32) 1.0999 estimate D2E/DX2 ! ! R33 R(27,35) 1.0996 estimate D2E/DX2 ! ! R34 R(28,29) 1.4736 estimate D2E/DX2 ! ! R35 R(28,33) 1.036 estimate D2E/DX2 ! ! R36 R(28,36) 1.0284 estimate D2E/DX2 ! ! R37 R(29,34) 1.0971 estimate D2E/DX2 ! ! A1 A(2,1,3) 110.0152 estimate D2E/DX2 ! ! A2 A(2,1,4) 109.9341 estimate D2E/DX2 ! ! A3 A(2,1,5) 109.843 estimate D2E/DX2 ! ! A4 A(3,1,4) 108.3034 estimate D2E/DX2 ! ! A5 A(3,1,5) 108.9594 estimate D2E/DX2 ! ! A6 A(4,1,5) 109.7587 estimate D2E/DX2 ! ! A7 A(1,5,6) 111.7822 estimate D2E/DX2 ! ! A8 A(5,6,7) 121.4173 estimate D2E/DX2 ! ! A9 A(5,6,8) 95.7429 estimate D2E/DX2 ! ! A10 A(5,6,9) 104.1125 estimate D2E/DX2 ! ! A11 A(7,6,8) 115.1839 estimate D2E/DX2 ! ! A12 A(7,6,9) 116.2855 estimate D2E/DX2 ! ! A13 A(8,6,9) 100.3837 estimate D2E/DX2 ! ! A14 A(6,7,14) 144.4087 estimate D2E/DX2 ! ! A15 A(6,9,10) 112.7153 estimate D2E/DX2 ! ! A16 A(9,10,11) 108.209 estimate D2E/DX2 ! ! A17 A(9,10,12) 110.063 estimate D2E/DX2 ! ! A18 A(9,10,13) 109.1251 estimate D2E/DX2 ! ! A19 A(11,10,12) 110.2324 estimate D2E/DX2 ! ! A20 A(11,10,13) 109.037 estimate D2E/DX2 ! ! A21 A(12,10,13) 110.1344 estimate D2E/DX2 ! ! A22 A(7,14,15) 105.8121 estimate D2E/DX2 ! ! A23 A(7,14,16) 119.6568 estimate D2E/DX2 ! ! A24 A(7,14,17) 120.043 estimate D2E/DX2 ! ! A25 A(15,14,16) 108.016 estimate D2E/DX2 ! ! A26 A(15,14,17) 104.3571 estimate D2E/DX2 ! ! A27 A(16,14,17) 97.661 estimate D2E/DX2 ! ! A28 A(14,15,18) 125.6063 estimate D2E/DX2 ! ! A29 A(14,15,22) 115.5949 estimate D2E/DX2 ! ! A30 A(18,15,22) 118.7987 estimate D2E/DX2 ! ! A31 A(15,18,19) 120.2905 estimate D2E/DX2 ! ! A32 A(15,18,23) 119.0917 estimate D2E/DX2 ! ! A33 A(19,18,23) 120.6174 estimate D2E/DX2 ! ! A34 A(18,19,20) 116.0841 estimate D2E/DX2 ! ! A35 A(18,19,29) 126.2705 estimate D2E/DX2 ! ! A36 A(20,19,29) 117.6308 estimate D2E/DX2 ! ! A37 A(19,20,21) 120.6606 estimate D2E/DX2 ! ! A38 A(19,20,26) 121.2976 estimate D2E/DX2 ! ! A39 A(21,20,26) 118.0146 estimate D2E/DX2 ! ! A40 A(20,21,22) 122.1758 estimate D2E/DX2 ! ! A41 A(20,21,24) 119.2758 estimate D2E/DX2 ! ! A42 A(22,21,24) 118.5481 estimate D2E/DX2 ! ! A43 A(15,22,21) 121.9817 estimate D2E/DX2 ! ! A44 A(15,22,25) 118.3159 estimate D2E/DX2 ! ! A45 A(21,22,25) 119.7023 estimate D2E/DX2 ! ! A46 A(20,26,27) 113.6854 estimate D2E/DX2 ! ! A47 A(20,26,30) 106.6134 estimate D2E/DX2 ! ! A48 A(20,26,31) 109.5995 estimate D2E/DX2 ! ! A49 A(27,26,30) 108.0174 estimate D2E/DX2 ! ! A50 A(27,26,31) 111.7004 estimate D2E/DX2 ! ! A51 A(30,26,31) 106.8569 estimate D2E/DX2 ! ! A52 A(26,27,28) 108.3585 estimate D2E/DX2 ! ! A53 A(26,27,32) 108.4337 estimate D2E/DX2 ! ! A54 A(26,27,35) 110.8847 estimate D2E/DX2 ! ! A55 A(28,27,32) 110.3074 estimate D2E/DX2 ! ! A56 A(28,27,35) 109.1917 estimate D2E/DX2 ! ! A57 A(32,27,35) 109.6514 estimate D2E/DX2 ! ! A58 A(27,28,29) 108.267 estimate D2E/DX2 ! ! A59 A(27,28,33) 110.5776 estimate D2E/DX2 ! ! A60 A(27,28,36) 108.906 estimate D2E/DX2 ! ! A61 A(29,28,33) 108.8002 estimate D2E/DX2 ! ! A62 A(29,28,36) 110.5675 estimate D2E/DX2 ! ! A63 A(33,28,36) 109.7107 estimate D2E/DX2 ! ! A64 A(19,29,28) 113.9927 estimate D2E/DX2 ! ! A65 A(19,29,34) 113.7531 estimate D2E/DX2 ! ! A66 A(28,29,34) 112.0717 estimate D2E/DX2 ! ! D1 D(2,1,5,6) 179.7098 estimate D2E/DX2 ! ! D2 D(3,1,5,6) 59.1313 estimate D2E/DX2 ! ! D3 D(4,1,5,6) -59.3086 estimate D2E/DX2 ! ! D4 D(1,5,6,7) 128.3135 estimate D2E/DX2 ! ! D5 D(1,5,6,8) 4.0796 estimate D2E/DX2 ! ! D6 D(1,5,6,9) -98.1641 estimate D2E/DX2 ! ! D7 D(5,6,7,14) 69.6045 estimate D2E/DX2 ! ! D8 D(8,6,7,14) -175.7634 estimate D2E/DX2 ! ! D9 D(9,6,7,14) -58.7377 estimate D2E/DX2 ! ! D10 D(5,6,9,10) 70.5121 estimate D2E/DX2 ! ! D11 D(7,6,9,10) -153.1309 estimate D2E/DX2 ! ! D12 D(8,6,9,10) -28.1708 estimate D2E/DX2 ! ! D13 D(6,7,14,15) -23.5415 estimate D2E/DX2 ! ! D14 D(6,7,14,16) -145.6248 estimate D2E/DX2 ! ! D15 D(6,7,14,17) 93.9426 estimate D2E/DX2 ! ! D16 D(6,9,10,11) 57.6579 estimate D2E/DX2 ! ! D17 D(6,9,10,12) 178.1701 estimate D2E/DX2 ! ! D18 D(6,9,10,13) -60.8648 estimate D2E/DX2 ! ! D19 D(7,14,15,18) 27.9527 estimate D2E/DX2 ! ! D20 D(7,14,15,22) -152.1457 estimate D2E/DX2 ! ! D21 D(16,14,15,18) 157.2158 estimate D2E/DX2 ! ! D22 D(16,14,15,22) -22.8826 estimate D2E/DX2 ! ! D23 D(17,14,15,18) -99.6079 estimate D2E/DX2 ! ! D24 D(17,14,15,22) 80.2937 estimate D2E/DX2 ! ! D25 D(14,15,18,19) -179.7705 estimate D2E/DX2 ! ! D26 D(14,15,18,23) 0.0064 estimate D2E/DX2 ! ! D27 D(22,15,18,19) 0.3307 estimate D2E/DX2 ! ! D28 D(22,15,18,23) -179.8923 estimate D2E/DX2 ! ! D29 D(14,15,22,21) 179.5354 estimate D2E/DX2 ! ! D30 D(14,15,22,25) -0.391 estimate D2E/DX2 ! ! D31 D(18,15,22,21) -0.5559 estimate D2E/DX2 ! ! D32 D(18,15,22,25) 179.5178 estimate D2E/DX2 ! ! D33 D(15,18,19,20) 0.4571 estimate D2E/DX2 ! ! D34 D(15,18,19,29) 179.0247 estimate D2E/DX2 ! ! D35 D(23,18,19,20) -179.3164 estimate D2E/DX2 ! ! D36 D(23,18,19,29) -0.7488 estimate D2E/DX2 ! ! D37 D(18,19,20,21) -1.0101 estimate D2E/DX2 ! ! D38 D(18,19,20,26) -179.0759 estimate D2E/DX2 ! ! D39 D(29,19,20,21) -179.7066 estimate D2E/DX2 ! ! D40 D(29,19,20,26) 2.2276 estimate D2E/DX2 ! ! D41 D(18,19,29,28) 165.5108 estimate D2E/DX2 ! ! D42 D(18,19,29,34) 35.3272 estimate D2E/DX2 ! ! D43 D(20,19,29,28) -15.9414 estimate D2E/DX2 ! ! D44 D(20,19,29,34) -146.1249 estimate D2E/DX2 ! ! D45 D(19,20,21,22) 0.8559 estimate D2E/DX2 ! ! D46 D(19,20,21,24) -178.9438 estimate D2E/DX2 ! ! D47 D(26,20,21,22) 178.9839 estimate D2E/DX2 ! ! D48 D(26,20,21,24) -0.8158 estimate D2E/DX2 ! ! D49 D(19,20,26,27) -21.5411 estimate D2E/DX2 ! ! D50 D(19,20,26,30) 97.3635 estimate D2E/DX2 ! ! D51 D(19,20,26,31) -147.3296 estimate D2E/DX2 ! ! D52 D(21,20,26,27) 160.3436 estimate D2E/DX2 ! ! D53 D(21,20,26,30) -80.7518 estimate D2E/DX2 ! ! D54 D(21,20,26,31) 34.5551 estimate D2E/DX2 ! ! D55 D(20,21,22,15) -0.0041 estimate D2E/DX2 ! ! D56 D(20,21,22,25) 179.9213 estimate D2E/DX2 ! ! D57 D(24,21,22,15) 179.7971 estimate D2E/DX2 ! ! D58 D(24,21,22,25) -0.2776 estimate D2E/DX2 ! ! D59 D(20,26,27,28) 55.3283 estimate D2E/DX2 ! ! D60 D(20,26,27,32) 175.0676 estimate D2E/DX2 ! ! D61 D(20,26,27,35) -64.4955 estimate D2E/DX2 ! ! D62 D(30,26,27,28) -62.7702 estimate D2E/DX2 ! ! D63 D(30,26,27,32) 56.9691 estimate D2E/DX2 ! ! D64 D(30,26,27,35) 177.406 estimate D2E/DX2 ! ! D65 D(31,26,27,28) 179.9955 estimate D2E/DX2 ! ! D66 D(31,26,27,32) -60.2652 estimate D2E/DX2 ! ! D67 D(31,26,27,35) 60.1717 estimate D2E/DX2 ! ! D68 D(26,27,28,29) -68.611 estimate D2E/DX2 ! ! D69 D(26,27,28,33) 172.2834 estimate D2E/DX2 ! ! D70 D(26,27,28,36) 51.6606 estimate D2E/DX2 ! ! D71 D(32,27,28,29) 172.8309 estimate D2E/DX2 ! ! D72 D(32,27,28,33) 53.7253 estimate D2E/DX2 ! ! D73 D(32,27,28,36) -66.8974 estimate D2E/DX2 ! ! D74 D(35,27,28,29) 52.2673 estimate D2E/DX2 ! ! D75 D(35,27,28,33) -66.8383 estimate D2E/DX2 ! ! D76 D(35,27,28,36) 172.539 estimate D2E/DX2 ! ! D77 D(27,28,29,19) 49.1919 estimate D2E/DX2 ! ! D78 D(27,28,29,34) -179.7953 estimate D2E/DX2 ! ! D79 D(33,28,29,19) 169.4142 estimate D2E/DX2 ! ! D80 D(33,28,29,34) -59.573 estimate D2E/DX2 ! ! D81 D(36,28,29,19) -70.0368 estimate D2E/DX2 ! ! D82 D(36,28,29,34) 60.976 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= 195 maximum allowed number of steps= 216. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.881000 -1.024000 -0.180000 2 1 0 0.139000 -0.659000 0.530000 3 1 0 1.000000 -2.102000 -0.074000 4 1 0 0.552000 -0.812000 -1.209000 5 8 0 2.206000 -0.358000 0.078000 6 15 0 3.418000 -0.905000 -1.012000 7 7 0 4.305000 0.119000 -1.849000 8 8 0 2.404000 -1.871000 -1.918000 9 8 0 4.245000 -2.063000 -0.151000 10 6 0 3.430000 -3.326000 0.066000 11 1 0 3.135000 -3.719000 -0.920000 12 1 0 4.023000 -4.066000 0.605000 13 1 0 2.533000 -3.079000 0.633000 14 16 0 5.922000 1.663000 -1.712000 15 6 0 5.878000 2.306000 0.091000 16 8 0 5.893000 2.910000 -2.675000 17 8 0 7.412000 1.257000 -1.942000 18 6 0 5.455000 1.591000 1.185000 19 6 0 5.467000 2.262000 2.647000 20 6 0 5.897000 3.530000 2.710000 21 6 0 6.352000 4.239000 1.483000 22 6 0 6.337000 3.660000 0.281000 23 1 0 5.116000 0.588000 1.050000 24 1 0 6.705000 5.240000 1.561000 25 1 0 6.672000 4.207000 -0.575000 26 6 0 5.976000 4.265000 4.022000 27 6 0 5.068000 3.669000 5.124000 28 7 0 5.400000 2.257000 5.279000 29 6 0 4.969000 1.545000 4.063000 30 1 0 7.020000 4.189000 4.363000 31 1 0 5.770000 5.336000 3.859000 32 1 0 5.258000 4.211000 6.062000 33 1 0 4.905000 1.854000 6.095000 34 1 0 5.187000 0.471000 4.115000 35 1 0 4.007000 3.763000 4.851000 36 1 0 6.416000 2.166000 5.410000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089903 0.000000 3 H 1.089716 1.785605 0.000000 4 H 1.100921 1.793906 1.775677 0.000000 5 O 1.505239 2.137146 2.125812 2.144342 0.000000 6 P 2.672593 3.631821 2.856462 2.874268 1.719376 7 N 3.976907 4.860091 4.359643 3.919358 2.889058 8 O 2.461216 3.548503 2.329144 2.248125 2.512447 9 O 3.520917 4.392518 3.246148 4.040125 2.667768 10 C 3.443417 4.261322 2.724459 4.028487 3.210505 11 H 3.590424 4.521296 2.808671 3.899495 3.627033 12 H 4.443214 5.167081 3.668360 5.091852 4.162749 13 H 2.759184 3.405620 1.950504 3.529393 2.796211 14 S 5.914277 6.622789 6.409708 5.934268 4.593169 15 C 6.011019 6.474571 6.576669 6.306996 4.536590 16 O 6.842626 7.491215 7.471733 6.672984 5.643829 17 O 7.138737 7.916967 7.475697 7.202614 5.813008 18 C 5.442695 5.809594 5.922023 5.961967 3.947157 19 C 6.310398 6.434401 6.811933 6.962430 4.909000 20 C 7.365546 7.446790 7.965594 7.923418 5.972223 21 C 7.771524 7.968688 8.442537 8.148587 6.347893 22 C 7.205575 7.558503 7.861949 7.462246 5.766341 23 H 4.695388 5.157125 5.043900 5.281399 3.210576 24 H 8.728560 8.886705 9.440615 9.064161 7.333341 25 H 7.813774 8.220649 8.498592 7.940196 6.419563 26 C 8.461049 8.397048 9.059607 9.086202 7.151235 27 C 8.227249 8.008212 8.767683 8.976665 7.061862 28 N 7.809418 7.663823 8.186299 8.661178 6.640050 29 C 6.427640 6.377194 6.794729 7.270442 5.209204 30 H 9.246704 9.248954 9.772617 9.894049 7.887397 31 H 8.981394 8.873017 9.671878 9.524182 7.708417 32 H 9.248022 8.973521 9.779316 10.012213 8.123960 33 H 7.990687 7.745912 8.303946 8.910925 6.955705 34 H 6.262882 6.293761 6.457478 7.174559 5.086351 35 H 7.615655 7.292911 8.227752 8.342137 6.558031 36 H 8.488841 8.437758 8.810399 9.330924 7.247406 6 7 8 9 10 6 P 0.000000 7 N 1.592455 0.000000 8 O 1.667989 2.752937 0.000000 9 O 1.663194 2.765489 2.558991 0.000000 10 C 2.650183 4.037434 2.665700 1.518711 0.000000 11 H 2.829691 4.118517 2.223841 2.136773 1.101667 12 H 3.601754 4.859616 3.715470 2.152401 1.090766 13 H 2.866274 4.418994 2.825510 2.139592 1.089544 14 S 3.654400 2.239954 4.990783 4.374029 5.853330 15 C 4.192700 3.319774 5.792416 4.670483 6.141071 16 O 4.842047 3.315675 5.966920 5.815257 7.243421 17 O 4.635858 3.310157 5.904661 4.925441 6.394707 18 C 3.899512 3.562926 5.560814 4.074397 5.434121 19 C 5.255147 5.114363 6.877709 5.294121 6.483570 20 C 6.298250 5.912179 7.924029 6.495851 7.751230 21 C 6.426050 5.680390 8.030293 6.842851 8.232569 22 C 5.570605 4.604846 7.134147 6.108667 7.569747 23 H 3.060081 3.046618 4.712818 3.037901 4.373814 24 H 7.428709 6.603994 9.009349 7.894071 9.291771 25 H 6.075527 4.892597 7.547288 6.736691 8.226028 26 C 7.655940 7.379038 9.257066 7.775209 8.930584 27 C 7.829079 7.861768 9.347634 7.833184 8.786150 28 N 7.314592 7.521865 8.821180 7.034296 7.888356 29 C 5.844974 6.117689 7.349874 5.594608 6.486229 30 H 8.234917 7.907279 9.873298 8.195384 9.371635 31 H 8.258851 7.870488 9.830795 8.552831 9.741288 32 H 8.921913 8.957488 10.431512 8.887666 9.803059 33 H 7.767413 8.153365 9.183616 7.402095 8.084359 34 H 5.595433 6.039133 7.044653 5.050473 5.822255 35 H 7.517441 7.632663 8.951588 7.682377 8.572227 36 H 7.724062 7.831961 9.278637 7.315901 8.224147 11 12 13 14 15 11 H 0.000000 12 H 1.798493 0.000000 13 H 1.784324 1.787471 0.000000 14 S 6.112328 6.464993 6.282588 0.000000 15 C 6.696775 6.656396 6.362469 1.914731 0.000000 16 O 7.391227 7.932205 7.622374 1.575823 2.831218 17 O 6.640617 6.804914 7.016848 1.561357 2.754387 18 C 6.165187 5.864186 5.536397 2.935282 1.373678 19 C 7.343982 6.804299 6.418008 4.423427 2.589207 20 C 8.564668 8.101982 7.701254 4.800041 2.890968 21 C 8.913656 8.669957 8.298216 4.126585 2.428751 22 C 8.132948 8.071595 7.746512 2.851716 1.442254 23 H 5.133762 4.801290 4.504738 3.071466 2.109941 24 H 9.958109 9.731839 9.352675 4.911267 3.384255 25 H 8.686246 8.766535 8.466190 2.885690 2.165131 26 C 9.810143 9.213884 8.790558 6.296989 4.393182 27 C 9.739044 9.019069 8.492986 7.175252 5.276832 28 N 8.903393 7.982652 7.633996 7.035581 5.210204 29 C 7.476867 6.658528 6.251430 5.854294 4.145140 30 H 10.273255 9.552466 9.320402 6.670225 4.806229 31 H 10.572374 10.101392 9.575880 6.674584 4.836361 32 H 10.776843 9.990636 9.489139 8.207818 6.298116 33 H 9.132440 8.121849 7.732679 7.875279 6.099102 34 H 6.864257 5.853150 5.636536 5.992914 4.476302 35 H 9.489212 8.906291 8.171730 7.151936 5.317997 36 H 9.244841 8.225102 8.087487 7.156810 5.347972 16 17 18 19 20 16 O 0.000000 17 O 2.361580 0.000000 18 C 4.102585 3.703989 0.000000 19 C 5.378203 5.084483 1.608673 0.000000 20 C 5.420576 5.394706 2.506134 1.340408 0.000000 21 C 4.389292 4.663320 2.811640 2.458994 1.488367 22 C 3.081813 3.445542 2.424026 2.882579 2.471951 23 H 4.457694 3.830306 1.067312 2.340061 3.467121 24 H 4.902238 5.351182 3.875445 3.403017 2.212954 25 H 2.588252 3.334485 3.379666 3.951751 3.442409 26 C 6.833207 6.832237 3.933228 2.482280 1.505925 27 C 7.879156 7.825627 4.470299 2.876522 2.556161 28 N 7.995972 7.562472 4.148182 2.632857 2.909862 29 C 6.936688 6.489316 2.919109 1.663475 2.575270 30 H 7.241506 6.964432 4.393007 3.011610 2.104238 31 H 6.970923 7.279149 4.612432 3.318167 2.144287 32 H 8.856128 8.799423 5.539706 3.937576 3.479653 33 H 8.888430 8.440073 4.947703 3.517245 3.905287 34 H 7.249225 6.500436 3.148194 2.332618 3.440292 35 H 7.805465 8.001182 4.500427 3.040101 2.865357 36 H 8.135987 7.474637 4.370900 2.923010 3.069179 21 22 23 24 25 21 C 0.000000 22 C 1.334268 0.000000 23 H 3.878787 3.394022 0.000000 24 H 1.064281 2.066452 4.942383 0.000000 25 H 2.082976 1.069659 4.261329 2.372904 0.000000 26 C 2.566822 3.806761 4.805488 2.745649 4.649751 27 C 3.902619 5.006505 5.108066 4.224071 5.944818 28 N 4.386826 5.275072 4.555289 4.942149 6.299984 29 C 3.978282 4.544026 3.164748 4.788186 5.612263 30 H 2.956877 4.172416 5.250561 3.009158 4.950280 31 H 2.680953 3.991560 5.555331 2.482790 4.663540 32 H 4.707957 5.906590 6.185987 4.838559 6.785955 33 H 5.390044 6.254187 5.205699 5.938194 7.290254 34 H 4.741569 5.117790 3.068054 5.618772 6.177299 35 H 4.131468 5.130732 5.075245 4.503869 6.061422 36 H 4.441031 5.342744 4.815567 4.934349 6.328621 26 27 28 29 30 26 C 0.000000 27 C 1.547283 0.000000 28 N 2.438009 1.458764 0.000000 29 C 2.900712 2.376320 1.473554 0.000000 30 H 1.100906 2.158663 2.682551 3.359663 0.000000 31 H 1.102745 2.207242 3.410798 3.880064 1.769781 32 H 2.163340 1.099867 2.109827 3.344709 2.447801 33 H 3.355189 2.064857 1.035997 2.056356 3.595174 34 H 3.876288 3.355510 2.142443 1.097134 4.152700 35 H 2.194586 1.099584 2.095631 2.542816 3.081848 36 H 2.554593 2.039095 1.028444 2.072163 2.356598 31 32 33 34 35 31 H 0.000000 32 H 2.526060 0.000000 33 H 4.227558 2.383516 0.000000 34 H 4.906491 4.217043 2.431587 0.000000 35 H 2.562530 1.797839 2.449127 3.573704 0.000000 36 H 3.587731 2.438871 1.688102 2.461806 2.943836 36 36 H 0.000000 Stoichiometry C11H16N2O5PS(1+) Framework group C1[X(C11H16N2O5PS)] Deg. of freedom 102 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 3.317786 -2.376006 -1.838728 2 1 0 2.887361 -3.127195 -2.500800 3 1 0 3.923128 -2.857977 -1.071431 4 1 0 3.965295 -1.695930 -2.413406 5 8 0 2.218914 -1.591361 -1.173478 6 15 0 2.843977 -0.394554 -0.108957 7 7 0 2.378338 1.125360 -0.203595 8 8 0 4.448486 -0.669290 -0.472632 9 8 0 2.752078 -1.100813 1.394028 10 6 0 3.752581 -2.229130 1.573969 11 1 0 4.762594 -1.824390 1.401548 12 1 0 3.677364 -2.638711 2.582113 13 1 0 3.550592 -3.006179 0.837422 14 16 0 0.665694 2.529908 0.130306 15 6 0 -0.915981 1.454450 0.041479 16 8 0 0.470613 3.763860 -0.830175 17 8 0 0.536571 3.297302 1.483919 18 6 0 -0.993729 0.119072 0.354066 19 6 0 -2.393460 -0.663645 0.227819 20 6 0 -3.437153 0.060503 -0.199976 21 6 0 -3.280912 1.508021 -0.509029 22 6 0 -2.110016 2.137076 -0.392570 23 1 0 -0.113326 -0.390309 0.677449 24 1 0 -4.128162 2.065858 -0.831024 25 1 0 -2.042371 3.178653 -0.626476 26 6 0 -4.806871 -0.549146 -0.341435 27 6 0 -4.790452 -2.090658 -0.473921 28 7 0 -4.072899 -2.642505 0.670009 29 6 0 -2.651146 -2.276374 0.543810 30 1 0 -5.361943 -0.291931 0.573840 31 1 0 -5.338535 -0.073277 -1.182226 32 1 0 -5.829890 -2.450116 -0.482093 33 1 0 -4.151574 -3.675396 0.685422 34 1 0 -2.049894 -2.665415 1.374983 35 1 0 -4.285220 -2.399091 -1.400580 36 1 0 -4.471437 -2.251353 1.533643 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3434533 0.1716221 0.1276914 Standard basis: 6-31G(d) (6D, 7F) There are 340 symmetry adapted cartesian basis functions of A symmetry. There are 340 symmetry adapted basis functions of A symmetry. 340 basis functions, 672 primitive gaussians, 340 cartesian basis functions 83 alpha electrons 83 beta electrons nuclear repulsion energy 1878.8000556642 Hartrees. NAtoms= 36 NActive= 36 NUniq= 36 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= 340 RedAO= T EigKep= 5.07D-04 NBF= 340 NBsUse= 340 1.00D-06 EigRej= -1.00D+00 NBFU= 340 ExpMin= 9.98D-02 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 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) = -1646.44897145 A.U. after 27 cycles NFock= 27 Conv=0.68D-08 -V/T= 2.0029 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) (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) The electronic state is 1-A. Alpha occ. eigenvalues -- -92.24202 -80.15407 -20.64035 -20.63267 -20.61806 Alpha occ. eigenvalues -- -20.59943 -20.54089 -15.99022 -15.68512 -11.64866 Alpha occ. eigenvalues -- -11.56628 -11.54720 -11.53626 -11.49632 -11.48510 Alpha occ. eigenvalues -- -11.48337 -11.45986 -11.44928 -11.33828 -11.32676 Alpha occ. eigenvalues -- -9.21900 -7.67436 -6.90336 -6.90160 -6.90073 Alpha occ. eigenvalues -- -5.57295 -5.57153 -5.57070 -1.62418 -1.43465 Alpha occ. eigenvalues -- -1.42224 -1.39819 -1.37514 -1.31467 -1.31077 Alpha occ. eigenvalues -- -1.28417 -1.24836 -1.22544 -1.17350 -1.17312 Alpha occ. eigenvalues -- -1.14437 -1.07519 -1.05276 -1.01960 -0.99437 Alpha occ. eigenvalues -- -0.98154 -0.96904 -0.95241 -0.91789 -0.89214 Alpha occ. eigenvalues -- -0.86364 -0.84846 -0.84197 -0.80708 -0.79728 Alpha occ. eigenvalues -- -0.79314 -0.78019 -0.75537 -0.71783 -0.71173 Alpha occ. eigenvalues -- -0.70702 -0.70242 -0.69401 -0.67657 -0.66584 Alpha occ. eigenvalues -- -0.65027 -0.63999 -0.63957 -0.61446 -0.58794 Alpha occ. eigenvalues -- -0.57388 -0.55665 -0.54804 -0.54604 -0.52636 Alpha occ. eigenvalues -- -0.51461 -0.50320 -0.49783 -0.48696 -0.47690 Alpha occ. eigenvalues -- -0.46111 -0.44744 -0.41686 Alpha virt. eigenvalues -- -0.29522 -0.09215 -0.07849 -0.06351 -0.06085 Alpha virt. eigenvalues -- -0.01873 0.02747 0.02837 0.03929 0.05268 Alpha virt. eigenvalues -- 0.06338 0.07376 0.07909 0.08310 0.10767 Alpha virt. eigenvalues -- 0.11920 0.12197 0.12843 0.14158 0.15230 Alpha virt. eigenvalues -- 0.18083 0.18924 0.19422 0.20684 0.22240 Alpha virt. eigenvalues -- 0.22860 0.24707 0.25387 0.25700 0.26367 Alpha virt. eigenvalues -- 0.27101 0.28371 0.29886 0.31565 0.32250 Alpha virt. eigenvalues -- 0.32562 0.33665 0.34912 0.36311 0.41937 Alpha virt. eigenvalues -- 0.43633 0.44941 0.45854 0.46593 0.47024 Alpha virt. eigenvalues -- 0.48550 0.49213 0.50001 0.50383 0.51125 Alpha virt. eigenvalues -- 0.53102 0.53563 0.54102 0.56434 0.57316 Alpha virt. eigenvalues -- 0.57513 0.59653 0.61687 0.63505 0.64900 Alpha virt. eigenvalues -- 0.66999 0.67829 0.68237 0.68537 0.69859 Alpha virt. eigenvalues -- 0.70573 0.70899 0.72568 0.73425 0.73666 Alpha virt. eigenvalues -- 0.74958 0.76049 0.76859 0.79117 0.79548 Alpha virt. eigenvalues -- 0.81147 0.81364 0.81884 0.82461 0.84469 Alpha virt. eigenvalues -- 0.86355 0.86626 0.87644 0.89097 0.89546 Alpha virt. eigenvalues -- 0.91344 0.91728 0.92268 0.93180 0.93935 Alpha virt. eigenvalues -- 0.94133 0.95873 0.96629 0.98538 1.00270 Alpha virt. eigenvalues -- 1.00795 1.02189 1.03037 1.04496 1.04907 Alpha virt. eigenvalues -- 1.05781 1.06241 1.07602 1.08316 1.08443 Alpha virt. eigenvalues -- 1.10909 1.11671 1.13465 1.13820 1.15953 Alpha virt. eigenvalues -- 1.16619 1.18333 1.18557 1.19808 1.21052 Alpha virt. eigenvalues -- 1.22650 1.24347 1.25030 1.26139 1.26879 Alpha virt. eigenvalues -- 1.27741 1.29344 1.30925 1.31453 1.32125 Alpha virt. eigenvalues -- 1.33532 1.33829 1.36470 1.37677 1.38354 Alpha virt. eigenvalues -- 1.39361 1.40926 1.41772 1.42891 1.45580 Alpha virt. eigenvalues -- 1.46431 1.48038 1.49546 1.50447 1.52461 Alpha virt. eigenvalues -- 1.53120 1.53415 1.56598 1.57941 1.59481 Alpha virt. eigenvalues -- 1.60743 1.65536 1.66899 1.67586 1.68525 Alpha virt. eigenvalues -- 1.69476 1.69907 1.72533 1.75010 1.76815 Alpha virt. eigenvalues -- 1.79869 1.82077 1.84018 1.86179 1.86772 Alpha virt. eigenvalues -- 1.88620 1.89225 1.89850 1.92677 1.95683 Alpha virt. eigenvalues -- 1.97261 1.97953 1.98623 2.00440 2.01496 Alpha virt. eigenvalues -- 2.02720 2.04623 2.07504 2.07632 2.08964 Alpha virt. eigenvalues -- 2.09246 2.09965 2.11125 2.11675 2.12463 Alpha virt. eigenvalues -- 2.13485 2.14755 2.15048 2.17657 2.18223 Alpha virt. eigenvalues -- 2.19682 2.21319 2.21808 2.23185 2.24416 Alpha virt. eigenvalues -- 2.24563 2.27144 2.27325 2.29269 2.29777 Alpha virt. eigenvalues -- 2.31595 2.31994 2.34455 2.35682 2.36508 Alpha virt. eigenvalues -- 2.36589 2.39109 2.40991 2.41937 2.42289 Alpha virt. eigenvalues -- 2.43242 2.45193 2.46965 2.48829 2.49738 Alpha virt. eigenvalues -- 2.55037 2.58082 2.58597 2.60737 2.60846 Alpha virt. eigenvalues -- 2.61837 2.62590 2.65132 2.66403 2.69410 Alpha virt. eigenvalues -- 2.71477 2.74332 2.78855 2.81311 2.82226 Alpha virt. eigenvalues -- 2.82748 2.85805 2.88344 2.90046 2.97721 Alpha virt. eigenvalues -- 2.99070 3.01014 3.04036 3.05606 3.07511 Alpha virt. eigenvalues -- 3.20765 3.43612 3.90980 4.01335 4.02904 Alpha virt. eigenvalues -- 4.14475 4.15679 4.18173 4.23697 4.26181 Alpha virt. eigenvalues -- 4.28217 4.32077 4.33495 4.41372 4.44351 Alpha virt. eigenvalues -- 4.52820 4.54067 4.55835 4.63343 4.66180 Alpha virt. eigenvalues -- 4.67047 4.86315 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.855107 0.363943 0.396841 0.399964 0.181221 -0.020287 2 H 0.363943 0.574653 -0.035611 -0.032427 -0.025841 0.001399 3 H 0.396841 -0.035611 0.542695 -0.030551 -0.034479 -0.007179 4 H 0.399964 -0.032427 -0.030551 0.468166 -0.025543 -0.001543 5 O 0.181221 -0.025841 -0.034479 -0.025543 8.551992 0.258887 6 P -0.020287 0.001399 -0.007179 -0.001543 0.258887 12.115009 7 N 0.000600 -0.000011 -0.000075 0.000113 -0.020127 0.354077 8 O -0.015088 0.002753 -0.000873 -0.002071 -0.041721 0.384046 9 O 0.000943 -0.000055 0.000703 -0.000054 -0.026667 0.262681 10 C -0.003023 0.000226 -0.003756 -0.000021 -0.001330 -0.019665 11 H -0.000093 -0.000018 0.000657 -0.000000 0.000029 -0.004231 12 H 0.000050 -0.000001 0.000216 -0.000005 -0.000069 0.002912 13 H -0.002382 0.000085 -0.005530 0.000331 0.004487 -0.008333 14 S 0.000002 -0.000001 -0.000001 0.000003 -0.000389 0.016375 15 C 0.000000 -0.000000 0.000000 -0.000000 -0.000015 -0.001757 16 O 0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000553 17 O -0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000929 18 C 0.000001 0.000000 0.000000 -0.000000 0.000098 -0.001415 19 C 0.000000 0.000000 -0.000000 -0.000000 -0.000026 0.000059 20 C 0.000000 0.000000 -0.000000 -0.000000 -0.000000 -0.000006 21 C -0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000012 22 C 0.000000 -0.000000 -0.000000 0.000000 -0.000001 0.000204 23 H -0.000009 -0.000002 -0.000001 0.000001 0.000396 0.004940 24 H 0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000 25 H 0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000008 26 C -0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000 27 C 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.000000 28 N -0.000000 0.000000 0.000000 0.000000 0.000000 -0.000000 29 C -0.000000 -0.000000 0.000000 0.000000 0.000003 0.000011 30 H -0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000 31 H 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 H -0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000003 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 7 8 9 10 11 12 1 C 0.000600 -0.015088 0.000943 -0.003023 -0.000093 0.000050 2 H -0.000011 0.002753 -0.000055 0.000226 -0.000018 -0.000001 3 H -0.000075 -0.000873 0.000703 -0.003756 0.000657 0.000216 4 H 0.000113 -0.002071 -0.000054 -0.000021 -0.000000 -0.000005 5 O -0.020127 -0.041721 -0.026667 -0.001330 0.000029 -0.000069 6 P 0.354077 0.384046 0.262681 -0.019665 -0.004231 0.002912 7 N 7.242939 -0.014114 -0.024909 0.000817 -0.000016 -0.000003 8 O -0.014114 8.529205 -0.036132 -0.000492 0.004898 0.001273 9 O -0.024909 -0.036132 8.502624 0.175833 -0.025027 -0.023555 10 C 0.000817 -0.000492 0.175833 4.892145 0.390787 0.378009 11 H -0.000016 0.004898 -0.025027 0.390787 0.440236 -0.027159 12 H -0.000003 0.001273 -0.023555 0.378009 -0.027159 0.526274 13 H -0.000102 -0.004768 -0.031558 0.384548 -0.029685 -0.035268 14 S 0.110669 0.000163 -0.000366 0.000001 -0.000000 -0.000001 15 C -0.017949 -0.000001 -0.000018 0.000000 0.000000 -0.000000 16 O -0.006672 -0.000000 -0.000000 -0.000000 0.000000 0.000000 17 O -0.008940 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0.000000 -0.000000 -0.000000 0.006851 -0.000000 10 C -0.000000 -0.000000 0.000000 0.000000 -0.000151 0.000000 11 H 0.000000 0.000000 -0.000000 0.000000 0.000008 -0.000000 12 H 0.000000 -0.000000 0.000000 -0.000000 -0.000010 -0.000000 13 H -0.000000 -0.000000 -0.000000 0.000000 -0.000005 0.000000 14 S 0.001297 -0.000978 0.001830 0.004017 0.006061 0.000085 15 C -0.034064 -0.027983 -0.044861 0.369164 -0.020491 0.003269 16 O -0.000010 -0.000008 0.000754 0.001172 -0.000013 0.000006 17 O -0.000000 -0.000006 -0.000060 -0.000815 -0.000231 0.000001 18 C 0.371745 -0.046538 -0.018729 -0.051550 0.346239 -0.000100 19 C 5.002296 0.411678 -0.040494 -0.015745 -0.022118 0.001682 20 C 0.411678 4.967527 0.517443 -0.023559 0.001588 -0.031689 21 C -0.040494 0.517443 5.005873 0.466290 -0.000111 0.383217 22 C -0.015745 -0.023559 0.466290 4.954524 0.003690 -0.023777 23 H -0.022118 0.001588 -0.000111 0.003690 0.359793 0.000004 24 H 0.001682 -0.031689 0.383217 -0.023777 0.000004 0.382079 25 H 0.000057 0.002053 -0.023889 0.356583 -0.000021 -0.000877 26 C -0.032592 0.280973 -0.033447 0.001580 -0.000046 -0.000852 27 C -0.008137 -0.052697 0.001977 -0.000026 0.000003 0.000033 28 N -0.047154 0.009023 0.000038 -0.000006 -0.000018 0.000002 29 C 0.481124 -0.045130 0.000928 -0.000175 -0.000139 -0.000055 30 H 0.000554 -0.041540 -0.006058 -0.000084 0.000001 0.000020 31 H 0.002516 -0.033014 -0.002267 0.000120 0.000000 0.001001 32 H -0.000558 0.004151 0.000000 -0.000000 -0.000000 0.000001 33 H 0.002905 -0.000807 0.000004 0.000000 0.000000 -0.000000 34 H -0.022860 0.001516 -0.000041 0.000003 0.000229 0.000001 35 H 0.000528 -0.000996 -0.000220 -0.000004 0.000000 0.000001 36 H -0.004016 -0.000793 -0.000045 0.000002 0.000001 0.000000 25 26 27 28 29 30 1 C 0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.000000 2 H -0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 3 H -0.000000 0.000000 -0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 -0.000000 0.000000 0.000000 0.000000 5 O -0.000000 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0.001977 0.000038 0.000928 -0.006058 22 C 0.356583 0.001580 -0.000026 -0.000006 -0.000175 -0.000084 23 H -0.000021 -0.000046 0.000003 -0.000018 -0.000139 0.000001 24 H -0.000877 -0.000852 0.000033 0.000002 -0.000055 0.000020 25 H 0.317394 -0.000061 0.000001 -0.000000 0.000003 0.000002 26 C -0.000061 5.243758 0.306617 -0.063649 -0.013271 0.388233 27 C 0.000001 0.306617 5.259613 0.098685 -0.032352 -0.040741 28 N -0.000000 -0.063649 0.098685 7.083487 0.167572 -0.002636 29 C 0.000003 -0.013271 -0.032352 0.167572 5.012501 -0.000164 30 H 0.000002 0.388233 -0.040741 -0.002636 -0.000164 0.449631 31 H -0.000002 0.395371 -0.025727 0.002515 -0.000241 -0.010434 32 H -0.000000 -0.036559 0.403469 -0.032922 0.003610 -0.001170 33 H 0.000000 0.004225 -0.023679 0.307522 -0.023997 -0.000228 34 H -0.000000 -0.000180 0.002568 -0.035545 0.373848 0.000010 35 H 0.000000 -0.031666 0.394049 -0.039153 0.003503 0.002794 36 H 0.000000 -0.001997 -0.016892 0.289770 -0.013940 0.005692 31 32 33 34 35 36 1 C 0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000 2 H -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 3 H -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 O -0.000000 0.000000 -0.000000 -0.000000 0.000000 0.000000 6 P 0.000000 0.000000 0.000000 0.000003 -0.000000 -0.000000 7 N 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000000 9 O -0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000000 10 C 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 S 0.000000 0.000000 0.000000 0.000001 0.000000 0.000000 15 C 0.000017 0.000000 0.000000 0.000021 -0.000002 0.000003 16 O 0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 17 O 0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.000000 18 C -0.000046 -0.000000 0.000005 -0.000241 -0.000088 -0.000070 19 C 0.002516 -0.000558 0.002905 -0.022860 0.000528 -0.004016 20 C -0.033014 0.004151 -0.000807 0.001516 -0.000996 -0.000793 21 C -0.002267 0.000000 0.000004 -0.000041 -0.000220 -0.000045 22 C 0.000120 -0.000000 0.000000 0.000003 -0.000004 0.000002 23 H 0.000000 -0.000000 0.000000 0.000229 0.000000 0.000001 24 H 0.001001 0.000001 -0.000000 0.000001 0.000001 0.000000 25 H -0.000002 -0.000000 0.000000 -0.000000 0.000000 0.000000 26 C 0.395371 -0.036559 0.004225 -0.000180 -0.031666 -0.001997 27 C -0.025727 0.403469 -0.023679 0.002568 0.394049 -0.016892 28 N 0.002515 -0.032922 0.307522 -0.035545 -0.039153 0.289770 29 C -0.000241 0.003610 -0.023997 0.373848 0.003503 -0.013940 30 H -0.010434 -0.001170 -0.000228 0.000010 0.002794 0.005692 31 H 0.376943 -0.002368 -0.000014 0.000001 -0.000840 -0.000058 32 H -0.002368 0.378657 -0.002760 -0.000035 -0.010662 -0.000577 33 H -0.000014 -0.002760 0.243764 -0.002333 -0.001921 -0.008937 34 H 0.000001 -0.000035 -0.002333 0.335213 0.000098 0.000571 35 H -0.000840 -0.010662 -0.001921 0.000098 0.387046 0.002769 36 H -0.000058 -0.000577 -0.008937 0.000571 0.002769 0.249166 Mulliken charges: 1 1 C -0.157790 2 H 0.150906 3 H 0.176943 4 H 0.223638 5 O -0.820905 6 P 1.665297 7 N -0.617710 8 O -0.807074 9 O -0.779578 10 C -0.193956 11 H 0.249615 12 H 0.177338 13 H 0.159696 14 S 1.460739 15 C -0.283034 16 O -0.696834 17 O -0.700388 18 C -0.148870 19 C -0.048724 20 C 0.109795 21 C -0.208114 22 C -0.042218 23 H 0.311541 24 H 0.285949 25 H 0.356559 26 C -0.409066 27 C -0.266721 28 N -0.737728 29 C 0.092771 30 H 0.256159 31 H 0.296525 32 H 0.297723 33 H 0.506249 34 H 0.347152 35 H 0.294763 36 H 0.499350 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.393696 5 O -0.820905 6 P 1.665297 7 N -0.617710 8 O -0.807074 9 O -0.779578 10 C 0.392693 14 S 1.460739 15 C -0.283034 16 O -0.696834 17 O -0.700388 18 C 0.162672 19 C -0.048724 20 C 0.109795 21 C 0.077836 22 C 0.314341 26 C 0.143618 27 C 0.325765 28 N 0.267871 29 C 0.439923 DipInt: DoE/N= T F RetVal/Mat= T F Init=T NMatP= 1 IDeriv=0 Min/MaxMlt= 0 4 Entering OneElI... OneElI was handed 2147185932 working-precision words. Multipole integrals L=0 to 4 MinM= 0 MaxM= 0. Requested accuracy = 0.1000D-12 ShPair: Thresh= 1.00D-13 NBox= 0 BxSize= 0.00D+00 RnKept= 2.04D+01 NSMCal= 6555 NSMKep= 4783 PrmmSu-InSpLW: IPartL= 0 NPrtUS= 1 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 0 NThAct= 1. PrSmSu: IncTry= 512 NBBP= 4783 NTPThr= 100 NPartT= 1 Incr= 47 LDynOK=F GPUOK=F. PrsmSu: NPrtUS= 1 ThrOK=F IAlg=2 LenDen= 0 ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 0. Prism: IPart= 0 DynPar=F LinDyn=F Incr= 47. PRISM was handed 2146751040 working-precision words and 4783 shell-pairs IPart= 0 NShTot= 4783 NBatch= 71 AvBLen= 67.4 PrsmSu-ThDecC: IPartSL= 0 0 NPrtUSL= 1 1 IThBeg= 0 IThEnd= 0 CPU= -1 GPU= -1 NThAct= 1. PrSmSu: NxtVal= 48. Electronic moments (au): -166.00000000 -14.39737525 -7.94374288 0.75770375 -5317.24810419 -2465.82730790 -563.38471011 22.54703143 -2.18732010 -12.87698423 6223.91972682 -3410.20623261 -56.66782771 259.63107572 10421.47468485 925.60601847 -1499.22760907 735.36062664 -216.49612049 -767.81987544 -305063.43199184 -74294.22956888 -6115.04844609 -11114.26275357 -4492.06295407 -7471.57861396 -294.38295337 224.95398909 -1472.61340474 -59466.42535424 -18956.52068613 -11258.50119380 2312.17990870 1454.16678614 5459.42046433 Electronic spatial extent (au): = 8346.4601 DipInt: DoE/N= F T RetVal/Mat= T F Init=T NMatP= 1 IDeriv=0 Min/MaxMlt= 0 4 Nuclear moments (au): 167.00000000 -0.00000000 0.00000000 0.00000000 5297.91543074 2384.91227346 467.31380490 -0.00000000 0.00000000 -0.00000000 -7133.65028264 3045.25011991 55.14429064 -508.11393477 -10764.67970023 -867.37549051 1470.94646779 -808.08193898 237.52026376 820.67869724 292283.31034361 66109.59048234 4285.80358002 13237.25192094 4631.61029086 8217.99391789 -65.48347993 -354.91805674 1366.13907536 57343.22345453 16093.89042012 9575.16244960 -2767.39371293 -1641.22785622 -5428.77571179 Total moments (au): 1.00000000 -14.39737525 -7.94374288 0.75770375 -19.33267345 -80.91503444 -96.07090520 22.54703143 -2.18732010 -12.87698423 -909.73055582 -364.95611270 -1.52353707 -248.48285905 -343.20501538 58.23052796 -28.28114128 -72.72131234 21.02414327 52.85882180 -12780.12164823 -8184.63908654 -1829.24486607 2122.98916737 139.54733678 746.41530393 -359.86643330 -129.96406765 -106.47432938 -2123.20189971 -2862.63026601 -1683.33874420 -455.21380422 -187.06107008 30.64475254 Traceless Quadrup. (au): 46.10686424 -15.47549674 -30.63136750 22.54703143 -2.18732010 -12.87698423 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -36.5945 Y= -20.1910 Z= 1.9259 Tot= 41.8395 Quadrupole moment (field-independent basis, Debye-Ang): XX= -26.0031 YY= -108.8335 ZZ= -129.2187 XY= 30.3265 XZ= -2.9420 YZ= -17.3200 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 62.0153 YY= -20.8151 ZZ= -41.2002 XY= 30.3265 XZ= -2.9420 YZ= -17.3200 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -647.5112 YYY= -259.7617 ZZZ= -1.0844 XYY= -176.8605 XXY= -244.2801 XXZ= 41.4462 XZZ= -20.1294 YZZ= -51.7602 YYZ= 14.9642 XYZ= 37.6229 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4813.6066 YYYY= -3082.7275 ZZZZ= -688.9813 XXXY= 799.6195 XXXZ= 52.5602 YYYX= 281.1358 YYYZ= -135.5430 ZZZX= -48.9507 ZZZY= -40.1033 XXYY= -799.6996 XXZZ= -1078.2038 YYZZ= -634.0261 XXYZ= -171.4553 YYXZ= -70.4562 ZZXY= 11.5423 N-N= 1.878800055664D+03 E-N=-7.622633030149D+03 KE= 1.641712619474D+03 Entering OneElI... OneElI was handed 2147242626 working-precision words. Calculate electrostatic properties NBasis = 340 MinDer = 0 MaxDer = 0 NGrid = 36 NMatD = 1 Requested accuracy = 0.1000D-12 PrtBox: NBox= 1 Levels= 1 BoxLen= 38.65 SMaxX= 20.02 Shift= 11.016895 6.945492 4.725827 Box 1 Number 0 centers from 1 to 114: ShPair: Thresh= 1.00D-13 NBox= 1 BxSize= 3.86D+01 RnKept= 1.76D+01 NSMCal= 6555 NSMKep= 3996 PrmmSu-InSpLW: IPartL= 0 NPrtUS= 12 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 11 NThAct= 12. PrSmSu: IncTry= 512 NBBP= 143856 NTPThr= 100 NPartT= 12 Incr= 119 LDynOK=F GPUOK=F. PrsmSu: NPrtUS= 12 ThrOK=T IAlg=2 LenDen= 0 ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 11. Prism: IPart= 0 DynPar=F LinDyn=F Incr= 119. PRISM was handed 178791418 working-precision words and 3996 shell-pairs PRISM was handed 178791418 working-precision words and 3996 shell-pairs PRISM was handed 178791418 working-precision words and 3996 shell-pairs PRISM was handed 178791418 working-precision words and 3996 shell-pairs PRISM was handed 178791418 working-precision words and 3996 shell-pairs PRISM was handed 178791418 working-precision words and 3996 shell-pairs PRISM was handed 178791418 working-precision words and 3996 shell-pairs PRISM was handed 178791418 working-precision words and 3996 shell-pairs PRISM was handed 178791418 working-precision words and 3996 shell-pairs PRISM was handed 178791418 working-precision words and 3996 shell-pairs PRISM was handed 178791418 working-precision words and 3996 shell-pairs PRISM was handed 178791418 working-precision words and 3996 shell-pairs IPart= 0 NShTot= 13032 NBatch= 362 AvBLen= 36.0 PrsmSu-ThDecC: IPartSL= 0 0 NPrtUSL= 12 1 IThBeg= 0 IThEnd= 11 CPU= -1 GPU= -1 NThAct= 12. IPart= 6 NShTot= 11772 NBatch= 327 AvBLen= 36.0 PrsmSu-ThDecC: IPartSL= 6 0 NPrtUSL= 12 1 IThBeg= 0 IThEnd= 11 CPU= -1 GPU= -1 NThAct= 11. IPart= 5 NShTot= 12024 NBatch= 334 AvBLen= 36.0 PrsmSu-ThDecC: IPartSL= 5 0 NPrtUSL= 12 1 IThBeg= 0 IThEnd= 11 CPU= -1 GPU= -1 NThAct= 10. IPart= 4 NShTot= 12204 NBatch= 339 AvBLen= 36.0 PrsmSu-ThDecC: IPartSL= 4 0 NPrtUSL= 12 1 IThBeg= 0 IThEnd= 11 CPU= -1 GPU= -1 NThAct= 9. IPart= 11 NShTot= 11196 NBatch= 311 AvBLen= 36.0 PrsmSu-ThDecC: IPartSL= 11 0 NPrtUSL= 12 1 IThBeg= 0 IThEnd= 11 CPU= -1 GPU= -1 NThAct= 8. IPart= 10 NShTot= 11268 NBatch= 313 AvBLen= 36.0 PrsmSu-ThDecC: IPartSL= 10 0 NPrtUSL= 12 1 IThBeg= 0 IThEnd= 11 CPU= -1 GPU= -1 NThAct= 7. IPart= 7 NShTot= 11700 NBatch= 325 AvBLen= 36.0 IPart= 9 NShTot= 11448 NBatch= 318 AvBLen= 36.0 PrsmSu-ThDecC: IPartSL= 7 0 NPrtUSL= 12 1 IThBeg= 0 IThEnd= 11 CPU= -1 GPU= -1 NThAct= 6. PrsmSu-ThDecC: IPartSL= 9 0 NPrtUSL= 12 1 IThBeg= 0 IThEnd= 11 CPU= -1 GPU= -1 NThAct= 5. IPart= 8 NShTot= 11556 NBatch= 321 AvBLen= 36.0 PrsmSu-ThDecC: IPartSL= 8 0 NPrtUSL= 12 1 IThBeg= 0 IThEnd= 11 CPU= -1 GPU= -1 NThAct= 4. IPart= 3 NShTot= 12312 NBatch= 342 AvBLen= 36.0 PrsmSu-ThDecC: IPartSL= 3 0 NPrtUSL= 12 1 IThBeg= 0 IThEnd= 11 CPU= -1 GPU= -1 NThAct= 3. IPart= 2 NShTot= 12456 NBatch= 346 AvBLen= 36.0 PrsmSu-ThDecC: IPartSL= 2 0 NPrtUSL= 12 1 IThBeg= 0 IThEnd= 11 CPU= -1 GPU= -1 NThAct= 2. IPart= 1 NShTot= 12888 NBatch= 358 AvBLen= 36.0 PrsmSu-ThDecC: IPartSL= 1 0 NPrtUSL= 12 1 IThBeg= 0 IThEnd= 11 CPU= -1 GPU= -1 NThAct= 1. PrSmSu: NxtVal= 1429. -------------------------------------------------------- Center ---- EFG at Nuclei ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.130105 0.028207 0.101898 2 Atom 0.064468 -0.057853 -0.006615 3 Atom 0.018647 0.065187 -0.083833 4 Atom -0.002699 -0.022611 0.025310 5 Atom 0.037530 -0.268387 0.230857 6 Atom 0.362098 0.096167 -0.458265 7 Atom -1.799472 0.317315 1.482157 8 Atom -1.375737 0.120945 1.254792 9 Atom 0.408012 -0.195235 -0.212777 10 Atom -0.029232 -0.197414 0.226646 11 Atom -0.210162 0.072859 0.137304 12 Atom 0.145792 0.085928 -0.231720 13 Atom 0.136315 -0.080816 -0.055499 14 Atom -0.648858 0.292881 0.355977 15 Atom 0.123570 0.162077 -0.285647 16 Atom 0.809618 -1.754403 0.944785 17 Atom 0.838907 -0.123656 -0.715251 18 Atom 0.016005 0.237471 -0.253475 19 Atom 0.339957 -0.183367 -0.156589 20 Atom 0.243213 0.298707 -0.541921 21 Atom 0.223623 -0.006041 -0.217583 22 Atom 0.301832 0.404195 -0.706027 23 Atom -0.166443 0.034248 0.132195 24 Atom -0.166977 0.027013 0.139964 25 Atom 0.154668 -0.284516 0.129848 26 Atom -0.011380 -0.088471 0.099851 27 Atom 0.100732 0.080513 -0.181245 28 Atom -0.117132 0.041527 0.075605 29 Atom -0.008853 0.061055 -0.052202 30 Atom 0.037398 0.111245 -0.148643 31 Atom 0.041857 0.054360 -0.096217 32 Atom -0.218979 0.089579 0.129400 33 Atom 0.144701 -0.300882 0.156181 34 Atom -0.004141 0.074803 -0.070663 35 Atom 0.045884 0.103767 -0.149651 36 Atom 0.091152 0.093861 -0.185014 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.328465 0.246463 -0.236886 2 Atom -0.122516 -0.109092 -0.192472 3 Atom 0.123864 -0.160506 0.136111 4 Atom -0.132286 0.137996 0.132814 5 Atom 0.487809 0.415576 -1.544154 6 Atom -0.391058 -0.230934 -0.049445 7 Atom 0.754288 0.944036 -0.092010 8 Atom 1.362925 0.497458 -0.076870 9 Atom 1.242433 -0.245409 0.993485 10 Atom 0.444570 -0.093783 0.074681 11 Atom -0.122642 0.048682 0.017837 12 Atom -0.002671 0.038417 0.152689 13 Atom -0.049851 -0.065053 -0.212381 14 Atom -1.216632 -0.181997 0.072913 15 Atom 0.050871 0.094901 -0.094926 16 Atom 0.393009 -0.293623 1.513375 17 Atom 0.190083 0.385289 -1.876760 18 Atom -0.202692 0.135966 -0.162637 19 Atom -0.014959 0.132512 -0.289461 20 Atom 0.013345 0.190182 -0.146328 21 Atom -0.002176 0.112766 -0.011983 22 Atom 0.083781 0.223529 -0.284020 23 Atom 0.188625 -0.119311 0.080107 24 Atom 0.197635 -0.125718 0.083091 25 Atom -0.017678 0.002148 0.100694 26 Atom -0.051774 0.011533 -0.043154 27 Atom 0.133499 -0.275589 0.215188 28 Atom -0.053482 0.111493 -0.035611 29 Atom -0.055461 0.243229 -0.482051 30 Atom 0.043452 0.175171 -0.074940 31 Atom 0.075381 -0.152844 0.130071 32 Atom -0.125077 -0.004534 0.013650 33 Atom -0.035568 0.000832 0.010344 34 Atom 0.083175 -0.160902 0.120957 35 Atom 0.065278 0.147580 -0.088293 36 Atom 0.069687 0.154393 -0.155205 -------------------------------------------------------- --------------------------------------------------------------------------------- Nuclear Quadrupole Coupling Constant in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -2.2707 10.905 3.891 3.638 0.9295 -0.2795 -0.2407 7 N(14) Bbb 0.5276 -2.534 -0.904 -0.845 0.2480 0.9566 -0.1530 Bcc 1.7431 -8.372 -2.987 -2.792 0.2730 0.0826 0.9585 Baa -0.1737 0.834 0.298 0.278 0.9092 0.1625 -0.3834 28 N(14) Bbb 0.0197 -0.095 -0.034 -0.032 0.0429 0.8792 0.4744 Bcc 0.1540 -0.740 -0.264 -0.247 0.4142 -0.4478 0.7924 --------------------------------------------------------------------------------- No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Fri Aug 30 12:24:15 2024, MaxMem= 2147483648 cpu: 1.4 elap: 0.2 FitSet: NAtFit= 36 NAtPot= 36 NAtFrz= 0 MDM= 40 TotChg= 1.00000 Merz-Kollman atomic radii used. Atom Element Radius 1 6 1.50 2 1 1.20 3 1 1.20 4 1 1.20 5 8 1.40 6 15 1.80 7 7 1.50 8 8 1.40 9 8 1.40 10 6 1.50 11 1 1.20 12 1 1.20 13 1 1.20 14 16 1.75 15 6 1.50 16 8 1.40 17 8 1.40 18 6 1.50 19 6 1.50 20 6 1.50 21 6 1.50 22 6 1.50 23 1 1.20 24 1 1.20 25 1 1.20 26 6 1.50 27 6 1.50 28 7 1.50 29 6 1.50 30 1 1.20 31 1 1.20 32 1 1.20 33 1 1.20 34 1 1.20 35 1 1.20 36 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 3.317786 -2.376006 -1.838728 Atomic Center 2 is at 2.887361 -3.127195 -2.500800 Atomic Center 3 is at 3.923128 -2.857977 -1.071431 Atomic Center 4 is at 3.965295 -1.695930 -2.413406 Atomic Center 5 is at 2.218914 -1.591361 -1.173478 Atomic Center 6 is at 2.843977 -0.394554 -0.108957 Atomic Center 7 is at 2.378338 1.125360 -0.203595 Atomic Center 8 is at 4.448486 -0.669290 -0.472632 Atomic Center 9 is at 2.752078 -1.100813 1.394028 Atomic Center 10 is at 3.752581 -2.229130 1.573969 Atomic Center 11 is at 4.762594 -1.824390 1.401548 Atomic Center 12 is at 3.677364 -2.638711 2.582113 Atomic Center 13 is at 3.550592 -3.006179 0.837422 Atomic Center 14 is at 0.665694 2.529908 0.130306 Atomic Center 15 is at -0.915981 1.454450 0.041479 Atomic Center 16 is at 0.470613 3.763860 -0.830175 Atomic Center 17 is at 0.536571 3.297302 1.483919 Atomic Center 18 is at -0.993729 0.119072 0.354066 Atomic Center 19 is at -2.393460 -0.663645 0.227819 Atomic Center 20 is at -3.437153 0.060503 -0.199976 Atomic Center 21 is at -3.280912 1.508021 -0.509029 Atomic Center 22 is at -2.110016 2.137076 -0.392570 Atomic Center 23 is at -0.113326 -0.390309 0.677449 Atomic Center 24 is at -4.128162 2.065858 -0.831024 Atomic Center 25 is at -2.042371 3.178653 -0.626476 Atomic Center 26 is at -4.806871 -0.549146 -0.341435 Atomic Center 27 is at -4.790452 -2.090658 -0.473921 Atomic Center 28 is at -4.072899 -2.642505 0.670009 Atomic Center 29 is at -2.651146 -2.276374 0.543810 Atomic Center 30 is at -5.361943 -0.291931 0.573840 Atomic Center 31 is at -5.338535 -0.073277 -1.182226 Atomic Center 32 is at -5.829890 -2.450116 -0.482093 Atomic Center 33 is at -4.151574 -3.675396 0.685422 Atomic Center 34 is at -2.049894 -2.665415 1.374983 Atomic Center 35 is at -4.285220 -2.399091 -1.400580 Atomic Center 36 is at -4.471437 -2.251353 1.533643 ESP Fit Center 37 is at 2.345367 -3.498237 -0.353804 ESP Fit Center 38 is at 2.010821 -3.533875 -0.672031 ESP Fit Center 39 is at 2.325896 -3.813007 -0.672031 ESP Fit Center 40 is at 2.698615 -4.008625 -0.672031 ESP Fit Center 41 is at 1.909248 -3.710244 -1.035093 ESP Fit Center 42 is at 2.229000 -3.981844 -1.035093 ESP Fit Center 43 is at 2.599663 -4.178357 -1.035093 ESP Fit Center 44 is at 3.003905 -4.290595 -1.035093 ESP Fit Center 45 is at 3.213466 -4.433012 -1.429039 ESP Fit Center 46 is at 5.417786 -2.376006 -1.838728 ESP Fit Center 47 is at 3.727475 -4.435655 -1.838728 ESP Fit Center 48 is at 4.407266 -4.123915 -2.248418 ESP Fit Center 49 is at 4.736816 -3.868825 -2.248418 ESP Fit Center 50 is at 5.008270 -3.552618 -2.248418 ESP Fit Center 51 is at 5.210516 -3.188241 -2.248418 ESP Fit Center 52 is at 5.335274 -2.790610 -2.248418 ESP Fit Center 53 is at 4.573810 -3.854712 -2.642364 ESP Fit Center 54 is at 4.862323 -3.550133 -2.642364 ESP Fit Center 55 is at 5.078615 -3.190653 -2.642364 ESP Fit Center 56 is at 2.698615 -0.743387 -3.005426 ESP Fit Center 57 is at 1.622437 -1.958140 -3.005426 ESP Fit Center 58 is at 4.624750 -3.533875 -3.005426 ESP Fit Center 59 is at 4.863868 -3.187453 -3.005426 ESP Fit Center 60 is at 2.700926 -1.025271 -3.323653 ESP Fit Center 61 is at 2.345367 -1.253775 -3.323653 ESP Fit Center 62 is at 2.068588 -1.573195 -3.323653 ESP Fit Center 63 is at 1.893011 -1.957655 -3.323653 ESP Fit Center 64 is at 4.566983 -3.178817 -3.323653 ESP Fit Center 65 is at 2.614693 -1.444961 -3.584815 ESP Fit Center 66 is at 2.325839 -1.761819 -3.584815 ESP Fit Center 67 is at 4.179985 -3.162005 -3.584815 ESP Fit Center 68 is at 2.915968 -1.680038 -3.778875 ESP Fit Center 69 is at 2.621817 -1.974188 -3.778875 ESP Fit Center 70 is at 4.013754 -2.777824 -3.778875 ESP Fit Center 71 is at 3.112941 -2.021204 -3.898378 ESP Fit Center 72 is at 2.171468 -4.075191 -1.312861 ESP Fit Center 73 is at 2.562266 -4.269786 -1.312861 ESP Fit Center 74 is at 1.448689 -3.344040 -1.660800 ESP Fit Center 75 is at 1.576521 -3.758463 -1.660800 ESP Fit Center 76 is at 1.820828 -4.116794 -1.660800 ESP Fit Center 77 is at 2.159900 -4.387195 -1.660800 ESP Fit Center 78 is at 2.563611 -4.545640 -1.660800 ESP Fit Center 79 is at 2.996088 -4.578050 -1.660800 ESP Fit Center 80 is at 3.418904 -4.481545 -1.660800 ESP Fit Center 81 is at 1.264606 -3.127195 -2.065984 ESP Fit Center 82 is at 1.319900 -3.547195 -2.065984 ESP Fit Center 83 is at 1.482014 -3.938573 -2.065984 ESP Fit Center 84 is at 1.739900 -4.274657 -2.065984 ESP Fit Center 85 is at 2.075984 -4.532543 -2.065984 ESP Fit Center 86 is at 2.467361 -4.694657 -2.065984 ESP Fit Center 87 is at 2.887361 -4.749951 -2.065984 ESP Fit Center 88 is at 3.307361 -4.694657 -2.065984 ESP Fit Center 89 is at 3.698739 -4.532543 -2.065984 ESP Fit Center 90 is at 1.220609 -2.916635 -2.500800 ESP Fit Center 91 is at 1.220609 -3.337755 -2.500800 ESP Fit Center 92 is at 1.325337 -3.745645 -2.500800 ESP Fit Center 93 is at 1.528213 -4.114675 -2.500800 ESP Fit Center 94 is at 1.816489 -4.421658 -2.500800 ESP Fit Center 95 is at 2.172052 -4.647305 -2.500800 ESP Fit Center 96 is at 2.572561 -4.777438 -2.500800 ESP Fit Center 97 is at 2.992849 -4.803880 -2.500800 ESP Fit Center 98 is at 3.406510 -4.724970 -2.500800 ESP Fit Center 99 is at 3.787550 -4.545666 -2.500800 ESP Fit Center 100 is at 4.112029 -4.277234 -2.500800 ESP Fit Center 101 is at 1.482014 -2.315818 -2.935616 ESP Fit Center 102 is at 1.319900 -2.707195 -2.935616 ESP Fit Center 103 is at 1.264606 -3.127195 -2.935616 ESP Fit Center 104 is at 1.319900 -3.547195 -2.935616 ESP Fit Center 105 is at 1.482014 -3.938573 -2.935616 ESP Fit Center 106 is at 1.739900 -4.274657 -2.935616 ESP Fit Center 107 is at 2.075984 -4.532543 -2.935616 ESP Fit Center 108 is at 2.467361 -4.694657 -2.935616 ESP Fit Center 109 is at 2.887361 -4.749951 -2.935616 ESP Fit Center 110 is at 3.307361 -4.694657 -2.935616 ESP Fit Center 111 is at 3.698739 -4.532543 -2.935616 ESP Fit Center 112 is at 4.034823 -4.274657 -2.935616 ESP Fit Center 113 is at 4.292709 -3.938573 -2.935616 ESP Fit Center 114 is at 1.820828 -2.137597 -3.340800 ESP Fit Center 115 is at 1.576521 -2.495928 -3.340800 ESP Fit Center 116 is at 1.448689 -2.910350 -3.340800 ESP Fit Center 117 is at 1.448689 -3.344040 -3.340800 ESP Fit Center 118 is at 1.576521 -3.758463 -3.340800 ESP Fit Center 119 is at 1.820828 -4.116794 -3.340800 ESP Fit Center 120 is at 2.159900 -4.387195 -3.340800 ESP Fit Center 121 is at 2.563611 -4.545640 -3.340800 ESP Fit Center 122 is at 2.996088 -4.578050 -3.340800 ESP Fit Center 123 is at 3.418904 -4.481545 -3.340800 ESP Fit Center 124 is at 3.794491 -4.264700 -3.340800 ESP Fit Center 125 is at 4.089475 -3.946782 -3.340800 ESP Fit Center 126 is at 4.277646 -3.556041 -3.340800 ESP Fit Center 127 is at 4.075301 -3.127195 -3.688739 ESP Fit Center 128 is at 2.171468 -2.179199 -3.688739 ESP Fit Center 129 is at 1.877355 -2.501826 -3.688739 ESP Fit Center 130 is at 1.719649 -2.908912 -3.688739 ESP Fit Center 131 is at 1.719649 -3.345479 -3.688739 ESP Fit Center 132 is at 1.877355 -3.752565 -3.688739 ESP Fit Center 133 is at 2.171468 -4.075191 -3.688739 ESP Fit Center 134 is at 2.562266 -4.269786 -3.688739 ESP Fit Center 135 is at 2.996971 -4.310067 -3.688739 ESP Fit Center 136 is at 3.416872 -4.190595 -3.688739 ESP Fit Center 137 is at 3.765259 -3.927505 -3.688739 ESP Fit Center 138 is at 3.995082 -3.556329 -3.688739 ESP Fit Center 139 is at 3.727361 -3.127195 -3.955723 ESP Fit 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Center 214 is at 4.385295 -0.128468 -2.848222 ESP Fit Center 215 is at 3.965295 -0.073174 -2.848222 ESP Fit Center 216 is at 3.545295 -0.128468 -2.848222 ESP Fit Center 217 is at 3.153917 -0.290582 -2.848222 ESP Fit Center 218 is at 2.817833 -0.548468 -2.848222 ESP Fit Center 219 is at 5.112756 -2.843391 -2.848222 ESP Fit Center 220 is at 5.370642 -2.507307 -2.848222 ESP Fit Center 221 is at 5.532756 -2.115930 -2.848222 ESP Fit Center 222 is at 5.420217 -1.695930 -3.253406 ESP Fit Center 223 is at 5.355579 -1.267084 -3.253406 ESP Fit Center 224 is at 5.167408 -0.876343 -3.253406 ESP Fit Center 225 is at 4.872424 -0.558425 -3.253406 ESP Fit Center 226 is at 4.496838 -0.341580 -3.253406 ESP Fit Center 227 is at 4.074021 -0.245075 -3.253406 ESP Fit Center 228 is at 3.641544 -0.277485 -3.253406 ESP Fit Center 229 is at 3.237833 -0.435930 -3.253406 ESP Fit Center 230 is at 2.898761 -0.706331 -3.253406 ESP Fit Center 231 is at 4.872424 -2.833434 -3.253406 ESP Fit Center 232 is at 5.167408 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Center 251 is at 3.125295 -1.695930 -3.868329 ESP Fit Center 252 is at 3.965295 -2.535930 -3.868329 ESP Fit Center 253 is at 4.385295 -2.423391 -3.868329 ESP Fit Center 254 is at 4.692756 -2.115930 -3.868329 ESP Fit Center 255 is at 4.400111 -1.695930 -4.036161 ESP Fit Center 256 is at 4.182703 -1.319368 -4.036161 ESP Fit Center 257 is at 3.747887 -1.319368 -4.036161 ESP Fit Center 258 is at 3.530479 -1.695930 -4.036161 ESP Fit Center 259 is at 3.747887 -2.072491 -4.036161 ESP Fit Center 260 is at 4.182703 -2.072491 -4.036161 ESP Fit Center 261 is at 3.965295 -1.695930 -4.093406 ESP Fit Center 262 is at 1.524644 -2.510724 0.412196 ESP Fit Center 263 is at 1.903638 -2.699441 0.412196 ESP Fit Center 264 is at 0.821351 -2.001722 0.138018 ESP Fit Center 265 is at 0.993575 -2.378839 0.138018 ESP Fit Center 266 is at 1.265068 -2.692158 0.138018 ESP Fit Center 267 is at 1.613836 -2.916298 0.138018 ESP Fit Center 268 is at 2.011624 -3.033099 0.138018 ESP Fit Center 269 is at 0.534889 -1.804103 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is at 1.125013 -3.204744 -0.968602 ESP Fit Center 289 is at 1.497418 -3.402181 -0.968602 ESP Fit Center 290 is at 0.548674 -0.586411 -1.378353 ESP Fit Center 291 is at 0.371689 -0.968958 -1.378353 ESP Fit Center 292 is at 0.281078 -1.380608 -1.378353 ESP Fit Center 293 is at 0.281078 -1.802113 -1.378353 ESP Fit Center 294 is at 0.371689 -2.213763 -1.378353 ESP Fit Center 295 is at 0.548674 -2.596311 -1.378353 ESP Fit Center 296 is at 0.803758 -2.931868 -1.378353 ESP Fit Center 297 is at 1.125013 -3.204744 -1.378353 ESP Fit Center 298 is at 1.497418 -3.402181 -1.378353 ESP Fit Center 299 is at 0.761525 -0.429132 -1.779151 ESP Fit Center 300 is at 0.539445 -0.782571 -1.779151 ESP Fit Center 301 is at 0.401580 -1.176566 -1.779151 ESP Fit Center 302 is at 0.354843 -1.591361 -1.779151 ESP Fit Center 303 is at 0.401580 -2.006155 -1.779151 ESP Fit Center 304 is at 0.539445 -2.400151 -1.779151 ESP Fit Center 305 is at 0.761525 -2.753590 -1.779151 ESP Fit Center 306 is at 1.056685 -3.048750 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is at 1.903638 -0.483281 -2.759151 ESP Fit Center 326 is at 1.524644 -0.671998 -2.759151 ESP Fit Center 327 is at 1.239414 -0.984880 -2.759151 ESP Fit Center 328 is at 1.086471 -1.379670 -2.759151 ESP Fit Center 329 is at 1.086471 -1.803051 -2.759151 ESP Fit Center 330 is at 1.239414 -2.197842 -2.759151 ESP Fit Center 331 is at 2.218914 -0.794157 -2.964027 ESP Fit Center 332 is at 1.820312 -0.900962 -2.964027 ESP Fit Center 333 is at 1.528515 -1.192759 -2.964027 ESP Fit Center 334 is at 1.421710 -1.591361 -2.964027 ESP Fit Center 335 is at 1.528515 -1.989963 -2.964027 ESP Fit Center 336 is at 2.015161 -1.238449 -3.090647 ESP Fit Center 337 is at 1.811407 -1.591361 -3.090647 ESP Fit Center 338 is at 3.443671 0.644146 2.107316 ESP Fit Center 339 is at 3.052249 0.786612 2.107316 ESP Fit Center 340 is at 2.635706 0.786612 2.107316 ESP Fit Center 341 is at 4.334396 0.023042 1.879677 ESP Fit Center 342 is at 4.166461 0.409666 1.879677 ESP Fit Center 343 is at 3.900444 0.736646 1.879677 ESP Fit Center 344 is at 3.556073 0.979729 1.879677 ESP Fit Center 345 is at 3.158890 1.120888 1.879677 ESP Fit Center 346 is at 2.738350 1.149654 1.879677 ESP Fit Center 347 is at 1.951382 0.869965 1.879677 ESP Fit Center 348 is at 1.643319 0.582254 1.879677 ESP Fit Center 349 is at 4.648026 0.033013 1.597792 ESP Fit Center 350 is at 4.500794 0.437531 1.597792 ESP Fit Center 351 is at 4.264242 0.797190 1.597792 ESP Fit Center 352 is at 3.951124 1.092602 1.597792 ESP Fit Center 353 is at 3.578319 1.307841 1.597792 ESP Fit Center 354 is at 1.294962 0.624249 1.597792 ESP Fit Center 355 is at 4.782665 0.437403 1.269352 ESP Fit Center 356 is at 4.575508 0.810627 1.269352 ESP Fit Center 357 is at 4.297463 1.134512 1.269352 ESP Fit Center 358 is at 3.959911 1.395796 1.269352 ESP Fit Center 359 is at 4.806065 0.820319 0.903315 ESP Fit Center 360 is at 4.549424 1.160166 0.903315 ESP Fit Center 361 is at 4.234706 1.447069 0.903315 ESP Fit Center 362 is at 4.715338 1.175705 0.509666 ESP Fit Center 363 is at 4.414236 1.476807 0.509666 ESP Fit Center 364 is at 0.972616 -1.964813 0.509666 ESP Fit Center 365 is at 1.273718 -2.265915 0.509666 ESP Fit Center 366 is at 1.622533 -2.510158 0.509666 ESP Fit Center 367 is at 4.797931 1.183153 0.099142 ESP Fit Center 368 is at 4.503191 1.490679 0.099142 ESP Fit Center 369 is at 4.503191 1.490679 -0.317057 ESP Fit Center 370 is at 4.414236 1.476807 -0.727581 ESP Fit Center 371 is at 0.575522 0.029494 -1.121230 ESP Fit Center 372 is at 0.536228 -0.394554 -1.121230 ESP Fit Center 373 is at 4.297463 1.134512 -1.487267 ESP Fit Center 374 is at 0.831068 0.237000 -1.487267 ESP Fit Center 375 is at 0.745142 -0.181123 -1.487267 ESP Fit Center 376 is at 4.264242 0.797190 -1.815707 ESP Fit Center 377 is at 3.951124 1.092602 -1.815707 ESP Fit Center 378 is at 1.101764 0.239560 -1.815707 ESP Fit Center 379 is at 1.002489 -0.179315 -1.815707 ESP Fit Center 380 is at 4.166461 0.409666 -2.097592 ESP Fit Center 381 is at 3.900444 0.736646 -2.097592 ESP Fit Center 382 is at 3.556073 0.979729 -2.097592 ESP Fit Center 383 is at 1.643319 0.582254 -2.097592 ESP Fit Center 384 is at 1.424303 0.222098 -2.097592 ESP Fit Center 385 is at 3.971033 0.015661 -2.325231 ESP Fit Center 386 is at 3.762761 0.376397 -2.325231 ESP Fit Center 387 is at 3.443671 0.644146 -2.325231 ESP Fit Center 388 is at 3.052249 0.786612 -2.325231 ESP Fit Center 389 is at 2.635706 0.786612 -2.325231 ESP Fit Center 390 is at 2.244283 0.644146 -2.325231 ESP Fit Center 391 is at 1.925193 0.376397 -2.325231 ESP Fit Center 392 is at 1.716922 0.015661 -2.325231 ESP Fit Center 393 is at 3.552596 0.014567 -2.492417 ESP Fit Center 394 is at 3.253098 0.314065 -2.492417 ESP Fit Center 395 is at 2.843977 0.423689 -2.492417 ESP Fit Center 396 is at 2.434856 0.314065 -2.492417 ESP Fit Center 397 is at 2.135358 0.014567 -2.492417 ESP Fit Center 398 is at 3.051366 -0.035345 -2.594588 ESP Fit Center 399 is at 2.636588 -0.035345 -2.594588 ESP Fit Center 400 is at 2.843977 -0.394554 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ESP Fit Center 420 is at 3.922876 2.299487 0.600040 ESP Fit Center 421 is at 3.634363 2.604066 0.600040 ESP Fit Center 422 is at 3.287119 2.839503 0.600040 ESP Fit Center 423 is at 4.271069 1.937595 0.206095 ESP Fit Center 424 is at 4.068823 2.301972 0.206095 ESP Fit Center 425 is at 3.797368 2.618179 0.206095 ESP Fit Center 426 is at 3.467818 2.873269 0.206095 ESP Fit Center 427 is at 3.093665 3.056800 0.206095 ESP Fit Center 428 is at 4.318485 1.928995 -0.203595 ESP Fit Center 429 is at 4.124424 2.292057 -0.203595 ESP Fit Center 430 is at 3.863262 2.610284 -0.203595 ESP Fit Center 431 is at 3.545036 2.871446 -0.203595 ESP Fit Center 432 is at 3.181973 3.065507 -0.203595 ESP Fit Center 433 is at 4.395826 1.539964 -0.613285 ESP Fit Center 434 is at 4.271069 1.937595 -0.613285 ESP Fit Center 435 is at 4.068823 2.301972 -0.613285 ESP Fit Center 436 is at 3.797368 2.618179 -0.613285 ESP Fit Center 437 is at 3.467818 2.873269 -0.613285 ESP Fit Center 438 is at 3.093665 3.056800 -0.613285 ESP Fit Center 439 is at 4.273126 1.542434 -1.007230 ESP Fit Center 440 is at 4.139168 1.940006 -1.007230 ESP Fit Center 441 is at 3.922876 2.299487 -1.007230 ESP Fit Center 442 is at 3.634363 2.604066 -1.007230 ESP Fit Center 443 is at 3.287119 2.839503 -1.007230 ESP Fit Center 444 is at 2.897382 2.994788 -1.007230 ESP Fit Center 445 is at 4.073686 1.543226 -1.370292 ESP Fit Center 446 is at 3.924421 1.936807 -1.370292 ESP Fit Center 447 is at 3.685302 2.283229 -1.370292 ESP Fit Center 448 is at 3.370228 2.562361 -1.370292 ESP Fit Center 449 is at 2.997509 2.757979 -1.370292 ESP Fit Center 450 is at 2.588806 2.858715 -1.370292 ESP Fit Center 451 is at 3.803113 1.543711 -1.688519 ESP Fit Center 452 is at 3.627536 1.928170 -1.688519 ESP Fit Center 453 is at 3.350757 2.247591 -1.688519 ESP Fit Center 454 is at 2.995198 2.476094 -1.688519 ESP Fit Center 455 is at 2.589665 2.595170 -1.688519 ESP Fit Center 456 is at 0.953564 0.707008 -1.688519 ESP Fit Center 457 is at 3.466251 1.546820 -1.949681 ESP Fit Center 458 is at 3.240538 1.911359 -1.949681 ESP Fit Center 459 is at 2.898380 2.169745 -1.949681 ESP Fit Center 460 is at 2.485987 2.287080 -1.949681 ESP Fit Center 461 is at 2.059056 2.247519 -1.949681 ESP Fit Center 462 is at 1.231506 1.339740 -1.949681 ESP Fit Center 463 is at 1.231506 0.910980 -1.949681 ESP Fit Center 464 is at 3.181973 1.125360 -2.143742 ESP Fit Center 465 is at 3.074307 1.527177 -2.143742 ESP Fit Center 466 is at 2.780156 1.821328 -2.143742 ESP Fit Center 467 is at 2.378338 1.928995 -2.143742 ESP Fit Center 468 is at 1.976521 1.821328 -2.143742 ESP Fit Center 469 is at 1.682370 1.527177 -2.143742 ESP Fit Center 470 is at 1.574703 1.125360 -2.143742 ESP Fit Center 471 is at 1.682370 0.723542 -2.143742 ESP Fit Center 472 is at 2.788028 1.125360 -2.263244 ESP Fit Center 473 is at 2.583183 1.480162 -2.263244 ESP Fit Center 474 is at 2.173493 1.480162 -2.263244 ESP Fit Center 475 is at 1.968648 1.125360 -2.263244 ESP Fit Center 476 is at 2.173493 0.770558 -2.263244 ESP Fit Center 477 is at 2.378338 1.125360 -2.303595 ESP Fit Center 478 is at 5.522749 -0.253118 1.113041 ESP Fit Center 479 is at 5.299868 0.106847 1.113041 ESP Fit Center 480 is at 4.962003 0.361991 1.113041 ESP Fit Center 481 is at 5.905050 -0.669290 0.838864 ESP Fit Center 482 is at 5.846049 -0.258929 0.838864 ESP Fit Center 483 is at 5.673825 0.118188 0.838864 ESP Fit Center 484 is at 5.402332 0.431507 0.838864 ESP Fit Center 485 is at 5.053564 0.655647 0.838864 ESP Fit Center 486 is at 6.145896 -0.669290 0.507368 ESP Fit Center 487 is at 6.092569 -0.247162 0.507368 ESP Fit Center 488 is at 5.935938 0.148443 0.507368 ESP Fit Center 489 is at 5.685844 0.492667 0.507368 ESP Fit Center 490 is at 5.358004 0.763880 0.507368 ESP Fit Center 491 is at 4.973014 0.945042 0.507368 ESP Fit Center 492 is at 6.092569 -1.091419 0.507368 ESP Fit Center 493 is at 6.312557 -0.669290 0.133041 ESP Fit Center 494 is at 6.265821 -0.254495 0.133041 ESP Fit Center 495 is at 6.127956 0.139500 0.133041 ESP Fit Center 496 is at 5.905875 0.492939 0.133041 ESP Fit Center 497 is at 5.610715 0.788099 0.133041 ESP Fit Center 498 is at 5.257276 1.010180 0.133041 ESP Fit Center 499 is at 4.863281 1.148044 0.133041 ESP Fit Center 500 is at 5.905875 -1.831519 0.133041 ESP Fit Center 501 is at 6.127956 -1.478080 0.133041 ESP Fit Center 502 is at 6.265821 -1.084085 0.133041 ESP Fit Center 503 is at 6.397749 -0.669290 -0.267756 ESP Fit Center 504 is at 6.352176 -0.250256 -0.267756 ESP Fit Center 505 is at 6.217589 0.149184 -0.267756 ESP Fit Center 506 is at 6.000281 0.510353 -0.267756 ESP Fit Center 507 is at 5.710412 0.816364 -0.267756 ESP Fit Center 508 is at 5.361537 1.052907 -0.267756 ESP Fit Center 509 is at 4.969969 1.208922 -0.267756 ESP Fit Center 510 is at 5.361537 -2.391487 -0.267756 ESP Fit Center 511 is at 5.710412 -2.154944 -0.267756 ESP Fit Center 512 is at 6.000281 -1.848934 -0.267756 ESP Fit Center 513 is at 6.217589 -1.487764 -0.267756 ESP Fit Center 514 is at 6.352176 -1.088324 -0.267756 ESP Fit Center 515 is at 6.397749 -0.669290 -0.677508 ESP Fit Center 516 is at 6.352176 -0.250256 -0.677508 ESP Fit Center 517 is at 6.217589 0.149184 -0.677508 ESP Fit Center 518 is at 6.000281 0.510353 -0.677508 ESP Fit Center 519 is at 5.710412 0.816364 -0.677508 ESP Fit Center 520 is at 5.361537 1.052907 -0.677508 ESP Fit Center 521 is at 4.969969 1.208922 -0.677508 ESP Fit Center 522 is at 5.710412 -2.154944 -0.677508 ESP Fit Center 523 is at 6.000281 -1.848934 -0.677508 ESP Fit Center 524 is at 6.217589 -1.487764 -0.677508 ESP Fit Center 525 is at 6.352176 -1.088324 -0.677508 ESP Fit Center 526 is at 6.312557 -0.669290 -1.078305 ESP Fit Center 527 is at 6.265821 -0.254495 -1.078305 ESP Fit Center 528 is at 6.127956 0.139500 -1.078305 ESP Fit Center 529 is at 5.905875 0.492939 -1.078305 ESP Fit Center 530 is at 5.610715 0.788099 -1.078305 ESP Fit Center 531 is at 5.257276 1.010180 -1.078305 ESP Fit Center 532 is at 4.863281 1.148044 -1.078305 ESP Fit Center 533 is at 5.610715 -2.126679 -1.078305 ESP Fit Center 534 is at 5.905875 -1.831519 -1.078305 ESP Fit Center 535 is at 6.127956 -1.478080 -1.078305 ESP Fit Center 536 is at 6.265821 -1.084085 -1.078305 ESP Fit Center 537 is at 6.145896 -0.669290 -1.452632 ESP Fit Center 538 is at 6.092569 -0.247162 -1.452632 ESP Fit Center 539 is at 5.935938 0.148443 -1.452632 ESP Fit Center 540 is at 5.685844 0.492667 -1.452632 ESP Fit Center 541 is at 5.358004 0.763880 -1.452632 ESP Fit Center 542 is at 4.973014 0.945042 -1.452632 ESP Fit Center 543 is at 4.555067 1.024770 -1.452632 ESP Fit Center 544 is at 5.685844 -1.831247 -1.452632 ESP Fit Center 545 is at 5.935938 -1.487024 -1.452632 ESP Fit Center 546 is at 6.092569 -1.091419 -1.452632 ESP Fit Center 547 is at 5.905050 -0.669290 -1.784128 ESP Fit Center 548 is at 5.846049 -0.258929 -1.784128 ESP Fit Center 549 is at 5.673825 0.118188 -1.784128 ESP Fit Center 550 is at 5.402332 0.431507 -1.784128 ESP Fit Center 551 is at 5.053564 0.655647 -1.784128 ESP Fit Center 552 is at 4.655777 0.772448 -1.784128 ESP Fit Center 553 is at 5.673825 -1.456768 -1.784128 ESP Fit Center 554 is at 5.846049 -1.079652 -1.784128 ESP Fit Center 555 is at 5.600545 -0.669290 -2.058305 ESP Fit Center 556 is at 5.522749 -0.253118 -2.058305 ESP Fit Center 557 is at 5.299868 0.106847 -2.058305 ESP Fit Center 558 is at 4.962003 0.361991 -2.058305 ESP Fit Center 559 is at 4.554785 0.477854 -2.058305 ESP Fit Center 560 is at 5.522749 -1.085462 -2.058305 ESP Fit Center 561 is at 5.138885 -0.270688 -2.263181 ESP Fit Center 562 is at 4.847088 0.021109 -2.263181 ESP Fit Center 563 is at 4.448486 0.127914 -2.263181 ESP Fit Center 564 is at 2.752078 -1.100813 3.354028 ESP Fit Center 565 is at 3.159585 -1.100813 3.311198 ESP Fit Center 566 is at 2.955831 -0.747902 3.311198 ESP Fit Center 567 is at 2.548324 -0.747902 3.311198 ESP Fit Center 568 is at 2.344571 -1.100813 3.311198 ESP Fit Center 569 is at 2.548324 -1.453725 3.311198 ESP Fit Center 570 is at 3.442476 -0.702211 3.184577 ESP Fit Center 571 is at 3.150679 -0.410415 3.184577 ESP Fit Center 572 is at 2.752078 -0.303609 3.184577 ESP Fit Center 573 is at 2.353476 -0.410415 3.184577 ESP Fit Center 574 is at 2.061679 -0.702211 3.184577 ESP Fit Center 575 is at 1.954874 -1.100813 3.184577 ESP Fit Center 576 is at 2.061679 -1.499415 3.184577 ESP Fit Center 577 is at 2.353476 -1.791212 3.184577 ESP Fit Center 578 is at 3.603460 -0.324676 2.979702 ESP Fit Center 579 is at 3.265595 -0.069532 2.979702 ESP Fit Center 580 is at 2.858376 0.046331 2.979702 ESP Fit Center 581 is at 2.436802 0.007267 2.979702 ESP Fit Center 582 is at 2.057807 -0.181450 2.979702 ESP Fit Center 583 is at 1.772577 -0.494332 2.979702 ESP Fit Center 584 is at 1.619634 -0.889123 2.979702 ESP Fit Center 585 is at 1.619634 -1.312504 2.979702 ESP Fit Center 586 is at 1.772577 -1.707294 2.979702 ESP Fit Center 587 is at 2.057807 -2.020176 2.979702 ESP Fit Center 588 is at 3.977417 -0.313335 2.705524 ESP Fit Center 589 is at 3.705924 -0.000016 2.705524 ESP Fit Center 590 is at 3.357156 0.224124 2.705524 ESP Fit Center 591 is at 2.959368 0.340925 2.705524 ESP Fit Center 592 is at 2.544787 0.340925 2.705524 ESP Fit Center 593 is at 2.146999 0.224124 2.705524 ESP Fit Center 594 is at 1.798231 -0.000016 2.705524 ESP Fit Center 595 is at 1.526738 -0.313335 2.705524 ESP Fit Center 596 is at 1.354515 -0.690452 2.705524 ESP Fit Center 597 is at 1.295514 -1.100813 2.705524 ESP Fit Center 598 is at 1.354515 -1.511175 2.705524 ESP Fit Center 599 is at 1.526738 -1.888291 2.705524 ESP Fit Center 600 is at 1.798231 -2.201611 2.705524 ESP Fit Center 601 is at 4.239529 -0.283080 2.374028 ESP Fit Center 602 is at 3.989436 0.061144 2.374028 ESP Fit Center 603 is at 3.661595 0.332357 2.374028 ESP Fit Center 604 is at 3.276606 0.513519 2.374028 ESP Fit Center 605 is at 2.858659 0.593247 2.374028 ESP Fit Center 606 is at 2.434015 0.566531 2.374028 ESP Fit Center 607 is at 2.029356 0.435049 2.374028 ESP Fit Center 608 is at 1.670108 0.207063 2.374028 ESP Fit Center 609 is at 1.378844 -0.103101 2.374028 ESP Fit Center 610 is at 1.173866 -0.475955 2.374028 ESP Fit Center 611 is at 1.068052 -0.888071 2.374028 ESP Fit Center 612 is at 1.068052 -1.313555 2.374028 ESP Fit Center 613 is at 1.173866 -1.725672 2.374028 ESP Fit Center 614 is at 1.378844 -2.098526 2.374028 ESP Fit Center 615 is at 1.670108 -2.408690 2.374028 ESP Fit Center 616 is at 4.209467 0.061416 1.999702 ESP Fit Center 617 is at 1.589848 0.356576 1.999702 ESP Fit Center 618 is at 1.294688 0.061416 1.999702 ESP Fit Center 619 is at 1.072608 -0.292023 1.999702 ESP Fit Center 620 is at 0.934743 -0.686019 1.999702 ESP Fit Center 621 is at 0.888007 -1.100813 1.999702 ESP Fit Center 622 is at 0.934743 -1.515608 1.999702 ESP Fit Center 623 is at 1.072608 -1.909603 1.999702 ESP Fit Center 624 is at 1.294688 -2.263042 1.999702 ESP Fit Center 625 is at 1.589848 -2.558203 1.999702 ESP Fit Center 626 is at 0.904852 -1.723216 1.598904 ESP Fit Center 627 is at 1.081838 -2.105763 1.598904 ESP Fit Center 628 is at 1.336921 -2.441320 1.598904 ESP Fit Center 629 is at 1.658176 -2.714197 1.598904 ESP Fit Center 630 is at 0.904852 -1.723216 1.189153 ESP Fit Center 631 is at 1.081838 -2.105763 1.189153 ESP Fit Center 632 is at 1.336921 -2.441320 1.189153 ESP Fit Center 633 is at 1.658176 -2.714197 1.189153 ESP Fit Center 634 is at 1.294688 -2.263042 0.788355 ESP Fit Center 635 is at 1.589848 -2.558203 0.788355 ESP Fit Center 636 is at 4.614781 -1.443131 3.320055 ESP Fit Center 637 is at 4.272623 -1.184745 3.320055 ESP Fit Center 638 is at 3.860230 -1.067409 3.320055 ESP Fit Center 639 is at 3.433299 -1.106970 3.320055 ESP Fit Center 640 is at 5.237505 -2.229130 3.058893 ESP Fit Center 641 is at 5.177355 -1.810778 3.058893 ESP Fit Center 642 is at 5.001779 -1.426319 3.058893 ESP Fit Center 643 is at 4.724999 -1.106899 3.058893 ESP Fit Center 644 is at 4.369441 -0.878395 3.058893 ESP Fit Center 645 is at 3.963908 -0.759320 3.058893 ESP Fit Center 646 is at 4.744471 -0.792129 2.740666 ESP Fit Center 647 is at 4.371751 -0.596511 2.740666 ESP Fit Center 648 is at 5.447929 -2.646995 2.740666 ESP Fit Center 649 is at 1.913994 -2.848622 2.377604 ESP Fit Center 650 is at 2.090152 -3.229380 2.377604 ESP Fit Center 651 is at 5.008605 -3.707836 2.377604 ESP Fit Center 652 is at 5.297118 -3.403257 2.377604 ESP Fit Center 653 is at 5.513411 -3.043776 2.377604 ESP Fit Center 654 is at 1.787389 -2.845713 1.983658 ESP Fit Center 655 is at 1.951734 -3.228681 1.983658 ESP Fit Center 656 is at 2.189805 -3.570728 1.983658 ESP Fit Center 657 is at 2.491857 -3.857850 1.983658 ESP Fit Center 658 is at 2.845523 -4.078292 1.983658 ESP Fit Center 659 is at 3.236325 -4.223029 1.983658 ESP Fit Center 660 is at 3.648261 -4.286135 1.983658 ESP Fit Center 661 is at 4.064469 -4.265028 1.983658 ESP Fit Center 662 is at 4.467908 -4.160570 1.983658 ESP Fit Center 663 is at 4.842061 -3.977039 1.983658 ESP Fit Center 664 is at 5.171611 -3.721948 1.983658 ESP Fit Center 665 is at 5.443065 -3.405742 1.983658 ESP Fit Center 666 is at 1.812434 -3.032765 1.573969 ESP Fit Center 667 is at 2.006495 -3.395827 1.573969 ESP Fit Center 668 is at 4.556216 -4.169277 1.573969 ESP Fit Center 669 is at 4.919278 -3.975216 1.573969 ESP Fit Center 670 is at 5.237505 -3.714054 1.573969 ESP Fit Center 671 is at 5.498667 -3.395827 1.573969 ESP Fit Center 672 is at 1.787389 -2.845713 1.164279 ESP Fit Center 673 is at 5.171611 -3.721948 1.164279 ESP Fit Center 674 is at 5.443065 -3.405742 1.164279 ESP Fit Center 675 is at 5.297118 -3.403257 0.770333 ESP Fit Center 676 is at 5.602594 -1.824390 2.856470 ESP Fit Center 677 is at 5.490056 -1.404390 2.856470 ESP Fit Center 678 is at 5.182594 -1.096929 2.856470 ESP Fit Center 679 is at 5.490056 -2.244390 2.856470 ESP Fit Center 680 is at 5.950534 -1.824390 2.589487 ESP Fit Center 681 is at 5.870315 -1.395257 2.589487 ESP Fit Center 682 is at 5.640492 -1.024081 2.589487 ESP Fit Center 683 is at 5.292104 -0.760990 2.589487 ESP Fit Center 684 is at 4.872203 -0.641518 2.589487 ESP Fit Center 685 is at 5.640492 -2.624700 2.589487 ESP Fit Center 686 is at 5.870315 -2.253523 2.589487 ESP Fit Center 687 is at 6.217517 -1.824390 2.241548 ESP Fit Center 688 is at 6.152879 -1.395544 2.241548 ESP Fit Center 689 is at 5.964708 -1.004803 2.241548 ESP Fit Center 690 is at 5.669724 -0.686886 2.241548 ESP Fit Center 691 is at 5.294137 -0.470041 2.241548 ESP Fit Center 692 is at 4.871321 -0.373536 2.241548 ESP Fit Center 693 is at 5.669724 -2.961895 2.241548 ESP Fit Center 694 is at 5.964708 -2.643977 2.241548 ESP Fit Center 695 is at 6.152879 -2.253236 2.241548 ESP Fit Center 696 is at 6.385350 -1.824390 1.836364 ESP Fit Center 697 is at 6.330056 -1.404390 1.836364 ESP Fit Center 698 is at 6.167942 -1.013013 1.836364 ESP Fit Center 699 is at 5.910056 -0.676929 1.836364 ESP Fit Center 700 is at 5.573972 -0.419043 1.836364 ESP Fit Center 701 is at 5.182594 -0.256929 1.836364 ESP Fit Center 702 is at 4.762594 -0.201635 1.836364 ESP Fit Center 703 is at 5.910056 -2.971852 1.836364 ESP Fit Center 704 is at 6.167942 -2.635768 1.836364 ESP Fit Center 705 is at 6.330056 -2.244390 1.836364 ESP Fit Center 706 is at 6.442594 -1.824390 1.401548 ESP Fit Center 707 is at 6.389814 -1.406591 1.401548 ESP Fit Center 708 is at 6.234789 -1.015044 1.401548 ESP Fit Center 709 is at 5.987261 -0.674351 1.401548 ESP Fit Center 710 is at 5.662783 -0.405919 1.401548 ESP Fit Center 711 is at 5.281743 -0.226615 1.401548 ESP Fit Center 712 is at 4.868082 -0.147705 1.401548 ESP Fit Center 713 is at 5.662783 -3.242861 1.401548 ESP Fit Center 714 is at 5.987261 -2.974429 1.401548 ESP Fit Center 715 is at 6.234789 -2.633736 1.401548 ESP Fit Center 716 is at 6.389814 -2.242189 1.401548 ESP Fit Center 717 is at 6.385350 -1.824390 0.966732 ESP Fit Center 718 is at 6.330056 -1.404390 0.966732 ESP Fit Center 719 is at 6.167942 -1.013013 0.966732 ESP Fit Center 720 is at 5.910056 -0.676929 0.966732 ESP Fit Center 721 is at 5.573972 -3.229738 0.966732 ESP Fit Center 722 is at 5.910056 -2.971852 0.966732 ESP Fit Center 723 is at 6.167942 -2.635768 0.966732 ESP Fit Center 724 is at 6.330056 -2.244390 0.966732 ESP Fit Center 725 is at 6.217517 -1.824390 0.561548 ESP Fit Center 726 is at 6.152879 -1.395544 0.561548 ESP Fit Center 727 is at 5.669724 -2.961895 0.561548 ESP Fit Center 728 is at 5.964708 -2.643977 0.561548 ESP Fit Center 729 is at 6.152879 -2.253236 0.561548 ESP Fit Center 730 is at 5.950534 -1.824390 0.213608 ESP Fit Center 731 is at 5.292104 -2.887790 0.213608 ESP Fit Center 732 is at 5.640492 -2.624700 0.213608 ESP Fit Center 733 is at 5.870315 -2.253523 0.213608 ESP Fit Center 734 is at 3.677364 -2.638711 4.262113 ESP Fit Center 735 is at 4.112180 -2.638711 4.204869 ESP Fit Center 736 is at 3.894772 -2.262149 4.204869 ESP Fit Center 737 is at 3.459956 -2.262149 4.204869 ESP Fit Center 738 is at 3.242548 -2.638711 4.204869 ESP Fit Center 739 is at 3.459956 -3.015272 4.204869 ESP Fit Center 740 is at 3.894772 -3.015272 4.204869 ESP Fit Center 741 is at 4.517364 -2.638711 4.037036 ESP Fit Center 742 is at 4.404825 -2.218711 4.037036 ESP Fit Center 743 is at 4.097364 -1.911249 4.037036 ESP Fit Center 744 is at 3.677364 -1.798711 4.037036 ESP Fit Center 745 is at 3.257364 -1.911249 4.037036 ESP Fit Center 746 is at 2.949903 -2.218711 4.037036 ESP Fit Center 747 is at 2.837364 -2.638711 4.037036 ESP Fit Center 748 is at 2.949903 -3.058711 4.037036 ESP Fit Center 749 is at 3.257364 -3.366172 4.037036 ESP Fit Center 750 is at 3.677364 -3.478711 4.037036 ESP Fit Center 751 is at 4.097364 -3.366172 4.037036 ESP Fit Center 752 is at 4.404825 -3.058711 4.037036 ESP Fit Center 753 is at 4.865303 -2.638711 3.770053 ESP Fit Center 754 is at 4.785084 -2.209577 3.770053 ESP Fit Center 755 is at 4.555262 -1.838401 3.770053 ESP Fit Center 756 is at 4.206874 -1.575311 3.770053 ESP Fit Center 757 is at 3.786973 -1.455839 3.770053 ESP Fit Center 758 is at 3.352269 -1.496120 3.770053 ESP Fit Center 759 is at 2.961470 -1.690714 3.770053 ESP Fit Center 760 is at 2.667357 -2.013341 3.770053 ESP Fit Center 761 is at 2.509651 -2.420427 3.770053 ESP Fit Center 762 is at 2.509651 -2.856994 3.770053 ESP Fit Center 763 is at 2.667357 -3.264080 3.770053 ESP Fit Center 764 is at 2.961470 -3.586707 3.770053 ESP Fit Center 765 is at 3.352269 -3.781301 3.770053 ESP Fit Center 766 is at 3.786973 -3.821582 3.770053 ESP Fit Center 767 is at 4.206874 -3.702110 3.770053 ESP Fit Center 768 is at 4.555262 -3.439020 3.770053 ESP Fit Center 769 is at 4.785084 -3.067844 3.770053 ESP Fit Center 770 is at 5.132287 -2.638711 3.422113 ESP Fit Center 771 is at 5.067648 -2.209865 3.422113 ESP Fit Center 772 is at 4.879477 -1.819123 3.422113 ESP Fit Center 773 is at 4.584493 -1.501206 3.422113 ESP Fit Center 774 is at 4.208907 -1.284361 3.422113 ESP Fit Center 775 is at 3.786090 -1.187856 3.422113 ESP Fit Center 776 is at 3.353613 -1.220266 3.422113 ESP Fit Center 777 is at 2.949903 -1.378711 3.422113 ESP Fit Center 778 is at 2.610830 -1.649112 3.422113 ESP Fit Center 779 is at 2.366524 -2.007443 3.422113 ESP Fit Center 780 is at 2.238691 -2.421866 3.422113 ESP Fit Center 781 is at 2.238691 -2.855556 3.422113 ESP Fit Center 782 is at 2.366524 -3.269978 3.422113 ESP Fit Center 783 is at 2.610830 -3.628309 3.422113 ESP Fit Center 784 is at 2.949903 -3.898711 3.422113 ESP Fit Center 785 is at 3.353613 -4.057155 3.422113 ESP Fit Center 786 is at 3.786090 -4.089565 3.422113 ESP Fit Center 787 is at 4.208907 -3.993060 3.422113 ESP Fit Center 788 is at 4.584493 -3.776215 3.422113 ESP Fit Center 789 is at 4.879477 -3.458298 3.422113 ESP Fit Center 790 is at 5.067648 -3.067557 3.422113 ESP Fit Center 791 is at 5.300119 -2.638711 3.016929 ESP Fit Center 792 is at 2.109903 -2.218711 3.016929 ESP Fit Center 793 is at 2.054608 -2.638711 3.016929 ESP Fit Center 794 is at 2.109903 -3.058711 3.016929 ESP Fit Center 795 is at 2.272016 -3.450088 3.016929 ESP Fit Center 796 is at 2.529903 -3.786172 3.016929 ESP Fit Center 797 is at 2.865986 -4.044058 3.016929 ESP Fit Center 798 is at 3.257364 -4.206172 3.016929 ESP Fit Center 799 is at 3.677364 -4.261466 3.016929 ESP Fit Center 800 is at 4.097364 -4.206172 3.016929 ESP Fit Center 801 is at 4.488742 -4.044058 3.016929 ESP Fit Center 802 is at 4.824825 -3.786172 3.016929 ESP Fit Center 803 is at 5.082711 -3.450088 3.016929 ESP Fit Center 804 is at 5.244825 -3.058711 3.016929 ESP Fit Center 805 is at 2.010611 -2.849270 2.582113 ESP Fit Center 806 is at 2.115339 -3.257160 2.582113 ESP Fit Center 807 is at 2.318215 -3.626190 2.582113 ESP Fit Center 808 is at 2.606492 -3.933173 2.582113 ESP Fit Center 809 is at 2.962055 -4.158820 2.582113 ESP Fit Center 810 is at 3.362563 -4.288953 2.582113 ESP Fit Center 811 is at 3.782852 -4.315395 2.582113 ESP Fit Center 812 is at 4.196512 -4.236486 2.582113 ESP Fit Center 813 is at 4.577553 -4.057181 2.582113 ESP Fit Center 814 is at 4.902031 -3.788750 2.582113 ESP Fit Center 815 is at 5.149559 -3.448057 2.582113 ESP Fit Center 816 is at 3.257364 -4.206172 2.147297 ESP Fit Center 817 is at 3.677364 -4.261466 2.147297 ESP Fit Center 818 is at 2.484058 -3.995778 1.677422 ESP Fit Center 819 is at 2.823131 -4.266179 1.677422 ESP Fit Center 820 is at 3.226841 -4.424624 1.677422 ESP Fit Center 821 is at 3.659318 -4.457034 1.677422 ESP Fit Center 822 is at 4.082135 -4.360529 1.677422 ESP Fit Center 823 is at 1.983131 -3.426179 1.272238 ESP Fit Center 824 is at 2.145245 -3.817557 1.272238 ESP Fit Center 825 is at 2.403131 -4.153641 1.272238 ESP Fit Center 826 is at 2.739214 -4.411527 1.272238 ESP Fit Center 827 is at 3.130592 -4.573641 1.272238 ESP Fit Center 828 is at 3.550592 -4.628935 1.272238 ESP Fit Center 829 is at 3.970592 -4.573641 1.272238 ESP Fit Center 830 is at 4.361970 -4.411527 1.272238 ESP Fit Center 831 is at 4.698053 -4.153641 1.272238 ESP Fit Center 832 is at 1.883839 -3.216739 0.837422 ESP Fit Center 833 is at 1.988567 -3.624629 0.837422 ESP Fit Center 834 is at 2.191443 -3.993659 0.837422 ESP Fit Center 835 is at 2.479720 -4.300642 0.837422 ESP Fit Center 836 is at 2.835283 -4.526289 0.837422 ESP Fit Center 837 is at 3.235791 -4.656422 0.837422 ESP Fit Center 838 is at 3.656080 -4.682864 0.837422 ESP Fit Center 839 is at 4.069741 -4.603954 0.837422 ESP Fit Center 840 is at 4.450781 -4.424650 0.837422 ESP Fit Center 841 is at 4.775259 -4.156219 0.837422 ESP Fit Center 842 is at 5.022787 -3.815526 0.837422 ESP Fit Center 843 is at 1.927837 -3.006179 0.402606 ESP Fit Center 844 is at 1.983131 -3.426179 0.402606 ESP Fit Center 845 is at 2.145245 -3.817557 0.402606 ESP Fit Center 846 is at 2.403131 -4.153641 0.402606 ESP Fit Center 847 is at 2.739214 -4.411527 0.402606 ESP Fit Center 848 is at 3.130592 -4.573641 0.402606 ESP Fit Center 849 is at 3.550592 -4.628935 0.402606 ESP Fit Center 850 is at 3.970592 -4.573641 0.402606 ESP Fit Center 851 is at 4.361970 -4.411527 0.402606 ESP Fit Center 852 is at 4.698053 -4.153641 0.402606 ESP Fit Center 853 is at 4.955939 -3.817557 0.402606 ESP Fit Center 854 is at 5.118053 -3.426179 0.402606 ESP Fit Center 855 is at 2.111920 -3.223024 -0.002578 ESP Fit Center 856 is at 2.239752 -3.637447 -0.002578 ESP Fit Center 857 is at 2.484058 -3.995778 -0.002578 ESP Fit Center 858 is at 2.823131 -4.266179 -0.002578 ESP Fit Center 859 is at 3.226841 -4.424624 -0.002578 ESP Fit Center 860 is at 3.659318 -4.457034 -0.002578 ESP Fit Center 861 is at 4.082135 -4.360529 -0.002578 ESP Fit Center 862 is at 4.457721 -4.143684 -0.002578 ESP Fit Center 863 is at 2.834699 -3.954176 -0.350517 ESP Fit Center 864 is at 0.053194 1.469027 2.252068 ESP Fit Center 865 is at 0.452975 1.323518 2.252068 ESP Fit Center 866 is at 0.878413 1.323518 2.252068 ESP Fit Center 867 is at 1.278194 1.469027 2.252068 ESP Fit Center 868 is at 1.604098 1.742493 2.252068 ESP Fit Center 869 is at 0.138316 1.046007 2.007115 ESP Fit Center 870 is at 0.558224 0.958749 2.007115 ESP Fit Center 871 is at 0.986103 0.988017 2.007115 ESP Fit Center 872 is at 1.390218 1.131640 2.007115 ESP Fit Center 873 is at 1.740599 1.378966 2.007115 ESP Fit Center 874 is at 2.011259 1.711651 2.007115 ESP Fit Center 875 is at 2.182125 2.105024 2.007115 ESP Fit Center 876 is at 2.542503 2.529908 1.705135 ESP Fit Center 877 is at 2.495447 2.947537 1.705135 ESP Fit Center 878 is at 1.083323 0.700154 1.705135 ESP Fit Center 879 is at 1.480011 0.838961 1.705135 ESP Fit Center 880 is at 2.495447 2.112278 1.705135 ESP Fit Center 881 is at 2.787456 2.529908 1.355306 ESP Fit Center 882 is at 2.746687 2.943843 1.355306 ESP Fit Center 883 is at 2.625947 3.341871 1.355306 ESP Fit Center 884 is at 2.928741 2.952944 0.968255 ESP Fit Center 885 is at 2.812475 3.361575 0.968255 ESP Fit Center 886 is at 2.623104 3.741885 0.968255 ESP Fit Center 887 is at 2.367075 4.080921 0.968255 ESP Fit Center 888 is at 2.932965 3.355127 0.555744 ESP Fit Center 889 is at 2.755222 3.736297 0.555744 ESP Fit Center 890 is at 2.513990 4.080812 0.555744 ESP Fit Center 891 is at 2.216598 4.378204 0.555744 ESP Fit Center 892 is at 1.872084 4.619436 0.555744 ESP Fit Center 893 is at 1.490913 4.797178 0.555744 ESP Fit Center 894 is at -0.885210 4.378204 0.555744 ESP Fit Center 895 is at -1.182602 4.080812 0.555744 ESP Fit Center 896 is at 2.975744 3.346100 0.130306 ESP Fit Center 897 is at 2.804579 3.724760 0.130306 ESP Fit Center 898 is at 2.571882 4.069047 0.130306 ESP Fit Center 899 is at 2.284347 4.369055 0.130306 ESP Fit Center 900 is at 2.932965 3.355127 -0.295132 ESP Fit Center 901 is at 2.755222 3.736297 -0.295132 ESP Fit Center 902 is at 2.513990 4.080812 -0.295132 ESP Fit Center 903 is at 2.812475 3.361575 -0.707644 ESP Fit Center 904 is at 2.623104 3.741885 -0.707644 ESP Fit Center 905 is at 2.625947 3.341871 -1.094694 ESP Fit Center 906 is at 2.429875 3.708696 -1.094694 ESP Fit Center 907 is at 2.495447 2.947537 -1.444524 ESP Fit Center 908 is at 2.356640 3.344225 -1.444524 ESP Fit Center 909 is at 0.665694 0.653099 -1.444524 ESP Fit Center 910 is at 2.182125 2.954792 -1.746503 ESP Fit Center 911 is at 0.138316 1.046007 -1.746503 ESP Fit Center 912 is at 0.558224 0.958749 -1.746503 ESP Fit Center 913 is at 1.890694 2.529908 -1.991457 ESP Fit Center 914 is at -0.559306 2.529908 -1.991457 ESP Fit Center 915 is at -0.485429 2.110933 -1.991457 ESP Fit Center 916 is at -0.272710 1.742493 -1.991457 ESP Fit Center 917 is at 0.053194 1.469027 -1.991457 ESP Fit Center 918 is at 0.452975 1.323518 -1.991457 ESP Fit Center 919 is at 0.878413 1.323518 -1.991457 ESP Fit Center 920 is at 1.278194 1.469027 -1.991457 ESP Fit Center 921 is at 1.816818 2.110933 -1.991457 ESP Fit Center 922 is at 1.503643 2.529908 -2.171941 ESP Fit Center 923 is at -0.059991 2.110933 -2.171941 ESP Fit Center 924 is at 0.246719 1.804222 -2.171941 ESP Fit Center 925 is at 0.665694 1.691958 -2.171941 ESP Fit Center 926 is at 1.084669 1.804222 -2.171941 ESP Fit Center 927 is at 1.391379 2.110933 -2.171941 ESP Fit Center 928 is at 1.091132 2.529908 -2.282473 ESP Fit Center 929 is at 0.452975 2.161468 -2.282473 ESP Fit Center 930 is at 0.878413 2.161468 -2.282473 ESP Fit Center 931 is at -0.915981 1.454450 2.141479 ESP Fit Center 932 is at -0.506291 1.454450 2.101128 ESP Fit Center 933 is at -0.711136 1.809252 2.101128 ESP Fit Center 934 is at -1.120826 1.809252 2.101128 ESP Fit Center 935 is at -1.325670 1.454450 2.101128 ESP Fit Center 936 is at -1.317798 2.150419 1.981626 ESP Fit Center 937 is at -1.611949 1.856268 1.981626 ESP Fit Center 938 is at -1.719616 1.454450 1.981626 ESP Fit Center 939 is at -1.619073 2.385495 1.787565 ESP Fit Center 940 is at -1.907927 2.068637 1.787565 ESP Fit Center 941 is at -2.062813 1.668830 1.787565 ESP Fit Center 942 is at -2.062813 1.240070 1.787565 ESP Fit Center 943 is at -1.532841 2.805185 1.526403 ESP Fit Center 944 is at 0.333217 0.651640 -1.443446 ESP Fit Center 945 is at -1.619073 0.523406 -1.704608 ESP Fit Center 946 is at -0.395939 0.410065 -1.704608 ESP Fit Center 947 is at -0.053781 0.668451 -1.704608 ESP Fit Center 948 is at -1.317798 0.758482 -1.898668 ESP Fit Center 949 is at -0.915981 0.650815 -1.898668 ESP Fit Center 950 is at -0.514163 0.758482 -1.898668 ESP Fit Center 951 is at -0.220012 1.052633 -1.898668 ESP Fit Center 952 is at -0.506291 1.454450 -2.018171 ESP Fit Center 953 is at -0.711136 1.809252 -2.018171 ESP Fit Center 954 is at -1.120826 1.099649 -2.018171 ESP Fit Center 955 is at -0.711136 1.099649 -2.018171 ESP Fit Center 956 is at -0.915981 1.454450 -2.058521 ESP Fit Center 957 is at 1.424460 4.864658 0.481321 ESP Fit Center 958 is at 1.075692 5.088797 0.481321 ESP Fit Center 959 is at 0.677904 5.205598 0.481321 ESP Fit Center 960 is at 0.263323 5.205598 0.481321 ESP Fit Center 961 is at -0.134465 5.088797 0.481321 ESP Fit Center 962 is at -0.483233 4.864658 0.481321 ESP Fit Center 963 is at -0.754726 4.551338 0.481321 ESP Fit Center 964 is at 1.707972 4.925817 0.149825 ESP Fit Center 965 is at 1.380131 5.197031 0.149825 ESP Fit Center 966 is at 0.995142 5.378193 0.149825 ESP Fit Center 967 is at 0.577194 5.457920 0.149825 ESP Fit Center 968 is at 0.152550 5.431204 0.149825 ESP Fit Center 969 is at -0.252109 5.299722 0.149825 ESP Fit Center 970 is at -0.611357 5.071737 0.149825 ESP Fit Center 971 is at -0.902620 4.761572 0.149825 ESP Fit Center 972 is at -1.107599 4.388718 0.149825 ESP Fit Center 973 is at 2.150083 4.572650 -0.224502 ESP Fit Center 974 is at 1.928002 4.926089 -0.224502 ESP Fit Center 975 is at 1.632842 5.221249 -0.224502 ESP Fit Center 976 is at 1.279403 5.443330 -0.224502 ESP Fit Center 977 is at 0.885408 5.581195 -0.224502 ESP Fit Center 978 is at 0.470613 5.627931 -0.224502 ESP Fit Center 979 is at 0.055818 5.581195 -0.224502 ESP Fit Center 980 is at -0.338177 5.443330 -0.224502 ESP Fit Center 981 is at -0.691616 5.221249 -0.224502 ESP Fit Center 982 is at -0.986776 4.926089 -0.224502 ESP Fit Center 983 is at 2.374303 4.182894 -0.625300 ESP Fit Center 984 is at 2.239716 4.582334 -0.625300 ESP Fit Center 985 is at 2.022408 4.943504 -0.625300 ESP Fit Center 986 is at 1.732539 5.249514 -0.625300 ESP Fit Center 987 is at 1.383664 5.486057 -0.625300 ESP Fit Center 988 is at 0.992096 5.642072 -0.625300 ESP Fit Center 989 is at 0.576144 5.710264 -0.625300 ESP Fit Center 990 is at 0.155258 5.687444 -0.625300 ESP Fit Center 991 is at -0.250883 5.574680 -0.625300 ESP Fit Center 992 is at -0.623288 5.377244 -0.625300 ESP Fit Center 993 is at -0.944543 5.104367 -0.625300 ESP Fit Center 994 is at -1.199627 4.768810 -0.625300 ESP Fit Center 995 is at 2.374303 4.182894 -1.035051 ESP Fit Center 996 is at 2.239716 4.582334 -1.035051 ESP Fit Center 997 is at 2.022408 4.943504 -1.035051 ESP Fit Center 998 is at 1.732539 5.249514 -1.035051 ESP Fit Center 999 is at 1.383664 5.486057 -1.035051 ESP Fit Center 1000 is at 0.992096 5.642072 -1.035051 ESP Fit Center 1001 is at 0.576144 5.710264 -1.035051 ESP Fit Center 1002 is at 0.155258 5.687444 -1.035051 ESP Fit Center 1003 is at -0.250883 5.574680 -1.035051 ESP Fit Center 1004 is at -0.623288 5.377244 -1.035051 ESP Fit Center 1005 is at -0.944543 5.104367 -1.035051 ESP Fit Center 1006 is at -1.199627 4.768810 -1.035051 ESP Fit Center 1007 is at 2.334684 3.763860 -1.435849 ESP Fit Center 1008 is at 2.287948 4.178655 -1.435849 ESP Fit Center 1009 is at 2.150083 4.572650 -1.435849 ESP Fit Center 1010 is at 1.928002 4.926089 -1.435849 ESP Fit Center 1011 is at 1.632842 5.221249 -1.435849 ESP Fit Center 1012 is at 1.279403 5.443330 -1.435849 ESP Fit Center 1013 is at 0.885408 5.581195 -1.435849 ESP Fit Center 1014 is at 0.470613 5.627931 -1.435849 ESP Fit Center 1015 is at 0.055818 5.581195 -1.435849 ESP Fit Center 1016 is at -0.338177 5.443330 -1.435849 ESP Fit Center 1017 is at -0.691616 5.221249 -1.435849 ESP Fit Center 1018 is at -0.986776 4.926089 -1.435849 ESP Fit Center 1019 is at -1.208857 4.572650 -1.435849 ESP Fit Center 1020 is at 2.168023 3.763860 -1.810175 ESP Fit Center 1021 is at 2.114696 4.185989 -1.810175 ESP Fit Center 1022 is at 1.958065 4.581593 -1.810175 ESP Fit Center 1023 is at 1.707972 4.925817 -1.810175 ESP Fit Center 1024 is at 1.380131 5.197031 -1.810175 ESP Fit Center 1025 is at 0.995142 5.378193 -1.810175 ESP Fit Center 1026 is at 0.577194 5.457920 -1.810175 ESP Fit Center 1027 is at 0.152550 5.431204 -1.810175 ESP Fit Center 1028 is at -0.252109 5.299722 -1.810175 ESP Fit Center 1029 is at -0.611357 5.071737 -1.810175 ESP Fit Center 1030 is at -0.902620 4.761572 -1.810175 ESP Fit Center 1031 is at -1.107599 4.388718 -1.810175 ESP Fit Center 1032 is at 2.114696 3.341731 -1.810175 ESP Fit Center 1033 is at 1.927177 3.763860 -2.141671 ESP Fit Center 1034 is at 1.868176 4.174221 -2.141671 ESP Fit Center 1035 is at 1.695953 4.551338 -2.141671 ESP Fit Center 1036 is at 1.424460 4.864658 -2.141671 ESP Fit Center 1037 is at 1.075692 5.088797 -2.141671 ESP Fit Center 1038 is at 0.677904 5.205598 -2.141671 ESP Fit Center 1039 is at 0.263323 5.205598 -2.141671 ESP Fit Center 1040 is at -0.134465 5.088797 -2.141671 ESP Fit Center 1041 is at -0.483233 4.864658 -2.141671 ESP Fit Center 1042 is at -0.754726 4.551338 -2.141671 ESP Fit Center 1043 is at -0.926950 4.174221 -2.141671 ESP Fit Center 1044 is at -0.985951 3.763860 -2.141671 ESP Fit Center 1045 is at -0.926950 3.353499 -2.141671 ESP Fit Center 1046 is at -0.754726 2.976382 -2.141671 ESP Fit Center 1047 is at -0.483233 2.663063 -2.141671 ESP Fit Center 1048 is at 1.695953 2.976382 -2.141671 ESP Fit Center 1049 is at 1.868176 3.353499 -2.141671 ESP Fit Center 1050 is at 1.622672 3.763860 -2.415849 ESP Fit Center 1051 is at 1.544876 4.180032 -2.415849 ESP Fit Center 1052 is at 1.321995 4.539997 -2.415849 ESP Fit Center 1053 is at 0.984130 4.795141 -2.415849 ESP Fit Center 1054 is at 0.576912 4.911005 -2.415849 ESP Fit Center 1055 is at 0.155337 4.871940 -2.415849 ESP Fit Center 1056 is at -0.223658 4.683223 -2.415849 ESP Fit Center 1057 is at -0.508887 4.370341 -2.415849 ESP Fit Center 1058 is at -0.661830 3.975550 -2.415849 ESP Fit Center 1059 is at -0.661830 3.552170 -2.415849 ESP Fit Center 1060 is at -0.508887 3.157379 -2.415849 ESP Fit Center 1061 is at -0.223658 2.844497 -2.415849 ESP Fit Center 1062 is at 0.155337 2.655780 -2.415849 ESP Fit Center 1063 is at 0.576912 2.616715 -2.415849 ESP Fit Center 1064 is at 0.984130 2.732579 -2.415849 ESP Fit Center 1065 is at 1.321995 2.987723 -2.415849 ESP Fit Center 1066 is at 1.544876 3.347688 -2.415849 ESP Fit Center 1067 is at 1.267817 3.763860 -2.620725 ESP Fit Center 1068 is at 1.161012 4.162462 -2.620725 ESP Fit Center 1069 is at 0.869215 4.454259 -2.620725 ESP Fit Center 1070 is at 0.470613 4.561064 -2.620725 ESP Fit Center 1071 is at 0.072011 4.454259 -2.620725 ESP Fit Center 1072 is at -0.219786 4.162462 -2.620725 ESP Fit Center 1073 is at -0.326591 3.763860 -2.620725 ESP Fit Center 1074 is at -0.219786 3.365258 -2.620725 ESP Fit Center 1075 is at 0.072011 3.073461 -2.620725 ESP Fit Center 1076 is at 0.470613 2.966656 -2.620725 ESP Fit Center 1077 is at 0.869215 3.073461 -2.620725 ESP Fit Center 1078 is at 1.161012 3.365258 -2.620725 ESP Fit Center 1079 is at 0.878120 3.763860 -2.747345 ESP Fit Center 1080 is at 0.674367 4.116771 -2.747345 ESP Fit Center 1081 is at 0.266860 4.116771 -2.747345 ESP Fit Center 1082 is at 0.063106 3.763860 -2.747345 ESP Fit Center 1083 is at 0.266860 3.410949 -2.747345 ESP Fit Center 1084 is at 0.674367 3.410949 -2.747345 ESP Fit Center 1085 is at 0.470613 3.763860 -2.790175 ESP Fit Center 1086 is at 0.536571 3.297302 3.443919 ESP Fit Center 1087 is at 0.944078 3.297302 3.401088 ESP Fit Center 1088 is at 0.740325 3.650214 3.401088 ESP Fit Center 1089 is at 0.332818 3.650214 3.401088 ESP Fit Center 1090 is at 0.129065 3.297302 3.401088 ESP Fit Center 1091 is at 0.332818 2.944391 3.401088 ESP Fit Center 1092 is at 0.740325 2.944391 3.401088 ESP Fit Center 1093 is at 1.333775 3.297302 3.274468 ESP Fit Center 1094 is at 1.226970 3.695904 3.274468 ESP Fit Center 1095 is at 0.935173 3.987701 3.274468 ESP Fit Center 1096 is at 0.536571 4.094506 3.274468 ESP Fit Center 1097 is at 0.137970 3.987701 3.274468 ESP Fit Center 1098 is at -0.153827 3.695904 3.274468 ESP Fit Center 1099 is at -0.260632 3.297302 3.274468 ESP Fit Center 1100 is at -0.153827 2.898701 3.274468 ESP Fit Center 1101 is at 0.137970 2.606904 3.274468 ESP Fit Center 1102 is at 0.536571 2.500099 3.274468 ESP Fit Center 1103 is at 0.935173 2.606904 3.274468 ESP Fit Center 1104 is at 1.226970 2.898701 3.274468 ESP Fit Center 1105 is at 1.688631 3.297302 3.069592 ESP Fit Center 1106 is at 1.610835 3.713474 3.069592 ESP Fit Center 1107 is at 1.387953 4.073440 3.069592 ESP Fit Center 1108 is at 1.050088 4.328583 3.069592 ESP Fit Center 1109 is at 0.642870 4.444447 3.069592 ESP Fit Center 1110 is at 0.221295 4.405382 3.069592 ESP Fit Center 1111 is at -0.157699 4.216665 3.069592 ESP Fit Center 1112 is at -0.442929 3.903783 3.069592 ESP Fit Center 1113 is at -0.595872 3.508993 3.069592 ESP Fit Center 1114 is at -0.595872 3.085612 3.069592 ESP Fit Center 1115 is at -0.442929 2.690821 3.069592 ESP Fit Center 1116 is at -0.157699 2.377939 3.069592 ESP Fit Center 1117 is at 0.221295 2.189222 3.069592 ESP Fit Center 1118 is at 0.642870 2.150158 3.069592 ESP Fit Center 1119 is at 1.050088 2.266021 3.069592 ESP Fit Center 1120 is at 1.387953 2.521165 3.069592 ESP Fit Center 1121 is at 1.610835 2.881131 3.069592 ESP Fit Center 1122 is at 1.993135 3.297302 2.795415 ESP Fit Center 1123 is at 1.934134 3.707664 2.795415 ESP Fit Center 1124 is at 1.761911 4.084780 2.795415 ESP Fit Center 1125 is at 1.490418 4.398100 2.795415 ESP Fit Center 1126 is at 1.141650 4.622240 2.795415 ESP Fit Center 1127 is at 0.743862 4.739041 2.795415 ESP Fit Center 1128 is at 0.329281 4.739041 2.795415 ESP Fit Center 1129 is at -0.068507 4.622240 2.795415 ESP Fit Center 1130 is at -0.417275 4.398100 2.795415 ESP Fit Center 1131 is at -0.688768 4.084780 2.795415 ESP Fit Center 1132 is at -0.860991 3.707664 2.795415 ESP Fit Center 1133 is at 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1152 is at -0.186151 4.833165 2.463919 ESP Fit Center 1153 is at -0.545398 4.605179 2.463919 ESP Fit Center 1154 is at -0.836662 4.295015 2.463919 ESP Fit Center 1155 is at -1.041640 3.922161 2.463919 ESP Fit Center 1156 is at -1.147454 3.510044 2.463919 ESP Fit Center 1157 is at -1.147454 3.084561 2.463919 ESP Fit Center 1158 is at -1.041640 2.672444 2.463919 ESP Fit Center 1159 is at -0.836662 2.299590 2.463919 ESP Fit Center 1160 is at -0.545398 1.989426 2.463919 ESP Fit Center 1161 is at -0.186151 1.761440 2.463919 ESP Fit Center 1162 is at 0.218509 1.629958 2.463919 ESP Fit Center 1163 is at 0.643153 1.603242 2.463919 ESP Fit Center 1164 is at 1.061100 1.682970 2.463919 ESP Fit Center 1165 is at 1.446089 1.864132 2.463919 ESP Fit Center 1166 is at 1.773930 2.135345 2.463919 ESP Fit Center 1167 is at 2.024023 2.479569 2.463919 ESP Fit Center 1168 is at 2.180654 2.875174 2.463919 ESP Fit Center 1169 is at 2.400642 3.297302 2.089592 ESP Fit Center 1170 is at 2.353906 3.712097 2.089592 ESP Fit Center 1171 is at 2.216041 4.106092 2.089592 ESP Fit Center 1172 is at 1.993961 4.459532 2.089592 ESP Fit Center 1173 is at 1.698801 4.754692 2.089592 ESP Fit Center 1174 is at 1.345361 4.976772 2.089592 ESP Fit Center 1175 is at 0.951366 5.114637 2.089592 ESP Fit Center 1176 is at 0.536571 5.161373 2.089592 ESP Fit Center 1177 is at 0.121777 5.114637 2.089592 ESP Fit Center 1178 is at -0.272219 4.976772 2.089592 ESP Fit Center 1179 is at -0.625658 4.754692 2.089592 ESP Fit Center 1180 is at -0.920818 4.459532 2.089592 ESP Fit Center 1181 is at -1.142898 4.106092 2.089592 ESP Fit Center 1182 is at -1.280763 3.712097 2.089592 ESP Fit Center 1183 is at -1.327499 3.297302 2.089592 ESP Fit Center 1184 is at -1.280763 2.882508 2.089592 ESP Fit Center 1185 is at -1.142898 2.488512 2.089592 ESP Fit Center 1186 is at -0.920818 2.135073 2.089592 ESP Fit Center 1187 is at 2.216041 2.488512 2.089592 ESP Fit Center 1188 is at 2.353906 2.882508 2.089592 ESP Fit Center 1189 is at 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Center 1208 is at 1.449623 5.019500 1.279043 ESP Fit Center 1209 is at 1.058054 5.175515 1.279043 ESP Fit Center 1210 is at 0.642102 5.243707 1.279043 ESP Fit Center 1211 is at 0.221216 5.220887 1.279043 ESP Fit Center 1212 is at -0.184925 5.108122 1.279043 ESP Fit Center 1213 is at -0.557330 4.910686 1.279043 ESP Fit Center 1214 is at -0.878585 4.637809 1.279043 ESP Fit Center 1215 is at -1.133668 4.302252 1.279043 ESP Fit Center 1216 is at -1.310654 3.919705 1.279043 ESP Fit Center 1217 is at -1.401265 3.508055 1.279043 ESP Fit Center 1218 is at 1.993961 4.459532 0.878246 ESP Fit Center 1219 is at 1.698801 4.754692 0.878246 ESP Fit Center 1220 is at 1.345361 4.976772 0.878246 ESP Fit Center 1221 is at 0.951366 5.114637 0.878246 ESP Fit Center 1222 is at 0.536571 5.161373 0.878246 ESP Fit Center 1223 is at 0.121777 5.114637 0.878246 ESP Fit Center 1224 is at -0.272219 4.976772 0.878246 ESP Fit Center 1225 is at -0.625658 4.754692 0.878246 ESP Fit Center 1226 is at -0.920818 4.459532 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1245 is at -0.591912 -0.576896 2.294213 ESP Fit Center 1246 is at 0.094184 0.540532 2.100152 ESP Fit Center 1247 is at -0.131530 0.905071 2.100152 ESP Fit Center 1248 is at -0.473688 1.163457 2.100152 ESP Fit Center 1249 is at -1.313011 1.241232 2.100152 ESP Fit Center 1250 is at -1.696822 1.050117 2.100152 ESP Fit Center 1251 is at -1.985676 0.733259 2.100152 ESP Fit Center 1252 is at -2.140562 0.333452 2.100152 ESP Fit Center 1253 is at -1.313011 -1.003087 2.100152 ESP Fit Center 1254 is at -0.886080 -1.042648 2.100152 ESP Fit Center 1255 is at -2.242927 0.921883 1.838991 ESP Fit Center 1256 is at -0.474685 -1.750356 -0.449569 ESP Fit Center 1257 is at -0.783262 -1.614283 -0.812631 ESP Fit Center 1258 is at -0.374559 -1.513547 -0.812631 ESP Fit Center 1259 is at -0.001839 -1.317928 -0.812631 ESP Fit Center 1260 is at 0.313235 -1.038797 -0.812631 ESP Fit Center 1261 is at 0.491195 0.119072 -1.130858 ESP Fit Center 1262 is at -0.782403 -1.350738 -1.130858 ESP Fit Center 1263 is at 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0.806165 1.712743 ESP Fit Center 1300 is at -0.848922 -1.837772 -0.575816 ESP Fit Center 1301 is at -1.086495 -1.821514 -0.938878 ESP Fit Center 1302 is at -1.421041 -1.785876 -1.257105 ESP Fit Center 1303 is at -1.144262 -1.466455 -1.257105 ESP Fit Center 1304 is at -2.712742 -1.785804 -1.518267 ESP Fit Center 1305 is at -2.285810 -1.825365 -1.518267 ESP Fit Center 1306 is at -1.873418 -1.708030 -1.518267 ESP Fit Center 1307 is at -1.531260 -1.449644 -1.518267 ESP Fit Center 1308 is at -1.305547 -1.085105 -1.518267 ESP Fit Center 1309 is at -1.589824 -0.663645 -1.712328 ESP Fit Center 1310 is at -1.697491 -0.261827 -1.712328 ESP Fit Center 1311 is at -2.795277 -1.359613 -1.712328 ESP Fit Center 1312 is at -2.393460 -1.467280 -1.712328 ESP Fit Center 1313 is at -1.991642 -1.359613 -1.712328 ESP Fit Center 1314 is at -1.697491 -1.065462 -1.712328 ESP Fit Center 1315 is at -1.983770 -0.663645 -1.831830 ESP Fit Center 1316 is at -2.598304 -1.018446 -1.831830 ESP Fit Center 1317 is at 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0.060503 -2.140123 ESP Fit Center 1336 is at -3.437153 -0.743133 -2.140123 ESP Fit Center 1337 is at -3.035335 -0.635466 -2.140123 ESP Fit Center 1338 is at -2.741184 -0.341315 -2.140123 ESP Fit Center 1339 is at -3.027463 0.060503 -2.259625 ESP Fit Center 1340 is at -3.846842 0.060503 -2.259625 ESP Fit Center 1341 is at -3.641997 -0.294299 -2.259625 ESP Fit Center 1342 is at -3.232308 -0.294299 -2.259625 ESP Fit Center 1343 is at -3.437153 0.060503 -2.299976 ESP Fit Center 1344 is at -3.280912 1.508021 1.590971 ESP Fit Center 1345 is at -2.871222 1.508021 1.550620 ESP Fit Center 1346 is at -3.076067 1.862823 1.550620 ESP Fit Center 1347 is at -3.485757 1.862823 1.550620 ESP Fit Center 1348 is at -3.690602 1.508021 1.550620 ESP Fit Center 1349 is at -3.280912 2.311656 1.431118 ESP Fit Center 1350 is at -3.682730 2.203990 1.431118 ESP Fit Center 1351 is at -3.976881 1.909839 1.431118 ESP Fit Center 1352 is at -4.084547 1.508021 1.431118 ESP Fit Center 1353 is at -2.584944 1.106204 1.431118 ESP Fit Center 1354 is at -3.600194 2.630181 1.237057 ESP Fit Center 1355 is at -3.984004 2.439066 1.237057 ESP Fit Center 1356 is at -4.272858 2.122208 1.237057 ESP Fit Center 1357 is at -4.427744 1.722401 1.237057 ESP Fit Center 1358 is at -4.427744 1.293641 1.237057 ESP Fit Center 1359 is at -3.492239 2.977831 0.975895 ESP Fit Center 1360 is at -3.897772 2.858756 0.975895 ESP Fit Center 1361 is at -4.253331 2.630252 0.975895 ESP Fit Center 1362 is at -4.530110 2.310832 0.975895 ESP Fit Center 1363 is at -4.705686 1.926373 0.975895 ESP Fit Center 1364 is at -4.765836 1.508021 0.975895 ESP Fit Center 1365 is at -3.900083 3.140640 0.657669 ESP Fit Center 1366 is at -4.272802 2.945022 0.657669 ESP Fit Center 1367 is at -4.976260 1.925887 0.657669 ESP Fit Center 1368 is at -5.026998 1.508021 0.657669 ESP Fit Center 1369 is at -3.999035 3.310373 0.294606 ESP Fit Center 1370 is at -2.308494 0.385790 -1.993953 ESP Fit Center 1371 is at -2.031714 0.705211 -1.993953 ESP Fit Center 1372 is at -3.173263 2.669742 -2.255115 ESP Fit Center 1373 is at -4.272858 0.893834 -2.255115 ESP Fit Center 1374 is at -3.984004 0.576976 -2.255115 ESP Fit Center 1375 is at -2.760870 0.463636 -2.255115 ESP Fit Center 1376 is at -2.418712 0.722022 -2.255115 ESP Fit Center 1377 is at -2.192999 1.086561 -2.255115 ESP Fit Center 1378 is at -2.477277 1.508021 -2.449176 ESP Fit Center 1379 is at -2.584944 1.909839 -2.449176 ESP Fit Center 1380 is at -2.879095 2.203990 -2.449176 ESP Fit Center 1381 is at -3.280912 2.311656 -2.449176 ESP Fit Center 1382 is at -3.682730 2.203990 -2.449176 ESP Fit Center 1383 is at -4.084547 1.508021 -2.449176 ESP Fit Center 1384 is at -3.976881 1.106204 -2.449176 ESP Fit Center 1385 is at -3.682730 0.812053 -2.449176 ESP Fit Center 1386 is at -3.280912 0.704386 -2.449176 ESP Fit Center 1387 is at -2.879095 0.812053 -2.449176 ESP Fit Center 1388 is at -2.584944 1.106204 -2.449176 ESP Fit Center 1389 is at -2.871222 1.508021 -2.568678 ESP Fit Center 1390 is at 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1.353516 ESP Fit Center 1409 is at -2.002367 3.298797 1.353516 ESP Fit Center 1410 is at -2.429298 3.259236 1.353516 ESP Fit Center 1411 is at -2.813108 3.068121 1.353516 ESP Fit Center 1412 is at -3.101962 2.751263 1.353516 ESP Fit Center 1413 is at -1.493156 3.487811 1.092354 ESP Fit Center 1414 is at -1.898689 3.606886 1.092354 ESP Fit Center 1415 is at -2.321343 3.606886 1.092354 ESP Fit Center 1416 is at -2.726876 3.487811 1.092354 ESP Fit Center 1417 is at -3.082435 3.259307 1.092354 ESP Fit Center 1418 is at -3.359214 2.939887 1.092354 ESP Fit Center 1419 is at -3.101906 3.574077 0.774127 ESP Fit Center 1420 is at -3.416980 3.294945 0.774127 ESP Fit Center 1421 is at -3.518554 3.471314 0.411065 ESP Fit Center 1422 is at -1.898689 0.667266 -1.877495 ESP Fit Center 1423 is at -1.493156 0.786341 -1.877495 ESP Fit Center 1424 is at -0.943319 2.137076 -2.138657 ESP Fit Center 1425 is at -1.022103 2.558536 -2.138657 ESP Fit Center 1426 is at -1.247816 2.923075 -2.138657 ESP Fit Center 1427 is at -2.813108 3.068121 -2.138657 ESP Fit Center 1428 is at -2.002367 0.975355 -2.138657 ESP Fit Center 1429 is at -1.589974 1.092691 -2.138657 ESP Fit Center 1430 is at -1.247816 1.351077 -2.138657 ESP Fit Center 1431 is at -1.022103 1.715616 -2.138657 ESP Fit Center 1432 is at -1.306381 2.137076 -2.332717 ESP Fit Center 1433 is at -1.414048 2.538894 -2.332717 ESP Fit Center 1434 is at -1.708199 2.833044 -2.332717 ESP Fit Center 1435 is at -2.110016 2.940711 -2.332717 ESP Fit Center 1436 is at -2.511834 2.833044 -2.332717 ESP Fit Center 1437 is at -2.805985 2.538894 -2.332717 ESP Fit Center 1438 is at -2.110016 1.333441 -2.332717 ESP Fit Center 1439 is at -1.708199 1.441107 -2.332717 ESP Fit Center 1440 is at -1.414048 1.735258 -2.332717 ESP Fit Center 1441 is at -1.700326 2.137076 -2.452219 ESP Fit Center 1442 is at -1.905171 2.491878 -2.452219 ESP Fit Center 1443 is at -2.314861 2.491878 -2.452219 ESP Fit Center 1444 is at -2.519706 2.137076 -2.452219 ESP Fit Center 1445 is at 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1.761780 ESP Fit Center 1736 is at -6.529655 -0.510215 1.761780 ESP Fit Center 1737 is at -6.371949 -0.917301 1.761780 ESP Fit Center 1738 is at -6.077836 -1.239928 1.761780 ESP Fit Center 1739 is at -4.830400 1.062418 1.413840 ESP Fit Center 1740 is at -5.253216 1.158923 1.413840 ESP Fit Center 1741 is at -5.685694 1.126513 1.413840 ESP Fit Center 1742 is at -6.089404 0.968069 1.413840 ESP Fit Center 1743 is at -6.428477 0.697667 1.413840 ESP Fit Center 1744 is at -6.672783 0.339336 1.413840 ESP Fit Center 1745 is at -6.800615 -0.075087 1.413840 ESP Fit Center 1746 is at -6.800615 -0.508776 1.413840 ESP Fit Center 1747 is at -6.672783 -0.923199 1.413840 ESP Fit Center 1748 is at -6.428477 -1.281530 1.413840 ESP Fit Center 1749 is at -6.089404 -1.551931 1.413840 ESP Fit Center 1750 is at -4.941943 1.275530 1.008656 ESP Fit Center 1751 is at -5.361943 1.330824 1.008656 ESP Fit Center 1752 is at -5.781943 1.275530 1.008656 ESP Fit Center 1753 is at -6.173320 1.113416 1.008656 ESP Fit Center 1754 is at -6.509404 0.855530 1.008656 ESP Fit Center 1755 is at -6.767290 0.519446 1.008656 ESP Fit Center 1756 is at -6.929404 0.128069 1.008656 ESP Fit Center 1757 is at -6.984698 -0.291931 1.008656 ESP Fit Center 1758 is at -6.929404 -0.711931 1.008656 ESP Fit Center 1759 is at -6.767290 -1.103309 1.008656 ESP Fit Center 1760 is at -6.509404 -1.439393 1.008656 ESP Fit Center 1761 is at -5.256455 1.384753 0.573840 ESP Fit Center 1762 is at -5.676743 1.358311 0.573840 ESP Fit Center 1763 is at -6.077252 1.228178 0.573840 ESP Fit Center 1764 is at -6.432815 1.002531 0.573840 ESP Fit Center 1765 is at -6.721091 0.695548 0.573840 ESP Fit Center 1766 is at -6.923967 0.326518 0.573840 ESP Fit Center 1767 is at -7.028695 -0.081372 0.573840 ESP Fit Center 1768 is at -7.028695 -0.502491 0.573840 ESP Fit Center 1769 is at -6.923967 -0.910381 0.573840 ESP Fit Center 1770 is at -6.721091 -1.279411 0.573840 ESP Fit Center 1771 is at -5.781943 1.275530 0.139024 ESP Fit Center 1772 is at 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0.916322 -2.022226 ESP Fit Center 1809 is at -6.649375 0.557990 -2.022226 ESP Fit Center 1810 is at -6.777207 0.143568 -2.022226 ESP Fit Center 1811 is at -6.777207 -0.290122 -2.022226 ESP Fit Center 1812 is at -6.649375 -0.704544 -2.022226 ESP Fit Center 1813 is at -6.405069 -1.062876 -2.022226 ESP Fit Center 1814 is at -6.065996 -1.333277 -2.022226 ESP Fit Center 1815 is at -4.150596 -0.073277 -2.370165 ESP Fit Center 1816 is at -4.230814 0.355856 -2.370165 ESP Fit Center 1817 is at -4.460637 0.727033 -2.370165 ESP Fit Center 1818 is at -4.809025 0.990123 -2.370165 ESP Fit Center 1819 is at -5.228926 1.109595 -2.370165 ESP Fit Center 1820 is at -5.663630 1.069314 -2.370165 ESP Fit Center 1821 is at -6.054428 0.874719 -2.370165 ESP Fit Center 1822 is at -6.348541 0.552093 -2.370165 ESP Fit Center 1823 is at -6.506247 0.145006 -2.370165 ESP Fit Center 1824 is at -6.506247 -0.291560 -2.370165 ESP Fit Center 1825 is at -6.348541 -0.698646 -2.370165 ESP Fit Center 1826 is at -6.054428 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-7.140730 -1.818848 0.357907 ESP Fit Center 1863 is at -7.268562 -2.233271 0.357907 ESP Fit Center 1864 is at -7.268562 -2.666961 0.357907 ESP Fit Center 1865 is at -7.140730 -3.081383 0.357907 ESP Fit Center 1866 is at -6.896424 -3.439714 0.357907 ESP Fit Center 1867 is at -6.557351 -3.710116 0.357907 ESP Fit Center 1868 is at -6.153641 -3.868560 0.357907 ESP Fit Center 1869 is at -6.977351 -1.302654 -0.047277 ESP Fit Center 1870 is at -7.235237 -1.638738 -0.047277 ESP Fit Center 1871 is at -7.397351 -2.030116 -0.047277 ESP Fit Center 1872 is at -7.452645 -2.450116 -0.047277 ESP Fit Center 1873 is at -7.397351 -2.870116 -0.047277 ESP Fit Center 1874 is at -7.235237 -3.261493 -0.047277 ESP Fit Center 1875 is at -6.977351 -3.597577 -0.047277 ESP Fit Center 1876 is at -6.641268 -3.855463 -0.047277 ESP Fit Center 1877 is at -6.249890 -4.017577 -0.047277 ESP Fit Center 1878 is at -5.829890 -4.072871 -0.047277 ESP Fit Center 1879 is at -6.900762 -1.155653 -0.482093 ESP Fit Center 1880 is at 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1898 is at -6.249890 -4.017577 -0.916909 ESP Fit Center 1899 is at -5.829890 -4.072871 -0.916909 ESP Fit Center 1900 is at -6.896424 -1.460517 -1.322093 ESP Fit Center 1901 is at -7.140730 -1.818848 -1.322093 ESP Fit Center 1902 is at -7.268562 -2.233271 -1.322093 ESP Fit Center 1903 is at -7.268562 -2.666961 -1.322093 ESP Fit Center 1904 is at -7.140730 -3.081383 -1.322093 ESP Fit Center 1905 is at -6.896424 -3.439714 -1.322093 ESP Fit Center 1906 is at -6.557351 -3.710116 -1.322093 ESP Fit Center 1907 is at -6.153641 -3.868560 -1.322093 ESP Fit Center 1908 is at -5.721163 -3.900970 -1.322093 ESP Fit Center 1909 is at -6.545783 -1.502120 -1.670032 ESP Fit Center 1910 is at -6.839896 -1.824746 -1.670032 ESP Fit Center 1911 is at -6.997602 -2.231832 -1.670032 ESP Fit Center 1912 is at -6.997602 -2.668399 -1.670032 ESP Fit Center 1913 is at -6.839896 -3.075485 -1.670032 ESP Fit Center 1914 is at -6.545783 -3.398112 -1.670032 ESP Fit Center 1915 is at -6.154985 -3.592706 -1.670032 ESP Fit Center 1916 is at -5.720281 -3.632988 -1.670032 ESP Fit Center 1917 is at -6.557351 -2.030116 -1.937016 ESP Fit Center 1918 is at -6.669890 -2.450116 -1.937016 ESP Fit Center 1919 is at -6.557351 -2.870116 -1.937016 ESP Fit Center 1920 is at -6.249890 -3.177577 -1.937016 ESP Fit Center 1921 is at -5.829890 -3.290116 -1.937016 ESP Fit Center 1922 is at -6.264706 -2.450116 -2.104848 ESP Fit Center 1923 is at -6.047298 -2.826677 -2.104848 ESP Fit Center 1924 is at -4.368982 -4.051958 2.308178 ESP Fit Center 1925 is at -3.934166 -4.051958 2.308178 ESP Fit Center 1926 is at -4.879035 -4.095396 2.140345 ESP Fit Center 1927 is at -4.571574 -4.402857 2.140345 ESP Fit Center 1928 is at -4.151574 -4.515396 2.140345 ESP Fit Center 1929 is at -3.731574 -4.402857 2.140345 ESP Fit Center 1930 is at -3.424113 -4.095396 2.140345 ESP Fit Center 1931 is at -5.319287 -3.893679 1.873362 ESP Fit Center 1932 is at -5.161581 -4.300765 1.873362 ESP Fit Center 1933 is at -4.867468 -4.623392 1.873362 ESP Fit Center 1934 is at -4.476669 -4.817986 1.873362 ESP Fit Center 1935 is at -4.041965 -4.858268 1.873362 ESP Fit Center 1936 is at -3.622064 -4.738796 1.873362 ESP Fit Center 1937 is at -3.273676 -4.475705 1.873362 ESP Fit Center 1938 is at -3.043854 -4.104529 1.873362 ESP Fit Center 1939 is at -5.590247 -3.892241 1.525422 ESP Fit Center 1940 is at -5.462414 -4.306663 1.525422 ESP Fit Center 1941 is at -5.218108 -4.664995 1.525422 ESP Fit Center 1942 is at -4.879035 -4.935396 1.525422 ESP Fit Center 1943 is at -4.475325 -5.093841 1.525422 ESP Fit Center 1944 is at -4.042848 -5.126250 1.525422 ESP Fit Center 1945 is at -3.620031 -5.029745 1.525422 ESP Fit Center 1946 is at -3.244445 -4.812900 1.525422 ESP Fit Center 1947 is at -2.949461 -4.494983 1.525422 ESP Fit Center 1948 is at -5.719035 -4.095396 1.120238 ESP Fit Center 1949 is at -5.556922 -4.486774 1.120238 ESP Fit Center 1950 is at -5.299035 -4.822857 1.120238 ESP Fit Center 1951 is at -4.962952 -5.080743 1.120238 ESP Fit Center 1952 is at -4.571574 -5.242857 1.120238 ESP Fit Center 1953 is at -4.151574 -5.298151 1.120238 ESP Fit Center 1954 is at -3.731574 -5.242857 1.120238 ESP Fit Center 1955 is at -3.340196 -5.080743 1.120238 ESP Fit Center 1956 is at -3.004113 -4.822857 1.120238 ESP Fit Center 1957 is at -2.746227 -4.486774 1.120238 ESP Fit Center 1958 is at -5.818327 -3.885956 0.685422 ESP Fit Center 1959 is at -5.713599 -4.293845 0.685422 ESP Fit Center 1960 is at -5.510723 -4.662875 0.685422 ESP Fit Center 1961 is at -5.222446 -4.969858 0.685422 ESP Fit Center 1962 is at -4.866883 -5.195505 0.685422 ESP Fit Center 1963 is at -4.466375 -5.325638 0.685422 ESP Fit Center 1964 is at -4.046086 -5.352081 0.685422 ESP Fit Center 1965 is at -3.632426 -5.273171 0.685422 ESP Fit Center 1966 is at -3.251385 -5.093867 0.685422 ESP Fit Center 1967 is at -2.926907 -4.825435 0.685422 ESP Fit Center 1968 is at -2.679379 -4.484742 0.685422 ESP Fit Center 1969 is at -5.719035 -4.095396 0.250606 ESP Fit Center 1970 is at 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2.214983 ESP Fit Center 2043 is at -0.659610 -3.094261 2.214983 ESP Fit Center 2044 is at -0.427139 -2.665415 1.809799 ESP Fit Center 2045 is at -0.482433 -2.245415 1.809799 ESP Fit Center 2046 is at -0.644547 -1.854037 1.809799 ESP Fit Center 2047 is at -0.902433 -1.517954 1.809799 ESP Fit Center 2048 is at -2.861272 -4.070762 1.809799 ESP Fit Center 2049 is at -2.469894 -4.232876 1.809799 ESP Fit Center 2050 is at -2.049894 -4.288170 1.809799 ESP Fit Center 2051 is at -1.629894 -4.232876 1.809799 ESP Fit Center 2052 is at -1.238517 -4.070762 1.809799 ESP Fit Center 2053 is at -0.902433 -3.812876 1.809799 ESP Fit Center 2054 is at -0.644547 -3.476793 1.809799 ESP Fit Center 2055 is at -0.482433 -3.085415 1.809799 ESP Fit Center 2056 is at -0.369894 -2.665415 1.374983 ESP Fit Center 2057 is at -0.422675 -2.247616 1.374983 ESP Fit Center 2058 is at -0.577699 -1.856069 1.374983 ESP Fit Center 2059 is at -2.364695 -4.315657 1.374983 ESP Fit Center 2060 is at -1.944406 -4.342100 1.374983 ESP Fit Center 2061 is at -1.530746 -4.263190 1.374983 ESP Fit Center 2062 is at -1.149705 -4.083886 1.374983 ESP Fit Center 2063 is at -0.825227 -3.815454 1.374983 ESP Fit Center 2064 is at -0.577699 -3.474761 1.374983 ESP Fit Center 2065 is at -0.422675 -3.083214 1.374983 ESP Fit Center 2066 is at -0.427139 -2.665415 0.940167 ESP Fit Center 2067 is at -0.482433 -2.245415 0.940167 ESP Fit Center 2068 is at -2.049894 -4.288170 0.940167 ESP Fit Center 2069 is at -1.629894 -4.232876 0.940167 ESP Fit Center 2070 is at -1.238517 -4.070762 0.940167 ESP Fit Center 2071 is at -0.902433 -3.812876 0.940167 ESP Fit Center 2072 is at -0.644547 -3.476793 0.940167 ESP Fit Center 2073 is at -0.482433 -3.085415 0.940167 ESP Fit Center 2074 is at -1.142765 -3.802919 0.534983 ESP Fit Center 2075 is at -0.847781 -3.485002 0.534983 ESP Fit Center 2076 is at -0.659610 -3.094261 0.534983 ESP Fit Center 2077 is at -3.865220 -3.966552 -0.965764 ESP Fit Center 2078 is at -4.600021 -4.049334 -1.400580 ESP Fit 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2.373643 ESP Fit Center 2187 is at -5.198899 -0.991353 2.373643 ESP Fit Center 2188 is at -5.537971 -1.261754 2.373643 ESP Fit Center 2189 is at -5.782277 -1.620086 2.373643 ESP Fit Center 2190 is at -5.910110 -2.034508 2.373643 ESP Fit Center 2191 is at -5.910110 -2.468198 2.373643 ESP Fit Center 2192 is at -5.782277 -2.882620 2.373643 ESP Fit Center 2193 is at -5.537971 -3.240952 2.373643 ESP Fit Center 2194 is at -5.198899 -3.511353 2.373643 ESP Fit Center 2195 is at -4.795188 -3.669798 2.373643 ESP Fit Center 2196 is at -3.660060 -0.846005 1.968459 ESP Fit Center 2197 is at -4.051437 -0.683892 1.968459 ESP Fit Center 2198 is at -4.471437 -0.628597 1.968459 ESP Fit Center 2199 is at -5.876785 -1.439975 1.968459 ESP Fit Center 2200 is at -6.038899 -1.831353 1.968459 ESP Fit Center 2201 is at -6.094193 -2.251353 1.968459 ESP Fit Center 2202 is at -6.038899 -2.671353 1.968459 ESP Fit Center 2203 is at -5.876785 -3.062731 1.968459 ESP Fit Center 2204 is at -5.618899 -3.398814 1.968459 ESP Fit Center 2205 is at -6.033462 -1.632904 1.533643 ESP Fit Center 2206 is at -6.138190 -2.040793 1.533643 ESP Fit Center 2207 is at -6.138190 -2.461913 1.533643 ESP Fit Center 2208 is at -6.033462 -2.869802 1.533643 ESP Fit Center 2209 is at 2.056126 -3.713287 -0.296038 ESP Fit Center 2210 is at 1.740736 -3.729858 -0.638728 ESP Fit Center 2211 is at 2.045547 -4.019603 -0.638728 ESP Fit Center 2212 is at 2.402444 -4.242058 -0.638728 ESP Fit Center 2213 is at 2.796814 -4.388117 -0.638728 ESP Fit Center 2214 is at 1.545030 -3.770117 -1.017880 ESP Fit Center 2215 is at 1.840903 -4.080420 -1.017880 ESP Fit Center 2216 is at 2.190154 -4.329120 -1.017880 ESP Fit Center 2217 is at 2.580162 -4.507231 -1.017880 ESP Fit Center 2218 is at 2.996828 -4.608313 -1.017880 ESP Fit Center 2219 is at 1.405643 -3.765259 -1.421973 ESP Fit Center 2220 is at 3.211746 -4.737165 -1.421973 ESP Fit Center 2221 is at 5.717786 -2.376006 -1.838728 ESP Fit Center 2222 is at 3.734541 -4.739545 -1.838728 ESP Fit Center 2223 is at 4.138634 -4.631268 -1.838728 ESP Fit Center 2224 is at 4.437792 -4.457328 -2.255484 ESP Fit Center 2225 is at 4.791428 -4.223895 -2.255484 ESP Fit Center 2226 is at 5.097699 -3.931070 -2.255484 ESP Fit Center 2227 is at 5.346762 -3.588263 -2.255484 ESP Fit Center 2228 is at 5.530613 -3.206494 -2.255484 ESP Fit Center 2229 is at 5.643341 -2.798032 -2.255484 ESP Fit Center 2230 is at 4.625966 -4.213088 -2.659577 ESP Fit Center 2231 is at 4.949996 -3.932315 -2.659577 ESP Fit Center 2232 is at 5.215033 -3.595293 -2.659577 ESP Fit Center 2233 is at 5.411499 -3.214202 -2.659577 ESP Fit Center 2234 is at 5.532292 -2.802817 -2.659577 ESP Fit Center 2235 is at 4.749776 -3.882460 -3.038728 ESP Fit Center 2236 is at 5.023710 -3.563365 -3.038728 ESP Fit Center 2237 is at 5.227804 -3.195659 -3.038728 ESP Fit Center 2238 is at 2.398532 -0.783813 -3.381419 ESP Fit Center 2239 is at 2.056126 -1.038725 -3.381419 ESP Fit Center 2240 is at 1.781736 -1.365730 -3.381419 ESP Fit Center 2241 is at 1.590154 -1.747200 -3.381419 ESP Fit Center 2242 is at 4.726163 -3.557775 -3.381419 ESP Fit Center 2243 is at 4.960735 -3.201126 -3.381419 ESP Fit Center 2244 is at 2.428146 -1.115675 -3.677235 ESP Fit Center 2245 is at 2.121103 -1.402433 -3.677235 ESP Fit Center 2246 is at 1.902813 -1.761397 -3.677235 ESP Fit Center 2247 is at 4.370754 -3.503460 -3.677235 ESP Fit Center 2248 is at 4.635890 -3.177563 -3.677235 ESP Fit Center 2249 is at 2.717786 -1.336776 -3.917189 ESP Fit Center 2250 is at 2.398532 -1.604661 -3.917189 ESP Fit Center 2251 is at 2.190154 -1.965582 -3.917189 ESP Fit Center 2252 is at 4.237039 -3.147351 -3.917189 ESP Fit Center 2253 is at 2.907361 -1.665131 -4.093991 ESP Fit Center 2254 is at 2.606910 -1.965582 -4.093991 ESP Fit Center 2255 is at 4.028661 -2.786430 -4.093991 ESP Fit Center 2256 is at 3.734541 -2.376006 -4.202267 ESP Fit Center 2257 is at 3.109408 -2.015085 -4.202267 ESP Fit Center 2258 is at 3.317786 -2.376006 -4.238728 ESP Fit Center 2259 is at 1.904339 -4.261663 -1.303700 ESP Fit Center 2260 is at 2.263775 -4.492659 -1.303700 ESP Fit Center 2261 is at 1.207768 -3.541178 -1.667743 ESP Fit Center 2262 is at 1.355646 -3.931101 -1.667743 ESP Fit Center 2263 is at 1.592542 -4.274305 -1.667743 ESP Fit Center 2264 is at 1.904689 -4.550842 -1.667743 ESP Fit Center 2265 is at 2.273945 -4.744643 -1.667743 ESP Fit Center 2266 is at 2.678850 -4.844443 -1.667743 ESP Fit Center 2267 is at 3.095873 -4.844443 -1.667743 ESP Fit Center 2268 is at 1.062431 -3.543724 -2.073560 ESP Fit Center 2269 is at 1.200872 -3.939366 -2.073560 ESP Fit Center 2270 is at 1.423881 -4.294282 -2.073560 ESP Fit Center 2271 is at 1.720275 -4.590676 -2.073560 ESP Fit Center 2272 is at 2.075191 -4.813684 -2.073560 ESP Fit Center 2273 is at 2.470833 -4.952125 -2.073560 ESP Fit Center 2274 is at 2.887361 -4.999057 -2.073560 ESP Fit Center 2275 is at 3.303890 -4.952125 -2.073560 ESP Fit Center 2276 is at 3.699532 -4.813684 -2.073560 ESP Fit Center 2277 is at 0.978617 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-2.928040 ESP Fit Center 2296 is at 2.470833 -4.952125 -2.928040 ESP Fit Center 2297 is at 2.887361 -4.999057 -2.928040 ESP Fit Center 2298 is at 3.303890 -4.952125 -2.928040 ESP Fit Center 2299 is at 3.699532 -4.813684 -2.928040 ESP Fit Center 2300 is at 4.054448 -4.590676 -2.928040 ESP Fit Center 2301 is at 4.350842 -4.294282 -2.928040 ESP Fit Center 2302 is at 1.355646 -2.323289 -3.333857 ESP Fit Center 2303 is at 1.207768 -2.713213 -3.333857 ESP Fit Center 2304 is at 1.157501 -3.127195 -3.333857 ESP Fit Center 2305 is at 1.207768 -3.541178 -3.333857 ESP Fit Center 2306 is at 1.355646 -3.931101 -3.333857 ESP Fit Center 2307 is at 1.592542 -4.274305 -3.333857 ESP Fit Center 2308 is at 1.904689 -4.550842 -3.333857 ESP Fit Center 2309 is at 2.273945 -4.744643 -3.333857 ESP Fit Center 2310 is at 2.678850 -4.844443 -3.333857 ESP Fit Center 2311 is at 3.095873 -4.844443 -3.333857 ESP Fit Center 2312 is at 3.500778 -4.744643 -3.333857 ESP Fit Center 2313 is at 3.870034 -4.550842 -3.333857 ESP Fit Center 2314 is at 4.182180 -4.274305 -3.333857 ESP Fit Center 2315 is at 4.419077 -3.931101 -3.333857 ESP Fit Center 2316 is at 1.624542 -2.315630 -3.697900 ESP Fit Center 2317 is at 1.447051 -2.704282 -3.697900 ESP Fit Center 2318 is at 1.386245 -3.127195 -3.697900 ESP Fit Center 2319 is at 1.447051 -3.550109 -3.697900 ESP Fit Center 2320 is at 1.624542 -3.938760 -3.697900 ESP Fit Center 2321 is at 1.904339 -4.261663 -3.697900 ESP Fit Center 2322 is at 2.263775 -4.492659 -3.697900 ESP Fit Center 2323 is at 2.673730 -4.613033 -3.697900 ESP Fit Center 2324 is at 3.100993 -4.613033 -3.697900 ESP Fit Center 2325 is at 3.510948 -4.492659 -3.697900 ESP Fit Center 2326 is at 3.870384 -4.261663 -3.697900 ESP Fit Center 2327 is at 4.150181 -3.938760 -3.697900 ESP Fit Center 2328 is at 4.327672 -3.550109 -3.697900 ESP Fit Center 2329 is at 4.084462 -3.127195 -4.001916 ESP Fit Center 2330 is at 2.288811 -2.090476 -4.001916 ESP Fit Center 2331 is at 1.970329 -2.357714 -4.001916 ESP Fit Center 2332 is at 1.762455 -2.717763 -4.001916 ESP Fit Center 2333 is at 1.690261 -3.127195 -4.001916 ESP Fit Center 2334 is at 1.762455 -3.536628 -4.001916 ESP Fit Center 2335 is at 1.970329 -3.896677 -4.001916 ESP Fit Center 2336 is at 2.288811 -4.163915 -4.001916 ESP Fit Center 2337 is at 2.679487 -4.306109 -4.001916 ESP Fit Center 2338 is at 3.095236 -4.306109 -4.001916 ESP Fit Center 2339 is at 3.485912 -4.163915 -4.001916 ESP Fit Center 2340 is at 3.804394 -3.896677 -4.001916 ESP Fit Center 2341 is at 4.012268 -3.536628 -4.001916 ESP Fit Center 2342 is at 3.720418 -3.127195 -4.230660 ESP Fit Center 2343 is at 3.608810 -2.710667 -4.230660 ESP Fit Center 2344 is at 2.887361 -2.294139 -4.230660 ESP Fit Center 2345 is at 2.470833 -2.405747 -4.230660 ESP Fit Center 2346 is at 2.165913 -2.710667 -4.230660 ESP Fit Center 2347 is at 2.054305 -3.127195 -4.230660 ESP Fit Center 2348 is at 2.165913 -3.543724 -4.230660 ESP Fit Center 2349 is at 2.470833 -3.848644 -4.230660 ESP Fit Center 2350 is at 2.887361 -3.960252 -4.230660 ESP Fit Center 2351 is at 3.303890 -3.848644 -4.230660 ESP Fit Center 2352 is at 3.608810 -3.543724 -4.230660 ESP Fit Center 2353 is at 3.314602 -3.127195 -4.372662 ESP Fit Center 2354 is at 3.100982 -2.757194 -4.372662 ESP Fit Center 2355 is at 2.673741 -2.757194 -4.372662 ESP Fit Center 2356 is at 2.460121 -3.127195 -4.372662 ESP Fit Center 2357 is at 2.673741 -3.497196 -4.372662 ESP Fit Center 2358 is at 3.100982 -3.497196 -4.372662 ESP Fit Center 2359 is at 2.887361 -3.127195 -4.420800 ESP Fit Center 2360 is at 5.363439 -3.280891 0.125669 ESP Fit Center 2361 is at 5.652988 -2.857977 -0.238374 ESP Fit Center 2362 is at 4.131640 -4.575225 -0.238374 ESP Fit Center 2363 is at 4.536545 -4.475425 -0.238374 ESP Fit Center 2364 is at 4.905801 -4.281624 -0.238374 ESP Fit Center 2365 is at 5.217947 -4.005087 -0.238374 ESP Fit Center 2366 is at 5.454843 -3.661884 -0.238374 ESP Fit Center 2367 is at 5.602722 -3.271960 -0.238374 ESP Fit Center 2368 is at 5.794990 -2.857977 -0.644191 ESP Fit Center 2369 is at 3.110958 -4.544466 -0.644191 ESP Fit Center 2370 is at 3.506600 -4.682907 -0.644191 ESP Fit Center 2371 is at 3.923128 -4.729839 -0.644191 ESP Fit Center 2372 is at 4.339656 -4.682907 -0.644191 ESP Fit Center 2373 is at 4.735298 -4.544466 -0.644191 ESP Fit Center 2374 is at 5.090215 -4.321458 -0.644191 ESP Fit Center 2375 is at 5.386608 -4.025064 -0.644191 ESP Fit Center 2376 is at 5.609617 -3.670148 -0.644191 ESP Fit Center 2377 is at 5.748058 -3.274506 -0.644191 ESP Fit Center 2378 is at 5.843128 -2.857977 -1.071431 ESP Fit Center 2379 is at 5.798239 -2.445234 -1.071431 ESP Fit Center 2380 is at 3.612507 -4.752684 -1.071431 ESP Fit Center 2381 is at 4.027075 -4.775162 -1.071431 ESP Fit Center 2382 is at 4.436782 -4.707993 -1.071431 ESP Fit Center 2383 is at 4.822472 -4.554321 -1.071431 ESP Fit Center 2384 is at 5.166110 -4.321329 -1.071431 ESP Fit Center 2385 is at 5.451627 -4.019912 -1.071431 ESP Fit Center 2386 is at 5.665673 -3.664164 -1.071431 ESP Fit Center 2387 is at 5.798239 -3.270721 -1.071431 ESP Fit Center 2388 is at 5.794990 -2.857977 -1.498671 ESP Fit Center 2389 is at 5.748058 -2.441449 -1.498671 ESP Fit Center 2390 is at 3.923128 -4.729839 -1.498671 ESP Fit Center 2391 is at 4.339656 -4.682907 -1.498671 ESP Fit Center 2392 is at 4.735298 -4.544466 -1.498671 ESP Fit Center 2393 is at 5.090215 -4.321458 -1.498671 ESP Fit Center 2394 is at 5.386608 -4.025064 -1.498671 ESP Fit Center 2395 is at 5.609617 -3.670148 -1.498671 ESP Fit Center 2396 is at 5.748058 -3.274506 -1.498671 ESP Fit Center 2397 is at 4.536545 -4.475425 -1.904488 ESP Fit Center 2398 is at 4.905801 -4.281624 -1.904488 ESP Fit Center 2399 is at 5.217947 -4.005087 -1.904488 ESP Fit Center 2400 is at 5.454843 -3.661884 -1.904488 ESP Fit Center 2401 is at 5.602722 -3.271960 -1.904488 ESP Fit Center 2402 is at 5.837156 -1.695930 -1.986166 ESP Fit Center 2403 is at 5.790225 -2.112458 -1.986166 ESP Fit Center 2404 is at 5.885295 -1.695930 -2.413406 ESP Fit Center 2405 is at 5.840406 -1.283186 -2.413406 ESP Fit Center 2406 is at 5.707839 -0.889743 -2.413406 ESP Fit Center 2407 is at 5.707839 -2.502117 -2.413406 ESP Fit Center 2408 is at 5.840406 -2.108673 -2.413406 ESP Fit Center 2409 is at 5.837156 -1.695930 -2.840646 ESP Fit Center 2410 is at 5.790225 -1.279401 -2.840646 ESP Fit Center 2411 is at 5.651784 -0.883759 -2.840646 ESP Fit Center 2412 is at 5.428775 -0.528843 -2.840646 ESP Fit Center 2413 is at 5.132381 -0.232449 -2.840646 ESP Fit Center 2414 is at 4.777465 -0.009441 -2.840646 ESP Fit Center 2415 is at 4.381823 0.129000 -2.840646 ESP Fit Center 2416 is at 3.965295 0.175932 -2.840646 ESP Fit Center 2417 is at 5.651784 -2.508100 -2.840646 ESP Fit Center 2418 is at 5.790225 -2.112458 -2.840646 ESP Fit Center 2419 is at 5.695155 -1.695930 -3.246463 ESP Fit Center 2420 is at 5.644888 -1.281947 -3.246463 ESP Fit Center 2421 is at 5.497010 -0.892024 -3.246463 ESP Fit Center 2422 is at 5.260114 -0.548820 -3.246463 ESP Fit Center 2423 is at 4.947967 -0.272283 -3.246463 ESP Fit Center 2424 is at 4.578712 -0.078482 -3.246463 ESP Fit Center 2425 is at 4.173806 0.021318 -3.246463 ESP Fit Center 2426 is at 3.756783 0.021318 -3.246463 ESP Fit Center 2427 is at 3.351878 -0.078482 -3.246463 ESP Fit Center 2428 is at 2.982622 -0.272283 -3.246463 ESP Fit Center 2429 is at 5.260114 -2.843039 -3.246463 ESP Fit Center 2430 is at 5.497010 -2.499836 -3.246463 ESP Fit Center 2431 is at 5.644888 -2.109912 -3.246463 ESP Fit Center 2432 is at 5.466411 -1.695930 -3.610506 ESP Fit Center 2433 is at 5.405605 -1.273016 -3.610506 ESP Fit Center 2434 is at 5.228114 -0.884365 -3.610506 ESP Fit Center 2435 is at 4.948317 -0.561462 -3.610506 ESP Fit Center 2436 is at 4.588881 -0.330466 -3.610506 ESP Fit Center 2437 is at 4.178926 -0.210092 -3.610506 ESP Fit Center 2438 is at 3.751664 -0.210092 -3.610506 ESP Fit Center 2439 is at 3.341708 -0.330466 -3.610506 ESP Fit Center 2440 is at 2.982272 -0.561462 -3.610506 ESP Fit Center 2441 is at 4.948317 -2.830398 -3.610506 ESP Fit Center 2442 is at 5.228114 -2.507495 -3.610506 ESP Fit Center 2443 is at 5.405605 -2.118843 -3.610506 ESP Fit Center 2444 is at 5.162395 -1.695930 -3.914522 ESP Fit Center 2445 is at 5.090201 -1.286497 -3.914522 ESP Fit Center 2446 is at 4.882327 -0.926448 -3.914522 ESP Fit Center 2447 is at 4.563845 -0.659210 -3.914522 ESP Fit Center 2448 is at 4.173169 -0.517016 -3.914522 ESP Fit Center 2449 is at 3.757420 -0.517016 -3.914522 ESP Fit Center 2450 is at 3.366744 -0.659210 -3.914522 ESP Fit Center 2451 is at 3.048263 -0.926448 -3.914522 ESP Fit Center 2452 is at 4.563845 -2.732649 -3.914522 ESP Fit Center 2453 is at 4.882327 -2.465411 -3.914522 ESP Fit Center 2454 is at 5.090201 -2.105362 -3.914522 ESP Fit Center 2455 is at 4.798351 -1.695930 -4.143266 ESP Fit Center 2456 is at 4.686743 -1.279401 -4.143266 ESP Fit Center 2457 is at 4.381823 -0.974481 -4.143266 ESP Fit Center 2458 is at 3.965295 -0.862873 -4.143266 ESP Fit Center 2459 is at 3.548766 -0.974481 -4.143266 ESP Fit Center 2460 is at 3.243846 -1.279401 -4.143266 ESP Fit Center 2461 is at 3.132238 -1.695930 -4.143266 ESP Fit Center 2462 is at 4.381823 -2.417378 -4.143266 ESP Fit Center 2463 is at 4.686743 -2.112458 -4.143266 ESP Fit Center 2464 is at 4.392535 -1.695930 -4.285267 ESP Fit Center 2465 is at 4.178915 -1.325929 -4.285267 ESP Fit Center 2466 is at 3.751675 -1.325929 -4.285267 ESP Fit Center 2467 is at 3.538054 -1.695930 -4.285267 ESP Fit Center 2468 is at 3.751675 -2.065931 -4.285267 ESP Fit Center 2469 is at 4.178915 -2.065931 -4.285267 ESP Fit Center 2470 is at 3.965295 -1.695930 -4.333406 ESP Fit Center 2471 is at 1.230678 -2.731846 0.481902 ESP Fit Center 2472 is at 1.592020 -2.964067 0.481902 ESP Fit Center 2473 is at 0.539159 -2.202742 0.176424 ESP Fit Center 2474 is at 0.725431 -2.573640 0.176424 ESP Fit Center 2475 is at 0.992217 -2.891584 0.176424 ESP Fit Center 2476 is at 1.325135 -3.139432 0.176424 ESP Fit Center 2477 is at 1.706237 -3.303823 0.176424 ESP Fit Center 2478 is at 0.387104 -2.406935 -0.175024 ESP Fit Center 2479 is at 0.596701 -2.769968 -0.175024 ESP Fit Center 2480 is at 0.877196 -3.081489 -0.175024 ESP Fit Center 2481 is at 1.216331 -3.327885 -0.175024 ESP Fit Center 2482 is at 1.599284 -3.498387 -0.175024 ESP Fit Center 2483 is at 2.009317 -3.585542 -0.175024 ESP Fit Center 2484 is at 0.105823 -2.011681 -0.560473 ESP Fit Center 2485 is at 0.228426 -2.415848 -0.560473 ESP Fit Center 2486 is at 0.427522 -2.788331 -0.560473 ESP Fit Center 2487 is at 0.695460 -3.114815 -0.560473 ESP Fit Center 2488 is at 1.021944 -3.382753 -0.560473 ESP Fit Center 2489 is at 1.394427 -3.581849 -0.560473 ESP Fit Center 2490 is at -0.001431 -1.803378 -0.966797 ESP Fit Center 2491 is at 0.078818 -2.219750 -0.966797 ESP Fit Center 2492 is at 0.236416 -2.613410 -0.966797 ESP Fit Center 2493 is at 0.465666 -2.970130 -0.966797 ESP Fit Center 2494 is at 0.758284 -3.277018 -0.966797 ESP Fit Center 2495 is at 1.103692 -3.522982 -0.966797 ESP Fit Center 2496 is at 1.489407 -3.699133 -0.966797 ESP Fit Center 2497 is at -0.001431 -1.379343 -1.380159 ESP Fit Center 2498 is at -0.001431 -1.803378 -1.380159 ESP Fit Center 2499 is at 0.078818 -2.219750 -1.380159 ESP Fit Center 2500 is at 0.236416 -2.613410 -1.380159 ESP Fit Center 2501 is at 0.465666 -2.970130 -1.380159 ESP Fit Center 2502 is at 0.758284 -3.277018 -1.380159 ESP Fit Center 2503 is at 1.103692 -3.522982 -1.380159 ESP Fit Center 2504 is at 0.427522 -0.394390 -1.786483 ESP Fit Center 2505 is at 0.228426 -0.766873 -1.786483 ESP Fit Center 2506 is at 0.105823 -1.171041 -1.786483 ESP Fit Center 2507 is at 0.064425 -1.591361 -1.786483 ESP Fit Center 2508 is at 0.105823 -2.011681 -1.786483 ESP Fit Center 2509 is at 0.228426 -2.415848 -1.786483 ESP Fit Center 2510 is at 0.427522 -2.788331 -1.786483 ESP Fit Center 2511 is at 0.695460 -3.114815 -1.786483 ESP Fit Center 2512 is at 1.021944 -3.382753 -1.786483 ESP Fit Center 2513 is at 0.596701 -0.412754 -2.171932 ESP Fit Center 2514 is at 0.387104 -0.775786 -2.171932 ESP Fit Center 2515 is at 0.257566 -1.174463 -2.171932 ESP Fit Center 2516 is at 0.213748 -1.591361 -2.171932 ESP Fit Center 2517 is at 0.257566 -2.008258 -2.171932 ESP Fit Center 2518 is at 0.387104 -2.406935 -2.171932 ESP Fit Center 2519 is at 0.596701 -2.769968 -2.171932 ESP Fit Center 2520 is at 0.877196 -3.081489 -2.171932 ESP Fit Center 2521 is at 0.992217 -0.291138 -2.523379 ESP Fit Center 2522 is at 0.725431 -0.609081 -2.523379 ESP Fit Center 2523 is at 0.539159 -0.979980 -2.523379 ESP Fit Center 2524 is at 0.443442 -1.383838 -2.523379 ESP Fit Center 2525 is at 0.443442 -1.798884 -2.523379 ESP Fit Center 2526 is at 0.539159 -2.202742 -2.523379 ESP Fit Center 2527 is at 0.725431 -2.573640 -2.523379 ESP Fit Center 2528 is at 1.592020 -0.218655 -2.828858 ESP Fit Center 2529 is at 1.230678 -0.450875 -2.828858 ESP Fit Center 2530 is at 0.949397 -0.775491 -2.828858 ESP Fit Center 2531 is at 0.770964 -1.166204 -2.828858 ESP Fit Center 2532 is at 0.709836 -1.591361 -2.828858 ESP Fit Center 2533 is at 0.770964 -2.016517 -2.828858 ESP Fit Center 2534 is at 0.949397 -2.407230 -2.828858 ESP Fit Center 2535 is at 2.327718 -0.417183 -3.077964 ESP Fit Center 2536 is at 1.896209 -0.457168 -3.077964 ESP Fit Center 2537 is at 1.508283 -0.650332 -3.077964 ESP Fit Center 2538 is at 1.216331 -0.970588 -3.077964 ESP Fit Center 2539 is at 1.059784 -1.374682 -3.077964 ESP Fit Center 2540 is at 1.059784 -1.808040 -3.077964 ESP Fit Center 2541 is at 1.216331 -2.212134 -3.077964 ESP Fit Center 2542 is at 2.218914 -0.782179 -3.262216 ESP Fit Center 2543 is at 1.814324 -0.890589 -3.262216 ESP Fit Center 2544 is at 1.518143 -1.186770 -3.262216 ESP Fit Center 2545 is at 1.409733 -1.591361 -3.262216 ESP Fit Center 2546 is at 4.174347 0.414462 2.313853 ESP Fit Center 2547 is at 3.906743 0.743391 2.313853 ESP Fit Center 2548 is at 3.560319 0.987924 2.313853 ESP Fit Center 2549 is at 3.160767 1.129925 2.313853 ESP Fit Center 2550 is at 2.737721 1.158862 2.313853 ESP Fit Center 2551 is at 2.322554 1.072589 2.313853 ESP Fit Center 2552 is at 1.946060 0.877505 2.313853 ESP Fit Center 2553 is at 4.682690 0.025120 2.067601 ESP Fit Center 2554 is at 4.543203 0.423750 2.067601 ESP Fit Center 2555 is at 4.318510 0.781347 2.067601 ESP Fit Center 2556 is at 4.019878 1.079979 2.067601 ESP Fit Center 2557 is at 3.662281 1.304672 2.067601 ESP Fit Center 2558 is at 3.263651 1.444159 2.067601 ESP Fit Center 2559 is at 1.144751 0.423750 2.067601 ESP Fit Center 2560 is at 4.864624 0.414391 1.777041 ESP Fit Center 2561 is at 4.675015 0.782182 1.777041 ESP Fit Center 2562 is at 4.419227 1.107444 1.777041 ESP Fit Center 2563 is at 4.106505 1.378418 1.777041 ESP Fit Center 2564 is at 3.748152 1.585313 1.777041 ESP Fit Center 2565 is at 5.128390 0.412580 1.448088 ESP Fit Center 2566 is at 4.959125 0.787038 1.448088 ESP Fit Center 2567 is at 4.729010 1.127504 1.448088 ESP Fit Center 2568 is at 4.444667 1.424182 1.448088 ESP Fit Center 2569 is at 4.114274 1.668539 1.448088 ESP Fit Center 2570 is at 5.178183 0.794783 1.087438 ESP Fit Center 2571 is at 4.963391 1.145291 1.087438 ESP Fit Center 2572 is at 4.696413 1.457882 1.087438 ESP Fit Center 2573 is at 4.383822 1.724860 1.087438 ESP Fit Center 2574 is at 5.127156 1.162091 0.702432 ESP Fit Center 2575 is at 4.869648 1.484994 0.702432 ESP Fit Center 2576 is at 4.566891 1.765912 0.702432 ESP Fit Center 2577 is at 0.818306 -2.274102 0.702432 ESP Fit Center 2578 is at 1.121063 -2.555020 0.702432 ESP Fit Center 2579 is at 4.967089 1.507762 0.300909 ESP Fit Center 2580 is at 4.667484 1.796617 0.300909 ESP Fit Center 2581 is at 5.020536 1.491445 -0.108957 ESP Fit Center 2582 is at 4.729976 1.782005 -0.108957 ESP Fit Center 2583 is at 4.667484 1.796617 -0.518824 ESP Fit Center 2584 is at 4.869648 1.484994 -0.920347 ESP Fit Center 2585 is at 4.696413 1.457882 -1.305353 ESP Fit Center 2586 is at 4.444667 1.424182 -1.666003 ESP Fit Center 2587 is at 0.499344 0.215941 -1.666003 ESP Fit Center 2588 is at 0.429895 -0.189085 -1.666003 ESP Fit Center 2589 is at 4.419227 1.107444 -1.994956 ESP Fit Center 2590 is at 4.106505 1.378418 -1.994956 ESP Fit Center 2591 is at 0.755584 0.218653 -1.994956 ESP Fit Center 2592 is at 0.677274 -0.187659 -1.994956 ESP Fit Center 2593 is at 4.318510 0.781347 -2.285516 ESP Fit Center 2594 is at 4.019878 1.079979 -2.285516 ESP Fit Center 2595 is at 3.662281 1.304672 -2.285516 ESP Fit Center 2596 is at 1.144751 0.423750 -2.285516 ESP Fit Center 2597 is at 1.005264 0.025120 -2.285516 ESP Fit Center 2598 is at 4.174347 0.414462 -2.531768 ESP Fit Center 2599 is at 3.906743 0.743391 -2.531768 ESP Fit Center 2600 is at 3.560319 0.987924 -2.531768 ESP Fit Center 2601 is at 3.160767 1.129925 -2.531768 ESP Fit Center 2602 is at 1.636159 0.588079 -2.531768 ESP Fit Center 2603 is at 1.415837 0.225775 -2.531768 ESP Fit Center 2604 is at 3.760469 0.374474 -2.728698 ESP Fit Center 2605 is at 3.442175 0.641555 -2.728698 ESP Fit Center 2606 is at 3.051729 0.783665 -2.728698 ESP Fit Center 2607 is at 2.636225 0.783665 -2.728698 ESP Fit Center 2608 is at 2.245779 0.641555 -2.728698 ESP Fit Center 2609 is at 1.927485 0.374474 -2.728698 ESP Fit Center 2610 is at 1.719733 0.014637 -2.728698 ESP Fit Center 2611 is at 3.249672 0.308130 -2.872297 ESP Fit Center 2612 is at 2.843977 0.416836 -2.872297 ESP Fit Center 2613 is at 2.438282 0.308130 -2.872297 ESP Fit Center 2614 is at 2.141293 0.011141 -2.872297 ESP Fit Center 2615 is at 3.048910 -0.039599 -2.959643 ESP Fit Center 2616 is at 2.639044 -0.039599 -2.959643 ESP Fit Center 2617 is at 2.586716 1.486281 2.159944 ESP Fit Center 2618 is at 3.089214 1.535784 2.051667 ESP Fit Center 2619 is at 2.788762 1.836235 2.051667 ESP Fit Center 2620 is at 3.297591 1.896705 1.874866 ESP Fit Center 2621 is at 2.978338 2.164590 1.874866 ESP Fit Center 2622 is at 3.696443 1.926917 1.634912 ESP Fit Center 2623 is at 3.431306 2.252813 1.634912 ESP Fit Center 2624 is at 3.088076 2.495092 1.634912 ESP Fit Center 2625 is at 4.021288 1.950480 1.339095 ESP Fit Center 2626 is at 3.786716 2.307129 1.339095 ESP Fit Center 2627 is at 3.476218 2.600069 1.339095 ESP Fit Center 2628 is at 4.288356 1.945013 0.996405 ESP Fit Center 2629 is at 4.084263 2.312719 0.996405 ESP Fit Center 2630 is at 3.810329 2.631813 0.996405 ESP Fit Center 2631 is at 3.477769 2.889234 0.996405 ESP Fit Center 2632 is at 4.472051 1.963556 0.617253 ESP Fit Center 2633 is at 4.275585 2.344647 0.617253 ESP Fit Center 2634 is at 4.010548 2.681669 0.617253 ESP Fit Center 2635 is at 3.686519 2.962442 0.617253 ESP Fit Center 2636 is at 4.591165 1.955848 0.213161 ESP Fit Center 2637 is at 4.407315 2.337617 0.213161 ESP Fit Center 2638 is at 4.158252 2.680423 0.213161 ESP Fit Center 2639 is at 3.851980 2.973249 0.213161 ESP Fit Center 2640 is at 3.498345 3.206681 0.213161 ESP Fit Center 2641 is at 4.633600 1.946208 -0.203595 ESP Fit Center 2642 is at 4.456799 2.325360 -0.203595 ESP Fit Center 2643 is at 4.216845 2.668050 -0.203595 ESP Fit Center 2644 is at 3.921028 2.963867 -0.203595 ESP Fit Center 2645 is at 3.578338 3.203821 -0.203595 ESP Fit Center 2646 is at 4.591165 1.955848 -0.620351 ESP Fit Center 2647 is at 4.407315 2.337617 -0.620351 ESP Fit Center 2648 is at 4.158252 2.680423 -0.620351 ESP Fit Center 2649 is at 3.851980 2.973249 -0.620351 ESP Fit Center 2650 is at 3.498345 3.206681 -0.620351 ESP Fit Center 2651 is at 4.472051 1.963556 -1.024443 ESP Fit Center 2652 is at 4.275585 2.344647 -1.024443 ESP Fit Center 2653 is at 4.010548 2.681669 -1.024443 ESP Fit Center 2654 is at 3.686519 2.962442 -1.024443 ESP Fit Center 2655 is at 3.315208 3.176819 -1.024443 ESP Fit Center 2656 is at 4.288356 1.945013 -1.403595 ESP Fit Center 2657 is at 4.084263 2.312719 -1.403595 ESP Fit Center 2658 is at 3.810329 2.631813 -1.403595 ESP Fit Center 2659 is at 3.477769 2.889234 -1.403595 ESP Fit Center 2660 is at 3.100199 3.074441 -1.403595 ESP Fit Center 2661 is at 4.021288 1.950480 -1.746285 ESP Fit Center 2662 is at 3.786716 2.307129 -1.746285 ESP Fit Center 2663 is at 3.476218 2.600069 -1.746285 ESP Fit Center 2664 is at 3.106533 2.813506 -1.746285 ESP Fit Center 2665 is at 3.863821 1.541573 -2.042102 ESP Fit Center 2666 is at 3.696443 1.926917 -2.042102 ESP Fit Center 2667 is at 3.431306 2.252813 -2.042102 ESP Fit Center 2668 is at 3.088076 2.495092 -2.042102 ESP Fit Center 2669 is at 2.692208 2.635783 -2.042102 ESP Fit Center 2670 is at 3.505969 1.535784 -2.282056 ESP Fit Center 2671 is at 3.297591 1.896705 -2.282056 ESP Fit Center 2672 is at 2.978338 2.164590 -2.282056 ESP Fit Center 2673 is at 2.586716 2.307129 -2.282056 ESP Fit Center 2674 is at 2.169960 2.307129 -2.282056 ESP Fit Center 2675 is at 1.178338 1.125360 -2.282056 ESP Fit Center 2676 is at 1.250707 0.714936 -2.282056 ESP Fit Center 2677 is at 3.089214 1.535784 -2.458857 ESP Fit Center 2678 is at 2.788762 1.836235 -2.458857 ESP Fit Center 2679 is at 2.378338 1.946208 -2.458857 ESP Fit Center 2680 is at 1.967914 1.836235 -2.458857 ESP Fit Center 2681 is at 1.667463 1.535784 -2.458857 ESP Fit Center 2682 is at 1.557490 1.125360 -2.458857 ESP Fit Center 2683 is at 2.795094 1.125360 -2.567134 ESP Fit Center 2684 is at 2.586716 1.486281 -2.567134 ESP Fit Center 2685 is at 2.169960 1.486281 -2.567134 ESP Fit Center 2686 is at 1.961583 1.125360 -2.567134 ESP Fit Center 2687 is at 2.378338 1.125360 -2.603595 ESP Fit Center 2688 is at 5.319931 0.125137 1.431854 ESP Fit Center 2689 is at 5.896436 -0.244134 1.182748 ESP Fit Center 2690 is at 5.718003 0.146579 1.182748 ESP Fit Center 2691 is at 5.436722 0.471195 1.182748 ESP Fit Center 2692 is at 6.236045 -0.669290 0.877270 ESP Fit Center 2693 is at 6.187861 -0.257051 0.877270 ESP Fit Center 2694 is at 6.045907 0.132965 0.877270 ESP Fit Center 2695 is at 5.817835 0.479730 0.877270 ESP Fit Center 2696 is at 5.515942 0.764552 0.877270 ESP Fit Center 2697 is at 6.453652 -0.669290 0.525822 ESP Fit Center 2698 is at 6.409834 -0.252393 0.525822 ESP Fit Center 2699 is at 6.280296 0.146284 0.525822 ESP Fit Center 2700 is at 6.070699 0.509317 0.525822 ESP Fit Center 2701 is at 5.790204 0.820838 0.525822 ESP Fit Center 2702 is at 5.451069 1.067234 0.525822 ESP Fit Center 2703 is at 6.409834 -1.086188 0.525822 ESP Fit Center 2704 is at 6.602975 -0.669290 0.140373 ESP Fit Center 2705 is at 6.561578 -0.248970 0.140373 ESP Fit Center 2706 is at 6.438975 0.155197 0.140373 ESP Fit Center 2707 is at 6.239879 0.527680 0.140373 ESP Fit Center 2708 is at 5.971940 0.854164 0.140373 ESP Fit Center 2709 is at 5.645456 1.122102 0.140373 ESP Fit Center 2710 is at 5.272973 1.321198 0.140373 ESP Fit Center 2711 is at 6.239879 -1.866260 0.140373 ESP Fit Center 2712 is at 6.438975 -1.493778 0.140373 ESP Fit Center 2713 is at 6.561578 -1.089610 0.140373 ESP Fit Center 2714 is at 6.678931 -0.669290 -0.265951 ESP Fit Center 2715 is at 6.638624 -0.247176 -0.265951 ESP Fit Center 2716 is at 6.519159 0.159682 -0.265951 ESP Fit Center 2717 is at 6.324855 0.536579 -0.265951 ESP Fit Center 2718 is at 6.062735 0.869893 -0.265951 ESP Fit Center 2719 is at 5.742271 1.147576 -0.265951 ESP Fit Center 2720 is at 5.375046 1.359594 -0.265951 ESP Fit Center 2721 is at 5.742271 -2.486157 -0.265951 ESP Fit Center 2722 is at 6.062735 -2.208473 -0.265951 ESP Fit Center 2723 is at 6.324855 -1.875160 -0.265951 ESP Fit Center 2724 is at 6.519159 -1.498263 -0.265951 ESP Fit Center 2725 is at 6.638624 -1.091405 -0.265951 ESP Fit Center 2726 is at 6.678931 -0.669290 -0.679313 ESP Fit Center 2727 is at 6.638624 -0.247176 -0.679313 ESP Fit Center 2728 is at 6.519159 0.159682 -0.679313 ESP Fit Center 2729 is at 6.324855 0.536579 -0.679313 ESP Fit Center 2730 is at 6.062735 0.869893 -0.679313 ESP Fit Center 2731 is at 5.742271 1.147576 -0.679313 ESP Fit Center 2732 is at 5.375046 1.359594 -0.679313 ESP Fit Center 2733 is at 4.974333 1.498282 -0.679313 ESP Fit Center 2734 is at 6.062735 -2.208473 -0.679313 ESP Fit Center 2735 is at 6.324855 -1.875160 -0.679313 ESP Fit Center 2736 is at 6.519159 -1.498263 -0.679313 ESP Fit Center 2737 is at 6.638624 -1.091405 -0.679313 ESP Fit Center 2738 is at 6.602975 -0.669290 -1.085637 ESP Fit Center 2739 is at 6.561578 -0.248970 -1.085637 ESP Fit Center 2740 is at 6.438975 0.155197 -1.085637 ESP Fit Center 2741 is at 6.239879 0.527680 -1.085637 ESP Fit Center 2742 is at 5.971940 0.854164 -1.085637 ESP Fit Center 2743 is at 5.645456 1.122102 -1.085637 ESP Fit Center 2744 is at 5.272973 1.321198 -1.085637 ESP Fit Center 2745 is at 4.868806 1.443801 -1.085637 ESP Fit Center 2746 is at 5.971940 -2.192744 -1.085637 ESP Fit Center 2747 is at 6.239879 -1.866260 -1.085637 ESP Fit Center 2748 is at 6.438975 -1.493778 -1.085637 ESP Fit Center 2749 is at 6.561578 -1.089610 -1.085637 ESP Fit Center 2750 is at 6.453652 -0.669290 -1.471086 ESP Fit Center 2751 is at 6.409834 -0.252393 -1.471086 ESP Fit Center 2752 is at 6.280296 0.146284 -1.471086 ESP Fit Center 2753 is at 6.070699 0.509317 -1.471086 ESP Fit Center 2754 is at 5.790204 0.820838 -1.471086 ESP Fit Center 2755 is at 5.451069 1.067234 -1.471086 ESP Fit Center 2756 is at 5.068116 1.237736 -1.471086 ESP Fit Center 2757 is at 5.790204 -2.159419 -1.471086 ESP Fit Center 2758 is at 6.070699 -1.847897 -1.471086 ESP Fit Center 2759 is at 6.280296 -1.484865 -1.471086 ESP Fit Center 2760 is at 6.409834 -1.086188 -1.471086 ESP Fit Center 2761 is at 6.236045 -0.669290 -1.822533 ESP Fit Center 2762 is at 6.187861 -0.257051 -1.822533 ESP Fit Center 2763 is at 6.045907 0.132965 -1.822533 ESP Fit Center 2764 is at 5.817835 0.479730 -1.822533 ESP Fit Center 2765 is at 5.515942 0.764552 -1.822533 ESP Fit Center 2766 is at 5.156502 0.972075 -1.822533 ESP Fit Center 2767 is at 4.758892 1.091111 -1.822533 ESP Fit Center 2768 is at 5.817835 -1.818311 -1.822533 ESP Fit Center 2769 is at 6.045907 -1.471545 -1.822533 ESP Fit Center 2770 is at 6.187861 -1.081530 -1.822533 ESP Fit Center 2771 is at 5.957564 -0.669290 -2.128012 ESP Fit Center 2772 is at 5.896436 -0.244134 -2.128012 ESP Fit Center 2773 is at 5.718003 0.146579 -2.128012 ESP Fit Center 2774 is at 5.436722 0.471195 -2.128012 ESP Fit Center 2775 is at 5.075380 0.703416 -2.128012 ESP Fit Center 2776 is at 4.663250 0.824428 -2.128012 ESP Fit Center 2777 is at 5.896436 -1.094447 -2.128012 ESP Fit Center 2778 is at 5.627694 -0.669290 -2.377118 ESP Fit Center 2779 is at 5.548065 -0.243311 -2.377118 ESP Fit Center 2780 is at 5.319931 0.125137 -2.377118 ESP Fit Center 2781 is at 4.974104 0.386294 -2.377118 ESP Fit Center 2782 is at 4.557290 0.504888 -2.377118 ESP Fit Center 2783 is at 4.853077 0.031481 -2.561370 ESP Fit Center 2784 is at 2.752078 -1.100813 3.634028 ESP Fit Center 2785 is at 2.957877 -0.744358 3.595888 ESP Fit Center 2786 is at 2.546278 -0.744358 3.595888 ESP Fit Center 2787 is at 2.340479 -1.100813 3.595888 ESP Fit Center 2788 is at 2.546278 -1.457268 3.595888 ESP Fit Center 2789 is at 3.452849 -0.696223 3.482766 ESP Fit Center 2790 is at 3.156668 -0.400042 3.482766 ESP Fit Center 2791 is at 2.752078 -0.291632 3.482766 ESP Fit Center 2792 is at 2.347487 -0.400042 3.482766 ESP Fit Center 2793 is at 2.051306 -0.696223 3.482766 ESP Fit Center 2794 is at 1.942896 -1.100813 3.482766 ESP Fit Center 2795 is at 2.051306 -1.505404 3.482766 ESP Fit Center 2796 is at 3.623523 -0.306386 3.298515 ESP Fit Center 2797 is at 3.277696 -0.045230 3.298515 ESP Fit Center 2798 is at 2.860881 0.073364 3.298515 ESP Fit Center 2799 is at 2.429372 0.033379 3.298515 ESP Fit Center 2800 is at 2.041446 -0.159785 3.298515 ESP Fit Center 2801 is at 1.749495 -0.480040 3.298515 ESP Fit Center 2802 is at 1.592948 -0.884134 3.298515 ESP Fit Center 2803 is at 1.592948 -1.317492 3.298515 ESP Fit Center 2804 is at 1.749495 -1.721586 3.298515 ESP Fit Center 2805 is at 4.021595 -0.284944 3.049408 ESP Fit Center 2806 is at 3.740314 0.039672 3.049408 ESP Fit Center 2807 is at 3.378971 0.271893 3.049408 ESP Fit Center 2808 is at 2.966842 0.392905 3.049408 ESP Fit Center 2809 is at 2.537313 0.392905 3.049408 ESP Fit Center 2810 is at 2.125184 0.271893 3.049408 ESP Fit Center 2811 is at 1.763842 0.039672 3.049408 ESP Fit Center 2812 is at 1.482560 -0.284944 3.049408 ESP Fit Center 2813 is at 1.304128 -0.675657 3.049408 ESP Fit Center 2814 is at 1.242999 -1.100813 3.049408 ESP Fit Center 2815 is at 1.304128 -1.525970 3.049408 ESP Fit Center 2816 is at 1.482560 -1.916683 3.049408 ESP Fit Center 2817 is at 1.763842 -2.241299 3.049408 ESP Fit Center 2818 is at 4.121427 0.048207 2.743930 ESP Fit Center 2819 is at 3.819534 0.333029 2.743930 ESP Fit Center 2820 is at 3.460093 0.540552 2.743930 ESP Fit Center 2821 is at 3.062484 0.659588 2.743930 ESP Fit Center 2822 is at 2.648140 0.683721 2.743930 ESP Fit Center 2823 is at 2.239400 0.611649 2.743930 ESP Fit Center 2824 is at 1.858298 0.447258 2.743930 ESP Fit Center 2825 is at 1.525380 0.199410 2.743930 ESP Fit Center 2826 is at 1.258594 -0.118534 2.743930 ESP Fit Center 2827 is at 1.072322 -0.489432 2.743930 ESP Fit Center 2828 is at 0.976606 -0.893290 2.743930 ESP Fit Center 2829 is at 0.976606 -1.308336 2.743930 ESP Fit Center 2830 is at 1.072322 -1.712194 2.743930 ESP Fit Center 2831 is at 1.258594 -2.083093 2.743930 ESP Fit Center 2832 is at 1.525380 -2.401036 2.743930 ESP Fit Center 2833 is at 4.374291 0.077794 2.392482 ESP Fit Center 2834 is at 4.093795 0.389315 2.392482 ESP Fit Center 2835 is at 1.749495 0.635711 2.392482 ESP Fit Center 2836 is at 1.410360 0.389315 2.392482 ESP Fit Center 2837 is at 1.129864 0.077794 2.392482 ESP Fit Center 2838 is at 0.920268 -0.285239 2.392482 ESP Fit Center 2839 is at 0.790729 -0.683916 2.392482 ESP Fit Center 2840 is at 0.746912 -1.100813 2.392482 ESP Fit Center 2841 is at 0.790729 -1.517711 2.392482 ESP Fit Center 2842 is at 0.920268 -1.916388 2.392482 ESP Fit Center 2843 is at 1.129864 -2.279420 2.392482 ESP Fit Center 2844 is at 1.410360 -2.590942 2.392482 ESP Fit Center 2845 is at 0.761589 -1.925301 2.007033 ESP Fit Center 2846 is at 0.960685 -2.297784 2.007033 ESP Fit Center 2847 is at 1.228623 -2.624267 2.007033 ESP Fit Center 2848 is at 0.769579 -2.122862 1.600709 ESP Fit Center 2849 is at 0.998830 -2.479583 1.600709 ESP Fit Center 2850 is at 1.291447 -2.786471 1.600709 ESP Fit Center 2851 is at 0.769579 -2.122862 1.187347 ESP Fit Center 2852 is at 0.998830 -2.479583 1.187347 ESP Fit Center 2853 is at 1.291447 -2.786471 1.187347 ESP Fit Center 2854 is at 1.228623 -2.624267 0.781023 ESP Fit Center 2855 is at 1.555107 -2.892206 0.781023 ESP Fit Center 2856 is at 4.352581 -1.189899 3.652430 ESP Fit Center 2857 is at 3.960959 -1.047360 3.652430 ESP Fit Center 2858 is at 3.544203 -1.047360 3.652430 ESP Fit Center 2859 is at 5.238064 -1.812917 3.412475 ESP Fit Center 2860 is at 5.070685 -1.427573 3.412475 ESP Fit Center 2861 is at 4.805549 -1.101676 3.412475 ESP Fit Center 2862 is at 4.462319 -0.859398 3.412475 ESP Fit Center 2863 is at 4.066450 -0.718706 3.412475 ESP Fit Center 2864 is at 3.647304 -0.690036 3.412475 ESP Fit Center 2865 is at 5.591087 -2.229130 3.116659 ESP Fit Center 2866 is at 5.160959 -1.047360 3.116659 ESP Fit Center 2867 is at 4.850461 -0.754421 3.116659 ESP Fit Center 2868 is at 4.480776 -0.540983 3.116659 ESP Fit Center 2869 is at 4.071834 -0.418554 3.116659 ESP Fit Center 2870 is at 5.541530 -2.653118 3.116659 ESP Fit Center 2871 is at 4.852012 -0.465256 2.773969 ESP Fit Center 2872 is at 4.474441 -0.280048 2.773969 ESP Fit Center 2873 is at 1.769440 -2.851344 2.773969 ESP Fit Center 2874 is at 5.458506 -3.416488 2.773969 ESP Fit Center 2875 is at 5.662599 -3.048783 2.773969 ESP Fit Center 2876 is at 4.689451 -0.177671 2.394817 ESP Fit Center 2877 is at 1.588672 -2.864510 2.394817 ESP Fit Center 2878 is at 1.748024 -3.262551 2.394817 ESP Fit Center 2879 is at 1.979825 -3.623240 2.394817 ESP Fit Center 2880 is at 4.689451 -4.280588 2.394817 ESP Fit Center 2881 is at 5.060761 -4.066212 2.394817 ESP Fit Center 2882 is at 5.384791 -3.785439 2.394817 ESP Fit Center 2883 is at 5.649828 -3.448417 2.394817 ESP Fit Center 2884 is at 5.846294 -3.067326 2.394817 ESP Fit Center 2885 is at 1.474217 -2.857918 1.990724 ESP Fit Center 2886 is at 1.623106 -3.254631 1.990724 ESP Fit Center 2887 is at 1.840438 -3.618383 1.990724 ESP Fit Center 2888 is at 2.119228 -3.937483 1.990724 ESP Fit Center 2889 is at 2.450515 -4.201676 1.990724 ESP Fit Center 2890 is at 2.823651 -4.402469 1.990724 ESP Fit Center 2891 is at 3.226644 -4.533409 1.990724 ESP Fit Center 2892 is at 3.646541 -4.590288 1.990724 ESP Fit Center 2893 is at 4.069846 -4.571278 1.990724 ESP Fit Center 2894 is at 4.482954 -4.476988 1.990724 ESP Fit Center 2895 is at 4.872588 -4.310451 1.990724 ESP Fit Center 2896 is at 5.226223 -4.077019 1.990724 ESP Fit Center 2897 is at 5.532494 -3.784193 1.990724 ESP Fit Center 2898 is at 5.781558 -3.441387 1.990724 ESP Fit Center 2899 is at 1.497319 -3.049978 1.573969 ESP Fit Center 2900 is at 1.674120 -3.429130 1.573969 ESP Fit Center 2901 is at 1.914074 -3.771820 1.573969 ESP Fit Center 2902 is at 4.573429 -4.484392 1.573969 ESP Fit Center 2903 is at 4.952581 -4.307591 1.573969 ESP Fit Center 2904 is at 5.295271 -4.067636 1.573969 ESP Fit Center 2905 is at 5.591087 -3.771820 1.573969 ESP Fit Center 2906 is at 5.831042 -3.429130 1.573969 ESP Fit Center 2907 is at 1.623106 -3.254631 1.157213 ESP Fit Center 2908 is at 5.226223 -4.077019 1.157213 ESP Fit Center 2909 is at 5.532494 -3.784193 1.157213 ESP Fit Center 2910 is at 5.781558 -3.441387 1.157213 ESP Fit Center 2911 is at 5.384791 -3.785439 0.753120 ESP Fit Center 2912 is at 5.649828 -3.448417 0.753120 ESP Fit Center 2913 is at 5.458506 -3.416488 0.373969 ESP Fit Center 2914 is at 5.595651 -1.824390 3.131408 ESP Fit Center 2915 is at 5.484042 -1.407862 3.131408 ESP Fit Center 2916 is at 5.959695 -1.824390 2.902664 ESP Fit Center 2917 is at 5.887501 -1.414958 2.902664 ESP Fit Center 2918 is at 5.679626 -1.054909 2.902664 ESP Fit Center 2919 is at 5.361144 -0.787671 2.902664 ESP Fit Center 2920 is at 5.887501 -2.233823 2.902664 ESP Fit Center 2921 is at 6.263711 -1.824390 2.598648 ESP Fit Center 2922 is at 6.202905 -1.401477 2.598648 ESP Fit Center 2923 is at 6.025414 -1.012825 2.598648 ESP Fit Center 2924 is at 5.745616 -0.689922 2.598648 ESP Fit Center 2925 is at 5.386180 -0.458927 2.598648 ESP Fit Center 2926 is at 4.976225 -0.338553 2.598648 ESP Fit Center 2927 is at 6.025414 -2.635955 2.598648 ESP Fit Center 2928 is at 6.202905 -2.247304 2.598648 ESP Fit Center 2929 is at 6.492454 -1.824390 2.234604 ESP Fit Center 2930 is at 6.442188 -1.410408 2.234604 ESP Fit Center 2931 is at 6.294309 -1.020484 2.234604 ESP Fit Center 2932 is at 6.057413 -0.677281 2.234604 ESP Fit Center 2933 is at 5.745267 -0.400743 2.234604 ESP Fit Center 2934 is at 5.376011 -0.206943 2.234604 ESP Fit Center 2935 is at 4.971106 -0.107143 2.234604 ESP Fit Center 2936 is at 6.057413 -2.971500 2.234604 ESP Fit Center 2937 is at 6.294309 -2.628296 2.234604 ESP Fit Center 2938 is at 6.442188 -2.238373 2.234604 ESP Fit Center 2939 is at 6.634456 -1.824390 1.828788 ESP Fit Center 2940 is at 6.587524 -1.407862 1.828788 ESP Fit Center 2941 is at 6.449083 -1.012220 1.828788 ESP Fit Center 2942 is at 6.226074 -0.657304 1.828788 ESP Fit Center 2943 is at 5.929681 -0.360910 1.828788 ESP Fit Center 2944 is at 5.574764 -0.137901 1.828788 ESP Fit Center 2945 is at 5.179123 0.000540 1.828788 ESP Fit Center 2946 is at 5.929681 -3.287871 1.828788 ESP Fit Center 2947 is at 6.226074 -2.991477 1.828788 ESP Fit Center 2948 is at 6.449083 -2.636561 1.828788 ESP Fit Center 2949 is at 6.587524 -2.240919 1.828788 ESP Fit Center 2950 is at 6.682594 -1.824390 1.401548 ESP Fit Center 2951 is at 6.637706 -1.411647 1.401548 ESP Fit Center 2952 is at 6.505139 -1.018203 1.401548 ESP Fit Center 2953 is at 6.291093 -0.662456 1.401548 ESP Fit Center 2954 is at 6.005576 -0.361039 1.401548 ESP Fit Center 2955 is at 5.661938 -0.128047 1.401548 ESP Fit Center 2956 is at 6.005576 -3.287741 1.401548 ESP Fit Center 2957 is at 6.291093 -2.986325 1.401548 ESP Fit Center 2958 is at 6.505139 -2.630577 1.401548 ESP Fit Center 2959 is at 6.637706 -2.237133 1.401548 ESP Fit Center 2960 is at 6.634456 -1.824390 0.974307 ESP Fit Center 2961 is at 6.587524 -1.407862 0.974307 ESP Fit Center 2962 is at 6.449083 -1.012220 0.974307 ESP Fit Center 2963 is at 6.226074 -0.657304 0.974307 ESP Fit Center 2964 is at 5.929681 -3.287871 0.974307 ESP Fit Center 2965 is at 6.226074 -2.991477 0.974307 ESP Fit Center 2966 is at 6.449083 -2.636561 0.974307 ESP Fit Center 2967 is at 6.587524 -2.240919 0.974307 ESP Fit Center 2968 is at 6.492454 -1.824390 0.568491 ESP Fit Center 2969 is at 6.442188 -1.410408 0.568491 ESP Fit Center 2970 is at 5.745267 -3.248037 0.568491 ESP Fit Center 2971 is at 6.057413 -2.971500 0.568491 ESP Fit Center 2972 is at 6.294309 -2.628296 0.568491 ESP Fit Center 2973 is at 6.442188 -2.238373 0.568491 ESP Fit Center 2974 is at 6.263711 -1.824390 0.204447 ESP Fit Center 2975 is at 5.745616 -2.958858 0.204447 ESP Fit Center 2976 is at 6.025414 -2.635955 0.204447 ESP Fit Center 2977 is at 6.202905 -2.247304 0.204447 ESP Fit Center 2978 is at 5.679626 -2.593872 -0.099569 ESP Fit Center 2979 is at 3.677364 -2.638711 4.502113 ESP Fit Center 2980 is at 4.104604 -2.638711 4.453975 ESP Fit Center 2981 is at 3.890984 -2.268710 4.453975 ESP Fit Center 2982 is at 3.463744 -2.268710 4.453975 ESP Fit Center 2983 is at 3.250124 -2.638711 4.453975 ESP Fit Center 2984 is at 3.463744 -3.008711 4.453975 ESP Fit Center 2985 is at 3.890984 -3.008711 4.453975 ESP Fit Center 2986 is at 4.510421 -2.638711 4.311974 ESP Fit Center 2987 is at 4.398812 -2.222182 4.311974 ESP Fit Center 2988 is at 4.093892 -1.917262 4.311974 ESP Fit Center 2989 is at 3.677364 -1.805654 4.311974 ESP Fit Center 2990 is at 3.260835 -1.917262 4.311974 ESP Fit Center 2991 is at 2.955916 -2.222182 4.311974 ESP Fit Center 2992 is at 2.844307 -2.638711 4.311974 ESP Fit Center 2993 is at 2.955916 -3.055239 4.311974 ESP Fit Center 2994 is at 3.260835 -3.360159 4.311974 ESP Fit Center 2995 is at 3.677364 -3.471767 4.311974 ESP Fit Center 2996 is at 4.093892 -3.360159 4.311974 ESP Fit Center 2997 is at 4.398812 -3.055239 4.311974 ESP Fit Center 2998 is at 4.874464 -2.638711 4.083230 ESP Fit Center 2999 is at 4.802270 -2.229278 4.083230 ESP Fit Center 3000 is at 4.594396 -1.869229 4.083230 ESP Fit Center 3001 is at 4.275914 -1.601991 4.083230 ESP Fit Center 3002 is at 3.885238 -1.459797 4.083230 ESP Fit Center 3003 is at 3.469490 -1.459797 4.083230 ESP Fit Center 3004 is at 3.078814 -1.601991 4.083230 ESP Fit Center 3005 is at 2.760332 -1.869229 4.083230 ESP Fit Center 3006 is at 2.552457 -2.229278 4.083230 ESP Fit Center 3007 is at 2.480263 -2.638711 4.083230 ESP Fit Center 3008 is at 2.552457 -3.048143 4.083230 ESP Fit Center 3009 is at 2.760332 -3.408192 4.083230 ESP Fit Center 3010 is at 3.078814 -3.675430 4.083230 ESP Fit Center 3011 is at 3.469490 -3.817624 4.083230 ESP Fit Center 3012 is at 3.885238 -3.817624 4.083230 ESP Fit Center 3013 is at 4.275914 -3.675430 4.083230 ESP Fit Center 3014 is at 4.594396 -3.408192 4.083230 ESP Fit Center 3015 is at 4.802270 -3.048143 4.083230 ESP Fit Center 3016 is at 5.178480 -2.638711 3.779214 ESP Fit Center 3017 is at 5.117675 -2.215797 3.779214 ESP Fit Center 3018 is at 4.940183 -1.827146 3.779214 ESP Fit Center 3019 is at 4.660386 -1.504242 3.779214 ESP Fit Center 3020 is at 4.300950 -1.273247 3.779214 ESP Fit Center 3021 is at 3.890995 -1.152873 3.779214 ESP Fit Center 3022 is at 3.463733 -1.152873 3.779214 ESP Fit Center 3023 is at 3.053778 -1.273247 3.779214 ESP Fit Center 3024 is at 2.694342 -1.504242 3.779214 ESP Fit Center 3025 is at 2.414544 -1.827146 3.779214 ESP Fit Center 3026 is at 2.237053 -2.215797 3.779214 ESP Fit Center 3027 is at 2.176247 -2.638711 3.779214 ESP Fit Center 3028 is at 2.237053 -3.061624 3.779214 ESP Fit Center 3029 is at 2.414544 -3.450275 3.779214 ESP Fit Center 3030 is at 2.694342 -3.773179 3.779214 ESP Fit Center 3031 is at 3.053778 -4.004174 3.779214 ESP Fit Center 3032 is at 3.463733 -4.124548 3.779214 ESP Fit Center 3033 is at 3.890995 -4.124548 3.779214 ESP Fit Center 3034 is at 4.300950 -4.004174 3.779214 ESP Fit Center 3035 is at 4.660386 -3.773179 3.779214 ESP Fit Center 3036 is at 4.940183 -3.450275 3.779214 ESP Fit Center 3037 is at 5.117675 -3.061624 3.779214 ESP Fit Center 3038 is at 5.407224 -2.638711 3.415170 ESP Fit Center 3039 is at 5.356957 -2.224728 3.415170 ESP Fit Center 3040 is at 1.997770 -2.224728 3.415170 ESP Fit Center 3041 is at 1.947504 -2.638711 3.415170 ESP Fit Center 3042 is at 1.997770 -3.052693 3.415170 ESP Fit Center 3043 is at 2.145649 -3.442617 3.415170 ESP Fit Center 3044 is at 2.382545 -3.785820 3.415170 ESP Fit Center 3045 is at 2.694691 -4.062358 3.415170 ESP Fit Center 3046 is at 3.063947 -4.256158 3.415170 ESP Fit Center 3047 is at 3.468852 -4.355958 3.415170 ESP Fit Center 3048 is at 3.885875 -4.355958 3.415170 ESP Fit Center 3049 is at 4.290781 -4.256158 3.415170 ESP Fit Center 3050 is at 4.660036 -4.062358 3.415170 ESP Fit Center 3051 is at 4.972183 -3.785820 3.415170 ESP Fit Center 3052 is at 5.209079 -3.442617 3.415170 ESP Fit Center 3053 is at 5.356957 -3.052693 3.415170 ESP Fit Center 3054 is at 1.805502 -2.638711 3.009354 ESP Fit Center 3055 is at 1.852434 -3.055239 3.009354 ESP Fit Center 3056 is at 1.990875 -3.450881 3.009354 ESP Fit Center 3057 is at 2.213884 -3.805797 3.009354 ESP Fit Center 3058 is at 2.510277 -4.102191 3.009354 ESP Fit Center 3059 is at 2.865194 -4.325200 3.009354 ESP Fit Center 3060 is at 3.260835 -4.463641 3.009354 ESP Fit Center 3061 is at 3.677364 -4.510572 3.009354 ESP Fit Center 3062 is at 4.093892 -4.463641 3.009354 ESP Fit Center 3063 is at 4.489534 -4.325200 3.009354 ESP Fit Center 3064 is at 4.844450 -4.102191 3.009354 ESP Fit Center 3065 is at 5.140844 -3.805797 3.009354 ESP Fit Center 3066 is at 5.363853 -3.450881 3.009354 ESP Fit Center 3067 is at 5.502294 -3.055239 3.009354 ESP Fit Center 3068 is at 2.032198 -3.628574 2.582113 ESP Fit Center 3069 is at 2.283453 -3.959094 2.582113 ESP Fit Center 3070 is at 2.599885 -4.227873 2.582113 ESP Fit Center 3071 is at 2.966699 -4.422346 2.582113 ESP Fit Center 3072 is at 3.366742 -4.533417 2.582113 ESP Fit Center 3073 is at 3.781311 -4.555895 2.582113 ESP Fit Center 3074 is at 4.191018 -4.488727 2.582113 ESP Fit Center 3075 is at 4.576708 -4.335054 2.582113 ESP Fit Center 3076 is at 4.920346 -4.102062 2.582113 ESP Fit Center 3077 is at 2.255773 -4.153289 1.670479 ESP Fit Center 3078 is at 2.567919 -4.429827 1.670479 ESP Fit Center 3079 is at 2.937175 -4.623627 1.670479 ESP Fit Center 3080 is at 3.342080 -4.723427 1.670479 ESP Fit Center 3081 is at 3.759104 -4.723427 1.670479 ESP Fit Center 3082 is at 4.164009 -4.623627 1.670479 ESP Fit Center 3083 is at 1.864103 -3.818350 1.264662 ESP Fit Center 3084 is at 2.087112 -4.173266 1.264662 ESP Fit Center 3085 is at 2.383505 -4.469660 1.264662 ESP Fit Center 3086 is at 2.738422 -4.692668 1.264662 ESP Fit Center 3087 is at 3.134064 -4.831110 1.264662 ESP Fit Center 3088 is at 3.550592 -4.878041 1.264662 ESP Fit Center 3089 is at 3.967120 -4.831110 1.264662 ESP Fit Center 3090 is at 4.362762 -4.692668 1.264662 ESP Fit Center 3091 is at 4.717679 -4.469660 1.264662 ESP Fit Center 3092 is at 1.641847 -3.213768 0.837422 ESP Fit Center 3093 is at 1.731098 -3.619238 0.837422 ESP Fit Center 3094 is at 1.905426 -3.996043 0.837422 ESP Fit Center 3095 is at 2.156681 -4.326562 0.837422 ESP Fit Center 3096 is at 2.473113 -4.595342 0.837422 ESP Fit Center 3097 is at 2.839927 -4.789815 0.837422 ESP Fit Center 3098 is at 3.239971 -4.900886 0.837422 ESP Fit Center 3099 is at 3.654539 -4.923364 0.837422 ESP Fit Center 3100 is at 4.064246 -4.856195 0.837422 ESP Fit Center 3101 is at 4.449936 -4.702523 0.837422 ESP Fit Center 3102 is at 4.793574 -4.469531 0.837422 ESP Fit Center 3103 is at 5.079091 -4.168114 0.837422 ESP Fit Center 3104 is at 1.725662 -3.422708 0.410182 ESP Fit Center 3105 is at 1.864103 -3.818350 0.410182 ESP Fit Center 3106 is at 2.087112 -4.173266 0.410182 ESP Fit Center 3107 is at 2.383505 -4.469660 0.410182 ESP Fit Center 3108 is at 2.738422 -4.692668 0.410182 ESP Fit Center 3109 is at 3.134064 -4.831110 0.410182 ESP Fit Center 3110 is at 3.550592 -4.878041 0.410182 ESP Fit Center 3111 is at 3.967120 -4.831110 0.410182 ESP Fit Center 3112 is at 4.362762 -4.692668 0.410182 ESP Fit Center 3113 is at 4.717679 -4.469660 0.410182 ESP Fit Center 3114 is at 5.014072 -4.173266 0.410182 ESP Fit Center 3115 is at 5.237081 -3.818350 0.410182 ESP Fit Center 3116 is at 2.018877 -3.810086 0.004365 ESP Fit Center 3117 is at 2.255773 -4.153289 0.004365 ESP Fit Center 3118 is at 2.567919 -4.429827 0.004365 ESP Fit Center 3119 is at 2.937175 -4.623627 0.004365 ESP Fit Center 3120 is at 3.342080 -4.723427 0.004365 ESP Fit Center 3121 is at 3.759104 -4.723427 0.004365 ESP Fit Center 3122 is at 4.164009 -4.623627 0.004365 ESP Fit Center 3123 is at 4.533265 -4.429827 0.004365 ESP Fit Center 3124 is at 2.567570 -4.140648 -0.359678 ESP Fit Center 3125 is at 2.927006 -4.371643 -0.359678 ESP Fit Center 3126 is at 0.454733 1.333490 2.653019 ESP Fit Center 3127 is at 0.876655 1.333490 2.653019 ESP Fit Center 3128 is at 1.273131 1.477796 2.653019 ESP Fit Center 3129 is at -0.449623 1.414591 2.443774 ESP Fit Center 3130 is at -0.122954 1.163929 2.443774 ESP Fit Center 3131 is at 0.257460 1.006357 2.443774 ESP Fit Center 3132 is at 0.665694 0.952612 2.443774 ESP Fit Center 3133 is at 1.073928 1.006357 2.443774 ESP Fit Center 3134 is at 1.454342 1.163929 2.443774 ESP Fit Center 3135 is at 1.781011 1.414591 2.443774 ESP Fit Center 3136 is at 2.031673 1.741260 2.443774 ESP Fit Center 3137 is at 2.189245 2.121673 2.443774 ESP Fit Center 3138 is at 2.570178 2.529908 2.182851 ESP Fit Center 3139 is at 0.768801 0.628217 2.182851 ESP Fit Center 3140 is at 1.175197 0.694842 2.182851 ESP Fit Center 3141 is at 1.557770 0.847273 2.182851 ESP Fit Center 3142 is at 1.898631 1.078382 2.182851 ESP Fit Center 3143 is at 2.181840 1.377363 2.182851 ESP Fit Center 3144 is at 2.394157 1.730236 2.182851 ESP Fit Center 3145 is at 2.525652 2.120500 2.182851 ESP Fit Center 3146 is at 2.854822 2.529908 1.876077 ESP Fit Center 3147 is at 2.815262 2.944203 1.876077 ESP Fit Center 3148 is at 3.055686 2.939713 1.530306 ESP Fit Center 3149 is at 2.952050 3.337729 1.530306 ESP Fit Center 3150 is at 2.782641 3.712505 1.530306 ESP Fit Center 3151 is at 3.240051 2.937646 1.153261 ESP Fit Center 3152 is at 3.144572 3.335344 1.153261 ESP Fit Center 3153 is at 2.988055 3.713210 1.153261 ESP Fit Center 3154 is at 2.774354 4.061938 1.153261 ESP Fit Center 3155 is at 2.508730 4.372944 1.153261 ESP Fit Center 3156 is at 3.268274 3.353544 0.753364 ESP Fit Center 3157 is at 3.112045 3.741173 0.753364 ESP Fit Center 3158 is at 2.898476 4.100411 0.753364 ESP Fit Center 3159 is at 2.632573 4.422838 0.753364 ESP Fit Center 3160 is at 2.320567 4.700897 0.753364 ESP Fit Center 3161 is at 1.969773 4.928069 0.753364 ESP Fit Center 3162 is at 3.333816 3.352914 0.339550 ESP Fit Center 3163 is at 3.181353 3.741385 0.339550 ESP Fit Center 3164 is at 2.972694 4.102793 0.339550 ESP Fit Center 3165 is at 2.712500 4.429066 0.339550 ESP Fit Center 3166 is at 2.406584 4.712915 0.339550 ESP Fit Center 3167 is at 2.061779 4.947998 0.339550 ESP Fit Center 3168 is at 3.333816 3.352914 -0.078939 ESP Fit Center 3169 is at 3.181353 3.741385 -0.078939 ESP Fit Center 3170 is at 2.972694 4.102793 -0.078939 ESP Fit Center 3171 is at 2.712500 4.429066 -0.078939 ESP Fit Center 3172 is at 2.406584 4.712915 -0.078939 ESP Fit Center 3173 is at 3.268274 3.353544 -0.492753 ESP Fit Center 3174 is at 3.112045 3.741173 -0.492753 ESP Fit Center 3175 is at 2.898476 4.100411 -0.492753 ESP Fit Center 3176 is at 2.632573 4.422838 -0.492753 ESP Fit Center 3177 is at 3.144572 3.335344 -0.892649 ESP Fit Center 3178 is at 2.988055 3.713210 -0.892649 ESP Fit Center 3179 is at 2.774354 4.061938 -0.892649 ESP Fit Center 3180 is at 2.952050 3.337729 -1.269694 ESP Fit Center 3181 is at 2.782641 3.712505 -1.269694 ESP Fit Center 3182 is at 2.698010 3.343524 -1.615466 ESP Fit Center 3183 is at 2.525652 2.939315 -1.922240 ESP Fit Center 3184 is at 2.394157 3.329580 -1.922240 ESP Fit Center 3185 is at 0.357583 0.650513 -1.922240 ESP Fit Center 3186 is at 0.768801 0.628217 -1.922240 ESP Fit Center 3187 is at 2.242990 2.529908 -2.183163 ESP Fit Center 3188 is at 2.189245 2.938142 -2.183163 ESP Fit Center 3189 is at 0.257460 1.006357 -2.183163 ESP Fit Center 3190 is at 0.665694 0.952612 -2.183163 ESP Fit Center 3191 is at 1.880569 2.529908 -2.392407 ESP Fit Center 3192 is at -0.475915 2.114396 -2.392407 ESP Fit Center 3193 is at -0.264954 1.749001 -2.392407 ESP Fit Center 3194 is at 0.058257 1.477796 -2.392407 ESP Fit Center 3195 is at 0.454733 1.333490 -2.392407 ESP Fit Center 3196 is at 0.876655 1.333490 -2.392407 ESP Fit Center 3197 is at 1.273131 1.477796 -2.392407 ESP Fit Center 3198 is at 1.596342 1.749001 -2.392407 ESP Fit Center 3199 is at 1.807303 2.114396 -2.392407 ESP Fit Center 3200 is at 1.491009 2.529908 -2.545298 ESP Fit Center 3201 is at -0.049049 2.117250 -2.545298 ESP Fit Center 3202 is at 0.253037 1.815164 -2.545298 ESP Fit Center 3203 is at 0.665694 1.704593 -2.545298 ESP Fit Center 3204 is at 1.078351 1.815164 -2.545298 ESP Fit Center 3205 is at 1.380437 2.117250 -2.545298 ESP Fit Center 3206 is at 1.083012 2.529908 -2.638421 ESP Fit Center 3207 is at 0.457035 2.168499 -2.638421 ESP Fit Center 3208 is at 0.874353 2.168499 -2.638421 ESP Fit Center 3209 is at -0.915981 1.454450 2.441479 ESP Fit Center 3210 is at -1.124359 1.815371 2.405017 ESP Fit Center 3211 is at -1.332736 1.454450 2.405017 ESP Fit Center 3212 is at -1.326405 2.165326 2.296741 ESP Fit Center 3213 is at -1.626856 1.864874 2.296741 ESP Fit Center 3214 is at -1.736829 1.454450 2.296741 ESP Fit Center 3215 is at -1.515981 2.493681 2.119940 ESP Fit Center 3216 is at -1.835234 2.225795 2.119940 ESP Fit Center 3217 is at -2.043612 1.864874 2.119940 ESP Fit Center 3218 is at -2.115981 1.454450 2.119940 ESP Fit Center 3219 is at 0.136987 0.326997 -1.797028 ESP Fit Center 3220 is at -1.515981 0.415220 -2.036982 ESP Fit Center 3221 is at -0.707603 0.272681 -2.036982 ESP Fit Center 3222 is at -0.315981 0.415220 -2.036982 ESP Fit Center 3223 is at 0.003273 0.683105 -2.036982 ESP Fit Center 3224 is at -1.326405 0.743575 -2.213784 ESP Fit Center 3225 is at -0.915981 0.633602 -2.213784 ESP Fit Center 3226 is at -0.505557 0.743575 -2.213784 ESP Fit Center 3227 is at -0.205105 1.044026 -2.213784 ESP Fit Center 3228 is at -0.499225 1.454450 -2.322060 ESP Fit Center 3229 is at -0.707603 1.815371 -2.322060 ESP Fit Center 3230 is at -1.124359 1.093529 -2.322060 ESP Fit Center 3231 is at -0.707603 1.093529 -2.322060 ESP Fit Center 3232 is at 1.538069 5.197702 0.519726 ESP Fit Center 3233 is at 1.178629 5.405225 0.519726 ESP Fit Center 3234 is at 0.781019 5.524262 0.519726 ESP Fit Center 3235 is at 0.366676 5.548394 0.519726 ESP Fit Center 3236 is at -0.042064 5.476322 0.519726 ESP Fit Center 3237 is at -0.423166 5.311931 0.519726 ESP Fit Center 3238 is at -0.756084 5.064083 0.519726 ESP Fit Center 3239 is at -1.022870 4.746140 0.519726 ESP Fit Center 3240 is at 2.092826 4.942467 0.168278 ESP Fit Center 3241 is at 1.812331 5.253989 0.168278 ESP Fit Center 3242 is at 1.473196 5.500385 0.168278 ESP Fit Center 3243 is at 1.090243 5.670886 0.168278 ESP Fit Center 3244 is at 0.680210 5.758041 0.168278 ESP Fit Center 3245 is at 0.261016 5.758041 0.168278 ESP Fit Center 3246 is at -0.149017 5.670886 0.168278 ESP Fit Center 3247 is at -0.531970 5.500385 0.168278 ESP Fit Center 3248 is at -0.871105 5.253989 0.168278 ESP Fit Center 3249 is at -1.151600 4.942467 0.168278 ESP Fit Center 3250 is at 2.262006 4.960830 -0.217170 ESP Fit Center 3251 is at 1.994067 5.287314 -0.217170 ESP Fit Center 3252 is at 1.667583 5.555253 -0.217170 ESP Fit Center 3253 is at 1.295101 5.754349 -0.217170 ESP Fit Center 3254 is at 0.890933 5.876952 -0.217170 ESP Fit Center 3255 is at 0.470613 5.918349 -0.217170 ESP Fit Center 3256 is at 0.050293 5.876952 -0.217170 ESP Fit Center 3257 is at -0.353874 5.754349 -0.217170 ESP Fit Center 3258 is at -0.726357 5.555253 -0.217170 ESP Fit Center 3259 is at -1.052841 5.287314 -0.217170 ESP Fit Center 3260 is at -1.320779 4.960830 -0.217170 ESP Fit Center 3261 is at 2.541286 4.592833 -0.623494 ESP Fit Center 3262 is at 2.346983 4.969729 -0.623494 ESP Fit Center 3263 is at 2.084862 5.303043 -0.623494 ESP Fit Center 3264 is at 1.764398 5.580727 -0.623494 ESP Fit Center 3265 is at 1.397173 5.792744 -0.623494 ESP Fit Center 3266 is at 0.996460 5.931432 -0.623494 ESP Fit Center 3267 is at 0.576742 5.991778 -0.623494 ESP Fit Center 3268 is at 0.153188 5.971602 -0.623494 ESP Fit Center 3269 is at -0.258894 5.871632 -0.623494 ESP Fit Center 3270 is at -0.644609 5.695482 -0.623494 ESP Fit Center 3271 is at -0.990017 5.449518 -0.623494 ESP Fit Center 3272 is at -1.282635 5.142629 -0.623494 ESP Fit Center 3273 is at 2.660751 4.185974 -1.036857 ESP Fit Center 3274 is at 2.541286 4.592833 -1.036857 ESP Fit Center 3275 is at 2.346983 4.969729 -1.036857 ESP Fit Center 3276 is at 2.084862 5.303043 -1.036857 ESP Fit Center 3277 is at 1.764398 5.580727 -1.036857 ESP Fit Center 3278 is at 1.397173 5.792744 -1.036857 ESP Fit Center 3279 is at 0.996460 5.931432 -1.036857 ESP Fit Center 3280 is at 0.576742 5.991778 -1.036857 ESP Fit Center 3281 is at 0.153188 5.971602 -1.036857 ESP Fit Center 3282 is at -0.258894 5.871632 -1.036857 ESP Fit Center 3283 is at -0.644609 5.695482 -1.036857 ESP Fit Center 3284 is at -0.990017 5.449518 -1.036857 ESP Fit Center 3285 is at -1.282635 5.142629 -1.036857 ESP Fit Center 3286 is at 2.583705 4.184180 -1.443181 ESP Fit Center 3287 is at 2.461102 4.588347 -1.443181 ESP Fit Center 3288 is at 2.262006 4.960830 -1.443181 ESP Fit Center 3289 is at 1.994067 5.287314 -1.443181 ESP Fit Center 3290 is at 1.667583 5.555253 -1.443181 ESP Fit Center 3291 is at 1.295101 5.754349 -1.443181 ESP Fit Center 3292 is at 0.890933 5.876952 -1.443181 ESP Fit Center 3293 is at 0.470613 5.918349 -1.443181 ESP Fit Center 3294 is at 0.050293 5.876952 -1.443181 ESP Fit Center 3295 is at -0.353874 5.754349 -1.443181 ESP Fit Center 3296 is at -0.726357 5.555253 -1.443181 ESP Fit Center 3297 is at -1.052841 5.287314 -1.443181 ESP Fit Center 3298 is at -1.320779 4.960830 -1.443181 ESP Fit Center 3299 is at 2.475779 3.763860 -1.828629 ESP Fit Center 3300 is at 2.431961 4.180757 -1.828629 ESP Fit Center 3301 is at 2.302423 4.579434 -1.828629 ESP Fit Center 3302 is at 2.092826 4.942467 -1.828629 ESP Fit Center 3303 is at 1.812331 5.253989 -1.828629 ESP Fit Center 3304 is at 1.473196 5.500385 -1.828629 ESP Fit Center 3305 is at 1.090243 5.670886 -1.828629 ESP Fit Center 3306 is at 0.680210 5.758041 -1.828629 ESP Fit Center 3307 is at 0.261016 5.758041 -1.828629 ESP Fit Center 3308 is at -0.149017 5.670886 -1.828629 ESP Fit Center 3309 is at -0.531970 5.500385 -1.828629 ESP Fit Center 3310 is at -0.871105 5.253989 -1.828629 ESP Fit Center 3311 is at -1.151600 4.942467 -1.828629 ESP Fit Center 3312 is at -1.361197 4.579434 -1.828629 ESP Fit Center 3313 is at 2.258172 3.763860 -2.180077 ESP Fit Center 3314 is at 2.209988 4.176099 -2.180077 ESP Fit Center 3315 is at 2.068034 4.566115 -2.180077 ESP Fit Center 3316 is at 1.839962 4.912881 -2.180077 ESP Fit Center 3317 is at 1.538069 5.197702 -2.180077 ESP Fit Center 3318 is at 1.178629 5.405225 -2.180077 ESP Fit Center 3319 is at 0.781019 5.524262 -2.180077 ESP Fit Center 3320 is at 0.366676 5.548394 -2.180077 ESP Fit Center 3321 is at -0.042064 5.476322 -2.180077 ESP Fit Center 3322 is at -0.423166 5.311931 -2.180077 ESP Fit Center 3323 is at -0.756084 5.064083 -2.180077 ESP Fit Center 3324 is at -1.022870 4.746140 -2.180077 ESP Fit Center 3325 is at -1.209142 4.375241 -2.180077 ESP Fit Center 3326 is at 2.209988 3.351621 -2.180077 ESP Fit Center 3327 is at 1.979691 3.763860 -2.485555 ESP Fit Center 3328 is at 1.918563 4.189017 -2.485555 ESP Fit Center 3329 is at 1.740131 4.579729 -2.485555 ESP Fit Center 3330 is at 1.458849 4.904345 -2.485555 ESP Fit Center 3331 is at 1.097507 5.136566 -2.485555 ESP Fit Center 3332 is at 0.685377 5.257578 -2.485555 ESP Fit Center 3333 is at 0.255849 5.257578 -2.485555 ESP Fit Center 3334 is at -0.156281 5.136566 -2.485555 ESP Fit Center 3335 is at -0.517623 4.904345 -2.485555 ESP Fit Center 3336 is at -0.798904 4.579729 -2.485555 ESP Fit Center 3337 is at -0.977337 4.189017 -2.485555 ESP Fit Center 3338 is at -1.038465 3.763860 -2.485555 ESP Fit Center 3339 is at -0.977337 3.338704 -2.485555 ESP Fit Center 3340 is at -0.798904 2.947991 -2.485555 ESP Fit Center 3341 is at -0.517623 2.623375 -2.485555 ESP Fit Center 3342 is at 1.740131 2.947991 -2.485555 ESP Fit Center 3343 is at 1.918563 3.338704 -2.485555 ESP Fit Center 3344 is at 1.649821 3.763860 -2.734662 ESP Fit Center 3345 is at 1.570192 4.189839 -2.734662 ESP Fit Center 3346 is at 1.342058 4.558287 -2.734662 ESP Fit Center 3347 is at 0.996231 4.819444 -2.734662 ESP Fit Center 3348 is at 0.579417 4.938038 -2.734662 ESP Fit Center 3349 is at 0.147908 4.898053 -2.734662 ESP Fit Center 3350 is at -0.240018 4.704888 -2.734662 ESP Fit Center 3351 is at -0.531970 4.384633 -2.734662 ESP Fit Center 3352 is at -0.688517 3.980539 -2.734662 ESP Fit Center 3353 is at -0.688517 3.547181 -2.734662 ESP Fit Center 3354 is at -0.531970 3.143087 -2.734662 ESP Fit Center 3355 is at -0.240018 2.822832 -2.734662 ESP Fit Center 3356 is at 0.147908 2.629667 -2.734662 ESP Fit Center 3357 is at 0.579417 2.589682 -2.734662 ESP Fit Center 3358 is at 0.996231 2.708276 -2.734662 ESP Fit Center 3359 is at 1.342058 2.969433 -2.734662 ESP Fit Center 3360 is at 1.570192 3.337881 -2.734662 ESP Fit Center 3361 is at 1.279794 3.763860 -2.918913 ESP Fit Center 3362 is at 1.171385 4.168451 -2.918913 ESP Fit Center 3363 is at 0.875204 4.464632 -2.918913 ESP Fit Center 3364 is at 0.470613 4.573041 -2.918913 ESP Fit Center 3365 is at 0.066022 4.464632 -2.918913 ESP Fit Center 3366 is at -0.230158 4.168451 -2.918913 ESP Fit Center 3367 is at -0.338568 3.763860 -2.918913 ESP Fit Center 3368 is at -0.230158 3.359269 -2.918913 ESP Fit Center 3369 is at 0.066022 3.063088 -2.918913 ESP Fit Center 3370 is at 0.470613 2.954679 -2.918913 ESP Fit Center 3371 is at 0.875204 3.063088 -2.918913 ESP Fit Center 3372 is at 1.171385 3.359269 -2.918913 ESP Fit Center 3373 is at 0.882212 3.763860 -3.032035 ESP Fit Center 3374 is at 0.676413 4.120315 -3.032035 ESP Fit Center 3375 is at 0.264814 4.120315 -3.032035 ESP Fit Center 3376 is at 0.059014 3.763860 -3.032035 ESP Fit Center 3377 is at 0.264814 3.407405 -3.032035 ESP Fit Center 3378 is at 0.676413 3.407405 -3.032035 ESP Fit Center 3379 is at 0.470613 3.763860 -3.070175 ESP Fit Center 3380 is at 0.536571 3.297302 3.723919 ESP Fit Center 3381 is at 0.948170 3.297302 3.685779 ESP Fit Center 3382 is at 0.742371 3.653758 3.685779 ESP Fit Center 3383 is at 0.330772 3.653758 3.685779 ESP Fit Center 3384 is at 0.124972 3.297302 3.685779 ESP Fit Center 3385 is at 0.330772 2.940847 3.685779 ESP Fit Center 3386 is at 0.742371 2.940847 3.685779 ESP Fit Center 3387 is at 1.345753 3.297302 3.572657 ESP Fit Center 3388 is at 1.237343 3.701893 3.572657 ESP Fit Center 3389 is at 0.941162 3.998074 3.572657 ESP Fit Center 3390 is at 0.536571 4.106484 3.572657 ESP Fit Center 3391 is at 0.131981 3.998074 3.572657 ESP Fit Center 3392 is at -0.164200 3.701893 3.572657 ESP Fit Center 3393 is at -0.272610 3.297302 3.572657 ESP Fit Center 3394 is at -0.164200 2.892712 3.572657 ESP Fit Center 3395 is at 0.131981 2.596531 3.572657 ESP Fit Center 3396 is at 0.536571 2.488121 3.572657 ESP Fit Center 3397 is at 0.941162 2.596531 3.572657 ESP Fit Center 3398 is at 1.237343 2.892712 3.572657 ESP Fit Center 3399 is at 1.715779 3.297302 3.388405 ESP Fit Center 3400 is at 1.636150 3.723282 3.388405 ESP Fit Center 3401 is at 1.408017 4.091730 3.388405 ESP Fit Center 3402 is at 1.062190 4.352886 3.388405 ESP Fit Center 3403 is at 0.645375 4.471480 3.388405 ESP Fit Center 3404 is at 0.213866 4.431495 3.388405 ESP Fit Center 3405 is at -0.174060 4.238331 3.388405 ESP Fit Center 3406 is at -0.466011 3.918075 3.388405 ESP Fit Center 3407 is at -0.622558 3.513981 3.388405 ESP Fit Center 3408 is at -0.622558 3.080624 3.388405 ESP Fit Center 3409 is at -0.466011 2.676529 3.388405 ESP Fit Center 3410 is at -0.174060 2.356274 3.388405 ESP Fit Center 3411 is at 0.213866 2.163110 3.388405 ESP Fit Center 3412 is at 0.645375 2.123125 3.388405 ESP Fit Center 3413 is at 1.062190 2.241719 3.388405 ESP Fit Center 3414 is at 1.408017 2.502875 3.388405 ESP Fit Center 3415 is at 1.636150 2.871323 3.388405 ESP Fit Center 3416 is at 2.045650 3.297302 3.139299 ESP Fit Center 3417 is at 1.984521 3.722459 3.139299 ESP Fit Center 3418 is at 1.806089 4.113172 3.139299 ESP Fit Center 3419 is at 1.524808 4.437788 3.139299 ESP Fit Center 3420 is at 1.163465 4.670008 3.139299 ESP Fit Center 3421 is at 0.751336 4.791020 3.139299 ESP Fit Center 3422 is at 0.321807 4.791020 3.139299 ESP Fit Center 3423 is at -0.090322 4.670008 3.139299 ESP Fit Center 3424 is at -0.451665 4.437788 3.139299 ESP Fit Center 3425 is at -0.732946 4.113172 3.139299 ESP Fit Center 3426 is at -0.911379 3.722459 3.139299 ESP Fit Center 3427 is at -0.972507 3.297302 3.139299 ESP Fit Center 3428 is at -0.911379 2.872146 3.139299 ESP Fit Center 3429 is at -0.732946 2.481433 3.139299 ESP Fit Center 3430 is at -0.451665 2.156817 3.139299 ESP Fit Center 3431 is at -0.090322 1.924597 3.139299 ESP Fit Center 3432 is at 0.321807 1.803584 3.139299 ESP Fit Center 3433 is at 0.751336 1.803584 3.139299 ESP Fit Center 3434 is at 1.163465 1.924597 3.139299 ESP Fit Center 3435 is at 1.524808 2.156817 3.139299 ESP Fit Center 3436 is at 1.806089 2.481433 3.139299 ESP Fit Center 3437 is at 1.984521 2.872146 3.139299 ESP Fit Center 3438 is at 2.324130 3.297302 2.833820 ESP Fit Center 3439 is at 2.275946 3.709542 2.833820 ESP Fit Center 3440 is at 2.133992 4.099557 2.833820 ESP Fit Center 3441 is at 1.905921 4.446323 2.833820 ESP Fit Center 3442 is at 1.604027 4.731145 2.833820 ESP Fit Center 3443 is at 1.244587 4.938668 2.833820 ESP Fit Center 3444 is at 0.846978 5.057704 2.833820 ESP Fit Center 3445 is at 0.432634 5.081837 2.833820 ESP Fit Center 3446 is at 0.023894 5.009765 2.833820 ESP Fit Center 3447 is at -0.357208 4.845374 2.833820 ESP Fit Center 3448 is at -0.690126 4.597525 2.833820 ESP Fit Center 3449 is at -0.956912 4.279582 2.833820 ESP Fit Center 3450 is at -1.143184 3.908683 2.833820 ESP Fit Center 3451 is at -1.238900 3.504825 2.833820 ESP Fit Center 3452 is at -1.238900 3.089780 2.833820 ESP Fit Center 3453 is at -1.143184 2.685921 2.833820 ESP Fit Center 3454 is at -0.956912 2.315023 2.833820 ESP Fit Center 3455 is at -0.690126 1.997079 2.833820 ESP Fit Center 3456 is at -0.357208 1.749231 2.833820 ESP Fit Center 3457 is at 0.023894 1.584840 2.833820 ESP Fit Center 3458 is at 0.432634 1.512768 2.833820 ESP Fit Center 3459 is at 0.846978 1.536901 2.833820 ESP Fit Center 3460 is at 1.244587 1.655937 2.833820 ESP Fit Center 3461 is at 1.604027 1.863460 2.833820 ESP Fit Center 3462 is at 1.905921 2.148282 2.833820 ESP Fit Center 3463 is at 2.133992 2.495048 2.833820 ESP Fit Center 3464 is at 2.275946 2.885063 2.833820 ESP Fit Center 3465 is at 2.541737 3.297302 2.482373 ESP Fit Center 3466 is at 2.497920 3.714200 2.482373 ESP Fit Center 3467 is at 2.368382 4.112877 2.482373 ESP Fit Center 3468 is at 2.158785 4.475909 2.482373 ESP Fit Center 3469 is at 1.878289 4.787431 2.482373 ESP Fit Center 3470 is at 1.539154 5.033827 2.482373 ESP Fit Center 3471 is at 1.156202 5.204328 2.482373 ESP Fit Center 3472 is at 0.746168 5.291484 2.482373 ESP Fit Center 3473 is at 0.326975 5.291484 2.482373 ESP Fit Center 3474 is at -0.083059 5.204328 2.482373 ESP Fit Center 3475 is at -0.466011 5.033827 2.482373 ESP Fit Center 3476 is at -0.805146 4.787431 2.482373 ESP Fit Center 3477 is at -1.085642 4.475909 2.482373 ESP Fit Center 3478 is at -1.295239 4.112877 2.482373 ESP Fit Center 3479 is at -1.424777 3.714200 2.482373 ESP Fit Center 3480 is at -1.468594 3.297302 2.482373 ESP Fit Center 3481 is at -1.424777 2.880405 2.482373 ESP Fit Center 3482 is at -1.295239 2.481728 2.482373 ESP Fit Center 3483 is at -1.085642 2.118696 2.482373 ESP Fit Center 3484 is at -0.805146 1.807174 2.482373 ESP Fit Center 3485 is at 2.158785 2.118696 2.482373 ESP Fit Center 3486 is at 2.368382 2.481728 2.482373 ESP Fit Center 3487 is at 2.497920 2.880405 2.482373 ESP Fit Center 3488 is at 2.691061 3.297302 2.096924 ESP Fit Center 3489 is at 2.649663 3.717622 2.096924 ESP Fit Center 3490 is at 2.527060 4.121790 2.096924 ESP Fit Center 3491 is at 2.327964 4.494273 2.096924 ESP Fit Center 3492 is at 2.060026 4.820757 2.096924 ESP Fit Center 3493 is at 1.733542 5.088695 2.096924 ESP Fit Center 3494 is at 1.361059 5.287791 2.096924 ESP Fit Center 3495 is at 0.956891 5.410394 2.096924 ESP Fit Center 3496 is at 0.536571 5.451792 2.096924 ESP Fit Center 3497 is at 0.116251 5.410394 2.096924 ESP Fit Center 3498 is at -0.287916 5.287791 2.096924 ESP Fit Center 3499 is at -0.660399 5.088695 2.096924 ESP Fit Center 3500 is at -0.986883 4.820757 2.096924 ESP Fit Center 3501 is at -1.254821 4.494273 2.096924 ESP Fit Center 3502 is at -1.453917 4.121790 2.096924 ESP Fit Center 3503 is at -1.576520 3.717622 2.096924 ESP Fit Center 3504 is at -1.617918 3.297302 2.096924 ESP Fit Center 3505 is at -1.576520 2.876982 2.096924 ESP Fit Center 3506 is at 2.649663 2.876982 2.096924 ESP Fit Center 3507 is at 2.726709 3.719417 1.690600 ESP Fit Center 3508 is at 2.607245 4.126275 1.690600 ESP Fit Center 3509 is at 2.412941 4.503172 1.690600 ESP Fit Center 3510 is at 2.150820 4.836485 1.690600 ESP Fit Center 3511 is at 1.830356 5.114169 1.690600 ESP Fit Center 3512 is at 1.463132 5.326186 1.690600 ESP Fit Center 3513 is at 1.062419 5.464874 1.690600 ESP Fit Center 3514 is at 0.642700 5.525221 1.690600 ESP Fit Center 3515 is at 0.219146 5.505044 1.690600 ESP Fit Center 3516 is at -0.192936 5.405074 1.690600 ESP Fit Center 3517 is at -0.578651 5.228924 1.690600 ESP Fit Center 3518 is at -0.924059 4.982960 1.690600 ESP Fit Center 3519 is at -1.216676 4.676072 1.690600 ESP Fit Center 3520 is at -1.445927 4.319351 1.690600 ESP Fit Center 3521 is at -1.603524 3.925691 1.690600 ESP Fit Center 3522 is at -1.683774 3.509320 1.690600 ESP Fit Center 3523 is at 2.412941 4.503172 1.277238 ESP Fit Center 3524 is at 2.150820 4.836485 1.277238 ESP Fit Center 3525 is at 1.830356 5.114169 1.277238 ESP Fit Center 3526 is at 1.463132 5.326186 1.277238 ESP Fit Center 3527 is at 1.062419 5.464874 1.277238 ESP Fit Center 3528 is at 0.642700 5.525221 1.277238 ESP Fit Center 3529 is at 0.219146 5.505044 1.277238 ESP Fit Center 3530 is at -0.192936 5.405074 1.277238 ESP Fit Center 3531 is at -0.578651 5.228924 1.277238 ESP Fit Center 3532 is at -0.924059 4.982960 1.277238 ESP Fit Center 3533 is at -1.216676 4.676072 1.277238 ESP Fit Center 3534 is at -1.445927 4.319351 1.277238 ESP Fit Center 3535 is at -1.603524 3.925691 1.277238 ESP Fit Center 3536 is at 1.733542 5.088695 0.870914 ESP Fit Center 3537 is at 1.361059 5.287791 0.870914 ESP Fit Center 3538 is at 0.956891 5.410394 0.870914 ESP Fit Center 3539 is at 0.536571 5.451792 0.870914 ESP Fit Center 3540 is at 0.116251 5.410394 0.870914 ESP Fit Center 3541 is at -0.287916 5.287791 0.870914 ESP Fit Center 3542 is at -0.660399 5.088695 0.870914 ESP Fit Center 3543 is at -0.986883 4.820757 0.870914 ESP Fit Center 3544 is at -1.254821 4.494273 0.870914 ESP Fit Center 3545 is at -0.993729 0.119072 2.754066 ESP Fit Center 3546 is at -0.576974 0.119072 2.717605 ESP Fit Center 3547 is at -0.785352 0.479993 2.717605 ESP Fit Center 3548 is at -1.202107 0.479993 2.717605 ESP Fit Center 3549 is at -1.410485 0.119072 2.717605 ESP Fit Center 3550 is at -1.202107 -0.241849 2.717605 ESP Fit Center 3551 is at -0.785352 -0.241849 2.717605 ESP Fit Center 3552 is at -0.172881 0.119072 2.609329 ESP Fit Center 3553 is at -0.282854 0.529497 2.609329 ESP Fit Center 3554 is at -0.583305 0.829948 2.609329 ESP Fit Center 3555 is at -0.993729 0.939921 2.609329 ESP Fit Center 3556 is at -1.404154 0.829948 2.609329 ESP Fit Center 3557 is at -1.704605 0.529497 2.609329 ESP Fit Center 3558 is at -1.814578 0.119072 2.609329 ESP Fit Center 3559 is at -1.704605 -0.291352 2.609329 ESP Fit Center 3560 is at -1.404154 -0.591803 2.609329 ESP Fit Center 3561 is at -0.993729 -0.701776 2.609329 ESP Fit Center 3562 is at -0.583305 -0.591803 2.609329 ESP Fit Center 3563 is at -0.282854 -0.291352 2.609329 ESP Fit Center 3564 is at 0.133902 0.529497 2.432527 ESP Fit Center 3565 is at -0.074476 0.890417 2.432527 ESP Fit Center 3566 is at -0.393729 1.158303 2.432527 ESP Fit Center 3567 is at -1.202107 1.300842 2.432527 ESP Fit Center 3568 is at -1.593729 1.158303 2.432527 ESP Fit Center 3569 is at -1.912983 0.890417 2.432527 ESP Fit Center 3570 is at -2.121361 0.529497 2.432527 ESP Fit Center 3571 is at -1.202107 -1.062697 2.432527 ESP Fit Center 3572 is at -0.785352 -1.062697 2.432527 ESP Fit Center 3573 is at -2.190412 1.092646 2.192573 ESP Fit Center 3574 is at -2.408702 0.733682 2.192573 ESP Fit Center 3575 is at -2.529779 1.129348 1.896757 ESP Fit Center 3576 is at -0.462031 -2.072618 -0.466782 ESP Fit Center 3577 is at -0.056860 -1.932386 -0.466782 ESP Fit Center 3578 is at -0.271869 -1.830009 -0.845934 ESP Fit Center 3579 is at -0.674476 -1.691503 -1.188624 ESP Fit Center 3580 is at -0.265534 -1.569074 -1.188624 ESP Fit Center 3581 is at -0.679860 -1.391351 -1.484440 ESP Fit Center 3582 is at -0.283992 -1.250660 -1.484440 ESP Fit Center 3583 is at 0.059239 -1.008381 -1.484440 ESP Fit Center 3584 is at 0.206271 0.119072 -1.724395 ESP Fit Center 3585 is at -0.785352 -1.062697 -1.724395 ESP Fit Center 3586 is at -0.393729 -0.920158 -1.724395 ESP Fit Center 3587 is 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-2.393460 0.157204 2.483081 ESP Fit Center 3606 is at -2.803884 0.047231 2.483081 ESP Fit Center 3607 is at -3.104335 -0.253221 2.483081 ESP Fit Center 3608 is at -3.214308 -0.663645 2.483081 ESP Fit Center 3609 is at -1.682584 -1.074069 2.483081 ESP Fit Center 3610 is at -2.601837 0.518125 2.306280 ESP Fit Center 3611 is at -2.993460 0.375586 2.306280 ESP Fit Center 3612 is at -3.312713 0.107700 2.306280 ESP Fit Center 3613 is at -3.521091 -0.253221 2.306280 ESP Fit Center 3614 is at -3.593460 -0.663645 2.306280 ESP Fit Center 3615 is at -2.498736 0.875449 2.066326 ESP Fit Center 3616 is at -2.910075 0.789972 2.066326 ESP Fit Center 3617 is at -0.985082 -1.845414 -1.314871 ESP Fit Center 3618 is at -1.340492 -1.791098 -1.610688 ESP Fit Center 3619 is at -1.075355 -1.465202 -1.610688 ESP Fit Center 3620 is at -2.185082 -1.845414 -1.850642 ESP Fit Center 3621 is at -1.793460 -1.702875 -1.850642 ESP Fit Center 3622 is at -1.474206 -1.434990 -1.850642 ESP Fit Center 3623 is at -1.265828 -1.074069 -1.850642 ESP Fit Center 3624 is at -1.572611 -0.663645 -2.027443 ESP Fit Center 3625 is at -1.682584 -0.253221 -2.027443 ESP Fit Center 3626 is at -2.393460 -1.484493 -2.027443 ESP Fit Center 3627 is at -1.983035 -1.374520 -2.027443 ESP Fit Center 3628 is at -1.682584 -1.074069 -2.027443 ESP Fit Center 3629 is at -1.976704 -0.663645 -2.135719 ESP Fit Center 3630 is at -2.185082 -1.024566 -2.135719 ESP Fit Center 3631 is at -3.645530 0.421423 2.163563 ESP Fit Center 3632 is at -3.853908 0.060503 2.163563 ESP Fit Center 3633 is at -3.026728 0.771378 2.055286 ESP Fit Center 3634 is at -3.437153 0.881351 2.055286 ESP Fit Center 3635 is at -3.847577 0.771378 2.055286 ESP Fit Center 3636 is at -4.148028 0.470927 2.055286 ESP Fit Center 3637 is at -2.837153 1.099733 1.878485 ESP Fit Center 3638 is at -3.228775 1.242272 1.878485 ESP Fit Center 3639 is at -3.645530 1.242272 1.878485 ESP Fit Center 3640 is at -4.037153 1.099733 1.878485 ESP Fit Center 3641 is at -4.356406 0.831848 1.878485 ESP Fit Center 3642 is at -1.894462 0.060503 -2.038483 ESP Fit Center 3643 is at -2.237153 0.060503 -2.278437 ESP Fit Center 3644 is at -2.837153 -0.978728 -2.278437 ESP Fit Center 3645 is at -2.517899 -0.710843 -2.278437 ESP Fit Center 3646 is at -2.309521 -0.349922 -2.278437 ESP Fit Center 3647 is at -2.616304 0.060503 -2.455238 ESP Fit Center 3648 is at -3.437153 -0.760346 -2.455238 ESP Fit Center 3649 is at -3.026728 -0.650373 -2.455238 ESP Fit Center 3650 is at -2.726277 -0.349922 -2.455238 ESP Fit Center 3651 is at -3.020397 0.060503 -2.563515 ESP Fit Center 3652 is at -3.853908 0.060503 -2.563515 ESP Fit Center 3653 is at -3.645530 -0.300418 -2.563515 ESP Fit Center 3654 is at -3.228775 -0.300418 -2.563515 ESP Fit Center 3655 is at -3.437153 0.060503 -2.599976 ESP Fit Center 3656 is at -3.280912 1.508021 1.890971 ESP Fit Center 3657 is at -2.864156 1.508021 1.854510 ESP Fit Center 3658 is at -3.072534 1.868942 1.854510 ESP Fit Center 3659 is at -3.489290 1.868942 1.854510 ESP Fit Center 3660 is at -3.697668 1.508021 1.854510 ESP Fit Center 3661 is at -3.280912 2.328870 1.746233 ESP Fit Center 3662 is at -3.691336 2.218897 1.746233 ESP Fit Center 3663 is at -3.991788 1.918445 1.746233 ESP Fit Center 3664 is at -4.101760 1.508021 1.746233 ESP Fit Center 3665 is at -3.489290 2.689790 1.569432 ESP Fit Center 3666 is at -3.880912 2.547252 1.569432 ESP Fit Center 3667 is at -4.200165 2.279366 1.569432 ESP Fit Center 3668 is at -4.408543 1.918445 1.569432 ESP Fit Center 3669 is at -4.480912 1.508021 1.569432 ESP Fit Center 3670 is at -3.797528 2.961638 1.329478 ESP Fit Center 3671 is at -4.170551 2.768353 1.329478 ESP Fit Center 3672 is at -4.477594 2.481594 1.329478 ESP Fit Center 3673 is at -4.695885 2.122631 1.329478 ESP Fit Center 3674 is at -4.809234 1.718084 1.329478 ESP Fit Center 3675 is at -3.808202 3.269291 1.033661 ESP Fit Center 3676 is at -4.200165 3.100215 1.033661 ESP Fit Center 3677 is at -4.542572 2.845302 1.033661 ESP Fit Center 3678 is at -4.816962 2.518297 1.033661 ESP Fit Center 3679 is at -5.008543 2.136827 1.033661 ESP Fit Center 3680 is at -5.106987 1.721459 1.033661 ESP Fit Center 3681 is at -3.801884 3.520132 0.690971 ESP Fit Center 3682 is at -4.196254 3.374073 0.690971 ESP Fit Center 3683 is at -5.348709 1.718296 0.690971 ESP Fit Center 3684 is at -4.018536 3.639246 0.311819 ESP Fit Center 3685 is at -3.806849 3.812301 -0.092273 ESP Fit Center 3686 is at -1.872534 0.326252 -2.051719 ESP Fit Center 3687 is at -3.386189 3.047115 -2.347536 ESP Fit Center 3688 is at -2.227944 0.380568 -2.347536 ESP Fit Center 3689 is at -1.962808 0.706464 -2.347536 ESP Fit Center 3690 is at -3.072534 2.689790 -2.587490 ESP Fit Center 3691 is at -3.489290 2.689790 -2.587490 ESP Fit Center 3692 is at -4.408543 1.097597 -2.587490 ESP Fit Center 3693 is at -4.200165 0.736676 -2.587490 ESP Fit Center 3694 is at -3.880912 0.468791 -2.587490 ESP Fit Center 3695 is at -3.489290 0.326252 -2.587490 ESP Fit Center 3696 is at -3.072534 0.326252 -2.587490 ESP Fit Center 3697 is at -2.680912 0.468791 -2.587490 ESP Fit Center 3698 is at -2.361659 0.736676 -2.587490 ESP Fit Center 3699 is at -2.153281 1.097597 -2.587490 ESP Fit Center 3700 is at -2.460064 1.508021 -2.764291 ESP Fit Center 3701 is at -2.570037 1.918445 -2.764291 ESP Fit Center 3702 is at -2.870488 2.218897 -2.764291 ESP Fit Center 3703 is at -3.280912 2.328870 -2.764291 ESP Fit Center 3704 is at -3.691336 2.218897 -2.764291 ESP Fit Center 3705 is at -3.991788 1.918445 -2.764291 ESP Fit Center 3706 is at -4.101760 1.508021 -2.764291 ESP Fit Center 3707 is at -3.991788 1.097597 -2.764291 ESP Fit Center 3708 is at -3.691336 0.797146 -2.764291 ESP Fit Center 3709 is at -3.280912 0.687173 -2.764291 ESP Fit Center 3710 is at -2.870488 0.797146 -2.764291 ESP Fit Center 3711 is at -2.570037 1.097597 -2.764291 ESP Fit Center 3712 is at -2.864156 1.508021 -2.872568 ESP Fit Center 3713 is at -3.072534 1.868942 -2.872568 ESP Fit Center 3714 is at -3.489290 1.868942 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4.664490 0.570624 ESP Fit Center 3898 is at -2.665957 4.544116 0.570624 ESP Fit Center 3899 is at -3.025393 4.313121 0.570624 ESP Fit Center 3900 is at -3.305190 3.990218 0.570624 ESP Fit Center 3901 is at -1.428954 4.796100 0.206581 ESP Fit Center 3902 is at -1.833859 4.895900 0.206581 ESP Fit Center 3903 is at -2.250883 4.895900 0.206581 ESP Fit Center 3904 is at -2.655788 4.796100 0.206581 ESP Fit Center 3905 is at -3.025044 4.602300 0.206581 ESP Fit Center 3906 is at -3.337190 4.325762 0.206581 ESP Fit Center 3907 is at -3.574086 3.982559 0.206581 ESP Fit Center 3908 is at -1.625843 5.003583 -0.199236 ESP Fit Center 3909 is at -2.042371 5.050514 -0.199236 ESP Fit Center 3910 is at -2.458899 5.003583 -0.199236 ESP Fit Center 3911 is at -2.854541 4.865142 -0.199236 ESP Fit Center 3912 is at -3.209458 4.642133 -0.199236 ESP Fit Center 3913 is at -3.505851 4.345739 -0.199236 ESP Fit Center 3914 is at -3.728860 3.990823 -0.199236 ESP Fit Center 3915 is at -1.528717 5.028669 -0.626476 ESP Fit Center 3916 is at -1.938424 5.095837 -0.626476 ESP Fit Center 3917 is at -2.352992 5.073360 -0.626476 ESP Fit Center 3918 is at -2.753036 4.962288 -0.626476 ESP Fit Center 3919 is at -3.119850 4.767816 -0.626476 ESP Fit Center 3920 is at -3.436282 4.499036 -0.626476 ESP Fit Center 3921 is at -3.687537 4.168516 -0.626476 ESP Fit Center 3922 is at -1.625843 5.003583 -1.053716 ESP Fit Center 3923 is at -2.042371 5.050514 -1.053716 ESP Fit Center 3924 is at -2.458899 5.003583 -1.053716 ESP Fit Center 3925 is at -2.854541 4.865142 -1.053716 ESP Fit Center 3926 is at -3.209458 4.642133 -1.053716 ESP Fit Center 3927 is at -3.505851 4.345739 -1.053716 ESP Fit Center 3928 is at -3.728860 3.990823 -1.053716 ESP Fit Center 3929 is at -1.428954 4.796100 -1.459533 ESP Fit Center 3930 is at -1.833859 4.895900 -1.459533 ESP Fit Center 3931 is at -2.250883 4.895900 -1.459533 ESP Fit Center 3932 is at -2.655788 4.796100 -1.459533 ESP Fit Center 3933 is at -3.025044 4.602300 -1.459533 ESP Fit Center 3934 is at -3.337190 4.325762 -1.459533 ESP Fit Center 3935 is at -3.574086 3.982559 -1.459533 ESP Fit Center 3936 is at -1.418785 4.544116 -1.823577 ESP Fit Center 3937 is at -1.828740 4.664490 -1.823577 ESP Fit Center 3938 is at -2.256002 4.664490 -1.823577 ESP Fit Center 3939 is at -2.665957 4.544116 -1.823577 ESP Fit Center 3940 is at -3.025393 4.313121 -1.823577 ESP Fit Center 3941 is at -3.305190 3.990218 -1.823577 ESP Fit Center 3942 is at -3.482682 3.601566 -1.823577 ESP Fit Center 3943 is at -1.443821 4.215372 -2.127593 ESP Fit Center 3944 is at -1.834497 4.357567 -2.127593 ESP Fit Center 3945 is at -2.250245 4.357567 -2.127593 ESP Fit Center 3946 is at -2.640921 4.215372 -2.127593 ESP Fit Center 3947 is at -2.959403 3.948134 -2.127593 ESP Fit Center 3948 is at -3.167277 3.588085 -2.127593 ESP Fit Center 3949 is at -1.320923 3.595181 -2.356336 ESP Fit Center 3950 is at -1.625843 3.900101 -2.356336 ESP Fit Center 3951 is at -2.042371 4.011710 -2.356336 ESP Fit Center 3952 is at -2.458899 3.900101 -2.356336 ESP Fit Center 3953 is at -2.763819 3.595181 -2.356336 ESP Fit Center 3954 is at -1.615131 3.178653 -2.498338 ESP Fit Center 3955 is at -1.828751 3.548654 -2.498338 ESP Fit Center 3956 is at -2.255991 3.548654 -2.498338 ESP Fit Center 3957 is at -6.108937 1.423401 0.075320 ESP Fit Center 3958 is at -7.160895 -0.761012 0.075320 ESP Fit Center 3959 is at -6.006871 1.529315 -0.341435 ESP Fit Center 3960 is at -7.062133 0.271703 -0.341435 ESP Fit Center 3961 is at -7.170410 -0.132390 -0.341435 ESP Fit Center 3962 is at -7.206871 -0.549146 -0.341435 ESP Fit Center 3963 is at -7.170410 -0.965901 -0.341435 ESP Fit Center 3964 is at -7.160895 -0.761012 -0.758191 ESP Fit Center 3965 is at -3.986023 -0.549146 -2.596697 ESP Fit Center 3966 is at -5.316389 -4.394938 -0.890677 ESP Fit Center 3967 is at -5.528076 -4.221883 -1.294770 ESP Fit Center 3968 is at -5.111409 -4.322965 -1.294770 ESP Fit Center 3969 is at -4.683142 -4.343366 -1.294770 ESP Fit Center 3970 is at -5.705794 -3.956710 -1.673921 ESP Fit Center 3971 is at -5.311423 -4.102769 -1.673921 ESP Fit Center 3972 is at -6.518083 -1.461852 -2.016612 ESP Fit Center 3973 is at -5.709705 -3.682852 -2.016612 ESP Fit Center 3974 is at -6.205425 -1.476049 -2.312428 ESP Fit Center 3975 is at -6.318773 -1.880595 -2.312428 ESP Fit Center 3976 is at -5.987134 -3.064232 -2.312428 ESP Fit Center 3977 is at -5.918083 -1.680234 -2.552382 ESP Fit Center 3978 is at -5.990452 -2.090658 -2.552382 ESP Fit Center 3979 is at -5.918083 -2.501083 -2.552382 ESP Fit Center 3980 is at -5.501327 -1.680234 -2.729184 ESP Fit Center 3981 is at -3.662475 -3.353381 2.925271 ESP Fit Center 3982 is at -3.362024 -3.052930 2.925271 ESP Fit Center 3983 is at -4.281277 -3.824275 2.748470 ESP Fit Center 3984 is at -3.864521 -3.824275 2.748470 ESP Fit Center 3985 is at -3.472899 -3.681736 2.748470 ESP Fit Center 3986 is at -4.962538 -3.902837 2.508515 ESP Fit Center 3987 is at -4.589515 -4.096122 2.508515 ESP Fit Center 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2.366700 ESP Fit Center 4620 is at -3.858021 -0.633905 2.366700 ESP Fit Center 4621 is at -4.262926 -0.534105 2.366700 ESP Fit Center 4622 is at -4.679949 -0.534105 2.366700 ESP Fit Center 4623 is at -5.766256 -1.104243 2.366700 ESP Fit Center 4624 is at -6.003153 -1.447447 2.366700 ESP Fit Center 4625 is at -6.151031 -1.837370 2.366700 ESP Fit Center 4626 is at -6.201298 -2.251353 2.366700 ESP Fit Center 4627 is at -6.151031 -2.665336 2.366700 ESP Fit Center 4628 is at -6.003153 -3.055259 2.366700 ESP Fit Center 4629 is at -5.766256 -3.398462 2.366700 ESP Fit Center 4630 is at -5.454110 -3.675000 2.366700 ESP Fit Center 4631 is at -6.157926 -1.439183 1.960884 ESP Fit Center 4632 is at -6.296368 -1.834824 1.960884 ESP Fit Center 4633 is at -6.343299 -2.251353 1.960884 ESP Fit Center 4634 is at -6.296368 -2.667881 1.960884 ESP Fit Center 4635 is at -6.157926 -3.063523 1.960884 ESP Fit Center 4636 is at -6.380182 -2.043764 1.533643 ESP Fit Center 4637 is at -6.380182 -2.458941 1.533643 ESP Fit Center 4638 is at 1.887343 -4.026825 -0.251708 ESP Fit Center 4639 is at 1.771420 -4.218893 -0.612954 ESP Fit Center 4640 is at 2.114927 -4.459419 -0.612954 ESP Fit Center 4641 is at 2.494982 -4.636641 -0.612954 ESP Fit Center 4642 is at 2.900037 -4.745175 -0.612954 ESP Fit Center 4643 is at 1.291389 -3.953214 -1.004383 ESP Fit Center 4644 is at 1.578626 -4.265237 -1.004383 ESP Fit Center 4645 is at 1.913303 -4.525726 -1.004383 ESP Fit Center 4646 is at 2.286291 -4.727577 -1.004383 ESP Fit Center 4647 is at 2.687415 -4.865283 -1.004383 ESP Fit Center 4648 is at 3.105734 -4.935088 -1.004383 ESP Fit Center 4649 is at 1.160333 -3.943487 -1.416355 ESP Fit Center 4650 is at 2.900613 -5.009932 -1.416355 ESP Fit Center 4651 is at 3.317786 -5.042765 -1.416355 ESP Fit Center 4652 is at 3.734959 -5.009932 -1.416355 ESP Fit Center 4653 is at 6.017786 -2.376006 -1.838728 ESP Fit Center 4654 is at 3.831842 -5.026618 -1.838728 ESP Fit Center 4655 is at 4.230431 -4.917084 -1.838728 ESP Fit Center 4656 is at 5.986143 -2.788159 -1.838728 ESP Fit Center 4657 is at 4.141859 -4.912244 -2.261101 ESP Fit Center 4658 is at 4.528469 -4.752105 -2.261101 ESP Fit Center 4659 is at 4.885267 -4.533459 -2.261101 ESP Fit Center 4660 is at 5.203469 -4.261689 -2.261101 ESP Fit Center 4661 is at 5.475239 -3.943487 -2.261101 ESP Fit Center 4662 is at 5.693885 -3.586689 -2.261101 ESP Fit Center 4663 is at 5.854024 -3.200080 -2.261101 ESP Fit Center 4664 is at 5.951712 -2.793179 -2.261101 ESP Fit Center 4665 is at 4.349280 -4.727577 -2.673074 ESP Fit Center 4666 is at 4.722268 -4.525726 -2.673074 ESP Fit Center 4667 is at 5.056945 -4.265237 -2.673074 ESP Fit Center 4668 is at 5.344182 -3.953214 -2.673074 ESP Fit Center 4669 is at 5.576145 -3.598169 -2.673074 ESP Fit Center 4670 is at 5.746505 -3.209786 -2.673074 ESP Fit Center 4671 is at 5.850616 -2.798661 -2.673074 ESP Fit Center 4672 is at 4.520644 -4.459419 -3.064503 ESP Fit Center 4673 is at 4.864151 -4.218893 -3.064503 ESP Fit Center 4674 is at 5.160672 -3.922372 -3.064503 ESP Fit Center 4675 is at 5.401198 -3.578865 -3.064503 ESP Fit Center 4676 is at 5.578421 -3.198810 -3.064503 ESP Fit Center 4677 is at 2.603356 -0.311797 -3.425749 ESP Fit Center 4678 is at 1.143331 -2.168371 -3.425749 ESP Fit Center 4679 is at 4.584830 -4.155322 -3.425749 ESP Fit Center 4680 is at 4.898671 -3.883377 -3.425749 ESP Fit Center 4681 is at 5.155374 -3.556953 -3.425749 ESP Fit Center 4682 is at 5.345662 -3.187845 -3.425749 ESP Fit Center 4683 is at 2.489420 -0.655887 -3.747917 ESP Fit Center 4684 is at 2.127426 -0.883343 -3.747917 ESP Fit Center 4685 is at 1.825122 -1.185647 -3.747917 ESP Fit Center 4686 is at 1.597666 -1.547640 -3.747917 ESP Fit Center 4687 is at 1.456465 -1.951172 -3.747917 ESP Fit Center 4688 is at 4.508145 -3.868670 -3.747917 ESP Fit Center 4689 is at 4.810449 -3.566365 -3.747917 ESP Fit Center 4690 is at 5.037905 -3.204372 -3.747917 ESP Fit Center 4691 is at 2.524275 -1.001606 -4.023074 ESP Fit Center 4692 is at 2.195593 -1.253813 -4.023074 ESP Fit Center 4693 is at 1.943386 -1.582496 -4.023074 ESP Fit Center 4694 is at 1.784842 -1.965255 -4.023074 ESP Fit Center 4695 is at 4.439978 -3.498199 -4.023074 ESP Fit Center 4696 is at 4.692185 -3.169516 -4.023074 ESP Fit Center 4697 is at 2.704898 -1.314454 -4.244446 ESP Fit Center 4698 is at 2.378788 -1.588093 -4.244446 ESP Fit Center 4699 is at 2.165934 -1.956767 -4.244446 ESP Fit Center 4700 is at 4.256783 -3.163919 -4.244446 ESP Fit Center 4701 is at 4.469637 -2.795246 -4.244446 ESP Fit Center 4702 is at 2.900613 -1.653441 -4.406581 ESP Fit Center 4703 is at 2.595221 -1.958833 -4.406581 ESP Fit Center 4704 is at 4.040350 -2.793179 -4.406581 ESP Fit Center 4705 is at 3.740159 -2.376006 -4.505487 ESP Fit Center 4706 is at 3.528972 -2.010220 -4.505487 ESP Fit Center 4707 is at 3.106599 -2.010220 -4.505487 ESP Fit Center 4708 is at 3.317786 -2.376006 -4.538728 ESP Fit Center 4709 is at 1.989374 -4.682555 -1.300768 ESP Fit Center 4710 is at 2.372270 -4.847720 -1.300768 ESP Fit Center 4711 is at 1.064309 -3.938871 -1.674204 ESP Fit Center 4712 is at 1.272903 -4.300168 -1.674204 ESP Fit Center 4713 is at 1.552058 -4.610200 -1.674204 ESP Fit Center 4714 is at 1.889572 -4.855418 -1.674204 ESP Fit Center 4715 is at 2.270693 -5.025104 -1.674204 ESP Fit Center 4716 is at 2.678767 -5.111843 -1.674204 ESP Fit Center 4717 is at 3.095956 -5.111843 -1.674204 ESP Fit Center 4718 is at 0.809572 -3.540493 -2.079405 ESP Fit Center 4719 is at 0.930126 -3.937909 -2.079405 ESP Fit Center 4720 is at 1.125896 -4.304169 -2.079405 ESP Fit Center 4721 is at 1.389358 -4.625198 -2.079405 ESP Fit Center 4722 is at 1.710388 -4.888661 -2.079405 ESP Fit Center 4723 is at 2.076648 -5.084431 -2.079405 ESP Fit Center 4724 is at 2.474063 -5.204985 -2.079405 ESP Fit Center 4725 is at 2.887361 -5.245692 -2.079405 ESP Fit Center 4726 is at 3.300660 -5.204985 -2.079405 ESP Fit Center 4727 is at 3.698075 -5.084431 -2.079405 ESP Fit Center 4728 is at 0.737142 -3.332516 -2.500800 ESP Fit Center 4729 is at 0.814857 -3.735738 -2.500800 ESP Fit Center 4730 is at 0.967477 -4.116965 -2.500800 ESP Fit Center 4731 is at 1.189487 -4.462419 -2.500800 ESP Fit Center 4732 is at 1.472862 -4.759614 -2.500800 ESP Fit Center 4733 is at 1.807361 -4.997810 -2.500800 ESP Fit Center 4734 is at 2.180895 -5.168397 -2.500800 ESP Fit Center 4735 is at 2.579961 -5.265210 -2.500800 ESP Fit Center 4736 is at 2.990138 -5.284749 -2.500800 ESP Fit Center 4737 is at 3.396601 -5.226308 -2.500800 ESP Fit Center 4738 is at 3.784658 -5.092000 -2.500800 ESP Fit Center 4739 is at 4.140284 -4.886679 -2.500800 ESP Fit Center 4740 is at 0.768865 -3.127195 -2.922195 ESP Fit Center 4741 is at 0.809572 -3.540493 -2.922195 ESP Fit Center 4742 is at 0.930126 -3.937909 -2.922195 ESP Fit Center 4743 is at 1.125896 -4.304169 -2.922195 ESP Fit Center 4744 is at 1.389358 -4.625198 -2.922195 ESP Fit Center 4745 is at 1.710388 -4.888661 -2.922195 ESP Fit Center 4746 is at 2.076648 -5.084431 -2.922195 ESP Fit Center 4747 is at 2.474063 -5.204985 -2.922195 ESP Fit Center 4748 is at 2.887361 -5.245692 -2.922195 ESP Fit Center 4749 is at 3.300660 -5.204985 -2.922195 ESP Fit Center 4750 is at 3.698075 -5.084431 -2.922195 ESP Fit Center 4751 is at 4.064335 -4.888661 -2.922195 ESP Fit Center 4752 is at 4.385364 -4.625198 -2.922195 ESP Fit Center 4753 is at 1.064309 -2.315520 -3.327396 ESP Fit Center 4754 is at 0.935390 -2.712291 -3.327396 ESP Fit Center 4755 is at 0.891782 -3.127195 -3.327396 ESP Fit Center 4756 is at 0.935390 -3.542100 -3.327396 ESP Fit Center 4757 is at 1.064309 -3.938871 -3.327396 ESP Fit Center 4758 is at 1.272903 -4.300168 -3.327396 ESP Fit Center 4759 is at 1.552058 -4.610200 -3.327396 ESP Fit Center 4760 is at 1.889572 -4.855418 -3.327396 ESP Fit Center 4761 is at 2.270693 -5.025104 -3.327396 ESP Fit Center 4762 is at 2.678767 -5.111843 -3.327396 ESP Fit Center 4763 is at 3.095956 -5.111843 -3.327396 ESP Fit Center 4764 is at 3.504029 -5.025104 -3.327396 ESP Fit Center 4765 is at 3.885151 -4.855418 -3.327396 ESP Fit Center 4766 is at 4.222665 -4.610200 -3.327396 ESP Fit Center 4767 is at 4.501819 -4.300168 -3.327396 ESP Fit Center 4768 is at 1.199698 -2.512936 -3.700832 ESP Fit Center 4769 is at 1.103531 -2.918695 -3.700832 ESP Fit Center 4770 is at 1.103531 -3.335695 -3.700832 ESP Fit Center 4771 is at 1.199698 -3.741455 -3.700832 ESP Fit Center 4772 is at 1.386847 -4.114099 -3.700832 ESP Fit Center 4773 is at 1.654889 -4.433540 -3.700832 ESP Fit Center 4774 is at 1.989374 -4.682555 -3.700832 ESP Fit Center 4775 is at 2.372270 -4.847720 -3.700832 ESP Fit Center 4776 is at 2.782935 -4.920131 -3.700832 ESP Fit Center 4777 is at 3.199229 -4.895885 -3.700832 ESP Fit Center 4778 is at 3.598711 -4.776288 -3.700832 ESP Fit Center 4779 is at 3.959843 -4.567788 -3.700832 ESP Fit Center 4780 is at 4.263158 -4.281625 -3.700832 ESP Fit Center 4781 is at 1.702578 -2.163303 -4.028151 ESP Fit Center 4782 is at 1.486458 -2.518697 -4.028151 ESP Fit Center 4783 is at 1.374237 -2.919221 -4.028151 ESP Fit Center 4784 is at 1.374237 -3.335170 -4.028151 ESP Fit Center 4785 is at 1.486458 -3.735693 -4.028151 ESP Fit Center 4786 is at 1.702578 -4.091088 -4.028151 ESP Fit Center 4787 is at 2.006568 -4.374995 -4.028151 ESP Fit Center 4788 is at 2.375883 -4.566358 -4.028151 ESP Fit Center 4789 is at 2.783131 -4.650985 -4.028151 ESP Fit Center 4790 is at 3.198110 -4.622600 -4.028151 ESP Fit Center 4791 is at 3.590042 -4.483307 -4.028151 ESP Fit Center 4792 is at 3.929859 -4.243438 -4.028151 ESP Fit Center 4793 is at 4.192359 -3.920782 -4.028151 ESP Fit Center 4794 is at 1.968084 -2.355830 -4.296774 ESP Fit Center 4795 is at 1.759700 -2.716760 -4.296774 ESP Fit Center 4796 is at 1.687330 -3.127195 -4.296774 ESP Fit Center 4797 is at 1.759700 -3.537630 -4.296774 ESP Fit Center 4798 is at 1.968084 -3.898561 -4.296774 ESP Fit Center 4799 is at 2.287346 -4.166453 -4.296774 ESP Fit Center 4800 is at 2.678978 -4.308996 -4.296774 ESP Fit Center 4801 is at 3.095745 -4.308996 -4.296774 ESP Fit Center 4802 is at 3.487377 -4.166453 -4.296774 ESP Fit Center 4803 is at 3.806639 -3.898561 -4.296774 ESP Fit Center 4804 is at 4.015022 -3.537630 -4.296774 ESP Fit Center 4805 is at 3.713958 -3.127195 -4.496380 ESP Fit Center 4806 is at 2.474063 -2.411342 -4.496380 ESP Fit Center 4807 is at 2.171508 -2.713897 -4.496380 ESP Fit Center 4808 is at 2.060765 -3.127195 -4.496380 ESP Fit Center 4809 is at 2.171508 -3.540493 -4.496380 ESP Fit Center 4810 is at 2.474063 -3.843049 -4.496380 ESP Fit Center 4811 is at 2.887361 -3.953792 -4.496380 ESP Fit Center 4812 is at 3.300660 -3.843049 -4.496380 ESP Fit Center 4813 is at 3.603215 -3.540493 -4.496380 ESP Fit Center 4814 is at 3.308757 -3.127195 -4.619296 ESP Fit Center 4815 is at 3.098059 -2.762256 -4.619296 ESP Fit Center 4816 is at 2.676664 -2.762256 -4.619296 ESP Fit Center 4817 is at 2.465966 -3.127195 -4.619296 ESP Fit Center 4818 is at 2.676664 -3.492134 -4.619296 ESP Fit Center 4819 is at 3.098059 -3.492134 -4.619296 ESP Fit Center 4820 is at 2.887361 -3.127195 -4.660800 ESP Fit Center 4821 is at 5.528069 -3.664009 0.128601 ESP Fit Center 4822 is at 5.918708 -2.857977 -0.244835 ESP Fit Center 4823 is at 4.131723 -4.842625 -0.244835 ESP Fit Center 4824 is at 4.539796 -4.755887 -0.244835 ESP Fit Center 4825 is at 4.920918 -4.586200 -0.244835 ESP Fit Center 4826 is at 5.258432 -4.340982 -0.244835 ESP Fit Center 4827 is at 5.537586 -4.030950 -0.244835 ESP Fit Center 4828 is at 5.746181 -3.669653 -0.244835 ESP Fit Center 4829 is at 5.875100 -3.272882 -0.244835 ESP Fit Center 4830 is at 6.041624 -2.857977 -0.650036 ESP Fit Center 4831 is at 3.112415 -4.815213 -0.650036 ESP Fit Center 4832 is at 3.509830 -4.935767 -0.650036 ESP Fit Center 4833 is at 3.923128 -4.976474 -0.650036 ESP Fit Center 4834 is at 4.336426 -4.935767 -0.650036 ESP Fit Center 4835 is at 4.733841 -4.815213 -0.650036 ESP Fit Center 4836 is at 5.100101 -4.619443 -0.650036 ESP Fit Center 4837 is at 5.421131 -4.355980 -0.650036 ESP Fit Center 4838 is at 5.684593 -4.034951 -0.650036 ESP Fit Center 4839 is at 5.880363 -3.668691 -0.650036 ESP Fit Center 4840 is at 6.000918 -3.271275 -0.650036 ESP Fit Center 4841 is at 6.083128 -2.857977 -1.071431 ESP Fit Center 4842 is at 3.615728 -4.995992 -1.071431 ESP Fit Center 4843 is at 4.025905 -5.015531 -1.071431 ESP Fit Center 4844 is at 4.432367 -4.957090 -1.071431 ESP Fit Center 4845 is at 4.820424 -4.822782 -1.071431 ESP Fit Center 4846 is at 5.176051 -4.617461 -1.071431 ESP Fit Center 4847 is at 5.486394 -4.348548 -1.071431 ESP Fit Center 4848 is at 5.740236 -4.025762 -1.071431 ESP Fit Center 4849 is at 5.928403 -3.660768 -1.071431 ESP Fit Center 4850 is at 6.044094 -3.266760 -1.071431 ESP Fit Center 4851 is at 6.041624 -2.857977 -1.492826 ESP Fit Center 4852 is at 6.000918 -2.444679 -1.492826 ESP Fit Center 4853 is at 4.336426 -4.935767 -1.492826 ESP Fit Center 4854 is at 4.733841 -4.815213 -1.492826 ESP Fit Center 4855 is at 5.100101 -4.619443 -1.492826 ESP Fit Center 4856 is at 5.421131 -4.355980 -1.492826 ESP Fit Center 4857 is at 5.684593 -4.034951 -1.492826 ESP Fit Center 4858 is at 5.880363 -3.668691 -1.492826 ESP Fit Center 4859 is at 6.000918 -3.271275 -1.492826 ESP Fit Center 4860 is at 4.920918 -4.586200 -1.898027 ESP Fit Center 4861 is at 5.258432 -4.340982 -1.898027 ESP Fit Center 4862 is at 5.537586 -4.030950 -1.898027 ESP Fit Center 4863 is at 5.746181 -3.669653 -1.898027 ESP Fit Center 4864 is at 5.875100 -3.272882 -1.898027 ESP Fit Center 4865 is at 6.043085 -2.109228 -1.992011 ESP Fit Center 4866 is at 6.125295 -1.695930 -2.413406 ESP Fit Center 4867 is at 6.086261 -1.287147 -2.413406 ESP Fit Center 4868 is at 5.970569 -2.498721 -2.413406 ESP Fit Center 4869 is at 6.086261 -2.104712 -2.413406 ESP Fit Center 4870 is at 6.083791 -1.695930 -2.834801 ESP Fit Center 4871 is at 6.043085 -1.282632 -2.834801 ESP Fit Center 4872 is at 5.922530 -0.885216 -2.834801 ESP Fit Center 4873 is at 5.726760 -0.518956 -2.834801 ESP Fit Center 4874 is at 5.463298 -0.197927 -2.834801 ESP Fit Center 4875 is at 5.142268 0.065536 -2.834801 ESP Fit Center 4876 is at 4.776008 0.261306 -2.834801 ESP Fit Center 4877 is at 5.922530 -2.506643 -2.834801 ESP Fit Center 4878 is at 6.043085 -2.109228 -2.834801 ESP Fit Center 4879 is at 5.960874 -1.695930 -3.240002 ESP Fit Center 4880 is at 5.917266 -1.281025 -3.240002 ESP Fit Center 4881 is at 5.788347 -0.884254 -3.240002 ESP Fit Center 4882 is at 5.579753 -0.522957 -3.240002 ESP Fit Center 4883 is at 5.300598 -0.212925 -3.240002 ESP Fit Center 4884 is at 4.963085 0.032293 -3.240002 ESP Fit Center 4885 is at 4.581963 0.201979 -3.240002 ESP Fit Center 4886 is at 4.173890 0.288718 -3.240002 ESP Fit Center 4887 is at 3.756700 0.288718 -3.240002 ESP Fit Center 4888 is at 5.579753 -2.868902 -3.240002 ESP Fit Center 4889 is at 5.788347 -2.507605 -3.240002 ESP Fit Center 4890 is at 5.917266 -2.110834 -3.240002 ESP Fit Center 4891 is at 5.761269 -1.695930 -3.613438 ESP Fit Center 4892 is at 5.712858 -1.281749 -3.613438 ESP Fit Center 4893 is at 5.570236 -0.889898 -3.613438 ESP Fit Center 4894 is at 5.341091 -0.541500 -3.613438 ESP Fit Center 4895 is at 5.037776 -0.255337 -3.613438 ESP Fit Center 4896 is at 4.676644 -0.046837 -3.613438 ESP Fit Center 4897 is at 4.277162 0.072760 -3.613438 ESP Fit Center 4898 is at 3.860868 0.097006 -3.613438 ESP Fit Center 4899 is at 3.450203 0.024595 -3.613438 ESP Fit Center 4900 is at 3.067307 -0.140570 -3.613438 ESP Fit Center 4901 is at 2.732822 -0.389585 -3.613438 ESP Fit Center 4902 is at 5.341091 -2.850360 -3.613438 ESP Fit Center 4903 is at 5.570236 -2.501962 -3.613438 ESP Fit Center 4904 is at 5.712858 -2.110110 -3.613438 ESP Fit Center 4905 is at 5.492645 -1.695930 -3.940757 ESP Fit Center 4906 is at 5.436007 -1.283855 -3.940757 ESP Fit Center 4907 is at 5.270293 -0.902343 -3.940757 ESP Fit Center 4908 is at 5.007793 -0.579687 -3.940757 ESP Fit Center 4909 is at 4.667975 -0.339818 -3.940757 ESP Fit Center 4910 is at 4.276043 -0.200525 -3.940757 ESP Fit Center 4911 is at 3.861065 -0.172140 -3.940757 ESP Fit Center 4912 is at 3.453816 -0.256767 -3.940757 ESP Fit Center 4913 is at 3.084502 -0.448130 -3.940757 ESP Fit Center 4914 is at 2.780512 -0.732037 -3.940757 ESP Fit Center 4915 is at 5.007793 -2.812172 -3.940757 ESP Fit Center 4916 is at 5.270293 -2.489517 -3.940757 ESP Fit Center 4917 is at 5.436007 -2.108004 -3.940757 ESP Fit Center 4918 is at 5.165326 -1.695930 -4.209380 ESP Fit Center 4919 is at 5.092956 -1.285495 -4.209380 ESP Fit Center 4920 is at 4.884572 -0.924564 -4.209380 ESP Fit Center 4921 is at 4.565310 -0.656672 -4.209380 ESP Fit Center 4922 is at 4.173678 -0.514129 -4.209380 ESP Fit Center 4923 is at 3.756911 -0.514129 -4.209380 ESP Fit Center 4924 is at 3.365279 -0.656672 -4.209380 ESP Fit Center 4925 is at 3.046017 -0.924564 -4.209380 ESP Fit Center 4926 is at 4.565310 -2.735188 -4.209380 ESP Fit Center 4927 is at 4.884572 -2.467295 -4.209380 ESP Fit Center 4928 is at 5.092956 -2.106365 -4.209380 ESP Fit Center 4929 is at 4.791891 -1.695930 -4.408986 ESP Fit Center 4930 is at 4.681148 -1.282632 -4.408986 ESP Fit Center 4931 is at 4.378593 -0.980076 -4.408986 ESP Fit Center 4932 is at 3.965295 -0.869333 -4.408986 ESP Fit Center 4933 is at 3.551997 -0.980076 -4.408986 ESP Fit Center 4934 is at 3.249441 -1.282632 -4.408986 ESP Fit Center 4935 is at 4.378593 -2.411783 -4.408986 ESP Fit Center 4936 is at 4.681148 -2.109228 -4.408986 ESP Fit Center 4937 is at 4.386690 -1.695930 -4.531902 ESP Fit Center 4938 is at 4.175992 -1.330991 -4.531902 ESP Fit Center 4939 is at 3.754597 -1.330991 -4.531902 ESP Fit Center 4940 is at 3.543900 -1.695930 -4.531902 ESP Fit Center 4941 is at 3.754597 -2.060869 -4.531902 ESP Fit Center 4942 is at 4.175992 -2.060869 -4.531902 ESP Fit Center 4943 is at 3.965295 -1.695930 -4.573406 ESP Fit Center 4944 is at 1.291902 -3.196993 0.533272 ESP Fit Center 4945 is at 0.374341 -2.615183 0.204832 ESP Fit Center 4946 is at 0.618193 -2.965535 0.204832 ESP Fit Center 4947 is at 0.927579 -3.259628 0.204832 ESP Fit Center 4948 is at 1.289833 -3.485423 0.204832 ESP Fit Center 4949 is at 0.067003 -2.425016 -0.161205 ESP Fit Center 4950 is at 0.256827 -2.806234 -0.161205 ESP Fit Center 4951 is at 0.513467 -3.146081 -0.161205 ESP Fit Center 4952 is at 0.828185 -3.432984 -0.161205 ESP Fit Center 4953 is at 1.190262 -3.657173 -0.161205 ESP Fit Center 4954 is at 1.587369 -3.811013 -0.161205 ESP Fit Center 4955 is at -0.076650 -2.426878 -0.554854 ESP Fit Center 4956 is at 0.103311 -2.812805 -0.554854 ESP Fit Center 4957 is at 0.347553 -3.161619 -0.554854 ESP Fit Center 4958 is at 0.648656 -3.462722 -0.554854 ESP Fit Center 4959 is at 0.997470 -3.706964 -0.554854 ESP Fit Center 4960 is at 1.383397 -3.886925 -0.554854 ESP Fit Center 4961 is at -0.211443 -2.224177 -0.965378 ESP Fit Center 4962 is at -0.069539 -2.625807 -0.965378 ESP Fit Center 4963 is at 0.138201 -2.997677 -0.965378 ESP Fit Center 4964 is at 0.405799 -3.329091 -0.965378 ESP Fit Center 4965 is at 0.725557 -3.610513 -0.965378 ESP Fit Center 4966 is at 1.088276 -3.833848 -0.965378 ESP Fit Center 4967 is at -0.211443 -2.224177 -1.381578 ESP Fit Center 4968 is at -0.069539 -2.625807 -1.381578 ESP Fit Center 4969 is at 0.138201 -2.997677 -1.381578 ESP Fit Center 4970 is at 0.405799 -3.329091 -1.381578 ESP Fit Center 4971 is at 0.725557 -3.610513 -1.381578 ESP Fit Center 4972 is at 1.088276 -3.833848 -1.381578 ESP Fit Center 4973 is at -0.223974 -1.591361 -1.792101 ESP Fit Center 4974 is at -0.186861 -2.015564 -1.792101 ESP Fit Center 4975 is at -0.076650 -2.426878 -1.792101 ESP Fit Center 4976 is at 0.103311 -2.812805 -1.792101 ESP Fit Center 4977 is at 0.347553 -3.161619 -1.792101 ESP Fit Center 4978 is at 0.648656 -3.462722 -1.792101 ESP Fit Center 4979 is at 0.256827 -0.376487 -2.185750 ESP Fit Center 4980 is at 0.067003 -0.757706 -2.185750 ESP Fit Center 4981 is at -0.049541 -1.167313 -2.185750 ESP Fit Center 4982 is at -0.088835 -1.591361 -2.185750 ESP Fit Center 4983 is at -0.049541 -2.015408 -2.185750 ESP Fit Center 4984 is at 0.067003 -2.425016 -2.185750 ESP Fit Center 4985 is at 0.256827 -2.806234 -2.185750 ESP Fit Center 4986 is at 0.513467 -3.146081 -2.185750 ESP Fit Center 4987 is at 0.618193 -0.217187 -2.551787 ESP Fit Center 4988 is at 0.374341 -0.567539 -2.551787 ESP Fit Center 4989 is at 0.206005 -0.959806 -2.551787 ESP Fit Center 4990 is at 0.120079 -1.377930 -2.551787 ESP Fit Center 4991 is at 0.120079 -1.804791 -2.551787 ESP Fit Center 4992 is at 0.206005 -2.222915 -2.551787 ESP Fit Center 4993 is at 0.374341 -2.615183 -2.551787 ESP Fit Center 4994 is at 0.618193 -2.965535 -2.551787 ESP Fit Center 4995 is at 0.946606 -0.242792 -2.880227 ESP Fit Center 4996 is at 0.669900 -0.572558 -2.880227 ESP Fit Center 4997 is at 0.476701 -0.957247 -2.880227 ESP Fit Center 4998 is at 0.377426 -1.376122 -2.880227 ESP Fit Center 4999 is at 0.377426 -1.806600 -2.880227 ESP Fit Center 5000 is at 0.476701 -2.225474 -2.880227 ESP Fit Center 5001 is at 0.669900 -2.610164 -2.880227 ESP Fit Center 5002 is at 1.700582 -0.132914 -3.162112 ESP Fit Center 5003 is at 1.326319 -0.326842 -3.162112 ESP Fit Center 5004 is at 1.018256 -0.614553 -3.162112 ESP Fit Center 5005 is at 0.799240 -0.974709 -3.162112 ESP Fit Center 5006 is at 0.685515 -1.380600 -3.162112 ESP Fit Center 5007 is at 0.685515 -1.802122 -3.162112 ESP Fit Center 5008 is at 0.799240 -2.208012 -3.162112 ESP Fit Center 5009 is at 2.010643 -0.410195 -3.389752 ESP Fit Center 5010 is at 1.619221 -0.552661 -3.389752 ESP Fit Center 5011 is at 1.300130 -0.820409 -3.389752 ESP Fit Center 5012 is at 1.091859 -1.181146 -3.389752 ESP Fit Center 5013 is at 1.019527 -1.591361 -3.389752 ESP Fit Center 5014 is at 1.091859 -2.001575 -3.389752 ESP Fit Center 5015 is at 1.809793 -0.882742 -3.556937 ESP Fit Center 5016 is at 1.510295 -1.182239 -3.556937 ESP Fit Center 5017 is at 3.989490 0.750959 2.696965 ESP Fit Center 5018 is at 3.653977 1.008407 2.696965 ESP Fit Center 5019 is at 3.263264 1.170246 2.696965 ESP Fit Center 5020 is at 2.843977 1.225446 2.696965 ESP Fit Center 5021 is at 2.424690 1.170246 2.696965 ESP Fit Center 5022 is at 2.033977 1.008407 2.696965 ESP Fit Center 5023 is at 4.634067 0.433630 2.461507 ESP Fit Center 5024 is at 4.414181 0.799084 2.461507 ESP Fit Center 5025 is at 4.120873 1.108725 2.461507 ESP Fit Center 5026 is at 3.767860 1.348074 2.461507 ESP Fit Center 5027 is at 3.371646 1.505939 2.461507 ESP Fit Center 5028 is at 2.950760 1.574940 2.461507 ESP Fit Center 5029 is at 4.980295 0.433060 2.182068 ESP Fit Center 5030 is at 4.791847 0.811516 2.182068 ESP Fit Center 5031 is at 4.537066 1.148900 2.182068 ESP Fit Center 5032 is at 4.224629 1.433724 2.182068 ESP Fit Center 5033 is at 3.865175 1.656288 2.182068 ESP Fit Center 5034 is at 3.470946 1.809014 2.182068 ESP Fit Center 5035 is at 5.275167 0.440075 1.863430 ESP Fit Center 5036 is at 5.104633 0.828852 1.863430 ESP Fit Center 5037 is at 4.872435 1.184258 1.863430 ESP Fit Center 5038 is at 4.584906 1.496598 1.863430 ESP Fit Center 5039 is at 4.249888 1.757353 1.863430 ESP Fit Center 5040 is at 5.372026 0.822890 1.511043 ESP Fit Center 5041 is at 5.162339 1.186078 1.511043 ESP Fit Center 5042 is at 4.900864 1.513958 1.511043 ESP Fit Center 5043 is at 4.593441 1.799204 1.511043 ESP Fit Center 5044 is at 5.382499 1.191690 1.130937 ESP Fit Center 5045 is at 5.137031 1.529547 1.130937 ESP Fit Center 5046 is at 4.846932 1.829953 1.130937 ESP Fit Center 5047 is at 5.300085 1.545015 0.729616 ESP Fit Center 5048 is at 5.019651 1.855076 0.729616 ESP Fit Center 5049 is at 0.522903 -2.493842 0.729616 ESP Fit Center 5050 is at 0.823420 -2.784480 0.729616 ESP Fit Center 5051 is at 1.159995 -3.032469 0.729616 ESP Fit Center 5052 is at 5.392451 1.560959 0.313947 ESP Fit Center 5053 is at 5.115403 1.876872 0.313947 ESP Fit Center 5054 is at 5.171429 1.859457 -0.108957 ESP Fit Center 5055 is at 5.115403 1.876872 -0.531862 ESP Fit Center 5056 is at 5.019651 1.855076 -0.947531 ESP Fit Center 5057 is at 4.846932 1.829953 -1.348852 ESP Fit Center 5058 is at 4.900864 1.513958 -1.728957 ESP Fit Center 5059 is at 4.593441 1.799204 -1.728957 ESP Fit Center 5060 is at 4.584906 1.496598 -2.081345 ESP Fit Center 5061 is at 4.249888 1.757353 -2.081345 ESP Fit Center 5062 is at 0.308570 0.028531 -2.081345 ESP Fit Center 5063 is at 4.537066 1.148900 -2.399983 ESP Fit Center 5064 is at 4.224629 1.433724 -2.399983 ESP Fit Center 5065 is at 3.865175 1.656288 -2.399983 ESP Fit Center 5066 is at 0.707659 0.433060 -2.399983 ESP Fit Center 5067 is at 0.591960 0.026421 -2.399983 ESP Fit Center 5068 is at 4.414181 0.799084 -2.679422 ESP Fit Center 5069 is at 4.120873 1.108725 -2.679422 ESP Fit Center 5070 is at 3.767860 1.348074 -2.679422 ESP Fit Center 5071 is at 1.153923 0.622318 -2.679422 ESP Fit Center 5072 is at 0.974838 0.235232 -2.679422 ESP Fit Center 5073 is at 4.246938 0.415446 -2.914880 ESP Fit Center 5074 is at 3.989490 0.750959 -2.914880 ESP Fit Center 5075 is at 3.653977 1.008407 -2.914880 ESP Fit Center 5076 is at 3.263264 1.170246 -2.914880 ESP Fit Center 5077 is at 2.843977 1.225446 -2.914880 ESP Fit Center 5078 is at 2.424690 1.170246 -2.914880 ESP Fit Center 5079 is at 2.033977 1.008407 -2.914880 ESP Fit Center 5080 is at 1.698464 0.750959 -2.914880 ESP Fit Center 5081 is at 1.441016 0.415446 -2.914880 ESP Fit Center 5082 is at 1.279177 0.024733 -2.914880 ESP Fit Center 5083 is at 3.793791 0.402435 -3.102327 ESP Fit Center 5084 is at 3.463924 0.679226 -3.102327 ESP Fit Center 5085 is at 3.059282 0.826504 -3.102327 ESP Fit Center 5086 is at 2.628672 0.826504 -3.102327 ESP Fit Center 5087 is at 2.224030 0.679226 -3.102327 ESP Fit Center 5088 is at 1.894163 0.402435 -3.102327 ESP Fit Center 5089 is at 1.678858 0.029515 -3.102327 ESP Fit Center 5090 is at 3.263264 0.331672 -3.238557 ESP Fit Center 5091 is at 2.843977 0.444020 -3.238557 ESP Fit Center 5092 is at 2.424690 0.331672 -3.238557 ESP Fit Center 5093 is at 2.117751 0.024733 -3.238557 ESP Fit Center 5094 is at 2.632525 -0.028308 -3.321239 ESP Fit Center 5095 is at 2.795511 1.847925 2.364258 ESP Fit Center 5096 is at 3.317336 1.913272 2.202123 ESP Fit Center 5097 is at 3.752738 1.918870 1.980751 ESP Fit Center 5098 is at 3.500531 2.247553 1.980751 ESP Fit Center 5099 is at 3.871002 2.315719 1.705593 ESP Fit Center 5100 is at 3.568698 2.618023 1.705593 ESP Fit Center 5101 is at 4.215927 2.306306 1.383425 ESP Fit Center 5102 is at 3.959224 2.632731 1.383425 ESP Fit Center 5103 is at 3.645383 2.904675 1.383425 ESP Fit Center 5104 is at 4.461751 2.328219 1.022179 ESP Fit Center 5105 is at 4.221225 2.671725 1.022179 ESP Fit Center 5106 is at 3.924704 2.968246 1.022179 ESP Fit Center 5107 is at 4.636697 2.347523 0.630751 ESP Fit Center 5108 is at 4.404735 2.702568 0.630751 ESP Fit Center 5109 is at 4.117497 3.014590 0.630751 ESP Fit Center 5110 is at 3.782820 3.275080 0.630751 ESP Fit Center 5111 is at 4.754437 2.336043 0.218778 ESP Fit Center 5112 is at 4.535791 2.692841 0.218778 ESP Fit Center 5113 is at 4.264021 3.011043 0.218778 ESP Fit Center 5114 is at 3.945819 3.282813 0.218778 ESP Fit Center 5115 is at 4.797985 2.323403 -0.203595 ESP Fit Center 5116 is at 4.586747 2.678720 -0.203595 ESP Fit Center 5117 is at 4.323746 2.997628 -0.203595 ESP Fit Center 5118 is at 4.015147 3.272651 -0.203595 ESP Fit Center 5119 is at 3.668182 3.497343 -0.203595 ESP Fit Center 5120 is at 4.754437 2.336043 -0.625968 ESP Fit Center 5121 is at 4.535791 2.692841 -0.625968 ESP Fit Center 5122 is at 4.264021 3.011043 -0.625968 ESP Fit Center 5123 is at 3.945819 3.282813 -0.625968 ESP Fit Center 5124 is at 3.589021 3.501459 -0.625968 ESP Fit Center 5125 is at 4.636697 2.347523 -1.037941 ESP Fit Center 5126 is at 4.404735 2.702568 -1.037941 ESP Fit Center 5127 is at 4.117497 3.014590 -1.037941 ESP Fit Center 5128 is at 3.782820 3.275080 -1.037941 ESP Fit Center 5129 is at 4.461751 2.328219 -1.429369 ESP Fit Center 5130 is at 4.221225 2.671725 -1.429369 ESP Fit Center 5131 is at 3.924704 2.968246 -1.429369 ESP Fit Center 5132 is at 3.581197 3.208772 -1.429369 ESP Fit Center 5133 is at 4.406215 1.937199 -1.790615 ESP Fit Center 5134 is at 4.215927 2.306306 -1.790615 ESP Fit Center 5135 is at 3.959224 2.632731 -1.790615 ESP Fit Center 5136 is at 3.645383 2.904675 -1.790615 ESP Fit Center 5137 is at 3.285748 3.112311 -1.790615 ESP Fit Center 5138 is at 4.098457 1.953726 -2.112783 ESP Fit Center 5139 is at 3.871002 2.315719 -2.112783 ESP Fit Center 5140 is at 3.568698 2.618023 -2.112783 ESP Fit Center 5141 is at 3.206704 2.845479 -2.112783 ESP Fit Center 5142 is at 3.752738 1.918870 -2.387941 ESP Fit Center 5143 is at 3.500531 2.247553 -2.387941 ESP Fit Center 5144 is at 3.171848 2.499760 -2.387941 ESP Fit Center 5145 is at 2.789089 2.658304 -2.387941 ESP Fit Center 5146 is at 3.317336 1.913272 -2.609313 ESP Fit Center 5147 is at 2.991225 2.186912 -2.609313 ESP Fit Center 5148 is at 2.591192 2.332512 -2.609313 ESP Fit Center 5149 is at 3.100903 1.542533 -2.771448 ESP Fit Center 5150 is at 2.795511 1.847925 -2.771448 ESP Fit Center 5151 is at 2.378338 1.959706 -2.771448 ESP Fit Center 5152 is at 1.961165 1.847925 -2.771448 ESP Fit Center 5153 is at 1.655773 1.542533 -2.771448 ESP Fit Center 5154 is at 1.543992 1.125360 -2.771448 ESP Fit Center 5155 is at 2.589525 1.491146 -2.870353 ESP Fit Center 5156 is at 2.167152 1.491146 -2.870353 ESP Fit Center 5157 is at 1.955965 1.125360 -2.870353 ESP Fit Center 5158 is at 5.770970 0.134930 1.516002 ESP Fit Center 5159 is at 6.252535 -0.241723 1.234118 ESP Fit Center 5160 is at 6.105303 0.162794 1.234118 ESP Fit Center 5161 is at 5.868751 0.522454 1.234118 ESP Fit Center 5162 is at 5.555633 0.817866 1.234118 ESP Fit Center 5163 is at 6.558146 -0.669290 0.905677 ESP Fit Center 5164 is at 6.514961 -0.244619 0.905677 ESP Fit Center 5165 is at 6.387174 0.162666 0.905677 ESP Fit Center 5166 is at 6.180017 0.535891 0.905677 ESP Fit Center 5167 is at 5.901972 0.859776 0.905677 ESP Fit Center 5168 is at 5.564420 1.121060 0.905677 ESP Fit Center 5169 is at 6.756235 -0.669290 0.539641 ESP Fit Center 5170 is at 6.716941 -0.245243 0.539641 ESP Fit Center 5171 is at 6.600398 0.164365 0.539641 ESP Fit Center 5172 is at 6.410574 0.545583 0.539641 ESP Fit Center 5173 is at 6.153933 0.885430 0.539641 ESP Fit Center 5174 is at 5.839215 1.172333 0.539641 ESP Fit Center 5175 is at 5.477138 1.396522 0.539641 ESP Fit Center 5176 is at 6.716941 -1.093338 0.539641 ESP Fit Center 5177 is at 6.891375 -0.669290 0.145992 ESP Fit Center 5178 is at 6.854262 -0.245087 0.145992 ESP Fit Center 5179 is at 6.744050 0.166227 0.145992 ESP Fit Center 5180 is at 6.564090 0.552154 0.145992 ESP Fit Center 5181 is at 6.319847 0.900968 0.145992 ESP Fit Center 5182 is at 6.018745 1.202071 0.145992 ESP Fit Center 5183 is at 5.669930 1.446313 0.145992 ESP Fit Center 5184 is at 6.564090 -1.890735 0.145992 ESP Fit Center 5185 is at 6.744050 -1.504807 0.145992 ESP Fit Center 5186 is at 6.854262 -1.093493 0.145992 ESP Fit Center 5187 is at 6.959879 -0.669290 -0.264532 ESP Fit Center 5188 is at 6.923755 -0.244863 -0.264532 ESP Fit Center 5189 is at 6.816422 0.167355 -0.264532 ESP Fit Center 5190 is at 6.640967 0.555503 -0.264532 ESP Fit Center 5191 is at 6.402439 0.908417 -0.264532 ESP Fit Center 5192 is at 6.107700 1.215943 -0.264532 ESP Fit Center 5193 is at 5.765228 1.469234 -0.264532 ESP Fit Center 5194 is at 5.384875 1.661004 -0.264532 ESP Fit Center 5195 is at 6.107700 -2.554523 -0.264532 ESP Fit Center 5196 is at 6.402439 -2.246997 -0.264532 ESP Fit Center 5197 is at 6.640967 -1.894084 -0.264532 ESP Fit Center 5198 is at 6.816422 -1.505935 -0.264532 ESP Fit Center 5199 is at 6.923755 -1.093718 -0.264532 ESP Fit Center 5200 is at 6.959879 -0.669290 -0.680732 ESP Fit Center 5201 is at 6.923755 -0.244863 -0.680732 ESP Fit Center 5202 is at 6.816422 0.167355 -0.680732 ESP Fit Center 5203 is at 6.640967 0.555503 -0.680732 ESP Fit Center 5204 is at 6.402439 0.908417 -0.680732 ESP Fit Center 5205 is at 6.107700 1.215943 -0.680732 ESP Fit Center 5206 is at 5.765228 1.469234 -0.680732 ESP Fit Center 5207 is at 5.384875 1.661004 -0.680732 ESP Fit Center 5208 is at 6.107700 -2.554523 -0.680732 ESP Fit Center 5209 is at 6.402439 -2.246997 -0.680732 ESP Fit Center 5210 is at 6.640967 -1.894084 -0.680732 ESP Fit Center 5211 is at 6.816422 -1.505935 -0.680732 ESP Fit Center 5212 is at 6.923755 -1.093718 -0.680732 ESP Fit Center 5213 is at 6.891375 -0.669290 -1.091255 ESP Fit Center 5214 is at 6.854262 -0.245087 -1.091255 ESP Fit Center 5215 is at 6.744050 0.166227 -1.091255 ESP Fit Center 5216 is at 6.564090 0.552154 -1.091255 ESP Fit Center 5217 is at 6.319847 0.900968 -1.091255 ESP Fit Center 5218 is at 6.018745 1.202071 -1.091255 ESP Fit Center 5219 is at 5.669930 1.446313 -1.091255 ESP Fit Center 5220 is at 5.284003 1.626274 -1.091255 ESP Fit Center 5221 is at 6.319847 -2.239549 -1.091255 ESP Fit Center 5222 is at 6.564090 -1.890735 -1.091255 ESP Fit Center 5223 is at 6.744050 -1.504807 -1.091255 ESP Fit Center 5224 is at 6.854262 -1.093493 -1.091255 ESP Fit Center 5225 is at 6.756235 -0.669290 -1.484904 ESP Fit Center 5226 is at 6.716941 -0.245243 -1.484904 ESP Fit Center 5227 is at 6.600398 0.164365 -1.484904 ESP Fit Center 5228 is at 6.410574 0.545583 -1.484904 ESP Fit Center 5229 is at 6.153933 0.885430 -1.484904 ESP Fit Center 5230 is at 5.839215 1.172333 -1.484904 ESP Fit Center 5231 is at 5.477138 1.396522 -1.484904 ESP Fit Center 5232 is at 5.080031 1.550362 -1.484904 ESP Fit Center 5233 is at 6.153933 -2.224011 -1.484904 ESP Fit Center 5234 is at 6.410574 -1.884163 -1.484904 ESP Fit Center 5235 is at 6.600398 -1.502945 -1.484904 ESP Fit Center 5236 is at 6.716941 -1.093338 -1.484904 ESP Fit Center 5237 is at 6.558146 -0.669290 -1.850941 ESP Fit Center 5238 is at 6.514961 -0.244619 -1.850941 ESP Fit Center 5239 is at 6.387174 0.162666 -1.850941 ESP Fit Center 5240 is at 6.180017 0.535891 -1.850941 ESP Fit Center 5241 is at 5.901972 0.859776 -1.850941 ESP Fit Center 5242 is at 5.564420 1.121060 -1.850941 ESP Fit Center 5243 is at 5.181182 1.309047 -1.850941 ESP Fit Center 5244 is at 6.180017 -1.874472 -1.850941 ESP Fit Center 5245 is at 6.387174 -1.501247 -1.850941 ESP Fit Center 5246 is at 6.514961 -1.093962 -1.850941 ESP Fit Center 5247 is at 6.302510 -0.669290 -2.179381 ESP Fit Center 5248 is at 6.252535 -0.241723 -2.179381 ESP Fit Center 5249 is at 6.105303 0.162794 -2.179381 ESP Fit Center 5250 is at 5.868751 0.522454 -2.179381 ESP Fit Center 5251 is at 5.555633 0.817866 -2.179381 ESP Fit Center 5252 is at 5.182827 1.033105 -2.179381 ESP Fit Center 5253 is at 6.105303 -1.501375 -2.179381 ESP Fit Center 5254 is at 6.252535 -1.096858 -2.179381 ESP Fit Center 5255 is at 5.996302 -0.669290 -2.461266 ESP Fit Center 5256 is at 5.938905 -0.251694 -2.461266 ESP Fit Center 5257 is at 5.770970 0.134930 -2.461266 ESP Fit Center 5258 is at 5.504953 0.461909 -2.461266 ESP Fit Center 5259 is at 5.160582 0.704993 -2.461266 ESP Fit Center 5260 is at 4.763398 0.846152 -2.461266 ESP Fit Center 5261 is at 5.575542 -0.259076 -2.688906 ESP Fit Center 5262 is at 5.367270 0.101661 -2.688906 ESP Fit Center 5263 is at 5.048180 0.369410 -2.688906 ESP Fit Center 5264 is at 4.656757 0.511876 -2.688906 ESP Fit Center 5265 is at 2.752078 -1.100813 3.914028 ESP Fit Center 5266 is at 2.959467 -0.741605 3.879659 ESP Fit Center 5267 is at 2.544688 -0.741605 3.879659 ESP Fit Center 5268 is at 2.337299 -1.100813 3.879659 ESP Fit Center 5269 is at 3.460697 -0.691692 3.777488 ESP Fit Center 5270 is at 3.161199 -0.392194 3.777488 ESP Fit Center 5271 is at 2.752078 -0.282571 3.777488 ESP Fit Center 5272 is at 2.342956 -0.392194 3.777488 ESP Fit Center 5273 is at 2.043459 -0.691692 3.777488 ESP Fit Center 5274 is at 1.933835 -1.100813 3.777488 ESP Fit Center 5275 is at 2.043459 -1.509935 3.777488 ESP Fit Center 5276 is at 3.670862 -0.329862 3.610302 ESP Fit Center 5277 is at 3.351771 -0.062113 3.610302 ESP Fit Center 5278 is at 2.960349 0.080353 3.610302 ESP Fit Center 5279 is at 2.543806 0.080353 3.610302 ESP Fit Center 5280 is at 2.152384 -0.062113 3.610302 ESP Fit Center 5281 is at 1.833294 -0.329862 3.610302 ESP Fit Center 5282 is at 1.625022 -0.690599 3.610302 ESP Fit Center 5283 is at 1.552690 -1.100813 3.610302 ESP Fit Center 5284 is at 1.625022 -1.511028 3.610302 ESP Fit Center 5285 is at 1.833294 -1.871765 3.610302 ESP Fit Center 5286 is at 3.808544 0.030386 3.382662 ESP Fit Center 5287 is at 3.464174 0.273470 3.382662 ESP Fit Center 5288 is at 3.066990 0.414629 3.382662 ESP Fit Center 5289 is at 2.646451 0.443394 3.382662 ESP Fit Center 5290 is at 2.233746 0.357633 3.382662 ESP Fit Center 5291 is at 1.859483 0.163706 3.382662 ESP Fit Center 5292 is at 1.551419 -0.124005 3.382662 ESP Fit Center 5293 is at 1.332403 -0.484162 3.382662 ESP Fit Center 5294 is at 1.218678 -0.890052 3.382662 ESP Fit Center 5295 is at 1.218678 -1.311574 3.382662 ESP Fit Center 5296 is at 1.332403 -1.717465 3.382662 ESP Fit Center 5297 is at 1.551419 -2.077621 3.382662 ESP Fit Center 5298 is at 4.172343 0.090931 3.100778 ESP Fit Center 5299 is at 3.859224 0.386343 3.100778 ESP Fit Center 5300 is at 3.486419 0.601582 3.100778 ESP Fit Center 5301 is at 3.074026 0.725044 3.100778 ESP Fit Center 5302 is at 2.644276 0.750074 3.100778 ESP Fit Center 5303 is at 2.220337 0.675322 3.100778 ESP Fit Center 5304 is at 1.825065 0.504819 3.100778 ESP Fit Center 5305 is at 1.479769 0.247755 3.100778 ESP Fit Center 5306 is at 1.203063 -0.082010 3.100778 ESP Fit Center 5307 is at 1.009865 -0.466700 3.100778 ESP Fit Center 5308 is at 0.910590 -0.885574 3.100778 ESP Fit Center 5309 is at 0.910590 -1.316052 3.100778 ESP Fit Center 5310 is at 1.009865 -1.734927 3.100778 ESP Fit Center 5311 is at 1.203063 -2.119616 3.100778 ESP Fit Center 5312 is at 1.479769 -2.449382 3.100778 ESP Fit Center 5313 is at 4.483609 0.104368 2.772338 ESP Fit Center 5314 is at 4.205563 0.428253 2.772338 ESP Fit Center 5315 is at 3.868012 0.689537 2.772338 ESP Fit Center 5316 is at 1.822996 0.793249 2.772338 ESP Fit Center 5317 is at 1.460742 0.567454 2.772338 ESP Fit Center 5318 is at 1.151356 0.273361 2.772338 ESP Fit Center 5319 is at 0.907504 -0.076991 2.772338 ESP Fit Center 5320 is at 0.739169 -0.469259 2.772338 ESP Fit Center 5321 is at 0.653242 -0.887383 2.772338 ESP Fit Center 5322 is at 0.653242 -1.314244 2.772338 ESP Fit Center 5323 is at 0.739169 -1.732368 2.772338 ESP Fit Center 5324 is at 0.907504 -2.124635 2.772338 ESP Fit Center 5325 is at 1.151356 -2.474987 2.772338 ESP Fit Center 5326 is at 0.600166 -1.934468 2.406301 ESP Fit Center 5327 is at 0.789990 -2.315686 2.406301 ESP Fit Center 5328 is at 1.046631 -2.655534 2.406301 ESP Fit Center 5329 is at 0.636474 -2.322258 2.012652 ESP Fit Center 5330 is at 0.880716 -2.671072 2.012652 ESP Fit Center 5331 is at 1.181819 -2.972175 2.012652 ESP Fit Center 5332 is at 0.671364 -2.507130 1.602128 ESP Fit Center 5333 is at 0.938962 -2.838544 1.602128 ESP Fit Center 5334 is at 0.671364 -2.507130 1.185928 ESP Fit Center 5335 is at 0.938962 -2.838544 1.185928 ESP Fit Center 5336 is at 5.126981 -1.435620 3.758315 ESP Fit Center 5337 is at 4.874774 -1.106937 3.758315 ESP Fit Center 5338 is at 4.546091 -0.854730 3.758315 ESP Fit Center 5339 is at 4.163332 -0.696186 3.758315 ESP Fit Center 5340 is at 3.752581 -0.642109 3.758315 ESP Fit Center 5341 is at 5.661769 -2.229130 3.483157 ESP Fit Center 5342 is at 5.613902 -1.804295 3.483157 ESP Fit Center 5343 is at 5.472700 -1.400764 3.483157 ESP Fit Center 5344 is at 5.245244 -1.038770 3.483157 ESP Fit Center 5345 is at 4.942940 -0.736466 3.483157 ESP Fit Center 5346 is at 4.580947 -0.509010 3.483157 ESP Fit Center 5347 is at 4.177415 -0.367809 3.483157 ESP Fit Center 5348 is at 5.019626 -0.449814 3.160989 ESP Fit Center 5349 is at 4.659991 -0.242179 3.160989 ESP Fit Center 5350 is at 4.267560 -0.106357 3.160989 ESP Fit Center 5351 is at 5.780457 -3.040969 3.160989 ESP Fit Center 5352 is at 5.897453 -2.642520 3.160989 ESP Fit Center 5353 is at 4.955440 -0.145717 2.799743 ESP Fit Center 5354 is at 4.575385 0.031505 2.799743 ESP Fit Center 5355 is at 1.491946 -3.051934 2.799743 ESP Fit Center 5356 is at 1.669168 -3.431988 2.799743 ESP Fit Center 5357 is at 5.298946 -4.072016 2.799743 ESP Fit Center 5358 is at 5.595467 -3.775495 2.799743 ESP Fit Center 5359 is at 5.835993 -3.431988 2.799743 ESP Fit Center 5360 is at 6.013216 -3.051934 2.799743 ESP Fit Center 5361 is at 1.323862 -3.062910 2.408315 ESP Fit Center 5362 is at 1.494222 -3.451292 2.408315 ESP Fit Center 5363 is at 1.726184 -3.806337 2.408315 ESP Fit Center 5364 is at 2.013422 -4.118360 2.408315 ESP Fit Center 5365 is at 2.348099 -4.378850 2.408315 ESP Fit Center 5366 is at 2.721086 -4.580701 2.408315 ESP Fit Center 5367 is at 3.540529 -4.788212 2.408315 ESP Fit Center 5368 is at 3.964632 -4.788212 2.408315 ESP Fit Center 5369 is at 4.382951 -4.718407 2.408315 ESP Fit Center 5370 is at 4.784075 -4.580701 2.408315 ESP Fit Center 5371 is at 5.157063 -4.378850 2.408315 ESP Fit Center 5372 is at 5.491740 -4.118360 2.408315 ESP Fit Center 5373 is at 5.778977 -3.806337 2.408315 ESP Fit Center 5374 is at 6.010940 -3.451292 2.408315 ESP Fit Center 5375 is at 1.216343 -3.053203 1.996342 ESP Fit Center 5376 is at 1.376482 -3.439813 1.996342 ESP Fit Center 5377 is at 1.595128 -3.796611 1.996342 ESP Fit Center 5378 is at 1.866898 -4.114813 1.996342 ESP Fit Center 5379 is at 2.185099 -4.386583 1.996342 ESP Fit Center 5380 is at 2.541898 -4.605229 1.996342 ESP Fit Center 5381 is at 2.928507 -4.765368 1.996342 ESP Fit Center 5382 is at 3.335408 -4.863056 1.996342 ESP Fit Center 5383 is at 3.752581 -4.895888 1.996342 ESP Fit Center 5384 is at 4.169754 -4.863056 1.996342 ESP Fit Center 5385 is at 4.576655 -4.765368 1.996342 ESP Fit Center 5386 is at 4.963264 -4.605229 1.996342 ESP Fit Center 5387 is at 5.320062 -4.386583 1.996342 ESP Fit Center 5388 is at 5.638264 -4.114813 1.996342 ESP Fit Center 5389 is at 5.910034 -3.796611 1.996342 ESP Fit Center 5390 is at 6.128680 -3.439813 1.996342 ESP Fit Center 5391 is at 1.248324 -3.238436 1.573969 ESP Fit Center 5392 is at 1.431743 -3.608880 1.573969 ESP Fit Center 5393 is at 1.669560 -3.946984 1.573969 ESP Fit Center 5394 is at 4.665226 -4.770208 1.573969 ESP Fit Center 5395 is at 5.042424 -4.601113 1.573969 ESP Fit Center 5396 is at 5.389389 -4.376420 1.573969 ESP Fit Center 5397 is at 5.697989 -4.101397 1.573969 ESP Fit Center 5398 is at 5.960990 -3.782490 1.573969 ESP Fit Center 5399 is at 1.376482 -3.439813 1.151596 ESP Fit Center 5400 is at 5.320062 -4.386583 1.151596 ESP Fit Center 5401 is at 5.638264 -4.114813 1.151596 ESP Fit Center 5402 is at 5.910034 -3.796611 1.151596 ESP Fit Center 5403 is at 5.491740 -4.118360 0.739623 ESP Fit Center 5404 is at 5.778977 -3.806337 0.739623 ESP Fit Center 5405 is at 5.595467 -3.775495 0.348194 ESP Fit Center 5406 is at 5.835993 -3.431988 0.348194 ESP Fit Center 5407 is at 5.962626 -1.824390 3.197522 ESP Fit Center 5408 is at 5.890255 -1.413955 3.197522 ESP Fit Center 5409 is at 5.681872 -1.053025 3.197522 ESP Fit Center 5410 is at 5.362610 -0.785132 3.197522 ESP Fit Center 5411 is at 6.289945 -1.824390 2.928898 ESP Fit Center 5412 is at 6.233307 -1.412316 2.928898 ESP Fit Center 5413 is at 6.067592 -1.030803 2.928898 ESP Fit Center 5414 is at 5.805092 -0.708147 2.928898 ESP Fit Center 5415 is at 5.465275 -0.468278 2.928898 ESP Fit Center 5416 is at 6.067592 -2.617977 2.928898 ESP Fit Center 5417 is at 6.233307 -2.236464 2.928898 ESP Fit Center 5418 is at 6.558569 -1.824390 2.601579 ESP Fit Center 5419 is at 6.510158 -1.410210 2.601579 ESP Fit Center 5420 is at 6.367535 -1.018358 2.601579 ESP Fit Center 5421 is at 6.138390 -0.669960 2.601579 ESP Fit Center 5422 is at 5.835076 -0.383798 2.601579 ESP Fit Center 5423 is at 5.473943 -0.175298 2.601579 ESP Fit Center 5424 is at 5.074462 -0.055701 2.601579 ESP Fit Center 5425 is at 6.138390 -2.978820 2.601579 ESP Fit Center 5426 is at 6.367535 -2.630422 2.601579 ESP Fit Center 5427 is at 6.510158 -2.238570 2.601579 ESP Fit Center 5428 is at 6.758174 -1.824390 2.228144 ESP Fit Center 5429 is at 6.714566 -1.409486 2.228144 ESP Fit Center 5430 is at 6.585647 -1.012715 2.228144 ESP Fit Center 5431 is at 6.377052 -0.651418 2.228144 ESP Fit Center 5432 is at 6.097898 -0.341385 2.228144 ESP Fit Center 5433 is at 5.760384 -0.096167 2.228144 ESP Fit Center 5434 is at 5.379262 0.073519 2.228144 ESP Fit Center 5435 is at 6.377052 -2.997363 2.228144 ESP Fit Center 5436 is at 6.585647 -2.636066 2.228144 ESP Fit Center 5437 is at 6.714566 -2.239295 2.228144 ESP Fit Center 5438 is at 6.881090 -1.824390 1.822943 ESP Fit Center 5439 is at 6.840384 -1.411092 1.822943 ESP Fit Center 5440 is at 6.719829 -1.013677 1.822943 ESP Fit Center 5441 is at 6.524059 -0.647417 1.822943 ESP Fit Center 5442 is at 6.260597 -0.326387 1.822943 ESP Fit Center 5443 is at 5.939568 -0.062925 1.822943 ESP Fit Center 5444 is at 5.573308 0.132845 1.822943 ESP Fit Center 5445 is at 6.260597 -3.322393 1.822943 ESP Fit Center 5446 is at 6.524059 -3.001364 1.822943 ESP Fit Center 5447 is at 6.719829 -2.635104 1.822943 ESP Fit Center 5448 is at 6.840384 -2.237688 1.822943 ESP Fit Center 5449 is at 6.922594 -1.824390 1.401548 ESP Fit Center 5450 is at 6.883560 -1.415608 1.401548 ESP Fit Center 5451 is at 6.767869 -1.021599 1.401548 ESP Fit Center 5452 is at 6.579702 -0.656606 1.401548 ESP Fit Center 5453 is at 6.325860 -0.333820 1.401548 ESP Fit Center 5454 is at 6.325860 -3.314961 1.401548 ESP Fit Center 5455 is at 6.579702 -2.992174 1.401548 ESP Fit Center 5456 is at 6.767869 -2.627181 1.401548 ESP Fit Center 5457 is at 6.883560 -2.233173 1.401548 ESP Fit Center 5458 is at 6.881090 -1.824390 0.980153 ESP Fit Center 5459 is at 6.840384 -1.411092 0.980153 ESP Fit Center 5460 is at 6.719829 -1.013677 0.980153 ESP Fit Center 5461 is at 6.524059 -0.647417 0.980153 ESP Fit Center 5462 is at 6.260597 -3.322393 0.980153 ESP Fit Center 5463 is at 6.524059 -3.001364 0.980153 ESP Fit Center 5464 is at 6.719829 -2.635104 0.980153 ESP Fit Center 5465 is at 6.840384 -2.237688 0.980153 ESP Fit Center 5466 is at 6.758174 -1.824390 0.574951 ESP Fit Center 5467 is at 6.714566 -1.409486 0.574951 ESP Fit Center 5468 is at 6.097898 -3.307395 0.574951 ESP Fit Center 5469 is at 6.377052 -2.997363 0.574951 ESP Fit Center 5470 is at 6.585647 -2.636066 0.574951 ESP Fit Center 5471 is at 6.714566 -2.239295 0.574951 ESP Fit Center 5472 is at 5.835076 -3.264983 0.201516 ESP Fit Center 5473 is at 6.138390 -2.978820 0.201516 ESP Fit Center 5474 is at 6.367535 -2.630422 0.201516 ESP Fit Center 5475 is at 6.510158 -2.238570 0.201516 ESP Fit Center 5476 is at 6.067592 -2.617977 -0.125803 ESP Fit Center 5477 is at 3.677364 -2.638711 4.742113 ESP Fit Center 5478 is at 4.098759 -2.638711 4.700610 ESP Fit Center 5479 is at 3.888061 -2.273772 4.700610 ESP Fit Center 5480 is at 3.466666 -2.273772 4.700610 ESP Fit Center 5481 is at 3.255969 -2.638711 4.700610 ESP Fit Center 5482 is at 3.466666 -3.003649 4.700610 ESP Fit Center 5483 is at 3.888061 -3.003649 4.700610 ESP Fit Center 5484 is at 4.503960 -2.638711 4.577693 ESP Fit Center 5485 is at 4.393217 -2.225412 4.577693 ESP Fit Center 5486 is at 4.090662 -1.922857 4.577693 ESP Fit Center 5487 is at 3.677364 -1.812114 4.577693 ESP Fit Center 5488 is at 3.264066 -1.922857 4.577693 ESP Fit Center 5489 is at 2.961511 -2.225412 4.577693 ESP Fit Center 5490 is at 2.850768 -2.638711 4.577693 ESP Fit Center 5491 is at 2.961511 -3.052009 4.577693 ESP Fit Center 5492 is at 3.264066 -3.354564 4.577693 ESP Fit Center 5493 is at 3.677364 -3.465307 4.577693 ESP Fit Center 5494 is at 4.090662 -3.354564 4.577693 ESP Fit Center 5495 is at 4.393217 -3.052009 4.577693 ESP Fit Center 5496 is at 4.877396 -2.638711 4.378088 ESP Fit Center 5497 is at 4.805025 -2.228276 4.378088 ESP Fit Center 5498 is at 4.596641 -1.867345 4.378088 ESP Fit Center 5499 is at 4.277380 -1.599453 4.378088 ESP Fit Center 5500 is at 3.885747 -1.456910 4.378088 ESP Fit Center 5501 is at 3.468981 -1.456910 4.378088 ESP Fit Center 5502 is at 3.077348 -1.599453 4.378088 ESP Fit Center 5503 is at 2.758086 -1.867345 4.378088 ESP Fit Center 5504 is at 2.549703 -2.228276 4.378088 ESP Fit Center 5505 is at 2.477332 -2.638711 4.378088 ESP Fit Center 5506 is at 2.549703 -3.049146 4.378088 ESP Fit Center 5507 is at 2.758086 -3.410076 4.378088 ESP Fit Center 5508 is at 3.077348 -3.677969 4.378088 ESP Fit Center 5509 is at 3.468981 -3.820511 4.378088 ESP Fit Center 5510 is at 3.885747 -3.820511 4.378088 ESP Fit Center 5511 is at 4.277380 -3.677969 4.378088 ESP Fit Center 5512 is at 4.596641 -3.410076 4.378088 ESP Fit Center 5513 is at 4.805025 -3.049146 4.378088 ESP Fit Center 5514 is at 5.204715 -2.638711 4.109464 ESP Fit Center 5515 is at 5.148076 -2.226636 4.109464 ESP Fit Center 5516 is at 4.982362 -1.845124 4.109464 ESP Fit Center 5517 is at 4.719862 -1.522468 4.109464 ESP Fit Center 5518 is at 4.380044 -1.282599 4.109464 ESP Fit Center 5519 is at 3.988113 -1.143306 4.109464 ESP Fit Center 5520 is at 3.573134 -1.114921 4.109464 ESP Fit Center 5521 is at 3.165885 -1.199548 4.109464 ESP Fit Center 5522 is at 2.796571 -1.390911 4.109464 ESP Fit Center 5523 is at 2.492581 -1.674818 4.109464 ESP Fit Center 5524 is at 2.276461 -2.030212 4.109464 ESP Fit Center 5525 is at 2.164239 -2.430736 4.109464 ESP Fit Center 5526 is at 2.164239 -2.846685 4.109464 ESP Fit Center 5527 is at 2.276461 -3.247209 4.109464 ESP Fit Center 5528 is at 2.492581 -3.602603 4.109464 ESP Fit Center 5529 is at 2.796571 -3.886510 4.109464 ESP Fit Center 5530 is at 3.165885 -4.077873 4.109464 ESP Fit Center 5531 is at 3.573134 -4.162501 4.109464 ESP Fit Center 5532 is at 3.988113 -4.134115 4.109464 ESP Fit Center 5533 is at 4.380044 -3.994823 4.109464 ESP Fit Center 5534 is at 4.719862 -3.754953 4.109464 ESP Fit Center 5535 is at 4.982362 -3.432297 4.109464 ESP Fit Center 5536 is at 5.148076 -3.050785 4.109464 ESP Fit Center 5537 is at 5.473338 -2.638711 3.782145 ESP Fit Center 5538 is at 5.424928 -2.224530 3.782145 ESP Fit Center 5539 is at 5.282305 -1.832679 3.782145 ESP Fit Center 5540 is at 1.989700 -2.024451 3.782145 ESP Fit Center 5541 is at 1.893533 -2.430211 3.782145 ESP Fit Center 5542 is at 1.893533 -2.847210 3.782145 ESP Fit Center 5543 is at 1.989700 -3.252970 3.782145 ESP Fit Center 5544 is at 2.176849 -3.625615 3.782145 ESP Fit Center 5545 is at 2.444891 -3.945055 3.782145 ESP Fit Center 5546 is at 2.779377 -4.194070 3.782145 ESP Fit Center 5547 is at 3.162273 -4.359235 3.782145 ESP Fit Center 5548 is at 3.572937 -4.431646 3.782145 ESP Fit Center 5549 is at 3.989232 -4.407400 3.782145 ESP Fit Center 5550 is at 4.388713 -4.287803 3.782145 ESP Fit Center 5551 is at 4.749845 -4.079303 3.782145 ESP Fit Center 5552 is at 5.053160 -3.793141 3.782145 ESP Fit Center 5553 is at 5.282305 -3.444742 3.782145 ESP Fit Center 5554 is at 5.424928 -3.052891 3.782145 ESP Fit Center 5555 is at 1.725392 -2.223806 3.408710 ESP Fit Center 5556 is at 1.681784 -2.638711 3.408710 ESP Fit Center 5557 is at 1.725392 -3.053615 3.408710 ESP Fit Center 5558 is at 1.854311 -3.450386 3.408710 ESP Fit Center 5559 is at 2.062906 -3.811683 3.408710 ESP Fit Center 5560 is at 2.342060 -4.121715 3.408710 ESP Fit Center 5561 is at 2.679574 -4.366933 3.408710 ESP Fit Center 5562 is at 3.060696 -4.536620 3.408710 ESP Fit Center 5563 is at 3.468769 -4.623358 3.408710 ESP Fit Center 5564 is at 3.885959 -4.623358 3.408710 ESP Fit Center 5565 is at 4.294032 -4.536620 3.408710 ESP Fit Center 5566 is at 4.675154 -4.366933 3.408710 ESP Fit Center 5567 is at 5.012667 -4.121715 3.408710 ESP Fit Center 5568 is at 5.291822 -3.811683 3.408710 ESP Fit Center 5569 is at 5.500417 -3.450386 3.408710 ESP Fit Center 5570 is at 5.629335 -3.053615 3.408710 ESP Fit Center 5571 is at 1.599574 -3.052009 3.003509 ESP Fit Center 5572 is at 1.720129 -3.449424 3.003509 ESP Fit Center 5573 is at 1.915899 -3.815684 3.003509 ESP Fit Center 5574 is at 2.179361 -4.136714 3.003509 ESP Fit Center 5575 is at 2.500390 -4.400176 3.003509 ESP Fit Center 5576 is at 2.866650 -4.595946 3.003509 ESP Fit Center 5577 is at 3.264066 -4.716500 3.003509 ESP Fit Center 5578 is at 3.677364 -4.757207 3.003509 ESP Fit Center 5579 is at 4.090662 -4.716500 3.003509 ESP Fit Center 5580 is at 4.488077 -4.595946 3.003509 ESP Fit Center 5581 is at 4.854337 -4.400176 3.003509 ESP Fit Center 5582 is at 5.175367 -4.136714 3.003509 ESP Fit Center 5583 is at 5.438829 -3.815684 3.003509 ESP Fit Center 5584 is at 2.262865 -4.271130 2.582113 ESP Fit Center 5585 is at 2.597364 -4.509325 2.582113 ESP Fit Center 5586 is at 2.970897 -4.679912 2.582113 ESP Fit Center 5587 is at 3.369964 -4.776725 2.582113 ESP Fit Center 5588 is at 3.780141 -4.796264 2.582113 ESP Fit Center 5589 is at 4.186603 -4.737824 2.582113 ESP Fit Center 5590 is at 4.574660 -4.603516 2.582113 ESP Fit Center 5591 is at 2.215288 -4.489184 1.664018 ESP Fit Center 5592 is at 2.552802 -4.734402 1.664018 ESP Fit Center 5593 is at 2.933924 -4.904089 1.664018 ESP Fit Center 5594 is at 3.341997 -4.990827 1.664018 ESP Fit Center 5595 is at 3.759187 -4.990827 1.664018 ESP Fit Center 5596 is at 4.167260 -4.904089 1.664018 ESP Fit Center 5597 is at 1.789127 -4.183153 1.258817 ESP Fit Center 5598 is at 2.052589 -4.504182 1.258817 ESP Fit Center 5599 is at 2.373619 -4.767645 1.258817 ESP Fit Center 5600 is at 2.739879 -4.963415 1.258817 ESP Fit Center 5601 is at 3.137294 -5.083969 1.258817 ESP Fit Center 5602 is at 3.550592 -5.124676 1.258817 ESP Fit Center 5603 is at 3.963890 -5.083969 1.258817 ESP Fit Center 5604 is at 4.361305 -4.963415 1.258817 ESP Fit Center 5605 is at 4.727565 -4.767645 1.258817 ESP Fit Center 5606 is at 1.478087 -3.614722 0.837422 ESP Fit Center 5607 is at 1.630707 -3.995949 0.837422 ESP Fit Center 5608 is at 1.852717 -4.341403 0.837422 ESP Fit Center 5609 is at 2.136093 -4.638599 0.837422 ESP Fit Center 5610 is at 2.470592 -4.876794 0.837422 ESP Fit Center 5611 is at 2.844125 -5.047381 0.837422 ESP Fit Center 5612 is at 3.243192 -5.144194 0.837422 ESP Fit Center 5613 is at 3.653369 -5.163733 0.837422 ESP Fit Center 5614 is at 4.059831 -5.105292 0.837422 ESP Fit Center 5615 is at 4.447888 -4.970985 0.837422 ESP Fit Center 5616 is at 4.803515 -4.765664 0.837422 ESP Fit Center 5617 is at 5.113857 -4.496750 0.837422 ESP Fit Center 5618 is at 1.472802 -3.419478 0.416027 ESP Fit Center 5619 is at 1.593357 -3.816893 0.416027 ESP Fit Center 5620 is at 1.789127 -4.183153 0.416027 ESP Fit Center 5621 is at 2.052589 -4.504182 0.416027 ESP Fit Center 5622 is at 2.373619 -4.767645 0.416027 ESP Fit Center 5623 is at 2.739879 -4.963415 0.416027 ESP Fit Center 5624 is at 3.137294 -5.083969 0.416027 ESP Fit Center 5625 is at 3.550592 -5.124676 0.416027 ESP Fit Center 5626 is at 3.963890 -5.083969 0.416027 ESP Fit Center 5627 is at 4.361305 -4.963415 0.416027 ESP Fit Center 5628 is at 4.727565 -4.767645 0.416027 ESP Fit Center 5629 is at 5.048595 -4.504182 0.416027 ESP Fit Center 5630 is at 5.312057 -4.183153 0.416027 ESP Fit Center 5631 is at 1.727539 -3.817855 0.010826 ESP Fit Center 5632 is at 1.936134 -4.179152 0.010826 ESP Fit Center 5633 is at 2.215288 -4.489184 0.010826 ESP Fit Center 5634 is at 2.552802 -4.734402 0.010826 ESP Fit Center 5635 is at 2.933924 -4.904089 0.010826 ESP Fit Center 5636 is at 3.341997 -4.990827 0.010826 ESP Fit Center 5637 is at 3.759187 -4.990827 0.010826 ESP Fit Center 5638 is at 4.167260 -4.904089 0.010826 ESP Fit Center 5639 is at 4.548382 -4.734402 0.010826 ESP Fit Center 5640 is at 4.885895 -4.489184 0.010826 ESP Fit Center 5641 is at 2.652605 -4.561539 -0.362610 ESP Fit Center 5642 is at 3.035501 -4.726704 -0.362610 ESP Fit Center 5643 is at 0.875019 1.342768 3.040526 ESP Fit Center 5644 is at -0.447999 1.416214 2.858286 ESP Fit Center 5645 is at -0.121806 1.165918 2.858286 ESP Fit Center 5646 is at 0.258054 1.008574 2.858286 ESP Fit Center 5647 is at 0.665694 0.954908 2.858286 ESP Fit Center 5648 is at 1.073334 1.008574 2.858286 ESP Fit Center 5649 is at 1.453194 1.165918 2.858286 ESP Fit Center 5650 is at 1.779387 1.416214 2.858286 ESP Fit Center 5651 is at 2.029684 1.742408 2.858286 ESP Fit Center 5652 is at 0.769511 0.615121 2.629369 ESP Fit Center 5653 is at 1.178706 0.682206 2.629369 ESP Fit Center 5654 is at 1.563913 0.835686 2.629369 ESP Fit Center 5655 is at 1.907121 1.068387 2.629369 ESP Fit Center 5656 is at 2.192281 1.369427 2.629369 ESP Fit Center 5657 is at 2.406059 1.724729 2.629369 ESP Fit Center 5658 is at 2.538460 2.117681 2.629369 ESP Fit Center 5659 is at 2.893080 2.529908 2.357692 ESP Fit Center 5660 is at 2.852829 2.108372 2.357692 ESP Fit Center 5661 is at 3.164757 2.529908 2.047904 ESP Fit Center 5662 is at 3.130673 2.941240 2.047904 ESP Fit Center 5663 is at 3.029351 3.341352 2.047904 ESP Fit Center 5664 is at 3.361703 2.946332 1.705306 ESP Fit Center 5665 is at 3.266540 3.352995 1.705306 ESP Fit Center 5666 is at 3.110416 3.740367 1.705306 ESP Fit Center 5667 is at 3.458030 3.349812 1.335758 ESP Fit Center 5668 is at 3.312924 3.738857 1.335758 ESP Fit Center 5669 is at 3.113927 4.103292 1.335758 ESP Fit Center 5670 is at 2.865092 4.435697 1.335758 ESP Fit Center 5671 is at 3.595530 3.350809 0.945586 ESP Fit Center 5672 is at 3.456462 3.742109 0.945586 ESP Fit Center 5673 is at 3.265407 4.110828 0.945586 ESP Fit Center 5674 is at 3.025925 4.450098 0.945586 ESP Fit Center 5675 is at 2.742476 4.753598 0.945586 ESP Fit Center 5676 is at 2.420340 5.015674 0.945586 ESP Fit Center 5677 is at 2.065518 5.231446 0.945586 ESP Fit Center 5678 is at 3.540931 3.749113 0.541463 ESP Fit Center 5679 is at 3.352772 4.121467 0.541463 ESP Fit Center 5680 is at 3.116663 4.465418 0.541463 ESP Fit Center 5681 is at 2.836816 4.774831 0.541463 ESP Fit Center 5682 is at 2.518225 5.044183 0.541463 ESP Fit Center 5683 is at 2.166576 5.268667 0.541463 ESP Fit Center 5684 is at 1.788143 5.444279 0.541463 ESP Fit Center 5685 is at -1.350635 4.914833 0.541463 ESP Fit Center 5686 is at 3.575915 3.735360 0.130306 ESP Fit Center 5687 is at 3.393674 4.104908 0.130306 ESP Fit Center 5688 is at 3.164757 4.447506 0.130306 ESP Fit Center 5689 is at 2.893080 4.757294 0.130306 ESP Fit Center 5690 is at 2.583293 5.028971 0.130306 ESP Fit Center 5691 is at 3.540931 3.749113 -0.280852 ESP Fit Center 5692 is at 3.352772 4.121467 -0.280852 ESP Fit Center 5693 is at 3.116663 4.465418 -0.280852 ESP Fit Center 5694 is at 2.836816 4.774831 -0.280852 ESP Fit Center 5695 is at 3.456462 3.742109 -0.684974 ESP Fit Center 5696 is at 3.265407 4.110828 -0.684974 ESP Fit Center 5697 is at 3.025925 4.450098 -0.684974 ESP Fit Center 5698 is at 3.312924 3.738857 -1.075147 ESP Fit Center 5699 is at 3.113927 4.103292 -1.075147 ESP Fit Center 5700 is at 3.266540 3.352995 -1.444694 ESP Fit Center 5701 is at 3.110416 3.740367 -1.444694 ESP Fit Center 5702 is at 2.896989 4.099365 -1.444694 ESP Fit Center 5703 is at 3.029351 3.341352 -1.787293 ESP Fit Center 5704 is at 2.863554 3.719330 -1.787293 ESP Fit Center 5705 is at 2.733528 3.357744 -2.097081 ESP Fit Center 5706 is at 0.348704 0.325193 -2.097081 ESP Fit Center 5707 is at 2.538460 2.942135 -2.368757 ESP Fit Center 5708 is at 0.355461 0.637571 -2.368757 ESP Fit Center 5709 is at 2.240694 2.529908 -2.597674 ESP Fit Center 5710 is at 2.187027 2.937548 -2.597674 ESP Fit Center 5711 is at -0.121806 1.165918 -2.597674 ESP Fit Center 5712 is at 0.258054 1.008574 -2.597674 ESP Fit Center 5713 is at 0.665694 0.954908 -2.597674 ESP Fit Center 5714 is at 1.073334 1.008574 -2.597674 ESP Fit Center 5715 is at 1.871147 2.529908 -2.779915 ESP Fit Center 5716 is at -0.467061 2.117619 -2.779915 ESP Fit Center 5717 is at -0.257736 1.755058 -2.779915 ESP Fit Center 5718 is at 0.062968 1.485955 -2.779915 ESP Fit Center 5719 is at 0.456369 1.342768 -2.779915 ESP Fit Center 5720 is at 0.875019 1.342768 -2.779915 ESP Fit Center 5721 is at 1.268420 1.485955 -2.779915 ESP Fit Center 5722 is at 1.589124 1.755058 -2.779915 ESP Fit Center 5723 is at 1.798449 2.117619 -2.779915 ESP Fit Center 5724 is at 1.480974 2.529908 -2.912361 ESP Fit Center 5725 is at -0.040359 2.122268 -2.912361 ESP Fit Center 5726 is at 0.258054 1.823854 -2.912361 ESP Fit Center 5727 is at 0.665694 1.714628 -2.912361 ESP Fit Center 5728 is at 1.073334 1.823854 -2.912361 ESP Fit Center 5729 is at 1.371747 2.122268 -2.912361 ESP Fit Center 5730 is at 1.076852 2.529908 -2.992746 ESP Fit Center 5731 is at 0.460115 2.173835 -2.992746 ESP Fit Center 5732 is at 0.871273 2.173835 -2.992746 ESP Fit Center 5733 is at 0.665694 2.529908 -3.019694 ESP Fit Center 5734 is at -0.915981 1.454450 2.741479 ESP Fit Center 5735 is at -1.127167 1.820236 2.708237 ESP Fit Center 5736 is at -1.338354 1.454450 2.708237 ESP Fit Center 5737 is at -1.638545 1.871623 2.609331 ESP Fit Center 5738 is at -1.750327 1.454450 2.609331 ESP Fit Center 5739 is at -1.854978 2.242363 2.447196 ESP Fit Center 5740 is at -2.067832 1.873690 2.447196 ESP Fit Center 5741 is at -2.141755 1.454450 2.447196 ESP Fit Center 5742 is at -2.503001 1.454450 2.225824 ESP Fit Center 5743 is at 0.206212 0.332257 -2.142867 ESP Fit Center 5744 is at -1.128834 0.247298 -2.364239 ESP Fit Center 5745 is at -0.703127 0.247298 -2.364239 ESP Fit Center 5746 is at -0.303094 0.392898 -2.364239 ESP Fit Center 5747 is at 0.023017 0.666538 -2.364239 ESP Fit Center 5748 is at -0.915981 0.620104 -2.526374 ESP Fit Center 5749 is at -0.498808 0.731885 -2.526374 ESP Fit Center 5750 is at -0.193416 1.037277 -2.526374 ESP Fit Center 5751 is at -0.493608 1.454450 -2.625280 ESP Fit Center 5752 is at -0.704794 1.088664 -2.625280 ESP Fit Center 5753 is at 1.586547 5.554210 0.548134 ESP Fit Center 5754 is at 1.203309 5.742198 0.548134 ESP Fit Center 5755 is at 0.790074 5.849192 0.548134 ESP Fit Center 5756 is at 0.363761 5.870812 0.548134 ESP Fit Center 5757 is at -0.058178 5.806173 0.548134 ESP Fit Center 5758 is at -0.458469 5.657922 0.548134 ESP Fit Center 5759 is at -0.820722 5.432128 0.548134 ESP Fit Center 5760 is at -1.130108 5.138034 0.548134 ESP Fit Center 5761 is at 2.176060 5.318580 0.182097 ESP Fit Center 5762 is at 1.861343 5.605483 0.182097 ESP Fit Center 5763 is at 1.499265 5.829672 0.182097 ESP Fit Center 5764 is at 1.102159 5.983512 0.182097 ESP Fit Center 5765 is at 0.683545 6.061764 0.182097 ESP Fit Center 5766 is at 0.257681 6.061764 0.182097 ESP Fit Center 5767 is at -0.160932 5.983512 0.182097 ESP Fit Center 5768 is at -0.558039 5.829672 0.182097 ESP Fit Center 5769 is at -0.920116 5.605483 0.182097 ESP Fit Center 5770 is at -1.234834 5.318580 0.182097 ESP Fit Center 5771 is at 2.341974 5.334119 -0.211552 ESP Fit Center 5772 is at 2.040872 5.635221 -0.211552 ESP Fit Center 5773 is at 1.692057 5.879464 -0.211552 ESP Fit Center 5774 is at 1.306130 6.059424 -0.211552 ESP Fit Center 5775 is at 0.894816 6.169636 -0.211552 ESP Fit Center 5776 is at 0.470613 6.206749 -0.211552 ESP Fit Center 5777 is at 0.046410 6.169636 -0.211552 ESP Fit Center 5778 is at -0.364904 6.059424 -0.211552 ESP Fit Center 5779 is at -0.750831 5.879464 -0.211552 ESP Fit Center 5780 is at -1.099645 5.635221 -0.211552 ESP Fit Center 5781 is at -1.400748 5.334119 -0.211552 ESP Fit Center 5782 is at 2.663095 4.988654 -0.622076 ESP Fit Center 5783 is at 2.424567 5.341567 -0.622076 ESP Fit Center 5784 is at 2.129827 5.649093 -0.622076 ESP Fit Center 5785 is at 1.787355 5.902384 -0.622076 ESP Fit Center 5786 is at 1.407002 6.094154 -0.622076 ESP Fit Center 5787 is at 0.999712 6.218885 -0.622076 ESP Fit Center 5788 is at 0.577200 6.272990 -0.622076 ESP Fit Center 5789 is at 0.151622 6.254912 -0.622076 ESP Fit Center 5790 is at -0.264780 6.165170 -0.622076 ESP Fit Center 5791 is at -0.660025 6.006348 -0.622076 ESP Fit Center 5792 is at -1.022744 5.783013 -0.622076 ESP Fit Center 5793 is at -1.342502 5.501590 -0.622076 ESP Fit Center 5794 is at 2.838549 4.600505 -1.038275 ESP Fit Center 5795 is at 2.663095 4.988654 -1.038275 ESP Fit Center 5796 is at 2.424567 5.341567 -1.038275 ESP Fit Center 5797 is at 2.129827 5.649093 -1.038275 ESP Fit Center 5798 is at 1.787355 5.902384 -1.038275 ESP Fit Center 5799 is at 1.407002 6.094154 -1.038275 ESP Fit Center 5800 is at 0.999712 6.218885 -1.038275 ESP Fit Center 5801 is at 0.577200 6.272990 -1.038275 ESP Fit Center 5802 is at 0.151622 6.254912 -1.038275 ESP Fit Center 5803 is at -0.264780 6.165170 -1.038275 ESP Fit Center 5804 is at -0.660025 6.006348 -1.038275 ESP Fit Center 5805 is at -1.022744 5.783013 -1.038275 ESP Fit Center 5806 is at -1.342502 5.501590 -1.038275 ESP Fit Center 5807 is at 2.876389 4.188063 -1.448799 ESP Fit Center 5808 is at 2.766178 4.599377 -1.448799 ESP Fit Center 5809 is at 2.586217 4.985304 -1.448799 ESP Fit Center 5810 is at 2.341974 5.334119 -1.448799 ESP Fit Center 5811 is at 2.040872 5.635221 -1.448799 ESP Fit Center 5812 is at 1.692057 5.879464 -1.448799 ESP Fit Center 5813 is at 1.306130 6.059424 -1.448799 ESP Fit Center 5814 is at 0.894816 6.169636 -1.448799 ESP Fit Center 5815 is at 0.470613 6.206749 -1.448799 ESP Fit Center 5816 is at 0.046410 6.169636 -1.448799 ESP Fit Center 5817 is at -0.364904 6.059424 -1.448799 ESP Fit Center 5818 is at -0.750831 5.879464 -1.448799 ESP Fit Center 5819 is at -1.099645 5.635221 -1.448799 ESP Fit Center 5820 is at -1.400748 5.334119 -1.448799 ESP Fit Center 5821 is at 2.739068 4.187908 -1.842448 ESP Fit Center 5822 is at 2.622525 4.597515 -1.842448 ESP Fit Center 5823 is at 2.432701 4.978733 -1.842448 ESP Fit Center 5824 is at 2.176060 5.318580 -1.842448 ESP Fit Center 5825 is at 1.861343 5.605483 -1.842448 ESP Fit Center 5826 is at 1.499265 5.829672 -1.842448 ESP Fit Center 5827 is at 1.102159 5.983512 -1.842448 ESP Fit Center 5828 is at 0.683545 6.061764 -1.842448 ESP Fit Center 5829 is at 0.257681 6.061764 -1.842448 ESP Fit Center 5830 is at -0.160932 5.983512 -1.842448 ESP Fit Center 5831 is at -0.558039 5.829672 -1.842448 ESP Fit Center 5832 is at -0.920116 5.605483 -1.842448 ESP Fit Center 5833 is at -1.234834 5.318580 -1.842448 ESP Fit Center 5834 is at -1.491474 4.978733 -1.842448 ESP Fit Center 5835 is at 2.580273 3.763860 -2.208485 ESP Fit Center 5836 is at 2.537088 4.188531 -2.208485 ESP Fit Center 5837 is at 2.409301 4.595817 -2.208485 ESP Fit Center 5838 is at 2.202145 4.969041 -2.208485 ESP Fit Center 5839 is at 1.924099 5.292926 -2.208485 ESP Fit Center 5840 is at 1.586547 5.554210 -2.208485 ESP Fit Center 5841 is at 1.203309 5.742198 -2.208485 ESP Fit Center 5842 is at 0.790074 5.849192 -2.208485 ESP Fit Center 5843 is at 0.363761 5.870812 -2.208485 ESP Fit Center 5844 is at -0.058178 5.806173 -2.208485 ESP Fit Center 5845 is at -0.458469 5.657922 -2.208485 ESP Fit Center 5846 is at -0.820722 5.432128 -2.208485 ESP Fit Center 5847 is at -1.130108 5.138034 -2.208485 ESP Fit Center 5848 is at -1.373961 4.787682 -2.208485 ESP Fit Center 5849 is at 2.324637 3.763860 -2.536925 ESP Fit Center 5850 is at 2.274662 4.191427 -2.536925 ESP Fit Center 5851 is at 2.127430 4.595945 -2.536925 ESP Fit Center 5852 is at 1.890878 4.955604 -2.536925 ESP Fit Center 5853 is at 1.577760 5.251016 -2.536925 ESP Fit Center 5854 is at 1.204955 5.466255 -2.536925 ESP Fit Center 5855 is at 0.792561 5.589717 -2.536925 ESP Fit Center 5856 is at 0.362811 5.614748 -2.536925 ESP Fit Center 5857 is at -0.061127 5.539996 -2.536925 ESP Fit Center 5858 is at -0.456399 5.369492 -2.536925 ESP Fit Center 5859 is at -0.801695 5.112428 -2.536925 ESP Fit Center 5860 is at -1.078402 4.782663 -2.536925 ESP Fit Center 5861 is at -1.271600 4.397974 -2.536925 ESP Fit Center 5862 is at -1.370875 3.979099 -2.536925 ESP Fit Center 5863 is at 2.274662 3.336293 -2.536925 ESP Fit Center 5864 is at 2.018429 3.763860 -2.818810 ESP Fit Center 5865 is at 1.961032 4.181456 -2.818810 ESP Fit Center 5866 is at 1.793097 4.568080 -2.818810 ESP Fit Center 5867 is at 1.527080 4.895060 -2.818810 ESP Fit Center 5868 is at 1.182709 5.138143 -2.818810 ESP Fit Center 5869 is at 0.785526 5.279302 -2.818810 ESP Fit Center 5870 is at 0.364986 5.308068 -2.818810 ESP Fit Center 5871 is at -0.047719 5.222307 -2.818810 ESP Fit Center 5872 is at -0.421982 5.028379 -2.818810 ESP Fit Center 5873 is at -0.730045 4.740668 -2.818810 ESP Fit Center 5874 is at -0.949061 4.380512 -2.818810 ESP Fit Center 5875 is at -1.062786 3.974621 -2.818810 ESP Fit Center 5876 is at -1.062786 3.553099 -2.818810 ESP Fit Center 5877 is at -0.949061 3.147208 -2.818810 ESP Fit Center 5878 is at -0.730045 2.787052 -2.818810 ESP Fit Center 5879 is at 1.793097 2.959640 -2.818810 ESP Fit Center 5880 is at 1.961032 3.346264 -2.818810 ESP Fit Center 5881 is at 1.670001 3.763860 -3.046449 ESP Fit Center 5882 is at 1.597669 4.174075 -3.046449 ESP Fit Center 5883 is at 1.389397 4.534811 -3.046449 ESP Fit Center 5884 is at 1.070307 4.802560 -3.046449 ESP Fit Center 5885 is at 0.678885 4.945026 -3.046449 ESP Fit Center 5886 is at 0.262342 4.945026 -3.046449 ESP Fit Center 5887 is at -0.129081 4.802560 -3.046449 ESP Fit Center 5888 is at -0.448171 4.534811 -3.046449 ESP Fit Center 5889 is at -0.656442 4.174075 -3.046449 ESP Fit Center 5890 is at -0.728774 3.763860 -3.046449 ESP Fit Center 5891 is at -0.656442 3.353645 -3.046449 ESP Fit Center 5892 is at -0.448171 2.992909 -3.046449 ESP Fit Center 5893 is at -0.129081 2.725160 -3.046449 ESP Fit Center 5894 is at 0.262342 2.582694 -3.046449 ESP Fit Center 5895 is at 0.678885 2.582694 -3.046449 ESP Fit Center 5896 is at 1.070307 2.725160 -3.046449 ESP Fit Center 5897 is at 1.389397 2.992909 -3.046449 ESP Fit Center 5898 is at 1.597669 3.353645 -3.046449 ESP Fit Center 5899 is at 1.288856 3.763860 -3.213635 ESP Fit Center 5900 is at 1.179232 4.172981 -3.213635 ESP Fit Center 5901 is at 0.879734 4.472479 -3.213635 ESP Fit Center 5902 is at 0.470613 4.582103 -3.213635 ESP Fit Center 5903 is at 0.061492 4.472479 -3.213635 ESP Fit Center 5904 is at -0.238006 4.172981 -3.213635 ESP Fit Center 5905 is at -0.347630 3.763860 -3.213635 ESP Fit Center 5906 is at -0.238006 3.354739 -3.213635 ESP Fit Center 5907 is at 0.061492 3.055241 -3.213635 ESP Fit Center 5908 is at 0.470613 2.945617 -3.213635 ESP Fit Center 5909 is at 0.879734 3.055241 -3.213635 ESP Fit Center 5910 is at 1.179232 3.354739 -3.213635 ESP Fit Center 5911 is at 0.885392 3.763860 -3.315806 ESP Fit Center 5912 is at 0.678002 4.123069 -3.315806 ESP Fit Center 5913 is at 0.263224 4.123069 -3.315806 ESP Fit Center 5914 is at 0.055835 3.763860 -3.315806 ESP Fit Center 5915 is at 0.263224 3.404651 -3.315806 ESP Fit Center 5916 is at 0.678002 3.404651 -3.315806 ESP Fit Center 5917 is at 0.470613 3.763860 -3.350175 ESP Fit Center 5918 is at 0.536571 3.297302 4.003919 ESP Fit Center 5919 is at 0.951350 3.297302 3.969549 ESP Fit Center 5920 is at 0.743961 3.656511 3.969549 ESP Fit Center 5921 is at 0.329182 3.656511 3.969549 ESP Fit Center 5922 is at 0.121793 3.297302 3.969549 ESP Fit Center 5923 is at 0.329182 2.938094 3.969549 ESP Fit Center 5924 is at 0.743961 2.938094 3.969549 ESP Fit Center 5925 is at 1.354814 3.297302 3.867378 ESP Fit Center 5926 is at 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5945 is at -0.590484 3.707517 3.700193 ESP Fit Center 5946 is at -0.662816 3.297302 3.700193 ESP Fit Center 5947 is at -0.590484 2.887088 3.700193 ESP Fit Center 5948 is at -0.382213 2.526351 3.700193 ESP Fit Center 5949 is at -0.063122 2.258602 3.700193 ESP Fit Center 5950 is at 0.328300 2.116136 3.700193 ESP Fit Center 5951 is at 0.744843 2.116136 3.700193 ESP Fit Center 5952 is at 1.136265 2.258602 3.700193 ESP Fit Center 5953 is at 1.455355 2.526351 3.700193 ESP Fit Center 5954 is at 1.663627 2.887088 3.700193 ESP Fit Center 5955 is at 2.084387 3.297302 3.472553 ESP Fit Center 5956 is at 2.026990 3.714898 3.472553 ESP Fit Center 5957 is at 1.859055 4.101523 3.472553 ESP Fit Center 5958 is at 1.593038 4.428502 3.472553 ESP Fit Center 5959 is at 1.248667 4.671585 3.472553 ESP Fit Center 5960 is at 0.851484 4.812744 3.472553 ESP Fit Center 5961 is at 0.430945 4.841510 3.472553 ESP Fit Center 5962 is at 0.018239 4.755749 3.472553 ESP Fit Center 5963 is at -0.356024 4.561822 3.472553 ESP Fit Center 5964 is at -0.664087 4.274110 3.472553 ESP Fit Center 5965 is at -0.883103 3.913954 3.472553 ESP Fit Center 5966 is at -0.996828 3.508063 3.472553 ESP Fit Center 5967 is at -0.996828 3.086542 3.472553 ESP Fit Center 5968 is at -0.883103 2.680651 3.472553 ESP Fit Center 5969 is at -0.664087 2.320494 3.472553 ESP Fit Center 5970 is at -0.356024 2.032783 3.472553 ESP Fit Center 5971 is at 0.018239 1.838856 3.472553 ESP Fit Center 5972 is at 0.430945 1.753095 3.472553 ESP Fit Center 5973 is at 0.851484 1.781860 3.472553 ESP Fit Center 5974 is at 1.248667 1.923019 3.472553 ESP Fit Center 5975 is at 1.593038 2.166103 3.472553 ESP Fit Center 5976 is at 1.859055 2.493082 3.472553 ESP Fit Center 5977 is at 2.026990 2.879707 3.472553 ESP Fit Center 5978 is at 2.390596 3.297302 3.190668 ESP Fit Center 5979 is at 2.340620 3.724870 3.190668 ESP Fit Center 5980 is at 2.193388 4.129387 3.190668 ESP Fit Center 5981 is at 1.956836 4.489046 3.190668 ESP Fit Center 5982 is at 1.643718 4.784458 3.190668 ESP Fit Center 5983 is at 1.270913 4.999697 3.190668 ESP Fit Center 5984 is at 0.858519 5.123160 3.190668 ESP Fit Center 5985 is at 0.428769 5.148190 3.190668 ESP Fit Center 5986 is at 0.004831 5.073438 3.190668 ESP Fit Center 5987 is at -0.390441 4.902935 3.190668 ESP Fit Center 5988 is at -0.735737 4.645871 3.190668 ESP Fit Center 5989 is at -1.012443 4.316105 3.190668 ESP Fit Center 5990 is at -1.205641 3.931416 3.190668 ESP Fit Center 5991 is at -1.304917 3.512542 3.190668 ESP Fit Center 5992 is at -1.304917 3.082063 3.190668 ESP Fit Center 5993 is at -1.205641 2.663189 3.190668 ESP Fit Center 5994 is at -1.012443 2.278499 3.190668 ESP Fit Center 5995 is at -0.735737 1.948734 3.190668 ESP Fit Center 5996 is at -0.390441 1.691670 3.190668 ESP Fit Center 5997 is at 0.004831 1.521167 3.190668 ESP Fit Center 5998 is at 0.428769 1.446415 3.190668 ESP Fit Center 5999 is at 0.858519 1.471445 3.190668 ESP Fit Center 6000 is at 1.270913 1.594908 3.190668 ESP Fit Center 6001 is at 1.643718 1.810147 3.190668 ESP Fit Center 6002 is at 1.956836 2.105559 3.190668 ESP Fit Center 6003 is at 2.193388 2.465218 3.190668 ESP Fit Center 6004 is at 2.340620 2.869735 3.190668 ESP Fit Center 6005 is at 2.646231 3.297302 2.862228 ESP Fit Center 6006 is at 2.603046 3.721974 2.862228 ESP Fit Center 6007 is at 2.475260 4.129259 2.862228 ESP Fit Center 6008 is at 2.268103 4.502484 2.862228 ESP Fit Center 6009 is at 1.990057 4.826368 2.862228 ESP Fit Center 6010 is at 1.652505 5.087653 2.862228 ESP Fit Center 6011 is at 1.269267 5.275640 2.862228 ESP Fit Center 6012 is at 0.856032 5.382634 2.862228 ESP Fit Center 6013 is at 0.429719 5.404254 2.862228 ESP Fit Center 6014 is at 0.007780 5.339616 2.862228 ESP Fit Center 6015 is at -0.392510 5.191364 2.862228 ESP Fit Center 6016 is at -0.754764 4.965570 2.862228 ESP Fit Center 6017 is at -1.064150 4.671477 2.862228 ESP Fit Center 6018 is at -1.308002 4.321124 2.862228 ESP Fit Center 6019 is at -1.476338 3.928857 2.862228 ESP Fit Center 6020 is at -1.562264 3.510733 2.862228 ESP Fit Center 6021 is at -1.562264 3.083872 2.862228 ESP Fit Center 6022 is at -1.476338 2.665748 2.862228 ESP Fit Center 6023 is at -1.308002 2.273481 2.862228 ESP Fit Center 6024 is at -1.064150 1.923128 2.862228 ESP Fit Center 6025 is at -0.754764 1.629035 2.862228 ESP Fit Center 6026 is at 2.268103 2.092121 2.862228 ESP Fit Center 6027 is at 2.475260 2.465346 2.862228 ESP Fit Center 6028 is at 2.603046 2.872631 2.862228 ESP Fit Center 6029 is at 2.844320 3.297302 2.496191 ESP Fit Center 6030 is at 2.805026 3.721350 2.496191 ESP Fit Center 6031 is at 2.688483 4.130957 2.496191 ESP Fit Center 6032 is at 2.498659 4.512176 2.496191 ESP Fit Center 6033 is at 2.242018 4.852023 2.496191 ESP Fit Center 6034 is at 1.927301 5.138926 2.496191 ESP Fit Center 6035 is at 1.565224 5.363114 2.496191 ESP Fit Center 6036 is at 1.168117 5.516954 2.496191 ESP Fit Center 6037 is at 0.749504 5.595207 2.496191 ESP Fit Center 6038 is at 0.323639 5.595207 2.496191 ESP Fit Center 6039 is at -0.094974 5.516954 2.496191 ESP Fit Center 6040 is at -0.492081 5.363114 2.496191 ESP Fit Center 6041 is at -0.854158 5.138926 2.496191 ESP Fit Center 6042 is at -1.168876 4.852023 2.496191 ESP Fit Center 6043 is at -1.425516 4.512176 2.496191 ESP Fit Center 6044 is at -1.615340 4.130957 2.496191 ESP Fit Center 6045 is at -1.731884 3.721350 2.496191 ESP Fit Center 6046 is at -1.771177 3.297302 2.496191 ESP Fit Center 6047 is at -1.731884 2.873255 2.496191 ESP Fit Center 6048 is at -1.615340 2.463647 2.496191 ESP Fit Center 6049 is at 2.805026 2.873255 2.496191 ESP Fit Center 6050 is at 2.942347 3.721506 2.102542 ESP Fit Center 6051 is at 2.832136 4.132820 2.102542 ESP Fit Center 6052 is at 2.652175 4.518747 2.102542 ESP Fit Center 6053 is at 2.407933 4.867561 2.102542 ESP Fit Center 6054 is at 2.106830 5.168664 2.102542 ESP Fit Center 6055 is at 1.758016 5.412906 2.102542 ESP Fit Center 6056 is at 1.372089 5.592867 2.102542 ESP Fit Center 6057 is at 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Center 6076 is at 0.217580 5.788354 1.692019 ESP Fit Center 6077 is at -0.198822 5.698613 1.692019 ESP Fit Center 6078 is at -0.594067 5.539790 1.692019 ESP Fit Center 6079 is at -0.956786 5.316455 1.692019 ESP Fit Center 6080 is at -1.276544 5.035033 1.692019 ESP Fit Center 6081 is at -1.544142 4.703619 1.692019 ESP Fit Center 6082 is at -1.751881 4.331748 1.692019 ESP Fit Center 6083 is at -1.893786 3.930118 1.692019 ESP Fit Center 6084 is at 2.490525 4.875010 1.275819 ESP Fit Center 6085 is at 2.195785 5.182536 1.275819 ESP Fit Center 6086 is at 1.853313 5.435827 1.275819 ESP Fit Center 6087 is at 1.472961 5.627596 1.275819 ESP Fit Center 6088 is at 1.065670 5.752328 1.275819 ESP Fit Center 6089 is at 0.643158 5.806433 1.275819 ESP Fit Center 6090 is at 0.217580 5.788354 1.275819 ESP Fit Center 6091 is at -0.198822 5.698613 1.275819 ESP Fit Center 6092 is at -0.594067 5.539790 1.275819 ESP Fit Center 6093 is at -0.956786 5.316455 1.275819 ESP Fit Center 6094 is at -1.276544 5.035033 1.275819 ESP Fit Center 6095 is at -1.544142 4.703619 1.275819 ESP Fit Center 6096 is at -1.751881 4.331748 1.275819 ESP Fit Center 6097 is at 1.758016 5.412906 0.865295 ESP Fit Center 6098 is at 1.372089 5.592867 0.865295 ESP Fit Center 6099 is at 0.960775 5.703078 0.865295 ESP Fit Center 6100 is at 0.536571 5.740191 0.865295 ESP Fit Center 6101 is at 0.112368 5.703078 0.865295 ESP Fit Center 6102 is at -0.298946 5.592867 0.865295 ESP Fit Center 6103 is at -0.684873 5.412906 0.865295 ESP Fit Center 6104 is at -1.033687 5.168664 0.865295 ESP Fit Center 6105 is at -1.334790 4.867561 0.865295 ESP Fit Center 6106 is at -0.993729 0.119072 3.054066 ESP Fit Center 6107 is at -0.571356 0.119072 3.020825 ESP Fit Center 6108 is at -0.782543 0.484858 3.020825 ESP Fit Center 6109 is at -1.204916 0.484858 3.020825 ESP Fit Center 6110 is at -1.416102 0.119072 3.020825 ESP Fit Center 6111 is at -1.204916 -0.246713 3.020825 ESP Fit Center 6112 is at -0.782543 -0.246713 3.020825 ESP Fit Center 6113 is 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2.759784 ESP Fit Center 6132 is at -2.145581 0.538312 2.759784 ESP Fit Center 6133 is at -1.206583 -1.088080 2.759784 ESP Fit Center 6134 is at -0.780876 -1.088080 2.759784 ESP Fit Center 6135 is at -0.380842 -0.942479 2.759784 ESP Fit Center 6136 is at -2.115922 1.241265 2.538412 ESP Fit Center 6137 is at -2.368129 0.912582 2.538412 ESP Fit Center 6138 is at -0.582978 -1.413871 2.538412 ESP Fit Center 6139 is at -2.486393 1.309432 2.263255 ESP Fit Center 6140 is at -0.478750 -2.003700 -1.232954 ESP Fit Center 6141 is at -0.568895 -1.742249 -1.555122 ESP Fit Center 6142 is at -0.582978 -1.413871 -1.830280 ESP Fit Center 6143 is at -0.200219 -1.255327 -1.830280 ESP Fit Center 6144 is at 0.232045 0.119072 -2.051651 ESP Fit Center 6145 is at -0.780876 -1.088080 -2.051651 ESP Fit Center 6146 is at -0.380842 -0.942479 -2.051651 ESP Fit Center 6147 is at -0.054732 -0.668840 -2.051651 ESP Fit Center 6148 is at 0.158122 -0.300167 -2.051651 ESP Fit Center 6149 is at -0.159384 0.119072 -2.213786 ESP Fit Center 6150 is at -0.993729 -0.715274 -2.213786 ESP Fit Center 6151 is at -0.576556 -0.603492 -2.213786 ESP Fit Center 6152 is at -0.271165 -0.298101 -2.213786 ESP Fit Center 6153 is at -0.571356 0.119072 -2.312692 ESP Fit Center 6154 is at -1.416102 0.119072 -2.312692 ESP Fit Center 6155 is at -1.204916 -0.246713 -2.312692 ESP Fit Center 6156 is at -0.782543 -0.246713 -2.312692 ESP Fit Center 6157 is at -0.993729 0.119072 -2.345934 ESP Fit Center 6158 is at -2.393460 -0.663645 2.927819 ESP Fit Center 6159 is at -1.971087 -0.663645 2.894578 ESP Fit Center 6160 is at -2.182273 -0.297859 2.894578 ESP Fit Center 6161 is at -2.604646 -0.297859 2.894578 ESP Fit Center 6162 is at -2.815833 -0.663645 2.894578 ESP Fit Center 6163 is at -2.182273 -1.029431 2.894578 ESP Fit Center 6164 is at -2.393460 0.170701 2.795672 ESP Fit Center 6165 is at -2.810633 0.058920 2.795672 ESP Fit Center 6166 is at -3.116024 -0.246472 2.795672 ESP Fit Center 6167 is at -3.227805 -0.663645 2.795672 ESP Fit Center 6168 is at -1.670895 -1.080818 2.795672 ESP Fit Center 6169 is at -2.606313 0.543507 2.633537 ESP Fit Center 6170 is at -3.006347 0.397907 2.633537 ESP Fit Center 6171 is at -3.332457 0.124268 2.633537 ESP Fit Center 6172 is at -3.545311 -0.244405 2.633537 ESP Fit Center 6173 is at -2.804211 0.869299 2.412165 ESP Fit Center 6174 is at -3.186970 0.710755 2.412165 ESP Fit Center 6175 is at -0.900796 -1.854004 -1.681369 ESP Fit Center 6176 is at -1.599949 -2.038045 -1.956527 ESP Fit Center 6177 is at -1.271267 -1.785838 -1.956527 ESP Fit Center 6178 is at -1.019060 -1.457155 -1.956527 ESP Fit Center 6179 is at -2.180606 -1.870797 -2.177898 ESP Fit Center 6180 is at -1.780572 -1.725196 -2.177898 ESP Fit Center 6181 is at -1.454462 -1.451557 -2.177898 ESP Fit Center 6182 is at -1.241608 -1.082884 -2.177898 ESP Fit Center 6183 is at -1.559114 -0.663645 -2.340033 ESP Fit Center 6184 is at -1.670895 -0.246472 -2.340033 ESP Fit Center 6185 is at -2.393460 -1.497991 -2.340033 ESP Fit Center 6186 is at -1.976287 -1.386210 -2.340033 ESP Fit Center 6187 is at -1.670895 -1.080818 -2.340033 ESP Fit Center 6188 is at -1.971087 -0.663645 -2.438939 ESP Fit Center 6189 is at -2.182273 -1.029431 -2.438939 ESP Fit Center 6190 is at -3.648339 0.426288 2.466782 ESP Fit Center 6191 is at -3.859526 0.060503 2.466782 ESP Fit Center 6192 is at -3.437153 0.894848 2.367877 ESP Fit Center 6193 is at -3.854325 0.783067 2.367877 ESP Fit Center 6194 is at -4.159717 0.477675 2.367877 ESP Fit Center 6195 is at -3.224299 1.267655 2.205742 ESP Fit Center 6196 is at -3.650006 1.267655 2.205742 ESP Fit Center 6197 is at -4.050040 1.122054 2.205742 ESP Fit Center 6198 is at -4.376150 0.848415 2.205742 ESP Fit Center 6199 is at -4.559345 1.182695 1.984370 ESP Fit Center 6200 is at -1.850132 0.060503 -2.384322 ESP Fit Center 6201 is at -2.643642 -1.313897 -2.384322 ESP Fit Center 6202 is at -2.211378 0.060503 -2.605694 ESP Fit Center 6203 is at -2.824265 -1.001049 -2.605694 ESP Fit Center 6204 is 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-4.003477 1.925194 2.058824 ESP Fit Center 6223 is at -4.115258 1.508021 2.058824 ESP Fit Center 6224 is at -3.493766 2.715173 1.896689 ESP Fit Center 6225 is at -3.893799 2.569573 1.896689 ESP Fit Center 6226 is at -4.219910 2.295934 1.896689 ESP Fit Center 6227 is at -4.432763 1.927261 1.896689 ESP Fit Center 6228 is at -4.506686 1.508021 1.896689 ESP Fit Center 6229 is at -3.691663 3.040965 1.675317 ESP Fit Center 6230 is at -4.074422 2.882421 1.675317 ESP Fit Center 6231 is at -4.403105 2.630214 1.675317 ESP Fit Center 6232 is at -4.655312 2.301531 1.675317 ESP Fit Center 6233 is at -4.813856 1.918772 1.675317 ESP Fit Center 6234 is at -4.867932 1.508021 1.675317 ESP Fit Center 6235 is at -4.109278 3.228140 1.400159 ESP Fit Center 6236 is at -4.471272 3.000685 1.400159 ESP Fit Center 6237 is at -4.773576 2.698381 1.400159 ESP Fit Center 6238 is at -5.001031 2.336387 1.400159 ESP Fit Center 6239 is at -5.142233 1.932856 1.400159 ESP Fit Center 6240 is at -3.995342 3.572230 1.077991 ESP Fit Center 6241 is at -4.373085 3.399720 1.077991 ESP Fit Center 6242 is at -4.711354 3.158840 1.077991 ESP Fit Center 6243 is at -4.997924 2.858294 1.077991 ESP Fit Center 6244 is at -5.222436 2.508946 1.077991 ESP Fit Center 6245 is at -5.376777 2.123423 1.077991 ESP Fit Center 6246 is at -4.103716 3.768656 0.716745 ESP Fit Center 6247 is at -4.483771 3.591434 0.716745 ESP Fit Center 6248 is at -5.650081 1.925770 0.716745 ESP Fit Center 6249 is at -1.788249 0.317662 -2.418217 ESP Fit Center 6250 is at -3.280912 3.095041 -2.693375 ESP Fit Center 6251 is at -2.158719 0.385828 -2.693375 ESP Fit Center 6252 is at -1.906512 0.714511 -2.693375 ESP Fit Center 6253 is at -3.068059 2.715173 -2.914747 ESP Fit Center 6254 is at -3.493766 2.715173 -2.914747 ESP Fit Center 6255 is at -4.506686 1.508021 -2.914747 ESP Fit Center 6256 is at -4.432763 1.088782 -2.914747 ESP Fit Center 6257 is at -4.219910 0.720109 -2.914747 ESP Fit Center 6258 is at -3.893799 0.446469 -2.914747 ESP Fit Center 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5.256443 -1.047871 ESP Fit Center 6479 is at -2.853084 5.135888 -1.047871 ESP Fit Center 6480 is at -3.219344 4.940118 -1.047871 ESP Fit Center 6481 is at -3.540374 4.676656 -1.047871 ESP Fit Center 6482 is at -3.803836 4.355626 -1.047871 ESP Fit Center 6483 is at -1.833776 5.163301 -1.453072 ESP Fit Center 6484 is at -2.250966 5.163301 -1.453072 ESP Fit Center 6485 is at -2.659039 5.076562 -1.453072 ESP Fit Center 6486 is at -3.040161 4.906876 -1.453072 ESP Fit Center 6487 is at -3.377674 4.661658 -1.453072 ESP Fit Center 6488 is at -3.656829 4.351625 -1.453072 ESP Fit Center 6489 is at -1.730503 4.947342 -1.826508 ESP Fit Center 6490 is at -2.146798 4.971589 -1.826508 ESP Fit Center 6491 is at -2.557462 4.899177 -1.826508 ESP Fit Center 6492 is at -2.940358 4.734012 -1.826508 ESP Fit Center 6493 is at -3.274843 4.484997 -1.826508 ESP Fit Center 6494 is at -3.542886 4.165557 -1.826508 ESP Fit Center 6495 is at -1.731622 4.674057 -2.153827 ESP Fit Center 6496 is at -2.146601 4.702443 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ESP Fit Center 6515 is at -7.473629 -0.549146 0.080938 ESP Fit Center 6516 is at -7.440797 -0.966318 0.080938 ESP Fit Center 6517 is at -6.274503 1.717141 -0.341435 ESP Fit Center 6518 is at -6.603250 1.466548 -0.341435 ESP Fit Center 6519 is at -7.127709 0.830605 -0.341435 ESP Fit Center 6520 is at -7.311128 0.460161 -0.341435 ESP Fit Center 6521 is at -7.435849 0.066059 -0.341435 ESP Fit Center 6522 is at -7.498949 -0.342463 -0.341435 ESP Fit Center 6523 is at -7.498949 -0.755829 -0.341435 ESP Fit Center 6524 is at -7.473629 -0.549146 -0.763808 ESP Fit Center 6525 is at -7.440797 -0.966318 -0.763808 ESP Fit Center 6526 is at -7.339701 -0.971800 -1.175781 ESP Fit Center 6527 is at -3.972525 -0.549146 -2.909288 ESP Fit Center 6528 is at -5.614525 -4.626896 -0.896294 ESP Fit Center 6529 is at -5.207625 -4.724585 -0.896294 ESP Fit Center 6530 is at -5.420822 -4.579935 -1.308267 ESP Fit Center 6531 is at -5.002503 -4.649740 -1.308267 ESP Fit Center 6532 is at -4.578400 -4.649740 -1.308267 ESP Fit Center 6533 is at -4.160081 -4.579935 -1.308267 ESP Fit Center 6534 is at -5.613256 -4.351293 -1.699696 ESP Fit Center 6535 is at -5.208200 -4.459828 -1.699696 ESP Fit Center 6536 is at -4.790452 -4.496376 -1.699696 ESP Fit Center 6537 is at -5.882625 -3.982357 -2.060942 ESP Fit Center 6538 is at -5.504881 -4.154867 -2.060942 ESP Fit Center 6539 is at -6.651773 -1.665824 -2.383110 ESP Fit Center 6540 is at -5.980811 -3.583322 -2.383110 ESP Fit Center 6541 is at -5.618818 -3.810778 -2.383110 ESP Fit Center 6542 is at -6.323396 -1.679907 -2.658267 ESP Fit Center 6543 is at -6.377472 -2.090658 -2.658267 ESP Fit Center 6544 is at -6.323396 -2.501409 -2.658267 ESP Fit Center 6545 is at -6.164852 -2.884168 -2.658267 ESP Fit Center 6546 is at -5.912644 -3.212851 -2.658267 ESP Fit Center 6547 is at -5.942303 -1.671419 -2.879639 ESP Fit Center 6548 is at -6.016226 -2.090658 -2.879639 ESP Fit Center 6549 is at -5.942303 -2.509898 -2.879639 ESP Fit Center 6550 is at -5.513016 -1.673485 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Center 6714 is at -6.538916 1.469534 0.995235 ESP Fit Center 6715 is at -6.859946 1.206072 0.995235 ESP Fit Center 6716 is at -7.123408 0.885042 0.995235 ESP Fit Center 6717 is at -7.319178 0.518782 0.995235 ESP Fit Center 6718 is at -7.439733 0.121367 0.995235 ESP Fit Center 6719 is at -7.480439 -0.291931 0.995235 ESP Fit Center 6720 is at -7.439733 -0.705230 0.995235 ESP Fit Center 6721 is at -7.319178 -1.102645 0.995235 ESP Fit Center 6722 is at -7.123408 -1.468905 0.995235 ESP Fit Center 6723 is at -6.068410 1.749270 0.573840 ESP Fit Center 6724 is at -6.441943 1.578683 0.573840 ESP Fit Center 6725 is at -6.776442 1.340488 0.573840 ESP Fit Center 6726 is at -7.059817 1.043292 0.573840 ESP Fit Center 6727 is at -7.281827 0.697838 0.573840 ESP Fit Center 6728 is at -7.434448 0.316611 0.573840 ESP Fit Center 6729 is at -7.512162 -0.086610 0.573840 ESP Fit Center 6730 is at -7.512162 -0.497253 0.573840 ESP Fit Center 6731 is at -7.434448 -0.900474 0.573840 ESP Fit Center 6732 is at 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Center 7147 is at -2.462168 -3.210767 -2.227176 ESP Fit Center 7148 is at -2.333249 -2.813995 -2.227176 ESP Fit Center 7149 is at -2.489246 -2.399091 -2.600612 ESP Fit Center 7150 is at -2.537657 -1.984911 -2.600612 ESP Fit Center 7151 is at -2.680279 -1.593059 -2.600612 ESP Fit Center 7152 is at -2.909424 -1.244661 -2.600612 ESP Fit Center 7153 is at -5.517693 -3.705436 -2.600612 ESP Fit Center 7154 is at -5.183208 -3.954451 -2.600612 ESP Fit Center 7155 is at -4.800312 -4.119616 -2.600612 ESP Fit Center 7156 is at -4.389647 -4.192027 -2.600612 ESP Fit Center 7157 is at -3.973353 -4.167781 -2.600612 ESP Fit Center 7158 is at -3.573871 -4.048184 -2.600612 ESP Fit Center 7159 is at -3.212739 -3.839684 -2.600612 ESP Fit Center 7160 is at -2.909424 -3.553521 -2.600612 ESP Fit Center 7161 is at -2.680279 -3.205123 -2.600612 ESP Fit Center 7162 is at -2.537657 -2.813271 -2.600612 ESP Fit Center 7163 is at -2.757870 -2.399091 -2.927931 ESP Fit Center 7164 is at -2.814508 -1.987017 -2.927931 ESP Fit Center 7165 is at -2.980222 -1.605504 -2.927931 ESP Fit Center 7166 is at -3.242722 -1.282848 -2.927931 ESP Fit Center 7167 is at -3.582540 -1.042979 -2.927931 ESP Fit Center 7168 is at -3.974472 -0.903686 -2.927931 ESP Fit Center 7169 is at -5.798345 -2.607065 -2.927931 ESP Fit Center 7170 is at -5.686124 -3.007589 -2.927931 ESP Fit Center 7171 is at -5.470004 -3.362984 -2.927931 ESP Fit Center 7172 is at -5.166013 -3.646891 -2.927931 ESP Fit Center 7173 is at -4.796699 -3.838254 -2.927931 ESP Fit Center 7174 is at -4.389450 -3.922881 -2.927931 ESP Fit Center 7175 is at -3.974472 -3.894496 -2.927931 ESP Fit Center 7176 is at -3.582540 -3.755203 -2.927931 ESP Fit Center 7177 is at -3.242722 -3.515334 -2.927931 ESP Fit Center 7178 is at -2.980222 -3.192678 -2.927931 ESP Fit Center 7179 is at -2.814508 -2.811165 -2.927931 ESP Fit Center 7180 is at -3.085189 -2.399091 -3.196554 ESP Fit Center 7181 is at -3.157559 -1.988656 -3.196554 ESP Fit Center 7182 is at -3.365943 -1.627726 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-1.683238 -3.396160 ESP Fit Center 7201 is at -4.285220 -1.572495 -3.396160 ESP Fit Center 7202 is at -4.698518 -1.683238 -3.396160 ESP Fit Center 7203 is at -5.001074 -1.985793 -3.396160 ESP Fit Center 7204 is at -5.111817 -2.399091 -3.396160 ESP Fit Center 7205 is at -5.001074 -2.812389 -3.396160 ESP Fit Center 7206 is at -4.698518 -3.114944 -3.396160 ESP Fit Center 7207 is at -4.285220 -3.225687 -3.396160 ESP Fit Center 7208 is at -3.871922 -3.114944 -3.396160 ESP Fit Center 7209 is at -3.569367 -2.812389 -3.396160 ESP Fit Center 7210 is at -3.863825 -2.399091 -3.519076 ESP Fit Center 7211 is at -4.074523 -2.034152 -3.519076 ESP Fit Center 7212 is at -4.495918 -2.034152 -3.519076 ESP Fit Center 7213 is at -4.706615 -2.399091 -3.519076 ESP Fit Center 7214 is at -4.495918 -2.764030 -3.519076 ESP Fit Center 7215 is at -4.074523 -2.764030 -3.519076 ESP Fit Center 7216 is at -4.285220 -2.399091 -3.560580 ESP Fit Center 7217 is at -4.471437 -2.251353 3.693643 ESP Fit Center 7218 is at -4.050042 -2.251353 3.652140 ESP Fit Center 7219 is at -4.260740 -1.886414 3.652140 ESP Fit Center 7220 is at -4.682135 -1.886414 3.652140 ESP Fit Center 7221 is at -4.892833 -2.251353 3.652140 ESP Fit Center 7222 is at -4.682135 -2.616292 3.652140 ESP Fit Center 7223 is at -4.260740 -2.616292 3.652140 ESP Fit Center 7224 is at -3.644841 -2.251353 3.529223 ESP Fit Center 7225 is at -3.755584 -1.838055 3.529223 ESP Fit Center 7226 is at -4.058139 -1.535500 3.529223 ESP Fit Center 7227 is at -4.471437 -1.424757 3.529223 ESP Fit Center 7228 is at -4.884736 -1.535500 3.529223 ESP Fit Center 7229 is at -5.187291 -1.838055 3.529223 ESP Fit Center 7230 is at -5.298034 -2.251353 3.529223 ESP Fit Center 7231 is at -5.187291 -2.664651 3.529223 ESP Fit Center 7232 is at -4.884736 -2.967206 3.529223 ESP Fit Center 7233 is at -4.471437 -3.077949 3.529223 ESP Fit Center 7234 is at -4.058139 -2.967206 3.529223 ESP Fit Center 7235 is at -3.755584 -2.664651 3.529223 ESP Fit Center 7236 is at -3.271406 -2.251353 3.329618 ESP Fit Center 7237 is at -3.343777 -1.840918 3.329618 ESP Fit Center 7238 is at -3.552160 -1.479987 3.329618 ESP Fit Center 7239 is at -3.871422 -1.212095 3.329618 ESP Fit Center 7240 is at -4.263054 -1.069552 3.329618 ESP Fit Center 7241 is at -4.679821 -1.069552 3.329618 ESP Fit Center 7242 is at -5.071453 -1.212095 3.329618 ESP Fit Center 7243 is at -5.390715 -1.479987 3.329618 ESP Fit Center 7244 is at -5.599098 -1.840918 3.329618 ESP Fit Center 7245 is at -5.671469 -2.251353 3.329618 ESP Fit Center 7246 is at -5.599098 -2.661788 3.329618 ESP Fit Center 7247 is at -5.390715 -3.022718 3.329618 ESP Fit Center 7248 is at -5.071453 -3.290611 3.329618 ESP Fit Center 7249 is at -4.679821 -3.433153 3.329618 ESP Fit Center 7250 is at -4.263054 -3.433153 3.329618 ESP Fit Center 7251 is at -3.871422 -3.290611 3.329618 ESP Fit Center 7252 is at -3.552160 -3.022718 3.329618 ESP Fit Center 7253 is at -3.343777 -2.661788 3.329618 ESP Fit Center 7254 is at -3.428939 -1.135110 3.060994 ESP Fit Center 7255 is at -3.768757 -0.895241 3.060994 ESP Fit Center 7256 is at -4.160689 -0.755948 3.060994 ESP Fit Center 7257 is at -4.575668 -0.727563 3.060994 ESP Fit Center 7258 is at -4.982916 -0.812190 3.060994 ESP Fit Center 7259 is at -5.352231 -1.003553 3.060994 ESP Fit Center 7260 is at -5.656221 -1.287460 3.060994 ESP Fit Center 7261 is at -5.872341 -1.642855 3.060994 ESP Fit Center 7262 is at -5.984562 -2.043379 3.060994 ESP Fit Center 7263 is at -5.984562 -2.459327 3.060994 ESP Fit Center 7264 is at -5.872341 -2.859851 3.060994 ESP Fit Center 7265 is at -5.656221 -3.215245 3.060994 ESP Fit Center 7266 is at -5.352231 -3.499152 3.060994 ESP Fit Center 7267 is at -4.982916 -3.690516 3.060994 ESP Fit Center 7268 is at -3.398956 -0.810760 2.733675 ESP Fit Center 7269 is at -3.760088 -0.602260 2.733675 ESP Fit Center 7270 is at -4.159570 -0.482663 2.733675 ESP Fit Center 7271 is at -4.575864 -0.458417 2.733675 ESP Fit Center 7272 is at -4.986529 -0.530828 2.733675 ESP Fit Center 7273 is at -5.369425 -0.695993 2.733675 ESP Fit Center 7274 is at -5.703910 -0.945008 2.733675 ESP Fit Center 7275 is at -5.971952 -1.264449 2.733675 ESP Fit Center 7276 is at -6.159101 -1.637093 2.733675 ESP Fit Center 7277 is at -6.255268 -2.042853 2.733675 ESP Fit Center 7278 is at -6.255268 -2.459853 2.733675 ESP Fit Center 7279 is at -6.159101 -2.865612 2.733675 ESP Fit Center 7280 is at -5.971952 -3.238257 2.733675 ESP Fit Center 7281 is at -5.703910 -3.557697 2.733675 ESP Fit Center 7282 is at -5.369425 -3.806712 2.733675 ESP Fit Center 7283 is at -6.294490 -1.439677 2.360240 ESP Fit Center 7284 is at -6.423409 -1.836449 2.360240 ESP Fit Center 7285 is at -6.467017 -2.251353 2.360240 ESP Fit Center 7286 is at -6.423409 -2.666257 2.360240 ESP Fit Center 7287 is at -6.294490 -3.063028 2.360240 ESP Fit Center 7288 is at -6.085895 -3.424325 2.360240 ESP Fit Center 7289 is at -6.549227 -1.838055 1.955038 ESP Fit Center 7290 is at -6.589934 -2.251353 1.955038 ESP Fit Center 7291 is at -6.549227 -2.664651 1.955038 ESP Fit Center 7292 is at -6.428673 -3.062066 1.955038 ESP Fit Center 7293 is at -6.621657 -2.046032 1.533643 ESP Fit Center 7294 is at 1.434297 -4.259495 -0.458533 ESP Fit Center 7295 is at 1.752128 -4.530949 -0.458533 ESP Fit Center 7296 is at 2.108511 -4.749341 -0.458533 ESP Fit Center 7297 is at 2.494671 -4.909293 -0.458533 ESP Fit Center 7298 is at 2.901098 -5.006868 -0.458533 ESP Fit Center 7299 is at 1.355789 -4.411017 -0.834090 ESP Fit Center 7300 is at 1.672997 -4.674999 -0.834090 ESP Fit Center 7301 is at 2.025261 -4.889983 -0.834090 ESP Fit Center 7302 is at 2.405073 -5.051386 -0.834090 ESP Fit Center 7303 is at 2.804338 -5.155767 -0.834090 ESP Fit Center 7304 is at 3.214546 -5.200903 -0.834090 ESP Fit Center 7305 is at 0.941499 -4.102480 -1.228360 ESP Fit Center 7306 is at 1.204903 -4.416393 -1.228360 ESP Fit Center 7307 is at 1.509432 -4.690592 -1.228360 ESP Fit Center 7308 is at 1.849159 -4.919741 -1.228360 ESP Fit Center 7309 is at 2.217471 -5.099379 -1.228360 ESP Fit Center 7310 is at 2.607200 -5.226009 -1.228360 ESP Fit Center 7311 is at 3.010759 -5.297168 -1.228360 ESP Fit Center 7312 is at 3.420294 -5.311469 -1.228360 ESP Fit Center 7313 is at 3.827834 -5.268635 -1.228360 ESP Fit Center 7314 is at 3.422240 -5.367189 -1.634001 ESP Fit Center 7315 is at 3.837516 -5.323542 -1.634001 ESP Fit Center 7316 is at 4.242675 -5.222524 -1.634001 ESP Fit Center 7317 is at 6.281664 -2.792552 -1.634001 ESP Fit Center 7318 is at 6.310792 -2.376006 -2.043456 ESP Fit Center 7319 is at 3.837516 -5.323542 -2.043456 ESP Fit Center 7320 is at 4.242675 -5.222524 -2.043456 ESP Fit Center 7321 is at 4.629833 -5.066102 -2.043456 ESP Fit Center 7322 is at 4.991453 -4.857321 -2.043456 ESP Fit Center 7323 is at 5.320498 -4.600243 -2.043456 ESP Fit Center 7324 is at 5.610561 -4.299873 -2.043456 ESP Fit Center 7325 is at 5.855999 -3.962058 -2.043456 ESP Fit Center 7326 is at 6.052033 -3.593371 -2.043456 ESP Fit Center 7327 is at 6.194848 -3.200990 -2.043456 ESP Fit Center 7328 is at 6.281664 -2.792552 -2.043456 ESP Fit Center 7329 is at 4.225446 -5.169499 -2.449096 ESP Fit Center 7330 is at 4.605392 -5.015991 -2.449096 ESP Fit Center 7331 is at 4.960276 -4.811099 -2.449096 ESP Fit Center 7332 is at 5.283191 -4.558810 -2.449096 ESP Fit Center 7333 is at 5.567851 -4.264035 -2.449096 ESP Fit Center 7334 is at 5.808717 -3.932513 -2.449096 ESP Fit Center 7335 is at 6.001099 -3.570694 -2.449096 ESP Fit Center 7336 is at 6.141254 -3.185622 -2.449096 ESP Fit Center 7337 is at 6.226453 -2.784793 -2.449096 ESP Fit Center 7338 is at 4.423354 -4.977625 -2.843367 ESP Fit Center 7339 is at 4.790371 -4.788928 -2.843367 ESP Fit Center 7340 is at 5.126002 -4.548805 -2.843367 ESP Fit Center 7341 is at 5.423095 -4.262371 -2.843367 ESP Fit Center 7342 is at 5.675316 -3.935734 -2.843367 ESP Fit Center 7343 is at 5.877291 -3.575853 -2.843367 ESP Fit Center 7344 is at 6.024714 -3.190400 -2.843367 ESP Fit Center 7345 is at 6.114444 -2.787589 -2.843367 ESP Fit Center 7346 is at 4.527060 -4.749341 -3.218924 ESP Fit Center 7347 is at 4.883443 -4.530949 -3.218924 ESP Fit Center 7348 is at 5.201275 -4.259495 -3.218924 ESP Fit Center 7349 is at 5.472728 -3.941664 -3.218924 ESP Fit Center 7350 is at 5.691120 -3.585280 -3.218924 ESP Fit Center 7351 is at 5.851073 -3.199121 -3.218924 ESP Fit Center 7352 is at 5.948647 -2.792694 -3.218924 ESP Fit Center 7353 is at 0.875705 -2.168154 -3.568769 ESP Fit Center 7354 is at 4.602815 -4.463027 -3.568769 ESP Fit Center 7355 is at 4.937040 -4.215836 -3.568769 ESP Fit Center 7356 is at 5.224681 -3.915716 -3.568769 ESP Fit Center 7357 is at 5.457464 -3.571302 -3.568769 ESP Fit Center 7358 is at 5.628693 -3.192502 -3.568769 ESP Fit Center 7359 is at 2.600686 -0.304084 -3.886388 ESP Fit Center 7360 is at 2.221532 -0.477238 -3.886388 ESP Fit Center 7361 is at 1.881998 -0.719019 -3.886388 ESP Fit Center 7362 is at 1.594358 -1.020688 -3.886388 ESP Fit Center 7363 is at 1.369007 -1.371341 -3.886388 ESP Fit Center 7364 is at 1.214090 -1.758305 -3.886388 ESP Fit Center 7365 is at 1.135206 -2.167595 -3.886388 ESP Fit Center 7366 is at 4.589565 -4.161970 -3.886388 ESP Fit Center 7367 is at 4.904578 -3.889010 -3.886388 ESP Fit Center 7368 is at 5.162241 -3.561365 -3.886388 ESP Fit Center 7369 is at 5.353240 -3.190879 -3.886388 ESP Fit Center 7370 is at 2.617016 -0.617208 -4.165862 ESP Fit Center 7371 is at 2.255310 -0.808972 -4.165862 ESP Fit Center 7372 is at 1.943285 -1.074010 -4.165862 ESP Fit Center 7373 is at 1.695529 -1.399927 -4.165862 ESP Fit Center 7374 is at 1.523628 -1.771484 -4.165862 ESP Fit Center 7375 is at 1.435620 -2.171308 -4.165862 ESP Fit Center 7376 is at 4.543459 -3.818980 -4.165862 ESP Fit Center 7377 is at 4.825000 -3.521760 -4.165862 ESP Fit Center 7378 is at 5.036065 -3.170967 -4.165862 ESP Fit Center 7379 is at 2.795791 -0.907255 -4.401987 ESP Fit Center 7380 is at 2.418884 -1.102553 -4.401987 ESP Fit Center 7381 is at 2.108644 -1.392297 -4.401987 ESP Fit Center 7382 is at 1.888081 -1.754998 -4.401987 ESP Fit Center 7383 is at 1.773552 -2.163756 -4.401987 ESP Fit Center 7384 is at 4.381717 -3.515198 -4.401987 ESP Fit Center 7385 is at 4.649613 -3.185908 -4.401987 ESP Fit Center 7386 is at 4.818735 -2.796552 -4.401987 ESP Fit Center 7387 is at 2.720184 -1.340930 -4.590362 ESP Fit Center 7388 is at 2.402207 -1.607744 -4.590362 ESP Fit Center 7389 is at 2.194662 -1.967222 -4.590362 ESP Fit Center 7390 is at 4.233364 -3.144268 -4.590362 ESP Fit Center 7391 is at 4.440909 -2.784790 -4.590362 ESP Fit Center 7392 is at 4.127176 -2.376006 -4.727480 ESP Fit Center 7393 is at 3.317786 -1.566616 -4.727480 ESP Fit Center 7394 is at 2.913090 -1.675053 -4.727480 ESP Fit Center 7395 is at 2.616833 -1.971311 -4.727480 ESP Fit Center 7396 is at 4.018738 -2.780701 -4.727480 ESP Fit Center 7397 is at 3.726286 -2.376006 -4.810786 ESP Fit Center 7398 is at 3.522036 -2.022235 -4.810786 ESP Fit Center 7399 is at 3.113536 -2.022235 -4.810786 ESP Fit Center 7400 is at 2.909286 -2.376006 -4.810786 ESP Fit Center 7401 is at 3.522036 -2.729777 -4.810786 ESP Fit Center 7402 is at 3.317786 -2.376006 -4.838728 ESP Fit Center 7403 is at 0.882804 -4.160616 -1.679952 ESP Fit Center 7404 is at 1.114606 -4.521306 -1.679952 ESP Fit Center 7405 is at 1.410479 -4.831609 -1.679952 ESP Fit Center 7406 is at 1.759730 -5.080310 -1.679952 ESP Fit Center 7407 is at 2.149737 -5.258420 -1.679952 ESP Fit Center 7408 is at 2.566404 -5.359502 -1.679952 ESP Fit Center 7409 is at 2.994671 -5.379903 -1.679952 ESP Fit Center 7410 is at 0.608998 -3.755984 -2.084044 ESP Fit Center 7411 is at 0.757887 -4.152696 -2.084044 ESP Fit Center 7412 is at 0.975219 -4.516448 -2.084044 ESP Fit Center 7413 is at 1.254008 -4.835549 -2.084044 ESP Fit Center 7414 is at 1.585295 -5.099741 -2.084044 ESP Fit Center 7415 is at 1.958432 -5.300535 -2.084044 ESP Fit Center 7416 is at 2.361425 -5.431475 -2.084044 ESP Fit Center 7417 is at 2.781322 -5.488354 -2.084044 ESP Fit Center 7418 is at 3.204627 -5.469343 -2.084044 ESP Fit Center 7419 is at 3.617735 -5.375054 -2.084044 ESP Fit Center 7420 is at 0.523823 -3.543951 -2.500800 ESP Fit Center 7421 is at 0.632099 -3.948044 -2.500800 ESP Fit Center 7422 is at 0.808900 -4.327195 -2.500800 ESP Fit Center 7423 is at 1.048855 -4.669886 -2.500800 ESP Fit Center 7424 is at 1.344671 -4.965702 -2.500800 ESP Fit Center 7425 is at 1.687361 -5.205656 -2.500800 ESP Fit Center 7426 is at 2.066513 -5.382458 -2.500800 ESP Fit Center 7427 is at 2.470606 -5.490734 -2.500800 ESP Fit Center 7428 is at 2.887361 -5.527195 -2.500800 ESP Fit Center 7429 is at 3.304117 -5.490734 -2.500800 ESP Fit Center 7430 is at 3.708210 -5.382458 -2.500800 ESP Fit Center 7431 is at 4.087361 -5.205656 -2.500800 ESP Fit Center 7432 is at 0.533338 -3.339061 -2.917556 ESP Fit Center 7433 is at 0.608998 -3.755984 -2.917556 ESP Fit Center 7434 is at 0.757887 -4.152696 -2.917556 ESP Fit Center 7435 is at 0.975219 -4.516448 -2.917556 ESP Fit Center 7436 is at 1.254008 -4.835549 -2.917556 ESP Fit Center 7437 is at 1.585295 -5.099741 -2.917556 ESP Fit Center 7438 is at 1.958432 -5.300535 -2.917556 ESP Fit Center 7439 is at 2.361425 -5.431475 -2.917556 ESP Fit Center 7440 is at 2.781322 -5.488354 -2.917556 ESP Fit Center 7441 is at 3.204627 -5.469343 -2.917556 ESP Fit Center 7442 is at 3.617735 -5.375054 -2.917556 ESP Fit Center 7443 is at 4.007368 -5.208517 -2.917556 ESP Fit Center 7444 is at 4.361004 -4.975084 -2.917556 ESP Fit Center 7445 is at 0.642311 -2.912819 -3.321648 ESP Fit Center 7446 is at 0.642311 -3.341572 -3.321648 ESP Fit Center 7447 is at 0.723453 -3.762576 -3.321648 ESP Fit Center 7448 is at 0.882804 -4.160616 -3.321648 ESP Fit Center 7449 is at 1.114606 -4.521306 -3.321648 ESP Fit Center 7450 is at 1.410479 -4.831609 -3.321648 ESP Fit Center 7451 is at 1.759730 -5.080310 -3.321648 ESP Fit Center 7452 is at 2.149737 -5.258420 -3.321648 ESP Fit Center 7453 is at 2.566404 -5.359502 -3.321648 ESP Fit Center 7454 is at 2.994671 -5.379903 -3.321648 ESP Fit Center 7455 is at 3.419060 -5.318885 -3.321648 ESP Fit Center 7456 is at 3.824231 -5.178654 -3.321648 ESP Fit Center 7457 is at 4.195542 -4.964278 -3.321648 ESP Fit Center 7458 is at 0.904220 -2.504981 -3.700800 ESP Fit Center 7459 is at 0.819564 -2.916921 -3.700800 ESP Fit Center 7460 is at 0.819564 -3.337470 -3.700800 ESP Fit Center 7461 is at 0.904220 -3.749410 -3.700800 ESP Fit Center 7462 is at 1.070066 -4.135876 -3.700800 ESP Fit Center 7463 is at 1.310312 -4.481048 -3.700800 ESP Fit Center 7464 is at 1.615123 -4.770792 -3.700800 ESP Fit Center 7465 is at 1.972019 -4.993247 -3.700800 ESP Fit Center 7466 is at 2.366390 -5.139306 -3.700800 ESP Fit Center 7467 is at 2.782089 -5.202989 -3.700800 ESP Fit Center 7468 is at 3.202098 -5.181688 -3.700800 ESP Fit Center 7469 is at 3.609222 -5.076277 -3.700800 ESP Fit Center 7470 is at 3.986792 -4.891069 -3.700800 ESP Fit Center 7471 is at 4.319352 -4.633649 -3.700800 ESP Fit Center 7472 is at 1.159730 -2.498389 -4.043490 ESP Fit Center 7473 is at 1.061286 -2.913758 -4.043490 ESP Fit Center 7474 is at 1.061286 -3.340633 -4.043490 ESP Fit Center 7475 is at 1.159730 -3.756002 -4.043490 ESP Fit Center 7476 is at 1.351312 -4.137471 -4.043490 ESP Fit Center 7477 is at 1.625702 -4.464477 -4.043490 ESP Fit Center 7478 is at 1.968108 -4.719389 -4.043490 ESP Fit Center 7479 is at 2.360072 -4.888465 -4.043490 ESP Fit Center 7480 is at 2.780462 -4.962591 -4.043490 ESP Fit Center 7481 is at 3.206615 -4.937771 -4.043490 ESP Fit Center 7482 is at 3.615557 -4.815342 -4.043490 ESP Fit Center 7483 is at 3.985241 -4.601904 -4.043490 ESP Fit Center 7484 is at 4.295739 -4.308965 -4.043490 ESP Fit Center 7485 is at 1.472388 -2.512586 -4.339307 ESP Fit Center 7486 is at 1.359040 -2.917132 -4.339307 ESP Fit Center 7487 is at 1.359040 -3.337258 -4.339307 ESP Fit Center 7488 is at 1.472388 -3.741805 -4.339307 ESP Fit Center 7489 is at 1.690679 -4.100769 -4.339307 ESP Fit Center 7490 is at 1.997722 -4.387527 -4.339307 ESP Fit Center 7491 is at 2.370746 -4.580812 -4.339307 ESP Fit Center 7492 is at 2.782085 -4.666289 -4.339307 ESP Fit Center 7493 is at 3.201231 -4.637619 -4.339307 ESP Fit Center 7494 is at 3.597099 -4.496927 -4.339307 ESP Fit Center 7495 is at 3.940330 -4.254649 -4.339307 ESP Fit Center 7496 is at 4.205466 -3.928752 -4.339307 ESP Fit Center 7497 is at 1.968108 -2.355850 -4.579261 ESP Fit Center 7498 is at 1.759730 -2.716771 -4.579261 ESP Fit Center 7499 is at 1.687361 -3.127195 -4.579261 ESP Fit Center 7500 is at 1.759730 -3.537619 -4.579261 ESP Fit Center 7501 is at 1.968108 -3.898540 -4.579261 ESP Fit Center 7502 is at 2.287361 -4.166426 -4.579261 ESP Fit Center 7503 is at 2.678984 -4.308965 -4.579261 ESP Fit Center 7504 is at 3.095739 -4.308965 -4.579261 ESP Fit Center 7505 is at 3.487361 -4.166426 -4.579261 ESP Fit Center 7506 is at 3.806615 -3.898540 -4.579261 ESP Fit Center 7507 is at 4.014993 -3.537619 -4.579261 ESP Fit Center 7508 is at 3.708210 -3.127195 -4.756062 ESP Fit Center 7509 is at 2.476937 -2.416320 -4.756062 ESP Fit Center 7510 is at 2.176486 -2.716771 -4.756062 ESP Fit Center 7511 is at 2.066513 -3.127195 -4.756062 ESP Fit Center 7512 is at 2.176486 -3.537619 -4.756062 ESP Fit Center 7513 is at 2.476937 -3.838071 -4.756062 ESP Fit Center 7514 is at 2.887361 -3.948044 -4.756062 ESP Fit Center 7515 is at 3.297786 -3.838071 -4.756062 ESP Fit Center 7516 is at 3.598237 -3.537619 -4.756062 ESP Fit Center 7517 is at 3.304117 -3.127195 -4.864339 ESP Fit Center 7518 is at 3.095739 -2.766274 -4.864339 ESP Fit Center 7519 is at 2.678984 -2.766274 -4.864339 ESP Fit Center 7520 is at 2.470606 -3.127195 -4.864339 ESP Fit Center 7521 is at 2.678984 -3.488116 -4.864339 ESP Fit Center 7522 is at 3.095739 -3.488116 -4.864339 ESP Fit Center 7523 is at 2.887361 -3.127195 -4.900800 ESP Fit Center 7524 is at 4.030438 -5.110685 -0.250583 ESP Fit Center 7525 is at 4.454826 -5.049667 -0.250583 ESP Fit Center 7526 is at 4.859998 -4.909436 -0.250583 ESP Fit Center 7527 is at 5.231309 -4.695060 -0.250583 ESP Fit Center 7528 is at 5.555338 -4.414287 -0.250583 ESP Fit Center 7529 is at 5.820375 -4.077264 -0.250583 ESP Fit Center 7530 is at 6.016841 -3.696174 -0.250583 ESP Fit Center 7531 is at 6.137635 -3.284789 -0.250583 ESP Fit Center 7532 is at 6.286667 -2.857977 -0.654676 ESP Fit Center 7533 is at 3.397191 -5.162257 -0.654676 ESP Fit Center 7534 is at 3.817088 -5.219136 -0.654676 ESP Fit Center 7535 is at 4.240394 -5.200125 -0.654676 ESP Fit Center 7536 is at 4.653502 -5.105836 -0.654676 ESP Fit Center 7537 is at 5.043135 -4.939299 -0.654676 ESP Fit Center 7538 is at 5.396770 -4.705866 -0.654676 ESP Fit Center 7539 is at 5.703042 -4.413041 -0.654676 ESP Fit Center 7540 is at 5.952105 -4.070235 -0.654676 ESP Fit Center 7541 is at 6.135955 -3.688465 -0.654676 ESP Fit Center 7542 is at 6.248684 -3.280003 -0.654676 ESP Fit Center 7543 is at 6.323128 -2.857977 -1.071431 ESP Fit Center 7544 is at 3.923128 -5.257977 -1.071431 ESP Fit Center 7545 is at 4.339884 -5.221516 -1.071431 ESP Fit Center 7546 is at 4.743976 -5.113240 -1.071431 ESP Fit Center 7547 is at 5.123128 -4.936438 -1.071431 ESP Fit Center 7548 is at 5.465818 -4.696484 -1.071431 ESP Fit Center 7549 is at 5.761635 -4.400668 -1.071431 ESP Fit Center 7550 is at 6.001589 -4.057977 -1.071431 ESP Fit Center 7551 is at 6.178390 -3.678826 -1.071431 ESP Fit Center 7552 is at 6.286667 -3.274733 -1.071431 ESP Fit Center 7553 is at 6.286667 -2.857977 -1.488187 ESP Fit Center 7554 is at 4.653502 -5.105836 -1.488187 ESP Fit Center 7555 is at 5.043135 -4.939299 -1.488187 ESP Fit Center 7556 is at 5.396770 -4.705866 -1.488187 ESP Fit Center 7557 is at 5.703042 -4.413041 -1.488187 ESP Fit Center 7558 is at 5.952105 -4.070235 -1.488187 ESP Fit Center 7559 is at 6.135955 -3.688465 -1.488187 ESP Fit Center 7560 is at 6.248684 -3.280003 -1.488187 ESP Fit Center 7561 is at 5.231309 -4.695060 -1.892279 ESP Fit Center 7562 is at 5.555338 -4.414287 -1.892279 ESP Fit Center 7563 is at 5.820375 -4.077264 -1.892279 ESP Fit Center 7564 is at 6.016841 -3.696174 -1.892279 ESP Fit Center 7565 is at 6.365295 -1.695930 -2.413406 ESP Fit Center 7566 is at 6.328833 -2.112685 -2.413406 ESP Fit Center 7567 is at 6.328833 -1.695930 -2.830161 ESP Fit Center 7568 is at 6.290850 -1.273904 -2.830161 ESP Fit Center 7569 is at 6.178122 -0.865442 -2.830161 ESP Fit Center 7570 is at 5.994272 -0.483672 -2.830161 ESP Fit Center 7571 is at 6.178122 -2.526418 -2.830161 ESP Fit Center 7572 is at 6.290850 -2.117956 -2.830161 ESP Fit Center 7573 is at 6.220557 -1.695930 -3.234254 ESP Fit Center 7574 is at 6.179801 -1.269118 -3.234254 ESP Fit Center 7575 is at 6.059008 -0.857733 -3.234254 ESP Fit Center 7576 is at 5.862542 -0.476643 -3.234254 ESP Fit Center 7577 is at 5.597505 -0.139621 -3.234254 ESP Fit Center 7578 is at 5.273475 0.141153 -3.234254 ESP Fit Center 7579 is at 4.902164 0.355529 -3.234254 ESP Fit Center 7580 is at 4.496993 0.495760 -3.234254 ESP Fit Center 7581 is at 6.059008 -2.534126 -3.234254 ESP Fit Center 7582 is at 6.179801 -2.122741 -3.234254 ESP Fit Center 7583 is at 6.043756 -1.695930 -3.613406 ESP Fit Center 7584 is at 6.001209 -1.277539 -3.613406 ESP Fit Center 7585 is at 5.875313 -0.876276 -3.613406 ESP Fit Center 7586 is at 5.671219 -0.508571 -3.613406 ESP Fit Center 7587 is at 5.397285 -0.189476 -3.613406 ESP Fit Center 7588 is at 5.064726 0.067944 -3.613406 ESP Fit Center 7589 is at 4.687155 0.253152 -3.613406 ESP Fit Center 7590 is at 4.280031 0.358563 -3.613406 ESP Fit Center 7591 is at 3.860022 0.379864 -3.613406 ESP Fit Center 7592 is at 3.444323 0.316181 -3.613406 ESP Fit Center 7593 is at 5.875313 -2.515583 -3.613406 ESP Fit Center 7594 is at 6.001209 -2.114321 -3.613406 ESP Fit Center 7595 is at 5.803801 -1.695930 -3.956096 ESP Fit Center 7596 is at 5.754244 -1.271941 -3.956096 ESP Fit Center 7597 is at 5.608244 -0.870809 -3.956096 ESP Fit Center 7598 is at 5.373672 -0.514160 -3.956096 ESP Fit Center 7599 is at 5.063175 -0.221221 -3.956096 ESP Fit Center 7600 is at 4.693490 -0.007783 -3.956096 ESP Fit Center 7601 is at 4.284548 0.114646 -3.956096 ESP Fit Center 7602 is at 3.858395 0.139467 -3.956096 ESP Fit Center 7603 is at 3.438005 0.065340 -3.956096 ESP Fit Center 7604 is at 3.046041 -0.103736 -3.956096 ESP Fit Center 7605 is at 5.608244 -2.521050 -3.956096 ESP Fit Center 7606 is at 5.754244 -2.119919 -3.956096 ESP Fit Center 7607 is at 5.507985 -1.695930 -4.251913 ESP Fit Center 7608 is at 5.450778 -1.279717 -4.251913 ESP Fit Center 7609 is at 5.283399 -0.894373 -4.251913 ESP Fit Center 7610 is at 5.018263 -0.568476 -4.251913 ESP Fit Center 7611 is at 4.675033 -0.326198 -4.251913 ESP Fit Center 7612 is at 4.279164 -0.185506 -4.251913 ESP Fit Center 7613 is at 3.860018 -0.156836 -4.251913 ESP Fit Center 7614 is at 3.448679 -0.242313 -4.251913 ESP Fit Center 7615 is at 3.075656 -0.435598 -4.251913 ESP Fit Center 7616 is at 5.283399 -2.497487 -4.251913 ESP Fit Center 7617 is at 5.450778 -2.112143 -4.251913 ESP Fit Center 7618 is at 5.165295 -1.695930 -4.491867 ESP Fit Center 7619 is at 5.092926 -1.285506 -4.491867 ESP Fit Center 7620 is at 4.884548 -0.924585 -4.491867 ESP Fit Center 7621 is at 4.565295 -0.656699 -4.491867 ESP Fit Center 7622 is at 4.173672 -0.514160 -4.491867 ESP Fit Center 7623 is at 3.756917 -0.514160 -4.491867 ESP Fit Center 7624 is at 3.365295 -0.656699 -4.491867 ESP Fit Center 7625 is at 3.046041 -0.924585 -4.491867 ESP Fit Center 7626 is at 4.884548 -2.467275 -4.491867 ESP Fit Center 7627 is at 5.092926 -2.106354 -4.491867 ESP Fit Center 7628 is at 4.786143 -1.695930 -4.668668 ESP Fit Center 7629 is at 4.676170 -1.285506 -4.668668 ESP Fit Center 7630 is at 4.375719 -0.985054 -4.668668 ESP Fit Center 7631 is at 3.965295 -0.875081 -4.668668 ESP Fit Center 7632 is at 3.554870 -0.985054 -4.668668 ESP Fit Center 7633 is at 3.254419 -1.285506 -4.668668 ESP Fit Center 7634 is at 4.375719 -2.406805 -4.668668 ESP Fit Center 7635 is at 4.676170 -2.106354 -4.668668 ESP Fit Center 7636 is at 4.382050 -1.695930 -4.776944 ESP Fit Center 7637 is at 4.173672 -1.335009 -4.776944 ESP Fit Center 7638 is at 3.756917 -1.335009 -4.776944 ESP Fit Center 7639 is at 3.548539 -1.695930 -4.776944 ESP Fit Center 7640 is at 4.173672 -2.056851 -4.776944 ESP Fit Center 7641 is at 3.965295 -1.695930 -4.813406 ESP Fit Center 7642 is at 1.124350 -3.487201 0.572294 ESP Fit Center 7643 is at 0.468264 -3.269223 0.226522 ESP Fit Center 7644 is at 0.777005 -3.540950 0.226522 ESP Fit Center 7645 is at 1.127228 -3.756591 0.226522 ESP Fit Center 7646 is at 0.375878 -3.434397 -0.150523 ESP Fit Center 7647 is at 0.686883 -3.700020 -0.150523 ESP Fit Center 7648 is at 1.035612 -3.913722 -0.150523 ESP Fit Center 7649 is at 1.413478 -4.070239 -0.150523 ESP Fit Center 7650 is at 0.112905 -3.328174 -0.550419 ESP Fit Center 7651 is at 0.402709 -3.629300 -0.550419 ESP Fit Center 7652 is at 0.735085 -3.882659 -0.550419 ESP Fit Center 7653 is at 1.102239 -4.082311 -0.550419 ESP Fit Center 7654 is at -0.088085 -3.164246 -0.964233 ESP Fit Center 7655 is at 0.172108 -3.490519 -0.964233 ESP Fit Center 7656 is at 0.478024 -3.774368 -0.964233 ESP Fit Center 7657 is at 0.822829 -4.009451 -0.964233 ESP Fit Center 7658 is at -0.296745 -2.802838 -1.382722 ESP Fit Center 7659 is at -0.088085 -3.164246 -1.382722 ESP Fit Center 7660 is at 0.172108 -3.490519 -1.382722 ESP Fit Center 7661 is at 0.478024 -3.774368 -1.382722 ESP Fit Center 7662 is at 0.822829 -4.009451 -1.382722 ESP Fit Center 7663 is at -0.439078 -2.213355 -1.796536 ESP Fit Center 7664 is at -0.312980 -2.611806 -1.796536 ESP Fit Center 7665 is at -0.127537 -2.986339 -1.796536 ESP Fit Center 7666 is at 0.112905 -3.328174 -1.796536 ESP Fit Center 7667 is at 0.402709 -3.629300 -1.796536 ESP Fit Center 7668 is at -0.387532 -1.591361 -2.196433 ESP Fit Center 7669 is at -0.355443 -1.999099 -2.196433 ESP Fit Center 7670 is at -0.259964 -2.396797 -2.196433 ESP Fit Center 7671 is at -0.103447 -2.774663 -2.196433 ESP Fit Center 7672 is at 0.110255 -3.123391 -2.196433 ESP Fit Center 7673 is at 0.375878 -3.434397 -2.196433 ESP Fit Center 7674 is at 0.209885 -0.233494 -2.573478 ESP Fit Center 7675 is at 0.009303 -0.592553 -2.573478 ESP Fit Center 7676 is at -0.127713 -0.980346 -2.573478 ESP Fit Center 7677 is at -0.197221 -1.385717 -2.573478 ESP Fit Center 7678 is at -0.197221 -1.797004 -2.573478 ESP Fit Center 7679 is at -0.127713 -2.202375 -2.573478 ESP Fit Center 7680 is at 0.009303 -2.590168 -2.573478 ESP Fit Center 7681 is at 0.209885 -2.949227 -2.573478 ESP Fit Center 7682 is at 0.468264 -3.269223 -2.573478 ESP Fit Center 7683 is at 0.498143 -0.238131 -2.919249 ESP Fit Center 7684 is at 0.273140 -0.588244 -2.919249 ESP Fit Center 7685 is at 0.118461 -0.974612 -2.919249 ESP Fit Center 7686 is at 0.039699 -1.383271 -2.919249 ESP Fit Center 7687 is at 0.039699 -1.799451 -2.919249 ESP Fit Center 7688 is at 0.118461 -2.208109 -2.919249 ESP Fit Center 7689 is at 0.273140 -2.594477 -2.919249 ESP Fit Center 7690 is at 0.498143 -2.944590 -2.919249 ESP Fit Center 7691 is at 0.836268 -0.281648 -3.226023 ESP Fit Center 7692 is at 0.587044 -0.609497 -3.226023 ESP Fit Center 7693 is at 0.414124 -0.983256 -3.226023 ESP Fit Center 7694 is at 0.325595 -1.385450 -3.226023 ESP Fit Center 7695 is at 0.325595 -1.797272 -3.226023 ESP Fit Center 7696 is at 0.414124 -2.199465 -3.226023 ESP Fit Center 7697 is at 0.587044 -2.573225 -3.226023 ESP Fit Center 7698 is at 1.430266 -0.225382 -3.486946 ESP Fit Center 7699 is at 1.103597 -0.476044 -3.486946 ESP Fit Center 7700 is at 0.852936 -0.802713 -3.486946 ESP Fit Center 7701 is at 0.695363 -1.183126 -3.486946 ESP Fit Center 7702 is at 0.641618 -1.591361 -3.486946 ESP Fit Center 7703 is at 0.695363 -1.999595 -3.486946 ESP Fit Center 7704 is at 2.007954 -0.394943 -3.696191 ESP Fit Center 7705 is at 1.611477 -0.539249 -3.696191 ESP Fit Center 7706 is at 1.288266 -0.810454 -3.696191 ESP Fit Center 7707 is at 1.077306 -1.175849 -3.696191 ESP Fit Center 7708 is at 1.004040 -1.591361 -3.696191 ESP Fit Center 7709 is at 3.986433 0.747902 3.108120 ESP Fit Center 7710 is at 3.651816 1.004663 3.108120 ESP Fit Center 7711 is at 3.262145 1.166070 3.108120 ESP Fit Center 7712 is at 2.843977 1.221123 3.108120 ESP Fit Center 7713 is at 2.425809 1.166070 3.108120 ESP Fit Center 7714 is at 2.036139 1.004663 3.108120 ESP Fit Center 7715 is at 4.651182 0.410066 2.898799 ESP Fit Center 7716 is at 4.444401 0.768222 2.898799 ESP Fit Center 7717 is at 4.167673 1.075559 2.898799 ESP Fit Center 7718 is at 3.833093 1.318645 2.898799 ESP Fit Center 7719 is at 3.455284 1.486857 2.898799 ESP Fit Center 7720 is at 3.050759 1.572841 2.898799 ESP Fit Center 7721 is at 2.637195 1.572841 2.898799 ESP Fit Center 7722 is at 5.010458 0.418540 2.648802 ESP Fit Center 7723 is at 4.830458 0.792313 2.648802 ESP Fit Center 7724 is at 4.586611 1.127939 2.648802 ESP Fit Center 7725 is at 4.286755 1.414632 2.648802 ESP Fit Center 7726 is at 3.940526 1.643175 2.648802 ESP Fit Center 7727 is at 3.559053 1.806224 2.648802 ESP Fit Center 7728 is at 3.154598 1.898539 2.648802 ESP Fit Center 7729 is at 5.334361 0.414621 2.361512 ESP Fit Center 7730 is at 5.177118 0.794241 2.361512 ESP Fit Center 7731 is at 4.962425 1.144588 2.361512 ESP Fit Center 7732 is at 4.695568 1.457037 2.361512 ESP Fit Center 7733 is at 4.383119 1.723893 2.361512 ESP Fit Center 7734 is at 4.032772 1.938587 2.361512 ESP Fit Center 7735 is at 3.653152 2.095830 2.361512 ESP Fit Center 7736 is at 5.614651 0.418989 2.040813 ESP Fit Center 7737 is at 5.470670 0.805016 2.040813 ESP Fit Center 7738 is at 5.273217 1.166624 2.040813 ESP Fit Center 7739 is at 5.026312 1.496450 2.040813 ESP Fit Center 7740 is at 4.734981 1.787781 2.040813 ESP Fit Center 7741 is at 4.405155 2.034686 2.040813 ESP Fit Center 7742 is at 4.043548 2.232139 2.040813 ESP Fit Center 7743 is at 5.850894 0.429126 1.691043 ESP Fit Center 7744 is at 5.714279 0.822559 1.691043 ESP Fit Center 7745 is at 5.526444 1.194273 1.691043 ESP Fit Center 7746 is at 5.290739 1.537635 1.691043 ESP Fit Center 7747 is at 5.011373 1.846516 1.691043 ESP Fit Center 7748 is at 4.693328 2.115406 1.691043 ESP Fit Center 7749 is at 5.740677 1.197920 1.316930 ESP Fit Center 7750 is at 5.518246 1.548416 1.316930 ESP Fit Center 7751 is at 5.253640 1.868270 1.316930 ESP Fit Center 7752 is at 4.951032 2.152438 1.316930 ESP Fit Center 7753 is at 5.682253 1.564566 0.923534 ESP Fit Center 7754 is at 5.425413 1.892398 0.923534 ESP Fit Center 7755 is at 5.130929 2.186882 0.923534 ESP Fit Center 7756 is at 0.557025 -2.975990 0.923534 ESP Fit Center 7757 is at 0.884857 -3.232830 0.923534 ESP Fit Center 7758 is at 5.559840 1.884326 0.516176 ESP Fit Center 7759 is at 5.276915 2.184210 0.516176 ESP Fit Center 7760 is at 0.411039 -2.973318 0.516176 ESP Fit Center 7761 is at 5.597071 1.915566 0.100364 ESP Fit Center 7762 is at 5.310267 2.219561 0.100364 ESP Fit Center 7763 is at 5.597071 1.915566 -0.318279 ESP Fit Center 7764 is at 5.310267 2.219561 -0.318279 ESP Fit Center 7765 is at 5.276915 2.184210 -0.734091 ESP Fit Center 7766 is at 5.425413 1.892398 -1.141449 ESP Fit Center 7767 is at 5.130929 2.186882 -1.141449 ESP Fit Center 7768 is at 5.253640 1.868270 -1.534845 ESP Fit Center 7769 is at 4.951032 2.152438 -1.534845 ESP Fit Center 7770 is at 5.011373 1.846516 -1.908957 ESP Fit Center 7771 is at 4.693328 2.115406 -1.908957 ESP Fit Center 7772 is at 5.026312 1.496450 -2.258728 ESP Fit Center 7773 is at 4.734981 1.787781 -2.258728 ESP Fit Center 7774 is at 4.405155 2.034686 -2.258728 ESP Fit Center 7775 is at 4.962425 1.144588 -2.579427 ESP Fit Center 7776 is at 4.695568 1.457037 -2.579427 ESP Fit Center 7777 is at 4.383119 1.723893 -2.579427 ESP Fit Center 7778 is at 4.032772 1.938587 -2.579427 ESP Fit Center 7779 is at 0.257671 0.015077 -2.579427 ESP Fit Center 7780 is at 4.830458 0.792313 -2.866717 ESP Fit Center 7781 is at 4.586611 1.127939 -2.866717 ESP Fit Center 7782 is at 4.286755 1.414632 -2.866717 ESP Fit Center 7783 is at 3.940526 1.643175 -2.866717 ESP Fit Center 7784 is at 0.759103 0.609468 -2.866717 ESP Fit Center 7785 is at 0.613333 0.221065 -2.866717 ESP Fit Center 7786 is at 4.444401 0.768222 -3.116714 ESP Fit Center 7787 is at 4.167673 1.075559 -3.116714 ESP Fit Center 7788 is at 3.833093 1.318645 -3.116714 ESP Fit Center 7789 is at 3.455284 1.486857 -3.116714 ESP Fit Center 7790 is at 3.050759 1.572841 -3.116714 ESP Fit Center 7791 is at 1.520281 1.075559 -3.116714 ESP Fit Center 7792 is at 1.243553 0.768222 -3.116714 ESP Fit Center 7793 is at 1.036772 0.410066 -3.116714 ESP Fit Center 7794 is at 0.908974 0.016744 -3.116714 ESP Fit Center 7795 is at 3.986433 0.747902 -3.326035 ESP Fit Center 7796 is at 3.651816 1.004663 -3.326035 ESP Fit Center 7797 is at 3.262145 1.166070 -3.326035 ESP Fit Center 7798 is at 2.843977 1.221123 -3.326035 ESP Fit Center 7799 is at 2.425809 1.166070 -3.326035 ESP Fit Center 7800 is at 2.036139 1.004663 -3.326035 ESP Fit Center 7801 is at 1.701521 0.747902 -3.326035 ESP Fit Center 7802 is at 1.444760 0.413285 -3.326035 ESP Fit Center 7803 is at 1.283353 0.023614 -3.326035 ESP Fit Center 7804 is at 3.459613 0.671759 -3.491851 ESP Fit Center 7805 is at 3.057785 0.818013 -3.491851 ESP Fit Center 7806 is at 2.630169 0.818013 -3.491851 ESP Fit Center 7807 is at 2.228341 0.671759 -3.491851 ESP Fit Center 7808 is at 1.900768 0.396893 -3.491851 ESP Fit Center 7809 is at 1.686959 0.026566 -3.491851 ESP Fit Center 7810 is at 3.259086 0.324435 -3.611919 ESP Fit Center 7811 is at 2.843977 0.435663 -3.611919 ESP Fit Center 7812 is at 2.428868 0.324435 -3.611919 ESP Fit Center 7813 is at 2.124988 0.020555 -3.611919 ESP Fit Center 7814 is at 2.635010 -0.032612 -3.684616 ESP Fit Center 7815 is at 3.442269 2.264552 2.359663 ESP Fit Center 7816 is at 3.885552 2.271114 2.123539 ESP Fit Center 7817 is at 3.604011 2.568334 2.123539 ESP Fit Center 7818 is at 4.222793 2.310719 1.844065 ESP Fit Center 7819 is at 3.965131 2.638364 1.844065 ESP Fit Center 7820 is at 4.285233 2.665070 1.526446 ESP Fit Center 7821 is at 3.997592 2.965190 1.526446 ESP Fit Center 7822 is at 4.533281 2.691017 1.176600 ESP Fit Center 7823 is at 4.261827 3.008849 1.176600 ESP Fit Center 7824 is at 3.943996 3.280303 1.176600 ESP Fit Center 7825 is at 4.735869 2.685087 0.801044 ESP Fit Center 7826 is at 4.483647 3.011725 0.801044 ESP Fit Center 7827 is at 4.186555 3.298158 0.801044 ESP Fit Center 7828 is at 4.869269 2.681866 0.406773 ESP Fit Center 7829 is at 4.628404 3.013389 0.406773 ESP Fit Center 7830 is at 4.343744 3.308164 0.406773 ESP Fit Center 7831 is at 4.020829 3.560452 0.406773 ESP Fit Center 7832 is at 4.916551 2.711412 0.001132 ESP Fit Center 7833 is at 4.671114 3.049227 0.001132 ESP Fit Center 7834 is at 4.381050 3.349597 0.001132 ESP Fit Center 7835 is at 4.052006 3.606675 0.001132 ESP Fit Center 7836 is at 4.916551 2.711412 -0.408322 ESP Fit Center 7837 is at 4.671114 3.049227 -0.408322 ESP Fit Center 7838 is at 4.381050 3.349597 -0.408322 ESP Fit Center 7839 is at 4.052006 3.606675 -0.408322 ESP Fit Center 7840 is at 4.869269 2.681866 -0.813963 ESP Fit Center 7841 is at 4.628404 3.013389 -0.813963 ESP Fit Center 7842 is at 4.343744 3.308164 -0.813963 ESP Fit Center 7843 is at 4.020829 3.560452 -0.813963 ESP Fit Center 7844 is at 4.937844 2.325207 -1.208234 ESP Fit Center 7845 is at 4.735869 2.685087 -1.208234 ESP Fit Center 7846 is at 4.483647 3.011725 -1.208234 ESP Fit Center 7847 is at 4.186555 3.298158 -1.208234 ESP Fit Center 7848 is at 3.850923 3.538282 -1.208234 ESP Fit Center 7849 is at 4.751673 2.334634 -1.583790 ESP Fit Center 7850 is at 4.533281 2.691017 -1.583790 ESP Fit Center 7851 is at 4.261827 3.008849 -1.583790 ESP Fit Center 7852 is at 3.943996 3.280303 -1.583790 ESP Fit Center 7853 is at 3.587612 3.498694 -1.583790 ESP Fit Center 7854 is at 4.518017 2.320656 -1.933636 ESP Fit Center 7855 is at 4.285233 2.665070 -1.933636 ESP Fit Center 7856 is at 3.997592 2.965190 -1.933636 ESP Fit Center 7857 is at 3.663368 3.212381 -1.933636 ESP Fit Center 7858 is at 4.222793 2.310719 -2.251254 ESP Fit Center 7859 is at 3.965131 2.638364 -2.251254 ESP Fit Center 7860 is at 3.650117 2.911324 -2.251254 ESP Fit Center 7861 is at 3.289139 3.119735 -2.251254 ESP Fit Center 7862 is at 3.885552 2.271114 -2.530729 ESP Fit Center 7863 is at 3.604011 2.568334 -2.530729 ESP Fit Center 7864 is at 3.265159 2.798081 -2.530729 ESP Fit Center 7865 is at 3.710166 1.935262 -2.766853 ESP Fit Center 7866 is at 3.442269 2.264552 -2.766853 ESP Fit Center 7867 is at 3.095465 2.509353 -2.766853 ESP Fit Center 7868 is at 2.695476 2.651509 -2.766853 ESP Fit Center 7869 is at 3.293917 1.893622 -2.955229 ESP Fit Center 7870 is at 2.975940 2.160436 -2.955229 ESP Fit Center 7871 is at 2.585883 2.302405 -2.955229 ESP Fit Center 7872 is at 2.783033 1.826312 -3.092347 ESP Fit Center 7873 is at 2.378338 1.934750 -3.092347 ESP Fit Center 7874 is at 1.973643 1.826312 -3.092347 ESP Fit Center 7875 is at 1.677386 1.530055 -3.092347 ESP Fit Center 7876 is at 2.582588 1.479131 -3.175653 ESP Fit Center 7877 is at 2.174088 1.479131 -3.175653 ESP Fit Center 7878 is at 6.176949 0.130382 1.579913 ESP Fit Center 7879 is at 5.964632 0.483254 1.579913 ESP Fit Center 7880 is at 6.598054 -0.254995 1.273140 ESP Fit Center 7881 is at 6.480802 0.144327 1.273140 ESP Fit Center 7882 is at 6.290098 0.514242 1.273140 ESP Fit Center 7883 is at 6.032833 0.841381 1.273140 ESP Fit Center 7884 is at 6.873357 -0.669290 0.927368 ESP Fit Center 7885 is at 6.838478 -0.259485 0.927368 ESP Fit Center 7886 is at 6.734842 0.138531 0.927368 ESP Fit Center 7887 is at 6.565433 0.513307 0.927368 ESP Fit Center 7888 is at 6.335122 0.854062 0.927368 ESP Fit Center 7889 is at 6.050537 1.150993 0.927368 ESP Fit Center 7890 is at 7.054932 -0.669290 0.550323 ESP Fit Center 7891 is at 7.022843 -0.261552 0.550323 ESP Fit Center 7892 is at 6.927364 0.136146 0.550323 ESP Fit Center 7893 is at 6.770847 0.514012 0.550323 ESP Fit Center 7894 is at 6.557146 0.862741 0.550323 ESP Fit Center 7895 is at 6.291522 1.173746 0.550323 ESP Fit Center 7896 is at 5.980517 1.439369 0.550323 ESP Fit Center 7897 is at 7.022843 -1.077028 0.550323 ESP Fit Center 7898 is at 7.178284 -0.669290 0.150427 ESP Fit Center 7899 is at 7.146292 -0.252588 0.150427 ESP Fit Center 7900 is at 7.051066 0.154346 0.150427 ESP Fit Center 7901 is at 6.894837 0.541975 0.150427 ESP Fit Center 7902 is at 6.681268 0.901214 0.150427 ESP Fit Center 7903 is at 6.415365 1.223641 0.150427 ESP Fit Center 7904 is at 6.103359 1.501699 0.150427 ESP Fit Center 7905 is at 5.752565 1.728871 0.150427 ESP Fit Center 7906 is at 6.894837 -1.880556 0.150427 ESP Fit Center 7907 is at 7.051066 -1.492927 0.150427 ESP Fit Center 7908 is at 7.146292 -1.085992 0.150427 ESP Fit Center 7909 is at 7.240657 -0.669290 -0.263388 ESP Fit Center 7910 is at 7.209470 -0.253139 -0.263388 ESP Fit Center 7911 is at 7.116608 0.153717 -0.263388 ESP Fit Center 7912 is at 6.964145 0.542187 -0.263388 ESP Fit Center 7913 is at 6.755486 0.903595 -0.263388 ESP Fit Center 7914 is at 6.495292 1.229868 -0.263388 ESP Fit Center 7915 is at 6.189376 1.513717 -0.263388 ESP Fit Center 7916 is at 5.844571 1.748800 -0.263388 ESP Fit Center 7917 is at 6.189376 -2.852297 -0.263388 ESP Fit Center 7918 is at 6.495292 -2.568449 -0.263388 ESP Fit Center 7919 is at 6.755486 -2.242176 -0.263388 ESP Fit Center 7920 is at 6.964145 -1.880768 -0.263388 ESP Fit Center 7921 is at 7.116608 -1.492297 -0.263388 ESP Fit Center 7922 is at 7.209470 -1.085442 -0.263388 ESP Fit Center 7923 is at 7.240657 -0.669290 -0.681876 ESP Fit Center 7924 is at 7.209470 -0.253139 -0.681876 ESP Fit Center 7925 is at 7.116608 0.153717 -0.681876 ESP Fit Center 7926 is at 6.964145 0.542187 -0.681876 ESP Fit Center 7927 is at 6.755486 0.903595 -0.681876 ESP Fit Center 7928 is at 6.495292 1.229868 -0.681876 ESP Fit Center 7929 is at 6.189376 1.513717 -0.681876 ESP Fit Center 7930 is at 5.844571 1.748800 -0.681876 ESP Fit Center 7931 is at 6.495292 -2.568449 -0.681876 ESP Fit Center 7932 is at 6.755486 -2.242176 -0.681876 ESP Fit Center 7933 is at 6.964145 -1.880768 -0.681876 ESP Fit Center 7934 is at 7.116608 -1.492297 -0.681876 ESP Fit Center 7935 is at 7.209470 -1.085442 -0.681876 ESP Fit Center 7936 is at 7.178284 -0.669290 -1.095691 ESP Fit Center 7937 is at 7.146292 -0.252588 -1.095691 ESP Fit Center 7938 is at 7.051066 0.154346 -1.095691 ESP Fit Center 7939 is at 6.894837 0.541975 -1.095691 ESP Fit Center 7940 is at 6.681268 0.901214 -1.095691 ESP Fit Center 7941 is at 6.415365 1.223641 -1.095691 ESP Fit Center 7942 is at 6.103359 1.501699 -1.095691 ESP Fit Center 7943 is at 5.752565 1.728871 -1.095691 ESP Fit Center 7944 is at 6.415365 -2.562221 -1.095691 ESP Fit Center 7945 is at 6.681268 -2.239794 -1.095691 ESP Fit Center 7946 is at 6.894837 -1.880556 -1.095691 ESP Fit Center 7947 is at 7.051066 -1.492927 -1.095691 ESP Fit Center 7948 is at 7.146292 -1.085992 -1.095691 ESP Fit Center 7949 is at 7.054932 -0.669290 -1.495587 ESP Fit Center 7950 is at 7.022843 -0.261552 -1.495587 ESP Fit Center 7951 is at 6.927364 0.136146 -1.495587 ESP Fit Center 7952 is at 6.770847 0.514012 -1.495587 ESP Fit Center 7953 is at 6.557146 0.862741 -1.495587 ESP Fit Center 7954 is at 6.291522 1.173746 -1.495587 ESP Fit Center 7955 is at 5.980517 1.439369 -1.495587 ESP Fit Center 7956 is at 5.631788 1.653071 -1.495587 ESP Fit Center 7957 is at 6.557146 -2.201321 -1.495587 ESP Fit Center 7958 is at 6.770847 -1.852592 -1.495587 ESP Fit Center 7959 is at 6.927364 -1.474726 -1.495587 ESP Fit Center 7960 is at 7.022843 -1.077028 -1.495587 ESP Fit Center 7961 is at 6.873357 -0.669290 -1.872632 ESP Fit Center 7962 is at 6.838478 -0.259485 -1.872632 ESP Fit Center 7963 is at 6.734842 0.138531 -1.872632 ESP Fit Center 7964 is at 6.565433 0.513307 -1.872632 ESP Fit Center 7965 is at 6.335122 0.854062 -1.872632 ESP Fit Center 7966 is at 6.050537 1.150993 -1.872632 ESP Fit Center 7967 is at 5.719864 1.395558 -1.872632 ESP Fit Center 7968 is at 5.352615 1.580721 -1.872632 ESP Fit Center 7969 is at 6.335122 -2.192643 -1.872632 ESP Fit Center 7970 is at 6.565433 -1.851888 -1.872632 ESP Fit Center 7971 is at 6.734842 -1.477111 -1.872632 ESP Fit Center 7972 is at 6.838478 -1.079095 -1.872632 ESP Fit Center 7973 is at 6.637614 -0.669290 -2.218403 ESP Fit Center 7974 is at 6.598054 -0.254995 -2.218403 ESP Fit Center 7975 is at 6.480802 0.144327 -2.218403 ESP Fit Center 7976 is at 6.290098 0.514242 -2.218403 ESP Fit Center 7977 is at 6.032833 0.841381 -2.218403 ESP Fit Center 7978 is at 5.718305 1.113921 -2.218403 ESP Fit Center 7979 is at 5.357883 1.322011 -2.218403 ESP Fit Center 7980 is at 6.480802 -1.482907 -2.218403 ESP Fit Center 7981 is at 6.598054 -1.083585 -2.218403 ESP Fit Center 7982 is at 6.352970 -0.669290 -2.525177 ESP Fit Center 7983 is at 6.308444 -0.259883 -2.525177 ESP Fit Center 7984 is at 6.176949 0.130382 -2.525177 ESP Fit Center 7985 is at 5.964632 0.483254 -2.525177 ESP Fit Center 7986 is at 5.681423 0.782235 -2.525177 ESP Fit Center 7987 is at 5.340562 1.013344 -2.525177 ESP Fit Center 7988 is at 6.308444 -1.078698 -2.525177 ESP Fit Center 7989 is at 5.972037 -0.261056 -2.786100 ESP Fit Center 7990 is at 5.814465 0.119358 -2.786100 ESP Fit Center 7991 is at 5.563803 0.446027 -2.786100 ESP Fit Center 7992 is at 5.237134 0.696688 -2.786100 ESP Fit Center 7993 is at 5.055923 0.382822 -2.995345 ESP Fit Center 7994 is at 2.752078 -1.100813 4.194028 ESP Fit Center 7995 is at 2.960737 -0.739405 4.162755 ESP Fit Center 7996 is at 2.543418 -0.739405 4.162755 ESP Fit Center 7997 is at 2.334759 -1.100813 4.162755 ESP Fit Center 7998 is at 3.164735 -0.386070 4.069632 ESP Fit Center 7999 is at 2.752078 -0.275499 4.069632 ESP Fit Center 8000 is at 2.339420 -0.386070 4.069632 ESP Fit Center 8001 is at 2.037334 -0.688156 4.069632 ESP Fit Center 8002 is at 1.926763 -1.100813 4.069632 ESP Fit Center 8003 is at 2.037334 -1.513471 4.069632 ESP Fit Center 8004 is at 3.682725 -0.319907 3.916741 ESP Fit Center 8005 is at 3.359515 -0.048701 3.916741 ESP Fit Center 8006 is at 2.963038 0.095604 3.916741 ESP Fit Center 8007 is at 2.541117 0.095604 3.916741 ESP Fit Center 8008 is at 2.144640 -0.048701 3.916741 ESP Fit Center 8009 is at 1.821430 -0.319907 3.916741 ESP Fit Center 8010 is at 1.610469 -0.685302 3.916741 ESP Fit Center 8011 is at 1.537203 -1.100813 3.916741 ESP Fit Center 8012 is at 1.610469 -1.516325 3.916741 ESP Fit Center 8013 is at 1.821430 -1.881720 3.916741 ESP Fit Center 8014 is at 3.867394 0.014504 3.707497 ESP Fit Center 8015 is at 3.540726 0.265165 3.707497 ESP Fit Center 8016 is at 3.160312 0.422738 3.707497 ESP Fit Center 8017 is at 2.752078 0.476483 3.707497 ESP Fit Center 8018 is at 2.343843 0.422738 3.707497 ESP Fit Center 8019 is at 1.963430 0.265165 3.707497 ESP Fit Center 8020 is at 1.636761 0.014504 3.707497 ESP Fit Center 8021 is at 1.386099 -0.312165 3.707497 ESP Fit Center 8022 is at 1.228526 -0.692579 3.707497 ESP Fit Center 8023 is at 1.174781 -1.100813 3.707497 ESP Fit Center 8024 is at 1.228526 -1.509048 3.707497 ESP Fit Center 8025 is at 1.386099 -1.889461 3.707497 ESP Fit Center 8026 is at 3.985014 0.350712 3.446574 ESP Fit Center 8027 is at 3.644154 0.581821 3.446574 ESP Fit Center 8028 is at 3.261581 0.734252 3.446574 ESP Fit Center 8029 is at 2.855184 0.800877 3.446574 ESP Fit Center 8030 is at 2.443966 0.778582 3.446574 ESP Fit Center 8031 is at 2.047156 0.668408 3.446574 ESP Fit Center 8032 is at 1.683306 0.475507 3.446574 ESP Fit Center 8033 is at 1.369431 0.208899 3.446574 ESP Fit Center 8034 is at 1.120207 -0.118949 3.446574 ESP Fit Center 8035 is at 0.947288 -0.492709 3.446574 ESP Fit Center 8036 is at 0.858758 -0.894902 3.446574 ESP Fit Center 8037 is at 0.858758 -1.306724 3.446574 ESP Fit Center 8038 is at 0.947288 -1.708918 3.446574 ESP Fit Center 8039 is at 1.120207 -2.082677 3.446574 ESP Fit Center 8040 is at 1.369431 -2.410526 3.446574 ESP Fit Center 8041 is at 4.336424 0.409858 3.139800 ESP Fit Center 8042 is at 4.021896 0.682398 3.139800 ESP Fit Center 8043 is at 2.036084 0.967915 3.139800 ESP Fit Center 8044 is at 1.657514 0.795027 3.139800 ESP Fit Center 8045 is at 1.318504 0.553619 3.139800 ESP Fit Center 8046 is at 1.031307 0.252416 3.139800 ESP Fit Center 8047 is at 0.806303 -0.097697 3.139800 ESP Fit Center 8048 is at 0.651625 -0.484065 3.139800 ESP Fit Center 8049 is at 0.572862 -0.892723 3.139800 ESP Fit Center 8050 is at 0.572862 -1.308903 3.139800 ESP Fit Center 8051 is at 0.651625 -1.717562 3.139800 ESP Fit Center 8052 is at 0.806303 -2.103930 3.139800 ESP Fit Center 8053 is at 1.031307 -2.454043 3.139800 ESP Fit Center 8054 is at 0.405450 -1.711828 2.794028 ESP Fit Center 8055 is at 0.542466 -2.099621 2.794028 ESP Fit Center 8056 is at 0.743048 -2.458680 2.794028 ESP Fit Center 8057 is at 1.001427 -2.778676 2.794028 ESP Fit Center 8058 is at 0.429717 -2.284115 2.416983 ESP Fit Center 8059 is at 0.643418 -2.632844 2.416983 ESP Fit Center 8060 is at 0.909042 -2.943849 2.416983 ESP Fit Center 8061 is at 0.405626 -2.495791 2.017087 ESP Fit Center 8062 is at 0.646068 -2.837627 2.017087 ESP Fit Center 8063 is at 0.445078 -2.673699 1.603273 ESP Fit Center 8064 is at 0.705272 -2.999972 1.603273 ESP Fit Center 8065 is at 0.705272 -2.999972 1.184784 ESP Fit Center 8066 is at 5.084409 -1.419227 4.137227 ESP Fit Center 8067 is at 4.816512 -1.089938 4.137227 ESP Fit Center 8068 is at 4.469708 -0.845137 4.137227 ESP Fit Center 8069 is at 4.069718 -0.702981 4.137227 ESP Fit Center 8070 is at 3.646208 -0.674012 4.137227 ESP Fit Center 8071 is at 3.230587 -0.760379 4.137227 ESP Fit Center 8072 is at 5.645845 -2.229130 3.901103 ESP Fit Center 8073 is at 5.601581 -1.822134 3.901103 ESP Fit Center 8074 is at 5.470861 -1.434169 3.901103 ESP Fit Center 8075 is at 5.259795 -1.083375 3.901103 ESP Fit Center 8076 is at 4.978254 -0.786156 3.901103 ESP Fit Center 8077 is at 4.639402 -0.556408 3.901103 ESP Fit Center 8078 is at 4.259083 -0.404875 3.901103 ESP Fit Center 8079 is at 3.855080 -0.338642 3.901103 ESP Fit Center 8080 is at 5.945089 -2.229130 3.621628 ESP Fit Center 8081 is at 5.905467 -1.814195 3.621628 ESP Fit Center 8082 is at 5.788035 -1.414257 3.621628 ESP Fit Center 8083 is at 5.597036 -1.043770 3.621628 ESP Fit Center 8084 is at 5.339373 -0.716126 3.621628 ESP Fit Center 8085 is at 5.024360 -0.443165 3.621628 ESP Fit Center 8086 is at 4.663381 -0.234754 3.621628 ESP Fit Center 8087 is at 4.269484 -0.098425 3.621628 ESP Fit Center 8088 is at 5.905467 -2.644065 3.621628 ESP Fit Center 8089 is at 6.203490 -2.229130 3.304010 ESP Fit Center 8090 is at 5.371835 -0.389300 3.304010 ESP Fit Center 8091 is at 5.037611 -0.142109 3.304010 ESP Fit Center 8092 is at 4.666418 0.045043 3.304010 ESP Fit Center 8093 is at 1.380755 -2.846705 3.304010 ESP Fit Center 8094 is at 5.892260 -3.424426 3.304010 ESP Fit Center 8095 is at 6.063488 -3.045625 3.304010 ESP Fit Center 8096 is at 6.168236 -2.643335 3.304010 ESP Fit Center 8097 is at 5.318238 -0.074187 2.954164 ESP Fit Center 8098 is at 4.961855 0.144205 2.954164 ESP Fit Center 8099 is at 1.219294 -3.052245 2.954164 ESP Fit Center 8100 is at 1.379246 -3.438404 2.954164 ESP Fit Center 8101 is at 1.597638 -3.794787 2.954164 ESP Fit Center 8102 is at 5.318238 -4.384072 2.954164 ESP Fit Center 8103 is at 5.636070 -4.112619 2.954164 ESP Fit Center 8104 is at 5.907523 -3.794787 2.954164 ESP Fit Center 8105 is at 6.125915 -3.438404 2.954164 ESP Fit Center 8106 is at 6.285868 -3.052245 2.954164 ESP Fit Center 8107 is at 1.112320 -3.238944 2.578608 ESP Fit Center 8108 is at 1.287487 -3.612608 2.578608 ESP Fit Center 8109 is at 1.515192 -3.956785 2.578608 ESP Fit Center 8110 is at 1.790584 -4.264140 2.578608 ESP Fit Center 8111 is at 2.107792 -4.528123 2.578608 ESP Fit Center 8112 is at 2.460056 -4.743107 2.578608 ESP Fit Center 8113 is at 2.839868 -4.904509 2.578608 ESP Fit Center 8114 is at 3.239133 -5.008891 2.578608 ESP Fit Center 8115 is at 3.649341 -5.054027 2.578608 ESP Fit Center 8116 is at 4.061749 -5.038954 2.578608 ESP Fit Center 8117 is at 4.467569 -4.963996 2.578608 ESP Fit Center 8118 is at 4.858149 -4.830748 2.578608 ESP Fit Center 8119 is at 5.225166 -4.642052 2.578608 ESP Fit Center 8120 is at 5.560797 -4.401928 2.578608 ESP Fit Center 8121 is at 5.857890 -4.115495 2.578608 ESP Fit Center 8122 is at 6.110111 -3.788857 2.578608 ESP Fit Center 8123 is at 6.312086 -3.428977 2.578608 ESP Fit Center 8124 is at 0.992467 -3.233729 2.184337 ESP Fit Center 8125 is at 1.159141 -3.608086 2.184337 ESP Fit Center 8126 is at 1.376294 -3.955603 2.184337 ESP Fit Center 8127 is at 1.639698 -4.269517 2.184337 ESP Fit Center 8128 is at 1.944228 -4.543716 2.184337 ESP Fit Center 8129 is at 2.283955 -4.772865 2.184337 ESP Fit Center 8130 is at 2.652267 -4.952503 2.184337 ESP Fit Center 8131 is at 3.041995 -5.079133 2.184337 ESP Fit Center 8132 is at 3.445554 -5.150291 2.184337 ESP Fit Center 8133 is at 3.855089 -5.164593 2.184337 ESP Fit Center 8134 is at 4.262629 -5.121758 2.184337 ESP Fit Center 8135 is at 4.660242 -5.022623 2.184337 ESP Fit Center 8136 is at 5.040187 -4.869115 2.184337 ESP Fit Center 8137 is at 5.395071 -4.664222 2.184337 ESP Fit Center 8138 is at 5.717986 -4.411933 2.184337 ESP Fit Center 8139 is at 6.002647 -4.117159 2.184337 ESP Fit Center 8140 is at 6.243512 -3.785636 2.184337 ESP Fit Center 8141 is at 6.435894 -3.423818 2.184337 ESP Fit Center 8142 is at 0.940075 -3.252798 1.778696 ESP Fit Center 8143 is at 1.109913 -3.634261 1.778696 ESP Fit Center 8144 is at 1.331188 -3.988375 1.778696 ESP Fit Center 8145 is at 1.599592 -4.308247 1.778696 ESP Fit Center 8146 is at 1.909902 -4.587651 1.778696 ESP Fit Center 8147 is at 2.256078 -4.821149 1.778696 ESP Fit Center 8148 is at 3.857035 -5.220313 1.778696 ESP Fit Center 8149 is at 4.272311 -5.176665 1.778696 ESP Fit Center 8150 is at 4.677471 -5.075648 1.778696 ESP Fit Center 8151 is at 5.064628 -4.919226 1.778696 ESP Fit Center 8152 is at 5.426249 -4.710444 1.778696 ESP Fit Center 8153 is at 5.755293 -4.453367 1.778696 ESP Fit Center 8154 is at 6.045357 -4.152997 1.778696 ESP Fit Center 8155 is at 6.290794 -3.815181 1.778696 ESP Fit Center 8156 is at 0.940075 -3.252798 1.369241 ESP Fit Center 8157 is at 1.109913 -3.634261 1.369241 ESP Fit Center 8158 is at 1.331188 -3.988375 1.369241 ESP Fit Center 8159 is at 1.599592 -4.308247 1.369241 ESP Fit Center 8160 is at 4.677471 -5.075648 1.369241 ESP Fit Center 8161 is at 5.064628 -4.919226 1.369241 ESP Fit Center 8162 is at 5.426249 -4.710444 1.369241 ESP Fit Center 8163 is at 5.755293 -4.453367 1.369241 ESP Fit Center 8164 is at 6.045357 -4.152997 1.369241 ESP Fit Center 8165 is at 6.290794 -3.815181 1.369241 ESP Fit Center 8166 is at 1.159141 -3.608086 0.963601 ESP Fit Center 8167 is at 5.395071 -4.664222 0.963601 ESP Fit Center 8168 is at 5.717986 -4.411933 0.963601 ESP Fit Center 8169 is at 6.002647 -4.117159 0.963601 ESP Fit Center 8170 is at 6.243512 -3.785636 0.963601 ESP Fit Center 8171 is at 5.560797 -4.401928 0.569330 ESP Fit Center 8172 is at 5.857890 -4.115495 0.569330 ESP Fit Center 8173 is at 6.110111 -3.788857 0.569330 ESP Fit Center 8174 is at 5.636070 -4.112619 0.193774 ESP Fit Center 8175 is at 5.907523 -3.794787 0.193774 ESP Fit Center 8176 is at 6.125915 -3.438404 0.193774 ESP Fit Center 8177 is at 6.305284 -1.824390 3.240054 ESP Fit Center 8178 is at 6.248077 -1.408177 3.240054 ESP Fit Center 8179 is at 6.080699 -1.022833 3.240054 ESP Fit Center 8180 is at 5.815562 -0.696937 3.240054 ESP Fit Center 8181 is at 6.248077 -2.240603 3.240054 ESP Fit Center 8182 is at 6.601101 -1.824390 2.944238 ESP Fit Center 8183 is at 6.551544 -1.400401 2.944238 ESP Fit Center 8184 is at 6.405544 -0.999270 2.944238 ESP Fit Center 8185 is at 6.170972 -0.642621 2.944238 ESP Fit Center 8186 is at 5.860474 -0.349681 2.944238 ESP Fit Center 8187 is at 5.490789 -0.136244 2.944238 ESP Fit Center 8188 is at 6.405544 -2.649511 2.944238 ESP Fit Center 8189 is at 6.551544 -2.248379 2.944238 ESP Fit Center 8190 is at 6.841055 -1.824390 2.601548 ESP Fit Center 8191 is at 6.798509 -1.405999 2.601548 ESP Fit Center 8192 is at 6.672612 -1.004737 2.601548 ESP Fit Center 8193 is at 6.468519 -0.637032 2.601548 ESP Fit Center 8194 is at 6.194585 -0.317937 2.601548 ESP Fit Center 8195 is at 5.862025 -0.060516 2.601548 ESP Fit Center 8196 is at 5.484455 0.124691 2.601548 ESP Fit Center 8197 is at 6.468519 -3.011749 2.601548 ESP Fit Center 8198 is at 6.672612 -2.644043 2.601548 ESP Fit Center 8199 is at 6.798509 -2.242781 2.601548 ESP Fit Center 8200 is at 7.017856 -1.824390 2.222396 ESP Fit Center 8201 is at 6.977101 -1.397579 2.222396 ESP Fit Center 8202 is at 6.856307 -0.986194 2.222396 ESP Fit Center 8203 is at 6.659842 -0.605103 2.222396 ESP Fit Center 8204 is at 6.394804 -0.268081 2.222396 ESP Fit Center 8205 is at 6.070775 0.012692 2.222396 ESP Fit Center 8206 is at 5.699464 0.227069 2.222396 ESP Fit Center 8207 is at 6.659842 -3.043677 2.222396 ESP Fit Center 8208 is at 6.856307 -2.662587 2.222396 ESP Fit Center 8209 is at 6.977101 -2.251201 2.222396 ESP Fit Center 8210 is at 7.126133 -1.824390 1.818303 ESP Fit Center 8211 is at 7.088150 -1.402364 1.818303 ESP Fit Center 8212 is at 6.975421 -0.993902 1.818303 ESP Fit Center 8213 is at 6.791571 -0.612133 1.818303 ESP Fit Center 8214 is at 6.542508 -0.269327 1.818303 ESP Fit Center 8215 is at 6.236236 0.023499 1.818303 ESP Fit Center 8216 is at 5.882601 0.256931 1.818303 ESP Fit Center 8217 is at 6.542508 -3.379454 1.818303 ESP Fit Center 8218 is at 6.791571 -3.036647 1.818303 ESP Fit Center 8219 is at 6.975421 -2.654878 1.818303 ESP Fit Center 8220 is at 7.088150 -2.246416 1.818303 ESP Fit Center 8221 is at 7.162594 -1.824390 1.401548 ESP Fit Center 8222 is at 7.126133 -1.407635 1.401548 ESP Fit Center 8223 is at 7.017856 -1.003542 1.401548 ESP Fit Center 8224 is at 6.841055 -0.624390 1.401548 ESP Fit Center 8225 is at 6.601101 -0.281700 1.401548 ESP Fit Center 8226 is at 6.601101 -3.367080 1.401548 ESP Fit Center 8227 is at 6.841055 -3.024390 1.401548 ESP Fit Center 8228 is at 7.017856 -2.645239 1.401548 ESP Fit Center 8229 is at 7.126133 -2.241146 1.401548 ESP Fit Center 8230 is at 7.126133 -1.824390 0.984792 ESP Fit Center 8231 is at 7.088150 -1.402364 0.984792 ESP Fit Center 8232 is at 6.975421 -0.993902 0.984792 ESP Fit Center 8233 is at 6.542508 -3.379454 0.984792 ESP Fit Center 8234 is at 6.791571 -3.036647 0.984792 ESP Fit Center 8235 is at 6.975421 -2.654878 0.984792 ESP Fit Center 8236 is at 7.088150 -2.246416 0.984792 ESP Fit Center 8237 is at 7.017856 -1.824390 0.580699 ESP Fit Center 8238 is at 6.977101 -1.397579 0.580699 ESP Fit Center 8239 is at 6.394804 -3.380699 0.580699 ESP Fit Center 8240 is at 6.659842 -3.043677 0.580699 ESP Fit Center 8241 is at 6.856307 -2.662587 0.580699 ESP Fit Center 8242 is at 6.977101 -2.251201 0.580699 ESP Fit Center 8243 is at 6.194585 -3.330844 0.201548 ESP Fit Center 8244 is at 6.468519 -3.011749 0.201548 ESP Fit Center 8245 is at 6.672612 -2.644043 0.201548 ESP Fit Center 8246 is at 6.798509 -2.242781 0.201548 ESP Fit Center 8247 is at 6.170972 -3.006160 -0.141143 ESP Fit Center 8248 is at 6.405544 -2.649511 -0.141143 ESP Fit Center 8249 is at 3.677364 -2.638711 4.982113 ESP Fit Center 8250 is at 4.094119 -2.638711 4.945652 ESP Fit Center 8251 is at 3.885742 -2.277790 4.945652 ESP Fit Center 8252 is at 3.468986 -2.277790 4.945652 ESP Fit Center 8253 is at 3.260608 -2.638711 4.945652 ESP Fit Center 8254 is at 3.468986 -2.999632 4.945652 ESP Fit Center 8255 is at 3.885742 -2.999632 4.945652 ESP Fit Center 8256 is at 4.498212 -2.638711 4.837376 ESP Fit Center 8257 is at 4.388239 -2.228286 4.837376 ESP Fit Center 8258 is at 4.087788 -1.927835 4.837376 ESP Fit Center 8259 is at 3.677364 -1.817862 4.837376 ESP Fit Center 8260 is at 3.266940 -1.927835 4.837376 ESP Fit Center 8261 is at 2.966488 -2.228286 4.837376 ESP Fit Center 8262 is at 2.856516 -2.638711 4.837376 ESP Fit Center 8263 is at 2.966488 -3.049135 4.837376 ESP Fit Center 8264 is at 3.266940 -3.349586 4.837376 ESP Fit Center 8265 is at 3.677364 -3.459559 4.837376 ESP Fit Center 8266 is at 4.087788 -3.349586 4.837376 ESP Fit Center 8267 is at 4.388239 -3.049135 4.837376 ESP Fit Center 8268 is at 4.877364 -2.638711 4.660574 ESP Fit Center 8269 is at 4.804995 -2.228286 4.660574 ESP Fit Center 8270 is at 4.596617 -1.867365 4.660574 ESP Fit Center 8271 is at 4.277364 -1.599480 4.660574 ESP Fit Center 8272 is at 3.885742 -1.456941 4.660574 ESP Fit Center 8273 is at 3.468986 -1.456941 4.660574 ESP Fit Center 8274 is at 3.077364 -1.599480 4.660574 ESP Fit Center 8275 is at 2.758111 -1.867365 4.660574 ESP Fit Center 8276 is at 2.549733 -2.228286 4.660574 ESP Fit Center 8277 is at 2.477364 -2.638711 4.660574 ESP Fit Center 8278 is at 2.549733 -3.049135 4.660574 ESP Fit Center 8279 is at 2.758111 -3.410056 4.660574 ESP Fit Center 8280 is at 3.077364 -3.677941 4.660574 ESP Fit Center 8281 is at 3.468986 -3.820480 4.660574 ESP Fit Center 8282 is at 3.885742 -3.820480 4.660574 ESP Fit Center 8283 is at 4.277364 -3.677941 4.660574 ESP Fit Center 8284 is at 4.596617 -3.410056 4.660574 ESP Fit Center 8285 is at 4.804995 -3.049135 4.660574 ESP Fit Center 8286 is at 5.220054 -2.638711 4.420620 ESP Fit Center 8287 is at 5.162847 -2.222498 4.420620 ESP Fit Center 8288 is at 4.995468 -1.837153 4.420620 ESP Fit Center 8289 is at 4.730332 -1.511257 4.420620 ESP Fit Center 8290 is at 4.387102 -1.268979 4.420620 ESP Fit Center 8291 is at 3.991233 -1.128287 4.420620 ESP Fit Center 8292 is at 3.572087 -1.099617 4.420620 ESP Fit Center 8293 is at 3.160748 -1.185094 4.420620 ESP Fit Center 8294 is at 2.787725 -1.378379 4.420620 ESP Fit Center 8295 is at 2.480682 -1.665137 4.420620 ESP Fit Center 8296 is at 2.262391 -2.024101 4.420620 ESP Fit Center 8297 is at 2.149042 -2.428648 4.420620 ESP Fit Center 8298 is at 2.149042 -2.848774 4.420620 ESP Fit Center 8299 is at 2.262391 -3.253320 4.420620 ESP Fit Center 8300 is at 2.480682 -3.612284 4.420620 ESP Fit Center 8301 is at 2.787725 -3.899042 4.420620 ESP Fit Center 8302 is at 3.160748 -4.092327 4.420620 ESP Fit Center 8303 is at 3.572087 -4.177804 4.420620 ESP Fit Center 8304 is at 3.991233 -4.149134 4.420620 ESP Fit Center 8305 is at 4.387102 -4.008442 4.420620 ESP Fit Center 8306 is at 4.730332 -3.766164 4.420620 ESP Fit Center 8307 is at 4.995468 -3.440268 4.420620 ESP Fit Center 8308 is at 5.162847 -3.054923 4.420620 ESP Fit Center 8309 is at 5.515871 -2.638711 4.124804 ESP Fit Center 8310 is at 5.466313 -2.214722 4.124804 ESP Fit Center 8311 is at 5.320313 -1.813590 4.124804 ESP Fit Center 8312 is at 2.141314 -1.628435 4.124804 ESP Fit Center 8313 is at 1.949733 -2.009904 4.124804 ESP Fit Center 8314 is at 1.851289 -2.425273 4.124804 ESP Fit Center 8315 is at 1.851289 -2.852148 4.124804 ESP Fit Center 8316 is at 1.949733 -3.267517 4.124804 ESP Fit Center 8317 is at 2.141314 -3.648986 4.124804 ESP Fit Center 8318 is at 2.415704 -3.975992 4.124804 ESP Fit Center 8319 is at 2.758111 -4.230904 4.124804 ESP Fit Center 8320 is at 3.150074 -4.399981 4.124804 ESP Fit Center 8321 is at 3.570464 -4.474107 4.124804 ESP Fit Center 8322 is at 3.996617 -4.449286 4.124804 ESP Fit Center 8323 is at 4.405559 -4.326857 4.124804 ESP Fit Center 8324 is at 4.775244 -4.113419 4.124804 ESP Fit Center 8325 is at 5.085742 -3.820480 4.124804 ESP Fit Center 8326 is at 5.320313 -3.463831 4.124804 ESP Fit Center 8327 is at 5.466313 -3.062699 4.124804 ESP Fit Center 8328 is at 5.755825 -2.638711 3.782113 ESP Fit Center 8329 is at 1.609567 -2.428436 3.782113 ESP Fit Center 8330 is at 1.609567 -2.848985 3.782113 ESP Fit Center 8331 is at 1.694223 -3.260925 3.782113 ESP Fit Center 8332 is at 1.860069 -3.647392 3.782113 ESP Fit Center 8333 is at 2.100315 -3.992563 3.782113 ESP Fit Center 8334 is at 2.405125 -4.282307 3.782113 ESP Fit Center 8335 is at 2.762022 -4.504762 3.782113 ESP Fit Center 8336 is at 3.156392 -4.650821 3.782113 ESP Fit Center 8337 is at 3.572092 -4.714504 3.782113 ESP Fit Center 8338 is at 3.992101 -4.693203 3.782113 ESP Fit Center 8339 is at 4.399224 -4.587792 3.782113 ESP Fit Center 8340 is at 4.776795 -4.402585 3.782113 ESP Fit Center 8341 is at 5.109355 -4.145164 3.782113 ESP Fit Center 8342 is at 5.383289 -3.826069 3.782113 ESP Fit Center 8343 is at 5.587382 -3.458364 3.782113 ESP Fit Center 8344 is at 5.713279 -3.057102 3.782113 ESP Fit Center 8345 is at 1.432314 -2.853087 3.402962 ESP Fit Center 8346 is at 1.513456 -3.274091 3.402962 ESP Fit Center 8347 is at 1.672807 -3.672132 3.402962 ESP Fit Center 8348 is at 1.904608 -4.032821 3.402962 ESP Fit Center 8349 is at 2.200481 -4.343124 3.402962 ESP Fit Center 8350 is at 2.549733 -4.591825 3.402962 ESP Fit Center 8351 is at 2.939740 -4.769935 3.402962 ESP Fit Center 8352 is at 3.356407 -4.871018 3.402962 ESP Fit Center 8353 is at 3.784674 -4.891418 3.402962 ESP Fit Center 8354 is at 4.209062 -4.830401 3.402962 ESP Fit Center 8355 is at 4.614234 -4.690169 3.402962 ESP Fit Center 8356 is at 4.985544 -4.475793 3.402962 ESP Fit Center 8357 is at 5.309574 -4.195020 3.402962 ESP Fit Center 8358 is at 5.574611 -3.857997 3.402962 ESP Fit Center 8359 is at 1.765221 -4.027964 2.998869 ESP Fit Center 8360 is at 2.044011 -4.347064 2.998869 ESP Fit Center 8361 is at 2.375298 -4.611257 2.998869 ESP Fit Center 8362 is at 2.748434 -4.812050 2.998869 ESP Fit Center 8363 is at 3.151427 -4.942990 2.998869 ESP Fit Center 8364 is at 3.571324 -4.999869 2.998869 ESP Fit Center 8365 is at 3.994629 -4.980859 2.998869 ESP Fit Center 8366 is at 4.407737 -4.886569 2.998869 ESP Fit Center 8367 is at 4.797371 -4.720032 2.998869 ESP Fit Center 8368 is at 5.151006 -4.486599 2.998869 ESP Fit Center 8369 is at 2.422961 -4.959294 1.658270 ESP Fit Center 8370 is at 2.812968 -5.137404 1.658270 ESP Fit Center 8371 is at 3.229635 -5.238486 1.658270 ESP Fit Center 8372 is at 3.657902 -5.258887 1.658270 ESP Fit Center 8373 is at 1.638449 -4.395433 1.254178 ESP Fit Center 8374 is at 1.917239 -4.714533 1.254178 ESP Fit Center 8375 is at 2.248526 -4.978726 1.254178 ESP Fit Center 8376 is at 2.621662 -5.179519 1.254178 ESP Fit Center 8377 is at 3.024655 -5.310459 1.254178 ESP Fit Center 8378 is at 3.444552 -5.367338 1.254178 ESP Fit Center 8379 is at 3.867857 -5.348327 1.254178 ESP Fit Center 8380 is at 4.280966 -5.254038 1.254178 ESP Fit Center 8381 is at 4.670599 -5.087501 1.254178 ESP Fit Center 8382 is at 1.295330 -3.827028 0.837422 ESP Fit Center 8383 is at 1.472131 -4.206179 0.837422 ESP Fit Center 8384 is at 1.712085 -4.548870 0.837422 ESP Fit Center 8385 is at 2.007902 -4.844686 0.837422 ESP Fit Center 8386 is at 2.350592 -5.084640 0.837422 ESP Fit Center 8387 is at 2.729744 -5.261442 0.837422 ESP Fit Center 8388 is at 3.133836 -5.369718 0.837422 ESP Fit Center 8389 is at 3.550592 -5.406179 0.837422 ESP Fit Center 8390 is at 3.967348 -5.369718 0.837422 ESP Fit Center 8391 is at 4.371440 -5.261442 0.837422 ESP Fit Center 8392 is at 4.750592 -5.084640 0.837422 ESP Fit Center 8393 is at 5.093282 -4.844686 0.837422 ESP Fit Center 8394 is at 1.421117 -4.031680 0.420666 ESP Fit Center 8395 is at 1.638449 -4.395433 0.420666 ESP Fit Center 8396 is at 1.917239 -4.714533 0.420666 ESP Fit Center 8397 is at 2.248526 -4.978726 0.420666 ESP Fit Center 8398 is at 2.621662 -5.179519 0.420666 ESP Fit Center 8399 is at 3.024655 -5.310459 0.420666 ESP Fit Center 8400 is at 3.444552 -5.367338 0.420666 ESP Fit Center 8401 is at 3.867857 -5.348327 0.420666 ESP Fit Center 8402 is at 4.280966 -5.254038 0.420666 ESP Fit Center 8403 is at 4.670599 -5.087501 0.420666 ESP Fit Center 8404 is at 5.024234 -4.854068 0.420666 ESP Fit Center 8405 is at 5.330505 -4.561243 0.420666 ESP Fit Center 8406 is at 1.546035 -4.039600 0.016574 ESP Fit Center 8407 is at 1.777836 -4.400290 0.016574 ESP Fit Center 8408 is at 2.073709 -4.710593 0.016574 ESP Fit Center 8409 is at 2.422961 -4.959294 0.016574 ESP Fit Center 8410 is at 2.812968 -5.137404 0.016574 ESP Fit Center 8411 is at 3.229635 -5.238486 0.016574 ESP Fit Center 8412 is at 3.657902 -5.258887 0.016574 ESP Fit Center 8413 is at 4.082290 -5.197869 0.016574 ESP Fit Center 8414 is at 4.487462 -5.057638 0.016574 ESP Fit Center 8415 is at 4.858772 -4.843262 0.016574 ESP Fit Center 8416 is at 3.029620 -5.018290 -0.362578 ESP Fit Center 8417 is at -0.147572 1.121290 3.229402 ESP Fit Center 8418 is at 0.244717 0.958799 3.229402 ESP Fit Center 8419 is at 0.665694 0.903377 3.229402 ESP Fit Center 8420 is at 1.086671 0.958799 3.229402 ESP Fit Center 8421 is at 1.478960 1.121290 3.229402 ESP Fit Center 8422 is at 1.815825 1.379777 3.229402 ESP Fit Center 8423 is at 2.074311 1.716642 3.229402 ESP Fit Center 8424 is at 0.457868 0.552573 3.010749 ESP Fit Center 8425 is at 0.873520 0.552573 3.010749 ESP Fit Center 8426 is at 2.274203 1.361257 3.010749 ESP Fit Center 8427 is at 2.482029 1.721223 3.010749 ESP Fit Center 8428 is at 2.610473 2.116532 3.010749 ESP Fit Center 8429 is at 2.986623 2.529908 2.750093 ESP Fit Center 8430 is at 2.949325 2.115490 2.750093 ESP Fit Center 8431 is at 3.285482 2.529908 2.451235 ESP Fit Center 8432 is at 3.251556 2.950151 2.451235 ESP Fit Center 8433 is at 3.515442 2.949304 2.118532 ESP Fit Center 8434 is at 3.424008 3.359761 2.118532 ESP Fit Center 8435 is at 3.273787 3.752531 2.118532 ESP Fit Center 8436 is at 3.735925 2.951901 1.756837 ESP Fit Center 8437 is at 3.649867 3.366034 1.756837 ESP Fit Center 8438 is at 3.508220 3.764591 1.756837 ESP Fit Center 8439 is at 3.313622 4.140148 1.756837 ESP Fit Center 8440 is at 3.069698 4.485710 1.756837 ESP Fit Center 8441 is at 3.831221 3.360007 1.371423 ESP Fit Center 8442 is at 3.699082 3.757990 1.371423 ESP Fit Center 8443 is at 3.517134 4.135809 1.371423 ESP Fit Center 8444 is at 3.288366 4.487258 1.371423 ESP Fit Center 8445 is at 3.016533 4.806568 1.371423 ESP Fit Center 8446 is at 2.706100 5.088496 1.371423 ESP Fit Center 8447 is at 3.834511 3.757514 0.967911 ESP Fit Center 8448 is at 3.659635 4.137620 0.967911 ESP Fit Center 8449 is at 3.439373 4.493354 0.967911 ESP Fit Center 8450 is at 3.177065 4.819325 0.967911 ESP Fit Center 8451 is at 2.876688 5.110591 0.967911 ESP Fit Center 8452 is at 2.542794 5.362736 0.967911 ESP Fit Center 8453 is at 2.180445 5.571938 0.967911 ESP Fit Center 8454 is at -1.699975 4.969585 0.967911 ESP Fit Center 8455 is at 3.914390 3.761976 0.552184 ESP Fit Center 8456 is at 3.742194 4.144580 0.552184 ESP Fit Center 8457 is at 3.525136 4.503638 0.552184 ESP Fit Center 8458 is at 3.266380 4.833915 0.552184 ESP Fit Center 8459 is at 2.969701 5.130594 0.552184 ESP Fit Center 8460 is at 2.639424 5.389350 0.552184 ESP Fit Center 8461 is at 2.280366 5.606408 0.552184 ESP Fit Center 8462 is at 1.897762 5.778604 0.552184 ESP Fit Center 8463 is at 3.946663 3.748613 0.130306 ESP Fit Center 8464 is at 3.779494 4.128110 0.130306 ESP Fit Center 8465 is at 3.568614 4.485171 0.130306 ESP Fit Center 8466 is at 3.316983 4.814785 0.130306 ESP Fit Center 8467 is at 3.028135 5.112324 0.130306 ESP Fit Center 8468 is at 2.706122 5.373612 0.130306 ESP Fit Center 8469 is at 3.914390 3.761976 -0.291573 ESP Fit Center 8470 is at 3.742194 4.144580 -0.291573 ESP Fit Center 8471 is at 3.525136 4.503638 -0.291573 ESP Fit Center 8472 is at 3.266380 4.833915 -0.291573 ESP Fit Center 8473 is at 2.969701 5.130594 -0.291573 ESP Fit Center 8474 is at 3.834511 3.757514 -0.707299 ESP Fit Center 8475 is at 3.659635 4.137620 -0.707299 ESP Fit Center 8476 is at 3.439373 4.493354 -0.707299 ESP Fit Center 8477 is at 3.177065 4.819325 -0.707299 ESP Fit Center 8478 is at 3.699082 3.757990 -1.110811 ESP Fit Center 8479 is at 3.517134 4.135809 -1.110811 ESP Fit Center 8480 is at 3.288366 4.487258 -1.110811 ESP Fit Center 8481 is at 3.508220 3.764591 -1.496225 ESP Fit Center 8482 is at 3.313622 4.140148 -1.496225 ESP Fit Center 8483 is at 3.273787 3.752531 -1.857921 ESP Fit Center 8484 is at 3.067978 4.119243 -1.857921 ESP Fit Center 8485 is at 3.150658 3.359511 -2.190624 ESP Fit Center 8486 is at 2.985401 3.747384 -2.190624 ESP Fit Center 8487 is at 2.838629 3.345424 -2.489482 ESP Fit Center 8488 is at 2.610473 2.943283 -2.750138 ESP Fit Center 8489 is at 2.482029 3.338592 -2.750138 ESP Fit Center 8490 is at 0.051298 0.638992 -2.750138 ESP Fit Center 8491 is at 0.457868 0.552573 -2.750138 ESP Fit Center 8492 is at 2.292225 2.529908 -2.968790 ESP Fit Center 8493 is at 2.236802 2.950885 -2.968790 ESP Fit Center 8494 is at -0.484437 1.379777 -2.968790 ESP Fit Center 8495 is at -0.147572 1.121290 -2.968790 ESP Fit Center 8496 is at 0.244717 0.958799 -2.968790 ESP Fit Center 8497 is at 0.665694 0.903377 -2.968790 ESP Fit Center 8498 is at 1.086671 0.958799 -2.968790 ESP Fit Center 8499 is at 1.906811 2.529908 -3.142251 ESP Fit Center 8500 is at 1.831963 2.954395 -3.142251 ESP Fit Center 8501 is at -0.575423 2.529908 -3.142251 ESP Fit Center 8502 is at -0.500575 2.105421 -3.142251 ESP Fit Center 8503 is at -0.285057 1.732133 -3.142251 ESP Fit Center 8504 is at 0.045135 1.455069 -3.142251 ESP Fit Center 8505 is at 0.450176 1.307646 -3.142251 ESP Fit Center 8506 is at 0.881212 1.307646 -3.142251 ESP Fit Center 8507 is at 1.286253 1.455069 -3.142251 ESP Fit Center 8508 is at 1.616445 1.732133 -3.142251 ESP Fit Center 8509 is at 1.831963 2.105421 -3.142251 ESP Fit Center 8510 is at 1.503299 2.529908 -3.267991 ESP Fit Center 8511 is at -0.171911 2.529908 -3.267991 ESP Fit Center 8512 is at -0.059693 2.111105 -3.267991 ESP Fit Center 8513 is at 0.246892 1.804521 -3.267991 ESP Fit Center 8514 is at 0.665694 1.692303 -3.267991 ESP Fit Center 8515 is at 1.084496 1.804521 -3.267991 ESP Fit Center 8516 is at 1.391081 2.111105 -3.267991 ESP Fit Center 8517 is at 1.087572 2.529908 -3.344175 ESP Fit Center 8518 is at 0.243816 2.529908 -3.344175 ESP Fit Center 8519 is at 0.454755 2.164550 -3.344175 ESP Fit Center 8520 is at 0.876633 2.164550 -3.344175 ESP Fit Center 8521 is at 0.665694 2.529908 -3.369694 ESP Fit Center 8522 is at -1.616933 1.859145 2.930230 ESP Fit Center 8523 is at -1.831560 2.222712 2.793112 ESP Fit Center 8524 is at -2.039104 1.863234 2.793112 ESP Fit Center 8525 is at -2.125122 2.438160 2.604737 ESP Fit Center 8526 is at -2.345686 2.075459 2.604737 ESP Fit Center 8527 is at -2.460214 1.666700 2.604737 ESP Fit Center 8528 is at -1.123526 0.277405 -2.710155 ESP Fit Center 8529 is at -0.708436 0.277405 -2.710155 ESP Fit Center 8530 is at -0.318379 0.419374 -2.710155 ESP Fit Center 8531 is at -0.915981 0.645060 -2.847273 ESP Fit Center 8532 is at -0.511286 0.753498 -2.847273 ESP Fit Center 8533 is at -0.711731 1.100679 -2.930579 ESP Fit Center 8534 is at 1.374742 6.013871 0.569825 ESP Fit Center 8535 is at 0.981483 6.134306 0.569825 ESP Fit Center 8536 is at 0.573528 6.186546 0.569825 ESP Fit Center 8537 is at 0.162611 6.169091 0.569825 ESP Fit Center 8538 is at -0.239444 6.082441 0.569825 ESP Fit Center 8539 is at -0.621073 5.929090 0.569825 ESP Fit Center 8540 is at -0.971296 5.713449 0.569825 ESP Fit Center 8541 is at -1.280037 5.441723 0.569825 ESP Fit Center 8542 is at 2.002644 5.872520 0.192779 ESP Fit Center 8543 is at 1.653915 6.086221 0.192779 ESP Fit Center 8544 is at 1.276049 6.242738 0.192779 ESP Fit Center 8545 is at 0.878351 6.338217 0.192779 ESP Fit Center 8546 is at 0.470613 6.370307 0.192779 ESP Fit Center 8547 is at 0.062875 6.338217 0.192779 ESP Fit Center 8548 is at -0.334823 6.242738 0.192779 ESP Fit Center 8549 is at -0.712689 6.086221 0.192779 ESP Fit Center 8550 is at -1.061418 5.872520 0.192779 ESP Fit Center 8551 is at -1.372423 5.606896 0.192779 ESP Fit Center 8552 is at 2.437492 5.656791 -0.207117 ESP Fit Center 8553 is at 2.125486 5.934849 -0.207117 ESP Fit Center 8554 is at 1.774692 6.162021 -0.207117 ESP Fit Center 8555 is at 1.393331 6.332982 -0.207117 ESP Fit Center 8556 is at 0.990342 6.443726 -0.207117 ESP Fit Center 8557 is at 0.575172 6.491655 -0.207117 ESP Fit Center 8558 is at 0.157551 6.475647 -0.207117 ESP Fit Center 8559 is at -0.252733 6.396077 -0.207117 ESP Fit Center 8560 is at -0.646062 6.254811 -0.207117 ESP Fit Center 8561 is at -1.013217 6.055158 -0.207117 ESP Fit Center 8562 is at -1.345592 5.801800 -0.207117 ESP Fit Center 8563 is at 2.777613 5.336746 -0.620931 ESP Fit Center 8564 is at 2.517419 5.663018 -0.620931 ESP Fit Center 8565 is at 2.211503 5.946867 -0.620931 ESP Fit Center 8566 is at 1.866698 6.181951 -0.620931 ESP Fit Center 8567 is at 1.490708 6.363018 -0.620931 ESP Fit Center 8568 is at 1.091930 6.486025 -0.620931 ESP Fit Center 8569 is at 0.679272 6.548223 -0.620931 ESP Fit Center 8570 is at 0.261954 6.548223 -0.620931 ESP Fit Center 8571 is at -0.150703 6.486025 -0.620931 ESP Fit Center 8572 is at -0.549481 6.363018 -0.620931 ESP Fit Center 8573 is at -0.925472 6.181951 -0.620931 ESP Fit Center 8574 is at -1.270277 5.946867 -0.620931 ESP Fit Center 8575 is at -1.576193 5.663018 -0.620931 ESP Fit Center 8576 is at 2.986272 4.975337 -1.039420 ESP Fit Center 8577 is at 2.777613 5.336746 -1.039420 ESP Fit Center 8578 is at 2.517419 5.663018 -1.039420 ESP Fit Center 8579 is at 2.211503 5.946867 -1.039420 ESP Fit Center 8580 is at 1.866698 6.181951 -1.039420 ESP Fit Center 8581 is at 1.490708 6.363018 -1.039420 ESP Fit Center 8582 is at 1.091930 6.486025 -1.039420 ESP Fit Center 8583 is at 0.679272 6.548223 -1.039420 ESP Fit Center 8584 is at 0.261954 6.548223 -1.039420 ESP Fit Center 8585 is at -0.150703 6.486025 -1.039420 ESP Fit Center 8586 is at -0.549481 6.363018 -1.039420 ESP Fit Center 8587 is at -0.925472 6.181951 -1.039420 ESP Fit Center 8588 is at -1.270277 5.946867 -1.039420 ESP Fit Center 8589 is at -1.576193 5.663018 -1.039420 ESP Fit Center 8590 is at 3.073193 4.587496 -1.453234 ESP Fit Center 8591 is at 2.916964 4.975126 -1.453234 ESP Fit Center 8592 is at 2.703395 5.334364 -1.453234 ESP Fit Center 8593 is at 2.437492 5.656791 -1.453234 ESP Fit Center 8594 is at 2.125486 5.934849 -1.453234 ESP Fit Center 8595 is at 1.774692 6.162021 -1.453234 ESP Fit Center 8596 is at 1.393331 6.332982 -1.453234 ESP Fit Center 8597 is at 0.990342 6.443726 -1.453234 ESP Fit Center 8598 is at 0.575172 6.491655 -1.453234 ESP Fit Center 8599 is at 0.157551 6.475647 -1.453234 ESP Fit Center 8600 is at -0.252733 6.396077 -1.453234 ESP Fit Center 8601 is at -0.646062 6.254811 -1.453234 ESP Fit Center 8602 is at -1.013217 6.055158 -1.453234 ESP Fit Center 8603 is at -1.345592 5.801800 -1.453234 ESP Fit Center 8604 is at -1.635397 5.500673 -1.453234 ESP Fit Center 8605 is at 3.044970 4.171598 -1.853130 ESP Fit Center 8606 is at 2.949491 4.569296 -1.853130 ESP Fit Center 8607 is at 2.792974 4.947162 -1.853130 ESP Fit Center 8608 is at 2.579273 5.295891 -1.853130 ESP Fit Center 8609 is at 2.313649 5.606896 -1.853130 ESP Fit Center 8610 is at 2.002644 5.872520 -1.853130 ESP Fit Center 8611 is at 1.653915 6.086221 -1.853130 ESP Fit Center 8612 is at 1.276049 6.242738 -1.853130 ESP Fit Center 8613 is at 0.878351 6.338217 -1.853130 ESP Fit Center 8614 is at 0.470613 6.370307 -1.853130 ESP Fit Center 8615 is at 0.062875 6.338217 -1.853130 ESP Fit Center 8616 is at -0.334823 6.242738 -1.853130 ESP Fit Center 8617 is at -0.712689 6.086221 -1.853130 ESP Fit Center 8618 is at -1.061418 5.872520 -1.853130 ESP Fit Center 8619 is at -1.372423 5.606896 -1.853130 ESP Fit Center 8620 is at -1.638046 5.295891 -1.853130 ESP Fit Center 8621 is at 2.860605 4.173665 -2.230175 ESP Fit Center 8622 is at 2.756969 4.571681 -2.230175 ESP Fit Center 8623 is at 2.587560 4.946457 -2.230175 ESP Fit Center 8624 is at 2.357250 5.287213 -2.230175 ESP Fit Center 8625 is at 2.072664 5.584144 -2.230175 ESP Fit Center 8626 is at 1.741991 5.828708 -2.230175 ESP Fit Center 8627 is at 1.374742 6.013871 -2.230175 ESP Fit Center 8628 is at 0.981483 6.134306 -2.230175 ESP Fit Center 8629 is at 0.573528 6.186546 -2.230175 ESP Fit Center 8630 is at 0.162611 6.169091 -2.230175 ESP Fit Center 8631 is at -0.239444 6.082441 -2.230175 ESP Fit Center 8632 is at -0.621073 5.929090 -2.230175 ESP Fit Center 8633 is at -0.971296 5.713449 -2.230175 ESP Fit Center 8634 is at -1.280037 5.441723 -2.230175 ESP Fit Center 8635 is at -1.538416 5.121727 -2.230175 ESP Fit Center 8636 is at 2.659741 3.763860 -2.575947 ESP Fit Center 8637 is at 2.620181 4.178155 -2.575947 ESP Fit Center 8638 is at 2.502930 4.577477 -2.575947 ESP Fit Center 8639 is at 2.312225 4.947392 -2.575947 ESP Fit Center 8640 is at 2.054960 5.274531 -2.575947 ESP Fit Center 8641 is at 1.740432 5.547071 -2.575947 ESP Fit Center 8642 is at 1.380010 5.755161 -2.575947 ESP Fit Center 8643 is at 0.986720 5.891280 -2.575947 ESP Fit Center 8644 is at 0.574776 5.950509 -2.575947 ESP Fit Center 8645 is at 0.159068 5.930706 -2.575947 ESP Fit Center 8646 is at -0.245381 5.832588 -2.575947 ESP Fit Center 8647 is at -0.623951 5.659701 -2.575947 ESP Fit Center 8648 is at -0.962961 5.418293 -2.575947 ESP Fit Center 8649 is at -1.250158 5.117089 -2.575947 ESP Fit Center 8650 is at -1.475162 4.766977 -2.575947 ESP Fit Center 8651 is at 2.375097 3.763860 -2.882721 ESP Fit Center 8652 is at 2.330571 4.173268 -2.882721 ESP Fit Center 8653 is at 2.199076 4.563532 -2.882721 ESP Fit Center 8654 is at 1.986759 4.916404 -2.882721 ESP Fit Center 8655 is at 1.703550 5.215385 -2.882721 ESP Fit Center 8656 is at 1.362689 5.446494 -2.882721 ESP Fit Center 8657 is at 0.980117 5.598925 -2.882721 ESP Fit Center 8658 is at 0.573720 5.665551 -2.882721 ESP Fit Center 8659 is at 0.162502 5.643255 -2.882721 ESP Fit Center 8660 is at -0.234309 5.533081 -2.882721 ESP Fit Center 8661 is at -0.598158 5.340180 -2.882721 ESP Fit Center 8662 is at -0.912033 5.073572 -2.882721 ESP Fit Center 8663 is at -1.161257 4.745724 -2.882721 ESP Fit Center 8664 is at -1.334177 4.371965 -2.882721 ESP Fit Center 8665 is at -1.422706 3.969771 -2.882721 ESP Fit Center 8666 is at 2.330571 3.354452 -2.882721 ESP Fit Center 8667 is at 2.047909 3.763860 -3.143644 ESP Fit Center 8668 is at 1.994164 4.172094 -3.143644 ESP Fit Center 8669 is at 1.836592 4.552508 -3.143644 ESP Fit Center 8670 is at 1.585930 4.879177 -3.143644 ESP Fit Center 8671 is at 1.259261 5.129839 -3.143644 ESP Fit Center 8672 is at 0.878847 5.287411 -3.143644 ESP Fit Center 8673 is at 0.470613 5.341156 -3.143644 ESP Fit Center 8674 is at 0.062379 5.287411 -3.143644 ESP Fit Center 8675 is at -0.318035 5.129839 -3.143644 ESP Fit Center 8676 is at -0.644704 4.879177 -3.143644 ESP Fit Center 8677 is at -0.895365 4.552508 -3.143644 ESP Fit Center 8678 is at -1.052938 4.172094 -3.143644 ESP Fit Center 8679 is at -1.106683 3.763860 -3.143644 ESP Fit Center 8680 is at -1.052938 3.355626 -3.143644 ESP Fit Center 8681 is at -0.895365 2.975212 -3.143644 ESP Fit Center 8682 is at -0.644704 2.648543 -3.143644 ESP Fit Center 8683 is at 1.836592 2.975212 -3.143644 ESP Fit Center 8684 is at 1.994164 3.355626 -3.143644 ESP Fit Center 8685 is at 1.685488 3.763860 -3.352888 ESP Fit Center 8686 is at 1.612222 4.179372 -3.352888 ESP Fit Center 8687 is at 1.401261 4.544766 -3.352888 ESP Fit Center 8688 is at 1.078050 4.815972 -3.352888 ESP Fit Center 8689 is at 0.681574 4.960278 -3.352888 ESP Fit Center 8690 is at 0.259652 4.960278 -3.352888 ESP Fit Center 8691 is at -0.136824 4.815972 -3.352888 ESP Fit Center 8692 is at -0.460035 4.544766 -3.352888 ESP Fit Center 8693 is at -0.670995 4.179372 -3.352888 ESP Fit Center 8694 is at -0.744261 3.763860 -3.352888 ESP Fit Center 8695 is at -0.670995 3.348348 -3.352888 ESP Fit Center 8696 is at -0.460035 2.982954 -3.352888 ESP Fit Center 8697 is at -0.136824 2.711748 -3.352888 ESP Fit Center 8698 is at 0.259652 2.567442 -3.352888 ESP Fit Center 8699 is at 1.078050 2.711748 -3.352888 ESP Fit Center 8700 is at 1.401261 2.982954 -3.352888 ESP Fit Center 8701 is at 1.612222 3.348348 -3.352888 ESP Fit Center 8702 is at 1.295928 3.763860 -3.505779 ESP Fit Center 8703 is at 1.185356 4.176517 -3.505779 ESP Fit Center 8704 is at 0.883270 4.478603 -3.505779 ESP Fit Center 8705 is at 0.470613 4.589175 -3.505779 ESP Fit Center 8706 is at 0.057956 4.478603 -3.505779 ESP Fit Center 8707 is at -0.244130 4.176517 -3.505779 ESP Fit Center 8708 is at -0.354701 3.763860 -3.505779 ESP Fit Center 8709 is at -0.244130 3.351203 -3.505779 ESP Fit Center 8710 is at 0.057956 3.049117 -3.505779 ESP Fit Center 8711 is at 0.470613 2.938546 -3.505779 ESP Fit Center 8712 is at 0.883270 3.049117 -3.505779 ESP Fit Center 8713 is at 1.185356 3.351203 -3.505779 ESP Fit Center 8714 is at 0.887932 3.763860 -3.598902 ESP Fit Center 8715 is at 0.679272 4.125268 -3.598902 ESP Fit Center 8716 is at 0.261954 4.125268 -3.598902 ESP Fit Center 8717 is at 0.053295 3.763860 -3.598902 ESP Fit Center 8718 is at 0.261954 3.402452 -3.598902 ESP Fit Center 8719 is at 0.679272 3.402452 -3.598902 ESP Fit Center 8720 is at 0.470613 3.763860 -3.630175 ESP Fit Center 8721 is at 0.536571 3.297302 4.283919 ESP Fit Center 8722 is at 0.953890 3.297302 4.252645 ESP Fit Center 8723 is at 0.745231 3.658711 4.252645 ESP Fit Center 8724 is at 0.327912 3.658711 4.252645 ESP Fit Center 8725 is at 0.119253 3.297302 4.252645 ESP Fit Center 8726 is at 0.327912 2.935894 4.252645 ESP Fit Center 8727 is at 0.745231 2.935894 4.252645 ESP Fit Center 8728 is at 1.361886 3.297302 4.159523 ESP Fit Center 8729 is at 1.251315 3.709960 4.159523 ESP Fit Center 8730 is at 0.949229 4.012046 4.159523 ESP Fit Center 8731 is at 0.536571 4.122617 4.159523 ESP Fit Center 8732 is at 0.123914 4.012046 4.159523 ESP Fit Center 8733 is at -0.178172 3.709960 4.159523 ESP Fit Center 8734 is at -0.288743 3.297302 4.159523 ESP Fit Center 8735 is at -0.178172 2.884645 4.159523 ESP Fit Center 8736 is at 0.123914 2.582559 4.159523 ESP Fit Center 8737 is at 0.536571 2.471988 4.159523 ESP Fit Center 8738 is at 0.949229 2.582559 4.159523 ESP Fit Center 8739 is at 1.251315 2.884645 4.159523 ESP Fit Center 8740 is at 1.751446 3.297302 4.006632 ESP Fit Center 8741 is at 1.678180 3.712814 4.006632 ESP Fit Center 8742 is at 1.467219 4.078209 4.006632 ESP Fit Center 8743 is at 1.144009 4.349415 4.006632 ESP Fit Center 8744 is at 0.747532 4.493720 4.006632 ESP Fit Center 8745 is at 0.325611 4.493720 4.006632 ESP Fit Center 8746 is at -0.070866 4.349415 4.006632 ESP Fit Center 8747 is at -0.394076 4.078209 4.006632 ESP Fit Center 8748 is at -0.605037 3.712814 4.006632 ESP Fit Center 8749 is at -0.678303 3.297302 4.006632 ESP Fit Center 8750 is at -0.605037 2.881791 4.006632 ESP Fit Center 8751 is at -0.394076 2.516396 4.006632 ESP Fit Center 8752 is at -0.070866 2.245190 4.006632 ESP Fit Center 8753 is at 0.325611 2.100885 4.006632 ESP Fit Center 8754 is at 0.747532 2.100885 4.006632 ESP Fit Center 8755 is at 1.144009 2.245190 4.006632 ESP Fit Center 8756 is at 1.467219 2.516396 4.006632 ESP Fit Center 8757 is at 1.678180 2.881791 4.006632 ESP Fit Center 8758 is at 2.113868 3.297302 3.797387 ESP Fit Center 8759 is at 2.060123 3.705537 3.797387 ESP Fit Center 8760 is at 1.902550 4.085951 3.797387 ESP Fit Center 8761 is at 1.651888 4.412619 3.797387 ESP Fit Center 8762 is at 1.325219 4.663281 3.797387 ESP Fit Center 8763 is at 0.944806 4.820854 3.797387 ESP Fit Center 8764 is at 0.536571 4.874599 3.797387 ESP Fit Center 8765 is at 0.128337 4.820854 3.797387 ESP Fit Center 8766 is at -0.252077 4.663281 3.797387 ESP Fit Center 8767 is at -0.578745 4.412619 3.797387 ESP Fit Center 8768 is at -0.829407 4.085951 3.797387 ESP Fit Center 8769 is at -0.986980 3.705537 3.797387 ESP Fit Center 8770 is at -1.040725 3.297302 3.797387 ESP Fit Center 8771 is at -0.986980 2.889068 3.797387 ESP Fit Center 8772 is at -0.829407 2.508654 3.797387 ESP Fit Center 8773 is at -0.578745 2.181986 3.797387 ESP Fit Center 8774 is at -0.252077 1.931324 3.797387 ESP Fit Center 8775 is at 0.128337 1.773751 3.797387 ESP Fit Center 8776 is at 0.536571 1.720006 3.797387 ESP Fit Center 8777 is at 0.944806 1.773751 3.797387 ESP Fit Center 8778 is at 1.325219 1.931324 3.797387 ESP Fit Center 8779 is at 1.651888 2.181986 3.797387 ESP Fit Center 8780 is at 1.902550 2.508654 3.797387 ESP Fit Center 8781 is at 2.060123 2.889068 3.797387 ESP Fit Center 8782 is at 2.441055 3.297302 3.536464 ESP Fit Center 8783 is at 2.396529 3.706710 3.536464 ESP Fit Center 8784 is at 2.265034 4.096974 3.536464 ESP Fit Center 8785 is at 2.052718 4.449847 3.536464 ESP Fit Center 8786 is at 1.769508 4.748828 3.536464 ESP Fit Center 8787 is at 1.428648 4.979937 3.536464 ESP Fit Center 8788 is at 1.046075 5.132368 3.536464 ESP Fit Center 8789 is at 0.639678 5.198993 3.536464 ESP Fit Center 8790 is at 0.228460 5.176697 3.536464 ESP Fit Center 8791 is at -0.168351 5.066523 3.536464 ESP Fit Center 8792 is at -0.532200 4.873623 3.536464 ESP Fit Center 8793 is at -0.846075 4.607015 3.536464 ESP Fit Center 8794 is at -1.095299 4.279166 3.536464 ESP Fit Center 8795 is at -1.268219 3.905407 3.536464 ESP Fit Center 8796 is at -1.356748 3.503213 3.536464 ESP Fit Center 8797 is at -1.356748 3.091392 3.536464 ESP Fit Center 8798 is at -1.268219 2.689198 3.536464 ESP Fit Center 8799 is at -1.095299 2.315439 3.536464 ESP Fit Center 8800 is at -0.846075 1.987590 3.536464 ESP Fit Center 8801 is at -0.532200 1.720982 3.536464 ESP Fit Center 8802 is at -0.168351 1.528081 3.536464 ESP Fit Center 8803 is at 0.228460 1.417907 3.536464 ESP Fit Center 8804 is at 0.639678 1.395612 3.536464 ESP Fit Center 8805 is at 1.046075 1.462237 3.536464 ESP Fit Center 8806 is at 1.428648 1.614668 3.536464 ESP Fit Center 8807 is at 1.769508 1.845777 3.536464 ESP Fit Center 8808 is at 2.052718 2.144758 3.536464 ESP Fit Center 8809 is at 2.265034 2.497631 3.536464 ESP Fit Center 8810 is at 2.396529 2.887895 3.536464 ESP Fit Center 8811 is at 2.725700 3.297302 3.229690 ESP Fit Center 8812 is at 2.686139 3.711598 3.229690 ESP Fit Center 8813 is at 2.568888 4.110919 3.229690 ESP Fit Center 8814 is at 2.378183 4.480834 3.229690 ESP Fit Center 8815 is at 2.120918 4.807974 3.229690 ESP Fit Center 8816 is at 1.806390 5.080514 3.229690 ESP Fit Center 8817 is at 1.445968 5.288603 3.229690 ESP Fit Center 8818 is at 1.052678 5.424722 3.229690 ESP Fit Center 8819 is at 0.640734 5.483951 3.229690 ESP Fit Center 8820 is at 0.225026 5.464148 3.229690 ESP Fit Center 8821 is at -0.179422 5.366030 3.229690 ESP Fit Center 8822 is at -0.557993 5.193143 3.229690 ESP Fit Center 8823 is at -0.897003 4.951735 3.229690 ESP Fit Center 8824 is at -1.184200 4.650532 3.229690 ESP Fit Center 8825 is at -1.409203 4.300419 3.229690 ESP Fit Center 8826 is at -1.563882 3.914051 3.229690 ESP Fit Center 8827 is at -1.642644 3.505392 3.229690 ESP Fit Center 8828 is at -1.642644 3.089213 3.229690 ESP Fit Center 8829 is at -1.563882 2.680554 3.229690 ESP Fit Center 8830 is at -1.409203 2.294186 3.229690 ESP Fit Center 8831 is at -1.184200 1.944073 3.229690 ESP Fit Center 8832 is at -0.897003 1.642870 3.229690 ESP Fit Center 8833 is at -0.557993 1.401462 3.229690 ESP Fit Center 8834 is at 2.120918 1.786631 3.229690 ESP Fit Center 8835 is at 2.378183 2.113770 3.229690 ESP Fit Center 8836 is at 2.568888 2.483686 3.229690 ESP Fit Center 8837 is at 2.686139 2.883007 3.229690 ESP Fit Center 8838 is at 2.961443 3.297302 2.883919 ESP Fit Center 8839 is at 2.926563 3.707108 2.883919 ESP Fit Center 8840 is at 2.822928 4.105124 2.883919 ESP Fit Center 8841 is at 2.653518 4.479900 2.883919 ESP Fit Center 8842 is at 2.423208 4.820655 2.883919 ESP Fit Center 8843 is at 2.138622 5.117586 2.883919 ESP Fit Center 8844 is at 1.807949 5.362151 2.883919 ESP Fit Center 8845 is at 1.440700 5.547314 2.883919 ESP Fit Center 8846 is at 1.047441 5.667748 2.883919 ESP Fit Center 8847 is at 0.639486 5.719989 2.883919 ESP Fit Center 8848 is at 0.228570 5.702533 2.883919 ESP Fit Center 8849 is at -0.173486 5.615884 2.883919 ESP Fit Center 8850 is at -0.555115 5.462533 2.883919 ESP Fit Center 8851 is at -0.905337 5.246892 2.883919 ESP Fit Center 8852 is at -1.214079 4.975165 2.883919 ESP Fit Center 8853 is at -1.472458 4.655169 2.883919 ESP Fit Center 8854 is at -1.673040 4.296110 2.883919 ESP Fit Center 8855 is at -1.810056 3.908317 2.883919 ESP Fit Center 8856 is at -1.879564 3.502946 2.883919 ESP Fit Center 8857 is at -1.879564 3.091659 2.883919 ESP Fit Center 8858 is at -1.810056 2.686288 2.883919 ESP Fit Center 8859 is at -1.673040 2.298495 2.883919 ESP Fit Center 8860 is at 2.926563 2.887497 2.883919 ESP Fit Center 8861 is at 3.143018 3.297302 2.506874 ESP Fit Center 8862 is at 3.110928 3.705041 2.506874 ESP Fit Center 8863 is at 3.015449 4.102739 2.506874 ESP Fit Center 8864 is at 2.858932 4.480604 2.506874 ESP Fit Center 8865 is at 2.645231 4.829333 2.506874 ESP Fit Center 8866 is at 2.379607 5.140338 2.506874 ESP Fit Center 8867 is at 2.068602 5.405962 2.506874 ESP Fit Center 8868 is at 1.719873 5.619663 2.506874 ESP Fit Center 8869 is at 1.342008 5.776180 2.506874 ESP Fit Center 8870 is at 0.944309 5.871659 2.506874 ESP Fit Center 8871 is at 0.536571 5.903749 2.506874 ESP Fit Center 8872 is at 0.128833 5.871659 2.506874 ESP Fit Center 8873 is at -0.268865 5.776180 2.506874 ESP Fit Center 8874 is at -0.646731 5.619663 2.506874 ESP Fit Center 8875 is at -0.995459 5.405962 2.506874 ESP Fit Center 8876 is at -1.306465 5.140338 2.506874 ESP Fit Center 8877 is at -1.572088 4.829333 2.506874 ESP Fit Center 8878 is at -1.785789 4.480604 2.506874 ESP Fit Center 8879 is at -1.942307 4.102739 2.506874 ESP Fit Center 8880 is at -2.037785 3.705041 2.506874 ESP Fit Center 8881 is at -2.069875 3.297302 2.506874 ESP Fit Center 8882 is at 3.139151 4.120939 2.106977 ESP Fit Center 8883 is at 2.982923 4.508568 2.106977 ESP Fit Center 8884 is at 2.769353 4.867806 2.106977 ESP Fit Center 8885 is at 2.503450 5.190233 2.106977 ESP Fit Center 8886 is at 2.191444 5.468291 2.106977 ESP Fit Center 8887 is at 1.840650 5.695464 2.106977 ESP Fit Center 8888 is at 1.459289 5.866425 2.106977 ESP Fit Center 8889 is at 1.056301 5.977168 2.106977 ESP Fit Center 8890 is at 0.641130 6.025097 2.106977 ESP Fit Center 8891 is at 0.223509 6.009090 2.106977 ESP Fit Center 8892 is at -0.186775 5.929520 2.106977 ESP Fit Center 8893 is at -0.580103 5.788253 2.106977 ESP Fit Center 8894 is at -0.947258 5.588601 2.106977 ESP Fit Center 8895 is at -1.279633 5.335242 2.106977 ESP Fit Center 8896 is at -1.569438 5.034116 2.106977 ESP Fit Center 8897 is at -1.809880 4.692280 2.106977 ESP Fit Center 8898 is at -1.995323 4.317748 2.106977 ESP Fit Center 8899 is at -2.121421 3.919297 2.106977 ESP Fit Center 8900 is at 2.843571 4.870188 1.693163 ESP Fit Center 8901 is at 2.583377 5.196461 1.693163 ESP Fit Center 8902 is at 2.277461 5.480309 1.693163 ESP Fit Center 8903 is at 1.932657 5.715393 1.693163 ESP Fit Center 8904 is at 1.556666 5.896461 1.693163 ESP Fit Center 8905 is at 1.157888 6.019468 1.693163 ESP Fit Center 8906 is at 0.745231 6.081666 1.693163 ESP Fit Center 8907 is at 0.327912 6.081666 1.693163 ESP Fit Center 8908 is at -0.084745 6.019468 1.693163 ESP Fit Center 8909 is at -0.483523 5.896461 1.693163 ESP Fit Center 8910 is at -0.859514 5.715393 1.693163 ESP Fit Center 8911 is at -1.204318 5.480309 1.693163 ESP Fit Center 8912 is at -1.510234 5.196461 1.693163 ESP Fit Center 8913 is at -1.770428 4.870188 1.693163 ESP Fit Center 8914 is at -1.979087 4.508780 1.693163 ESP Fit Center 8915 is at 2.277461 5.480309 1.274675 ESP Fit Center 8916 is at 1.932657 5.715393 1.274675 ESP Fit Center 8917 is at 1.556666 5.896461 1.274675 ESP Fit Center 8918 is at 1.157888 6.019468 1.274675 ESP Fit Center 8919 is at 0.745231 6.081666 1.274675 ESP Fit Center 8920 is at 0.327912 6.081666 1.274675 ESP Fit Center 8921 is at -0.084745 6.019468 1.274675 ESP Fit Center 8922 is at -0.483523 5.896461 1.274675 ESP Fit Center 8923 is at -0.859514 5.715393 1.274675 ESP Fit Center 8924 is at -1.204318 5.480309 1.274675 ESP Fit Center 8925 is at -1.510234 5.196461 1.274675 ESP Fit Center 8926 is at -1.770428 4.870188 1.274675 ESP Fit Center 8927 is at 1.459289 5.866425 0.860860 ESP Fit Center 8928 is at 1.056301 5.977168 0.860860 ESP Fit Center 8929 is at 0.641130 6.025097 0.860860 ESP Fit Center 8930 is at 0.223509 6.009090 0.860860 ESP Fit Center 8931 is at -0.186775 5.929520 0.860860 ESP Fit Center 8932 is at -0.580103 5.788253 0.860860 ESP Fit Center 8933 is at -0.947258 5.588601 0.860860 ESP Fit Center 8934 is at -0.993729 0.119072 3.354066 ESP Fit Center 8935 is at -0.585229 0.119072 3.326124 ESP Fit Center 8936 is at -0.789479 0.472844 3.326124 ESP Fit Center 8937 is at -1.197979 0.472844 3.326124 ESP Fit Center 8938 is at -1.402229 0.119072 3.326124 ESP Fit Center 8939 is at -1.197979 -0.234699 3.326124 ESP Fit Center 8940 is at -0.789479 -0.234699 3.326124 ESP Fit Center 8941 is at -0.184339 0.119072 3.242818 ESP Fit Center 8942 is at -0.292777 0.523767 3.242818 ESP Fit Center 8943 is at -0.589034 0.820025 3.242818 ESP Fit Center 8944 is at -0.993729 0.928463 3.242818 ESP Fit Center 8945 is at -1.398425 0.820025 3.242818 ESP Fit Center 8946 is at -1.694682 0.523767 3.242818 ESP Fit Center 8947 is at -1.803120 0.119072 3.242818 ESP Fit Center 8948 is at -1.694682 -0.285623 3.242818 ESP Fit Center 8949 is at -1.398425 -0.581880 3.242818 ESP Fit Center 8950 is at -0.993729 -0.690318 3.242818 ESP Fit Center 8951 is at -0.589034 -0.581880 3.242818 ESP Fit Center 8952 is at -0.292777 -0.285623 3.242818 ESP Fit Center 8953 is at 0.201474 0.119072 3.105700 ESP Fit Center 8954 is at 0.129394 0.527856 3.105700 ESP Fit Center 8955 is at -0.786185 1.296118 3.105700 ESP Fit Center 8956 is at -1.201274 1.296118 3.105700 ESP Fit Center 8957 is at -1.591331 1.154149 3.105700 ESP Fit Center 8958 is at -1.909308 0.887334 3.105700 ESP Fit Center 8959 is at -2.116853 0.527856 3.105700 ESP Fit Center 8960 is at -1.201274 -1.057973 3.105700 ESP Fit Center 8961 is at -0.786185 -1.057973 3.105700 ESP Fit Center 8962 is at -0.396128 -0.916004 3.105700 ESP Fit Center 8963 is at -0.078151 -0.649190 3.105700 ESP Fit Center 8964 is at 0.129394 -0.289711 3.105700 ESP Fit Center 8965 is at -1.892631 1.392526 2.917325 ESP Fit Center 8966 is at -2.202871 1.102782 2.917325 ESP Fit Center 8967 is at -2.423434 0.740081 2.917325 ESP Fit Center 8968 is at -0.676592 -1.407077 2.917325 ESP Fit Center 8969 is at -0.276602 -1.264920 2.917325 ESP Fit Center 8970 is at -2.368230 1.421069 2.681200 ESP Fit Center 8971 is at -2.615986 1.095152 2.681200 ESP Fit Center 8972 is at -0.487228 -1.705182 -1.973068 ESP Fit Center 8973 is at -0.676592 -1.407077 -2.209192 ESP Fit Center 8974 is at -0.786185 -1.057973 -2.397568 ESP Fit Center 8975 is at -0.396128 -0.916004 -2.397568 ESP Fit Center 8976 is at -0.993729 -0.690318 -2.534686 ESP Fit Center 8977 is at -0.589034 -0.581880 -2.534686 ESP Fit Center 8978 is at -0.292777 -0.285623 -2.534686 ESP Fit Center 8979 is at -1.402229 0.119072 -2.617992 ESP Fit Center 8980 is at -1.197979 -0.234699 -2.617992 ESP Fit Center 8981 is at -0.789479 -0.234699 -2.617992 ESP Fit Center 8982 is at -0.993729 0.119072 -2.645934 ESP Fit Center 8983 is at -2.393460 -0.663645 3.227819 ESP Fit Center 8984 is at -1.984960 -0.663645 3.199877 ESP Fit Center 8985 is at -2.189210 -0.309873 3.199877 ESP Fit Center 8986 is at -2.597710 -0.309873 3.199877 ESP Fit Center 8987 is at -2.801960 -0.663645 3.199877 ESP Fit Center 8988 is at -2.393460 0.145746 3.116571 ESP Fit Center 8989 is at -2.798155 0.037308 3.116571 ESP Fit Center 8990 is at -3.094412 -0.258950 3.116571 ESP Fit Center 8991 is at -3.202850 -0.663645 3.116571 ESP Fit Center 8992 is at -2.601004 0.513401 2.979453 ESP Fit Center 8993 is at -2.991061 0.371432 2.979453 ESP Fit Center 8994 is at -3.309038 0.104617 2.979453 ESP Fit Center 8995 is at -3.516583 -0.254861 2.979453 ESP Fit Center 8996 is at -2.915454 0.805106 2.791077 ESP Fit Center 8997 is at -3.292361 0.609809 2.791077 ESP Fit Center 8998 is at -3.602601 0.320065 2.791077 ESP Fit Center 8999 is at -3.823164 -0.042636 2.791077 ESP Fit Center 9000 is at -1.167787 -2.106619 -2.099315 ESP Fit Center 9001 is at -0.886245 -1.809399 -2.099315 ESP Fit Center 9002 is at -1.676332 -2.047637 -2.335439 ESP Fit Center 9003 is at -1.329529 -1.802837 -2.335439 ESP Fit Center 9004 is at -1.061632 -1.473547 -2.335439 ESP Fit Center 9005 is at -2.185915 -1.840690 -2.523815 ESP Fit Center 9006 is at -1.795858 -1.698721 -2.523815 ESP Fit Center 9007 is at -1.477881 -1.431907 -2.523815 ESP Fit Center 9008 is at -1.270336 -1.072428 -2.523815 ESP Fit Center 9009 is at -1.584069 -0.663645 -2.660933 ESP Fit Center 9010 is at -1.692507 -0.258950 -2.660933 ESP Fit Center 9011 is at -2.393460 -1.473035 -2.660933 ESP Fit Center 9012 is at -1.988764 -1.364597 -2.660933 ESP Fit Center 9013 is at -1.692507 -1.068340 -2.660933 ESP Fit Center 9014 is at -1.984960 -0.663645 -2.744239 ESP Fit Center 9015 is at -2.189210 -1.017416 -2.744239 ESP Fit Center 9016 is at -3.641403 0.414274 2.772082 ESP Fit Center 9017 is at -3.845652 0.060503 2.772082 ESP Fit Center 9018 is at -3.437153 0.869893 2.688776 ESP Fit Center 9019 is at -3.841848 0.761455 2.688776 ESP Fit Center 9020 is at -4.138105 0.465198 2.688776 ESP Fit Center 9021 is at -4.246543 0.060503 2.688776 ESP Fit Center 9022 is at -3.229608 1.237548 2.551658 ESP Fit Center 9023 is at -3.644697 1.237548 2.551658 ESP Fit Center 9024 is at -4.034754 1.095579 2.551658 ESP Fit Center 9025 is at -4.352731 0.828764 2.551658 ESP Fit Center 9026 is at -4.336054 1.333956 2.363282 ESP Fit Center 9027 is at -1.878401 0.060503 -2.763234 ESP Fit Center 9028 is at -2.373222 -1.078689 -2.763234 ESP Fit Center 9029 is at -2.105325 -0.749400 -2.763234 ESP Fit Center 9030 is at -1.936203 -0.360044 -2.763234 ESP Fit Center 9031 is at -2.241949 0.060503 -2.951610 ESP Fit Center 9032 is at -2.839551 -0.974574 -2.951610 ESP Fit Center 9033 is at -2.521574 -0.707759 -2.951610 ESP Fit Center 9034 is at -2.314029 -0.348281 -2.951610 ESP Fit Center 9035 is at -2.627762 0.060503 -3.088728 ESP Fit Center 9036 is at -3.437153 -0.748888 -3.088728 ESP Fit Center 9037 is at -3.032457 -0.640450 -3.088728 ESP Fit Center 9038 is at -2.736200 -0.344193 -3.088728 ESP Fit Center 9039 is at -3.028653 0.060503 -3.172034 ESP Fit Center 9040 is at -3.845652 0.060503 -3.172034 ESP Fit Center 9041 is at -3.641403 -0.293269 -3.172034 ESP Fit Center 9042 is at -3.232903 -0.293269 -3.172034 ESP Fit Center 9043 is at -3.437153 0.060503 -3.199976 ESP Fit Center 9044 is at -3.280912 1.508021 2.490971 ESP Fit Center 9045 is at -2.872412 1.508021 2.463029 ESP Fit Center 9046 is at -3.076662 1.861792 2.463029 ESP Fit Center 9047 is at -3.485162 1.861792 2.463029 ESP Fit Center 9048 is at -3.689412 1.508021 2.463029 ESP Fit Center 9049 is at -3.280912 2.317411 2.379723 ESP Fit Center 9050 is at -3.685607 2.208974 2.379723 ESP Fit Center 9051 is at -3.981865 1.912716 2.379723 ESP Fit Center 9052 is at -4.090302 1.508021 2.379723 ESP Fit Center 9053 is at -3.488457 2.685067 2.242605 ESP Fit Center 9054 is at -3.878514 2.543098 2.242605 ESP Fit Center 9055 is at -4.196491 2.276283 2.242605 ESP Fit Center 9056 is at -4.404036 1.916805 2.242605 ESP Fit Center 9057 is at -4.476115 1.508021 2.242605 ESP Fit Center 9058 is at -3.802906 2.976772 2.054229 ESP Fit Center 9059 is at -4.179814 2.781474 2.054229 ESP Fit Center 9060 is at -4.490054 2.491731 2.054229 ESP Fit Center 9061 is at -4.710617 2.129030 2.054229 ESP Fit Center 9062 is at -4.825146 1.720271 2.054229 ESP Fit Center 9063 is at -3.981681 3.266819 1.818105 ESP Fit Center 9064 is at -4.343387 3.075055 1.818105 ESP Fit Center 9065 is at -4.655413 2.810018 1.818105 ESP Fit Center 9066 is at -4.903169 2.484101 1.818105 ESP Fit Center 9067 is at -5.075070 2.112543 1.818105 ESP Fit Center 9068 is at -3.998011 3.579943 1.538630 ESP Fit Center 9069 is at -4.377166 3.406789 1.538630 ESP Fit Center 9070 is at -4.716699 3.165008 1.538630 ESP Fit Center 9071 is at -5.004340 2.863340 1.538630 ESP Fit Center 9072 is at -5.229691 2.512686 1.538630 ESP Fit Center 9073 is at -5.384608 2.125722 1.538630 ESP Fit Center 9074 is at -3.998594 3.851499 1.221012 ESP Fit Center 9075 is at -4.384321 3.696502 1.221012 ESP Fit Center 9076 is at -4.738304 3.478546 1.221012 ESP Fit Center 9077 is at -5.050361 3.203901 1.221012 ESP Fit Center 9078 is at -5.311514 2.880469 1.221012 ESP Fit Center 9079 is at -5.514251 2.517554 1.221012 ESP Fit Center 9080 is at -5.652738 2.125597 1.221012 ESP Fit Center 9081 is at -4.104027 4.041308 0.871166 ESP Fit Center 9082 is at -4.490186 3.881356 0.871166 ESP Fit Center 9083 is at -4.846570 3.662964 0.871166 ESP Fit Center 9084 is at -5.814199 2.331136 0.871166 ESP Fit Center 9085 is at -4.193625 4.183401 0.495610 ESP Fit Center 9086 is at -4.573437 4.021998 0.495610 ESP Fit Center 9087 is at -3.592939 3.678212 -2.556688 ESP Fit Center 9088 is at -3.587208 3.376344 -2.836163 ESP Fit Center 9089 is at -1.773698 0.362267 -2.836163 ESP Fit Center 9090 is at -3.387285 3.063139 -3.072287 ESP Fit Center 9091 is at -3.802906 2.976772 -3.072287 ESP Fit Center 9092 is at -2.563785 0.124028 -3.072287 ESP Fit Center 9093 is at -2.216981 0.368829 -3.072287 ESP Fit Center 9094 is at -1.949084 0.698119 -3.072287 ESP Fit Center 9095 is at -3.073367 2.685067 -3.260663 ESP Fit Center 9096 is at -3.488457 2.685067 -3.260663 ESP Fit Center 9097 is at -3.878514 2.543098 -3.260663 ESP Fit Center 9098 is at -4.196491 2.276283 -3.260663 ESP Fit Center 9099 is at -4.404036 1.916805 -3.260663 ESP Fit Center 9100 is at -4.476115 1.508021 -3.260663 ESP Fit Center 9101 is at -4.404036 1.099238 -3.260663 ESP Fit Center 9102 is at -4.196491 0.739759 -3.260663 ESP Fit Center 9103 is at -3.878514 0.472945 -3.260663 ESP Fit Center 9104 is at -3.488457 0.330976 -3.260663 ESP Fit Center 9105 is at -3.073367 0.330976 -3.260663 ESP Fit Center 9106 is at -2.683310 0.472945 -3.260663 ESP Fit Center 9107 is at -2.365333 0.739759 -3.260663 ESP Fit Center 9108 is at -2.157788 1.099238 -3.260663 ESP Fit Center 9109 is at -2.471522 1.508021 -3.397781 ESP Fit Center 9110 is at -2.579960 1.912716 -3.397781 ESP Fit Center 9111 is at -2.876217 2.208974 -3.397781 ESP Fit Center 9112 is at -3.280912 2.317411 -3.397781 ESP Fit Center 9113 is at -3.685607 2.208974 -3.397781 ESP Fit Center 9114 is at 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ESP Fit Center 9297 is at -4.538586 2.776734 -3.086286 ESP Fit Center 9298 is at -4.839037 2.476282 -3.086286 ESP Fit Center 9299 is at -4.949010 2.065858 -3.086286 ESP Fit Center 9300 is at -4.839037 1.655434 -3.086286 ESP Fit Center 9301 is at -4.336539 2.426779 -3.194562 ESP Fit Center 9302 is at -4.544917 2.065858 -3.194562 ESP Fit Center 9303 is at -2.147648 4.717747 1.212030 ESP Fit Center 9304 is at -2.558986 4.632269 1.212030 ESP Fit Center 9305 is at -1.723118 4.989228 0.916214 ESP Fit Center 9306 is at -2.149271 5.014049 0.916214 ESP Fit Center 9307 is at -2.569661 4.939923 0.916214 ESP Fit Center 9308 is at -2.961624 4.770846 0.916214 ESP Fit Center 9309 is at -1.727634 5.233146 0.573524 ESP Fit Center 9310 is at -2.147643 5.254446 0.573524 ESP Fit Center 9311 is at -2.563342 5.190763 0.573524 ESP Fit Center 9312 is at -2.957713 5.044704 0.573524 ESP Fit Center 9313 is at -3.314609 4.822249 0.573524 ESP Fit Center 9314 is at -1.935061 5.431361 0.194372 ESP Fit Center 9315 is 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ESP Fit Center 9370 is at -6.275497 1.994590 0.268933 ESP Fit Center 9371 is at -6.615224 1.765441 0.268933 ESP Fit Center 9372 is at -7.736968 -0.754038 0.268933 ESP Fit Center 9373 is at -6.649550 1.809376 -0.136708 ESP Fit Center 9374 is at -6.959860 1.529971 -0.136708 ESP Fit Center 9375 is at -7.228264 1.210099 -0.136708 ESP Fit Center 9376 is at -7.449539 0.855986 -0.136708 ESP Fit Center 9377 is at -7.619377 0.474523 -0.136708 ESP Fit Center 9378 is at -7.734473 0.073135 -0.136708 ESP Fit Center 9379 is at -7.792586 -0.340364 -0.136708 ESP Fit Center 9380 is at -7.792586 -0.757927 -0.136708 ESP Fit Center 9381 is at -7.619377 0.474523 -0.546162 ESP Fit Center 9382 is at -7.734473 0.073135 -0.546162 ESP Fit Center 9383 is at -7.792586 -0.340364 -0.546162 ESP Fit Center 9384 is at -7.792586 -0.757927 -0.546162 ESP Fit Center 9385 is at -7.736968 -0.344253 -0.951803 ESP Fit Center 9386 is at -7.736968 -0.754038 -0.951803 ESP Fit Center 9387 is at -3.997481 -0.549146 -3.230187 ESP 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Center 9586 is at -6.558625 -1.265505 2.412347 ESP Fit Center 9587 is at -5.042689 1.518644 2.116531 ESP Fit Center 9588 is at -5.468842 1.543465 2.116531 ESP Fit Center 9589 is at -5.889232 1.469339 2.116531 ESP Fit Center 9590 is at -6.281196 1.300262 2.116531 ESP Fit Center 9591 is at -6.623603 1.045350 2.116531 ESP Fit Center 9592 is at -6.897993 0.718344 2.116531 ESP Fit Center 9593 is at -7.089574 0.336875 2.116531 ESP Fit Center 9594 is at -7.188018 -0.078494 2.116531 ESP Fit Center 9595 is at -7.188018 -0.505369 2.116531 ESP Fit Center 9596 is at -7.089574 -0.920738 2.116531 ESP Fit Center 9597 is at -6.897993 -1.302207 2.116531 ESP Fit Center 9598 is at -5.467215 1.783862 1.773840 ESP Fit Center 9599 is at -5.882914 1.720179 1.773840 ESP Fit Center 9600 is at -6.277285 1.574120 1.773840 ESP Fit Center 9601 is at -6.634181 1.351665 1.773840 ESP Fit Center 9602 is at -6.938992 1.061921 1.773840 ESP Fit Center 9603 is at -7.179238 0.716750 1.773840 ESP Fit Center 9604 is at 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9641 is at -7.725481 -0.708687 0.573840 ESP Fit Center 9642 is at -7.617205 -1.112780 0.573840 ESP Fit Center 9643 is at -7.274086 1.097322 0.157085 ESP Fit Center 9644 is at -7.491418 0.733569 0.157085 ESP Fit Center 9645 is at -7.640306 0.336857 0.157085 ESP Fit Center 9646 is at -6.640601 1.899269 -0.765470 ESP Fit Center 9647 is at -6.971888 1.635077 -0.765470 ESP Fit Center 9648 is at -7.250678 1.315976 -0.765470 ESP Fit Center 9649 is at -7.468010 0.952224 -0.765470 ESP Fit Center 9650 is at -7.616898 0.555511 -0.765470 ESP Fit Center 9651 is at -6.538535 2.005184 -1.182226 ESP Fit Center 9652 is at -6.881225 1.765230 -1.182226 ESP Fit Center 9653 is at -7.177042 1.469413 -1.182226 ESP Fit Center 9654 is at -7.416996 1.126723 -1.182226 ESP Fit Center 9655 is at -7.593797 0.747571 -1.182226 ESP Fit Center 9656 is at -7.702074 0.343479 -1.182226 ESP Fit Center 9657 is at -7.738535 -0.073277 -1.182226 ESP Fit Center 9658 is at -7.702074 -0.490033 -1.182226 ESP Fit Center 9659 is at 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ESP Fit Center 9839 is at -7.244863 -3.064725 -2.320600 ESP Fit Center 9840 is at -7.026572 -3.423689 -2.320600 ESP Fit Center 9841 is at -6.719529 -3.710447 -2.320600 ESP Fit Center 9842 is at -6.346505 -3.903732 -2.320600 ESP Fit Center 9843 is at -6.957521 -2.039692 -2.560554 ESP Fit Center 9844 is at -7.029890 -2.450116 -2.560554 ESP Fit Center 9845 is at -6.957521 -2.860540 -2.560554 ESP Fit Center 9846 is at -6.749143 -3.221461 -2.560554 ESP Fit Center 9847 is at -4.751574 -4.714626 2.763883 ESP Fit Center 9848 is at -4.359952 -4.857165 2.763883 ESP Fit Center 9849 is at -3.943196 -4.857165 2.763883 ESP Fit Center 9850 is at -5.348256 -4.648969 2.523929 ESP Fit Center 9851 is at -5.041213 -4.935727 2.523929 ESP Fit Center 9852 is at -4.668190 -5.129013 2.523929 ESP Fit Center 9853 is at -4.256851 -5.214490 2.523929 ESP Fit Center 9854 is at -3.837705 -5.185819 2.523929 ESP Fit Center 9855 is at -3.441836 -5.045128 2.523929 ESP Fit Center 9856 is at -3.098606 -4.802849 2.523929 ESP Fit Center 9857 is at -5.687624 -4.685672 2.228113 ESP Fit Center 9858 is at -5.413234 -5.012677 2.228113 ESP Fit Center 9859 is at -5.070827 -5.267589 2.228113 ESP Fit Center 9860 is at -4.678864 -5.436666 2.228113 ESP Fit Center 9861 is at -4.258474 -5.510792 2.228113 ESP Fit Center 9862 is at -3.832321 -5.485971 2.228113 ESP Fit Center 9863 is at -3.423379 -5.363542 2.228113 ESP Fit Center 9864 is at -3.053694 -5.150105 2.228113 ESP Fit Center 9865 is at -2.743196 -4.857165 2.228113 ESP Fit Center 9866 is at -5.968869 -4.684077 1.885422 ESP Fit Center 9867 is at -5.728623 -5.029248 1.885422 ESP Fit Center 9868 is at -5.423813 -5.318992 1.885422 ESP Fit Center 9869 is at -5.066916 -5.541448 1.885422 ESP Fit Center 9870 is at -4.672546 -5.687506 1.885422 ESP Fit Center 9871 is at -4.256846 -5.751189 1.885422 ESP Fit Center 9872 is at -3.836837 -5.729889 1.885422 ESP Fit Center 9873 is at -3.429714 -5.624477 1.885422 ESP Fit Center 9874 is at -3.052143 -5.439270 1.885422 ESP Fit 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is at -2.870743 -2.665415 3.630245 ESP Fit Center 9966 is at -2.760770 -3.075839 3.630245 ESP Fit Center 9967 is at -2.460319 -3.376290 3.630245 ESP Fit Center 9968 is at -2.049894 -3.486263 3.630245 ESP Fit Center 9969 is at -1.639470 -3.376290 3.630245 ESP Fit Center 9970 is at -1.339019 -3.075839 3.630245 ESP Fit Center 9971 is at -0.849894 -2.665415 3.453444 ESP Fit Center 9972 is at -0.922263 -2.254991 3.453444 ESP Fit Center 9973 is at -1.130641 -1.894070 3.453444 ESP Fit Center 9974 is at -1.449894 -1.626184 3.453444 ESP Fit Center 9975 is at -1.841517 -1.483646 3.453444 ESP Fit Center 9976 is at -2.258272 -1.483646 3.453444 ESP Fit Center 9977 is at -2.969148 -3.436760 3.453444 ESP Fit Center 9978 is at -2.649894 -3.704645 3.453444 ESP Fit Center 9979 is at -2.258272 -3.847184 3.453444 ESP Fit Center 9980 is at -1.841517 -3.847184 3.453444 ESP Fit Center 9981 is at -1.449894 -3.704645 3.453444 ESP Fit Center 9982 is at -1.130641 -3.436760 3.453444 ESP Fit Center 9983 is at 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-1.483646 2.917673 ESP Fit Center **** is at -2.577184 -4.426685 2.917673 ESP Fit Center **** is at -2.156794 -4.500811 2.917673 ESP Fit Center **** is at -1.730641 -4.475990 2.917673 ESP Fit Center **** is at -1.321699 -4.353561 2.917673 ESP Fit Center **** is at -0.952014 -4.140124 2.917673 ESP Fit Center **** is at -0.641517 -3.847184 2.917673 ESP Fit Center **** is at -0.406945 -3.490535 2.917673 ESP Fit Center **** is at -0.260945 -3.089404 2.917673 ESP Fit Center **** is at 0.028567 -2.665415 2.574983 ESP Fit Center **** is at -0.013980 -2.247024 2.574983 ESP Fit Center **** is at -2.570866 -4.677525 2.574983 ESP Fit Center **** is at -2.155167 -4.741208 2.574983 ESP Fit Center **** is at -1.735158 -4.719908 2.574983 ESP Fit Center **** is at -1.328034 -4.614496 2.574983 ESP Fit Center **** is at -0.950463 -4.429289 2.574983 ESP Fit Center **** is at -0.617904 -4.171868 2.574983 ESP Fit Center **** is at -0.343970 -3.852774 2.574983 ESP Fit Center **** is at -0.139876 -3.485068 2.574983 ESP Fit Center **** is at -0.013980 -3.083806 2.574983 ESP Fit Center **** is at 0.205368 -2.665415 2.195831 ESP Fit Center **** is at 0.164612 -2.238604 2.195831 ESP Fit Center **** is at -2.370852 -4.897722 2.195831 ESP Fit Center **** is at -1.942585 -4.918123 2.195831 ESP Fit Center **** is at -1.518196 -4.857105 2.195831 ESP Fit Center **** is at -1.113025 -4.716874 2.195831 ESP Fit Center **** is at -0.741714 -4.502497 2.195831 ESP Fit Center **** is at -0.417684 -4.221724 2.195831 ESP Fit Center **** is at -0.152647 -3.884702 2.195831 ESP Fit Center **** is at 0.043819 -3.503611 2.195831 ESP Fit Center **** is at 0.164612 -3.092226 2.195831 ESP Fit Center **** is at 0.313644 -2.665415 1.791738 ESP Fit Center **** is at -2.155934 -5.026574 1.791738 ESP Fit Center **** is at -1.732629 -5.007563 1.791738 ESP Fit Center **** is at -1.319521 -4.913274 1.791738 ESP Fit Center **** is at -0.929888 -4.746736 1.791738 ESP Fit Center **** is at -0.576252 -4.513304 1.791738 ESP Fit Center **** is at -0.269981 -4.220478 1.791738 ESP Fit Center **** is at -0.020918 -3.877672 1.791738 ESP Fit Center **** is at 0.162933 -3.495903 1.791738 ESP Fit Center **** is at 0.275661 -3.087441 1.791738 ESP Fit Center **** is at 0.350106 -2.665415 1.374983 ESP Fit Center **** is at -1.633139 -5.028953 1.374983 ESP Fit Center **** is at -1.229046 -4.920677 1.374983 ESP Fit Center **** is at -0.849894 -4.743876 1.374983 ESP Fit Center **** is at -0.507204 -4.503922 1.374983 ESP Fit Center **** is at -0.211388 -4.208105 1.374983 ESP Fit Center **** is at 0.028567 -3.865415 1.374983 ESP Fit Center **** is at 0.205368 -3.486263 1.374983 ESP Fit Center **** is at 0.313644 -3.082170 1.374983 ESP Fit Center **** is at -0.929888 -4.746736 0.958227 ESP Fit Center **** is at -0.576252 -4.513304 0.958227 ESP Fit Center **** is at -0.269981 -4.220478 0.958227 ESP Fit Center **** is at -0.020918 -3.877672 0.958227 ESP Fit Center **** is at 0.162933 -3.495903 0.958227 ESP Fit Center **** is at 0.275661 -3.087441 0.958227 ESP Fit Center **** is at -4.391260 -4.760250 -1.817336 ESP Fit Center **** is at -3.967955 -4.741239 -1.817336 ESP Fit Center **** is at -3.554847 -4.646950 -1.817336 ESP Fit Center **** is at -3.165213 -4.480413 -1.817336 ESP Fit Center **** is at -2.811578 -4.246980 -1.817336 ESP Fit Center **** is at -5.022844 -4.530316 -2.221428 ESP Fit Center **** is at -4.606178 -4.631398 -2.221428 ESP Fit Center **** is at -4.177911 -4.651799 -2.221428 ESP Fit Center **** is at -3.753522 -4.590781 -2.221428 ESP Fit Center **** is at -3.348351 -4.450550 -2.221428 ESP Fit Center **** is at -2.977040 -4.236174 -2.221428 ESP Fit Center **** is at -2.653010 -3.955400 -2.221428 ESP Fit Center **** is at -2.387973 -3.618378 -2.221428 ESP Fit Center **** is at -2.206759 -2.399091 -2.600580 ESP Fit Center **** is at -2.249306 -1.980700 -2.600580 ESP Fit Center **** is at -5.200562 -4.265143 -2.600580 ESP Fit Center **** is at -4.806192 -4.411202 -2.600580 ESP Fit Center **** is at -4.390493 -4.474884 -2.600580 ESP Fit Center **** is at -3.970484 -4.453584 -2.600580 ESP Fit Center **** is at -3.563360 -4.348172 -2.600580 ESP Fit Center **** is at -3.185789 -4.162965 -2.600580 ESP Fit Center **** is at -2.853230 -3.905545 -2.600580 ESP Fit Center **** is at -2.579296 -3.586450 -2.600580 ESP Fit Center **** is at -2.375202 -3.218744 -2.600580 ESP Fit Center **** is at -2.249306 -2.817482 -2.600580 ESP Fit Center **** is at -2.446714 -2.399091 -2.943270 ESP Fit Center **** is at -2.496271 -1.975102 -2.943270 ESP Fit Center **** is at -2.642271 -1.573971 -2.943270 ESP Fit Center **** is at -2.876843 -1.217322 -2.943270 ESP Fit Center **** is at -5.546880 -3.736372 -2.943270 ESP Fit Center **** is at -5.204474 -3.991285 -2.943270 ESP Fit Center **** is at -4.812510 -4.160361 -2.943270 ESP Fit Center **** is at -4.392120 -4.234487 -2.943270 ESP Fit Center **** is at -3.965967 -4.209667 -2.943270 ESP Fit Center **** is at -3.557025 -4.087238 -2.943270 ESP Fit Center **** is at -3.187340 -3.873800 -2.943270 ESP Fit Center **** is at -2.876843 -3.580860 -2.943270 ESP Fit Center **** is at -2.642271 -3.224211 -2.943270 ESP Fit Center **** is at -2.496271 -2.823080 -2.943270 ESP Fit Center **** is at -2.742530 -2.399091 -3.239087 ESP Fit Center **** is at -2.799737 -1.982878 -3.239087 ESP Fit Center **** is at -2.967116 -1.597534 -3.239087 ESP Fit Center **** is at -3.232252 -1.271638 -3.239087 ESP Fit Center **** is at -3.575483 -1.029359 -3.239087 ESP Fit Center **** is at -3.971351 -0.888668 -3.239087 ESP Fit Center **** is at -5.700193 -3.013701 -3.239087 ESP Fit Center **** is at -5.481903 -3.372664 -3.239087 ESP Fit Center **** is at -5.174859 -3.659423 -3.239087 ESP Fit Center **** is at -4.801836 -3.852708 -3.239087 ESP Fit Center **** is at -4.390497 -3.938185 -3.239087 ESP Fit Center **** is at -3.971351 -3.909515 -3.239087 ESP Fit Center **** is at -3.575483 -3.768823 -3.239087 ESP Fit Center **** is at -3.232252 -3.526545 -3.239087 ESP Fit Center **** is at -2.967116 -3.200648 -3.239087 ESP Fit Center **** is at -2.799737 -2.815304 -3.239087 ESP Fit Center **** is at -3.085220 -2.399091 -3.479041 ESP Fit Center **** is at -3.157589 -1.988667 -3.479041 ESP Fit Center **** is at -3.365967 -1.627746 -3.479041 ESP Fit Center **** is at -3.685220 -1.359861 -3.479041 ESP Fit Center **** is at -4.076843 -1.217322 -3.479041 ESP Fit Center **** is at -4.493598 -1.217322 -3.479041 ESP Fit Center **** is at -4.885220 -1.359861 -3.479041 ESP Fit Center **** is at -5.204474 -1.627746 -3.479041 ESP Fit Center **** is at -5.412852 -1.988667 -3.479041 ESP Fit Center **** is at -5.485220 -2.399091 -3.479041 ESP Fit Center **** is at -5.412852 -2.809515 -3.479041 ESP Fit Center **** is at -5.204474 -3.170436 -3.479041 ESP Fit Center **** is at -4.885220 -3.438322 -3.479041 ESP Fit Center **** is at -4.493598 -3.580860 -3.479041 ESP Fit Center **** is at -4.076843 -3.580860 -3.479041 ESP Fit Center **** is at -3.685220 -3.438322 -3.479041 ESP Fit Center **** is at -3.365967 -3.170436 -3.479041 ESP Fit Center **** is at -3.157589 -2.809515 -3.479041 ESP Fit Center **** is at -3.464372 -2.399091 -3.655842 ESP Fit Center **** is at -3.574345 -1.988667 -3.655842 ESP Fit Center **** is at -3.874796 -1.688216 -3.655842 ESP Fit Center **** is at -4.285220 -1.578243 -3.655842 ESP Fit Center **** is at -4.695645 -1.688216 -3.655842 ESP Fit Center **** is at -4.996096 -1.988667 -3.655842 ESP Fit Center **** is at -5.106069 -2.399091 -3.655842 ESP Fit Center **** is at -4.996096 -2.809515 -3.655842 ESP Fit Center **** is at -4.695645 -3.109967 -3.655842 ESP Fit Center **** is at -4.285220 -3.219939 -3.655842 ESP Fit Center **** is at -3.874796 -3.109967 -3.655842 ESP Fit Center **** is at -3.574345 -2.809515 -3.655842 ESP Fit Center **** is at -3.868465 -2.399091 -3.764119 ESP Fit Center **** is at -4.076843 -2.038170 -3.764119 ESP Fit Center **** is at -4.493598 -2.038170 -3.764119 ESP Fit Center **** is at -4.701976 -2.399091 -3.764119 ESP Fit Center **** is at -4.493598 -2.760012 -3.764119 ESP Fit Center **** is at -4.076843 -2.760012 -3.764119 ESP Fit Center **** is at -4.285220 -2.399091 -3.800580 ESP Fit Center **** is at -4.471437 -2.251353 3.933643 ESP Fit Center **** is at -4.054682 -2.251353 3.897182 ESP Fit Center **** is at -4.263060 -1.890432 3.897182 ESP Fit Center **** is at -4.679815 -1.890432 3.897182 ESP Fit Center **** is at -4.888193 -2.251353 3.897182 ESP Fit Center **** is at -4.679815 -2.612274 3.897182 ESP Fit Center **** is at -4.263060 -2.612274 3.897182 ESP Fit Center **** is at -3.650589 -2.251353 3.788906 ESP Fit Center **** is at -3.760562 -1.840929 3.788906 ESP Fit Center **** is at -4.061013 -1.540477 3.788906 ESP Fit Center **** is at -4.471437 -1.430505 3.788906 ESP Fit Center **** is at -4.881862 -1.540477 3.788906 ESP Fit Center **** is at -5.182313 -1.840929 3.788906 ESP Fit Center **** is at -5.292286 -2.251353 3.788906 ESP Fit Center **** is at -5.182313 -2.661777 3.788906 ESP Fit Center **** is at -4.881862 -2.962228 3.788906 ESP Fit Center **** is at -4.471437 -3.072201 3.788906 ESP Fit Center **** is at -4.061013 -2.962228 3.788906 ESP Fit Center **** is at -3.760562 -2.661777 3.788906 ESP Fit Center **** is at -3.271437 -2.251353 3.612104 ESP Fit Center **** is at -3.343806 -1.840929 3.612104 ESP Fit Center **** is at -3.552184 -1.480008 3.612104 ESP Fit Center **** is at -3.871437 -1.212122 3.612104 ESP Fit Center **** is at -4.263060 -1.069584 3.612104 ESP Fit Center **** is at -4.679815 -1.069584 3.612104 ESP Fit Center **** is at -5.071437 -1.212122 3.612104 ESP Fit Center **** is at -5.390691 -1.480008 3.612104 ESP Fit Center **** is at -5.599069 -1.840929 3.612104 ESP Fit Center **** is at -5.671437 -2.251353 3.612104 ESP Fit Center **** is at -5.599069 -2.661777 3.612104 ESP Fit Center **** is at -5.390691 -3.022698 3.612104 ESP Fit Center **** is at -5.071437 -3.290583 3.612104 ESP Fit Center **** is at -4.679815 -3.433122 3.612104 ESP Fit Center **** is at -4.263060 -3.433122 3.612104 ESP Fit Center **** is at -3.871437 -3.290583 3.612104 ESP Fit Center **** is at -3.552184 -3.022698 3.612104 ESP Fit Center **** is at -3.343806 -2.661777 3.612104 ESP Fit Center **** is at -3.418469 -1.123899 3.372150 ESP Fit Center **** is at -3.761700 -0.881621 3.372150 ESP Fit Center **** is at -4.157568 -0.740929 3.372150 ESP Fit Center **** is at -4.576714 -0.712259 3.372150 ESP Fit Center **** is at -4.988053 -0.797736 3.372150 ESP Fit Center **** is at -5.361077 -0.991021 3.372150 ESP Fit Center **** is at -5.668120 -1.277780 3.372150 ESP Fit Center **** is at -5.886410 -1.636743 3.372150 ESP Fit Center **** is at -5.999759 -2.041290 3.372150 ESP Fit Center **** is at -5.999759 -2.461416 3.372150 ESP Fit Center **** is at -5.886410 -2.865962 3.372150 ESP Fit Center **** is at -5.668120 -3.224926 3.372150 ESP Fit Center **** is at -5.361077 -3.511684 3.372150 ESP Fit Center **** is at -4.988053 -3.704970 3.372150 ESP Fit Center **** is at -3.373557 -0.776644 3.076334 ESP Fit Center **** is at -3.743242 -0.563206 3.076334 ESP Fit Center **** is at -4.152184 -0.440777 3.076334 ESP Fit Center **** is at -4.578337 -0.415957 3.076334 ESP Fit Center **** is at -4.998727 -0.490083 3.076334 ESP Fit Center **** is at -5.390691 -0.659159 3.076334 ESP Fit Center **** is at -5.733097 -0.914072 3.076334 ESP Fit Center **** is at -6.007487 -1.241077 3.076334 ESP Fit Center **** is at -6.199069 -1.622547 3.076334 ESP Fit Center **** is at -6.297513 -2.037915 3.076334 ESP Fit Center **** is at -6.297513 -2.464790 3.076334 ESP Fit Center **** is at -6.199069 -2.880159 3.076334 ESP Fit Center **** is at -6.007487 -3.261629 3.076334 ESP Fit Center **** is at -5.733097 -3.588634 3.076334 ESP Fit Center **** is at -4.156701 -0.196860 2.733643 ESP Fit Center **** is at -6.288733 -1.242672 2.733643 ESP Fit Center **** is at -6.454579 -1.629138 2.733643 ESP Fit Center **** is at -6.539234 -2.041078 2.733643 ESP Fit Center **** is at -6.539234 -2.461627 2.733643 ESP Fit Center **** is at -6.454579 -2.873567 2.733643 ESP Fit Center **** is at -6.288733 -3.260034 2.733643 ESP Fit Center **** is at -6.048487 -3.605205 2.733643 ESP Fit Center **** is at -6.635346 -1.615972 2.354492 ESP Fit Center **** is at -6.716488 -2.036977 2.354492 ESP Fit Center **** is at -6.716488 -2.465729 2.354492 ESP Fit Center **** is at -6.635346 -2.886734 2.354492 ESP Fit Center **** is at -6.475995 -3.284774 2.354492 ESP Fit Center **** is at -6.825461 -2.039487 1.950399 ESP Fit Center **** is at -6.825461 -2.463219 1.950399 Entering OneElI... OneElI was handed 2147267561 working-precision words. Calculate electrostatic properties NBasis = 340 MinDer = 0 MaxDer = 0 NGrid = 10228 NMatD = 1 Requested accuracy = 0.1000D-05 PrtBox: NBox= 1 Levels= 1 BoxLen= 28.92 SMaxX= 20.02 Shift= 11.016895 6.945492 4.725827 Box 1 Number 0 centers from 1 to 114: ShPair: Thresh= 1.00D-06 NBox= 1 BxSize= 2.89D+01 RnKept= 1.38D+01 NSMCal= 6555 NSMKep= 2515 PrmmSu-InSpLW: IPartL= 0 NPrtUS= 12 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 11 NThAct= 12. PrSmSu: IncTry= 512 NBBP= 25723420 NTPThr= 100 NPartT= 12 Incr= 512 LDynOK=F GPUOK=F. PrsmSu: NPrtUS= 12 ThrOK=T IAlg=2 LenDen= 0 ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 11. Prism: IPart= 0 DynPar=F LinDyn=F Incr= 512. PRISM was handed 178698681 working-precision words and 2515 shell-pairs PRISM was handed 178698681 working-precision words and 2515 shell-pairs PRISM was handed 178698681 working-precision words and 2515 shell-pairs PRISM was handed 178698681 working-precision words and 2515 shell-pairs PRISM was handed 178698681 working-precision words and 2515 shell-pairs PRISM was handed 178698681 working-precision words and 2515 shell-pairs PRISM was handed 178698681 working-precision words and 2515 shell-pairs PRISM was handed 178698681 working-precision words and 2515 shell-pairs PRISM was handed 178698681 working-precision words and 2515 shell-pairs PRISM was handed 178698681 working-precision words and 2515 shell-pairs PRISM was handed 178698681 working-precision words and 2515 shell-pairs PRISM was handed 178698681 working-precision words and 2515 shell-pairs IPart= 7 NShTot= 2127424 NBatch= 2177 AvBLen= 977.2 PrsmSu-ThDecC: IPartSL= 7 0 NPrtUSL= 12 1 IThBeg= 0 IThEnd= 11 CPU= -1 GPU= -1 NThAct= 12. IPart= 5 NShTot= 2178564 NBatch= 2237 AvBLen= 973.9 PrsmSu-ThDecC: IPartSL= 5 0 NPrtUSL= 12 1 IThBeg= 0 IThEnd= 11 CPU= -1 GPU= -1 NThAct= 11. IPart= 4 NShTot= 2219476 NBatch= 2273 AvBLen= 976.5 PrsmSu-ThDecC: IPartSL= 4 0 NPrtUSL= 12 1 IThBeg= 0 IThEnd= 11 CPU= -1 GPU= -1 NThAct= 10. IPart= 0 NShTot= 2331984 NBatch= 2552 AvBLen= 913.8 PrsmSu-ThDecC: IPartSL= 0 0 NPrtUSL= 12 1 IThBeg= 0 IThEnd= 11 CPU= -1 GPU= -1 NThAct= 9. IPart= 11 NShTot= 1902408 NBatch= 1860 AvBLen= 1022.8 PrsmSu-ThDecC: IPartSL= 11 0 NPrtUSL= 12 1 IThBeg= 0 IThEnd= 11 CPU= -1 GPU= -1 NThAct= 8. IPart= 10 NShTot= 1953548 NBatch= 1937 AvBLen= 1008.5 PrsmSu-ThDecC: IPartSL= 10 0 NPrtUSL= 12 1 IThBeg= 0 IThEnd= 11 CPU= -1 GPU= -1 NThAct= 7. IPart= 9 NShTot= 2004688 NBatch= 1997 AvBLen= 1003.8 PrsmSu-ThDecC: IPartSL= 9 0 NPrtUSL= 12 1 IThBeg= 0 IThEnd= 11 CPU= -1 GPU= -1 NThAct= 6. IPart= 8 NShTot= 2045600 NBatch= 2066 AvBLen= 990.1 PrsmSu-ThDecC: IPartSL= 8 0 NPrtUSL= 12 1 IThBeg= 0 IThEnd= 11 CPU= -1 GPU= -1 NThAct= 5. IPart= 6 NShTot= 2137652 NBatch= 2191 AvBLen= 975.7 PrsmSu-ThDecC: IPartSL= 6 0 NPrtUSL= 12 1 IThBeg= 0 IThEnd= 11 CPU= -1 GPU= -1 NThAct= 4. IPart= 3 NShTot= 2229704 NBatch= 2295 AvBLen= 971.5 PrsmSu-ThDecC: IPartSL= 3 0 NPrtUSL= 12 1 IThBeg= 0 IThEnd= 11 CPU= -1 GPU= -1 NThAct= 3. IPart= 2 NShTot= 2270616 NBatch= 2337 AvBLen= 971.6 PrsmSu-ThDecC: IPartSL= 2 0 NPrtUSL= 12 1 IThBeg= 0 IThEnd= 11 CPU= -1 GPU= -1 NThAct= 2. IPart= 1 NShTot= 2321756 NBatch= 2526 AvBLen= 919.1 PrsmSu-ThDecC: IPartSL= 1 0 NPrtUSL= 12 1 IThBeg= 0 IThEnd= 11 CPU= -1 GPU= -1 NThAct= 1. PrSmSu: NxtVal= 6145. 10192 points will be used for fitting atomic charges Fitting point charges to electrostatic potential Charges from ESP fit, RMS= 0.00221 RRMS= 0.01799: ESP charges: 1 1 C 0.070593 2 H 0.043351 3 H 0.076835 4 H 0.100381 5 O -0.560149 6 P 1.152134 7 N -0.584198 8 O -0.664803 9 O -0.497159 10 C 0.007800 11 H 0.133955 12 H 0.082101 13 H 0.064705 14 S 0.981615 15 C -0.461500 16 O -0.536333 17 O -0.558077 18 C 0.264528 19 C -0.346503 20 C 0.608344 21 C -0.624277 22 C 0.594456 23 H 0.111913 24 H 0.253625 25 H 0.117520 26 C -0.360556 27 C 0.090172 28 N -0.385469 29 C 0.245083 30 H 0.155023 31 H 0.189051 32 H 0.118086 33 H 0.400765 34 H 0.195640 35 H 0.130610 36 H 0.390736 Sum of ESP charges = 1.00000 ESP charges with hydrogens summed into heavy atoms: 1 1 C 0.291160 5 O -0.560149 6 P 1.152134 7 N -0.584198 8 O -0.664803 9 O -0.497159 10 C 0.288561 14 S 0.981615 15 C -0.461500 16 O -0.536333 17 O -0.558077 18 C 0.376442 19 C -0.346503 20 C 0.608344 21 C -0.370652 22 C 0.711975 26 C -0.016481 27 C 0.338868 28 N 0.406033 29 C 0.440722 Charge= 1.00000 Dipole= -36.5462 -20.2972 1.8924 Tot= 41.8472 ----------------------------------------------------------------- Electrostatic Properties (Atomic Units) ----------------------------------------------------------------- Center Electric -------- Electric Field -------- Potential X Y Z ----------------------------------------------------------------- 1 Atom -14.625530 2 Atom -1.062544 3 Atom -1.072567 4 Atom -1.077816 5 Atom -22.239322 6 Atom -53.920977 7 Atom -18.245049 8 Atom -22.341607 9 Atom -22.232125 10 Atom -14.613913 11 Atom -1.065027 12 Atom -1.048990 13 Atom -1.053347 14 Atom -58.906061 15 Atom -14.512290 16 Atom -22.267992 17 Atom -22.286017 18 Atom -14.471981 19 Atom -14.389611 20 Atom -14.426606 21 Atom -14.500338 22 Atom -14.483669 23 Atom -0.892960 24 Atom -0.890858 25 Atom -0.898103 26 Atom -14.458417 27 Atom -14.408053 28 Atom -17.908137 29 Atom -14.310158 30 Atom -0.847058 31 Atom -0.853605 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0.176659 9561 Fit 0.169765 9562 Fit 0.167415 9563 Fit 0.169622 9564 Fit 0.176709 9565 Fit 0.189075 9566 Fit 0.182381 9567 Fit 0.172822 9568 Fit 0.166267 9569 Fit 0.162349 9570 Fit 0.160861 9571 Fit 0.161816 9572 Fit 0.165402 9573 Fit 0.171973 9574 Fit 0.182063 9575 Fit 0.196368 9576 Fit 0.169434 9577 Fit 0.163494 9578 Fit 0.159432 9579 Fit 0.157032 9580 Fit 0.156259 9581 Fit 0.157189 9582 Fit 0.159976 9583 Fit 0.164867 9584 Fit 0.172232 9585 Fit 0.182625 9586 Fit 0.196870 9587 Fit 0.161538 9588 Fit 0.157626 9589 Fit 0.154945 9590 Fit 0.153514 9591 Fit 0.153411 9592 Fit 0.154737 9593 Fit 0.157636 9594 Fit 0.162316 9595 Fit 0.169089 9596 Fit 0.178415 9597 Fit 0.190982 9598 Fit 0.157685 9599 Fit 0.154676 9600 Fit 0.152653 9601 Fit 0.151723 9602 Fit 0.151968 9603 Fit 0.153468 9604 Fit 0.156335 9605 Fit 0.160735 9606 Fit 0.166918 9607 Fit 0.175244 9608 Fit 0.186226 9609 Fit 0.200620 9610 Fit 0.157733 9611 Fit 0.154525 9612 Fit 0.152348 9613 Fit 0.151318 9614 Fit 0.151492 9615 Fit 0.152921 9616 Fit 0.155694 9617 Fit 0.159961 9618 Fit 0.165953 9619 Fit 0.174008 9620 Fit 0.184594 9621 Fit 0.198351 9622 Fit 0.159251 9623 Fit 0.155632 9624 Fit 0.153213 9625 Fit 0.152042 9626 Fit 0.152116 9627 Fit 0.153448 9628 Fit 0.156101 9629 Fit 0.160205 9630 Fit 0.165978 9631 Fit 0.173737 9632 Fit 0.183928 9633 Fit 0.160582 9634 Fit 0.156842 9635 Fit 0.154597 9636 Fit 0.153749 9637 Fit 0.154233 9638 Fit 0.156048 9639 Fit 0.159274 9640 Fit 0.164077 9641 Fit 0.170733 9642 Fit 0.179654 9643 Fit 0.156815 9644 Fit 0.157563 9645 Fit 0.159851 9646 Fit 0.156907 9647 Fit 0.153915 9648 Fit 0.152893 9649 Fit 0.153520 9650 Fit 0.155696 9651 Fit 0.155024 9652 Fit 0.151379 9653 Fit 0.149693 9654 Fit 0.149575 9655 Fit 0.150856 9656 Fit 0.153518 9657 Fit 0.157665 9658 Fit 0.163535 9659 Fit 0.150639 9660 Fit 0.147965 9661 Fit 0.146960 9662 Fit 0.147371 9663 Fit 0.149103 9664 Fit 0.152178 9665 Fit 0.156729 9666 Fit 0.163000 9667 Fit 0.149324 9668 Fit 0.146485 9669 Fit 0.145269 9670 Fit 0.145454 9671 Fit 0.146946 9672 Fit 0.149748 9673 Fit 0.153956 9674 Fit 0.159746 9675 Fit 0.167359 9676 Fit 0.148251 9677 Fit 0.145526 9678 Fit 0.144237 9679 Fit 0.144262 9680 Fit 0.145535 9681 Fit 0.148053 9682 Fit 0.151876 9683 Fit 0.157106 9684 Fit 0.163854 9685 Fit 0.148630 9686 Fit 0.145662 9687 Fit 0.143986 9688 Fit 0.143645 9689 Fit 0.144624 9690 Fit 0.146925 9691 Fit 0.150579 9692 Fit 0.155631 9693 Fit 0.162081 9694 Fit 0.152217 9695 Fit 0.149112 9696 Fit 0.146301 9697 Fit 0.144394 9698 Fit 0.143712 9699 Fit 0.144378 9700 Fit 0.146431 9701 Fit 0.149882 9702 Fit 0.154700 9703 Fit 0.160745 9704 Fit 0.167689 9705 Fit 0.162786 9706 Fit 0.158429 9707 Fit 0.154923 9708 Fit 0.152029 9709 Fit 0.149309 9710 Fit 0.146796 9711 Fit 0.145006 9712 Fit 0.144454 9713 Fit 0.145420 9714 Fit 0.147990 9715 Fit 0.152091 9716 Fit 0.157445 9717 Fit 0.163469 9718 Fit 0.169196 9719 Fit 0.158151 9720 Fit 0.153994 9721 Fit 0.150508 9722 Fit 0.147747 9723 Fit 0.146086 9724 Fit 0.146242 9725 Fit 0.148609 9726 Fit 0.152955 9727 Fit 0.158277 9728 Fit 0.162731 9729 Fit 0.164234 9730 Fit 0.162184 9731 Fit 0.154546 9732 Fit 0.150496 9733 Fit 0.148289 9734 Fit 0.149869 9735 Fit 0.154415 9736 Fit 0.156986 9737 Fit 0.151822 9738 Fit 0.201297 9739 Fit 0.202096 9740 Fit 0.194288 9741 Fit 0.189502 9742 Fit 0.188008 9743 Fit 0.189667 9744 Fit 0.194698 9745 Fit 0.183417 9746 Fit 0.179621 9747 Fit 0.178216 9748 Fit 0.179079 9749 Fit 0.182309 9750 Fit 0.188259 9751 Fit 0.197621 9752 Fit 0.180370 9753 Fit 0.175247 9754 Fit 0.172145 9755 Fit 0.170815 9756 Fit 0.171157 9757 Fit 0.173206 9758 Fit 0.177140 9759 Fit 0.183325 9760 Fit 0.192400 9761 Fit 0.174019 9762 Fit 0.169434 9763 Fit 0.166572 9764 Fit 0.165226 9765 Fit 0.165301 9766 Fit 0.166802 9767 Fit 0.169845 9768 Fit 0.174676 9769 Fit 0.181726 9770 Fit 0.191702 9771 Fit 0.169245 9772 Fit 0.165109 9773 Fit 0.162450 9774 Fit 0.161092 9775 Fit 0.160945 9776 Fit 0.161991 9777 Fit 0.164297 9778 Fit 0.168018 9779 Fit 0.173423 9780 Fit 0.180939 9781 Fit 0.191232 9782 Fit 0.168651 9783 Fit 0.163939 9784 Fit 0.160696 9785 Fit 0.158715 9786 Fit 0.157866 9787 Fit 0.158085 9788 Fit 0.159376 9789 Fit 0.161806 9790 Fit 0.165517 9791 Fit 0.170738 9792 Fit 0.177815 9793 Fit 0.187238 9794 Fit 0.170482 9795 Fit 0.164628 9796 Fit 0.160486 9797 Fit 0.157753 9798 Fit 0.156233 9799 Fit 0.155810 9800 Fit 0.156440 9801 Fit 0.158143 9802 Fit 0.161002 9803 Fit 0.165169 9804 Fit 0.170875 9805 Fit 0.178434 9806 Fit 0.164425 9807 Fit 0.159893 9808 Fit 0.156912 9809 Fit 0.155236 9810 Fit 0.154722 9811 Fit 0.155311 9812 Fit 0.157008 9813 Fit 0.159887 9814 Fit 0.164081 9815 Fit 0.169785 9816 Fit 0.177240 9817 Fit 0.165020 9818 Fit 0.160150 9819 Fit 0.156948 9820 Fit 0.155131 9821 Fit 0.154538 9822 Fit 0.155092 9823 Fit 0.156786 9824 Fit 0.159677 9825 Fit 0.163872 9826 Fit 0.169519 9827 Fit 0.167397 9828 Fit 0.161662 9829 Fit 0.157941 9830 Fit 0.155882 9831 Fit 0.155278 9832 Fit 0.156032 9833 Fit 0.158133 9834 Fit 0.161637 9835 Fit 0.166651 9836 Fit 0.164095 9837 Fit 0.159853 9838 Fit 0.157576 9839 Fit 0.157038 9840 Fit 0.158128 9841 Fit 0.160832 9842 Fit 0.165205 9843 Fit 0.165050 9844 Fit 0.161276 9845 Fit 0.159904 9846 Fit 0.160772 9847 Fit 0.195814 9848 Fit 0.194074 9849 Fit 0.195169 9850 Fit 0.196285 9851 Fit 0.191760 9852 Fit 0.189332 9853 Fit 0.188840 9854 Fit 0.190310 9855 Fit 0.193971 9856 Fit 0.200285 9857 Fit 0.195423 9858 Fit 0.190328 9859 Fit 0.187009 9860 Fit 0.185252 9861 Fit 0.184969 9862 Fit 0.186202 9863 Fit 0.189134 9864 Fit 0.194143 9865 Fit 0.201893 9866 Fit 0.195513 9867 Fit 0.190108 9868 Fit 0.186252 9869 Fit 0.183725 9870 Fit 0.182398 9871 Fit 0.182220 9872 Fit 0.183227 9873 Fit 0.185554 9874 Fit 0.189465 9875 Fit 0.195423 9876 Fit 0.195504 9877 Fit 0.189849 9878 Fit 0.185700 9879 Fit 0.182829 9880 Fit 0.181084 9881 Fit 0.180383 9882 Fit 0.180718 9883 Fit 0.182155 9884 Fit 0.184854 9885 Fit 0.189104 9886 Fit 0.195397 9887 Fit 0.196440 9888 Fit 0.190521 9889 Fit 0.186094 9890 Fit 0.182915 9891 Fit 0.180811 9892 Fit 0.179676 9893 Fit 0.179467 9894 Fit 0.180200 9895 Fit 0.181960 9896 Fit 0.184912 9897 Fit 0.189340 9898 Fit 0.195698 9899 Fit 0.194458 9900 Fit 0.189034 9901 Fit 0.185022 9902 Fit 0.182180 9903 Fit 0.180346 9904 Fit 0.179425 9905 Fit 0.179380 9906 Fit 0.180232 9907 Fit 0.182062 9908 Fit 0.185024 9909 Fit 0.189369 9910 Fit 0.198928 9911 Fit 0.192277 9912 Fit 0.187408 9913 Fit 0.183936 9914 Fit 0.181619 9915 Fit 0.180310 9916 Fit 0.179937 9917 Fit 0.180494 9918 Fit 0.182036 9919 Fit 0.184691 9920 Fit 0.188670 9921 Fit 0.193027 9922 Fit 0.188101 9923 Fit 0.184706 9924 Fit 0.182565 9925 Fit 0.181523 9926 Fit 0.181516 9927 Fit 0.182556 9928 Fit 0.184731 9929 Fit 0.188213 9930 Fit 0.193276 9931 Fit 0.194333 9932 Fit 0.189514 9933 Fit 0.186308 9934 Fit 0.184438 9935 Fit 0.183758 9936 Fit 0.184224 9937 Fit 0.185875 9938 Fit 0.188837 9939 Fit 0.193329 9940 Fit 0.194973 9941 Fit 0.190681 9942 Fit 0.188162 9943 Fit 0.187188 9944 Fit 0.187673 9945 Fit 0.189658 9946 Fit 0.193296 9947 Fit 0.193261 9948 Fit 0.191910 9949 Fit 0.192458 9950 Fit 0.194943 9951 Fit 0.198603 9952 Fit 0.170101 9953 Fit 0.161854 9954 Fit 0.166091 9955 Fit 0.175453 9956 Fit 0.180363 9957 Fit 0.174832 9958 Fit 0.165844 9959 Fit 0.155113 9960 Fit 0.157061 9961 Fit 0.162861 9962 Fit 0.171715 9963 Fit 0.182039 9964 Fit 0.190636 9965 Fit 0.193387 9966 Fit 0.189036 9967 Fit 0.180308 9968 Fit 0.170693 9969 Fit 0.162547 9970 Fit 0.157109 9971 Fit 0.149513 9972 Fit 0.150670 9973 Fit 0.154464 9974 Fit 0.160587 9975 Fit 0.168724 9976 Fit 0.178692 9977 Fit 0.196897 9978 Fit 0.186627 9979 Fit 0.176479 9980 Fit 0.167469 9981 Fit 0.160090 9982 Fit 0.154528 9983 Fit 0.150914 9984 Fit 0.144789 9985 Fit 0.145680 9986 Fit 0.148915 9987 Fit 0.154134 9988 Fit 0.160841 9989 Fit 0.168945 9990 Fit 0.197938 9991 Fit 0.186317 9992 Fit 0.175841 9993 Fit 0.166867 9994 Fit 0.159465 9995 Fit 0.153561 9996 Fit 0.149078 9997 Fit 0.146063 9998 Fit 0.140758 9999 Fit 0.141613 **** Fit 0.145033 **** Fit 0.150528 **** Fit 0.189624 **** Fit 0.178260 **** Fit 0.168673 **** Fit 0.160747 **** Fit 0.154276 **** Fit 0.149059 **** Fit 0.144977 **** Fit 0.142089 **** Fit 0.137366 **** Fit 0.138318 **** Fit 0.193476 **** Fit 0.181277 **** Fit 0.171134 **** Fit 0.162769 **** Fit 0.155874 **** Fit 0.150179 **** Fit 0.145469 **** Fit 0.141634 **** Fit 0.138774 **** Fit 0.134791 **** Fit 0.136268 **** Fit 0.191672 **** Fit 0.179131 **** Fit 0.168973 **** Fit 0.160698 **** Fit 0.153889 **** Fit 0.148218 **** Fit 0.143438 **** Fit 0.139427 **** Fit 0.136320 **** Fit 0.133488 **** Fit 0.189394 **** Fit 0.177058 **** Fit 0.167180 **** Fit 0.159145 **** Fit 0.152495 **** Fit 0.146886 **** Fit 0.142074 **** Fit 0.137969 **** Fit 0.134800 **** Fit 0.133873 **** Fit 0.177755 **** Fit 0.167643 **** Fit 0.159436 **** Fit 0.152624 **** Fit 0.146839 **** Fit 0.141842 **** Fit 0.137599 **** Fit 0.134513 **** Fit 0.163058 **** Fit 0.155363 **** Fit 0.148881 **** Fit 0.143315 **** Fit 0.138658 **** Fit 0.135518 **** Fit 0.185680 **** Fit 0.186360 **** Fit 0.186718 **** Fit 0.186714 **** Fit 0.186366 **** Fit 0.174168 **** Fit 0.174470 **** Fit 0.174848 **** Fit 0.175096 **** Fit 0.175101 **** Fit 0.174815 **** Fit 0.174232 **** Fit 0.173387 **** Fit 0.164773 **** Fit 0.166473 **** Fit 0.166686 **** Fit 0.166501 **** Fit 0.166541 **** Fit 0.166612 **** Fit 0.166570 **** Fit 0.166337 **** Fit 0.165891 **** Fit 0.165277 **** Fit 0.164649 **** Fit 0.164323 **** Fit 0.159778 **** Fit 0.161511 **** Fit 0.164410 **** Fit 0.168174 **** Fit 0.162280 **** Fit 0.161325 **** Fit 0.160831 **** Fit 0.160611 **** Fit 0.160480 **** Fit 0.160297 **** Fit 0.159991 **** Fit 0.159581 **** Fit 0.159199 **** Fit 0.159129 **** Fit 0.156314 **** Fit 0.158025 **** Fit 0.160678 **** Fit 0.163956 **** Fit 0.167387 **** Fit 0.170529 **** Fit 0.160643 **** Fit 0.158873 **** Fit 0.157637 **** Fit 0.156872 **** Fit 0.156430 **** Fit 0.156140 **** Fit 0.155878 **** Fit 0.155606 **** Fit 0.155414 **** Fit 0.155536 **** Fit 0.154060 **** Fit 0.155812 **** Fit 0.158351 **** Fit 0.161216 **** Fit 0.163782 **** Fit 0.165407 **** Fit 0.165596 **** Fit 0.164337 **** Fit 0.162183 **** Fit 0.159792 **** Fit 0.157602 **** Fit 0.155853 **** Fit 0.154627 **** Fit 0.153856 **** Fit 0.153389 **** Fit 0.153095 **** Fit 0.152971 **** Fit 0.153190 **** Fit 0.152817 **** Fit 0.154732 **** Fit 0.157190 **** Fit 0.159165 **** Fit 0.159683 **** Fit 0.158566 **** Fit 0.156553 **** Fit 0.154541 **** Fit 0.153041 **** Fit 0.152149 **** Fit 0.151757 **** Fit 0.151887 **** Fit 0.152469 **** Fit 0.154497 **** Fit 0.155568 **** Fit 0.154312 **** Fit 0.152495 **** Fit 0.151719 **** Fit 0.152967 **** Fit 0.187092 **** Fit 0.189704 **** Fit 0.187701 **** Fit 0.185971 **** Fit 0.185724 **** Fit 0.187324 **** Fit 0.189511 **** Fit 0.193879 **** Fit 0.191614 **** Fit 0.189157 **** Fit 0.187333 **** Fit 0.186108 **** Fit 0.185391 **** Fit 0.185406 **** Fit 0.186429 **** Fit 0.188438 **** Fit 0.190990 **** Fit 0.193336 **** Fit 0.194563 **** Fit 0.200139 **** Fit 0.197267 **** Fit 0.194068 **** Fit 0.191514 **** Fit 0.189771 **** Fit 0.188547 **** Fit 0.187537 **** Fit 0.186661 **** Fit 0.186075 **** Fit 0.186034 **** Fit 0.186739 **** Fit 0.188264 **** Fit 0.190522 **** Fit 0.193258 **** Fit 0.196114 **** Fit 0.198746 **** Fit 0.200746 **** Fit 0.201421 **** Fit 0.196992 **** Fit 0.194551 **** Fit 0.193036 **** Fit 0.191994 **** Fit 0.191056 **** Fit 0.190031 **** Fit 0.188955 **** Fit 0.188052 **** Fit 0.187580 **** Fit 0.187737 **** Fit 0.188640 **** Fit 0.190333 **** Fit 0.192768 **** Fit 0.195771 **** Fit 0.200528 **** Fit 0.198619 **** Fit 0.197543 **** Fit 0.196790 **** Fit 0.195995 **** Fit 0.194906 **** Fit 0.193499 **** Fit 0.192018 **** Fit 0.190806 **** Fit 0.190125 **** Fit 0.190130 **** Fit 0.190911 **** Fit 0.192523 **** Fit 0.194986 **** Fit 0.204033 **** Fit 0.196159 **** Fit 0.194574 **** Fit 0.193672 **** Fit 0.193531 **** Fit 0.194191 **** Fit 0.195709 **** Fit 0.198151 **** Fit 0.199594 **** Fit 0.198370 **** Fit 0.198090 **** Fit 0.198732 **** Fit 0.200350 **** Fit 0.204411 **** Fit 0.204043 ----------------------------------------------------------------- Leave Link 602 at Fri Aug 30 12:24:15 2024, MaxMem= 2147483648 cpu: 2.6 elap: 0.3 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 0.011787012 0.007781745 -0.009765451 2 1 0.013635942 0.006177146 0.002551931 3 1 -0.005650516 0.014539800 -0.000160804 4 1 0.006230960 -0.001712387 0.020156179 5 8 0.020029910 -0.013716895 -0.025684679 6 15 -0.143177363 -0.151251566 0.005611805 7 7 0.027173506 0.043495579 -0.041997740 8 8 0.101709399 0.091009427 0.031441138 9 8 -0.028367688 0.008578444 0.001737091 10 6 0.007307853 0.014874633 -0.018564908 11 1 0.008058025 0.008207425 0.018350786 12 1 0.004691887 0.014928190 -0.002249745 13 1 0.011484486 -0.001737477 -0.001678899 14 16 0.099280013 0.026690555 -0.065144676 15 6 -0.007621507 -0.005970426 0.016691585 16 8 -0.046596511 -0.061968852 0.079074585 17 8 -0.089399497 -0.008941640 0.044176320 18 6 0.001247977 0.029900538 0.017625525 19 6 -0.069358975 -0.151611264 0.036296230 20 6 0.039695605 0.127843273 -0.047700508 21 6 -0.016537200 -0.014604311 0.108360724 22 6 -0.005068570 -0.038779650 -0.039177262 23 1 -0.004222363 -0.005870067 0.007981375 24 1 0.002174233 0.006831910 0.007413447 25 1 -0.001315648 0.001403397 -0.007404792 26 6 -0.000401992 0.003157107 0.004444642 27 6 -0.004161942 0.059321714 -0.003822564 28 7 -0.026418921 -0.019549293 0.000278867 29 6 0.117538184 0.032610262 -0.135046438 30 1 -0.005311887 0.004164669 -0.002153803 31 1 0.000159524 -0.014581507 0.007095866 32 1 -0.004215717 -0.010959929 -0.008725043 33 1 0.014243650 0.004843968 -0.010212934 34 1 -0.030091541 0.007308747 0.000402410 35 1 0.011975134 -0.004192380 0.006611964 36 1 -0.010505462 -0.008220882 0.003187778 ------------------------------------------------------------------- Cartesian Forces: Max 0.151611264 RMS 0.044699732 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.152263863 RMS 0.028576278 Search for a local minimum. Step number 1 out of a maximum of 195 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 0.00230 0.00230 0.00300 0.00537 Eigenvalues --- 0.00826 0.00933 0.01058 0.01262 0.01297 Eigenvalues --- 0.01392 0.01718 0.01826 0.01834 0.01967 Eigenvalues --- 0.02200 0.02383 0.02577 0.03429 0.03513 Eigenvalues --- 0.03722 0.05010 0.05268 0.05827 0.06624 Eigenvalues --- 0.07347 0.07679 0.08704 0.08752 0.08837 Eigenvalues --- 0.09192 0.09497 0.09726 0.09871 0.09881 Eigenvalues --- 0.10029 0.10111 0.10451 0.11678 0.12233 Eigenvalues --- 0.12527 0.15966 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.17124 0.18034 0.18472 0.18823 Eigenvalues --- 0.20244 0.21147 0.22372 0.22376 0.23110 Eigenvalues --- 0.23459 0.23583 0.24363 0.24766 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.27281 Eigenvalues --- 0.30491 0.31013 0.31834 0.32922 0.33380 Eigenvalues --- 0.33498 0.33581 0.33582 0.33656 0.33697 Eigenvalues --- 0.33728 0.34001 0.34431 0.34724 0.34824 Eigenvalues --- 0.34845 0.34865 0.35170 0.37273 0.37572 Eigenvalues --- 0.37962 0.38209 0.40036 0.40711 0.41881 Eigenvalues --- 0.43018 0.48529 0.52419 0.52705 0.56192 Eigenvalues --- 0.56866 0.59480 RFO step: Lambda=-2.76837236D-01 EMin= 2.30000000D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.448 Iteration 1 RMS(Cart)= 0.19387868 RMS(Int)= 0.00474057 Iteration 2 RMS(Cart)= 0.00870156 RMS(Int)= 0.00019948 Iteration 3 RMS(Cart)= 0.00003294 RMS(Int)= 0.00019874 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00019874 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05962 -0.00555 0.00000 -0.00398 -0.00398 2.05564 R2 2.05926 -0.01502 0.00000 -0.01075 -0.01075 2.04851 R3 2.08044 -0.02103 0.00000 -0.01537 -0.01537 2.06507 R4 2.84449 -0.03693 0.00000 -0.02778 -0.02778 2.81671 R5 3.24915 -0.03647 0.00000 -0.02662 -0.02662 3.22253 R6 3.00930 0.00861 0.00000 0.00480 0.00480 3.01410 R7 3.15204 -0.13162 0.00000 -0.08702 -0.08702 3.06502 R8 3.14298 -0.03089 0.00000 -0.02022 -0.02022 3.12276 R9 4.23290 -0.05235 0.00000 -0.06441 -0.06441 4.16849 R10 2.86995 -0.04768 0.00000 -0.03670 -0.03670 2.83325 R11 2.08185 -0.02151 0.00000 -0.01574 -0.01574 2.06611 R12 2.06125 -0.00869 0.00000 -0.00623 -0.00623 2.05502 R13 2.05894 -0.01072 0.00000 -0.00768 -0.00768 2.05127 R14 3.61832 -0.03466 0.00000 -0.03337 -0.03337 3.58495 R15 2.97787 -0.09650 0.00000 -0.05151 -0.05151 2.92636 R16 2.95054 -0.08950 0.00000 -0.04597 -0.04597 2.90457 R17 2.59587 -0.04991 0.00000 -0.02997 -0.03005 2.56582 R18 2.72547 0.00001 0.00000 -0.00143 -0.00149 2.72398 R19 3.03995 -0.07792 0.00000 -0.06864 -0.06867 2.97129 R20 2.01693 0.00585 0.00000 0.00401 0.00401 2.02094 R21 2.53300 0.08846 0.00000 0.04935 0.04938 2.58238 R22 3.14351 -0.15226 0.00000 -0.14214 -0.14218 3.00134 R23 2.81261 -0.08606 0.00000 -0.06124 -0.06115 2.75145 R24 2.84579 -0.00392 0.00000 -0.00182 -0.00182 2.84396 R25 2.52140 0.05716 0.00000 0.02972 0.02975 2.55115 R26 2.01120 0.00769 0.00000 0.00525 0.00525 2.01644 R27 2.02136 0.00623 0.00000 0.00430 0.00430 2.02566 R28 2.92394 -0.01853 0.00000 -0.01655 -0.01648 2.90746 R29 2.08041 -0.00599 0.00000 -0.00438 -0.00438 2.07603 R30 2.08389 -0.01524 0.00000 -0.01117 -0.01117 2.07271 R31 2.75666 0.03092 0.00000 0.02049 0.02047 2.77713 R32 2.07845 -0.01357 0.00000 -0.00990 -0.00990 2.06855 R33 2.07791 -0.01355 0.00000 -0.00988 -0.00988 2.06803 R34 2.78461 0.00069 0.00000 -0.00101 -0.00098 2.78363 R35 1.95775 -0.01673 0.00000 -0.01077 -0.01077 1.94698 R36 1.94348 -0.00924 0.00000 -0.00585 -0.00585 1.93762 R37 2.07328 -0.01311 0.00000 -0.00952 -0.00952 2.06376 A1 1.92013 0.00358 0.00000 0.00327 0.00329 1.92342 A2 1.91871 0.00570 0.00000 0.00509 0.00504 1.92375 A3 1.91712 -0.02438 0.00000 -0.02558 -0.02560 1.89152 A4 1.89025 0.00289 0.00000 0.00417 0.00411 1.89437 A5 1.90170 0.01074 0.00000 0.01139 0.01138 1.91308 A6 1.91565 0.00196 0.00000 0.00220 0.00214 1.91780 A7 1.95097 0.07100 0.00000 0.06034 0.06034 2.01130 A8 2.11913 -0.03908 0.00000 -0.03924 -0.03986 2.07927 A9 1.67103 0.06559 0.00000 0.06848 0.06807 1.73910 A10 1.81711 0.01374 0.00000 0.00840 0.00699 1.82410 A11 2.01034 -0.03518 0.00000 -0.03131 -0.03069 1.97965 A12 2.02956 -0.02269 0.00000 -0.02591 -0.02673 2.00284 A13 1.75203 0.04620 0.00000 0.04958 0.04901 1.80103 A14 2.52041 -0.09769 0.00000 -0.08302 -0.08302 2.43739 A15 1.96725 0.04773 0.00000 0.04056 0.04056 2.00781 A16 1.88860 0.00267 0.00000 0.00313 0.00311 1.89171 A17 1.92096 -0.02157 0.00000 -0.02264 -0.02268 1.89828 A18 1.90459 0.00182 0.00000 0.00198 0.00194 1.90653 A19 1.92392 0.00703 0.00000 0.00694 0.00691 1.93083 A20 1.90306 0.00641 0.00000 0.00769 0.00766 1.91072 A21 1.92221 0.00381 0.00000 0.00311 0.00305 1.92526 A22 1.84677 0.01435 0.00000 0.00449 0.00426 1.85103 A23 2.08841 -0.01450 0.00000 -0.01479 -0.01514 2.07327 A24 2.09515 -0.01283 0.00000 -0.01052 -0.01057 2.08458 A25 1.88524 -0.03314 0.00000 -0.03242 -0.03264 1.85259 A26 1.82137 -0.01631 0.00000 -0.01422 -0.01423 1.80714 A27 1.70451 0.05733 0.00000 0.06341 0.06345 1.76796 A28 2.19224 -0.01749 0.00000 -0.01338 -0.01330 2.17894 A29 2.01751 0.00250 0.00000 0.00360 0.00368 2.02120 A30 2.07343 0.01499 0.00000 0.00978 0.00962 2.08304 A31 2.09946 -0.01130 0.00000 -0.01146 -0.01158 2.08788 A32 2.07854 0.01474 0.00000 0.01505 0.01511 2.09365 A33 2.10517 -0.00343 0.00000 -0.00358 -0.00352 2.10165 A34 2.02605 0.02694 0.00000 0.02376 0.02382 2.04987 A35 2.20384 -0.03335 0.00000 -0.03231 -0.03231 2.17153 A36 2.05304 0.00641 0.00000 0.00854 0.00848 2.06152 A37 2.10592 -0.01458 0.00000 -0.00984 -0.00969 2.09624 A38 2.11704 -0.00143 0.00000 0.00113 0.00104 2.11809 A39 2.05974 0.01596 0.00000 0.00864 0.00857 2.06832 A40 2.13237 -0.01980 0.00000 -0.01480 -0.01470 2.11767 A41 2.08176 0.00304 0.00000 0.00037 0.00032 2.08207 A42 2.06905 0.01676 0.00000 0.01444 0.01439 2.08344 A43 2.12898 0.00369 0.00000 0.00248 0.00243 2.13142 A44 2.06500 -0.00532 0.00000 -0.00481 -0.00479 2.06022 A45 2.08920 0.00163 0.00000 0.00233 0.00235 2.09155 A46 1.98418 -0.01885 0.00000 -0.01767 -0.01750 1.96669 A47 1.86075 0.00209 0.00000 0.00301 0.00294 1.86369 A48 1.91287 0.01364 0.00000 0.01231 0.01225 1.92512 A49 1.88526 0.00977 0.00000 0.00893 0.00892 1.89418 A50 1.94954 -0.00266 0.00000 -0.00333 -0.00336 1.94618 A51 1.86500 -0.00300 0.00000 -0.00218 -0.00219 1.86282 A52 1.89121 -0.00571 0.00000 -0.00795 -0.00796 1.88325 A53 1.89253 0.00555 0.00000 0.00917 0.00910 1.90162 A54 1.93530 0.00348 0.00000 0.00246 0.00250 1.93780 A55 1.92523 0.00239 0.00000 0.00173 0.00181 1.92704 A56 1.90576 -0.00420 0.00000 -0.00386 -0.00391 1.90184 A57 1.91378 -0.00143 0.00000 -0.00151 -0.00153 1.91224 A58 1.88962 0.01131 0.00000 0.01060 0.01054 1.90016 A59 1.92994 -0.00302 0.00000 -0.00272 -0.00266 1.92728 A60 1.90077 0.00356 0.00000 0.00549 0.00547 1.90624 A61 1.89892 -0.00111 0.00000 0.00129 0.00121 1.90014 A62 1.92977 -0.00738 0.00000 -0.00923 -0.00918 1.92059 A63 1.91481 -0.00328 0.00000 -0.00535 -0.00536 1.90945 A64 1.98955 0.01545 0.00000 0.01524 0.01512 2.00467 A65 1.98537 0.00214 0.00000 0.00583 0.00558 1.99095 A66 1.95602 0.00377 0.00000 0.00808 0.00779 1.96381 D1 3.13653 0.00085 0.00000 0.00092 0.00086 3.13739 D2 1.03204 0.00471 0.00000 0.00548 0.00553 1.03757 D3 -1.03513 -0.00634 0.00000 -0.00764 -0.00764 -1.04277 D4 2.23949 0.00687 0.00000 0.00920 0.00870 2.24819 D5 0.07120 0.02027 0.00000 0.01536 0.01619 0.08740 D6 -1.71329 -0.04839 0.00000 -0.05679 -0.05713 -1.77042 D7 1.21483 -0.02615 0.00000 -0.03283 -0.03221 1.18262 D8 -3.06765 0.00442 0.00000 0.00516 0.00518 -3.06247 D9 -1.02517 0.02166 0.00000 0.02756 0.02692 -0.99825 D10 1.23067 0.04967 0.00000 0.05363 0.05404 1.28471 D11 -2.67264 -0.01245 0.00000 -0.01680 -0.01659 -2.68923 D12 -0.49167 -0.03565 0.00000 -0.03450 -0.03512 -0.52679 D13 -0.41088 -0.00721 0.00000 -0.00795 -0.00788 -0.41875 D14 -2.54163 0.03510 0.00000 0.04198 0.04190 -2.49973 D15 1.63961 -0.02508 0.00000 -0.02952 -0.02952 1.61009 D16 1.00632 0.00370 0.00000 0.00413 0.00413 1.01045 D17 3.10965 0.00106 0.00000 0.00102 0.00100 3.11066 D18 -1.06229 -0.00653 0.00000 -0.00800 -0.00798 -1.07027 D19 0.48787 0.00412 0.00000 0.00547 0.00537 0.49324 D20 -2.65544 0.00328 0.00000 0.00438 0.00428 -2.65117 D21 2.74393 -0.02525 0.00000 -0.03022 -0.03008 2.71386 D22 -0.39938 -0.02609 0.00000 -0.03131 -0.03117 -0.43055 D23 -1.73849 0.02043 0.00000 0.02325 0.02321 -1.71527 D24 1.40139 0.01960 0.00000 0.02216 0.02212 1.42350 D25 -3.13759 -0.00172 0.00000 -0.00258 -0.00258 -3.14017 D26 0.00011 0.00022 0.00000 0.00017 0.00017 0.00029 D27 0.00577 -0.00085 0.00000 -0.00145 -0.00144 0.00433 D28 -3.13971 0.00109 0.00000 0.00131 0.00131 -3.13840 D29 3.13348 0.00035 0.00000 0.00058 0.00060 3.13408 D30 -0.00682 0.00146 0.00000 0.00234 0.00233 -0.00450 D31 -0.00970 -0.00046 0.00000 -0.00045 -0.00046 -0.01016 D32 3.13318 0.00066 0.00000 0.00131 0.00127 3.13445 D33 0.00798 0.00325 0.00000 0.00479 0.00479 0.01277 D34 3.12457 0.00351 0.00000 0.00478 0.00473 3.12930 D35 -3.12966 0.00124 0.00000 0.00195 0.00198 -3.12768 D36 -0.01307 0.00150 0.00000 0.00194 0.00192 -0.01115 D37 -0.01763 -0.00453 0.00000 -0.00623 -0.00629 -0.02392 D38 -3.12546 -0.00276 0.00000 -0.00397 -0.00403 -3.12950 D39 -3.13647 -0.00414 0.00000 -0.00558 -0.00561 3.14110 D40 0.03888 -0.00237 0.00000 -0.00332 -0.00335 0.03553 D41 2.88871 0.00999 0.00000 0.01423 0.01428 2.90298 D42 0.61658 -0.01223 0.00000 -0.01756 -0.01762 0.59896 D43 -0.27823 0.01051 0.00000 0.01441 0.01441 -0.26382 D44 -2.55036 -0.01172 0.00000 -0.01739 -0.01749 -2.56785 D45 0.01494 0.00314 0.00000 0.00440 0.00433 0.01927 D46 -3.12316 0.00163 0.00000 0.00233 0.00229 -3.12087 D47 3.12386 0.00112 0.00000 0.00208 0.00200 3.12586 D48 -0.01424 -0.00039 0.00000 0.00001 -0.00004 -0.01428 D49 -0.37596 -0.00708 0.00000 -0.00771 -0.00776 -0.38372 D50 1.69931 -0.00459 0.00000 -0.00495 -0.00498 1.69433 D51 -2.57139 -0.00018 0.00000 0.00023 0.00023 -2.57116 D52 2.79852 -0.00479 0.00000 -0.00516 -0.00520 2.79333 D53 -1.40939 -0.00230 0.00000 -0.00241 -0.00242 -1.41180 D54 0.60310 0.00211 0.00000 0.00278 0.00279 0.60589 D55 -0.00007 -0.00102 0.00000 -0.00110 -0.00115 -0.00122 D56 3.14022 -0.00215 0.00000 -0.00289 -0.00291 3.13731 D57 3.13805 0.00046 0.00000 0.00093 0.00087 3.13892 D58 -0.00484 -0.00068 0.00000 -0.00086 -0.00089 -0.00574 D59 0.96566 -0.00732 0.00000 -0.00714 -0.00725 0.95841 D60 3.05551 -0.00456 0.00000 -0.00437 -0.00448 3.05103 D61 -1.12566 -0.00066 0.00000 0.00113 0.00104 -1.12462 D62 -1.09555 -0.00512 0.00000 -0.00623 -0.00626 -1.10181 D63 0.99430 -0.00235 0.00000 -0.00346 -0.00349 0.99081 D64 3.09632 0.00155 0.00000 0.00204 0.00203 3.09835 D65 3.14151 -0.00595 0.00000 -0.00716 -0.00716 3.13436 D66 -1.05183 -0.00319 0.00000 -0.00439 -0.00438 -1.05621 D67 1.05019 0.00071 0.00000 0.00110 0.00114 1.05133 D68 -1.19749 0.00412 0.00000 0.00921 0.00905 -1.18844 D69 3.00691 0.00030 0.00000 0.00273 0.00265 3.00956 D70 0.90165 0.00395 0.00000 0.00751 0.00744 0.90909 D71 3.01647 -0.00056 0.00000 0.00186 0.00177 3.01824 D72 0.93768 -0.00437 0.00000 -0.00462 -0.00463 0.93305 D73 -1.16758 -0.00073 0.00000 0.00017 0.00016 -1.16742 D74 0.91224 0.00239 0.00000 0.00510 0.00502 0.91726 D75 -1.16655 -0.00143 0.00000 -0.00138 -0.00138 -1.16793 D76 3.01137 0.00222 0.00000 0.00341 0.00341 3.01478 D77 0.85856 -0.00857 0.00000 -0.01221 -0.01240 0.84616 D78 -3.13802 0.01234 0.00000 0.01786 0.01783 -3.12019 D79 2.95684 -0.00622 0.00000 -0.00852 -0.00867 2.94817 D80 -1.03975 0.01469 0.00000 0.02154 0.02157 -1.01818 D81 -1.22237 -0.01552 0.00000 -0.01999 -0.02010 -1.24247 D82 1.06423 0.00539 0.00000 0.01007 0.01014 1.07437 Item Value Threshold Converged? Maximum Force 0.152264 0.000450 NO RMS Force 0.028576 0.000300 NO Maximum Displacement 0.756033 0.001800 NO RMS Displacement 0.195832 0.001200 NO Predicted change in Energy=-1.112397D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.971190 -0.749984 0.040251 2 1 0 0.366661 -0.258925 0.799666 3 1 0 1.002137 -1.818618 0.219633 4 1 0 0.546236 -0.576296 -0.951429 5 8 0 2.351682 -0.191645 0.105052 6 15 0 3.455481 -0.849529 -1.016030 7 7 0 4.310336 0.135851 -1.933774 8 8 0 2.450949 -1.805406 -1.857401 9 8 0 4.349363 -1.924488 -0.135028 10 6 0 3.637441 -3.192299 0.230612 11 1 0 3.305569 -3.679367 -0.690263 12 1 0 4.324366 -3.834019 0.777343 13 1 0 2.774924 -2.953712 0.844951 14 16 0 5.922853 1.629739 -1.749524 15 6 0 5.855598 2.256415 0.039787 16 8 0 5.878704 2.889542 -2.648966 17 8 0 7.384999 1.188122 -1.921466 18 6 0 5.407013 1.534119 1.098377 19 6 0 5.403731 2.177600 2.533007 20 6 0 5.847519 3.465036 2.646948 21 6 0 6.328106 4.178535 1.472253 22 6 0 6.327102 3.602028 0.251530 23 1 0 5.057742 0.533859 0.952833 24 1 0 6.689497 5.176806 1.579311 25 1 0 6.682769 4.150875 -0.597767 26 6 0 5.896509 4.161412 3.980202 27 6 0 4.945915 3.532233 5.013485 28 7 0 5.265592 2.100995 5.108740 29 6 0 4.890592 1.443916 3.844837 30 1 0 6.926573 4.066279 4.350085 31 1 0 5.703160 5.233975 3.856654 32 1 0 5.097154 4.022360 5.980498 33 1 0 4.738936 1.665485 5.879764 34 1 0 5.084016 0.369174 3.858740 35 1 0 3.901739 3.643742 4.705467 36 1 0 6.270847 1.990191 5.277619 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087799 0.000000 3 H 1.084026 1.781266 0.000000 4 H 1.092787 1.788660 1.767086 0.000000 5 O 1.490537 2.104121 2.116941 2.126910 0.000000 6 P 2.701359 3.631305 2.912884 2.922762 1.705288 7 N 3.978866 4.814573 4.404690 3.954820 2.846118 8 O 2.627677 3.714279 2.532450 2.441194 2.542695 9 O 3.580815 4.416975 3.367628 4.116784 2.655393 10 C 3.620779 4.430182 2.971860 4.218560 3.266936 11 H 3.816315 4.749368 3.097758 4.160670 3.702247 12 H 4.615016 5.333407 3.925569 5.279743 4.196469 13 H 2.959292 3.614368 2.195959 3.721040 2.890605 14 S 5.778005 6.398179 6.323147 5.866137 4.417030 15 C 5.735493 6.085456 6.339899 6.098859 4.274890 16 O 6.675457 7.224162 7.360471 6.582468 5.433066 17 O 6.981514 7.665219 7.373311 7.129013 5.598644 18 C 5.100322 5.358114 5.604995 5.681788 3.646917 19 C 5.867879 5.857748 6.379302 6.581831 4.563255 20 C 6.952686 6.878964 7.568790 7.575242 5.661575 21 C 7.418725 7.462054 8.117934 7.868461 6.064624 22 C 6.904379 7.122800 7.598663 7.233528 5.497034 23 H 4.379609 4.760065 4.745489 5.021190 2.927090 24 H 8.378221 8.374561 9.117606 8.788771 7.057645 25 H 7.552987 7.828944 8.280855 7.754241 6.173309 26 C 7.993985 7.761083 8.594040 8.682873 6.821414 27 C 7.672605 7.286886 8.195487 8.474514 6.685060 28 N 7.229077 6.938074 7.579168 8.134241 6.227678 29 C 5.886407 5.713028 6.237493 6.779297 4.806986 30 H 8.788496 8.622373 9.316201 9.506223 7.555121 31 H 8.530196 8.245930 9.223156 9.136235 7.398938 32 H 8.665182 8.218758 9.169174 9.482094 7.734101 33 H 7.357331 6.973345 7.624941 8.322831 6.518835 34 H 5.722649 5.657375 5.889930 6.680052 4.676574 35 H 7.046785 6.556132 7.639880 7.814640 6.186815 36 H 7.938826 7.744031 8.237085 8.840762 6.846584 6 7 8 9 10 6 P 0.000000 7 N 1.594993 0.000000 8 O 1.621940 2.689169 0.000000 9 O 1.652491 2.735326 2.566072 0.000000 10 C 2.660038 4.026654 2.773272 1.499290 0.000000 11 H 2.852470 4.136637 2.367344 2.115985 1.093337 12 H 3.588640 4.807309 3.816653 2.116449 1.087467 13 H 2.890328 4.429921 2.954026 2.120971 1.085483 14 S 3.573892 2.205869 4.885282 4.208919 5.691757 15 C 4.064750 3.283225 5.629329 4.447387 5.886010 16 O 4.745433 3.248706 5.866738 5.642131 7.092533 17 O 4.518069 3.249766 5.771496 4.700509 6.153350 18 C 3.736438 3.514512 5.350455 3.821239 5.120882 19 C 5.055181 5.031539 6.622609 5.005719 6.103820 20 C 6.144487 5.867658 7.720324 6.247465 7.419113 21 C 6.302773 5.658243 7.869339 6.614050 7.944215 22 C 5.446951 4.566978 6.979434 5.882453 7.307366 23 H 2.890922 3.008243 4.490540 2.780056 4.052544 24 H 7.315146 6.588885 8.861578 7.670956 9.009770 25 H 5.966101 4.851161 7.414328 6.524487 7.992649 26 C 7.485351 7.327769 9.030638 7.507793 8.558030 27 C 7.601071 7.759109 9.051205 7.525879 8.355076 28 N 7.035262 7.373691 8.468135 6.673911 7.380107 29 C 5.563044 5.953157 7.001819 5.241984 6.010616 30 H 8.062806 7.860016 9.645765 7.915020 8.970809 31 H 8.111975 7.839635 9.632248 8.307219 9.403057 32 H 8.682269 8.852103 10.119186 8.562934 9.340410 33 H 7.451478 7.973384 8.783262 7.015511 7.531552 34 H 5.282116 5.848610 6.658536 4.663773 5.285828 35 H 7.288632 7.520091 8.652701 7.391612 8.174695 36 H 7.456562 7.699764 8.939055 6.950796 7.698397 11 12 13 14 15 11 H 0.000000 12 H 1.793247 0.000000 13 H 1.779057 1.783335 0.000000 14 S 6.013220 6.228392 6.135860 0.000000 15 C 6.501471 6.323136 6.106084 1.897071 0.000000 16 O 7.321755 7.704663 7.482280 1.548563 2.762386 17 O 6.469162 6.470931 6.786799 1.537030 2.706812 18 C 5.898791 5.485626 5.208910 2.895820 1.357775 19 C 7.006841 6.355073 6.007538 4.348530 2.535062 20 C 8.284985 7.687108 7.340868 4.764762 2.873694 21 C 8.692458 8.288480 7.992969 4.128007 2.443311 22 C 7.939481 7.718953 7.479829 2.838584 1.441467 23 H 4.849861 4.432494 4.169658 3.041727 2.106519 24 H 9.748525 9.350507 9.053645 4.924487 3.405027 25 H 8.527996 8.438692 8.235765 2.874046 2.163253 26 C 9.487046 8.755391 8.378489 6.264170 4.376935 27 C 9.339735 8.520146 8.009828 7.093108 5.214681 28 N 8.419188 7.407517 7.066356 6.905785 5.105541 29 C 7.023351 6.130802 5.728394 5.691833 4.008715 30 H 9.925312 9.052662 8.877073 6.644503 4.795964 31 H 10.289343 9.675317 9.202344 6.668434 4.843302 32 H 10.345310 9.454772 8.968398 8.133859 6.243865 33 H 8.589950 7.513396 7.109407 7.720685 5.975070 34 H 6.344051 5.266774 5.045434 5.809070 4.329135 35 H 9.115769 8.457286 7.726557 7.057479 5.245075 36 H 8.749422 7.613324 7.504146 7.044982 5.261007 16 17 18 19 20 16 O 0.000000 17 O 2.386003 0.000000 18 C 4.012760 3.626512 0.000000 19 C 5.252171 4.974617 1.572337 0.000000 20 C 5.327182 5.330909 2.514072 1.366536 0.000000 21 C 4.341418 4.645097 2.825090 2.446101 1.456006 22 C 3.020195 3.415846 2.416601 2.843720 2.446792 23 H 4.381344 3.755766 1.069435 2.306196 3.476430 24 H 4.875171 5.352454 3.891688 3.399701 2.186077 25 H 2.538680 3.320122 3.369253 3.915546 3.419970 26 C 6.750099 6.773902 3.930292 2.504539 1.504961 27 C 7.745727 7.716057 4.419631 2.863109 2.533358 28 N 7.821746 7.399258 4.052698 2.580572 2.873964 29 C 6.725747 6.287905 2.796046 1.588239 2.536843 30 H 7.174222 6.915656 4.392551 3.031160 2.103932 31 H 6.917389 7.251495 4.624363 3.344119 2.147877 32 H 8.738521 8.701045 5.488394 3.922031 3.462111 33 H 8.691180 8.251589 4.829622 3.450362 3.862439 34 H 7.023817 6.275028 3.013474 2.264992 3.411119 35 H 7.652770 7.879049 4.441560 3.020784 2.838220 36 H 7.987074 7.328811 4.291885 2.884425 3.045456 21 22 23 24 25 21 C 0.000000 22 C 1.350009 0.000000 23 H 3.894520 3.393635 0.000000 24 H 1.067057 2.091473 4.961054 0.000000 25 H 2.100365 1.071932 4.257684 2.406710 0.000000 26 C 2.544873 3.794906 4.798711 2.724726 4.645010 27 C 3.855967 4.958705 5.048925 4.187869 5.906397 28 N 4.320781 5.193495 4.446423 4.893361 6.226927 29 C 3.895349 4.430898 3.036417 4.722619 5.502386 30 H 2.941544 4.168099 5.245173 2.994439 4.954578 31 H 2.681395 4.006179 5.562358 2.482422 4.687708 32 H 4.675886 5.874566 6.119526 4.820659 6.767885 33 H 5.316675 6.160315 5.065260 5.884552 7.205141 34 H 4.664151 5.000856 2.910688 5.557579 6.059515 35 H 4.077613 5.071654 5.008989 4.460351 6.009626 36 H 4.390096 5.278518 4.721896 4.899721 6.273627 26 27 28 29 30 26 C 0.000000 27 C 1.538560 0.000000 28 N 2.432482 1.469594 0.000000 29 C 2.900858 2.393714 1.473034 0.000000 30 H 1.098588 2.155994 2.682677 3.358166 0.000000 31 H 1.096831 2.192625 3.402168 3.876204 1.761740 32 H 2.158585 1.094629 2.116595 3.354413 2.450908 33 H 3.343346 2.068339 1.030298 2.052564 3.590193 34 H 3.880202 3.370081 2.143519 1.092097 4.159930 35 H 2.184742 1.094355 2.098283 2.560810 3.074810 36 H 2.556877 2.050147 1.025346 2.063101 2.366524 31 32 33 34 35 31 H 0.000000 32 H 2.519121 0.000000 33 H 4.213884 2.386069 0.000000 34 H 4.904042 4.224665 2.425704 0.000000 35 H 2.548420 1.788316 2.448136 3.582948 0.000000 36 H 3.586578 2.449756 1.677726 2.459570 2.945210 36 36 H 0.000000 Stoichiometry C11H16N2O5PS(1+) Framework group C1[X(C11H16N2O5PS)] Deg. of freedom 102 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 2.858093 -2.488525 -1.903583 2 1 0 2.235673 -3.135901 -2.517427 3 1 0 3.430285 -3.079241 -1.197350 4 1 0 3.554376 -1.927546 -2.531815 5 8 0 1.970500 -1.546471 -1.164386 6 15 0 2.772220 -0.447705 -0.135810 7 7 0 2.442927 1.108438 -0.254078 8 8 0 4.311165 -0.810443 -0.497416 9 8 0 2.580851 -1.082371 1.377896 10 6 0 3.416058 -2.293070 1.668603 11 1 0 4.467435 -2.029056 1.526164 12 1 0 3.234932 -2.604855 2.694550 13 1 0 3.145943 -3.087603 0.980106 14 16 0 0.779827 2.508147 0.121120 15 6 0 -0.806718 1.471058 0.042372 16 8 0 0.568371 3.693302 -0.852913 17 8 0 0.680237 3.215488 1.482079 18 6 0 -0.885110 0.149163 0.342373 19 6 0 -2.267429 -0.592086 0.232898 20 6 0 -3.343882 0.140421 -0.181956 21 6 0 -3.193053 1.558669 -0.474831 22 6 0 -1.996473 2.174387 -0.367064 23 1 0 -0.009064 -0.381496 0.650005 24 1 0 -4.046221 2.122491 -0.779495 25 1 0 -1.911960 3.218941 -0.592459 26 6 0 -4.711206 -0.476548 -0.303126 27 6 0 -4.660471 -2.007088 -0.451586 28 7 0 -3.893210 -2.545560 0.680255 29 6 0 -2.485517 -2.135032 0.539912 30 1 0 -5.252064 -0.233239 0.621627 31 1 0 -5.267243 -0.010930 -1.125964 32 1 0 -5.682332 -2.399394 -0.441195 33 1 0 -3.940811 -3.574714 0.689757 34 1 0 -1.854689 -2.523035 1.342524 35 1 0 -4.166914 -2.294928 -1.384947 36 1 0 -4.280660 -2.178540 1.555763 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3472841 0.1855408 0.1363849 Standard basis: 6-31G(d) (6D, 7F) There are 340 symmetry adapted cartesian basis functions of A symmetry. There are 340 symmetry adapted basis functions of A symmetry. 340 basis functions, 672 primitive gaussians, 340 cartesian basis functions 83 alpha electrons 83 beta electrons nuclear repulsion energy 1909.4814455255 Hartrees. NAtoms= 36 NActive= 36 NUniq= 36 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= 340 RedAO= T EigKep= 4.68D-04 NBF= 340 NBsUse= 340 1.00D-06 EigRej= -1.00D+00 NBFU= 340 Initial guess from the checkpoint file: "gau.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999886 0.002028 -0.004141 0.014369 Ang= 1.73 deg. ExpMin= 9.98D-02 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 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) = -1646.56244522 A.U. after 22 cycles NFock= 22 Conv=0.72D-08 -V/T= 2.0028 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 0.017679334 0.006823210 -0.011269685 2 1 0.010195548 0.002687213 -0.000755107 3 1 -0.001120463 0.007071878 -0.000273243 4 1 0.006471343 -0.000714234 0.011921176 5 8 0.018730875 -0.013098070 -0.018704936 6 15 -0.131181853 -0.133781260 0.003527853 7 7 0.036218506 0.050260761 -0.037032435 8 8 0.088116727 0.084488098 0.039535774 9 8 -0.022374035 0.009025404 0.006538939 10 6 0.006713734 0.017594505 -0.018239116 11 1 0.005482023 0.007046179 0.011240525 12 1 0.002041682 0.010623528 -0.003164716 13 1 0.005787031 -0.000647670 -0.001006677 14 16 0.080018200 0.018753757 -0.051298780 15 6 -0.004474126 0.000648973 0.002139371 16 8 -0.039951708 -0.062122386 0.067809026 17 8 -0.083106241 -0.004978524 0.033487657 18 6 -0.000203868 0.022608462 0.025731395 19 6 -0.068294463 -0.130769219 0.045311534 20 6 0.034524750 0.104914677 -0.044550794 21 6 -0.017585701 -0.015828564 0.090858443 22 6 -0.004200043 -0.033041658 -0.033041824 23 1 -0.003505444 -0.004145097 0.007047872 24 1 0.001550401 0.004660766 0.004196436 25 1 -0.001164752 0.000623952 -0.005682175 26 6 0.000415122 -0.001176206 0.003802796 27 6 -0.001285767 0.048012719 -0.000048993 28 7 -0.026290012 -0.013365335 -0.002011080 29 6 0.116930211 0.037298758 -0.125517485 30 1 -0.004247443 0.003619489 -0.001178946 31 1 -0.000729158 -0.011213319 0.004146563 32 1 -0.002922835 -0.009523774 -0.006184754 33 1 0.012113028 0.003916196 -0.006868754 34 1 -0.029741858 0.004989069 0.000735451 35 1 0.008436950 -0.004519856 0.005617942 36 1 -0.009045694 -0.006742420 0.003180748 ------------------------------------------------------------------- Cartesian Forces: Max 0.133781260 RMS 0.040110030 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.143273509 RMS 0.024386641 Search for a local minimum. Step number 2 out of a maximum of 195 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.13D-01 DEPred=-1.11D-01 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 3.30D-01 DXNew= 5.0454D-01 9.8892D-01 Trust test= 1.02D+00 RLast= 3.30D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.600 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.35603208 RMS(Int)= 0.01902336 Iteration 2 RMS(Cart)= 0.05522498 RMS(Int)= 0.00131672 Iteration 3 RMS(Cart)= 0.00135212 RMS(Int)= 0.00124885 Iteration 4 RMS(Cart)= 0.00000408 RMS(Int)= 0.00124885 Iteration 5 RMS(Cart)= 0.00000002 RMS(Int)= 0.00124885 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05564 -0.00498 -0.00795 0.00000 -0.00795 2.04769 R2 2.04851 -0.00705 -0.02150 0.00000 -0.02150 2.02701 R3 2.06507 -0.01345 -0.03074 0.00000 -0.03074 2.03433 R4 2.81671 -0.03670 -0.05557 0.00000 -0.05557 2.76114 R5 3.22253 -0.04511 -0.05324 0.00000 -0.05324 3.16928 R6 3.01410 0.00941 0.00959 0.00000 0.00959 3.02369 R7 3.06502 -0.12488 -0.17404 0.00000 -0.17404 2.89098 R8 3.12276 -0.03213 -0.04045 0.00000 -0.04045 3.08231 R9 4.16849 -0.06187 -0.12882 0.00000 -0.12882 4.03967 R10 2.83325 -0.04150 -0.07340 0.00000 -0.07340 2.75985 R11 2.06611 -0.01427 -0.03148 0.00000 -0.03148 2.03463 R12 2.05502 -0.00657 -0.01247 0.00000 -0.01247 2.04255 R13 2.05127 -0.00531 -0.01535 0.00000 -0.01535 2.03591 R14 3.58495 -0.03017 -0.06674 0.00000 -0.06674 3.51820 R15 2.92636 -0.08878 -0.10303 0.00000 -0.10303 2.82333 R16 2.90457 -0.08137 -0.09194 0.00000 -0.09194 2.81262 R17 2.56582 -0.03082 -0.06010 0.00000 -0.06062 2.50520 R18 2.72398 -0.00506 -0.00297 0.00000 -0.00337 2.72060 R19 2.97129 -0.06592 -0.13733 0.00000 -0.13744 2.83385 R20 2.02094 0.00406 0.00802 0.00000 0.00802 2.02896 R21 2.58238 0.06928 0.09875 0.00000 0.09892 2.68130 R22 3.00134 -0.14327 -0.28435 0.00000 -0.28454 2.71679 R23 2.75145 -0.07189 -0.12231 0.00000 -0.12179 2.62966 R24 2.84396 -0.00242 -0.00364 0.00000 -0.00371 2.84026 R25 2.55115 0.04590 0.05949 0.00000 0.05959 2.61074 R26 2.01644 0.00531 0.01049 0.00000 0.01049 2.02693 R27 2.02566 0.00444 0.00859 0.00000 0.00859 2.03425 R28 2.90746 -0.01389 -0.03297 0.00000 -0.03255 2.87490 R29 2.07603 -0.00469 -0.00876 0.00000 -0.00876 2.06727 R30 2.07271 -0.01130 -0.02235 0.00000 -0.02235 2.05036 R31 2.77713 0.02226 0.04093 0.00000 0.04080 2.81793 R32 2.06855 -0.01013 -0.01980 0.00000 -0.01980 2.04875 R33 2.06803 -0.01009 -0.01977 0.00000 -0.01977 2.04827 R34 2.78363 0.00083 -0.00196 0.00000 -0.00178 2.78185 R35 1.94698 -0.01299 -0.02154 0.00000 -0.02154 1.92544 R36 1.93762 -0.00762 -0.01171 0.00000 -0.01171 1.92591 R37 2.06376 -0.01017 -0.01904 0.00000 -0.01904 2.04473 A1 1.92342 0.00348 0.00658 0.00000 0.00668 1.93010 A2 1.92375 0.00465 0.01007 0.00000 0.00975 1.93350 A3 1.89152 -0.01508 -0.05120 0.00000 -0.05130 1.84022 A4 1.89437 0.00252 0.00823 0.00000 0.00791 1.90228 A5 1.91308 0.00463 0.02275 0.00000 0.02263 1.93571 A6 1.91780 -0.00013 0.00429 0.00000 0.00398 1.92177 A7 2.01130 0.01923 0.12067 0.00000 0.12067 2.13198 A8 2.07927 -0.02651 -0.07972 0.00000 -0.08297 1.99630 A9 1.73910 0.04048 0.13613 0.00000 0.13284 1.87194 A10 1.82410 -0.00085 0.01398 0.00000 0.00459 1.82869 A11 1.97965 -0.01812 -0.06138 0.00000 -0.05758 1.92207 A12 2.00284 -0.01417 -0.05346 0.00000 -0.05792 1.94492 A13 1.80103 0.03371 0.09802 0.00000 0.09373 1.89477 A14 2.43739 -0.09200 -0.16604 0.00000 -0.16604 2.27134 A15 2.00781 0.01807 0.08112 0.00000 0.08112 2.08893 A16 1.89171 0.00137 0.00621 0.00000 0.00604 1.89775 A17 1.89828 -0.01486 -0.04536 0.00000 -0.04560 1.85268 A18 1.90653 0.00172 0.00388 0.00000 0.00364 1.91017 A19 1.93083 0.00494 0.01382 0.00000 0.01364 1.94447 A20 1.91072 0.00378 0.01532 0.00000 0.01513 1.92585 A21 1.92526 0.00289 0.00611 0.00000 0.00578 1.93104 A22 1.85103 0.01058 0.00853 0.00000 0.00733 1.85836 A23 2.07327 -0.01482 -0.03027 0.00000 -0.03226 2.04101 A24 2.08458 -0.01149 -0.02114 0.00000 -0.02154 2.06304 A25 1.85259 -0.02580 -0.06529 0.00000 -0.06665 1.78594 A26 1.80714 -0.01069 -0.02847 0.00000 -0.02867 1.77847 A27 1.76796 0.04826 0.12691 0.00000 0.12693 1.89489 A28 2.17894 -0.01085 -0.02661 0.00000 -0.02611 2.15283 A29 2.02120 0.00168 0.00737 0.00000 0.00786 2.02906 A30 2.08304 0.00917 0.01923 0.00000 0.01824 2.10128 A31 2.08788 -0.00734 -0.02317 0.00000 -0.02390 2.06398 A32 2.09365 0.01163 0.03022 0.00000 0.03057 2.12422 A33 2.10165 -0.00430 -0.00704 0.00000 -0.00668 2.09497 A34 2.04987 0.01896 0.04765 0.00000 0.04803 2.09790 A35 2.17153 -0.02975 -0.06461 0.00000 -0.06463 2.10690 A36 2.06152 0.01080 0.01695 0.00000 0.01658 2.07810 A37 2.09624 -0.00940 -0.01937 0.00000 -0.01841 2.07783 A38 2.11809 -0.00540 0.00208 0.00000 0.00153 2.11962 A39 2.06832 0.01475 0.01714 0.00000 0.01671 2.08503 A40 2.11767 -0.01381 -0.02941 0.00000 -0.02879 2.08888 A41 2.08207 0.00322 0.00064 0.00000 0.00033 2.08240 A42 2.08344 0.01059 0.02878 0.00000 0.02846 2.11191 A43 2.13142 0.00236 0.00487 0.00000 0.00455 2.13597 A44 2.06022 -0.00430 -0.00957 0.00000 -0.00941 2.05080 A45 2.09155 0.00193 0.00469 0.00000 0.00485 2.09640 A46 1.96669 -0.01599 -0.03500 0.00000 -0.03398 1.93271 A47 1.86369 0.00244 0.00588 0.00000 0.00544 1.86913 A48 1.92512 0.01050 0.02449 0.00000 0.02411 1.94923 A49 1.89418 0.00805 0.01785 0.00000 0.01781 1.91200 A50 1.94618 -0.00173 -0.00672 0.00000 -0.00692 1.93925 A51 1.86282 -0.00238 -0.00437 0.00000 -0.00439 1.85843 A52 1.88325 -0.00510 -0.01592 0.00000 -0.01593 1.86733 A53 1.90162 0.00633 0.01819 0.00000 0.01773 1.91935 A54 1.93780 0.00242 0.00500 0.00000 0.00520 1.94300 A55 1.92704 0.00121 0.00362 0.00000 0.00409 1.93112 A56 1.90184 -0.00379 -0.00783 0.00000 -0.00816 1.89368 A57 1.91224 -0.00109 -0.00307 0.00000 -0.00318 1.90906 A58 1.90016 0.00804 0.02108 0.00000 0.02070 1.92086 A59 1.92728 -0.00245 -0.00532 0.00000 -0.00496 1.92232 A60 1.90624 0.00344 0.01094 0.00000 0.01081 1.91705 A61 1.90014 0.00030 0.00243 0.00000 0.00199 1.90212 A62 1.92059 -0.00605 -0.01835 0.00000 -0.01804 1.90255 A63 1.90945 -0.00330 -0.01073 0.00000 -0.01083 1.89862 A64 2.00467 0.01418 0.03024 0.00000 0.02948 2.03415 A65 1.99095 0.00284 0.01116 0.00000 0.00967 2.00062 A66 1.96381 0.00243 0.01557 0.00000 0.01383 1.97764 D1 3.13739 0.00056 0.00172 0.00000 0.00136 3.13874 D2 1.03757 0.00273 0.01107 0.00000 0.01141 1.04898 D3 -1.04277 -0.00312 -0.01527 0.00000 -0.01525 -1.05802 D4 2.24819 0.00786 0.01739 0.00000 0.01383 2.26202 D5 0.08740 0.01465 0.03239 0.00000 0.03773 0.12513 D6 -1.77042 -0.03395 -0.11426 0.00000 -0.11604 -1.88646 D7 1.18262 -0.02052 -0.06442 0.00000 -0.06078 1.12184 D8 -3.06247 -0.00034 0.01036 0.00000 0.01050 -3.05197 D9 -0.99825 0.02019 0.05384 0.00000 0.05006 -0.94818 D10 1.28471 0.03479 0.10809 0.00000 0.11007 1.39478 D11 -2.68923 -0.01246 -0.03319 0.00000 -0.03136 -2.72059 D12 -0.52679 -0.01948 -0.07024 0.00000 -0.07405 -0.60084 D13 -0.41875 -0.00663 -0.01575 0.00000 -0.01530 -0.43405 D14 -2.49973 0.02817 0.08380 0.00000 0.08332 -2.41642 D15 1.61009 -0.01921 -0.05904 0.00000 -0.05900 1.55109 D16 1.01045 0.00230 0.00826 0.00000 0.00826 1.01872 D17 3.11066 0.00038 0.00201 0.00000 0.00189 3.11254 D18 -1.07027 -0.00405 -0.01596 0.00000 -0.01584 -1.08612 D19 0.49324 0.00427 0.01075 0.00000 0.01016 0.50340 D20 -2.65117 0.00347 0.00855 0.00000 0.00795 -2.64321 D21 2.71386 -0.02225 -0.06016 0.00000 -0.05938 2.65448 D22 -0.43055 -0.02305 -0.06235 0.00000 -0.06159 -0.49214 D23 -1.71527 0.01791 0.04642 0.00000 0.04626 -1.66902 D24 1.42350 0.01712 0.04423 0.00000 0.04405 1.46755 D25 -3.14017 -0.00140 -0.00517 0.00000 -0.00515 3.13786 D26 0.00029 0.00008 0.00035 0.00000 0.00035 0.00064 D27 0.00433 -0.00057 -0.00289 0.00000 -0.00284 0.00149 D28 -3.13840 0.00091 0.00263 0.00000 0.00267 -3.13573 D29 3.13408 0.00034 0.00120 0.00000 0.00130 3.13539 D30 -0.00450 0.00121 0.00465 0.00000 0.00454 0.00004 D31 -0.01016 -0.00044 -0.00091 0.00000 -0.00091 -0.01107 D32 3.13445 0.00043 0.00254 0.00000 0.00233 3.13677 D33 0.01277 0.00244 0.00958 0.00000 0.00956 0.02233 D34 3.12930 0.00278 0.00947 0.00000 0.00915 3.13845 D35 -3.12768 0.00094 0.00396 0.00000 0.00413 -3.12355 D36 -0.01115 0.00128 0.00384 0.00000 0.00372 -0.00743 D37 -0.02392 -0.00360 -0.01259 0.00000 -0.01296 -0.03688 D38 -3.12950 -0.00219 -0.00807 0.00000 -0.00844 -3.13794 D39 3.14110 -0.00330 -0.01122 0.00000 -0.01134 3.12976 D40 0.03553 -0.00189 -0.00669 0.00000 -0.00683 0.02870 D41 2.90298 0.00906 0.02855 0.00000 0.02877 2.93175 D42 0.59896 -0.01195 -0.03524 0.00000 -0.03556 0.56340 D43 -0.26382 0.00950 0.02882 0.00000 0.02879 -0.23503 D44 -2.56785 -0.01151 -0.03498 0.00000 -0.03553 -2.60338 D45 0.01927 0.00237 0.00866 0.00000 0.00826 0.02753 D46 -3.12087 0.00120 0.00458 0.00000 0.00433 -3.11654 D47 3.12586 0.00061 0.00401 0.00000 0.00354 3.12940 D48 -0.01428 -0.00057 -0.00008 0.00000 -0.00039 -0.01467 D49 -0.38372 -0.00624 -0.01552 0.00000 -0.01583 -0.39955 D50 1.69433 -0.00401 -0.00997 0.00000 -0.01013 1.68420 D51 -2.57116 -0.00010 0.00045 0.00000 0.00041 -2.57075 D52 2.79333 -0.00438 -0.01039 0.00000 -0.01059 2.78274 D53 -1.41180 -0.00215 -0.00484 0.00000 -0.00489 -1.41670 D54 0.60589 0.00176 0.00558 0.00000 0.00565 0.61154 D55 -0.00122 -0.00083 -0.00230 0.00000 -0.00261 -0.00383 D56 3.13731 -0.00172 -0.00582 0.00000 -0.00595 3.13136 D57 3.13892 0.00033 0.00173 0.00000 0.00137 3.14028 D58 -0.00574 -0.00056 -0.00179 0.00000 -0.00198 -0.00771 D59 0.95841 -0.00593 -0.01450 0.00000 -0.01520 0.94321 D60 3.05103 -0.00383 -0.00896 0.00000 -0.00962 3.04140 D61 -1.12462 0.00046 0.00208 0.00000 0.00155 -1.12307 D62 -1.10181 -0.00457 -0.01253 0.00000 -0.01275 -1.11456 D63 0.99081 -0.00247 -0.00698 0.00000 -0.00717 0.98364 D64 3.09835 0.00182 0.00405 0.00000 0.00400 3.10235 D65 3.13436 -0.00562 -0.01431 0.00000 -0.01428 3.12008 D66 -1.05621 -0.00352 -0.00876 0.00000 -0.00870 -1.06491 D67 1.05133 0.00077 0.00227 0.00000 0.00247 1.05380 D68 -1.18844 0.00523 0.01810 0.00000 0.01718 -1.17126 D69 3.00956 0.00135 0.00529 0.00000 0.00479 3.01434 D70 0.90909 0.00476 0.01488 0.00000 0.01443 0.92351 D71 3.01824 -0.00006 0.00355 0.00000 0.00303 3.02127 D72 0.93305 -0.00394 -0.00926 0.00000 -0.00936 0.92369 D73 -1.16742 -0.00053 0.00032 0.00000 0.00028 -1.16714 D74 0.91726 0.00293 0.01005 0.00000 0.00960 0.92686 D75 -1.16793 -0.00094 -0.00276 0.00000 -0.00279 -1.17072 D76 3.01478 0.00247 0.00682 0.00000 0.00685 3.02163 D77 0.84616 -0.00858 -0.02480 0.00000 -0.02588 0.82028 D78 -3.12019 0.01217 0.03567 0.00000 0.03551 -3.08468 D79 2.94817 -0.00658 -0.01733 0.00000 -0.01814 2.93003 D80 -1.01818 0.01417 0.04313 0.00000 0.04325 -0.97493 D81 -1.24247 -0.01409 -0.04019 0.00000 -0.04078 -1.28325 D82 1.07437 0.00666 0.02027 0.00000 0.02061 1.09498 Item Value Threshold Converged? Maximum Force 0.143274 0.000450 NO RMS Force 0.024387 0.000300 NO Maximum Displacement 1.533537 0.001800 NO RMS Displacement 0.398913 0.001200 NO Predicted change in Energy=-1.646534D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.235481 -0.164560 0.452511 2 1 0 0.952916 0.552588 1.214103 3 1 0 1.118289 -1.166842 0.816196 4 1 0 0.633802 -0.040013 -0.431437 5 8 0 2.636480 0.120195 0.150812 6 15 0 3.501597 -0.759765 -0.984948 7 7 0 4.274519 0.133916 -2.063904 8 8 0 2.512228 -1.692716 -1.685784 9 8 0 4.537502 -1.665092 -0.108747 10 6 0 4.065854 -2.892141 0.527500 11 1 0 3.674181 -3.547006 -0.232091 12 1 0 4.925765 -3.326343 1.017705 13 1 0 3.300039 -2.651985 1.246218 14 16 0 5.877069 1.525197 -1.807130 15 6 0 5.776438 2.127838 -0.048488 16 8 0 5.799599 2.798146 -2.585436 17 8 0 7.272319 1.011608 -1.876166 18 6 0 5.284041 1.400118 0.944202 19 6 0 5.262226 1.997568 2.319484 20 6 0 5.734303 3.318742 2.531297 21 6 0 6.256231 4.030433 1.455416 22 6 0 6.276075 3.455064 0.199540 23 1 0 4.910802 0.406210 0.784098 24 1 0 6.635577 5.020879 1.615418 25 1 0 6.669563 4.002934 -0.639393 26 6 0 5.729593 3.943333 3.898364 27 6 0 4.705039 3.266314 4.796357 28 7 0 5.003273 1.805438 4.773422 29 6 0 4.736501 1.256672 3.433740 30 1 0 6.730758 3.806942 4.317648 31 1 0 5.559604 5.013820 3.849421 32 1 0 4.781605 3.656290 5.805041 33 1 0 4.421551 1.317897 5.453171 34 1 0 4.882474 0.186284 3.372644 35 1 0 3.696953 3.417361 4.427878 36 1 0 5.982750 1.648677 5.007339 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083590 0.000000 3 H 1.072646 1.772602 0.000000 4 H 1.076520 1.777868 1.749589 0.000000 5 O 1.461132 2.037631 2.098596 2.091746 0.000000 6 P 2.748789 3.613014 3.014961 3.008101 1.677113 7 N 3.956916 4.685474 4.466400 3.993748 2.754692 8 O 2.921926 3.985246 2.911960 2.798803 2.583635 9 O 3.670144 4.417838 3.576981 4.240742 2.620784 10 C 3.931455 4.693396 3.427556 4.564338 3.355469 11 H 4.225741 5.128688 3.646460 4.645713 3.830380 12 H 4.892291 5.555916 4.381886 5.596510 4.227405 13 H 3.328612 3.972317 2.674061 4.092157 3.053721 14 S 5.431905 5.858421 6.064231 5.642186 4.038438 15 C 5.111397 5.228950 5.770697 5.594009 3.732249 16 O 6.232008 6.555102 7.014762 6.275374 4.966265 17 O 6.576437 7.049490 7.061624 6.874813 5.137534 18 C 4.368159 4.421515 4.894809 5.058763 3.045857 19 C 4.937111 4.677605 5.426378 5.756876 3.888728 20 C 6.057569 5.678756 6.661053 6.787794 5.049150 21 C 6.619042 6.346557 7.336124 7.193084 5.485849 22 C 6.210738 6.147335 6.953060 6.667004 4.936636 23 H 3.734129 3.983867 4.105932 4.468711 2.378108 24 H 7.576422 7.240118 8.328692 8.113171 6.492653 25 H 6.934660 6.929675 7.724116 7.267674 5.653834 26 C 6.996122 6.443527 7.541735 7.783399 6.182869 27 C 6.532820 5.854509 6.954088 7.405175 5.979807 28 N 6.061965 5.535681 6.291835 7.041912 5.459878 29 C 4.812979 4.442751 5.080986 5.783868 4.059468 30 H 7.804498 7.321630 8.276382 8.632830 6.907802 31 H 7.553321 6.933186 8.193065 8.254121 6.794993 32 H 7.471511 6.735617 7.846724 8.352281 7.005415 33 H 6.111900 5.530535 6.211844 7.128786 5.721536 34 H 4.685171 4.498322 4.747153 5.707317 3.927984 35 H 5.890037 5.105390 6.380335 6.704422 5.503562 36 H 6.824284 6.394472 7.011120 7.813016 6.092588 6 7 8 9 10 6 P 0.000000 7 N 1.600069 0.000000 8 O 1.529843 2.566169 0.000000 9 O 1.631087 2.669875 2.567011 0.000000 10 C 2.674492 3.989478 2.958209 1.460449 0.000000 11 H 2.892281 4.155133 2.627118 2.074160 1.076678 12 H 3.553335 4.679084 3.975267 2.044357 1.080870 13 H 2.932443 4.434835 3.183941 2.083555 1.077359 14 S 3.397043 2.137700 4.657450 3.854463 5.314496 15 C 3.793430 3.208331 5.285115 3.990603 5.334609 16 O 4.527815 3.113838 5.637732 5.258077 6.713837 17 O 4.260325 3.129280 5.477963 4.215176 5.594487 18 C 3.400562 3.416300 4.915831 3.325888 4.481195 19 C 4.649943 4.864449 6.101054 4.453831 5.343386 20 C 5.829509 5.778405 7.299332 5.765481 6.736023 21 C 6.040644 5.612098 7.525897 6.151393 7.319891 22 C 5.183196 4.489926 6.649859 5.416057 6.729016 23 H 2.544578 2.930890 4.032241 2.286223 3.414513 24 H 7.071038 6.557013 8.542382 7.216430 8.390645 25 H 5.730508 4.768100 7.128731 6.078963 7.462105 26 C 7.136514 7.223402 8.561494 6.995173 7.800927 27 C 7.147103 7.553838 8.450950 6.957506 7.520524 28 N 6.480287 7.076306 7.756528 6.008086 6.401083 29 C 5.011567 5.630107 6.313145 4.596250 5.109663 30 H 7.707128 7.761987 9.169702 7.372008 8.145223 31 H 7.806459 7.773824 9.214262 7.830687 8.704635 32 H 8.200239 8.636236 9.480211 7.959246 8.440776 33 H 6.827325 7.611166 7.979598 6.312416 6.489467 34 H 4.668023 5.470687 5.893760 3.958116 4.270646 35 H 6.839973 7.297796 8.055639 6.864314 7.426901 36 H 6.918397 7.430683 8.246656 6.264515 6.660517 11 12 13 14 15 11 H 0.000000 12 H 1.782455 0.000000 13 H 1.768175 1.774813 0.000000 14 S 5.749844 5.694041 5.780386 0.000000 15 C 6.054507 5.622144 5.536743 1.861753 0.000000 16 O 7.093419 7.159300 7.115708 1.494042 2.624110 17 O 6.035772 5.718270 6.241009 1.488376 2.612285 18 C 5.333794 4.740590 4.521837 2.817296 1.325695 19 C 6.306721 5.491071 5.159498 4.198822 2.426660 20 C 7.682377 6.863079 6.574698 4.696715 2.841711 21 C 8.181213 7.488917 7.310099 4.130881 2.472205 22 C 7.482323 6.962773 6.873745 2.812529 1.439682 23 H 4.264949 3.739886 3.487215 2.983331 2.099173 24 H 9.251584 8.541477 8.374662 4.950653 3.446214 25 H 8.132639 7.713955 7.693970 2.851463 2.159358 26 C 8.797190 7.860822 7.512311 6.198531 4.344635 27 C 8.530493 7.601977 7.042995 6.929011 5.090830 28 N 7.447840 6.359764 5.933869 6.644224 4.894134 29 C 6.135322 5.184310 4.703858 5.370262 3.737153 30 H 9.171878 8.064203 7.932292 6.591514 4.774229 31 H 9.669608 8.830554 8.405169 6.653409 4.854854 32 H 9.463659 8.467381 7.922894 7.980398 6.131042 33 H 7.519844 6.441782 5.892046 7.407663 5.723633 34 H 5.328372 4.229203 3.883498 5.441688 4.033975 35 H 8.379633 7.656160 6.864216 6.870845 5.101468 36 H 7.731510 6.464149 6.311788 6.816407 5.082672 16 17 18 19 20 16 O 0.000000 17 O 2.421505 0.000000 18 C 3.831270 3.472559 0.000000 19 C 4.998794 4.755635 1.499608 0.000000 20 C 5.143563 5.207119 2.530361 1.418881 0.000000 21 C 4.249180 4.609249 2.850447 2.422230 1.391557 22 C 2.900804 3.357311 2.400304 2.765203 2.397747 23 H 4.226710 3.608361 1.073682 2.239047 3.494811 24 H 4.825617 5.354517 3.922638 3.394438 2.132697 25 H 2.448558 3.292561 3.346954 3.841490 3.375812 26 C 6.584529 6.657343 3.923459 2.548979 1.502999 27 C 7.477173 7.496479 4.319379 2.838147 2.488500 28 N 7.468092 7.070768 3.860834 2.475032 2.802074 29 C 6.303713 5.889442 2.553071 1.437664 2.462142 30 H 7.038274 6.816928 4.389297 3.069703 2.102929 31 H 6.809860 7.192597 4.644898 3.395132 2.154359 32 H 8.495460 8.496996 5.382427 3.889919 3.426219 33 H 8.289111 7.870189 4.591454 3.314918 3.776777 34 H 6.569754 5.826022 2.744445 2.129345 3.353472 35 H 7.347865 7.636220 4.327137 2.985166 2.785236 36 H 7.681476 7.032175 4.130261 2.804540 2.996937 21 22 23 24 25 21 C 0.000000 22 C 1.381545 0.000000 23 H 3.923753 3.391340 0.000000 24 H 1.072608 2.141431 4.996109 0.000000 25 H 2.135375 1.076478 4.249234 2.474174 0.000000 26 C 2.500586 3.770722 4.783336 2.682118 4.634472 27 C 3.761909 4.861534 4.931608 4.113861 5.826607 28 N 4.186845 5.026101 4.228605 4.793377 6.074873 29 C 3.730562 4.202768 2.788238 4.591517 5.279119 30 H 2.909897 4.158048 5.230984 2.963908 4.961292 31 H 2.680224 4.032950 5.572003 2.479625 4.733218 32 H 4.608009 5.804789 5.982440 4.780404 6.724231 33 H 5.167779 5.967192 4.782341 5.774282 7.027255 34 H 4.510039 4.763994 2.598027 5.434568 5.818673 35 H 3.970049 4.952992 4.880327 4.372266 5.903943 36 H 4.285290 5.144318 4.530846 4.827324 6.156284 26 27 28 29 30 26 C 0.000000 27 C 1.521334 0.000000 28 N 2.421541 1.491183 0.000000 29 C 2.901767 2.428246 1.472094 0.000000 30 H 1.093954 2.150576 2.682900 3.355924 0.000000 31 H 1.085005 2.163503 3.384819 3.868650 1.745679 32 H 2.148603 1.084153 2.130499 3.373911 2.456468 33 H 3.319835 2.075596 1.018898 2.044760 3.580110 34 H 3.887082 3.397798 2.144396 1.082022 4.173530 35 H 2.165330 1.083896 2.103370 2.595678 3.060702 36 H 2.561125 2.072150 1.019150 2.045243 2.386063 31 32 33 34 35 31 H 0.000000 32 H 2.504520 0.000000 33 H 4.186529 2.391973 0.000000 34 H 4.898054 4.238830 2.412797 0.000000 35 H 2.520469 1.769219 2.446225 3.599838 0.000000 36 H 3.583855 2.471758 1.656961 2.453860 2.947691 36 36 H 0.000000 Stoichiometry C11H16N2O5PS(1+) Framework group C1[X(C11H16N2O5PS)] Deg. of freedom 102 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 1.789305 -2.586772 -1.996813 2 1 0 0.862100 -2.876516 -2.476923 3 1 0 2.180998 -3.396957 -1.413077 4 1 0 2.523300 -2.295107 -2.728302 5 8 0 1.447845 -1.448763 -1.146373 6 15 0 2.590535 -0.667638 -0.199371 7 7 0 2.609938 0.923649 -0.365651 8 8 0 3.957004 -1.251604 -0.562918 9 8 0 2.230387 -1.102731 1.330802 10 6 0 2.660245 -2.405143 1.832653 11 1 0 3.732120 -2.469421 1.753998 12 1 0 2.336699 -2.452098 2.862893 13 1 0 2.194723 -3.184508 1.252495 14 16 0 1.113988 2.376630 0.104184 15 6 0 -0.521039 1.487942 0.049013 16 8 0 0.910079 3.481164 -0.881000 17 8 0 1.102199 2.956098 1.475074 18 6 0 -0.657896 0.196483 0.315224 19 6 0 -2.030872 -0.402076 0.241137 20 6 0 -3.139976 0.400055 -0.132622 21 6 0 -2.940360 1.753999 -0.384457 22 6 0 -1.667975 2.285438 -0.299155 23 1 0 0.181995 -0.416779 0.582219 24 1 0 -3.779691 2.369053 -0.644685 25 1 0 -1.504201 3.329914 -0.501767 26 6 0 -4.528574 -0.169681 -0.211373 27 6 0 -4.481783 -1.677535 -0.407951 28 7 0 -3.635023 -2.233545 0.686342 29 6 0 -2.239289 -1.797804 0.515702 30 1 0 -5.024880 0.060751 0.735895 31 1 0 -5.114280 0.307925 -0.989883 32 1 0 -5.484080 -2.088231 -0.361942 33 1 0 -3.668354 -3.251808 0.672833 34 1 0 -1.566559 -2.217911 1.251717 35 1 0 -4.029891 -1.937325 -1.358284 36 1 0 -3.977061 -1.905967 1.588767 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3662157 0.2161136 0.1568517 Standard basis: 6-31G(d) (6D, 7F) There are 340 symmetry adapted cartesian basis functions of A symmetry. There are 340 symmetry adapted basis functions of A symmetry. 340 basis functions, 672 primitive gaussians, 340 cartesian basis functions 83 alpha electrons 83 beta electrons nuclear repulsion energy 1983.6283491956 Hartrees. NAtoms= 36 NActive= 36 NUniq= 36 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= 340 RedAO= T EigKep= 3.98D-04 NBF= 340 NBsUse= 340 1.00D-06 EigRej= -1.00D+00 NBFU= 340 Initial guess from the checkpoint file: "gau.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998751 0.001099 -0.010600 0.048809 Ang= 5.73 deg. ExpMin= 9.98D-02 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 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) = -1646.72180892 A.U. after 20 cycles NFock= 20 Conv=0.61D-08 -V/T= 2.0021 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 0.022336034 0.006518127 -0.011700932 2 1 0.000678266 -0.001192982 -0.001845461 3 1 0.000957337 -0.004717334 0.002218855 4 1 0.000644386 0.001081439 -0.001018422 5 8 0.015628809 -0.014347389 -0.005877429 6 15 -0.084931538 -0.080441428 -0.004569099 7 7 0.052956611 0.060190436 -0.024450619 8 8 0.050403310 0.053190738 0.034183269 9 8 -0.011995805 0.011616243 0.012752383 10 6 0.007476312 0.019203713 -0.015531656 11 1 -0.000023487 -0.000513209 0.000681508 12 1 -0.000778765 0.001084350 -0.001393709 13 1 -0.002357445 -0.000649481 0.003088324 14 16 0.029092230 -0.002919514 -0.018168291 15 6 0.007265969 0.018775242 -0.027315709 16 8 -0.025685156 -0.045955501 0.033910177 17 8 -0.055005094 -0.002523221 0.011832670 18 6 -0.005076342 0.001803281 0.034282451 19 6 -0.054360163 -0.069358131 0.042441822 20 6 0.019559835 0.057817690 -0.030614625 21 6 -0.011127014 -0.009014491 0.048682931 22 6 -0.003699119 -0.023901580 -0.023502859 23 1 0.001508561 0.001815186 0.007534499 24 1 0.000843055 0.000949791 -0.002092093 25 1 -0.001577566 -0.000728970 -0.002065323 26 6 0.002044952 -0.008779045 0.001792535 27 6 0.003478382 0.026267434 0.004799685 28 7 -0.025506053 -0.002586302 -0.003624029 29 6 0.099983794 0.024262236 -0.073216705 30 1 -0.002365146 0.002228662 0.000927120 31 1 -0.002048804 -0.003350997 -0.000744823 32 1 -0.001158646 -0.007590181 -0.000075341 33 1 0.006971634 0.001069482 -0.000408201 34 1 -0.029784732 -0.000599523 0.002409699 35 1 0.001337383 -0.004560784 0.002652185 36 1 -0.005685984 -0.004143985 0.004025215 ------------------------------------------------------------------- Cartesian Forces: Max 0.099983794 RMS 0.026666245 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.082646927 RMS 0.015079007 Search for a local minimum. Step number 3 out of a maximum of 195 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00230 0.00230 0.00300 0.00557 Eigenvalues --- 0.00862 0.00900 0.01107 0.01270 0.01296 Eigenvalues --- 0.01391 0.01691 0.01725 0.01836 0.01916 Eigenvalues --- 0.02148 0.02396 0.02577 0.03512 0.03519 Eigenvalues --- 0.03673 0.04931 0.05311 0.05862 0.06547 Eigenvalues --- 0.07393 0.07487 0.08054 0.09083 0.09169 Eigenvalues --- 0.09796 0.09829 0.10045 0.10267 0.10317 Eigenvalues --- 0.10333 0.10889 0.11479 0.11651 0.12615 Eigenvalues --- 0.13243 0.15041 0.15768 0.15968 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16449 0.18336 0.18720 0.18927 Eigenvalues --- 0.20066 0.20846 0.21879 0.22355 0.22456 Eigenvalues --- 0.22917 0.23597 0.23913 0.24328 0.24780 Eigenvalues --- 0.25000 0.25000 0.25007 0.27163 0.29543 Eigenvalues --- 0.30340 0.31075 0.31425 0.32586 0.33356 Eigenvalues --- 0.33441 0.33544 0.33583 0.33680 0.33719 Eigenvalues --- 0.33974 0.34256 0.34462 0.34727 0.34822 Eigenvalues --- 0.34858 0.35065 0.35602 0.37039 0.37304 Eigenvalues --- 0.37689 0.37992 0.38398 0.40680 0.41889 Eigenvalues --- 0.43012 0.49825 0.51407 0.52964 0.54082 Eigenvalues --- 0.56653 0.58826 RFO step: Lambda=-9.35909541D-02 EMin= 2.29785878D-03 Quartic linear search produced a step of 0.72447. Maximum step size ( 0.505) exceeded in Quadratic search. -- Step size scaled by 0.909 Iteration 1 RMS(Cart)= 0.13550256 RMS(Int)= 0.02198264 Iteration 2 RMS(Cart)= 0.04459611 RMS(Int)= 0.00512668 Iteration 3 RMS(Cart)= 0.01361746 RMS(Int)= 0.00143499 Iteration 4 RMS(Cart)= 0.00001032 RMS(Int)= 0.00143498 Iteration 5 RMS(Cart)= 0.00000002 RMS(Int)= 0.00143498 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04769 -0.00226 -0.00576 -0.00139 -0.00716 2.04053 R2 2.02701 0.00506 -0.01558 0.02513 0.00955 2.03656 R3 2.03433 0.00060 -0.02227 0.01898 -0.00329 2.03103 R4 2.76114 -0.02648 -0.04026 -0.04491 -0.08517 2.67597 R5 3.16928 -0.03974 -0.03857 -0.07767 -0.11624 3.05304 R6 3.02369 0.01348 0.00695 0.02412 0.03107 3.05476 R7 2.89098 -0.08069 -0.12609 -0.10572 -0.23181 2.65917 R8 3.08231 -0.02216 -0.02930 -0.03083 -0.06013 3.02217 R9 4.03967 -0.06982 -0.09333 -0.34162 -0.43495 3.60472 R10 2.75985 -0.02319 -0.05318 -0.02726 -0.08044 2.67941 R11 2.03463 -0.00016 -0.02281 0.01748 -0.00532 2.02930 R12 2.04255 -0.00169 -0.00903 0.00243 -0.00660 2.03594 R13 2.03591 0.00359 -0.01112 0.01822 0.00710 2.04302 R14 3.51820 -0.01324 -0.04835 -0.00320 -0.05156 3.46665 R15 2.82333 -0.05549 -0.07464 -0.05730 -0.13194 2.69139 R16 2.81262 -0.05124 -0.06661 -0.05159 -0.11820 2.69443 R17 2.50520 0.01466 -0.04392 0.06208 0.01784 2.52304 R18 2.72060 -0.01378 -0.00244 -0.03474 -0.03746 2.68314 R19 2.83385 -0.02862 -0.09957 -0.00810 -0.10771 2.72614 R20 2.02896 -0.00333 0.00581 -0.01495 -0.00914 2.01982 R21 2.68130 0.03367 0.07166 0.02332 0.09513 2.77643 R22 2.71679 -0.08265 -0.20614 -0.11870 -0.32461 2.39219 R23 2.62966 -0.03151 -0.08823 -0.01838 -0.10629 2.52337 R24 2.84026 0.00276 -0.00269 0.01205 0.00896 2.84922 R25 2.61074 0.02686 0.04317 0.02505 0.06825 2.67899 R26 2.02693 0.00086 0.00760 -0.00320 0.00440 2.03133 R27 2.03425 0.00066 0.00622 -0.00294 0.00328 2.03753 R28 2.87490 -0.00192 -0.02358 0.01414 -0.00905 2.86585 R29 2.06727 -0.00209 -0.00634 -0.00118 -0.00752 2.05975 R30 2.05036 -0.00295 -0.01619 0.00427 -0.01192 2.03844 R31 2.81793 0.00799 0.02956 0.00028 0.02917 2.84709 R32 2.04875 -0.00288 -0.01434 0.00297 -0.01138 2.03738 R33 2.04827 -0.00278 -0.01432 0.00325 -0.01107 2.03720 R34 2.78185 0.00098 -0.00129 0.00319 0.00251 2.78437 R35 1.92544 -0.00476 -0.01561 -0.00055 -0.01616 1.90928 R36 1.92591 -0.00390 -0.00848 -0.00343 -0.01191 1.91400 R37 2.04473 -0.00356 -0.01379 0.00068 -0.01311 2.03162 A1 1.93010 0.00070 0.00484 -0.00264 0.00225 1.93235 A2 1.93350 0.00030 0.00706 -0.00702 -0.00011 1.93339 A3 1.84022 0.00008 -0.03717 0.04203 0.00481 1.84504 A4 1.90228 0.00194 0.00573 0.00105 0.00661 1.90889 A5 1.93571 -0.00159 0.01640 -0.02317 -0.00684 1.92887 A6 1.92177 -0.00154 0.00288 -0.00981 -0.00709 1.91469 A7 2.13198 -0.02133 0.08742 -0.12569 -0.03826 2.09371 A8 1.99630 -0.00835 -0.06011 0.01582 -0.04856 1.94774 A9 1.87194 0.00983 0.09624 -0.04775 0.04808 1.92002 A10 1.82869 -0.01701 0.00333 -0.08182 -0.08570 1.74299 A11 1.92207 0.00271 -0.04171 0.06506 0.02492 1.94699 A12 1.94492 -0.00220 -0.04196 0.03056 -0.01765 1.92727 A13 1.89477 0.01600 0.06791 0.00927 0.07516 1.96993 A14 2.27134 -0.04303 -0.12029 -0.02843 -0.14872 2.12262 A15 2.08893 -0.00658 0.05877 -0.05982 -0.00105 2.08788 A16 1.89775 0.00114 0.00437 0.00167 0.00593 1.90368 A17 1.85268 -0.00213 -0.03304 0.02756 -0.00560 1.84708 A18 1.91017 0.00263 0.00264 0.01112 0.01361 1.92379 A19 1.94447 -0.00048 0.00988 -0.01511 -0.00532 1.93915 A20 1.92585 -0.00067 0.01096 -0.01655 -0.00573 1.92012 A21 1.93104 -0.00042 0.00419 -0.00635 -0.00232 1.92873 A22 1.85836 0.02830 0.00531 0.11832 0.12510 1.98346 A23 2.04101 -0.02304 -0.02337 -0.09321 -0.11599 1.92502 A24 2.06304 -0.01344 -0.01560 -0.04194 -0.05962 2.00342 A25 1.78594 -0.01459 -0.04828 -0.00604 -0.05154 1.73440 A26 1.77847 -0.00539 -0.02077 0.01784 -0.00197 1.77650 A27 1.89489 0.02986 0.09196 0.03350 0.12412 2.01901 A28 2.15283 0.01173 -0.01892 0.06689 0.04821 2.20104 A29 2.02906 -0.00775 0.00570 -0.03773 -0.03178 1.99728 A30 2.10128 -0.00398 0.01321 -0.02922 -0.01661 2.08468 A31 2.06398 0.00226 -0.01732 0.02835 0.01065 2.07463 A32 2.12422 0.00582 0.02215 0.00622 0.02849 2.15271 A33 2.09497 -0.00810 -0.00484 -0.03462 -0.03933 2.05564 A34 2.09790 0.00250 0.03480 -0.02265 0.01209 2.10999 A35 2.10690 -0.01563 -0.04682 -0.01494 -0.06224 2.04467 A36 2.07810 0.01314 0.01201 0.03777 0.05028 2.12838 A37 2.07783 -0.00190 -0.01333 0.00326 -0.00938 2.06845 A38 2.11962 -0.01141 0.00111 -0.03939 -0.03866 2.08096 A39 2.08503 0.01328 0.01211 0.03599 0.04775 2.13278 A40 2.08888 -0.00176 -0.02086 0.01239 -0.00803 2.08085 A41 2.08240 0.00320 0.00024 0.01702 0.01702 2.09942 A42 2.11191 -0.00144 0.02062 -0.02941 -0.00901 2.10289 A43 2.13597 0.00283 0.00330 0.00782 0.01092 2.14689 A44 2.05080 -0.00357 -0.00682 -0.00863 -0.01536 2.03545 A45 2.09640 0.00073 0.00351 0.00079 0.00439 2.10078 A46 1.93271 -0.00601 -0.02462 0.00144 -0.02198 1.91073 A47 1.86913 0.00248 0.00394 0.01289 0.01591 1.88504 A48 1.94923 0.00248 0.01747 -0.01444 0.00286 1.95209 A49 1.91200 0.00287 0.01291 0.00108 0.01402 1.92602 A50 1.93925 -0.00085 -0.00502 -0.00317 -0.00876 1.93049 A51 1.85843 -0.00054 -0.00318 0.00312 0.00004 1.85846 A52 1.86733 -0.00108 -0.01154 0.00847 -0.00416 1.86316 A53 1.91935 0.00694 0.01285 0.03311 0.04527 1.96462 A54 1.94300 -0.00031 0.00377 -0.00811 -0.00345 1.93955 A55 1.93112 -0.00267 0.00296 -0.02201 -0.01807 1.91306 A56 1.89368 -0.00312 -0.00591 -0.01636 -0.02289 1.87079 A57 1.90906 0.00002 -0.00231 0.00380 0.00068 1.90974 A58 1.92086 0.00197 0.01500 -0.00265 0.01162 1.93248 A59 1.92232 -0.00123 -0.00360 -0.00255 -0.00537 1.91695 A60 1.91705 0.00280 0.00783 0.00438 0.01164 1.92868 A61 1.90212 0.00299 0.00144 0.01905 0.01963 1.92175 A62 1.90255 -0.00330 -0.01307 -0.00531 -0.01734 1.88521 A63 1.89862 -0.00331 -0.00785 -0.01297 -0.02084 1.87777 A64 2.03415 0.00950 0.02136 0.03052 0.04801 2.08216 A65 2.00062 0.00682 0.00701 0.05397 0.05512 2.05574 A66 1.97764 -0.00063 0.01002 0.00595 0.00775 1.98538 D1 3.13874 0.00036 0.00098 0.00298 0.00379 -3.14065 D2 1.04898 0.00032 0.00826 -0.00654 0.00190 1.05088 D3 -1.05802 -0.00005 -0.01105 0.01376 0.00270 -1.05532 D4 2.26202 0.00616 0.01002 0.02541 0.03083 2.29285 D5 0.12513 0.00096 0.02734 -0.03310 -0.00311 0.12202 D6 -1.88646 -0.01356 -0.08407 0.01558 -0.06653 -1.95299 D7 1.12184 -0.01238 -0.04403 -0.01736 -0.05866 1.06318 D8 -3.05197 -0.00340 0.00760 -0.01985 -0.01241 -3.06438 D9 -0.94818 0.01713 0.03627 0.05563 0.08933 -0.85886 D10 1.39478 0.01260 0.07974 -0.00882 0.06950 1.46428 D11 -2.72059 -0.01004 -0.02272 -0.02508 -0.04565 -2.76624 D12 -0.60084 0.00260 -0.05365 0.08161 0.02724 -0.57360 D13 -0.43405 -0.00546 -0.01108 -0.02220 -0.03373 -0.46778 D14 -2.41642 0.00593 0.06036 -0.04480 0.01869 -2.39773 D15 1.55109 0.00047 -0.04275 0.06163 0.01620 1.56729 D16 1.01872 0.00035 0.00599 -0.00768 -0.00166 1.01706 D17 3.11254 -0.00080 0.00137 -0.00926 -0.00795 3.10459 D18 -1.08612 -0.00112 -0.01148 0.00479 -0.00667 -1.09279 D19 0.50340 0.00786 0.00736 0.06481 0.07333 0.57674 D20 -2.64321 0.00646 0.00576 0.05067 0.05743 -2.58578 D21 2.65448 -0.01273 -0.04302 0.00960 -0.03340 2.62107 D22 -0.49214 -0.01412 -0.04462 -0.00454 -0.04931 -0.54145 D23 -1.66902 0.01290 0.03351 0.04934 0.08192 -1.58709 D24 1.46755 0.01151 0.03191 0.03520 0.06602 1.53357 D25 3.13786 -0.00118 -0.00373 -0.00605 -0.01019 3.12767 D26 0.00064 0.00054 0.00025 0.00727 0.00746 0.00809 D27 0.00149 0.00027 -0.00206 0.00866 0.00646 0.00795 D28 -3.13573 0.00200 0.00193 0.02197 0.02411 -3.11162 D29 3.13539 0.00057 0.00094 0.00609 0.00672 -3.14108 D30 0.00004 0.00129 0.00329 0.00959 0.01240 0.01245 D31 -0.01107 -0.00073 -0.00066 -0.00730 -0.00783 -0.01890 D32 3.13677 -0.00001 0.00169 -0.00380 -0.00215 3.13462 D33 0.02233 0.00084 0.00693 -0.00557 0.00136 0.02369 D34 3.13845 0.00148 0.00663 0.00291 0.00886 -3.13588 D35 -3.12355 -0.00082 0.00299 -0.01855 -0.01514 -3.13870 D36 -0.00743 -0.00018 0.00269 -0.01007 -0.00764 -0.01508 D37 -0.03688 -0.00185 -0.00939 0.00015 -0.00954 -0.04642 D38 -3.13794 -0.00106 -0.00612 0.00311 -0.00345 -3.14139 D39 3.12976 -0.00206 -0.00822 -0.00745 -0.01575 3.11402 D40 0.02870 -0.00127 -0.00495 -0.00449 -0.00966 0.01905 D41 2.93175 0.00695 0.02084 0.03092 0.05351 2.98526 D42 0.56340 -0.01120 -0.02576 -0.07830 -0.10647 0.45692 D43 -0.23503 0.00744 0.02086 0.03845 0.06052 -0.17451 D44 -2.60338 -0.01071 -0.02574 -0.07077 -0.09946 -2.70284 D45 0.02753 0.00134 0.00598 0.00226 0.00802 0.03555 D46 -3.11654 0.00067 0.00313 0.00049 0.00344 -3.11311 D47 3.12940 -0.00000 0.00256 -0.00241 -0.00034 3.12906 D48 -0.01467 -0.00068 -0.00028 -0.00418 -0.00493 -0.01960 D49 -0.39955 -0.00373 -0.01147 -0.01581 -0.02747 -0.42702 D50 1.68420 -0.00216 -0.00734 -0.00586 -0.01353 1.67066 D51 -2.57075 0.00001 0.00030 -0.00221 -0.00230 -2.57305 D52 2.78274 -0.00260 -0.00767 -0.01208 -0.01976 2.76299 D53 -1.41670 -0.00102 -0.00354 -0.00213 -0.00582 -1.42251 D54 0.61154 0.00115 0.00409 0.00152 0.00542 0.61696 D55 -0.00383 -0.00031 -0.00189 0.00155 -0.00064 -0.00447 D56 3.13136 -0.00106 -0.00431 -0.00207 -0.00659 3.12476 D57 3.14028 0.00036 0.00099 0.00329 0.00391 -3.13899 D58 -0.00771 -0.00039 -0.00143 -0.00033 -0.00204 -0.00975 D59 0.94321 -0.00177 -0.01101 0.00608 -0.00645 0.93676 D60 3.04140 -0.00170 -0.00697 0.00335 -0.00491 3.03649 D61 -1.12307 0.00283 0.00112 0.02524 0.02545 -1.09762 D62 -1.11456 -0.00296 -0.00923 -0.01127 -0.02114 -1.13570 D63 0.98364 -0.00290 -0.00519 -0.01401 -0.01961 0.96404 D64 3.10235 0.00164 0.00290 0.00789 0.01075 3.11311 D65 3.12008 -0.00356 -0.01035 -0.01388 -0.02453 3.09554 D66 -1.06491 -0.00350 -0.00630 -0.01661 -0.02300 -1.08791 D67 1.05380 0.00104 0.00179 0.00528 0.00736 1.06116 D68 -1.17126 0.00695 0.01244 0.04472 0.05528 -1.11598 D69 3.01434 0.00277 0.00347 0.02439 0.02675 3.04110 D70 0.92351 0.00587 0.01045 0.03926 0.04858 0.97209 D71 3.02127 0.00072 0.00219 0.01199 0.01343 3.03470 D72 0.92369 -0.00346 -0.00678 -0.00834 -0.01510 0.90859 D73 -1.16714 -0.00036 0.00020 0.00653 0.00672 -1.16042 D74 0.92686 0.00426 0.00695 0.03089 0.03676 0.96362 D75 -1.17072 0.00008 -0.00202 0.01057 0.00823 -1.16249 D76 3.02163 0.00318 0.00496 0.02543 0.03006 3.05169 D77 0.82028 -0.00926 -0.01875 -0.05712 -0.07758 0.74270 D78 -3.08468 0.01178 0.02572 0.07118 0.09585 -2.98883 D79 2.93003 -0.00767 -0.01314 -0.04987 -0.06404 2.86599 D80 -0.97493 0.01337 0.03133 0.07843 0.10939 -0.86554 D81 -1.28325 -0.01184 -0.02955 -0.05755 -0.08803 -1.37129 D82 1.09498 0.00920 0.01493 0.07076 0.08540 1.18038 Item Value Threshold Converged? Maximum Force 0.082647 0.000450 NO RMS Force 0.015079 0.000300 NO Maximum Displacement 0.627729 0.001800 NO RMS Displacement 0.174170 0.001200 NO Predicted change in Energy=-1.191852D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.472659 -0.026418 0.440605 2 1 0 1.243246 0.710264 1.196015 3 1 0 1.362966 -1.023459 0.834699 4 1 0 0.831751 0.091604 -0.414060 5 8 0 2.816961 0.214107 0.066124 6 15 0 3.517613 -0.706898 -1.061265 7 7 0 4.265238 0.188246 -2.180583 8 8 0 2.566421 -1.568202 -1.638783 9 8 0 4.587854 -1.479106 -0.157976 10 6 0 4.194842 -2.638321 0.557672 11 1 0 3.819119 -3.367801 -0.135053 12 1 0 5.083700 -2.994163 1.051683 13 1 0 3.432460 -2.389409 1.282678 14 16 0 5.696639 1.364960 -1.727676 15 6 0 5.629926 1.973111 0.001769 16 8 0 5.553745 2.604143 -2.415003 17 8 0 6.994000 0.775745 -1.779348 18 6 0 5.169128 1.296561 1.056535 19 6 0 5.206039 1.922497 2.355755 20 6 0 5.712606 3.291905 2.519234 21 6 0 6.189432 3.927528 1.446074 22 6 0 6.151160 3.281068 0.184968 23 1 0 4.788380 0.299763 0.994449 24 1 0 6.591224 4.920297 1.538033 25 1 0 6.516919 3.783237 -0.696278 26 6 0 5.734500 3.909561 3.894484 27 6 0 4.692294 3.237368 4.767336 28 7 0 4.962099 1.756481 4.703503 29 6 0 4.766897 1.249520 3.333882 30 1 0 6.730343 3.764477 4.313159 31 1 0 5.569814 4.975010 3.858664 32 1 0 4.734784 3.569057 5.792298 33 1 0 4.352064 1.268955 5.344579 34 1 0 4.800539 0.177503 3.260014 35 1 0 3.699128 3.397237 4.379736 36 1 0 5.916510 1.557572 4.978077 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079803 0.000000 3 H 1.077699 1.775015 0.000000 4 H 1.074776 1.773249 1.756404 0.000000 5 O 1.416064 1.999852 2.058247 2.046129 0.000000 6 P 2.626881 3.503770 2.887455 2.875818 1.615601 7 N 3.836040 4.561398 4.356987 3.862482 2.673175 8 O 2.810208 3.870178 2.804133 2.695177 2.479133 9 O 3.488989 4.220549 3.404838 4.079340 2.460336 10 C 3.774391 4.509149 3.271704 4.439272 3.205701 11 H 4.123360 5.003746 3.531154 4.579267 3.724896 12 H 4.713867 5.337855 4.215995 5.454303 4.049991 13 H 3.183337 3.795806 2.519784 3.974674 2.938901 14 S 4.947665 5.367430 5.572346 5.197514 3.582558 15 C 4.633957 4.718471 5.280166 5.170634 3.318283 16 O 5.632904 5.933517 6.425161 5.710853 4.399800 17 O 6.004737 6.475202 6.463662 6.348651 4.600962 18 C 3.974107 3.971869 4.463023 4.735758 2.772239 19 C 4.626467 4.303282 5.075577 5.491670 3.724070 20 C 5.771405 5.328317 6.354479 6.532143 4.886241 21 C 6.236394 5.905766 6.941242 6.846836 5.202626 22 C 5.735258 5.631951 6.471314 6.231181 4.531805 23 H 3.377447 3.574509 3.675582 4.205013 2.180738 24 H 7.202364 6.814853 7.947176 7.765209 6.209654 25 H 6.422658 6.390271 7.211897 6.784462 5.197079 26 C 6.751629 6.139104 7.266862 7.561567 6.068340 27 C 6.303883 5.571043 6.686158 7.186549 5.895623 28 N 5.790269 5.217941 5.970718 6.783881 5.337211 29 C 4.566297 4.156607 4.795737 5.556367 3.943675 30 H 7.550550 7.010923 7.989541 8.404165 6.779159 31 H 7.313281 6.633019 7.926132 8.034492 6.680401 32 H 7.225615 6.441222 7.552360 8.114507 6.908169 33 H 5.832489 5.214161 5.876129 6.851328 5.597440 34 H 4.366398 4.147078 4.375085 5.409018 3.759901 35 H 5.674093 4.836037 6.129233 6.490727 5.433027 36 H 6.545646 6.071352 6.675632 7.555063 5.961492 6 7 8 9 10 6 P 0.000000 7 N 1.616508 0.000000 8 O 1.407174 2.502926 0.000000 9 O 1.599266 2.641038 2.507372 0.000000 10 C 2.609596 3.936049 2.936210 1.417882 0.000000 11 H 2.833580 4.126582 2.658761 2.039276 1.073861 12 H 3.485507 4.609246 3.950780 2.001134 1.077375 13 H 2.886548 4.396816 3.155842 2.058900 1.081118 14 S 3.079749 1.907535 4.290642 3.432503 4.848141 15 C 3.574123 3.132216 4.961590 3.609604 4.861461 16 O 4.115997 2.748046 5.189902 4.764456 6.177932 17 O 3.846965 2.819980 5.011717 3.674608 4.995277 18 C 3.350585 3.538970 4.716533 3.085003 4.084286 19 C 4.630391 4.946826 5.925276 4.274565 5.005665 20 C 5.798999 5.815140 7.127989 5.585255 6.427979 21 C 5.907899 5.553143 7.269498 5.862570 6.919395 22 C 4.938880 4.326439 6.300146 5.022031 6.245418 23 H 2.618047 3.219773 3.919222 2.129007 3.029092 24 H 6.918725 6.452180 8.269935 6.916813 7.989772 25 H 5.412057 4.494128 6.718084 5.630570 6.942682 26 C 7.126410 7.274156 8.405930 6.839223 7.508636 27 C 7.135102 7.599545 8.285601 6.820171 7.245167 28 N 6.433298 7.094759 7.550985 5.851758 6.090228 29 C 4.970472 5.638022 6.124463 4.435148 4.811434 30 H 7.694106 7.812481 9.011178 7.216404 7.843996 31 H 7.791104 7.815851 9.058472 7.665068 8.411296 32 H 8.169248 8.672783 9.290543 7.804569 8.137836 33 H 6.755379 7.602864 7.746311 6.155125 6.181101 34 H 4.593638 5.466878 5.660122 3.804241 3.949479 35 H 6.817723 7.325017 7.884236 6.720073 7.161135 36 H 6.881582 7.473162 8.048378 6.112756 6.333217 11 12 13 14 15 11 H 0.000000 12 H 1.774010 0.000000 13 H 1.765422 1.773606 0.000000 14 S 5.334843 5.206005 5.318272 0.000000 15 C 5.641195 5.106319 5.049868 1.834470 0.000000 16 O 6.623534 6.601506 6.565687 1.424223 2.498958 17 O 5.472892 5.086865 5.663812 1.425829 2.542983 18 C 4.999867 4.291577 4.080873 2.834568 1.335136 19 C 6.009569 5.088135 4.784309 4.150414 2.392381 20 C 7.414999 6.485668 6.245436 4.663648 2.843182 21 C 7.831997 7.020541 6.894294 4.108806 2.493754 22 C 7.053246 6.424110 6.383620 2.745226 1.419858 23 H 3.958063 3.307633 3.025432 3.060971 2.119837 24 H 8.898109 8.071421 7.967107 4.909741 3.459784 25 H 7.663579 7.144413 7.178559 2.754034 2.133209 26 C 8.536149 7.494429 7.197079 6.171313 4.349023 27 C 8.271886 7.265758 6.737257 6.833725 5.018777 28 N 7.139768 5.993262 5.588402 6.484821 4.753864 29 C 5.852473 4.828835 4.385198 5.147535 3.517297 30 H 8.895572 7.682960 7.611187 6.581635 4.796665 31 H 9.413671 8.463047 8.089416 6.652499 4.887806 32 H 9.170164 8.103766 7.585251 7.895138 6.072770 33 H 7.197910 6.094130 5.543315 7.199576 5.538446 34 H 5.005881 3.875096 3.517177 5.204815 3.811594 35 H 8.134091 7.337776 6.568725 6.739486 4.992264 36 H 7.402867 6.068643 5.950222 6.712120 5.001844 16 17 18 19 20 16 O 0.000000 17 O 2.412764 0.000000 18 C 3.729515 3.412278 0.000000 19 C 4.831736 4.648754 1.442612 0.000000 20 C 4.984471 5.143038 2.533033 1.469222 0.000000 21 C 4.130782 4.580875 2.848640 2.411375 1.335310 22 C 2.752268 3.293259 2.379556 2.729704 2.375131 23 H 4.185727 3.575649 1.068845 2.158903 3.483114 24 H 4.697598 5.323960 3.922456 3.402089 2.094370 25 H 2.296080 3.231973 3.327530 3.807317 3.350798 26 C 6.445651 6.602992 3.898893 2.568147 1.507743 27 C 7.261478 7.363185 4.214753 2.794377 2.469407 28 N 7.193171 6.864243 3.681679 2.366219 2.773414 29 C 5.958508 5.597283 2.313074 1.265890 2.393607 30 H 6.928126 6.791221 4.374198 3.089956 2.115959 31 H 6.706726 7.172818 4.641494 3.421827 2.155761 32 H 8.304308 8.380720 5.270706 3.839670 3.427228 33 H 7.964790 7.614028 4.365281 3.176392 3.731753 34 H 6.217855 5.528502 2.498693 2.006769 3.328682 35 H 7.087812 7.460745 4.197309 2.922693 2.743475 36 H 7.475596 6.887309 4.000649 2.741261 3.015857 21 22 23 24 25 21 C 0.000000 22 C 1.417662 0.000000 23 H 3.915047 3.376479 0.000000 24 H 1.074934 2.170602 4.989496 0.000000 25 H 2.172036 1.078215 4.240401 2.508102 0.000000 26 C 2.490381 3.785382 4.726097 2.703410 4.658673 27 C 3.707900 4.809189 4.782617 4.106894 5.786044 28 N 4.102517 4.914814 3.988645 4.762771 5.973512 29 C 3.571996 3.994876 2.524965 4.475248 5.071932 30 H 2.922217 4.196559 5.175839 3.009419 5.014017 31 H 2.702173 4.086986 5.538258 2.536061 4.802586 32 H 4.597191 5.790614 5.806075 4.834355 6.732272 33 H 5.063820 5.822966 4.478096 5.730264 6.892037 34 H 4.391138 4.572986 2.268894 5.354051 5.621345 35 H 3.884481 4.860250 4.716034 4.331190 5.818493 36 H 4.262185 5.098960 4.327130 4.857680 6.124735 26 27 28 29 30 26 C 0.000000 27 C 1.516544 0.000000 28 N 2.426288 1.506617 0.000000 29 C 2.885541 2.451916 1.473423 0.000000 30 H 1.089974 2.153547 2.703906 3.337531 0.000000 31 H 1.078696 2.148284 3.382603 3.846992 1.737465 32 H 2.171882 1.078133 2.126635 3.380101 2.491645 33 H 3.314620 2.079330 1.010347 2.053136 3.598287 34 H 3.899114 3.412698 2.145445 1.075086 4.207094 35 H 2.154224 1.078040 2.095710 2.616605 3.054106 36 H 2.595988 2.089218 1.012846 2.029749 2.444354 31 32 33 34 35 31 H 0.000000 32 H 2.532374 0.000000 33 H 4.174410 2.374319 0.000000 34 H 4.895532 4.233134 2.395373 0.000000 35 H 2.502069 1.759953 2.426279 3.582397 0.000000 36 H 3.612778 2.470931 1.632518 2.470167 2.942645 36 36 H 0.000000 Stoichiometry C11H16N2O5PS(1+) Framework group C1[X(C11H16N2O5PS)] Deg. of freedom 102 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 1.487107 -2.405382 -1.924948 2 1 0 0.526520 -2.581863 -2.385495 3 1 0 1.795477 -3.260823 -1.346534 4 1 0 2.232676 -2.190338 -2.668606 5 8 0 1.309317 -1.277713 -1.087099 6 15 0 2.551289 -0.710332 -0.223530 7 7 0 2.708181 0.890162 -0.387557 8 8 0 3.733662 -1.384920 -0.579989 9 8 0 2.048741 -1.073670 1.250607 10 6 0 2.272809 -2.375169 1.766635 11 1 0 3.327295 -2.578157 1.760964 12 1 0 1.885393 -2.363475 2.771876 13 1 0 1.751437 -3.109329 1.168306 14 16 0 1.320340 2.089818 0.135329 15 6 0 -0.355997 1.347285 0.073556 16 8 0 1.157166 3.112632 -0.842238 17 8 0 1.392420 2.534029 1.488278 18 6 0 -0.660991 0.071270 0.321248 19 6 0 -2.040762 -0.342702 0.243852 20 6 0 -3.094510 0.610493 -0.129842 21 6 0 -2.755141 1.883971 -0.344635 22 6 0 -1.392399 2.262753 -0.248601 23 1 0 0.065014 -0.663752 0.595274 24 1 0 -3.506933 2.610755 -0.593789 25 1 0 -1.095846 3.282743 -0.433600 26 6 0 -4.524468 0.137479 -0.198877 27 6 0 -4.550819 -1.358518 -0.446274 28 7 0 -3.696452 -1.990388 0.621759 29 6 0 -2.293939 -1.558138 0.491029 30 1 0 -5.003511 0.373061 0.751419 31 1 0 -5.083180 0.658199 -0.960637 32 1 0 -5.547279 -1.767724 -0.401686 33 1 0 -3.757068 -2.996918 0.558325 34 1 0 -1.614964 -2.091219 1.131830 35 1 0 -4.105103 -1.603081 -1.396903 36 1 0 -4.022588 -1.721533 1.542199 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4237983 0.2239109 0.1694150 Standard basis: 6-31G(d) (6D, 7F) There are 340 symmetry adapted cartesian basis functions of A symmetry. There are 340 symmetry adapted basis functions of A symmetry. 340 basis functions, 672 primitive gaussians, 340 cartesian basis functions 83 alpha electrons 83 beta electrons nuclear repulsion energy 2058.7749930718 Hartrees. NAtoms= 36 NActive= 36 NUniq= 36 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= 340 RedAO= T EigKep= 3.67D-04 NBF= 340 NBsUse= 340 1.00D-06 EigRej= -1.00D+00 NBFU= 340 Initial guess from the checkpoint file: "gau.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999409 -0.009391 0.000200 0.033067 Ang= -3.94 deg. ExpMin= 9.98D-02 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 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) = -1646.81094058 A.U. after 17 cycles NFock= 17 Conv=0.36D-08 -V/T= 2.0010 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 0.002669229 0.002260786 -0.004577808 2 1 -0.003629874 0.000141353 0.001373401 3 1 -0.002595601 -0.001322146 0.001786919 4 1 -0.003972297 0.000355842 -0.000345281 5 8 0.005268515 0.008010170 0.010904240 6 15 0.036519027 0.034154739 -0.002202739 7 7 0.073729973 0.067347650 0.030307286 8 8 -0.055120625 -0.051732226 -0.026874903 9 8 0.011163531 0.004203120 0.010353360 10 6 0.003733403 0.005079653 -0.006287069 11 1 -0.001605692 -0.004478784 0.000414899 12 1 0.000127095 -0.003480639 0.001789400 13 1 -0.001644372 -0.001725493 0.002944981 14 16 -0.059920662 -0.060410034 -0.014166129 15 6 0.000656679 0.009454135 -0.017994182 16 8 -0.011136400 0.015397309 -0.011495823 17 8 0.006693183 -0.013825080 0.002729419 18 6 0.006304682 -0.003950469 0.001191969 19 6 0.014544044 0.065899989 -0.060827628 20 6 -0.003066649 0.007689321 0.001552256 21 6 0.004049292 0.006849542 0.001159224 22 6 -0.004316939 -0.012929821 -0.010422803 23 1 0.002535803 -0.000183425 -0.001818740 24 1 0.000308022 -0.000494647 -0.003606387 25 1 -0.001076193 0.000487088 0.001458049 26 6 0.002725227 -0.008854488 -0.000836592 27 6 0.004456178 0.009820654 0.002858419 28 7 -0.020269674 0.003745763 -0.004894018 29 6 0.024596345 -0.068083913 0.079330615 30 1 -0.000995952 0.000804276 0.001847693 31 1 -0.002295431 0.001704972 -0.001596135 32 1 0.001182552 -0.003324806 0.002229682 33 1 0.000790444 -0.002426911 0.002070529 34 1 -0.026927715 -0.001993620 0.005363219 35 1 -0.002836558 -0.002415832 0.001318232 36 1 -0.000642591 -0.001774029 0.004962442 ------------------------------------------------------------------- Cartesian Forces: Max 0.079330615 RMS 0.021708935 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.103729022 RMS 0.013050857 Search for a local minimum. Step number 4 out of a maximum of 195 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -8.91D-02 DEPred=-1.19D-01 R= 7.48D-01 TightC=F SS= 1.41D+00 RLast= 8.46D-01 DXNew= 8.4853D-01 2.5375D+00 Trust test= 7.48D-01 RLast= 8.46D-01 DXMaxT set to 8.49D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00230 0.00231 0.00300 0.00564 Eigenvalues --- 0.00818 0.00881 0.01133 0.01175 0.01289 Eigenvalues --- 0.01340 0.01531 0.01729 0.01833 0.01890 Eigenvalues --- 0.02137 0.02398 0.02576 0.03486 0.03511 Eigenvalues --- 0.03656 0.04800 0.05316 0.05861 0.06080 Eigenvalues --- 0.06492 0.07431 0.07608 0.08984 0.09212 Eigenvalues --- 0.09234 0.09899 0.09945 0.09991 0.10323 Eigenvalues --- 0.10332 0.11608 0.11741 0.12271 0.12609 Eigenvalues --- 0.13511 0.15501 0.15973 0.15998 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16021 Eigenvalues --- 0.16296 0.17450 0.18499 0.18967 0.19232 Eigenvalues --- 0.21163 0.21662 0.21995 0.22459 0.22555 Eigenvalues --- 0.23463 0.23645 0.24237 0.24445 0.24765 Eigenvalues --- 0.24989 0.25000 0.27016 0.27388 0.29445 Eigenvalues --- 0.30760 0.31098 0.32061 0.33316 0.33417 Eigenvalues --- 0.33543 0.33580 0.33679 0.33719 0.33959 Eigenvalues --- 0.34080 0.34455 0.34646 0.34762 0.34836 Eigenvalues --- 0.34858 0.35092 0.35970 0.37287 0.37687 Eigenvalues --- 0.37878 0.38004 0.40666 0.41887 0.43010 Eigenvalues --- 0.49455 0.50738 0.52823 0.53599 0.55579 Eigenvalues --- 0.58609 0.69522 RFO step: Lambda=-8.66414880D-02 EMin= 2.29937911D-03 Quartic linear search produced a step of -0.03035. Iteration 1 RMS(Cart)= 0.09770590 RMS(Int)= 0.02320078 Iteration 2 RMS(Cart)= 0.04125188 RMS(Int)= 0.00845886 Iteration 3 RMS(Cart)= 0.02343533 RMS(Int)= 0.00072425 Iteration 4 RMS(Cart)= 0.00003474 RMS(Int)= 0.00072406 Iteration 5 RMS(Cart)= 0.00000002 RMS(Int)= 0.00072406 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04053 0.00183 0.00022 0.00045 0.00067 2.04120 R2 2.03656 0.00214 -0.00029 0.00404 0.00375 2.04031 R3 2.03103 0.00268 0.00010 0.00061 0.00071 2.03174 R4 2.67597 0.00644 0.00258 -0.01544 -0.01286 2.66312 R5 3.05304 0.01274 0.00353 -0.01303 -0.00950 3.04354 R6 3.05476 0.00151 -0.00094 0.00967 0.00872 3.06348 R7 2.65917 0.07995 0.00703 0.05201 0.05904 2.71822 R8 3.02217 0.01328 0.00182 0.00108 0.00291 3.02508 R9 3.60472 -0.08944 0.01320 -0.52317 -0.50997 3.09475 R10 2.67941 0.00302 0.00244 -0.02263 -0.02019 2.65922 R11 2.02930 0.00334 0.00016 0.00114 0.00130 2.03061 R12 2.03594 0.00207 0.00020 0.00064 0.00084 2.03678 R13 2.04302 0.00274 -0.00022 0.00498 0.00477 2.04778 R14 3.46665 0.00317 0.00156 -0.01610 -0.01453 3.45211 R15 2.69139 0.02006 0.00400 -0.01750 -0.01349 2.67790 R16 2.69443 0.01170 0.00359 -0.02335 -0.01976 2.67467 R17 2.52304 0.01535 -0.00054 0.01775 0.01719 2.54023 R18 2.68314 -0.00909 0.00114 -0.02374 -0.02265 2.66050 R19 2.72614 0.01991 0.00327 0.00024 0.00353 2.72967 R20 2.01982 -0.00063 0.00028 -0.00156 -0.00128 2.01854 R21 2.77643 0.00079 -0.00289 0.03070 0.02795 2.80438 R22 2.39219 0.10373 0.00985 0.15371 0.16392 2.55611 R23 2.52337 0.01235 0.00323 -0.01796 -0.01471 2.50866 R24 2.84922 0.00651 -0.00027 0.01380 0.01325 2.86247 R25 2.67899 0.01093 -0.00207 0.03346 0.03137 2.71036 R26 2.03133 -0.00065 -0.00013 0.00105 0.00091 2.03224 R27 2.03753 -0.00133 -0.00010 -0.00050 -0.00060 2.03693 R28 2.86585 0.00844 0.00027 0.01183 0.01185 2.87770 R29 2.05975 -0.00031 0.00023 -0.00334 -0.00311 2.05664 R30 2.03844 0.00209 0.00036 -0.00165 -0.00129 2.03715 R31 2.84709 0.00510 -0.00089 0.01978 0.01873 2.86583 R32 2.03738 0.00114 0.00035 -0.00295 -0.00260 2.03477 R33 2.03720 0.00178 0.00034 -0.00170 -0.00137 2.03583 R34 2.78437 -0.00294 -0.00008 -0.00481 -0.00460 2.77976 R35 1.90928 0.00201 0.00049 -0.00297 -0.00248 1.90680 R36 1.91400 0.00109 0.00036 -0.00236 -0.00200 1.91200 R37 2.03162 0.00078 0.00040 -0.00398 -0.00358 2.02804 A1 1.93235 -0.00323 -0.00007 -0.00827 -0.00836 1.92399 A2 1.93339 -0.00353 0.00000 -0.00928 -0.00929 1.92410 A3 1.84504 0.00368 -0.00015 0.00267 0.00251 1.84754 A4 1.90889 -0.00233 -0.00020 -0.00327 -0.00354 1.90535 A5 1.92887 0.00259 0.00021 0.00993 0.01010 1.93897 A6 1.91469 0.00308 0.00022 0.00866 0.00883 1.92352 A7 2.09371 -0.00175 0.00116 -0.00823 -0.00707 2.08665 A8 1.94774 -0.00650 0.00147 -0.04716 -0.04663 1.90112 A9 1.92002 -0.00021 -0.00146 0.03385 0.03251 1.95253 A10 1.74299 0.00154 0.00260 -0.02147 -0.02042 1.72257 A11 1.94699 0.00971 -0.00076 0.02679 0.02650 1.97349 A12 1.92727 -0.00717 0.00054 -0.03872 -0.03921 1.88806 A13 1.96993 0.00133 -0.00228 0.04060 0.03839 2.00832 A14 2.12262 0.02503 0.00451 -0.00771 -0.00320 2.11942 A15 2.08788 0.00134 0.00003 0.00737 0.00740 2.09528 A16 1.90368 0.00387 -0.00018 0.01436 0.01412 1.91779 A17 1.84708 0.00350 0.00017 0.00048 0.00063 1.84771 A18 1.92379 0.00245 -0.00041 0.01114 0.01067 1.93446 A19 1.93915 -0.00356 0.00016 -0.00957 -0.00943 1.92972 A20 1.92012 -0.00287 0.00017 -0.00647 -0.00639 1.91373 A21 1.92873 -0.00300 0.00007 -0.00906 -0.00901 1.91972 A22 1.98346 0.01788 -0.00380 0.05926 0.05599 2.03945 A23 1.92502 -0.01353 0.00352 -0.06813 -0.06411 1.86090 A24 2.00342 -0.00671 0.00181 -0.03211 -0.03026 1.97317 A25 1.73440 0.00037 0.00156 -0.02098 -0.01861 1.71580 A26 1.77650 -0.00421 0.00006 -0.01155 -0.01114 1.76535 A27 2.01901 0.00997 -0.00377 0.08651 0.08256 2.10157 A28 2.20104 0.01202 -0.00146 0.03261 0.03110 2.23214 A29 1.99728 -0.00553 0.00096 -0.01633 -0.01540 1.98188 A30 2.08468 -0.00652 0.00050 -0.01654 -0.01604 2.06863 A31 2.07463 0.00592 -0.00032 0.01126 0.01101 2.08564 A32 2.15271 -0.00520 -0.00086 -0.00259 -0.00350 2.14921 A33 2.05564 -0.00073 0.00119 -0.00884 -0.00770 2.04794 A34 2.10999 -0.00462 -0.00037 -0.00081 -0.00144 2.10855 A35 2.04467 0.01109 0.00189 0.00338 0.00480 2.04946 A36 2.12838 -0.00648 -0.00153 -0.00250 -0.00330 2.12508 A37 2.06845 -0.00288 0.00028 -0.01068 -0.01032 2.05813 A38 2.08096 -0.00416 0.00117 -0.01993 -0.01871 2.06225 A39 2.13278 0.00704 -0.00145 0.03045 0.02888 2.16166 A40 2.08085 0.00362 0.00024 0.00286 0.00316 2.08401 A41 2.09942 0.00184 -0.00052 0.01003 0.00947 2.10889 A42 2.10289 -0.00546 0.00027 -0.01292 -0.01268 2.09021 A43 2.14689 0.00446 -0.00033 0.01353 0.01320 2.16010 A44 2.03545 -0.00128 0.00047 -0.00726 -0.00681 2.02864 A45 2.10078 -0.00319 -0.00013 -0.00633 -0.00647 2.09432 A46 1.91073 0.01266 0.00067 0.02093 0.02077 1.93150 A47 1.88504 -0.00020 -0.00048 0.01236 0.01211 1.89716 A48 1.95209 -0.00696 -0.00009 -0.01697 -0.01685 1.93524 A49 1.92602 -0.00469 -0.00043 0.00002 -0.00061 1.92540 A50 1.93049 -0.00350 0.00027 -0.01863 -0.01798 1.91251 A51 1.85846 0.00226 -0.00000 0.00242 0.00234 1.86080 A52 1.86316 0.00996 0.00013 0.02848 0.02788 1.89104 A53 1.96462 0.00064 -0.00137 0.02081 0.01993 1.98455 A54 1.93955 -0.00263 0.00010 -0.00790 -0.00743 1.93212 A55 1.91306 -0.00729 0.00055 -0.02824 -0.02803 1.88503 A56 1.87079 -0.00265 0.00069 -0.01727 -0.01626 1.85452 A57 1.90974 0.00178 -0.00002 0.00210 0.00158 1.91132 A58 1.93248 0.00220 -0.00035 0.01315 0.01378 1.94626 A59 1.91695 0.00048 0.00016 0.00042 0.00033 1.91728 A60 1.92868 -0.00081 -0.00035 0.00398 0.00317 1.93185 A61 1.92175 0.00090 -0.00060 0.01251 0.01149 1.93324 A62 1.88521 -0.00111 0.00053 -0.01270 -0.01252 1.87269 A63 1.87777 -0.00179 0.00063 -0.01833 -0.01752 1.86025 A64 2.08216 -0.00763 -0.00146 0.00284 -0.00200 2.08016 A65 2.05574 0.01589 -0.00167 0.07754 0.07179 2.12754 A66 1.98538 -0.00044 -0.00024 0.01646 0.01031 1.99569 D1 -3.14065 0.00020 -0.00012 0.00215 0.00204 -3.13861 D2 1.05088 0.00048 -0.00006 0.00511 0.00508 1.05596 D3 -1.05532 -0.00027 -0.00008 -0.00277 -0.00289 -1.05820 D4 2.29285 0.00261 -0.00094 0.00085 -0.00079 2.29206 D5 0.12202 -0.00513 0.00009 -0.02480 -0.02450 0.09752 D6 -1.95299 -0.00734 0.00202 -0.07348 -0.07096 -2.02395 D7 1.06318 0.00043 0.00178 -0.01446 -0.01170 1.05148 D8 -3.06438 0.00252 0.00038 0.01467 0.01501 -3.04938 D9 -0.85886 0.00609 -0.00271 0.05855 0.05489 -0.80396 D10 1.46428 0.00569 -0.00211 0.05944 0.05691 1.52118 D11 -2.76624 -0.00371 0.00139 -0.02027 -0.01826 -2.78451 D12 -0.57360 0.00453 -0.00083 0.01568 0.01466 -0.55894 D13 -0.46778 0.00048 0.00102 -0.00554 -0.00478 -0.47256 D14 -2.39773 -0.00177 -0.00057 0.02836 0.02847 -2.36926 D15 1.56729 0.00325 -0.00049 -0.00030 -0.00121 1.56608 D16 1.01706 -0.00038 0.00005 -0.00283 -0.00272 1.01434 D17 3.10459 -0.00061 0.00024 -0.00635 -0.00611 3.09849 D18 -1.09279 -0.00083 0.00020 -0.01092 -0.01077 -1.10357 D19 0.57674 0.00666 -0.00223 0.05761 0.05558 0.63232 D20 -2.58578 0.00515 -0.00174 0.04242 0.04076 -2.54502 D21 2.62107 -0.00157 0.00101 -0.00963 -0.00867 2.61240 D22 -0.54145 -0.00308 0.00150 -0.02482 -0.02350 -0.56494 D23 -1.58709 0.00790 -0.00249 0.07214 0.06969 -1.51741 D24 1.53357 0.00638 -0.00200 0.05696 0.05487 1.58844 D25 3.12767 -0.00069 0.00031 -0.00879 -0.00866 3.11900 D26 0.00809 -0.00020 -0.00023 0.00047 0.00016 0.00826 D27 0.00795 0.00087 -0.00020 0.00705 0.00676 0.01471 D28 -3.11162 0.00136 -0.00073 0.01630 0.01558 -3.09604 D29 -3.14108 0.00053 -0.00020 0.00657 0.00607 -3.13500 D30 0.01245 0.00109 -0.00038 0.01217 0.01159 0.02404 D31 -0.01890 -0.00063 0.00024 -0.00687 -0.00662 -0.02552 D32 3.13462 -0.00007 0.00007 -0.00127 -0.00110 3.13352 D33 0.02369 -0.00058 -0.00004 0.00001 0.00008 0.02377 D34 -3.13588 -0.00085 -0.00027 0.00444 0.00420 -3.13167 D35 -3.13870 -0.00111 0.00046 -0.00866 -0.00820 3.13629 D36 -0.01508 -0.00137 0.00023 -0.00424 -0.00408 -0.01915 D37 -0.04642 0.00019 0.00029 -0.00811 -0.00792 -0.05434 D38 -3.14139 -0.00003 0.00010 -0.00499 -0.00531 3.13648 D39 3.11402 0.00029 0.00048 -0.01281 -0.01231 3.10171 D40 0.01905 0.00007 0.00029 -0.00970 -0.00971 0.00934 D41 2.98526 0.00434 -0.00162 0.05921 0.05878 3.04404 D42 0.45692 -0.00908 0.00323 -0.11323 -0.11223 0.34470 D43 -0.17451 0.00409 -0.00184 0.06370 0.06297 -0.11154 D44 -2.70284 -0.00933 0.00302 -0.10873 -0.10804 -2.81088 D45 0.03555 0.00032 -0.00024 0.00864 0.00845 0.04399 D46 -3.11311 0.00002 -0.00010 0.00308 0.00289 -3.11022 D47 3.12906 0.00022 0.00001 0.00396 0.00427 3.13332 D48 -0.01960 -0.00008 0.00015 -0.00159 -0.00129 -0.02089 D49 -0.42702 -0.00002 0.00083 -0.02236 -0.02139 -0.44841 D50 1.67066 0.00156 0.00041 -0.00277 -0.00207 1.66860 D51 -2.57305 0.00023 0.00007 -0.00186 -0.00149 -2.57453 D52 2.76299 0.00004 0.00060 -0.01791 -0.01743 2.74556 D53 -1.42251 0.00162 0.00018 0.00168 0.00189 -1.42062 D54 0.61696 0.00029 -0.00016 0.00259 0.00247 0.61944 D55 -0.00447 0.00011 0.00002 -0.00169 -0.00167 -0.00614 D56 3.12476 -0.00045 0.00020 -0.00749 -0.00738 3.11739 D57 -3.13899 0.00038 -0.00012 0.00378 0.00374 -3.13525 D58 -0.00975 -0.00018 0.00006 -0.00202 -0.00197 -0.01172 D59 0.93676 0.00455 0.00020 0.01772 0.01817 0.95493 D60 3.03649 0.00248 0.00015 0.01390 0.01430 3.05080 D61 -1.09762 0.00331 -0.00077 0.02597 0.02546 -1.07217 D62 -1.13570 -0.00018 0.00064 -0.01038 -0.00960 -1.14530 D63 0.96404 -0.00224 0.00059 -0.01420 -0.01346 0.95057 D64 3.11311 -0.00142 -0.00033 -0.00213 -0.00231 3.11079 D65 3.09554 0.00210 0.00074 -0.00192 -0.00120 3.09435 D66 -1.08791 0.00003 0.00070 -0.00574 -0.00506 -1.09296 D67 1.06116 0.00086 -0.00022 0.00633 0.00609 1.06726 D68 -1.11598 0.00369 -0.00168 0.04283 0.04117 -1.07481 D69 3.04110 0.00079 -0.00081 0.01817 0.01710 3.05820 D70 0.97209 0.00319 -0.00147 0.03803 0.03651 1.00860 D71 3.03470 0.00106 -0.00041 0.01666 0.01671 3.05140 D72 0.90859 -0.00184 0.00046 -0.00801 -0.00736 0.90123 D73 -1.16042 0.00057 -0.00020 0.01186 0.01205 -1.14837 D74 0.96362 0.00445 -0.00112 0.03954 0.03835 1.00197 D75 -1.16249 0.00155 -0.00025 0.01488 0.01429 -1.14820 D76 3.05169 0.00395 -0.00091 0.03475 0.03370 3.08538 D77 0.74270 -0.01044 0.00235 -0.09145 -0.08880 0.65390 D78 -2.98883 0.00806 -0.00291 0.09508 0.09092 -2.89791 D79 2.86599 -0.00777 0.00194 -0.07381 -0.07104 2.79495 D80 -0.86554 0.01073 -0.00332 0.11271 0.10868 -0.75686 D81 -1.37129 -0.01006 0.00267 -0.09623 -0.09299 -1.46428 D82 1.18038 0.00844 -0.00259 0.09029 0.08673 1.26710 Item Value Threshold Converged? Maximum Force 0.103729 0.000450 NO RMS Force 0.013051 0.000300 NO Maximum Displacement 0.370566 0.001800 NO RMS Displacement 0.116387 0.001200 NO Predicted change in Energy=-6.276057D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.522262 0.098341 0.340800 2 1 0 1.296330 0.845526 1.087395 3 1 0 1.358660 -0.890971 0.741069 4 1 0 0.899111 0.236621 -0.524364 5 8 0 2.876412 0.290534 0.001162 6 15 0 3.560927 -0.660177 -1.104067 7 7 0 4.346677 0.264511 -2.179053 8 8 0 2.606067 -1.546264 -1.714100 9 8 0 4.647840 -1.373460 -0.170034 10 6 0 4.306416 -2.534120 0.548653 11 1 0 3.975643 -3.299547 -0.129116 12 1 0 5.205907 -2.841305 1.056830 13 1 0 3.526025 -2.324754 1.270754 14 16 0 5.568279 1.254927 -1.722175 15 6 0 5.534026 1.867864 -0.001636 16 8 0 5.357649 2.490224 -2.383842 17 8 0 6.836017 0.626923 -1.763744 18 6 0 5.129462 1.212793 1.100258 19 6 0 5.206352 1.867635 2.385478 20 6 0 5.697769 3.263290 2.499286 21 6 0 6.121822 3.865062 1.394583 22 6 0 6.039435 3.174194 0.140383 23 1 0 4.772338 0.206239 1.083145 24 1 0 6.514332 4.865731 1.428029 25 1 0 6.360213 3.662074 -0.765672 26 6 0 5.747136 3.893751 3.875719 27 6 0 4.728425 3.242946 4.801807 28 7 0 4.975810 1.746739 4.807485 29 6 0 4.799245 1.165716 3.467695 30 1 0 6.751873 3.776677 4.277288 31 1 0 5.559099 4.953764 3.819780 32 1 0 4.782062 3.593002 5.818657 33 1 0 4.363798 1.300764 5.474340 34 1 0 4.729170 0.094883 3.455598 35 1 0 3.728486 3.381863 4.425728 36 1 0 5.921923 1.542005 5.101881 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080155 0.000000 3 H 1.079685 1.771793 0.000000 4 H 1.075150 1.768139 1.756123 0.000000 5 O 1.409260 1.996141 2.060822 2.046657 0.000000 6 P 2.611349 3.492571 2.882320 2.868025 1.610572 7 N 3.788745 4.506871 4.334801 3.824198 2.629770 8 O 2.846397 3.909533 2.830775 2.740046 2.527655 9 O 3.492333 4.211609 3.446971 4.095227 2.436420 10 C 3.837260 4.557726 3.380270 4.520851 3.212994 11 H 4.217291 5.083331 3.661565 4.703802 3.756856 12 H 4.766912 5.373867 4.324906 5.524698 4.043439 13 H 3.278913 3.880185 2.652126 4.084577 2.978858 14 S 4.686556 5.129410 5.328540 4.926746 3.338576 15 C 4.398036 4.493243 5.059295 4.941320 3.090451 16 O 5.277781 5.590066 6.098317 5.330568 4.084534 17 O 5.739729 6.234173 6.211242 6.077438 4.348163 18 C 3.851061 3.850708 4.332873 4.635534 2.671106 19 C 4.569861 4.244762 5.011858 5.447909 3.687931 20 C 5.666641 5.216482 6.259160 6.428865 4.799787 21 C 6.037764 5.700644 6.762739 6.642639 5.025093 22 C 5.468628 5.368107 6.228647 5.957698 4.282475 23 H 3.335522 3.534308 3.601955 4.193673 2.184565 24 H 6.987906 6.595880 7.758382 7.534667 6.016879 25 H 6.109848 6.083561 6.929360 6.451016 4.908379 26 C 6.689570 6.072570 7.209599 7.499245 6.019670 27 C 6.329977 5.596763 6.703296 7.215936 5.932359 28 N 5.881792 5.309409 6.047894 6.879574 5.443229 29 C 4.653534 4.247206 4.847894 5.657808 4.059566 30 H 7.508324 6.966349 7.961064 8.357194 6.742229 31 H 7.209333 6.520333 7.828351 7.927075 6.597300 32 H 7.269516 6.487202 7.589967 8.159443 6.955648 33 H 5.989440 5.372326 6.019836 7.008631 5.760952 34 H 4.470597 4.237480 4.438571 5.525354 3.924808 35 H 5.686438 4.846943 6.119632 6.511629 5.464351 36 H 6.641467 6.164195 6.764572 7.654234 6.071133 6 7 8 9 10 6 P 0.000000 7 N 1.621125 0.000000 8 O 1.438418 2.554371 0.000000 9 O 1.600804 2.609561 2.565704 0.000000 10 C 2.607470 3.908240 2.997848 1.407200 0.000000 11 H 2.844081 4.128247 2.731650 2.040426 1.074551 12 H 3.483210 4.566761 4.014268 1.992787 1.077817 13 H 2.900313 4.390779 3.218963 2.058956 1.083640 14 S 2.842383 1.637673 4.076939 3.188223 4.594109 15 C 3.391086 2.953250 4.812665 3.364500 4.602967 16 O 3.845915 2.453121 4.930821 4.509194 5.911739 17 O 3.580226 2.549635 4.755805 3.365941 4.662430 18 C 3.290497 3.502267 4.679800 2.921353 3.875698 19 C 4.612395 4.913654 5.934874 4.165006 4.853789 20 C 5.739673 5.718827 7.102328 5.452254 6.273022 21 C 5.768815 5.374568 7.162883 5.662399 6.705284 22 C 4.732237 4.087967 6.124529 4.765927 5.979540 23 H 2.646146 3.290367 3.948237 2.020249 2.830607 24 H 6.757941 6.235463 8.140098 6.705602 7.772130 25 H 5.160656 4.194688 6.489986 5.351973 6.658706 26 C 7.093381 7.196731 8.408696 6.732019 7.379877 27 C 7.174731 7.599290 8.360501 6.785049 7.186230 28 N 6.537705 7.169695 7.680535 5.883782 6.075483 29 C 5.076251 5.736092 6.246268 4.438852 4.738404 30 H 7.669863 7.733345 9.023200 7.122467 7.727170 31 H 7.730025 7.710062 9.032972 7.535434 8.266674 32 H 8.216131 8.673625 9.374937 7.781271 8.095728 33 H 6.911247 7.723247 7.928989 6.252289 6.242759 34 H 4.767122 5.650165 5.824663 3.912525 3.942170 35 H 6.851627 7.329609 7.952594 6.676776 7.096800 36 H 6.995549 7.558135 8.184736 6.157622 6.321120 11 12 13 14 15 11 H 0.000000 12 H 1.769182 0.000000 13 H 1.764090 1.770477 0.000000 14 S 5.081099 4.963194 5.093382 0.000000 15 C 5.398791 4.837797 4.819657 1.826779 0.000000 16 O 6.365154 6.347161 6.316244 1.417084 2.468471 17 O 5.125517 4.758309 5.373697 1.415372 2.517963 18 C 4.817040 4.055051 3.887714 2.856653 1.344232 19 C 5.876870 4.892793 4.652122 4.168839 2.409499 20 C 7.276336 6.291955 6.119804 4.676647 2.868560 21 C 7.632783 6.777045 6.713220 4.102852 2.506737 22 C 6.800088 6.141732 6.150887 2.715640 1.407873 23 H 3.794053 3.078344 2.827441 3.098885 2.125538 24 H 8.691457 7.826121 7.788311 4.884333 3.462968 25 H 7.386173 6.851852 6.929774 2.708582 2.117907 26 C 8.421428 7.321206 7.098520 6.191269 4.379899 27 C 8.227083 7.160374 6.701745 6.871675 5.060919 28 N 7.129893 5.930472 5.584567 6.574904 4.842924 29 C 5.792577 4.694023 4.316366 5.247296 3.615130 30 H 8.786172 7.520575 7.528135 6.614656 4.841065 31 H 9.285379 8.277786 7.975446 6.662938 4.911886 32 H 9.139669 8.015918 7.568414 7.934033 6.116973 33 H 7.260321 6.113942 5.613946 7.296760 5.628263 34 H 4.994010 3.821330 3.475017 5.372070 3.967835 35 H 8.090052 7.229112 6.523828 6.760577 5.015348 36 H 7.388638 6.007373 5.947242 6.839241 5.128599 16 17 18 19 20 16 O 0.000000 17 O 2.458045 0.000000 18 C 3.717910 3.384979 0.000000 19 C 4.812164 4.627226 1.444479 0.000000 20 C 4.955628 5.139987 2.546525 1.484014 0.000000 21 C 4.092754 4.579371 2.847093 2.410326 1.327523 22 C 2.702658 3.278541 2.365694 2.727925 2.385182 23 H 4.192753 3.541260 1.068167 2.155151 3.493915 24 H 4.638029 5.315862 3.920364 3.408240 2.093366 25 H 2.235362 3.230275 3.315935 3.805412 3.355266 26 C 6.426795 6.607675 3.907972 2.572628 1.514756 27 C 7.252315 7.375092 4.240733 2.821088 2.498328 28 N 7.239734 6.920650 3.748631 2.435956 2.854634 29 C 6.025497 5.639742 2.390819 1.352634 2.478907 30 H 6.926000 6.813376 4.393090 3.100326 2.129787 31 H 6.677914 7.178287 4.644916 3.421380 2.149566 32 H 8.296289 8.396973 5.296165 3.865699 3.459111 33 H 8.009593 7.678267 4.441461 3.251509 3.805514 34 H 6.342847 5.653618 2.637723 2.124973 3.448409 35 H 7.058288 7.453590 4.210267 2.939319 2.757411 36 H 7.566609 6.986397 4.092598 2.827883 3.128349 21 22 23 24 25 21 C 0.000000 22 C 1.434260 0.000000 23 H 3.912171 3.362007 0.000000 24 H 1.075417 2.178269 4.986417 0.000000 25 H 2.182827 1.077897 4.228743 2.506963 0.000000 26 C 2.509432 3.815224 4.727203 2.743086 4.687436 27 C 3.733331 4.842762 4.801246 4.147924 5.816805 28 N 4.177144 4.995074 4.035499 4.849318 6.053525 29 C 3.651503 4.079591 2.570486 4.559811 5.156532 30 H 2.952078 4.240817 5.183545 3.059533 5.059444 31 H 2.717261 4.115282 5.535987 2.576954 4.830799 32 H 4.630486 5.830881 5.821970 4.888580 6.771168 33 H 5.129395 5.896490 4.543951 5.805723 6.964138 34 H 4.516803 4.710584 2.375457 5.482594 5.762315 35 H 3.892220 4.873170 4.727269 4.353045 5.827104 36 H 4.379568 5.224396 4.388173 4.989518 6.254196 26 27 28 29 30 26 C 0.000000 27 C 1.522813 0.000000 28 N 2.464304 1.516531 0.000000 29 C 2.916704 2.469769 1.470986 0.000000 30 H 1.088329 2.157390 2.748847 3.359363 0.000000 31 H 1.078014 2.140396 3.405994 3.879517 1.737111 32 H 2.190165 1.076754 2.113929 3.379207 2.507929 33 H 3.345563 2.087420 1.009033 2.057785 3.642250 34 H 3.955270 3.423825 2.148734 1.073192 4.280434 35 H 2.153947 1.077317 2.091695 2.641148 3.052668 36 H 2.657957 2.099448 1.011789 2.018060 2.522406 31 32 33 34 35 31 H 0.000000 32 H 2.539875 0.000000 33 H 4.184581 2.355388 0.000000 34 H 4.942685 4.221810 2.379699 0.000000 35 H 2.487808 1.759220 2.415405 3.570261 0.000000 36 H 3.662721 2.453495 1.620085 2.495411 2.941671 36 36 H 0.000000 Stoichiometry C11H16N2O5PS(1+) Framework group C1[X(C11H16N2O5PS)] Deg. of freedom 102 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 1.369749 -2.245634 -2.026994 2 1 0 0.406332 -2.348355 -2.504500 3 1 0 1.633293 -3.160161 -1.517186 4 1 0 2.124887 -2.018691 -2.757891 5 8 0 1.236554 -1.177892 -1.116938 6 15 0 2.499269 -0.736280 -0.220013 7 7 0 2.675478 0.872381 -0.315958 8 8 0 3.690972 -1.456431 -0.580946 9 8 0 1.905257 -1.088349 1.224207 10 6 0 2.047612 -2.386944 1.747274 11 1 0 3.088898 -2.646305 1.803088 12 1 0 1.611511 -2.357222 2.732476 13 1 0 1.524539 -3.109708 1.132229 14 16 0 1.489885 1.891964 0.170655 15 6 0 -0.222872 1.261009 0.096621 16 8 0 1.382346 2.893652 -0.825931 17 8 0 1.591410 2.248332 1.536660 18 6 0 -0.654373 0.012684 0.346526 19 6 0 -2.065642 -0.282782 0.259691 20 6 0 -3.039376 0.766819 -0.130795 21 6 0 -2.580372 1.995617 -0.334974 22 6 0 -1.172802 2.248669 -0.226282 23 1 0 -0.003637 -0.782827 0.637535 24 1 0 -3.248766 2.798109 -0.591443 25 1 0 -0.787217 3.237950 -0.412049 26 6 0 -4.504230 0.389305 -0.209353 27 6 0 -4.661374 -1.100371 -0.483451 28 7 0 -3.890957 -1.864583 0.575937 29 6 0 -2.454817 -1.549487 0.531022 30 1 0 -4.983457 0.653035 0.731524 31 1 0 -5.005568 0.953147 -0.979324 32 1 0 -5.683184 -1.439208 -0.461210 33 1 0 -4.043524 -2.855550 0.462556 34 1 0 -1.835874 -2.225680 1.089064 35 1 0 -4.215770 -1.362802 -1.428533 36 1 0 -4.222639 -1.625340 1.501391 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4545283 0.2224484 0.1740882 Standard basis: 6-31G(d) (6D, 7F) There are 340 symmetry adapted cartesian basis functions of A symmetry. There are 340 symmetry adapted basis functions of A symmetry. 340 basis functions, 672 primitive gaussians, 340 cartesian basis functions 83 alpha electrons 83 beta electrons nuclear repulsion energy 2084.1766125619 Hartrees. NAtoms= 36 NActive= 36 NUniq= 36 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= 340 RedAO= T EigKep= 3.81D-04 NBF= 340 NBsUse= 340 1.00D-06 EigRej= -1.00D+00 NBFU= 340 Initial guess from the checkpoint file: "gau.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999598 -0.012414 0.002571 0.025379 Ang= -3.25 deg. ExpMin= 9.98D-02 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 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) = -1646.86975160 A.U. after 16 cycles NFock= 16 Conv=0.39D-08 -V/T= 2.0012 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 -0.005192469 0.002429436 -0.000447539 2 1 -0.003188181 0.000399506 0.001237207 3 1 -0.001164444 -0.000603576 0.000730690 4 1 -0.003090931 0.000288998 -0.001005430 5 8 0.000213254 0.003195782 0.007232429 6 15 0.009452622 0.010663846 -0.045616397 7 7 0.035597662 0.029692511 0.059620430 8 8 -0.015956523 -0.018614235 0.004240889 9 8 0.006285194 0.000595017 0.002812382 10 6 0.002441509 -0.002583509 -0.000292888 11 1 -0.001477890 -0.003539906 -0.000318692 12 1 0.000442635 -0.003634371 0.001794175 13 1 -0.001352848 -0.000907383 0.001545339 14 16 -0.060128065 -0.048849936 -0.030912665 15 6 -0.002655636 0.004614662 -0.006720809 16 8 0.009751024 0.031645165 -0.014607220 17 8 0.025020704 -0.005297719 0.001956222 18 6 0.006288686 -0.004240929 0.007875397 19 6 -0.015004973 0.005948129 0.029750473 20 6 -0.010554137 -0.012462456 0.015692551 21 6 0.005033341 0.006164384 -0.010754613 22 6 -0.002306592 -0.003569833 -0.002864616 23 1 0.003563211 0.001448325 -0.002424417 24 1 -0.000165040 -0.000896765 -0.002830177 25 1 -0.000658951 0.001268107 0.002440757 26 6 0.002334453 -0.008461839 -0.001457178 27 6 0.002646417 0.003949014 -0.002002454 28 7 -0.009697598 0.004968028 -0.010954648 29 6 0.043449479 0.006666148 -0.015042007 30 1 -0.000207081 0.000343874 0.001071168 31 1 -0.001947984 0.002669788 -0.000215183 32 1 0.002554210 0.000112405 0.001911844 33 1 -0.002060678 -0.002641778 0.001406462 34 1 -0.016535415 0.000497106 0.000146906 35 1 -0.003323962 -0.001540675 0.001613572 36 1 0.001594994 0.000284677 0.005388043 ------------------------------------------------------------------- Cartesian Forces: Max 0.060128065 RMS 0.014498862 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.089632004 RMS 0.009404374 Search for a local minimum. Step number 5 out of a maximum of 195 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -5.88D-02 DEPred=-6.28D-02 R= 9.37D-01 TightC=F SS= 1.41D+00 RLast= 6.71D-01 DXNew= 1.4270D+00 2.0134D+00 Trust test= 9.37D-01 RLast= 6.71D-01 DXMaxT set to 1.43D+00 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00227 0.00230 0.00231 0.00300 0.00558 Eigenvalues --- 0.00724 0.00873 0.01055 0.01128 0.01262 Eigenvalues --- 0.01329 0.01501 0.01728 0.01829 0.01877 Eigenvalues --- 0.02139 0.02396 0.02572 0.03469 0.03510 Eigenvalues --- 0.03583 0.04664 0.05256 0.05754 0.06093 Eigenvalues --- 0.06377 0.07597 0.07887 0.08797 0.09125 Eigenvalues --- 0.09374 0.09781 0.09808 0.10224 0.10276 Eigenvalues --- 0.10281 0.11945 0.12082 0.12416 0.13237 Eigenvalues --- 0.14426 0.15498 0.15974 0.15996 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16037 Eigenvalues --- 0.16618 0.17912 0.18688 0.19006 0.19398 Eigenvalues --- 0.20918 0.21971 0.22138 0.22412 0.22643 Eigenvalues --- 0.23506 0.23668 0.24212 0.24683 0.24958 Eigenvalues --- 0.24999 0.26687 0.27112 0.28458 0.30696 Eigenvalues --- 0.30870 0.31926 0.33127 0.33392 0.33522 Eigenvalues --- 0.33580 0.33597 0.33693 0.33722 0.33957 Eigenvalues --- 0.34085 0.34475 0.34686 0.34757 0.34831 Eigenvalues --- 0.34858 0.35272 0.35665 0.37279 0.37648 Eigenvalues --- 0.37907 0.37996 0.40678 0.41870 0.43000 Eigenvalues --- 0.48625 0.50746 0.52834 0.53714 0.56259 Eigenvalues --- 0.58702 0.66467 RFO step: Lambda=-5.76758971D-02 EMin= 2.27444276D-03 Quartic linear search produced a step of 0.18010. Iteration 1 RMS(Cart)= 0.33343146 RMS(Int)= 0.02159417 Iteration 2 RMS(Cart)= 0.12910670 RMS(Int)= 0.00313594 Iteration 3 RMS(Cart)= 0.01096422 RMS(Int)= 0.00068392 Iteration 4 RMS(Cart)= 0.00002141 RMS(Int)= 0.00068390 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00068390 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04120 0.00180 0.00012 0.00443 0.00455 2.04575 R2 2.04031 0.00100 0.00068 0.00101 0.00169 2.04200 R3 2.03174 0.00264 0.00013 0.00440 0.00453 2.03626 R4 2.66312 0.01192 -0.00232 0.02996 0.02764 2.69076 R5 3.04354 0.01397 -0.00171 0.03686 0.03515 3.07869 R6 3.06348 -0.00550 0.00157 -0.00965 -0.00808 3.05541 R7 2.71822 0.02026 0.01063 0.07105 0.08168 2.79990 R8 3.02508 0.01202 0.00052 0.02868 0.02920 3.05428 R9 3.09475 -0.03647 -0.09185 -0.29109 -0.38293 2.71182 R10 2.65922 0.01018 -0.00364 0.02217 0.01853 2.67776 R11 2.03061 0.00318 0.00024 0.00600 0.00623 2.03684 R12 2.03678 0.00225 0.00015 0.00524 0.00539 2.04217 R13 2.04778 0.00183 0.00086 0.00394 0.00479 2.05258 R14 3.45211 0.01301 -0.00262 0.04240 0.03978 3.49190 R15 2.67790 0.03296 -0.00243 0.05576 0.05333 2.73123 R16 2.67467 0.02470 -0.00356 0.03809 0.03453 2.70920 R17 2.54023 0.01176 0.00310 0.01970 0.02279 2.56302 R18 2.66050 -0.00267 -0.00408 -0.00882 -0.01295 2.64755 R19 2.72967 0.01390 0.00064 0.03888 0.03954 2.76921 R20 2.01854 -0.00252 -0.00023 -0.00391 -0.00414 2.01440 R21 2.80438 -0.00900 0.00503 -0.01085 -0.00581 2.79857 R22 2.55611 -0.02181 0.02952 -0.06810 -0.03822 2.51789 R23 2.50866 0.01546 -0.00265 0.03255 0.02991 2.53857 R24 2.86247 -0.00192 0.00239 -0.00290 -0.00093 2.86155 R25 2.71036 0.00075 0.00565 0.00755 0.01316 2.72352 R26 2.03224 -0.00098 0.00016 -0.00156 -0.00139 2.03085 R27 2.03693 -0.00167 -0.00011 -0.00362 -0.00373 2.03320 R28 2.87770 -0.00414 0.00213 -0.01117 -0.00905 2.86865 R29 2.05664 0.00017 -0.00056 -0.00053 -0.00109 2.05556 R30 2.03715 0.00298 -0.00023 0.00623 0.00600 2.04315 R31 2.86583 -0.00244 0.00337 0.00145 0.00454 2.87036 R32 2.03477 0.00197 -0.00047 0.00346 0.00299 2.03776 R33 2.03583 0.00232 -0.00025 0.00469 0.00444 2.04027 R34 2.77976 -0.00230 -0.00083 -0.00734 -0.00772 2.77204 R35 1.90680 0.00335 -0.00045 0.00619 0.00574 1.91253 R36 1.91200 0.00300 -0.00036 0.00585 0.00549 1.91749 R37 2.02804 0.00058 -0.00064 -0.00010 -0.00075 2.02729 A1 1.92399 -0.00205 -0.00151 -0.00940 -0.01095 1.91304 A2 1.92410 -0.00249 -0.00167 -0.01074 -0.01248 1.91162 A3 1.84754 0.00373 0.00045 0.00948 0.00987 1.85742 A4 1.90535 -0.00152 -0.00064 -0.00700 -0.00772 1.89763 A5 1.93897 0.00050 0.00182 0.00690 0.00865 1.94763 A6 1.92352 0.00193 0.00159 0.01106 0.01258 1.93610 A7 2.08665 0.00143 -0.00127 0.00989 0.00861 2.09526 A8 1.90112 -0.00104 -0.00840 -0.01568 -0.02410 1.87702 A9 1.95253 -0.00925 0.00585 -0.02073 -0.01464 1.93789 A10 1.72257 0.00942 -0.00368 0.03518 0.03121 1.75378 A11 1.97349 0.01216 0.00477 0.04441 0.04929 2.02279 A12 1.88806 -0.00129 -0.00706 -0.01554 -0.02264 1.86542 A13 2.00832 -0.01045 0.00691 -0.03053 -0.02342 1.98490 A14 2.11942 0.08963 -0.00058 0.27654 0.27597 2.39539 A15 2.09528 0.00053 0.00133 0.00730 0.00863 2.10391 A16 1.91779 0.00198 0.00254 0.01131 0.01377 1.93156 A17 1.84771 0.00445 0.00011 0.01395 0.01398 1.86169 A18 1.93446 0.00066 0.00192 0.00407 0.00592 1.94038 A19 1.92972 -0.00280 -0.00170 -0.01121 -0.01300 1.91672 A20 1.91373 -0.00219 -0.00115 -0.00918 -0.01041 1.90332 A21 1.91972 -0.00192 -0.00162 -0.00824 -0.00992 1.90980 A22 2.03945 0.02215 0.01008 0.07737 0.08744 2.12689 A23 1.86090 0.00501 -0.01155 0.02150 0.01056 1.87146 A24 1.97317 0.00201 -0.00545 0.01085 0.00585 1.97902 A25 1.71580 -0.00910 -0.00335 -0.03835 -0.04224 1.67356 A26 1.76535 -0.01188 -0.00201 -0.04686 -0.04946 1.71589 A27 2.10157 -0.00792 0.01487 -0.02555 -0.01244 2.08913 A28 2.23214 0.01699 0.00560 0.05284 0.05831 2.29046 A29 1.98188 -0.00933 -0.00277 -0.02882 -0.03163 1.95025 A30 2.06863 -0.00770 -0.00289 -0.02460 -0.02753 2.04110 A31 2.08564 0.00517 0.00198 0.01596 0.01800 2.10364 A32 2.14921 -0.00544 -0.00063 -0.02084 -0.02153 2.12769 A33 2.04794 0.00025 -0.00139 0.00460 0.00314 2.05108 A34 2.10855 -0.00157 -0.00026 -0.00189 -0.00240 2.10615 A35 2.04946 -0.00011 0.00086 -0.00034 0.00005 2.04952 A36 2.12508 0.00170 -0.00059 0.00235 0.00243 2.12751 A37 2.05813 -0.00301 -0.00186 -0.01481 -0.01652 2.04161 A38 2.06225 0.00139 -0.00337 0.00454 0.00102 2.06327 A39 2.16166 0.00161 0.00520 0.01013 0.01534 2.17701 A40 2.08401 0.00316 0.00057 0.00849 0.00908 2.09309 A41 2.10889 0.00126 0.00171 0.00740 0.00908 2.11798 A42 2.09021 -0.00442 -0.00228 -0.01594 -0.01824 2.07197 A43 2.16010 0.00393 0.00238 0.01649 0.01883 2.17893 A44 2.02864 0.00023 -0.00123 0.00128 0.00006 2.02871 A45 2.09432 -0.00416 -0.00116 -0.01786 -0.01902 2.07529 A46 1.93150 -0.00282 0.00374 -0.00776 -0.00431 1.92719 A47 1.89716 0.00154 0.00218 0.00979 0.01188 1.90904 A48 1.93524 0.00106 -0.00304 0.00070 -0.00223 1.93300 A49 1.92540 0.00135 -0.00011 0.00347 0.00340 1.92880 A50 1.91251 -0.00097 -0.00324 -0.01021 -0.01346 1.89905 A51 1.86080 0.00000 0.00042 0.00472 0.00512 1.86592 A52 1.89104 -0.00269 0.00502 -0.00787 -0.00359 1.88745 A53 1.98455 0.00154 0.00359 0.01060 0.01410 1.99864 A54 1.93212 0.00106 -0.00134 0.00392 0.00303 1.93515 A55 1.88503 0.00085 -0.00505 -0.00241 -0.00712 1.87791 A56 1.85452 -0.00068 -0.00293 -0.00924 -0.01210 1.84242 A57 1.91132 -0.00027 0.00028 0.00329 0.00324 1.91457 A58 1.94626 0.00037 0.00248 0.01366 0.01678 1.96304 A59 1.91728 -0.00028 0.00006 -0.00232 -0.00215 1.91513 A60 1.93185 -0.00042 0.00057 -0.00378 -0.00386 1.92800 A61 1.93324 0.00040 0.00207 0.00076 0.00223 1.93547 A62 1.87269 0.00071 -0.00226 0.00017 -0.00200 1.87069 A63 1.86025 -0.00082 -0.00316 -0.00952 -0.01260 1.84765 A64 2.08016 0.00244 -0.00036 0.01235 0.00909 2.08925 A65 2.12754 0.00208 0.01293 0.02643 0.03511 2.16265 A66 1.99569 -0.00080 0.00186 0.00549 0.00197 1.99766 D1 -3.13861 0.00005 0.00037 0.00107 0.00143 -3.13719 D2 1.05596 -0.00001 0.00092 0.00286 0.00380 1.05976 D3 -1.05820 0.00027 -0.00052 -0.00034 -0.00088 -1.05908 D4 2.29206 -0.00118 -0.00014 -0.02622 -0.02635 2.26570 D5 0.09752 -0.00954 -0.00441 -0.05719 -0.06163 0.03589 D6 -2.02395 0.00118 -0.01278 -0.03286 -0.04563 -2.06958 D7 1.05148 0.00633 -0.00211 0.02573 0.02405 1.07553 D8 -3.04938 0.00222 0.00270 0.01866 0.02138 -3.02799 D9 -0.80396 -0.00342 0.00989 -0.00060 0.00885 -0.79512 D10 1.52118 -0.00168 0.01025 0.02198 0.03217 1.55336 D11 -2.78451 0.00077 -0.00329 0.01489 0.01153 -2.77297 D12 -0.55894 0.00801 0.00264 0.03806 0.04082 -0.51812 D13 -0.47256 -0.00317 -0.00086 -0.05857 -0.05948 -0.53204 D14 -2.36926 -0.00599 0.00513 -0.06298 -0.05844 -2.42769 D15 1.56608 -0.00128 -0.00022 -0.05615 -0.05574 1.51034 D16 1.01434 -0.00098 -0.00049 -0.00788 -0.00839 1.00595 D17 3.09849 -0.00070 -0.00110 -0.00717 -0.00824 3.09025 D18 -1.10357 0.00001 -0.00194 -0.00655 -0.00849 -1.11206 D19 0.63232 0.00451 0.01001 0.06349 0.07369 0.70601 D20 -2.54502 0.00261 0.00734 0.04293 0.05015 -2.49488 D21 2.61240 0.01323 -0.00156 0.09463 0.09195 2.70436 D22 -0.56494 0.01133 -0.00423 0.07407 0.06841 -0.49653 D23 -1.51741 -0.00184 0.01255 0.04043 0.05438 -1.46303 D24 1.58844 -0.00374 0.00988 0.01987 0.03083 1.61927 D25 3.11900 -0.00075 -0.00156 -0.00963 -0.01167 3.10734 D26 0.00826 0.00015 0.00003 0.00121 0.00088 0.00914 D27 0.01471 0.00122 0.00122 0.01179 0.01282 0.02754 D28 -3.09604 0.00213 0.00281 0.02263 0.02537 -3.07067 D29 -3.13500 0.00036 0.00109 0.00724 0.00742 -3.12758 D30 0.02404 0.00090 0.00209 0.01342 0.01481 0.03885 D31 -0.02552 -0.00079 -0.00119 -0.00947 -0.01048 -0.03600 D32 3.13352 -0.00024 -0.00020 -0.00329 -0.00309 3.13043 D33 0.02377 -0.00071 0.00001 -0.00573 -0.00561 0.01816 D34 -3.13167 0.00057 0.00076 0.00384 0.00461 -3.12706 D35 3.13629 -0.00167 -0.00148 -0.01641 -0.01806 3.11822 D36 -0.01915 -0.00038 -0.00073 -0.00684 -0.00785 -0.02700 D37 -0.05434 -0.00003 -0.00143 -0.00302 -0.00460 -0.05893 D38 3.13648 0.00037 -0.00096 -0.00034 -0.00163 3.13486 D39 3.10171 -0.00136 -0.00222 -0.01298 -0.01526 3.08645 D40 0.00934 -0.00096 -0.00175 -0.01030 -0.01229 -0.00295 D41 3.04404 0.00289 0.01059 0.03412 0.04540 3.08944 D42 0.34470 -0.00669 -0.02021 -0.08340 -0.10553 0.23917 D43 -0.11154 0.00417 0.01134 0.04374 0.05571 -0.05583 D44 -2.81088 -0.00542 -0.01946 -0.07378 -0.09522 -2.90610 D45 0.04399 0.00065 0.00152 0.00609 0.00779 0.05178 D46 -3.11022 0.00017 0.00052 0.00145 0.00191 -3.10831 D47 3.13332 0.00021 0.00077 0.00301 0.00408 3.13741 D48 -0.02089 -0.00028 -0.00023 -0.00163 -0.00180 -0.02269 D49 -0.44841 -0.00234 -0.00385 -0.01632 -0.02015 -0.46856 D50 1.66860 -0.00144 -0.00037 -0.01054 -0.01091 1.65768 D51 -2.57453 0.00009 -0.00027 0.00146 0.00122 -2.57331 D52 2.74556 -0.00177 -0.00314 -0.01269 -0.01592 2.72964 D53 -1.42062 -0.00087 0.00034 -0.00691 -0.00668 -1.42730 D54 0.61944 0.00066 0.00045 0.00508 0.00545 0.62489 D55 -0.00614 -0.00003 -0.00030 0.00024 -0.00013 -0.00626 D56 3.11739 -0.00054 -0.00133 -0.00596 -0.00751 3.10988 D57 -3.13525 0.00041 0.00067 0.00466 0.00541 -3.12984 D58 -0.01172 -0.00011 -0.00035 -0.00154 -0.00197 -0.01370 D59 0.95493 -0.00023 0.00327 -0.00197 0.00108 0.95601 D60 3.05080 -0.00004 0.00258 -0.00376 -0.00148 3.04932 D61 -1.07217 0.00157 0.00458 0.01158 0.01606 -1.05611 D62 -1.14530 -0.00120 -0.00173 -0.01144 -0.01322 -1.15852 D63 0.95057 -0.00102 -0.00242 -0.01324 -0.01578 0.93479 D64 3.11079 0.00060 -0.00042 0.00211 0.00175 3.11254 D65 3.09435 -0.00142 -0.00022 -0.01313 -0.01340 3.08095 D66 -1.09296 -0.00124 -0.00091 -0.01492 -0.01596 -1.10892 D67 1.06726 0.00038 0.00110 0.00042 0.00158 1.06883 D68 -1.07481 0.00226 0.00741 0.02686 0.03377 -1.04104 D69 3.05820 0.00169 0.00308 0.01812 0.02072 3.07892 D70 1.00860 0.00311 0.00658 0.03351 0.03971 1.04831 D71 3.05140 0.00150 0.00301 0.02024 0.02317 3.07458 D72 0.90123 0.00093 -0.00133 0.01150 0.01012 0.91135 D73 -1.14837 0.00236 0.00217 0.02689 0.02912 -1.11925 D74 1.00197 0.00174 0.00691 0.02240 0.02903 1.03100 D75 -1.14820 0.00117 0.00257 0.01366 0.01598 -1.13222 D76 3.08538 0.00260 0.00607 0.02904 0.03497 3.12035 D77 0.65390 -0.00360 -0.01599 -0.04660 -0.06276 0.59113 D78 -2.89791 0.00592 0.01637 0.06741 0.08249 -2.81541 D79 2.79495 -0.00341 -0.01279 -0.03944 -0.05191 2.74303 D80 -0.75686 0.00611 0.01957 0.07456 0.09334 -0.66351 D81 -1.46428 -0.00377 -0.01675 -0.05031 -0.06691 -1.53119 D82 1.26710 0.00576 0.01562 0.06370 0.07835 1.34545 Item Value Threshold Converged? Maximum Force 0.089632 0.000450 NO RMS Force 0.009404 0.000300 NO Maximum Displacement 1.406707 0.001800 NO RMS Displacement 0.449325 0.001200 NO Predicted change in Energy=-4.363219D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.169881 -0.276083 -0.136070 2 1 0 0.783215 0.304941 0.691485 3 1 0 0.907018 -1.315762 -0.003329 4 1 0 0.735393 0.075707 -1.057246 5 8 0 2.581325 -0.088246 -0.135065 6 15 0 3.502455 -0.819600 -1.262382 7 7 0 4.461161 0.307276 -1.914487 8 8 0 2.667254 -1.588503 -2.214483 9 8 0 4.437364 -1.744903 -0.323209 10 6 0 4.028708 -3.054090 0.033076 11 1 0 3.853171 -3.650681 -0.847279 12 1 0 4.833933 -3.483353 0.612035 13 1 0 3.123680 -3.032918 0.633289 14 16 0 5.494490 1.197827 -1.468988 15 6 0 5.521635 1.878935 0.248521 16 8 0 5.280038 2.466104 -2.128070 17 8 0 6.799666 0.604711 -1.477424 18 6 0 5.244086 1.301218 1.443818 19 6 0 5.384088 2.061734 2.688578 20 6 0 5.808581 3.480312 2.663538 21 6 0 6.121110 4.001794 1.465631 22 6 0 5.973398 3.204881 0.273892 23 1 0 4.956740 0.277661 1.521692 24 1 0 6.466641 5.014887 1.369779 25 1 0 6.200292 3.648391 -0.679746 26 6 0 5.926567 4.215708 3.981974 27 6 0 4.993937 3.606778 5.013380 28 7 0 5.298306 2.121661 5.107924 29 6 0 5.111514 1.428430 3.828731 30 1 0 6.957005 4.173541 4.327844 31 1 0 5.677911 5.260960 3.861215 32 1 0 5.089258 4.022764 6.003673 33 1 0 4.729780 1.701842 5.832365 34 1 0 5.005603 0.364099 3.911657 35 1 0 3.966281 3.671762 4.688758 36 1 0 6.261516 1.974215 5.390922 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082565 0.000000 3 H 1.080578 1.767702 0.000000 4 H 1.077545 1.764340 1.753962 0.000000 5 O 1.423888 2.017667 2.080252 2.069967 0.000000 6 P 2.646675 3.532202 2.927060 2.915524 1.629172 7 N 3.786238 4.507591 4.349564 3.830121 2.618504 8 O 2.878259 3.947073 2.839370 2.800156 2.565567 9 O 3.587325 4.310948 3.570690 4.190229 2.494953 10 C 3.989840 4.716971 3.573242 4.672296 3.304454 11 H 4.369642 5.238260 3.852780 4.863187 3.849128 12 H 4.926613 5.546692 4.527447 5.679034 4.142360 13 H 3.465455 4.077066 2.875325 4.269118 3.091214 14 S 4.759341 5.259372 5.432420 4.906902 3.452516 15 C 4.871322 5.012614 5.618203 5.278709 3.558422 16 O 5.327387 5.730788 6.159573 5.245422 4.216613 17 O 5.854016 6.402476 6.370594 6.101786 4.480683 18 C 4.645758 4.632271 5.268109 5.299576 3.393196 19 C 5.586015 5.314389 6.220771 6.291730 4.522263 20 C 6.592864 6.263089 7.357977 7.153517 5.566146 21 C 6.736493 6.539047 7.590849 7.126360 5.640987 22 C 5.946339 5.960035 6.795679 6.245025 4.745323 23 H 4.170744 4.255384 4.611391 4.950906 2.919131 24 H 7.636597 7.412489 8.536507 7.945637 6.588036 25 H 6.403289 6.511808 7.288285 6.540007 5.230302 26 C 7.730494 7.250895 8.466148 8.335564 6.831155 27 C 7.497790 6.878305 8.130294 8.213170 6.780884 28 N 7.091723 6.572020 7.564667 7.938226 6.305126 29 C 5.844782 5.462482 6.316094 6.697243 4.941036 30 H 8.556664 8.142780 9.246288 9.192383 7.564851 31 H 8.182877 7.652931 8.997188 8.689453 7.360239 32 H 8.458017 7.783544 9.059529 9.186511 7.802195 33 H 7.225461 6.629884 7.600971 8.128111 6.590182 34 H 5.613082 5.310515 5.911636 6.558038 4.738955 35 H 6.832591 6.119280 7.500011 7.509115 6.270968 36 H 7.844503 7.408304 8.282061 8.701795 6.952272 6 7 8 9 10 6 P 0.000000 7 N 1.616851 0.000000 8 O 1.481644 2.627180 0.000000 9 O 1.616257 2.596954 2.595124 0.000000 10 C 2.635925 3.908810 3.008825 1.417007 0.000000 11 H 2.882765 4.144153 2.743761 2.061049 1.077850 12 H 3.518786 4.570682 4.034125 2.013493 1.080670 13 H 2.938675 4.408731 3.225595 2.073556 1.086176 14 S 2.842693 1.435034 4.038894 3.330163 4.741678 15 C 3.693509 2.876339 5.122208 3.825536 5.158487 16 O 3.834719 2.318775 4.824307 4.658348 6.058788 17 O 3.598125 2.397519 4.736061 3.526098 4.831836 18 C 3.854175 3.588747 5.326699 3.612760 4.736670 19 C 5.239534 5.011799 6.689202 4.945466 5.921182 20 C 6.262612 5.730796 7.704279 6.172825 7.265376 21 C 6.127417 5.275424 7.531519 6.249758 7.497723 22 C 4.966099 3.933443 6.332386 5.216923 6.558545 23 H 3.327160 3.471858 4.762701 2.786427 3.765340 24 H 7.053787 6.080293 8.419444 7.258026 8.534558 25 H 5.251736 3.963864 6.500987 5.685302 7.081464 26 C 7.663805 7.224369 9.094398 7.502080 8.487969 27 C 7.823205 7.691938 9.200348 7.578222 8.372709 28 N 7.242713 7.301169 8.620058 6.722257 7.358964 29 C 5.793284 5.887656 7.183086 5.269072 5.972641 30 H 8.253242 7.755253 9.716232 7.937813 8.902731 31 H 8.243608 7.705726 9.638118 8.254119 9.301321 32 H 8.874795 8.769072 10.241607 8.586058 9.319585 33 H 7.628855 7.875957 8.934884 7.060925 7.532738 34 H 5.516455 5.851803 6.841792 4.764963 5.261343 35 H 7.470176 7.427485 8.775682 7.394728 8.180242 36 H 7.725559 7.706424 9.135309 7.057667 7.679570 11 12 13 14 15 11 H 0.000000 12 H 1.766208 0.000000 13 H 1.762348 1.768702 0.000000 14 S 5.156403 5.165312 5.285784 0.000000 15 C 5.878879 5.418414 5.479465 1.847832 0.000000 16 O 6.410260 6.565304 6.520293 1.445304 2.459944 17 O 5.214142 4.994218 5.585725 1.433646 2.497178 18 C 5.630726 4.873623 4.892628 2.925378 1.356292 19 C 6.890406 5.946654 5.940466 4.247809 2.450758 20 C 8.185386 7.324700 7.331628 4.731402 2.911881 21 C 8.309842 7.642831 7.691849 4.106929 2.519376 22 C 7.262996 6.793025 6.867327 2.700971 1.401022 23 H 4.718237 3.871406 3.887068 3.174909 2.122298 24 H 9.318672 8.686772 8.745569 4.855268 3.461857 25 H 7.668996 7.375460 7.471913 2.669517 2.110267 26 C 9.460483 8.475015 8.462413 6.245581 4.423024 27 C 9.397840 8.346700 8.171207 6.933592 5.095860 28 N 8.418598 7.200336 7.163870 6.644376 4.870584 29 C 7.017540 5.877907 5.836604 5.316547 3.631674 30 H 9.881000 8.771699 8.959753 6.678105 4.895547 31 H 10.242898 9.366562 9.259158 6.704757 4.951169 32 H 10.360754 9.245364 9.082245 7.999072 6.156682 33 H 8.604395 7.358597 7.213037 7.358572 5.642492 34 H 6.331985 5.071475 5.082229 5.466759 3.997447 35 H 9.180342 8.280590 7.880961 6.809818 5.034785 36 H 8.738120 7.393294 7.586334 6.946184 5.196228 16 17 18 19 20 16 O 0.000000 17 O 2.489456 0.000000 18 C 3.757212 3.382101 0.000000 19 C 4.834712 4.634906 1.465405 0.000000 20 C 4.926204 5.137986 2.560239 1.480941 0.000000 21 C 3.997554 4.545567 2.839500 2.408865 1.343353 22 C 2.606906 3.242022 2.350438 2.735832 2.411107 23 H 4.267853 3.535256 1.065974 2.174205 3.505199 24 H 4.487680 5.259955 3.910430 3.410611 2.112291 25 H 2.083822 3.203049 3.306521 3.811729 3.370346 26 C 6.388408 6.603531 3.924572 2.570362 1.514266 27 C 7.237632 7.375880 4.256754 2.818525 2.490261 28 N 7.244211 6.922574 3.755228 2.421608 2.842769 29 C 6.048855 5.628823 2.391979 1.332411 2.460447 30 H 6.885230 6.816337 4.416100 3.101772 2.137606 31 H 6.621259 7.172173 4.659568 3.420008 2.149933 32 H 8.281597 8.400917 5.312538 3.862955 3.459506 33 H 8.015948 7.676011 4.436705 3.231260 3.790545 34 H 6.400941 5.684958 2.650526 2.126297 3.451573 35 H 7.046185 7.446924 4.216859 2.933102 2.744493 36 H 7.598717 7.024196 4.131309 2.842570 3.148349 21 22 23 24 25 21 C 0.000000 22 C 1.441226 0.000000 23 H 3.902315 3.340541 0.000000 24 H 1.074681 2.172644 4.974354 0.000000 25 H 2.175731 1.075922 4.213617 2.477662 0.000000 26 C 2.532901 3.843675 4.743603 2.784588 4.704084 27 C 3.743405 4.856296 4.824551 4.174621 5.819683 28 N 4.180694 4.999698 4.046982 4.869240 6.053231 29 C 3.636719 4.066387 2.582761 4.554722 5.141987 30 H 2.986718 4.282560 5.201292 3.114237 5.091597 31 H 2.742399 4.145319 5.552182 2.624862 4.847019 32 H 4.653921 5.855001 5.842219 4.935025 6.785473 33 H 5.127762 5.890869 4.545515 5.823026 6.954067 34 H 4.523297 4.715930 2.392027 5.497782 5.770168 35 H 3.891113 4.872119 4.746709 4.367082 5.814825 36 H 4.420260 5.270820 4.421728 5.045528 6.297589 26 27 28 29 30 26 C 0.000000 27 C 1.518023 0.000000 28 N 2.459169 1.518931 0.000000 29 C 2.908043 2.482422 1.466900 0.000000 30 H 1.087753 2.155184 2.751367 3.345234 0.000000 31 H 1.081187 2.128761 3.399056 3.874294 1.742500 32 H 2.196721 1.078337 2.111934 3.385475 2.513885 33 H 3.343018 2.090286 1.012069 2.057918 3.651494 34 H 3.960809 3.424748 2.146102 1.072797 4.300353 35 H 2.153635 1.079667 2.086338 2.661531 3.053928 36 H 2.668636 2.101085 1.014693 2.015150 2.539858 31 32 33 34 35 31 H 0.000000 32 H 2.543574 0.000000 33 H 4.177524 2.354835 0.000000 34 H 4.943055 4.215372 2.356853 0.000000 35 H 2.477913 1.764449 2.402364 3.553127 0.000000 36 H 3.671961 2.438485 1.617181 2.521511 2.939865 36 36 H 0.000000 Stoichiometry C11H16N2O5PS(1+) Framework group C1[X(C11H16N2O5PS)] Deg. of freedom 102 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 2.338398 -2.086446 -2.190370 2 1 0 1.486462 -2.514227 -2.703356 3 1 0 2.950266 -2.877665 -1.781422 4 1 0 2.930140 -1.516918 -2.887924 5 8 0 1.812520 -1.248318 -1.166431 6 15 0 2.821651 -0.427029 -0.185952 7 7 0 2.337344 1.115498 -0.169688 8 8 0 4.235468 -0.657444 -0.564500 9 8 0 2.420361 -1.060064 1.246012 10 6 0 3.073902 -2.220980 1.728783 11 1 0 4.137870 -2.060348 1.791463 12 1 0 2.673941 -2.414830 2.713821 13 1 0 2.881554 -3.075361 1.086276 14 16 0 1.165519 1.847981 0.217113 15 6 0 -0.524362 1.106802 0.119946 16 8 0 0.941606 2.860164 -0.789988 17 8 0 1.153236 2.210962 1.603992 18 6 0 -0.973519 -0.137246 0.420166 19 6 0 -2.395839 -0.466089 0.292574 20 6 0 -3.364998 0.545430 -0.187784 21 6 0 -2.889839 1.778769 -0.427986 22 6 0 -1.482221 2.048956 -0.277186 23 1 0 -0.323868 -0.896449 0.791467 24 1 0 -3.536784 2.574416 -0.749461 25 1 0 -1.114857 3.034843 -0.502309 26 6 0 -4.819965 0.143065 -0.306846 27 6 0 -4.938575 -1.352236 -0.540083 28 7 0 -4.192254 -2.065396 0.574171 29 6 0 -2.771901 -1.701678 0.620017 30 1 0 -5.349295 0.430735 0.598837 31 1 0 -5.295220 0.662604 -1.127320 32 1 0 -5.950295 -1.725337 -0.545613 33 1 0 -4.305547 -3.066223 0.475209 34 1 0 -2.153937 -2.391777 1.161105 35 1 0 -4.439630 -1.639952 -1.453294 36 1 0 -4.591507 -1.828965 1.476555 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4740876 0.1836295 0.1532314 Standard basis: 6-31G(d) (6D, 7F) There are 340 symmetry adapted cartesian basis functions of A symmetry. There are 340 symmetry adapted basis functions of A symmetry. 340 basis functions, 672 primitive gaussians, 340 cartesian basis functions 83 alpha electrons 83 beta electrons nuclear repulsion energy 2026.5059151530 Hartrees. NAtoms= 36 NActive= 36 NUniq= 36 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= 340 RedAO= T EigKep= 4.22D-04 NBF= 340 NBsUse= 340 1.00D-06 EigRej= -1.00D+00 NBFU= 340 Initial guess from the checkpoint file: "gau.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.998417 -0.008346 0.007877 -0.055070 Ang= -6.45 deg. ExpMin= 9.98D-02 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 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) = -1646.87517103 A.U. after 17 cycles NFock= 17 Conv=0.52D-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 -0.001028757 0.002042178 -0.000615436 2 1 0.000962696 -0.000372428 -0.000360442 3 1 0.001874394 -0.000100432 0.000163345 4 1 0.000528960 0.000501280 -0.001452562 5 8 0.011821758 -0.002370466 -0.005585259 6 15 -0.025174578 -0.025965239 -0.030629032 7 7 -0.100726064 -0.081430934 0.020319206 8 8 0.023682688 0.019582844 0.029184887 9 8 -0.002634211 0.013891240 -0.004250875 10 6 -0.001780616 -0.002242213 0.000318655 11 1 0.000018092 0.000417191 -0.001287691 12 1 -0.000049419 0.000454935 -0.000294410 13 1 0.001524751 0.001110561 -0.000505254 14 16 0.073048407 0.058962812 -0.016024175 15 6 -0.016427414 -0.013028296 0.010037270 16 8 0.017852984 0.011401369 0.001919135 17 8 0.012093098 0.008841151 0.006706613 18 6 0.008983413 0.006633302 -0.007764613 19 6 -0.007650376 0.003679320 0.000896204 20 6 -0.001994265 -0.006360365 -0.002744300 21 6 -0.001628410 -0.003894073 0.000772796 22 6 0.004018933 0.016434686 0.006462741 23 1 -0.005121705 -0.006888234 -0.002515883 24 1 -0.000306097 -0.000561492 -0.000943170 25 1 0.000378058 0.000327376 0.000986053 26 6 0.000855297 -0.002588662 -0.002463314 27 6 -0.001533853 -0.001804209 -0.001776608 28 7 -0.003615568 0.001335825 -0.003024818 29 6 0.022778730 -0.000412749 -0.000685525 30 1 0.000164045 0.000224832 0.000180883 31 1 -0.000109568 0.000817247 -0.000768368 32 1 0.002821806 0.000891447 0.000058784 33 1 -0.001152141 -0.001587551 -0.001081822 34 1 -0.010761796 0.000568530 0.000095401 35 1 -0.001483321 -0.000121803 0.002407148 36 1 -0.000229953 0.001611021 0.004264436 ------------------------------------------------------------------- Cartesian Forces: Max 0.100726064 RMS 0.017598901 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.110180323 RMS 0.011728203 Search for a local minimum. Step number 6 out of a maximum of 195 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -5.42D-03 DEPred=-4.36D-02 R= 1.24D-01 Trust test= 1.24D-01 RLast= 6.23D-01 DXMaxT set to 1.43D+00 ITU= 0 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00231 0.00241 0.00300 0.00556 Eigenvalues --- 0.00620 0.00865 0.00975 0.01121 0.01249 Eigenvalues --- 0.01319 0.01483 0.01727 0.01838 0.01866 Eigenvalues --- 0.02149 0.02386 0.02577 0.03420 0.03512 Eigenvalues --- 0.03601 0.04599 0.05271 0.05801 0.06324 Eigenvalues --- 0.07594 0.07743 0.07921 0.09046 0.09525 Eigenvalues --- 0.09655 0.09690 0.10152 0.10175 0.10340 Eigenvalues --- 0.11623 0.11991 0.12346 0.12899 0.14439 Eigenvalues --- 0.15201 0.15479 0.15931 0.15994 0.15995 Eigenvalues --- 0.16000 0.16000 0.16000 0.16002 0.16089 Eigenvalues --- 0.16462 0.16790 0.18732 0.19012 0.19585 Eigenvalues --- 0.21037 0.21369 0.22440 0.22471 0.22696 Eigenvalues --- 0.23051 0.23663 0.24134 0.24478 0.24957 Eigenvalues --- 0.24995 0.26011 0.27048 0.29390 0.30720 Eigenvalues --- 0.31083 0.32006 0.33309 0.33408 0.33541 Eigenvalues --- 0.33580 0.33679 0.33719 0.33948 0.34079 Eigenvalues --- 0.34413 0.34578 0.34740 0.34830 0.34858 Eigenvalues --- 0.35203 0.35592 0.37273 0.37533 0.37883 Eigenvalues --- 0.37992 0.40436 0.41864 0.42994 0.47539 Eigenvalues --- 0.50066 0.51447 0.53635 0.55959 0.56826 Eigenvalues --- 0.58729 0.63852 RFO step: Lambda=-3.68948910D-02 EMin= 2.29985790D-03 Quartic linear search produced a step of -0.45319. Iteration 1 RMS(Cart)= 0.09584586 RMS(Int)= 0.01029860 Iteration 2 RMS(Cart)= 0.02798798 RMS(Int)= 0.00083314 Iteration 3 RMS(Cart)= 0.00011868 RMS(Int)= 0.00083075 Iteration 4 RMS(Cart)= 0.00000157 RMS(Int)= 0.00083075 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00083075 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04575 -0.00082 -0.00206 0.00378 0.00171 2.04746 R2 2.04200 -0.00034 -0.00076 0.00253 0.00177 2.04377 R3 2.03626 0.00119 -0.00205 0.00907 0.00702 2.04328 R4 2.69076 -0.00259 -0.01253 0.03050 0.01797 2.70873 R5 3.07869 -0.01357 -0.01593 0.02352 0.00759 3.08628 R6 3.05541 -0.01680 0.00366 -0.02544 -0.02178 3.03363 R7 2.79990 -0.04227 -0.03702 0.04453 0.00751 2.80741 R8 3.05428 -0.01299 -0.01323 0.01649 0.00326 3.05754 R9 2.71182 0.11018 0.17354 0.18060 0.35414 3.06596 R10 2.67776 -0.00012 -0.00840 0.02970 0.02131 2.69906 R11 2.03684 0.00082 -0.00283 0.01002 0.00719 2.04403 R12 2.04217 -0.00038 -0.00244 0.00547 0.00303 2.04520 R13 2.05258 -0.00153 -0.00217 0.00261 0.00044 2.05301 R14 3.49190 0.00031 -0.01803 0.04087 0.02284 3.51474 R15 2.73123 0.00648 -0.02417 0.07088 0.04671 2.77794 R16 2.70920 0.00731 -0.01565 0.05550 0.03985 2.74905 R17 2.56302 -0.00977 -0.01033 0.01289 0.00255 2.56557 R18 2.64755 0.01106 0.00587 0.00902 0.01483 2.66238 R19 2.76921 -0.00261 -0.01792 0.04694 0.02907 2.79828 R20 2.01440 0.00781 0.00188 0.00582 0.00770 2.02210 R21 2.79857 -0.00547 0.00263 -0.03322 -0.03049 2.76808 R22 2.51789 -0.00162 0.01732 0.01362 0.03124 2.54913 R23 2.53857 -0.00222 -0.01356 0.04315 0.02960 2.56817 R24 2.86155 -0.00226 0.00042 -0.00618 -0.00604 2.85551 R25 2.72352 -0.00626 -0.00597 -0.01148 -0.01749 2.70603 R26 2.03085 -0.00054 0.00063 -0.00342 -0.00279 2.02807 R27 2.03320 -0.00066 0.00169 -0.00484 -0.00315 2.03005 R28 2.86865 0.00015 0.00410 -0.00197 0.00182 2.87047 R29 2.05556 0.00020 0.00049 0.00137 0.00187 2.05742 R30 2.04315 0.00090 -0.00272 0.00943 0.00671 2.04985 R31 2.87036 -0.00185 -0.00206 -0.00680 -0.00883 2.86154 R32 2.03776 0.00065 -0.00136 0.00662 0.00527 2.04303 R33 2.04027 0.00068 -0.00201 0.00759 0.00558 2.04585 R34 2.77204 -0.00084 0.00350 -0.00529 -0.00151 2.77053 R35 1.91253 0.00053 -0.00260 0.00903 0.00643 1.91897 R36 1.91749 0.00074 -0.00249 0.00745 0.00496 1.92246 R37 2.02729 0.00051 0.00034 0.00378 0.00412 2.03141 A1 1.91304 0.00109 0.00496 -0.00594 -0.00094 1.91210 A2 1.91162 0.00119 0.00565 -0.00654 -0.00087 1.91075 A3 1.85742 -0.00028 -0.00447 0.01318 0.00873 1.86615 A4 1.89763 0.00143 0.00350 -0.00315 0.00037 1.89800 A5 1.94763 -0.00250 -0.00392 -0.00354 -0.00744 1.94019 A6 1.93610 -0.00089 -0.00570 0.00595 0.00027 1.93637 A7 2.09526 -0.00361 -0.00390 -0.01072 -0.01463 2.08063 A8 1.87702 -0.01176 0.01092 -0.03107 -0.02020 1.85682 A9 1.93789 0.00442 0.00664 -0.01668 -0.01006 1.92783 A10 1.75378 0.00224 -0.01414 0.02402 0.00978 1.76356 A11 2.02279 0.00904 -0.02234 0.06450 0.04219 2.06498 A12 1.86542 -0.00770 0.01026 -0.02521 -0.01503 1.85039 A13 1.98490 0.00181 0.01061 -0.02265 -0.01210 1.97280 A14 2.39539 -0.00404 -0.12507 0.22403 0.09896 2.49435 A15 2.10391 -0.00420 -0.00391 -0.01071 -0.01462 2.08929 A16 1.93156 -0.00115 -0.00624 0.00539 -0.00082 1.93074 A17 1.86169 -0.00011 -0.00634 0.01581 0.00950 1.87120 A18 1.94038 -0.00136 -0.00268 -0.00038 -0.00305 1.93734 A19 1.91672 0.00079 0.00589 -0.00883 -0.00290 1.91382 A20 1.90332 0.00124 0.00472 -0.00564 -0.00090 1.90242 A21 1.90980 0.00058 0.00450 -0.00628 -0.00176 1.90804 A22 2.12689 -0.07407 -0.03963 -0.08750 -0.12588 2.00101 A23 1.87146 0.03342 -0.00479 0.09840 0.09302 1.96448 A24 1.97902 0.02746 -0.00265 0.05589 0.04782 2.02684 A25 1.67356 0.00742 0.01914 -0.00851 0.01441 1.68797 A26 1.71589 0.00363 0.02241 -0.04747 -0.02496 1.69093 A27 2.08913 -0.01451 0.00564 -0.04876 -0.04498 2.04416 A28 2.29046 -0.02252 -0.02643 0.00209 -0.02428 2.26618 A29 1.95025 0.02092 0.01434 0.01410 0.02841 1.97866 A30 2.04110 0.00156 0.01248 -0.01729 -0.00484 2.03626 A31 2.10364 0.00195 -0.00816 0.01844 0.01036 2.11401 A32 2.12769 -0.00381 0.00976 -0.02821 -0.01850 2.10918 A33 2.05108 0.00192 -0.00142 0.00988 0.00843 2.05950 A34 2.10615 -0.00225 0.00109 -0.01306 -0.01214 2.09401 A35 2.04952 0.00175 -0.00002 0.01641 0.01598 2.06549 A36 2.12751 0.00050 -0.00110 -0.00329 -0.00386 2.12365 A37 2.04161 0.00336 0.00749 -0.00230 0.00532 2.04693 A38 2.06327 0.00028 -0.00046 0.00159 0.00108 2.06435 A39 2.17701 -0.00363 -0.00695 0.00070 -0.00633 2.17067 A40 2.09309 0.00073 -0.00411 0.01159 0.00751 2.10060 A41 2.11798 0.00063 -0.00412 0.00752 0.00339 2.12137 A42 2.07197 -0.00136 0.00827 -0.01921 -0.01096 2.06101 A43 2.17893 -0.00533 -0.00853 0.00226 -0.00631 2.17262 A44 2.02871 0.00350 -0.00003 0.00878 0.00877 2.03748 A45 2.07529 0.00184 0.00862 -0.01106 -0.00242 2.07288 A46 1.92719 -0.00036 0.00195 -0.00118 0.00050 1.92769 A47 1.90904 0.00054 -0.00539 0.01396 0.00857 1.91762 A48 1.93300 -0.00064 0.00101 -0.01071 -0.00953 1.92347 A49 1.92880 0.00057 -0.00154 0.00663 0.00512 1.93393 A50 1.89905 0.00000 0.00610 -0.01177 -0.00562 1.89344 A51 1.86592 -0.00010 -0.00232 0.00307 0.00074 1.86666 A52 1.88745 -0.00008 0.00163 0.00248 0.00415 1.89160 A53 1.99864 -0.00013 -0.00639 0.00832 0.00189 2.00054 A54 1.93515 0.00015 -0.00137 0.00120 -0.00010 1.93505 A55 1.87791 -0.00002 0.00323 -0.00614 -0.00289 1.87502 A56 1.84242 0.00008 0.00549 -0.00902 -0.00361 1.83881 A57 1.91457 0.00002 -0.00147 0.00146 0.00006 1.91462 A58 1.96304 -0.00101 -0.00761 0.01162 0.00442 1.96747 A59 1.91513 0.00060 0.00098 -0.00024 0.00053 1.91566 A60 1.92800 -0.00074 0.00175 -0.00785 -0.00609 1.92191 A61 1.93547 0.00009 -0.00101 0.00197 0.00082 1.93628 A62 1.87069 0.00163 0.00091 0.00464 0.00547 1.87616 A63 1.84765 -0.00054 0.00571 -0.01160 -0.00584 1.84181 A64 2.08925 0.00080 -0.00412 0.01255 0.00678 2.09603 A65 2.16265 0.00080 -0.01591 0.03295 0.01400 2.17665 A66 1.99766 -0.00023 -0.00089 0.01123 0.00740 2.00506 D1 -3.13719 -0.00026 -0.00065 0.00161 0.00095 -3.13624 D2 1.05976 -0.00000 -0.00172 0.00261 0.00090 1.06066 D3 -1.05908 0.00051 0.00040 0.00493 0.00533 -1.05375 D4 2.26570 0.00415 0.01194 -0.01909 -0.00719 2.25852 D5 0.03589 -0.00190 0.02793 -0.06719 -0.03926 -0.00337 D6 -2.06958 -0.00719 0.02068 -0.04691 -0.02620 -2.09578 D7 1.07553 -0.00221 -0.01090 0.02042 0.00959 1.08513 D8 -3.02799 0.00064 -0.00969 0.01974 0.00998 -3.01802 D9 -0.79512 0.00342 -0.00401 0.01694 0.01293 -0.78219 D10 1.55336 0.00804 -0.01458 0.03233 0.01775 1.57110 D11 -2.77297 -0.00641 -0.00523 -0.00012 -0.00527 -2.77824 D12 -0.51812 0.00066 -0.01850 0.04781 0.02923 -0.48889 D13 -0.53204 0.00714 0.02696 0.01108 0.03679 -0.49526 D14 -2.42769 0.01186 0.02648 -0.00577 0.02546 -2.40223 D15 1.51034 -0.02191 0.02526 -0.07545 -0.05368 1.45666 D16 1.00595 -0.00055 0.00380 -0.01462 -0.01081 0.99514 D17 3.09025 -0.00030 0.00373 -0.01275 -0.00903 3.08123 D18 -1.11206 -0.00042 0.00385 -0.01090 -0.00706 -1.11912 D19 0.70601 -0.00836 -0.03340 0.01156 -0.02012 0.68589 D20 -2.49488 -0.00879 -0.02273 -0.01262 -0.03354 -2.52842 D21 2.70436 0.00921 -0.04167 0.09290 0.05182 2.75618 D22 -0.49653 0.00878 -0.03100 0.06872 0.03840 -0.45813 D23 -1.46303 -0.00327 -0.02464 0.03066 0.00356 -1.45947 D24 1.61927 -0.00370 -0.01397 0.00647 -0.00986 1.60941 D25 3.10734 0.00018 0.00529 -0.01255 -0.00688 3.10046 D26 0.00914 -0.00158 -0.00040 -0.01591 -0.01594 -0.00680 D27 0.02754 0.00017 -0.00581 0.01177 0.00603 0.03357 D28 -3.07067 -0.00160 -0.01150 0.00840 -0.00303 -3.07369 D29 -3.12758 0.00162 -0.00336 0.01414 0.01139 -3.11619 D30 0.03885 0.00096 -0.00671 0.01529 0.00904 0.04789 D31 -0.03600 0.00023 0.00475 -0.00572 -0.00105 -0.03706 D32 3.13043 -0.00043 0.00140 -0.00457 -0.00340 3.12702 D33 0.01816 -0.00054 0.00254 -0.00925 -0.00671 0.01145 D34 -3.12706 0.00004 -0.00209 0.00794 0.00586 -3.12120 D35 3.11822 0.00100 0.00819 -0.00697 0.00144 3.11966 D36 -0.02700 0.00159 0.00356 0.01022 0.01401 -0.01299 D37 -0.05893 0.00047 0.00208 0.00032 0.00240 -0.05653 D38 3.13486 0.00032 0.00074 0.00033 0.00114 3.13600 D39 3.08645 -0.00015 0.00692 -0.01769 -0.01063 3.07582 D40 -0.00295 -0.00030 0.00557 -0.01768 -0.01189 -0.01484 D41 3.08944 0.00122 -0.02057 0.06481 0.04436 3.13379 D42 0.23917 -0.00454 0.04782 -0.17712 -0.12902 0.11015 D43 -0.05583 0.00181 -0.02525 0.08221 0.05713 0.00130 D44 -2.90610 -0.00395 0.04315 -0.15972 -0.11625 -3.02235 D45 0.05178 -0.00014 -0.00353 0.00641 0.00282 0.05460 D46 -3.10831 -0.00016 -0.00086 -0.00021 -0.00103 -3.10934 D47 3.13741 0.00016 -0.00185 0.00642 0.00444 -3.14134 D48 -0.02269 0.00015 0.00082 -0.00020 0.00060 -0.02209 D49 -0.46856 -0.00082 0.00913 -0.02946 -0.02034 -0.48890 D50 1.65768 0.00001 0.00494 -0.01279 -0.00789 1.64979 D51 -2.57331 -0.00017 -0.00055 -0.00688 -0.00747 -2.58078 D52 2.72964 -0.00122 0.00721 -0.02936 -0.02210 2.70754 D53 -1.42730 -0.00039 0.00303 -0.01269 -0.00966 -1.43696 D54 0.62489 -0.00057 -0.00247 -0.00677 -0.00923 0.61566 D55 -0.00626 -0.00017 0.00006 -0.00307 -0.00295 -0.00922 D56 3.10988 0.00053 0.00340 -0.00398 -0.00042 3.10947 D57 -3.12984 -0.00017 -0.00245 0.00311 0.00062 -3.12922 D58 -0.01370 0.00052 0.00089 0.00220 0.00315 -0.01054 D59 0.95601 0.00085 -0.00049 0.01450 0.01389 0.96990 D60 3.04932 0.00068 0.00067 0.01379 0.01441 3.06373 D61 -1.05611 0.00072 -0.00728 0.02325 0.01589 -1.04022 D62 -1.15852 0.00004 0.00599 -0.00663 -0.00069 -1.15921 D63 0.93479 -0.00014 0.00715 -0.00735 -0.00016 0.93462 D64 3.11254 -0.00009 -0.00079 0.00211 0.00131 3.11385 D65 3.08095 -0.00017 0.00607 -0.00715 -0.00117 3.07978 D66 -1.10892 -0.00034 0.00723 -0.00787 -0.00065 -1.10957 D67 1.06883 -0.00029 -0.00071 0.00159 0.00083 1.06966 D68 -1.04104 0.00128 -0.01530 0.04787 0.03244 -1.00860 D69 3.07892 0.00145 -0.00939 0.03724 0.02783 3.10675 D70 1.04831 0.00217 -0.01800 0.05609 0.03813 1.08644 D71 3.07458 0.00151 -0.01050 0.04002 0.02940 3.10397 D72 0.91135 0.00167 -0.00459 0.02939 0.02478 0.93613 D73 -1.11925 0.00240 -0.01319 0.04824 0.03508 -1.08417 D74 1.03100 0.00146 -0.01316 0.04575 0.03248 1.06348 D75 -1.13222 0.00162 -0.00724 0.03512 0.02786 -1.10436 D76 3.12035 0.00235 -0.01585 0.05397 0.03817 -3.12466 D77 0.59113 -0.00203 0.02844 -0.09398 -0.06551 0.52563 D78 -2.81541 0.00336 -0.03739 0.12956 0.09262 -2.72279 D79 2.74303 -0.00192 0.02353 -0.08436 -0.06096 2.68208 D80 -0.66351 0.00347 -0.04230 0.13918 0.09717 -0.56634 D81 -1.53119 -0.00159 0.03032 -0.09451 -0.06438 -1.59557 D82 1.34545 0.00380 -0.03551 0.12903 0.09375 1.43920 Item Value Threshold Converged? Maximum Force 0.110180 0.000450 NO RMS Force 0.011728 0.000300 NO Maximum Displacement 0.293187 0.001800 NO RMS Displacement 0.099086 0.001200 NO Predicted change in Energy=-3.660760D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.133598 -0.242277 -0.112389 2 1 0 0.736650 0.373309 0.685981 3 1 0 0.863423 -1.275442 0.058635 4 1 0 0.712288 0.075453 -1.056139 5 8 0 2.556712 -0.071130 -0.103004 6 15 0 3.462666 -0.868443 -1.203390 7 7 0 4.417395 0.228028 -1.884067 8 8 0 2.599530 -1.695895 -2.085078 9 8 0 4.414704 -1.752488 -0.239053 10 6 0 3.998274 -3.058372 0.162499 11 1 0 3.804761 -3.679150 -0.701890 12 1 0 4.803746 -3.486361 0.745042 13 1 0 3.100077 -3.010444 0.771782 14 16 0 5.604658 1.286930 -1.565576 15 6 0 5.597938 1.961688 0.167616 16 8 0 5.412292 2.572869 -2.251372 17 8 0 6.954814 0.746093 -1.536876 18 6 0 5.334034 1.336400 1.343439 19 6 0 5.435192 2.056996 2.633104 20 6 0 5.811660 3.472455 2.653074 21 6 0 6.121210 4.051526 1.463206 22 6 0 6.009554 3.306852 0.245205 23 1 0 5.076652 0.298034 1.366991 24 1 0 6.434334 5.076215 1.402060 25 1 0 6.231996 3.798585 -0.683633 26 6 0 5.896136 4.171972 3.989815 27 6 0 4.952837 3.523806 4.988506 28 7 0 5.282246 2.047951 5.068036 29 6 0 5.183717 1.374808 3.769335 30 1 0 6.921453 4.149188 4.355278 31 1 0 5.621060 5.215946 3.884429 32 1 0 5.014086 3.923782 5.991052 33 1 0 4.684573 1.599371 5.755604 34 1 0 5.006946 0.315729 3.821103 35 1 0 3.929329 3.570668 4.638796 36 1 0 6.232461 1.919347 5.407879 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083471 0.000000 3 H 1.081514 1.768620 0.000000 4 H 1.081258 1.767567 1.757976 0.000000 5 O 1.433399 2.032892 2.084159 2.081310 0.000000 6 P 2.647059 3.541586 2.917948 2.911564 1.633189 7 N 3.760765 4.491563 4.320327 3.799548 2.593033 8 O 2.855427 3.928192 2.790403 2.785331 2.563261 9 O 3.614200 4.347734 3.595524 4.209143 2.509504 10 C 4.026452 4.763262 3.607896 4.701451 3.327492 11 H 4.392575 5.268958 3.873975 4.877082 3.864466 12 H 4.972852 5.607300 4.570062 5.715838 4.175182 13 H 3.508781 4.128310 2.919150 4.308781 3.114492 14 S 4.943744 5.440746 5.628776 5.065815 3.643270 15 C 4.986601 5.140405 5.736420 5.378199 3.668057 16 O 5.550452 5.943714 6.390449 5.454879 4.445285 17 O 6.073927 6.614047 6.613418 6.296824 4.697568 18 C 4.717554 4.742966 5.334679 5.358031 3.433199 19 C 5.597151 5.357461 6.215634 6.312119 4.505648 20 C 6.582650 6.263377 7.332032 7.162505 5.545057 21 C 6.767238 6.567103 7.615361 7.170264 5.670534 22 C 6.041451 6.050080 6.893104 6.340068 4.842947 23 H 4.245960 4.393752 4.683900 4.996877 2.940624 24 H 7.660137 7.422512 8.554728 7.987000 6.617880 25 H 6.530585 6.618699 7.424169 6.668407 5.368383 26 C 7.680849 7.208707 8.393849 8.313567 6.775459 27 C 7.401965 6.798057 8.003731 8.149302 6.677459 28 N 7.020914 6.532172 7.460901 7.891818 6.217612 29 C 5.838339 5.503315 6.281565 6.705759 4.897643 30 H 8.529025 8.122363 9.197145 9.188714 7.532485 31 H 8.118132 7.585424 8.911225 8.656207 7.296782 32 H 8.346629 7.684145 8.913669 9.109226 7.689963 33 H 7.101720 6.541437 7.437822 8.031265 6.453035 34 H 5.548563 5.297899 5.818658 6.503023 4.642405 35 H 6.702866 6.003420 7.339104 7.416075 6.134448 36 H 7.819486 7.408811 8.224819 8.698033 6.916861 6 7 8 9 10 6 P 0.000000 7 N 1.605327 0.000000 8 O 1.485616 2.654528 0.000000 9 O 1.617980 2.574592 2.589570 0.000000 10 C 2.635966 3.894164 2.977320 1.428282 0.000000 11 H 2.875518 4.127820 2.701684 2.073227 1.081656 12 H 3.528226 4.567074 4.009229 2.031283 1.082274 13 H 2.936144 4.390508 3.184374 2.081462 1.086407 14 S 3.060219 1.622437 4.265902 3.523311 4.944528 15 C 3.801142 2.934052 5.238606 3.919251 5.268771 16 O 4.091691 2.573522 5.114844 4.873739 6.287853 17 O 3.861740 2.612934 5.023179 3.792019 5.109105 18 C 3.853529 3.533484 5.331703 3.590359 4.742667 19 C 5.212268 4.978541 6.662313 4.878817 5.859660 20 C 6.263663 5.749429 7.712309 6.133181 7.221013 21 C 6.195537 5.359698 7.617440 6.284618 7.533216 22 C 5.100799 4.067914 6.487369 5.326816 6.675939 23 H 3.251534 3.317966 4.693471 2.687414 3.725474 24 H 7.138496 6.194480 8.528031 7.307759 8.581515 25 H 5.451650 4.181232 6.734105 5.857868 7.261082 26 C 7.635243 7.227992 9.066631 7.428136 8.398101 27 C 7.736409 7.640753 9.100490 7.446895 8.217457 28 N 7.151714 7.238220 8.507667 6.584919 7.196347 29 C 5.720331 5.819219 7.097986 5.141842 5.836748 30 H 8.248552 7.783009 9.711962 7.888057 8.835909 31 H 8.219753 7.720342 9.619678 8.186420 9.216861 32 H 8.782500 8.719640 10.130880 8.449468 9.151741 33 H 7.484033 7.766372 8.756853 6.873405 7.310841 34 H 5.388190 5.736220 6.687695 4.594904 5.078126 35 H 7.352184 7.345692 8.643815 7.236366 7.999135 36 H 7.691060 7.702434 9.078137 6.976708 7.568572 11 12 13 14 15 11 H 0.000000 12 H 1.768827 0.000000 13 H 1.765065 1.769095 0.000000 14 S 5.352339 5.363276 5.495779 0.000000 15 C 5.982522 5.535829 5.597001 1.859919 0.000000 16 O 6.638734 6.786980 6.757158 1.470021 2.501901 17 O 5.495708 5.267629 5.856660 1.454734 2.494810 18 C 5.628302 4.888590 4.920611 2.921995 1.357641 19 C 6.832559 5.890019 5.881857 4.272077 2.472691 20 C 8.150391 7.285712 7.274608 4.755668 2.916435 21 C 8.355652 7.685780 7.712116 4.133200 2.513919 22 C 7.386631 6.917482 6.974996 2.742800 1.408870 23 H 4.660039 3.844860 3.899635 3.139531 2.116125 24 H 9.380707 8.741179 8.769753 4.884046 3.453069 25 H 7.861827 7.559859 7.634791 2.734921 2.121520 26 C 9.382220 8.388799 8.352293 6.266642 4.425323 27 C 9.251014 8.195832 7.994367 6.955896 5.108557 28 N 8.262850 7.038882 6.986203 6.684902 4.911336 29 C 6.887370 5.737743 5.705902 5.352214 3.672654 30 H 9.827084 8.707474 8.871566 6.706936 4.906461 31 H 10.171332 9.287298 9.149723 6.718630 4.940185 32 H 10.201103 9.081579 8.887502 8.025235 6.172771 33 H 8.386661 7.140351 6.971335 7.385381 5.673721 34 H 6.153192 4.894827 4.898769 5.506070 4.050484 35 H 9.005460 8.107256 7.678053 6.820295 5.036321 36 H 8.635170 7.280450 7.457081 7.030161 5.278708 16 17 18 19 20 16 O 0.000000 17 O 2.495394 0.000000 18 C 3.802321 3.357321 0.000000 19 C 4.911696 4.627791 1.480786 0.000000 20 C 5.002234 5.127916 2.550686 1.464804 0.000000 21 C 4.060429 4.541065 2.829470 2.411935 1.359018 22 C 2.669897 3.259879 2.354809 2.755738 2.421657 23 H 4.287200 3.487218 1.070049 2.196712 3.503026 24 H 4.545203 5.259106 3.898758 3.410196 2.127159 25 H 2.152232 3.250877 3.313263 3.829983 3.378854 26 C 6.460933 6.588001 3.919150 2.554654 1.511072 27 C 7.316503 7.369139 4.268088 2.816401 2.488867 28 N 7.339359 6.936655 3.792309 2.439747 2.853337 29 C 6.143005 5.629205 2.430853 1.348941 2.457738 30 H 6.957742 6.804384 4.416203 3.090650 2.141753 31 H 6.684122 7.151855 4.646492 3.402840 2.142971 32 H 8.361883 8.398442 5.328904 3.864975 3.461491 33 H 8.098700 7.685202 4.467455 3.243895 3.795321 34 H 6.491066 5.717284 2.699551 2.150988 3.460748 35 H 7.118230 7.434427 4.221911 2.929442 2.737866 36 H 7.730711 7.080108 4.203174 2.890321 3.190324 21 22 23 24 25 21 C 0.000000 22 C 1.431969 0.000000 23 H 3.897314 3.343904 0.000000 24 H 1.073207 2.156246 4.967448 0.000000 25 H 2.164525 1.074254 4.218262 2.454260 0.000000 26 C 2.539472 3.844919 4.749543 2.793526 4.700354 27 C 3.751177 4.864425 4.851423 4.179403 5.821075 28 N 4.208678 5.037212 4.099050 4.892552 6.086743 29 C 3.655399 4.102962 2.634799 4.568200 5.177114 30 H 3.002334 4.293459 5.211961 3.133395 5.097931 31 H 2.732827 4.127896 5.551552 2.615931 4.821757 32 H 4.662985 5.863985 5.876385 4.940046 6.786044 33 H 5.147977 5.919084 4.594249 5.839816 6.978168 34 H 4.556033 4.768552 2.455166 5.527335 5.824404 35 H 3.888437 4.868325 4.767724 4.360984 5.803660 36 H 4.485421 5.350519 4.504811 5.104229 6.374798 26 27 28 29 30 26 C 0.000000 27 C 1.518986 0.000000 28 N 2.459855 1.514259 0.000000 29 C 2.894872 2.481506 1.466101 0.000000 30 H 1.088741 2.160446 2.758662 3.325693 0.000000 31 H 1.084736 2.128109 3.398810 3.867668 1.746623 32 H 2.201036 1.081124 2.107749 3.385567 2.522818 33 H 3.347263 2.088983 1.015474 2.060300 3.669619 34 H 3.961027 3.414310 2.152028 1.074977 4.318111 35 H 2.156635 1.082618 2.081658 2.674183 3.060698 36 H 2.682972 2.094659 1.017320 2.020200 2.560247 31 32 33 34 35 31 H 0.000000 32 H 2.544792 0.000000 33 H 4.178267 2.359427 0.000000 34 H 4.938954 4.210317 2.343919 0.000000 35 H 2.477492 1.769176 2.388235 3.524842 0.000000 36 H 3.682699 2.417082 1.618411 2.567359 2.936455 36 36 H 0.000000 Stoichiometry C11H16N2O5PS(1+) Framework group C1[X(C11H16N2O5PS)] Deg. of freedom 102 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 2.352720 -2.100854 -2.222952 2 1 0 1.511694 -2.512816 -2.767812 3 1 0 2.945975 -2.905547 -1.810411 4 1 0 2.970775 -1.523473 -2.896568 5 8 0 1.812326 -1.272003 -1.185834 6 15 0 2.832042 -0.489376 -0.178370 7 7 0 2.364873 1.046408 -0.164324 8 8 0 4.243324 -0.793431 -0.528926 9 8 0 2.388215 -1.104184 1.250926 10 6 0 3.025654 -2.283961 1.742644 11 1 0 4.095573 -2.139504 1.808882 12 1 0 2.622912 -2.478511 2.728172 13 1 0 2.822785 -3.133961 1.097180 14 16 0 1.123503 2.018203 0.218974 15 6 0 -0.551918 1.219017 0.102501 16 8 0 0.888428 3.058410 -0.792791 17 8 0 1.029614 2.417359 1.614721 18 6 0 -0.943312 -0.034801 0.445927 19 6 0 -2.356540 -0.457750 0.316967 20 6 0 -3.356327 0.478619 -0.201964 21 6 0 -2.939968 1.741078 -0.484408 22 6 0 -1.560920 2.097993 -0.338213 23 1 0 -0.243342 -0.737334 0.847789 24 1 0 -3.620912 2.490525 -0.839958 25 1 0 -1.254581 3.094572 -0.597074 26 6 0 -4.785821 0.004378 -0.324351 27 6 0 -4.829781 -1.498835 -0.538212 28 7 0 -4.077578 -2.164540 0.594929 29 6 0 -2.687797 -1.708959 0.696949 30 1 0 -5.346294 0.284895 0.565894 31 1 0 -5.269487 0.486011 -1.167411 32 1 0 -5.824462 -1.921916 -0.559253 33 1 0 -4.121974 -3.173636 0.490332 34 1 0 -2.019858 -2.399157 1.179713 35 1 0 -4.296153 -1.776095 -1.438451 36 1 0 -4.531616 -1.962504 1.482606 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4376790 0.1863275 0.1516721 Standard basis: 6-31G(d) (6D, 7F) There are 340 symmetry adapted cartesian basis functions of A symmetry. There are 340 symmetry adapted basis functions of A symmetry. 340 basis functions, 672 primitive gaussians, 340 cartesian basis functions 83 alpha electrons 83 beta electrons nuclear repulsion energy 2000.9130824487 Hartrees. NAtoms= 36 NActive= 36 NUniq= 36 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= 340 RedAO= T EigKep= 4.27D-04 NBF= 340 NBsUse= 340 1.00D-06 EigRej= -1.00D+00 NBFU= 340 Initial guess from the checkpoint file: "gau.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999969 0.004761 0.001300 -0.006197 Ang= 0.91 deg. ExpMin= 9.98D-02 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 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) = -1646.88010099 A.U. after 15 cycles NFock= 15 Conv=0.37D-08 -V/T= 2.0020 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 0.004367113 0.001422598 -0.001667973 2 1 0.002286258 -0.000190772 -0.000534513 3 1 0.001371139 0.000815768 -0.000117165 4 1 0.001928508 -0.000277179 0.000944776 5 8 -0.000280319 -0.006332620 -0.003714278 6 15 -0.018333306 -0.015803120 -0.014674528 7 7 0.053320391 0.057880016 0.018172103 8 8 0.028685729 0.025514049 0.026125205 9 8 -0.005979458 0.000285631 0.001182565 10 6 -0.000413055 0.001891301 -0.002978385 11 1 0.000580726 0.002507471 0.000943625 12 1 -0.000006672 0.002168388 -0.001000977 13 1 0.001706759 0.001187367 -0.000836190 14 16 -0.030871729 -0.029806834 -0.014974499 15 6 -0.013389760 -0.003037220 0.007075802 16 8 0.001808070 -0.040470021 0.009817560 17 8 -0.026621923 0.005116502 -0.008201611 18 6 0.005779480 0.003558418 -0.001098626 19 6 -0.008005809 -0.016469728 0.005767878 20 6 0.005798322 0.006309318 -0.015325278 21 6 -0.004606852 -0.007349983 0.014599619 22 6 -0.000476177 0.003206613 0.003568775 23 1 -0.004353477 -0.004502115 -0.000998102 24 1 -0.000163677 0.000705900 0.000902960 25 1 0.000337841 0.000591180 -0.000517715 26 6 -0.000730959 0.002467940 -0.001469632 27 6 -0.004246112 0.000554554 -0.001221666 28 7 0.001820080 -0.002714659 -0.001095752 29 6 0.010691882 0.008760320 -0.018337225 30 1 -0.000566195 -0.000197961 -0.000329516 31 1 0.001027040 -0.001300946 0.000284845 32 1 0.002621145 0.000592902 -0.001892817 33 1 0.000291044 -0.000749514 -0.003525488 34 1 -0.003927551 0.001935861 -0.000725944 35 1 0.000511037 0.000520938 0.002934791 36 1 -0.001959532 0.001209638 0.002917372 ------------------------------------------------------------------- Cartesian Forces: Max 0.057880016 RMS 0.012247226 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.101335767 RMS 0.011196124 Search for a local minimum. Step number 7 out of a maximum of 195 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 DE= -4.93D-03 DEPred=-3.66D-02 R= 1.35D-01 Trust test= 1.35D-01 RLast= 5.32D-01 DXMaxT set to 1.43D+00 ITU= 0 0 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00231 0.00241 0.00300 0.00549 Eigenvalues --- 0.00607 0.00862 0.00965 0.01113 0.01246 Eigenvalues --- 0.01305 0.01470 0.01721 0.01839 0.01861 Eigenvalues --- 0.02148 0.02381 0.02578 0.03410 0.03511 Eigenvalues --- 0.03605 0.04578 0.05273 0.05791 0.06295 Eigenvalues --- 0.07613 0.07958 0.09046 0.09105 0.09562 Eigenvalues --- 0.09691 0.09713 0.10099 0.10133 0.10405 Eigenvalues --- 0.11270 0.12037 0.12147 0.13065 0.15178 Eigenvalues --- 0.15422 0.15849 0.15987 0.15996 0.15998 Eigenvalues --- 0.16000 0.16000 0.16000 0.16017 0.16038 Eigenvalues --- 0.16723 0.18776 0.18988 0.19727 0.20104 Eigenvalues --- 0.21116 0.21574 0.21728 0.22464 0.22973 Eigenvalues --- 0.23646 0.24088 0.24229 0.24890 0.24988 Eigenvalues --- 0.25409 0.26702 0.27612 0.30276 0.30718 Eigenvalues --- 0.31451 0.32167 0.33323 0.33415 0.33542 Eigenvalues --- 0.33580 0.33679 0.33719 0.33946 0.34049 Eigenvalues --- 0.34404 0.34614 0.34744 0.34830 0.34858 Eigenvalues --- 0.35321 0.35621 0.37275 0.37617 0.37871 Eigenvalues --- 0.37993 0.40552 0.41863 0.42995 0.47515 Eigenvalues --- 0.49938 0.50734 0.52663 0.55066 0.58405 Eigenvalues --- 0.60148 0.64715 RFO step: Lambda=-3.42392868D-02 EMin= 2.29963907D-03 Quartic linear search produced a step of -0.48886. Iteration 1 RMS(Cart)= 0.45093075 RMS(Int)= 0.01490888 Iteration 2 RMS(Cart)= 0.07352950 RMS(Int)= 0.00065127 Iteration 3 RMS(Cart)= 0.00163870 RMS(Int)= 0.00047529 Iteration 4 RMS(Cart)= 0.00000087 RMS(Int)= 0.00047529 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04746 -0.00134 -0.00084 -0.00295 -0.00379 2.04368 R2 2.04377 -0.00114 -0.00087 -0.00057 -0.00144 2.04233 R3 2.04328 -0.00166 -0.00343 0.00156 -0.00188 2.04141 R4 2.70873 -0.01008 -0.00879 -0.01853 -0.02732 2.68141 R5 3.08628 -0.01102 -0.00371 -0.03789 -0.04160 3.04468 R6 3.03363 -0.01692 0.01065 -0.03288 -0.02224 3.01139 R7 2.80741 -0.04638 -0.00367 -0.12210 -0.12577 2.68164 R8 3.05754 -0.00842 -0.00159 -0.02891 -0.03050 3.02704 R9 3.06596 -0.10134 -0.17313 -0.02431 -0.19744 2.86853 R10 2.69906 -0.00872 -0.01042 -0.01044 -0.02086 2.67820 R11 2.04403 -0.00230 -0.00352 -0.00003 -0.00354 2.04049 R12 2.04520 -0.00140 -0.00148 -0.00211 -0.00360 2.04161 R13 2.05301 -0.00183 -0.00021 -0.00398 -0.00419 2.04882 R14 3.51474 -0.01000 -0.01117 -0.01641 -0.02758 3.48716 R15 2.77794 -0.04022 -0.02283 -0.02985 -0.05269 2.72525 R16 2.74905 -0.02677 -0.01948 -0.01537 -0.03485 2.71420 R17 2.56557 -0.01305 -0.00125 -0.02072 -0.02196 2.54361 R18 2.66238 0.00190 -0.00725 0.01888 0.01161 2.67398 R19 2.79828 -0.01547 -0.01421 -0.02691 -0.04110 2.75718 R20 2.02210 0.00539 -0.00376 0.01679 0.01303 2.03512 R21 2.76808 0.00301 0.01491 -0.00551 0.00944 2.77752 R22 2.54913 -0.02255 -0.01527 -0.03252 -0.04763 2.50150 R23 2.56817 -0.01757 -0.01447 -0.02308 -0.03755 2.53062 R24 2.85551 -0.00186 0.00295 -0.00627 -0.00347 2.85204 R25 2.70603 -0.00184 0.00855 -0.01026 -0.00173 2.70430 R26 2.02807 0.00057 0.00136 -0.00058 0.00078 2.02885 R27 2.03005 0.00079 0.00154 -0.00024 0.00130 2.03135 R28 2.87047 -0.00100 -0.00089 0.00185 0.00080 2.87127 R29 2.05742 -0.00064 -0.00091 -0.00001 -0.00092 2.05650 R30 2.04985 -0.00154 -0.00328 0.00030 -0.00298 2.04688 R31 2.86154 0.00140 0.00432 -0.00378 0.00053 2.86206 R32 2.04303 -0.00139 -0.00257 0.00016 -0.00242 2.04061 R33 2.04585 -0.00141 -0.00273 0.00003 -0.00269 2.04316 R34 2.77053 -0.00104 0.00074 -0.00168 -0.00079 2.76974 R35 1.91897 -0.00223 -0.00314 -0.00127 -0.00441 1.91456 R36 1.92246 -0.00101 -0.00243 -0.00011 -0.00254 1.91992 R37 2.03141 -0.00130 -0.00201 0.00018 -0.00184 2.02957 A1 1.91210 0.00153 0.00046 0.00607 0.00650 1.91860 A2 1.91075 0.00167 0.00043 0.00670 0.00711 1.91786 A3 1.86615 -0.00235 -0.00427 -0.00106 -0.00535 1.86080 A4 1.89800 0.00135 -0.00018 0.00680 0.00660 1.90460 A5 1.94019 -0.00085 0.00364 -0.01148 -0.00787 1.93232 A6 1.93637 -0.00133 -0.00013 -0.00678 -0.00693 1.92944 A7 2.08063 -0.00070 0.00715 -0.01195 -0.00480 2.07583 A8 1.85682 -0.00177 0.00987 -0.02307 -0.01333 1.84349 A9 1.92783 0.00430 0.00492 0.01338 0.01829 1.94612 A10 1.76356 -0.00341 -0.00478 -0.01047 -0.01532 1.74824 A11 2.06498 -0.00082 -0.02063 0.02415 0.00352 2.06851 A12 1.85039 -0.00099 0.00735 -0.01535 -0.00814 1.84225 A13 1.97280 0.00199 0.00591 0.00415 0.01009 1.98289 A14 2.49435 -0.03990 -0.04838 -0.07825 -0.12662 2.36773 A15 2.08929 -0.00219 0.00715 -0.01538 -0.00824 2.08105 A16 1.93074 -0.00135 0.00040 -0.00747 -0.00709 1.92365 A17 1.87120 -0.00236 -0.00465 -0.00139 -0.00605 1.86514 A18 1.93734 -0.00104 0.00149 -0.00662 -0.00515 1.93219 A19 1.91382 0.00175 0.00142 0.00528 0.00668 1.92050 A20 1.90242 0.00159 0.00044 0.00583 0.00625 1.90867 A21 1.90804 0.00142 0.00086 0.00450 0.00534 1.91338 A22 2.00101 -0.04720 0.06154 -0.23573 -0.17401 1.82700 A23 1.96448 -0.00111 -0.04547 0.07839 0.03497 1.99945 A24 2.02684 0.00037 -0.02338 0.04301 0.02173 2.04857 A25 1.68797 0.02614 -0.00704 0.07562 0.06757 1.75554 A26 1.69093 0.02434 0.01220 0.03850 0.04973 1.74066 A27 2.04416 -0.00083 0.02199 -0.03809 -0.01758 2.02657 A28 2.26618 -0.02330 0.01187 -0.08478 -0.07293 2.19325 A29 1.97866 0.01779 -0.01389 0.07189 0.05803 2.03669 A30 2.03626 0.00548 0.00236 0.01281 0.01520 2.05147 A31 2.11401 -0.00317 -0.00507 -0.00005 -0.00511 2.10890 A32 2.10918 0.00072 0.00905 -0.00977 -0.00079 2.10839 A33 2.05950 0.00249 -0.00412 0.01046 0.00628 2.06578 A34 2.09401 0.00140 0.00594 -0.00629 -0.00046 2.09356 A35 2.06549 -0.00416 -0.00781 0.00019 -0.00782 2.05767 A36 2.12365 0.00275 0.00189 0.00611 0.00831 2.13196 A37 2.04693 0.00281 -0.00260 0.01398 0.01141 2.05834 A38 2.06435 -0.00053 -0.00053 -0.00148 -0.00202 2.06233 A39 2.17067 -0.00226 0.00310 -0.01224 -0.00917 2.16151 A40 2.10060 -0.00192 -0.00367 0.00058 -0.00310 2.09750 A41 2.12137 -0.00003 -0.00166 0.00133 -0.00032 2.12105 A42 2.06101 0.00194 0.00536 -0.00189 0.00347 2.06448 A43 2.17262 -0.00457 0.00308 -0.02036 -0.01731 2.15531 A44 2.03748 0.00260 -0.00429 0.01343 0.00915 2.04662 A45 2.07288 0.00198 0.00118 0.00708 0.00826 2.08114 A46 1.92769 -0.00260 -0.00025 -0.00037 -0.00088 1.92682 A47 1.91762 0.00002 -0.00419 -0.00331 -0.00741 1.91021 A48 1.92347 0.00150 0.00466 0.00145 0.00617 1.92964 A49 1.93393 0.00132 -0.00250 0.00037 -0.00209 1.93184 A50 1.89344 0.00036 0.00275 0.00377 0.00660 1.90003 A51 1.86666 -0.00049 -0.00036 -0.00184 -0.00223 1.86443 A52 1.89160 -0.00138 -0.00203 -0.00276 -0.00493 1.88667 A53 2.00054 -0.00067 -0.00093 -0.00959 -0.01048 1.99006 A54 1.93505 0.00078 0.00005 0.00591 0.00599 1.94104 A55 1.87502 0.00136 0.00141 0.00274 0.00413 1.87915 A56 1.83881 0.00024 0.00177 0.00473 0.00654 1.84535 A57 1.91462 -0.00025 -0.00003 0.00002 -0.00003 1.91459 A58 1.96747 -0.00039 -0.00216 -0.00881 -0.01067 1.95680 A59 1.91566 0.00084 -0.00026 0.00449 0.00407 1.91972 A60 1.92191 -0.00056 0.00298 -0.00527 -0.00232 1.91959 A61 1.93628 -0.00112 -0.00040 -0.00616 -0.00667 1.92961 A62 1.87616 0.00155 -0.00268 0.01595 0.01318 1.88934 A63 1.84181 -0.00031 0.00285 0.00053 0.00345 1.84526 A64 2.09603 0.00173 -0.00331 0.00201 -0.00259 2.09343 A65 2.17665 -0.00120 -0.00684 -0.00415 -0.01302 2.16362 A66 2.00506 -0.00036 -0.00362 -0.00558 -0.01122 1.99384 D1 -3.13624 0.00010 -0.00046 -0.00194 -0.00239 -3.13863 D2 1.06066 0.00017 -0.00044 -0.00212 -0.00256 1.05810 D3 -1.05375 -0.00006 -0.00261 0.00169 -0.00092 -1.05467 D4 2.25852 0.00004 0.00351 0.00247 0.00586 2.26438 D5 -0.00337 -0.00059 0.01919 -0.02067 -0.00147 -0.00484 D6 -2.09578 -0.00292 0.01281 -0.02566 -0.01273 -2.10851 D7 1.08513 -0.00224 -0.00469 -0.00570 -0.01040 1.07472 D8 -3.01802 0.00144 -0.00488 0.01025 0.00540 -3.01261 D9 -0.78219 0.00264 -0.00632 0.02103 0.01470 -0.76749 D10 1.57110 0.00312 -0.00867 0.02267 0.01391 1.58502 D11 -2.77824 -0.00042 0.00258 -0.01130 -0.00865 -2.78689 D12 -0.48889 -0.00082 -0.01429 0.01122 -0.00306 -0.49195 D13 -0.49526 0.00183 -0.01798 -0.00648 -0.02444 -0.51970 D14 -2.40223 -0.00191 -0.01245 -0.00922 -0.02298 -2.42521 D15 1.45666 0.00036 0.02624 -0.09422 -0.06670 1.38997 D16 0.99514 -0.00020 0.00528 -0.00283 0.00245 0.99759 D17 3.08123 -0.00028 0.00441 -0.00153 0.00289 3.08411 D18 -1.11912 -0.00060 0.00345 -0.00070 0.00275 -1.11637 D19 0.68589 -0.00150 0.00984 -0.02921 -0.01934 0.66655 D20 -2.52842 -0.00137 0.01640 -0.02879 -0.01250 -2.54091 D21 2.75618 -0.00559 -0.02533 0.01591 -0.01125 2.74493 D22 -0.45813 -0.00546 -0.01877 0.01633 -0.00441 -0.46254 D23 -1.45947 0.00367 -0.00174 -0.00032 -0.00006 -1.45953 D24 1.60941 0.00380 0.00482 0.00010 0.00678 1.61619 D25 3.10046 0.00040 0.00336 0.00304 0.00611 3.10658 D26 -0.00680 -0.00125 0.00779 -0.01975 -0.01215 -0.01894 D27 0.03357 -0.00010 -0.00295 0.00077 -0.00221 0.03136 D28 -3.07369 -0.00176 0.00148 -0.02202 -0.02047 -3.09416 D29 -3.11619 0.00164 -0.00557 0.01070 0.00472 -3.11146 D30 0.04789 0.00098 -0.00442 0.00308 -0.00168 0.04621 D31 -0.03706 0.00036 0.00052 0.00623 0.00683 -0.03022 D32 3.12702 -0.00030 0.00166 -0.00139 0.00043 3.12746 D33 0.01145 -0.00047 0.00328 -0.01105 -0.00777 0.00368 D34 -3.12120 -0.00008 -0.00286 -0.01179 -0.01459 -3.13579 D35 3.11966 0.00111 -0.00070 0.01072 0.00992 3.12958 D36 -0.01299 0.00149 -0.00685 0.00998 0.00310 -0.00989 D37 -0.05653 0.00053 -0.00118 0.01414 0.01308 -0.04345 D38 3.13600 0.00029 -0.00056 0.00915 0.00865 -3.13854 D39 3.07582 0.00010 0.00520 0.01487 0.02011 3.09593 D40 -0.01484 -0.00014 0.00581 0.00989 0.01568 0.00084 D41 3.13379 0.00008 -0.02168 -0.03134 -0.05297 3.08082 D42 0.11015 -0.00180 0.06307 0.05226 0.11524 0.22539 D43 0.00130 0.00048 -0.02793 -0.03203 -0.05990 -0.05860 D44 -3.02235 -0.00140 0.05683 0.05158 0.10831 -2.91403 D45 0.05460 -0.00046 -0.00138 -0.00787 -0.00918 0.04542 D46 -3.10934 -0.00037 0.00050 -0.00665 -0.00617 -3.11551 D47 -3.14134 -0.00013 -0.00217 -0.00213 -0.00420 3.13765 D48 -0.02209 -0.00004 -0.00029 -0.00092 -0.00119 -0.02329 D49 -0.48890 -0.00058 0.00994 0.00838 0.01835 -0.47055 D50 1.64979 -0.00064 0.00386 0.00637 0.01023 1.66001 D51 -2.58078 -0.00033 0.00365 0.00300 0.00669 -2.57409 D52 2.70754 -0.00101 0.01080 0.00215 0.01298 2.72052 D53 -1.43696 -0.00106 0.00472 0.00014 0.00485 -1.43211 D54 0.61566 -0.00076 0.00451 -0.00323 0.00132 0.61697 D55 -0.00922 -0.00024 0.00144 -0.00240 -0.00102 -0.01024 D56 3.10947 0.00044 0.00020 0.00543 0.00550 3.11497 D57 -3.12922 -0.00030 -0.00030 -0.00362 -0.00388 -3.13311 D58 -0.01054 0.00038 -0.00154 0.00422 0.00264 -0.00790 D59 0.96990 -0.00099 -0.00679 -0.00607 -0.01286 0.95704 D60 3.06373 -0.00068 -0.00705 -0.01077 -0.01781 3.04593 D61 -1.04022 -0.00090 -0.00777 -0.01339 -0.02114 -1.06137 D62 -1.15921 -0.00014 0.00034 -0.00188 -0.00152 -1.16073 D63 0.93462 0.00017 0.00008 -0.00658 -0.00647 0.92816 D64 3.11385 -0.00005 -0.00064 -0.00920 -0.00980 3.10405 D65 3.07978 -0.00051 0.00057 -0.00212 -0.00156 3.07822 D66 -1.10957 -0.00020 0.00032 -0.00682 -0.00651 -1.11608 D67 1.06966 -0.00042 -0.00040 -0.00944 -0.00985 1.05981 D68 -1.00860 0.00004 -0.01586 -0.01228 -0.02816 -1.03676 D69 3.10675 0.00114 -0.01360 -0.00130 -0.01493 3.09182 D70 1.08644 0.00136 -0.01864 -0.00151 -0.02012 1.06632 D71 3.10397 0.00086 -0.01437 -0.00063 -0.01499 3.08898 D72 0.93613 0.00196 -0.01211 0.01035 -0.00176 0.93437 D73 -1.08417 0.00217 -0.01715 0.01013 -0.00696 -1.09112 D74 1.06348 0.00039 -0.01588 -0.00426 -0.02017 1.04331 D75 -1.10436 0.00149 -0.01362 0.00672 -0.00694 -1.11130 D76 -3.12466 0.00171 -0.01866 0.00650 -0.01213 -3.13679 D77 0.52563 -0.00013 0.03202 0.03395 0.06586 0.59148 D78 -2.72279 0.00150 -0.04528 -0.04174 -0.08696 -2.80976 D79 2.68208 -0.00016 0.02980 0.02867 0.05846 2.74053 D80 -0.56634 0.00147 -0.04750 -0.04702 -0.09436 -0.66071 D81 -1.59557 -0.00024 0.03147 0.03514 0.06652 -1.52905 D82 1.43920 0.00139 -0.04583 -0.04055 -0.08630 1.35290 Item Value Threshold Converged? Maximum Force 0.101336 0.000450 NO RMS Force 0.011196 0.000300 NO Maximum Displacement 1.493575 0.001800 NO RMS Displacement 0.513421 0.001200 NO Predicted change in Energy=-2.617219D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.602955 0.322257 0.460108 2 1 0 1.403503 1.080117 1.205385 3 1 0 1.347204 -0.653132 0.849001 4 1 0 1.016058 0.514974 -0.426112 5 8 0 2.988975 0.397543 0.165694 6 15 0 3.610009 -0.611817 -0.925815 7 7 0 4.437672 0.303075 -1.934468 8 8 0 2.619478 -1.479265 -1.455078 9 8 0 4.704993 -1.360502 -0.027836 10 6 0 4.343874 -2.547011 0.658001 11 1 0 3.977159 -3.284641 -0.040104 12 1 0 5.236354 -2.910856 1.146158 13 1 0 3.580082 -2.343498 1.400070 14 16 0 5.633768 1.231421 -1.826183 15 6 0 5.557227 1.893959 -0.105598 16 8 0 5.516017 2.451822 -2.585475 17 8 0 6.937088 0.628590 -1.796475 18 6 0 5.195891 1.197587 0.988144 19 6 0 5.214229 1.817198 2.308955 20 6 0 5.626697 3.220290 2.455649 21 6 0 6.025475 3.875011 1.357639 22 6 0 5.989411 3.228292 0.081564 23 1 0 4.900202 0.164865 0.911612 24 1 0 6.361250 4.893793 1.402377 25 1 0 6.289612 3.775954 -0.793337 26 6 0 5.634592 3.819335 3.840883 27 6 0 4.624192 3.113055 4.729066 28 7 0 4.928683 1.629711 4.700767 29 6 0 4.853922 1.076808 3.345431 30 1 0 6.635201 3.744713 4.262200 31 1 0 5.389116 4.873553 3.800835 32 1 0 4.646342 3.432540 5.760329 33 1 0 4.299545 1.135046 5.322010 34 1 0 4.742087 0.009220 3.310301 35 1 0 3.621364 3.213960 4.337747 36 1 0 5.862773 1.460031 5.062556 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081466 0.000000 3 H 1.080754 1.770404 0.000000 4 H 1.080266 1.769543 1.760694 0.000000 5 O 1.418943 2.015089 2.065487 2.063111 0.000000 6 P 2.611808 3.503330 2.876102 2.871923 1.611174 7 N 3.710793 4.434935 4.267671 3.745328 2.553102 8 O 2.818997 3.886785 2.758615 2.758028 2.507158 9 O 3.562640 4.286873 3.541745 4.157436 2.464324 10 C 3.972971 4.701219 3.550111 4.650313 3.278493 11 H 4.347042 5.217860 3.825181 4.832618 3.818028 12 H 4.911748 5.533725 4.506784 5.658555 4.117951 13 H 3.449465 4.061592 2.854252 4.252061 3.063722 14 S 4.722411 5.206577 5.392845 4.878190 3.414361 15 C 4.292615 4.431077 5.012307 4.756737 2.984758 16 O 5.396543 5.758903 6.230198 5.353864 4.263207 17 O 5.799912 6.311545 6.315706 6.078601 4.414871 18 C 3.735534 3.800421 4.272811 4.465096 2.487363 19 C 4.323700 4.035194 4.815380 5.176970 3.400109 20 C 5.345210 4.896821 5.991558 6.072995 4.491032 21 C 5.743370 5.403447 6.530621 6.290141 4.768002 22 C 5.275351 5.187310 6.099549 5.688064 4.125874 23 H 3.331736 3.626415 3.646482 4.122942 2.064780 24 H 6.665447 6.257970 7.497683 7.147622 5.754814 25 H 5.955158 5.927604 6.836774 6.211217 4.819503 26 C 6.317697 5.687819 6.880118 7.103302 5.675823 27 C 5.927936 5.188641 6.322794 6.807680 5.556285 28 N 5.545547 4.994661 5.733626 6.544934 5.084053 29 C 4.411714 4.060197 4.639173 5.410120 3.748354 30 H 7.175834 6.619278 7.678143 7.999140 6.424941 31 H 6.797776 6.083718 7.456180 7.482508 6.245766 32 H 6.857726 6.066087 7.190144 7.743591 6.577082 33 H 5.618746 5.033555 5.649930 6.648811 5.371135 34 H 4.251557 4.089453 4.245225 5.300930 3.621152 35 H 5.241374 4.391342 5.683094 6.063538 5.073278 36 H 6.373626 5.908231 6.527624 7.383039 5.776405 6 7 8 9 10 6 P 0.000000 7 N 1.593560 0.000000 8 O 1.419063 2.590827 0.000000 9 O 1.601838 2.544444 2.529921 0.000000 10 C 2.606148 3.853918 2.928946 1.417244 0.000000 11 H 2.839590 4.083185 2.665489 2.057232 1.079782 12 H 3.496234 4.522997 3.957768 2.015987 1.080371 13 H 2.899889 4.342690 3.133932 2.066548 1.084188 14 S 2.881630 1.517959 4.070809 3.288578 4.702291 15 C 3.277702 2.670034 4.672271 3.365095 4.666639 16 O 3.971551 2.490733 5.012104 4.661877 6.073087 17 O 3.655969 2.524298 4.816779 3.473733 4.778456 18 C 3.074443 3.149080 4.446659 2.795892 3.854470 19 C 4.351709 4.571897 5.636253 3.977146 4.746524 20 C 5.494212 5.403429 6.813440 5.291586 6.175672 21 C 5.583929 5.110559 6.941215 5.574389 6.675301 22 C 4.628477 3.876747 5.989893 4.766417 6.032760 23 H 2.375704 2.886729 3.675063 1.802058 2.779944 24 H 6.580391 5.992443 7.923496 6.626078 7.745287 25 H 5.142991 4.097896 6.443999 5.429567 6.772899 26 C 6.815824 6.866686 8.075475 6.531604 7.233744 27 C 6.846964 7.234187 7.959392 6.530495 6.977715 28 N 6.198530 6.784350 7.272730 5.599205 5.842172 29 C 4.758395 5.352501 5.879723 4.164324 4.540319 30 H 7.419342 7.421098 8.723718 6.942142 7.604355 31 H 7.456254 7.395148 8.697920 7.347802 8.126174 32 H 7.882597 8.309452 8.960810 7.515288 7.866402 33 H 6.523979 7.305322 7.455614 5.917178 5.942432 34 H 4.428540 5.261808 5.424933 3.608417 3.705076 35 H 6.507056 6.962779 7.522431 6.415471 6.873961 36 H 6.725183 7.233796 7.850987 5.933629 6.145206 11 12 13 14 15 11 H 0.000000 12 H 1.769889 0.000000 13 H 1.765651 1.769068 0.000000 14 S 5.131204 5.113825 5.235110 0.000000 15 C 5.414684 4.975550 4.912451 1.845326 0.000000 16 O 6.461734 6.539236 6.528974 1.442140 2.542184 17 O 5.211467 4.907062 5.506423 1.436290 2.522744 18 C 4.757412 4.111679 3.914052 2.848388 1.346020 19 C 5.751277 4.868992 4.561567 4.197441 2.440001 20 C 7.159880 6.281567 6.021512 4.721200 2.885128 21 C 7.576932 6.834868 6.682185 4.156768 2.506967 22 C 6.817790 6.276113 6.211937 2.784505 1.415011 23 H 3.695519 3.102913 2.876315 3.028396 2.110963 24 H 8.640106 7.889460 7.753275 4.936172 3.452455 25 H 7.467718 7.041621 7.042747 2.823394 2.133373 26 C 8.262907 7.260552 6.939675 6.230003 4.391784 27 C 8.005883 7.035587 6.476600 6.894279 5.072546 28 N 6.894354 5.774656 5.338512 6.576994 4.854486 29 C 5.590421 4.569959 4.135890 5.232367 3.615519 30 H 8.659493 7.480848 7.388629 6.662425 4.864666 31 H 9.127024 8.226036 7.818062 6.707332 4.915939 32 H 8.900189 7.866216 7.315147 7.960848 6.132377 33 H 6.956281 5.889370 5.291456 7.272283 5.622867 34 H 4.760236 3.668059 3.245692 5.354656 3.985607 35 H 7.843723 7.092799 6.286254 6.780432 5.023274 36 H 7.218352 5.902138 5.752505 6.896335 5.195331 16 17 18 19 20 16 O 0.000000 17 O 2.442568 0.000000 18 C 3.800834 3.333110 0.000000 19 C 4.944620 4.608208 1.459039 0.000000 20 C 5.100561 5.149232 2.535841 1.469801 0.000000 21 C 4.222932 4.617220 2.827249 2.407844 1.339145 22 C 2.817819 3.344185 2.361213 2.748338 2.401647 23 H 4.223626 3.420187 1.076942 2.186638 3.499638 24 H 4.751906 5.362481 3.897639 3.406314 2.109399 25 H 2.358715 3.366217 3.319319 3.823269 3.362161 26 C 6.571318 6.607356 3.899249 2.555790 1.509235 27 C 7.398317 7.355593 4.241504 2.807905 2.486954 28 N 7.355960 6.873870 3.747226 2.416083 2.838612 29 C 6.124107 5.565939 2.385023 1.323738 2.446100 30 H 7.057960 6.819744 4.390775 3.090249 2.134415 31 H 6.831240 7.193456 4.632634 3.405525 2.144586 32 H 8.448112 8.379436 5.298186 3.852767 3.453558 33 H 8.108145 7.608282 4.426030 3.221875 3.784917 34 H 6.428487 5.592925 2.647748 2.120000 3.438595 35 H 7.218142 7.436857 4.214824 2.933285 2.750217 36 H 7.719862 6.992264 4.136961 2.851403 3.154395 21 22 23 24 25 21 C 0.000000 22 C 1.431053 0.000000 23 H 3.902610 3.355584 0.000000 24 H 1.073622 2.157941 4.973759 0.000000 25 H 2.169395 1.074944 4.228153 2.464925 0.000000 26 C 2.514437 3.822003 4.740793 2.762028 4.680483 27 C 3.729704 4.845243 4.831249 4.153945 5.806031 28 N 4.173827 5.001764 4.062547 4.856527 6.053401 29 C 3.626816 4.070755 2.599473 4.540580 5.145483 30 H 2.970727 4.261626 5.201151 3.094192 5.067431 31 H 2.715004 4.110987 5.546025 2.588060 4.808537 32 H 4.634811 5.839001 5.852539 4.905906 6.765265 33 H 5.118836 5.890637 4.555618 5.808814 6.952138 34 H 4.517114 4.726837 2.408929 5.488253 5.781260 35 H 3.885587 4.870621 4.761388 4.352609 5.810629 36 H 4.425496 5.287066 4.453576 5.043422 6.311669 26 27 28 29 30 26 C 0.000000 27 C 1.519411 0.000000 28 N 2.456046 1.514538 0.000000 29 C 2.894197 2.472554 1.465683 0.000000 30 H 1.088253 2.158961 2.752776 3.336335 0.000000 31 H 1.083161 2.132153 3.397703 3.861230 1.743521 32 H 2.193291 1.079845 2.110114 3.379984 2.509463 33 H 3.343874 2.090334 1.013139 2.053677 3.659077 34 H 3.949059 3.414760 2.143410 1.074005 4.294636 35 H 2.160195 1.081192 2.085836 2.659193 3.061147 36 H 2.666621 2.092316 1.015976 2.028092 2.541059 31 32 33 34 35 31 H 0.000000 32 H 2.543197 0.000000 33 H 4.180619 2.364502 0.000000 34 H 4.931633 4.210811 2.347403 0.000000 35 H 2.483439 1.766946 2.398038 3.547115 0.000000 36 H 3.669935 2.420203 1.617595 2.535979 2.936926 36 36 H 0.000000 Stoichiometry C11H16N2O5PS(1+) Framework group C1[X(C11H16N2O5PS)] Deg. of freedom 102 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 1.003396 -2.173427 -2.133427 2 1 0 0.016544 -2.206148 -2.574587 3 1 0 1.254922 -3.140364 -1.721363 4 1 0 1.733047 -1.908124 -2.884558 5 8 0 0.959024 -1.188956 -1.112522 6 15 0 2.291679 -0.892598 -0.256901 7 7 0 2.481355 0.689243 -0.292030 8 8 0 3.371132 -1.713800 -0.674211 9 8 0 1.762076 -1.229048 1.216940 10 6 0 1.901800 -2.547172 1.718544 11 1 0 2.939432 -2.845356 1.700246 12 1 0 1.537847 -2.535682 2.735701 13 1 0 1.316841 -3.245203 1.130291 14 16 0 1.679045 1.889568 0.176710 15 6 0 -0.080948 1.344364 0.074714 16 8 0 1.666517 2.999004 -0.744574 17 8 0 1.748414 2.226548 1.571185 18 6 0 -0.541338 0.117125 0.380809 19 6 0 -1.965978 -0.188028 0.302839 20 6 0 -2.916889 0.850415 -0.118727 21 6 0 -2.437163 2.074728 -0.372167 22 6 0 -1.031573 2.328895 -0.284824 23 1 0 0.131284 -0.659571 0.703495 24 1 0 -3.083214 2.882179 -0.660793 25 1 0 -0.660224 3.310947 -0.515429 26 6 0 -4.381604 0.491972 -0.181322 27 6 0 -4.552224 -0.996670 -0.433205 28 7 0 -3.782757 -1.745779 0.634776 29 6 0 -2.355671 -1.411830 0.623357 30 1 0 -4.865771 0.782423 0.749008 31 1 0 -4.873789 1.040182 -0.975336 32 1 0 -5.577311 -1.334139 -0.396103 33 1 0 -3.915520 -2.743787 0.521618 34 1 0 -1.730958 -2.129244 1.121891 35 1 0 -4.106533 -1.287835 -1.374246 36 1 0 -4.154836 -1.520860 1.553022 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4360300 0.2379266 0.1816549 Standard basis: 6-31G(d) (6D, 7F) There are 340 symmetry adapted cartesian basis functions of A symmetry. There are 340 symmetry adapted basis functions of A symmetry. 340 basis functions, 672 primitive gaussians, 340 cartesian basis functions 83 alpha electrons 83 beta electrons nuclear repulsion energy 2101.1528853444 Hartrees. NAtoms= 36 NActive= 36 NUniq= 36 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= 340 RedAO= T EigKep= 3.69D-04 NBF= 340 NBsUse= 340 1.00D-06 EigRej= -1.00D+00 NBFU= 340 Initial guess from the checkpoint file: "gau.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.995948 -0.001451 -0.018528 0.087994 Ang= -10.32 deg. ExpMin= 9.98D-02 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 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) = -1646.88594271 A.U. after 15 cycles NFock= 15 Conv=0.78D-08 -V/T= 2.0012 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 -0.004563581 0.000920493 -0.001692981 2 1 -0.000478259 0.000619953 -0.000019352 3 1 -0.000767702 0.000494729 -0.000158782 4 1 0.000204708 0.000002343 0.001404894 5 8 -0.013228398 -0.000335443 0.007528944 6 15 0.029767240 0.024535150 -0.022729443 7 7 -0.004736154 -0.000788559 0.002004930 8 8 -0.033840753 -0.030641768 -0.013547062 9 8 0.000142639 -0.011651187 0.004986288 10 6 0.001795419 -0.004691502 -0.001766693 11 1 0.000013525 0.000673364 0.001208448 12 1 0.000121011 -0.000176987 -0.000545805 13 1 -0.001058817 -0.000290385 0.000577962 14 16 0.011901929 0.013609071 0.016983261 15 6 0.011502446 0.030412381 -0.011950370 16 8 -0.003320198 -0.011346593 0.001400296 17 8 -0.005609496 -0.004815450 -0.005697698 18 6 0.005382019 -0.007985295 0.011458819 19 6 -0.004245772 0.009573798 -0.006223802 20 6 -0.000433797 0.001640971 0.001152769 21 6 -0.000216182 0.003132401 0.002847629 22 6 -0.007413680 -0.019827500 -0.005219632 23 1 0.013881790 0.011716098 0.009963506 24 1 -0.000002292 0.000585633 0.000809099 25 1 -0.000018542 0.000332944 -0.000876891 26 6 0.000005208 0.000242308 -0.000629156 27 6 -0.001374924 0.001762083 0.000294015 28 7 -0.004194067 0.001255212 -0.000784088 29 6 0.021621818 -0.009933783 0.007232776 30 1 -0.000510326 -0.000117217 0.000906969 31 1 0.000094914 -0.000551492 0.000187642 32 1 0.002014470 0.000231822 -0.000449144 33 1 -0.000342074 -0.000293568 -0.001523045 34 1 -0.010440371 0.001771446 -0.001237000 35 1 -0.000256270 -0.000153742 0.002145212 36 1 -0.001397479 0.000088272 0.001957485 ------------------------------------------------------------------- Cartesian Forces: Max 0.033840753 RMS 0.009064334 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.154642997 RMS 0.018694036 Search for a local minimum. Step number 8 out of a maximum of 195 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 8 DE= -5.84D-03 DEPred=-2.62D-02 R= 2.23D-01 Trust test= 2.23D-01 RLast= 4.68D-01 DXMaxT set to 1.43D+00 ITU= 0 0 0 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00233 0.00237 0.00300 0.00560 Eigenvalues --- 0.00660 0.00869 0.01005 0.01120 0.01251 Eigenvalues --- 0.01300 0.01486 0.01716 0.01837 0.01864 Eigenvalues --- 0.02150 0.02384 0.02575 0.03444 0.03509 Eigenvalues --- 0.03615 0.04635 0.05272 0.05802 0.06323 Eigenvalues --- 0.07587 0.07884 0.09055 0.09464 0.09769 Eigenvalues --- 0.09793 0.10164 0.10197 0.10323 0.11403 Eigenvalues --- 0.11660 0.11973 0.12064 0.13194 0.14666 Eigenvalues --- 0.15283 0.15573 0.15941 0.15987 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16003 0.16039 Eigenvalues --- 0.16753 0.18312 0.18741 0.19010 0.19569 Eigenvalues --- 0.20370 0.21050 0.21810 0.22471 0.22971 Eigenvalues --- 0.23631 0.24122 0.24544 0.24942 0.25000 Eigenvalues --- 0.26005 0.27071 0.29150 0.30689 0.31016 Eigenvalues --- 0.32017 0.33285 0.33405 0.33539 0.33580 Eigenvalues --- 0.33678 0.33719 0.33943 0.34042 0.34386 Eigenvalues --- 0.34578 0.34737 0.34828 0.34857 0.35216 Eigenvalues --- 0.35568 0.37267 0.37551 0.37792 0.37986 Eigenvalues --- 0.40524 0.41722 0.42356 0.43046 0.49237 Eigenvalues --- 0.50574 0.52420 0.54993 0.57528 0.58363 Eigenvalues --- 0.62504 1.15633 RFO step: Lambda=-3.63204733D-02 EMin= 2.30017209D-03 Quartic linear search produced a step of -0.38756. Iteration 1 RMS(Cart)= 0.34421748 RMS(Int)= 0.01310327 Iteration 2 RMS(Cart)= 0.04162405 RMS(Int)= 0.00141438 Iteration 3 RMS(Cart)= 0.00069796 RMS(Int)= 0.00140372 Iteration 4 RMS(Cart)= 0.00000041 RMS(Int)= 0.00140372 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04368 0.00051 0.00147 -0.00255 -0.00108 2.04259 R2 2.04233 -0.00032 0.00056 -0.00220 -0.00165 2.04068 R3 2.04141 -0.00126 0.00073 -0.00381 -0.00309 2.03832 R4 2.68141 0.00527 0.01059 -0.01839 -0.00780 2.67361 R5 3.04468 0.01311 0.01612 -0.02123 -0.00510 3.03957 R6 3.01139 0.00750 0.00862 -0.00930 -0.00068 3.01071 R7 2.68164 0.04740 0.04874 -0.03459 0.01415 2.69579 R8 3.02704 0.01074 0.01182 -0.01358 -0.00176 3.02528 R9 2.86853 0.03565 0.07652 -0.06649 0.01003 2.87855 R10 2.67820 0.00328 0.00808 -0.01760 -0.00951 2.66869 R11 2.04049 -0.00125 0.00137 -0.00500 -0.00362 2.03687 R12 2.04161 -0.00009 0.00139 -0.00316 -0.00177 2.03984 R13 2.04882 0.00109 0.00163 -0.00265 -0.00102 2.04779 R14 3.48716 0.01698 0.01069 -0.00612 0.00457 3.49173 R15 2.72525 -0.01007 0.02042 -0.04011 -0.01969 2.70556 R16 2.71420 -0.00319 0.01351 -0.02548 -0.01198 2.70222 R17 2.54361 0.01399 0.00851 -0.00683 0.00172 2.54533 R18 2.67398 -0.01270 -0.00450 -0.00378 -0.00837 2.66561 R19 2.75718 0.00443 0.01593 -0.03264 -0.01659 2.74059 R20 2.03512 -0.01575 -0.00505 -0.00235 -0.00740 2.02772 R21 2.77752 -0.00286 -0.00366 0.01001 0.00633 2.78386 R22 2.50150 0.00713 0.01846 0.02124 0.04072 2.54222 R23 2.53062 -0.00410 0.01455 -0.03734 -0.02283 2.50779 R24 2.85204 0.00156 0.00134 0.00221 0.00238 2.85442 R25 2.70430 0.00577 0.00067 0.00720 0.00774 2.71204 R26 2.02885 0.00059 -0.00030 0.00153 0.00122 2.03007 R27 2.03135 0.00088 -0.00051 0.00191 0.00141 2.03276 R28 2.87127 -0.00023 -0.00031 0.00395 0.00285 2.87412 R29 2.05650 -0.00011 0.00036 -0.00139 -0.00103 2.05547 R30 2.04688 -0.00057 0.00115 -0.00367 -0.00252 2.04436 R31 2.86206 0.00125 -0.00020 0.00484 0.00464 2.86671 R32 2.04061 -0.00032 0.00094 -0.00308 -0.00214 2.03847 R33 2.04316 -0.00055 0.00104 -0.00331 -0.00226 2.04089 R34 2.76974 0.00098 0.00031 -0.00137 0.00012 2.76986 R35 1.91456 -0.00058 0.00171 -0.00439 -0.00268 1.91188 R36 1.91992 -0.00060 0.00098 -0.00277 -0.00179 1.91813 R37 2.02957 -0.00063 0.00071 -0.00278 -0.00206 2.02751 A1 1.91860 -0.00026 -0.00252 0.00646 0.00395 1.92255 A2 1.91786 -0.00089 -0.00275 0.00616 0.00341 1.92126 A3 1.86080 0.00003 0.00207 -0.00866 -0.00659 1.85421 A4 1.90460 -0.00062 -0.00256 0.00607 0.00352 1.90812 A5 1.93232 0.00131 0.00305 -0.00459 -0.00153 1.93078 A6 1.92944 0.00043 0.00269 -0.00559 -0.00290 1.92654 A7 2.07583 0.00269 0.00186 0.00178 0.00364 2.07947 A8 1.84349 0.01203 0.00517 -0.01050 -0.00528 1.83821 A9 1.94612 -0.01135 -0.00709 0.01383 0.00671 1.95282 A10 1.74824 0.01064 0.00594 0.00104 0.00700 1.75525 A11 2.06851 -0.00640 -0.00137 -0.00464 -0.00602 2.06249 A12 1.84225 0.00992 0.00316 -0.00594 -0.00273 1.83952 A13 1.98289 -0.01024 -0.00391 0.00564 0.00168 1.98457 A14 2.36773 0.15464 0.04908 0.06928 0.11835 2.48608 A15 2.08105 0.00312 0.00319 -0.00026 0.00294 2.08399 A16 1.92365 0.00043 0.00275 -0.00531 -0.00257 1.92109 A17 1.86514 -0.00026 0.00235 -0.01005 -0.00771 1.85744 A18 1.93219 0.00063 0.00200 -0.00362 -0.00163 1.93056 A19 1.92050 -0.00030 -0.00259 0.00680 0.00420 1.92470 A20 1.90867 -0.00077 -0.00242 0.00613 0.00371 1.91239 A21 1.91338 0.00029 -0.00207 0.00587 0.00380 1.91717 A22 1.82700 0.14673 0.06744 0.03046 0.09746 1.92445 A23 1.99945 -0.04373 -0.01355 -0.03283 -0.04775 1.95169 A24 2.04857 -0.02054 -0.00842 -0.00336 -0.01395 2.03462 A25 1.75554 -0.03918 -0.02619 0.01437 -0.01111 1.74443 A26 1.74066 -0.02397 -0.01927 0.02434 0.00482 1.74548 A27 2.02657 0.00857 0.00681 -0.00960 -0.00275 2.02382 A28 2.19325 0.04618 0.02826 -0.01149 0.01667 2.20993 A29 2.03669 -0.03406 -0.02249 0.01320 -0.00938 2.02731 A30 2.05147 -0.01232 -0.00589 -0.00275 -0.00865 2.04282 A31 2.10890 0.00169 0.00198 -0.00060 0.00159 2.11050 A32 2.10839 0.00677 0.00031 0.00982 0.00996 2.11835 A33 2.06578 -0.00852 -0.00243 -0.00885 -0.01145 2.05433 A34 2.09356 0.00388 0.00018 0.00519 0.00467 2.09823 A35 2.05767 -0.00171 0.00303 -0.00795 -0.00607 2.05160 A36 2.13196 -0.00217 -0.00322 0.00278 0.00138 2.13333 A37 2.05834 -0.00497 -0.00442 0.00186 -0.00223 2.05611 A38 2.06233 0.00206 0.00078 0.00235 0.00265 2.06498 A39 2.16151 0.00288 0.00355 -0.00383 -0.00016 2.16135 A40 2.09750 -0.00001 0.00120 -0.00310 -0.00196 2.09554 A41 2.12105 -0.00080 0.00012 -0.00105 -0.00090 2.12015 A42 2.06448 0.00082 -0.00135 0.00423 0.00292 2.06740 A43 2.15531 0.01164 0.00671 0.00021 0.00680 2.16211 A44 2.04662 -0.00606 -0.00354 -0.00021 -0.00370 2.04292 A45 2.08114 -0.00560 -0.00320 0.00013 -0.00302 2.07812 A46 1.92682 0.00019 0.00034 0.01216 0.01180 1.93862 A47 1.91021 0.00055 0.00287 -0.01219 -0.00950 1.90071 A48 1.92964 0.00006 -0.00239 0.00628 0.00442 1.93406 A49 1.93184 -0.00068 0.00081 -0.01020 -0.00909 1.92275 A50 1.90003 -0.00023 -0.00256 0.00730 0.00477 1.90481 A51 1.86443 0.00010 0.00087 -0.00381 -0.00301 1.86141 A52 1.88667 -0.00040 0.00191 -0.00167 0.00003 1.88670 A53 1.99006 0.00003 0.00406 -0.01790 -0.01430 1.97576 A54 1.94104 0.00020 -0.00232 0.01295 0.01111 1.95215 A55 1.87915 0.00015 -0.00160 -0.00287 -0.00401 1.87514 A56 1.84535 0.00010 -0.00254 0.01081 0.00781 1.85316 A57 1.91459 -0.00008 0.00001 0.00029 0.00033 1.91493 A58 1.95680 0.00107 0.00414 -0.00897 -0.00367 1.95312 A59 1.91972 -0.00026 -0.00158 0.00384 0.00182 1.92155 A60 1.91959 -0.00030 0.00090 -0.00334 -0.00269 1.91690 A61 1.92961 -0.00026 0.00259 -0.01257 -0.01080 1.91881 A62 1.88934 -0.00021 -0.00511 0.01968 0.01467 1.90401 A63 1.84526 -0.00011 -0.00134 0.00226 0.00110 1.84636 A64 2.09343 -0.00003 0.00101 -0.02025 -0.02498 2.06845 A65 2.16362 0.00078 0.00505 -0.02397 -0.03124 2.13239 A66 1.99384 0.00075 0.00435 -0.03587 -0.04284 1.95100 D1 -3.13863 0.00048 0.00093 -0.00426 -0.00334 3.14122 D2 1.05810 0.00004 0.00099 -0.00427 -0.00328 1.05482 D3 -1.05467 -0.00034 0.00036 -0.00513 -0.00476 -1.05943 D4 2.26438 -0.01077 -0.00227 -0.03721 -0.03944 2.22494 D5 -0.00484 -0.00368 0.00057 -0.03303 -0.03242 -0.03726 D6 -2.10851 0.00723 0.00493 -0.04627 -0.04141 -2.14992 D7 1.07472 0.01135 0.00403 0.01755 0.02155 1.09627 D8 -3.01261 0.00173 -0.00209 0.02374 0.02164 -2.99097 D9 -0.76749 -0.00842 -0.00570 0.02244 0.01677 -0.75072 D10 1.58502 -0.00807 -0.00539 0.03218 0.02683 1.61185 D11 -2.78689 0.01157 0.00335 0.01953 0.02285 -2.76404 D12 -0.49195 0.00352 0.00118 0.01271 0.01389 -0.47806 D13 -0.51970 -0.01815 0.00947 -0.18723 -0.17832 -0.69802 D14 -2.42521 -0.03708 0.00890 -0.20742 -0.19715 -2.62236 D15 1.38997 0.03735 0.02585 -0.13964 -0.11459 1.27537 D16 0.99759 -0.00034 -0.00095 -0.00010 -0.00106 0.99653 D17 3.08411 -0.00061 -0.00112 -0.00087 -0.00199 3.08212 D18 -1.11637 -0.00007 -0.00107 -0.00189 -0.00295 -1.11932 D19 0.66655 0.02385 0.00749 0.08695 0.09466 0.76121 D20 -2.54091 0.01941 0.00484 0.06750 0.07256 -2.46835 D21 2.74493 0.01292 0.00436 0.06777 0.07307 2.81800 D22 -0.46254 0.00848 0.00171 0.04832 0.05098 -0.41156 D23 -1.45953 0.00283 0.00003 0.06943 0.06829 -1.39124 D24 1.61619 -0.00160 -0.00263 0.04999 0.04620 1.66239 D25 3.10658 -0.00290 -0.00237 -0.00481 -0.00718 3.09940 D26 -0.01894 0.00219 0.00471 -0.03230 -0.02777 -0.04671 D27 0.03136 0.00228 0.00086 0.01425 0.01510 0.04646 D28 -3.09416 0.00736 0.00793 -0.01324 -0.00549 -3.09965 D29 -3.11146 -0.00097 -0.00183 0.01850 0.01657 -3.09489 D30 0.04621 0.00059 0.00065 0.00905 0.00961 0.05582 D31 -0.03022 -0.00264 -0.00265 0.00028 -0.00233 -0.03255 D32 3.12746 -0.00108 -0.00017 -0.00917 -0.00929 3.11816 D33 0.00368 -0.00083 0.00301 -0.03166 -0.02874 -0.02506 D34 -3.13579 0.00030 0.00566 -0.04366 -0.03810 3.10930 D35 3.12958 -0.00566 -0.00384 -0.00466 -0.00870 3.12089 D36 -0.00989 -0.00453 -0.00120 -0.01666 -0.01805 -0.02794 D37 -0.04345 -0.00069 -0.00507 0.03337 0.02833 -0.01512 D38 -3.13854 0.00005 -0.00335 0.02469 0.02166 -3.11687 D39 3.09593 -0.00187 -0.00779 0.04588 0.03813 3.13406 D40 0.00084 -0.00112 -0.00608 0.03720 0.03146 0.03230 D41 3.08082 0.00168 0.02053 -0.11045 -0.08866 2.99216 D42 0.22539 -0.00495 -0.04466 0.24256 0.19726 0.42265 D43 -0.05860 0.00283 0.02322 -0.12273 -0.09822 -0.15682 D44 -2.91403 -0.00380 -0.04198 0.23028 0.18770 -2.72633 D45 0.04542 0.00050 0.00356 -0.01949 -0.01588 0.02955 D46 -3.11551 0.00066 0.00239 -0.01368 -0.01117 -3.12669 D47 3.13765 -0.00034 0.00163 -0.01009 -0.00873 3.12892 D48 -0.02329 -0.00018 0.00046 -0.00428 -0.00403 -0.02732 D49 -0.47055 -0.00066 -0.00711 0.03948 0.03229 -0.43826 D50 1.66001 -0.00103 -0.00396 0.02659 0.02225 1.68227 D51 -2.57409 -0.00054 -0.00259 0.01828 0.01543 -2.55866 D52 2.72052 0.00036 -0.00503 0.03008 0.02524 2.74576 D53 -1.43211 -0.00000 -0.00188 0.01719 0.01521 -1.41690 D54 0.61697 0.00048 -0.00051 0.00888 0.00838 0.62536 D55 -0.01024 0.00124 0.00040 0.00265 0.00306 -0.00718 D56 3.11497 -0.00034 -0.00213 0.01228 0.01015 3.12512 D57 -3.13311 0.00110 0.00151 -0.00292 -0.00146 -3.13457 D58 -0.00790 -0.00048 -0.00102 0.00671 0.00563 -0.00227 D59 0.95704 0.00005 0.00498 -0.03423 -0.03012 0.92692 D60 3.04593 -0.00002 0.00690 -0.05031 -0.04399 3.00193 D61 -1.06137 0.00006 0.00819 -0.05338 -0.04579 -1.10715 D62 -1.16073 -0.00032 0.00059 -0.02022 -0.01993 -1.18066 D63 0.92816 -0.00039 0.00251 -0.03630 -0.03380 0.89435 D64 3.10405 -0.00031 0.00380 -0.03937 -0.03560 3.06845 D65 3.07822 0.00010 0.00061 -0.01409 -0.01387 3.06435 D66 -1.11608 0.00002 0.00252 -0.03016 -0.02774 -1.14382 D67 1.05981 0.00010 0.00382 -0.03324 -0.02954 1.03027 D68 -1.03676 0.00117 0.01091 -0.04462 -0.03468 -1.07144 D69 3.09182 0.00094 0.00579 -0.02489 -0.01956 3.07226 D70 1.06632 0.00141 0.00780 -0.02792 -0.02039 1.04593 D71 3.08898 0.00129 0.00581 -0.02021 -0.01507 3.07391 D72 0.93437 0.00106 0.00068 -0.00048 0.00006 0.93443 D73 -1.09112 0.00152 0.00270 -0.00351 -0.00077 -1.09190 D74 1.04331 0.00126 0.00782 -0.02460 -0.01744 1.02587 D75 -1.11130 0.00103 0.00269 -0.00487 -0.00231 -1.11361 D76 -3.13679 0.00150 0.00470 -0.00790 -0.00315 -3.13994 D77 0.59148 -0.00270 -0.02552 0.12402 0.09728 0.68877 D78 -2.80976 0.00333 0.03370 -0.19468 -0.15915 -2.96890 D79 2.74053 -0.00247 -0.02266 0.11342 0.08928 2.82981 D80 -0.66071 0.00357 0.03657 -0.20529 -0.16715 -0.82786 D81 -1.52905 -0.00286 -0.02578 0.12054 0.09302 -1.43603 D82 1.35290 0.00317 0.03345 -0.19816 -0.16341 1.18949 Item Value Threshold Converged? Maximum Force 0.154643 0.000450 NO RMS Force 0.018694 0.000300 NO Maximum Displacement 1.376910 0.001800 NO RMS Displacement 0.375892 0.001200 NO Predicted change in Energy=-2.368066D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.406412 -0.036314 0.248709 2 1 0 1.161623 0.559562 1.116661 3 1 0 1.067981 -1.052364 0.387466 4 1 0 0.938182 0.379094 -0.629724 5 8 0 2.815005 0.007099 0.123477 6 15 0 3.518965 -0.788482 -1.084280 7 7 0 4.447546 0.283638 -1.809940 8 8 0 2.570426 -1.502863 -1.874838 9 8 0 4.519866 -1.734862 -0.268519 10 6 0 4.099718 -3.030472 0.104583 11 1 0 3.806524 -3.590067 -0.768734 12 1 0 4.945947 -3.499799 0.582924 13 1 0 3.268315 -2.977136 0.797557 14 16 0 5.652221 1.187968 -1.583495 15 6 0 5.577345 1.943842 0.100904 16 8 0 5.588866 2.370402 -2.388265 17 8 0 6.928607 0.547287 -1.511866 18 6 0 5.255112 1.317520 1.248995 19 6 0 5.285581 2.022083 2.516242 20 6 0 5.702566 3.433975 2.569773 21 6 0 6.059600 4.017558 1.432645 22 6 0 5.997169 3.286924 0.198980 23 1 0 4.963785 0.284850 1.259240 24 1 0 6.386612 5.040489 1.405688 25 1 0 6.275774 3.780391 -0.715338 26 6 0 5.749692 4.116539 3.916428 27 6 0 4.801871 3.449388 4.901181 28 7 0 5.116262 1.965543 4.926413 29 6 0 4.914360 1.341418 3.615643 30 1 0 6.769070 4.080697 4.294170 31 1 0 5.489031 5.162636 3.826492 32 1 0 4.906741 3.819219 5.909071 33 1 0 4.546016 1.501136 5.621200 34 1 0 4.970402 0.271413 3.671249 35 1 0 3.771847 3.533454 4.587539 36 1 0 6.077958 1.822235 5.217768 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080893 0.000000 3 H 1.079882 1.771666 0.000000 4 H 1.078632 1.769846 1.760850 0.000000 5 O 1.414815 2.006315 2.060156 2.056247 0.000000 6 P 2.608735 3.495486 2.871061 2.868849 1.608474 7 N 3.686313 4.408902 4.246758 3.703735 2.545539 8 O 2.831104 3.897101 2.752873 2.785012 2.516559 9 O 3.584157 4.296614 3.579333 4.174654 2.468733 10 C 4.029845 4.748162 3.631028 4.707404 3.298134 11 H 4.407367 5.269690 3.908497 4.899075 3.836503 12 H 4.963441 5.575338 4.589854 5.707759 4.129207 13 H 3.523684 4.128947 2.952014 4.327924 3.092820 14 S 4.783590 5.277424 5.469829 4.877102 3.515395 15 C 4.619475 4.737784 5.421599 4.950161 3.373723 16 O 5.498986 5.929935 6.313352 5.355991 4.425874 17 O 5.825363 6.337776 6.365004 6.057363 4.459582 18 C 4.200706 4.165172 4.887806 4.800637 2.989668 19 C 4.942334 4.593999 5.636672 5.612165 3.986130 20 C 5.990591 5.567220 6.809484 6.501418 5.105473 21 C 6.283928 6.003979 7.191159 6.612164 5.322133 22 C 5.667578 5.627002 6.569767 5.893689 4.570462 23 H 3.712038 3.814738 4.210157 4.447757 2.446295 24 H 7.205201 6.889322 8.151532 7.453650 6.303607 25 H 6.261574 6.315417 7.189770 6.329774 5.188281 26 C 7.040060 6.445243 7.815981 7.601751 6.315565 27 C 6.732366 5.993754 7.387917 7.412537 6.214776 28 N 6.296930 5.668347 6.789579 7.130486 5.674458 29 C 5.053721 4.575942 5.562908 5.895693 4.287531 30 H 7.878683 7.344278 8.608895 8.482090 7.044396 31 H 7.516475 6.874441 8.366529 7.965574 6.887837 32 H 7.691368 6.900614 8.304007 8.386881 7.237453 33 H 6.409721 5.712403 6.782998 7.304074 5.954284 34 H 4.950808 4.595186 5.269203 5.896503 4.159601 35 H 6.096227 5.263487 6.780947 6.723056 5.768759 36 H 7.068883 6.525624 7.529609 7.917899 6.316121 6 7 8 9 10 6 P 0.000000 7 N 1.593200 0.000000 8 O 1.426551 2.592176 0.000000 9 O 1.600907 2.540778 2.536612 0.000000 10 C 2.603303 3.843138 2.930943 1.412209 0.000000 11 H 2.833926 4.062094 2.666050 2.049599 1.077864 12 H 3.488136 4.504287 3.958718 2.005369 1.079436 13 H 2.897299 4.338464 3.130851 2.060617 1.083646 14 S 2.950653 1.523264 4.101575 3.399166 4.801574 15 C 3.620385 2.772012 4.982459 3.845465 5.189142 16 O 3.995425 2.447786 4.937284 4.742286 6.131990 17 O 3.686837 2.512772 4.829969 3.543465 4.838995 18 C 3.590769 3.328387 4.992037 3.487187 4.642160 19 C 4.897343 4.737125 6.251312 4.738761 5.722822 20 C 5.995779 5.539097 7.344198 6.014280 7.101786 21 C 5.990639 5.201465 7.320439 6.193147 7.435026 22 C 4.939351 3.931516 6.243825 5.255408 6.596872 23 H 2.954934 3.112294 4.329727 2.571060 3.615412 24 H 6.957029 6.060353 8.254731 7.224479 8.489003 25 H 5.348898 4.094857 6.556433 5.805245 7.196898 26 C 7.351358 7.012704 8.673188 7.298298 8.266338 27 C 7.445208 7.428773 8.684386 7.326784 8.092524 28 N 6.801796 6.975273 8.047865 6.405934 7.017376 29 C 5.345360 5.547411 6.612817 4.970496 5.666093 30 H 7.949831 7.554290 9.319948 7.726434 8.674492 31 H 7.963206 7.527197 9.244042 8.079844 9.105483 32 H 8.489040 8.502608 9.714535 8.316256 9.014524 33 H 7.159654 7.530859 8.313697 6.720205 7.153161 34 H 5.083807 5.506084 6.298176 4.444085 4.937777 35 H 7.135308 7.207331 8.280714 7.203887 7.955472 36 H 7.285609 7.376599 8.582781 6.721603 7.321671 11 12 13 14 15 11 H 0.000000 12 H 1.770145 0.000000 13 H 1.765962 1.770225 0.000000 14 S 5.186526 5.212232 5.357286 0.000000 15 C 5.875051 5.501294 5.480235 1.847743 0.000000 16 O 6.428594 6.610641 6.643086 1.431718 2.525480 17 O 5.236157 4.969707 5.581463 1.429953 2.525332 18 C 5.500368 4.872966 4.753444 2.863124 1.346932 19 C 6.668951 5.860398 5.658219 4.199765 2.434154 20 C 8.004859 7.252397 7.082985 4.721941 2.886432 21 C 8.233977 7.646758 7.557801 4.155675 2.511255 22 C 7.282060 6.878379 6.858818 2.775215 1.410581 23 H 4.524037 3.844645 3.705175 3.061162 2.114344 24 H 9.266686 8.699942 8.624147 4.931173 3.456385 25 H 7.773268 7.513660 7.549691 2.804134 2.127666 26 C 9.225965 8.352656 8.136634 6.231788 4.394148 27 C 9.093545 8.182866 7.777643 6.920126 5.090254 28 N 8.063182 6.983184 6.700181 6.578053 4.847535 29 C 6.691009 5.712772 5.413038 5.253477 3.627100 30 H 9.656619 8.634874 8.619431 6.645464 4.854878 31 H 10.027799 9.265715 8.964481 6.715101 4.924271 32 H 10.034993 9.051929 8.660396 7.976075 6.140159 33 H 8.203563 7.110100 6.704847 7.295848 5.633231 34 H 5.998257 4.874463 4.659214 5.377480 3.989080 35 H 8.912655 8.178148 7.550185 6.864312 5.090834 36 H 8.383951 7.147537 7.103966 6.844029 5.142733 16 17 18 19 20 16 O 0.000000 17 O 2.426259 0.000000 18 C 3.801265 3.319066 0.000000 19 C 4.926206 4.593497 1.450260 0.000000 20 C 5.072106 5.147419 2.534571 1.473153 0.000000 21 C 4.187370 4.633368 2.823319 2.399001 1.327066 22 C 2.774988 3.361574 2.351963 2.734206 2.393549 23 H 4.247887 3.407114 1.073025 2.168315 3.490026 24 H 4.707424 5.384677 3.894271 3.399467 2.098548 25 H 2.293163 3.393171 3.311508 3.809887 3.352690 26 C 6.544006 6.602710 3.897989 2.561770 1.510494 27 C 7.410775 7.353391 4.253087 2.821188 2.499390 28 N 7.341102 6.837212 3.736658 2.416772 2.837921 29 C 6.128677 5.565894 2.391172 1.345285 2.468584 30 H 6.998066 6.798566 4.381816 3.098331 2.128198 31 H 6.813937 7.202215 4.634990 3.408991 2.147838 32 H 8.450453 8.358456 5.300582 3.858044 3.454368 33 H 8.123711 7.580712 4.433137 3.234054 3.792713 34 H 6.442512 5.547553 2.653811 2.120902 3.427989 35 H 7.301787 7.488997 4.272741 2.977567 2.794450 36 H 7.641429 6.901962 4.084480 2.822418 3.122579 21 22 23 24 25 21 C 0.000000 22 C 1.435150 0.000000 23 H 3.894096 3.347309 0.000000 24 H 1.074268 2.163979 4.966084 0.000000 25 H 2.171822 1.075689 4.223633 2.469592 0.000000 26 C 2.504998 3.816927 4.728651 2.750121 4.673651 27 C 3.733020 4.854465 4.827447 4.154693 5.816119 28 N 4.160176 4.987050 4.036847 4.844026 6.038832 29 C 3.638513 4.078119 2.582908 4.553521 5.153584 30 H 2.948840 4.242228 5.184430 3.067704 5.042688 31 H 2.714269 4.115258 5.537099 2.584736 4.812254 32 H 4.626750 5.837595 5.840886 4.895097 6.764507 33 H 5.115399 5.890276 4.547590 5.803908 6.952609 34 H 4.497922 4.712134 2.412055 5.466489 5.767067 35 H 3.927025 4.926692 4.801221 4.385468 5.869509 36 H 4.375721 5.228774 4.390317 4.998438 6.251020 26 27 28 29 30 26 C 0.000000 27 C 1.520919 0.000000 28 N 2.459286 1.516995 0.000000 29 C 2.913683 2.471598 1.465747 0.000000 30 H 1.087707 2.153343 2.757786 3.376981 0.000000 31 H 1.081828 2.135970 3.401498 3.869937 1.740062 32 H 2.183940 1.078711 2.108467 3.376296 2.478819 33 H 3.345955 2.092743 1.011723 2.045347 3.654738 34 H 3.930955 3.411841 2.113478 1.072913 4.258390 35 H 2.168467 1.079994 2.092996 2.656114 3.060864 36 H 2.658021 2.091949 1.015029 2.037634 2.536004 31 32 33 34 35 31 H 0.000000 32 H 2.545775 0.000000 33 H 4.185312 2.363578 0.000000 34 H 4.921092 4.195096 2.344063 0.000000 35 H 2.486393 1.765246 2.407926 3.594028 0.000000 36 H 3.666165 2.416111 1.616387 2.454273 2.940002 36 36 H 0.000000 Stoichiometry C11H16N2O5PS(1+) Framework group C1[X(C11H16N2O5PS)] Deg. of freedom 102 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 1.715722 -2.204397 -2.094800 2 1 0 0.761194 -2.569526 -2.446776 3 1 0 2.326825 -3.027564 -1.755545 4 1 0 2.227928 -1.682664 -2.887825 5 8 0 1.431963 -1.321037 -1.026691 6 15 0 2.649081 -0.593532 -0.267383 7 7 0 2.293205 0.959204 -0.292844 8 8 0 3.916049 -1.002604 -0.779732 9 8 0 2.380503 -1.066520 1.238290 10 6 0 3.010971 -2.234313 1.721099 11 1 0 4.080660 -2.144326 1.623848 12 1 0 2.735947 -2.321828 2.761237 13 1 0 2.668912 -3.105889 1.175535 14 16 0 1.264458 1.970463 0.196411 15 6 0 -0.438953 1.267747 0.059532 16 8 0 1.145481 3.083203 -0.696601 17 8 0 1.291425 2.286972 1.590635 18 6 0 -0.824540 0.023263 0.401304 19 6 0 -2.211947 -0.384086 0.289848 20 6 0 -3.231163 0.573961 -0.172239 21 6 0 -2.835868 1.807740 -0.459704 22 6 0 -1.449332 2.162022 -0.351740 23 1 0 -0.119222 -0.701232 0.760493 24 1 0 -3.531579 2.557361 -0.788499 25 1 0 -1.144418 3.162418 -0.603420 26 6 0 -4.668140 0.113609 -0.241265 27 6 0 -4.751439 -1.395900 -0.407519 28 7 0 -3.927918 -2.037435 0.693171 29 6 0 -2.515429 -1.654114 0.613454 30 1 0 -5.180229 0.419490 0.668300 31 1 0 -5.185344 0.590037 -1.063377 32 1 0 -5.756747 -1.777889 -0.323516 33 1 0 -4.015066 -3.044495 0.650528 34 1 0 -1.907012 -2.235029 1.279419 35 1 0 -4.314307 -1.722356 -1.339576 36 1 0 -4.294745 -1.766630 1.600027 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4471861 0.2025333 0.1619492 Standard basis: 6-31G(d) (6D, 7F) There are 340 symmetry adapted cartesian basis functions of A symmetry. There are 340 symmetry adapted basis functions of A symmetry. 340 basis functions, 672 primitive gaussians, 340 cartesian basis functions 83 alpha electrons 83 beta electrons nuclear repulsion energy 2047.0225717049 Hartrees. NAtoms= 36 NActive= 36 NUniq= 36 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= 340 RedAO= T EigKep= 3.94D-04 NBF= 340 NBsUse= 340 1.00D-06 EigRej= -1.00D+00 NBFU= 340 Initial guess from the checkpoint file: "gau.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.997677 0.005354 0.001079 -0.067896 Ang= 7.81 deg. ExpMin= 9.98D-02 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 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) = -1646.89283947 A.U. after 16 cycles NFock= 16 Conv=0.79D-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 -0.001676071 0.000901367 -0.000226384 2 1 -0.001995432 0.000252371 0.000514193 3 1 -0.001480799 0.000493947 0.000294885 4 1 -0.001645008 0.000160405 0.000184589 5 8 -0.000823282 0.002589199 0.008039209 6 15 0.035188498 0.014751200 0.006678273 7 7 0.007491738 0.016145844 0.010314121 8 8 -0.025733854 -0.018468309 -0.018651865 9 8 0.001318373 0.004324312 0.003424566 10 6 0.001252835 -0.001979586 -0.000174734 11 1 -0.000531445 -0.001438673 0.000259040 12 1 -0.000343828 -0.001474934 0.000398505 13 1 -0.000343001 -0.001180155 0.000782103 14 16 -0.009011840 -0.015696980 -0.009098646 15 6 0.000010879 0.007450578 -0.007201903 16 8 -0.001103635 0.009038851 -0.000735650 17 8 0.004188097 -0.005589298 0.004475308 18 6 -0.001429468 -0.009566555 -0.003015615 19 6 -0.014436691 -0.000292259 0.014194603 20 6 -0.009852709 -0.007102945 0.014910753 21 6 0.004631116 0.007539168 -0.014741577 22 6 -0.002406348 -0.003451799 -0.001058844 23 1 -0.000842201 -0.000971784 -0.001674295 24 1 0.000475625 -0.000103920 -0.000272891 25 1 -0.000569606 -0.000092748 -0.000972721 26 6 0.000496528 -0.002727186 -0.000364613 27 6 0.001066030 0.001220836 0.001277918 28 7 -0.013683659 0.007368177 -0.000312329 29 6 0.054439763 0.001368084 -0.006361309 30 1 0.000174693 0.000155168 0.000852192 31 1 -0.000679585 0.000164568 -0.000232980 32 1 0.001124180 0.000693131 0.000254239 33 1 -0.001139063 0.000090914 0.000727662 34 1 -0.021164912 -0.002719727 -0.004382710 35 1 -0.000627324 -0.000620172 0.001229325 36 1 -0.000338593 -0.001231088 0.000667586 ------------------------------------------------------------------- Cartesian Forces: Max 0.054439763 RMS 0.009139572 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.036695741 RMS 0.004803221 Search for a local minimum. Step number 9 out of a maximum of 195 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 8 9 DE= -6.90D-03 DEPred=-2.37D-02 R= 2.91D-01 Trust test= 2.91D-01 RLast= 6.14D-01 DXMaxT set to 1.43D+00 ITU= 0 0 0 0 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00233 0.00247 0.00300 0.00555 Eigenvalues --- 0.00824 0.00875 0.01122 0.01204 0.01273 Eigenvalues --- 0.01331 0.01570 0.01718 0.01835 0.01885 Eigenvalues --- 0.02158 0.02383 0.02574 0.03471 0.03496 Eigenvalues --- 0.03617 0.04682 0.05245 0.05798 0.06314 Eigenvalues --- 0.07604 0.07840 0.09161 0.09424 0.09795 Eigenvalues --- 0.09819 0.10205 0.10221 0.10248 0.10312 Eigenvalues --- 0.11891 0.11951 0.12161 0.13184 0.13787 Eigenvalues --- 0.15076 0.15695 0.15973 0.15989 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16004 0.16066 Eigenvalues --- 0.16726 0.18284 0.18707 0.18990 0.19309 Eigenvalues --- 0.21093 0.21181 0.21778 0.22474 0.23115 Eigenvalues --- 0.23658 0.24175 0.24579 0.24930 0.24994 Eigenvalues --- 0.26155 0.27222 0.29226 0.30708 0.31005 Eigenvalues --- 0.32001 0.33292 0.33409 0.33540 0.33580 Eigenvalues --- 0.33678 0.33718 0.33946 0.34039 0.34358 Eigenvalues --- 0.34587 0.34737 0.34828 0.34857 0.35184 Eigenvalues --- 0.35532 0.37271 0.37538 0.37809 0.37982 Eigenvalues --- 0.40463 0.41434 0.41978 0.43008 0.49081 Eigenvalues --- 0.50593 0.52375 0.54878 0.57443 0.58319 Eigenvalues --- 0.61280 1.39397 RFO step: Lambda=-3.81478287D-02 EMin= 2.30016515D-03 Quartic linear search produced a step of -0.44765. Iteration 1 RMS(Cart)= 0.16494456 RMS(Int)= 0.02048111 Iteration 2 RMS(Cart)= 0.02649270 RMS(Int)= 0.00442108 Iteration 3 RMS(Cart)= 0.00083705 RMS(Int)= 0.00432767 Iteration 4 RMS(Cart)= 0.00000415 RMS(Int)= 0.00432767 Iteration 5 RMS(Cart)= 0.00000005 RMS(Int)= 0.00432767 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04259 0.00100 0.00048 0.00283 0.00332 2.04591 R2 2.04068 0.00004 0.00074 0.00027 0.00101 2.04169 R3 2.03832 0.00063 0.00138 0.00136 0.00274 2.04106 R4 2.67361 0.00678 0.00349 0.02164 0.02513 2.69874 R5 3.03957 0.01212 0.00228 0.03759 0.03988 3.07945 R6 3.01071 -0.00044 0.00030 0.00218 0.00249 3.01320 R7 2.69579 0.03670 -0.00634 0.10481 0.09847 2.79426 R8 3.02528 0.00427 0.00079 0.01741 0.01820 3.04348 R9 2.87855 -0.01916 -0.00449 -0.05608 -0.06057 2.81798 R10 2.66869 0.00590 0.00426 0.01868 0.02294 2.69163 R11 2.03687 0.00068 0.00162 0.00161 0.00323 2.04010 R12 2.03984 0.00055 0.00079 0.00171 0.00250 2.04234 R13 2.04779 0.00071 0.00046 0.00256 0.00302 2.05081 R14 3.49173 -0.00687 -0.00204 -0.00627 -0.00831 3.48341 R15 2.70556 0.00793 0.00882 0.01538 0.02420 2.72975 R16 2.70222 0.00647 0.00536 0.01376 0.01912 2.72134 R17 2.54533 0.00484 -0.00077 0.01663 0.01595 2.56128 R18 2.66561 -0.00451 0.00375 -0.01550 -0.01224 2.65337 R19 2.74059 0.00748 0.00743 0.02741 0.03537 2.77597 R20 2.02772 0.00115 0.00331 -0.00704 -0.00373 2.02399 R21 2.78386 -0.00026 -0.00284 -0.00711 -0.00954 2.77432 R22 2.54222 -0.01314 -0.01823 -0.04881 -0.06320 2.47902 R23 2.50779 0.01856 0.01022 0.04073 0.05086 2.55865 R24 2.85442 0.00105 -0.00107 0.00167 -0.00346 2.85096 R25 2.71204 0.00087 -0.00347 0.00276 -0.00125 2.71079 R26 2.03007 0.00005 -0.00055 0.00008 -0.00046 2.02961 R27 2.03276 0.00064 -0.00063 0.00125 0.00062 2.03338 R28 2.87412 -0.00125 -0.00128 -0.00279 -0.00721 2.86691 R29 2.05547 0.00045 0.00046 0.00104 0.00151 2.05697 R30 2.04436 0.00034 0.00113 0.00129 0.00242 2.04678 R31 2.86671 -0.00166 -0.00208 -0.00089 -0.00302 2.86368 R32 2.03847 0.00058 0.00096 0.00169 0.00264 2.04111 R33 2.04089 0.00019 0.00101 0.00083 0.00184 2.04273 R34 2.76986 0.00285 -0.00005 0.00657 0.01060 2.78046 R35 1.91188 0.00110 0.00120 0.00264 0.00384 1.91572 R36 1.91813 0.00004 0.00080 0.00060 0.00140 1.91952 R37 2.02751 0.00138 0.00092 0.00285 0.00377 2.03128 A1 1.92255 -0.00176 -0.00177 -0.00668 -0.00849 1.91406 A2 1.92126 -0.00179 -0.00152 -0.00759 -0.00915 1.91211 A3 1.85421 0.00195 0.00295 0.00851 0.01142 1.86562 A4 1.90812 -0.00148 -0.00157 -0.00618 -0.00779 1.90033 A5 1.93078 0.00163 0.00069 0.00630 0.00696 1.93774 A6 1.92654 0.00152 0.00130 0.00592 0.00719 1.93372 A7 2.07947 0.00316 -0.00163 0.00725 0.00562 2.08509 A8 1.83821 0.00078 0.00236 0.01351 0.01580 1.85401 A9 1.95282 -0.00242 -0.00300 -0.02496 -0.02799 1.92483 A10 1.75525 -0.00137 -0.00314 0.00727 0.00394 1.75919 A11 2.06249 0.00093 0.00269 0.00294 0.00569 2.06817 A12 1.83952 0.00040 0.00122 0.01342 0.01453 1.85406 A13 1.98457 0.00139 -0.00075 -0.00892 -0.00978 1.97479 A14 2.48608 -0.00800 -0.05298 0.11277 0.05979 2.54587 A15 2.08399 0.00403 -0.00131 0.01061 0.00930 2.09329 A16 1.92109 0.00154 0.00115 0.00577 0.00689 1.92798 A17 1.85744 0.00155 0.00345 0.00685 0.01027 1.86771 A18 1.93056 0.00115 0.00073 0.00420 0.00490 1.93546 A19 1.92470 -0.00141 -0.00188 -0.00556 -0.00747 1.91723 A20 1.91239 -0.00126 -0.00166 -0.00559 -0.00727 1.90512 A21 1.91717 -0.00151 -0.00170 -0.00538 -0.00711 1.91006 A22 1.92445 -0.02021 -0.04363 0.04240 -0.00119 1.92326 A23 1.95169 0.00726 0.02138 -0.00359 0.01792 1.96962 A24 2.03462 0.00295 0.00624 -0.00713 -0.00008 2.03454 A25 1.74443 0.00022 0.00497 -0.03041 -0.02590 1.71853 A26 1.74548 0.00241 -0.00216 -0.01902 -0.02102 1.72446 A27 2.02382 0.00304 0.00123 0.01631 0.01749 2.04131 A28 2.20993 -0.00858 -0.00746 0.01084 0.00334 2.21326 A29 2.02731 0.00412 0.00420 -0.01245 -0.00831 2.01900 A30 2.04282 0.00445 0.00387 0.00192 0.00590 2.04872 A31 2.11050 -0.00096 -0.00071 -0.00190 -0.00160 2.10889 A32 2.11835 -0.00114 -0.00446 -0.00015 -0.00523 2.11312 A33 2.05433 0.00211 0.00513 0.00212 0.00661 2.06093 A34 2.09823 -0.00099 -0.00209 0.00032 -0.00408 2.09415 A35 2.05160 0.00076 0.00272 0.00521 0.00343 2.05503 A36 2.13333 0.00024 -0.00062 -0.00545 0.00063 2.13397 A37 2.05611 -0.00142 0.00100 -0.00616 -0.00381 2.05230 A38 2.06498 0.00062 -0.00119 -0.00073 -0.00325 2.06174 A39 2.16135 0.00079 0.00007 0.00668 0.00665 2.16800 A40 2.09554 -0.00024 0.00088 -0.00046 0.00033 2.09587 A41 2.12015 0.00046 0.00040 0.00120 0.00164 2.12180 A42 2.06740 -0.00022 -0.00131 -0.00074 -0.00199 2.06541 A43 2.16211 -0.00083 -0.00304 0.00649 0.00296 2.16507 A44 2.04292 -0.00029 0.00166 -0.00525 -0.00335 2.03957 A45 2.07812 0.00111 0.00135 -0.00127 0.00032 2.07844 A46 1.93862 -0.00140 -0.00528 -0.00844 -0.01557 1.92304 A47 1.90071 0.00105 0.00425 0.01187 0.01522 1.91593 A48 1.93406 0.00022 -0.00198 -0.00573 -0.00589 1.92816 A49 1.92275 0.00108 0.00407 0.00817 0.01278 1.93553 A50 1.90481 -0.00088 -0.00214 -0.00872 -0.01052 1.89428 A51 1.86141 0.00000 0.00135 0.00351 0.00469 1.86611 A52 1.88670 -0.00089 -0.00002 0.00143 0.00048 1.88718 A53 1.97576 0.00111 0.00640 0.00816 0.01300 1.98876 A54 1.95215 -0.00048 -0.00497 -0.00938 -0.01242 1.93973 A55 1.87514 0.00061 0.00180 0.00557 0.00920 1.88433 A56 1.85316 -0.00025 -0.00350 -0.00589 -0.01077 1.84239 A57 1.91493 -0.00016 -0.00015 -0.00014 -0.00037 1.91455 A58 1.95312 0.00124 0.00164 0.01065 0.01642 1.96954 A59 1.92155 -0.00154 -0.00082 -0.00712 -0.00953 1.91202 A60 1.91690 0.00106 0.00120 0.00214 0.00256 1.91946 A61 1.91881 0.00169 0.00483 0.01023 0.01214 1.93095 A62 1.90401 -0.00251 -0.00657 -0.01527 -0.02146 1.88255 A63 1.84636 -0.00003 -0.00049 -0.00143 -0.00135 1.84501 A64 2.06845 0.00243 0.01118 0.04026 0.03169 2.10014 A65 2.13239 -0.00003 0.01398 0.05657 0.03314 2.16553 A66 1.95100 0.00445 0.01918 0.08278 0.06500 2.01600 D1 3.14122 0.00009 0.00149 0.00450 0.00600 -3.13597 D2 1.05482 0.00014 0.00147 0.00398 0.00544 1.06026 D3 -1.05943 -0.00008 0.00213 0.00365 0.00579 -1.05364 D4 2.22494 -0.00123 0.01765 -0.01346 0.00410 2.22904 D5 -0.03726 -0.00134 0.01451 -0.01015 0.00447 -0.03280 D6 -2.14992 -0.00106 0.01854 0.00756 0.02608 -2.12384 D7 1.09627 0.00269 -0.00965 0.03501 0.02546 1.12174 D8 -2.99097 0.00077 -0.00969 0.01514 0.00542 -2.98555 D9 -0.75072 0.00377 -0.00751 0.01724 0.00967 -0.74105 D10 1.61185 -0.00057 -0.01201 -0.01189 -0.02392 1.58793 D11 -2.76404 -0.00010 -0.01023 0.00921 -0.00095 -2.76499 D12 -0.47806 0.00250 -0.00622 0.01745 0.01119 -0.46687 D13 -0.69802 0.00144 0.07983 0.11463 0.19477 -0.50325 D14 -2.62236 0.00863 0.08826 0.12936 0.21709 -2.40527 D15 1.27537 -0.00783 0.05130 0.11569 0.16720 1.44257 D16 0.99653 -0.00026 0.00048 -0.00643 -0.00596 0.99057 D17 3.08212 -0.00020 0.00089 -0.00591 -0.00501 3.07711 D18 -1.11932 -0.00045 0.00132 -0.00599 -0.00466 -1.12398 D19 0.76121 -0.00089 -0.04237 -0.01981 -0.06244 0.69877 D20 -2.46835 -0.00076 -0.03248 -0.01541 -0.04809 -2.51644 D21 2.81800 -0.00048 -0.03271 -0.02272 -0.05567 2.76233 D22 -0.41156 -0.00035 -0.02282 -0.01832 -0.04131 -0.45288 D23 -1.39124 0.00353 -0.03057 -0.02018 -0.05034 -1.44158 D24 1.66239 0.00365 -0.02068 -0.01577 -0.03599 1.62640 D25 3.09940 -0.00042 0.00321 -0.01074 -0.00722 3.09218 D26 -0.04671 0.00008 0.01243 0.00880 0.02114 -0.02557 D27 0.04646 -0.00053 -0.00676 -0.01455 -0.02116 0.02530 D28 -3.09965 -0.00002 0.00246 0.00499 0.00720 -3.09245 D29 -3.09489 0.00064 -0.00742 -0.00267 -0.00978 -3.10468 D30 0.05582 0.00073 -0.00430 0.00181 -0.00245 0.05337 D31 -0.03255 0.00007 0.00104 0.00186 0.00311 -0.02944 D32 3.11816 0.00016 0.00416 0.00634 0.01045 3.12861 D33 -0.02506 0.00120 0.01287 0.02555 0.03800 0.01293 D34 3.10930 0.00116 0.01705 0.03759 0.05410 -3.11979 D35 3.12089 0.00073 0.00389 0.00671 0.01050 3.13139 D36 -0.02794 0.00068 0.00808 0.01875 0.02660 -0.00134 D37 -0.01512 -0.00102 -0.01268 -0.02251 -0.03462 -0.04974 D38 -3.11687 -0.00088 -0.00970 -0.01697 -0.02508 3.14123 D39 3.13406 -0.00097 -0.01707 -0.03518 -0.05148 3.08257 D40 0.03230 -0.00084 -0.01408 -0.02964 -0.04194 -0.00964 D41 2.99216 0.00529 0.03969 0.10714 0.14809 3.14026 D42 0.42265 -0.00978 -0.08830 -0.27656 -0.36209 0.06056 D43 -0.15682 0.00524 0.04397 0.11946 0.16456 0.00775 D44 -2.72633 -0.00983 -0.08403 -0.26423 -0.34561 -3.07195 D45 0.02955 0.00056 0.00711 0.01019 0.01714 0.04669 D46 -3.12669 0.00043 0.00500 0.01025 0.01551 -3.11117 D47 3.12892 0.00041 0.00391 0.00411 0.00671 3.13562 D48 -0.02732 0.00028 0.00180 0.00418 0.00507 -0.02224 D49 -0.43826 -0.00219 -0.01445 -0.04597 -0.06040 -0.49866 D50 1.68227 -0.00104 -0.00996 -0.03331 -0.04444 1.63783 D51 -2.55866 -0.00028 -0.00691 -0.02522 -0.03297 -2.59163 D52 2.74576 -0.00199 -0.01130 -0.03975 -0.04990 2.69585 D53 -1.41690 -0.00084 -0.00681 -0.02709 -0.03394 -1.45084 D54 0.62536 -0.00008 -0.00375 -0.01900 -0.02247 0.60289 D55 -0.00718 -0.00009 -0.00137 0.00014 -0.00130 -0.00848 D56 3.12512 -0.00019 -0.00454 -0.00445 -0.00880 3.11631 D57 -3.13457 0.00002 0.00065 0.00006 0.00025 -3.13432 D58 -0.00227 -0.00007 -0.00252 -0.00453 -0.00725 -0.00953 D59 0.92692 0.00009 0.01348 0.02955 0.03993 0.96685 D60 3.00193 0.00094 0.01969 0.04244 0.05990 3.06183 D61 -1.10715 0.00121 0.02050 0.04115 0.05958 -1.04758 D62 -1.18066 -0.00103 0.00892 0.01473 0.02261 -1.15805 D63 0.89435 -0.00019 0.01513 0.02762 0.04258 0.93693 D64 3.06845 0.00009 0.01594 0.02633 0.04226 3.11071 D65 3.06435 -0.00114 0.00621 0.01090 0.01584 3.08019 D66 -1.14382 -0.00029 0.01242 0.02379 0.03581 -1.10801 D67 1.03027 -0.00002 0.01322 0.02250 0.03549 1.06576 D68 -1.07144 0.00356 0.01553 0.06251 0.07442 -0.99702 D69 3.07226 0.00163 0.00876 0.04712 0.05423 3.12649 D70 1.04593 0.00194 0.00913 0.05174 0.05989 1.10582 D71 3.07391 0.00238 0.00674 0.04860 0.05292 3.12683 D72 0.93443 0.00045 -0.00003 0.03321 0.03273 0.96716 D73 -1.09190 0.00076 0.00035 0.03783 0.03839 -1.05351 D74 1.02587 0.00239 0.00781 0.04901 0.05434 1.08021 D75 -1.11361 0.00045 0.00104 0.03362 0.03415 -1.07947 D76 -3.13994 0.00077 0.00141 0.03824 0.03981 -3.10013 D77 0.68877 -0.00563 -0.04355 -0.13074 -0.17574 0.51303 D78 -2.96890 0.00663 0.07124 0.20877 0.28353 -2.68537 D79 2.82981 -0.00553 -0.03997 -0.12525 -0.16759 2.66222 D80 -0.82786 0.00672 0.07483 0.21426 0.29168 -0.53618 D81 -1.43603 -0.00605 -0.04164 -0.12993 -0.17477 -1.61080 D82 1.18949 0.00620 0.07315 0.20958 0.28450 1.47399 Item Value Threshold Converged? Maximum Force 0.036696 0.000450 NO RMS Force 0.004803 0.000300 NO Maximum Displacement 0.795815 0.001800 NO RMS Displacement 0.178349 0.001200 NO Predicted change in Energy=-1.972674D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.225526 -0.063454 -0.036196 2 1 0 0.833081 0.588029 0.734312 3 1 0 0.931333 -1.083319 0.165350 4 1 0 0.828159 0.231729 -0.996169 5 8 0 2.646781 0.074170 -0.011753 6 15 0 3.552759 -0.776377 -1.065931 7 7 0 4.502540 0.279715 -1.790548 8 8 0 2.691455 -1.640297 -1.901537 9 8 0 4.491890 -1.606923 -0.054961 10 6 0 4.085238 -2.895014 0.396948 11 1 0 3.907612 -3.550697 -0.442105 12 1 0 4.889548 -3.285588 1.004052 13 1 0 3.181587 -2.828176 0.994193 14 16 0 5.612996 1.260569 -1.621651 15 6 0 5.586846 1.964277 0.081883 16 8 0 5.398518 2.483380 -2.360149 17 8 0 6.950037 0.725665 -1.618670 18 6 0 5.331734 1.295648 1.232919 19 6 0 5.405875 1.977510 2.531945 20 6 0 5.744014 3.404830 2.593181 21 6 0 6.035772 4.030639 1.428491 22 6 0 5.952186 3.315893 0.187563 23 1 0 5.091895 0.251831 1.224351 24 1 0 6.318508 5.066445 1.402195 25 1 0 6.164778 3.835228 -0.730540 26 6 0 5.808074 4.063073 3.949161 27 6 0 4.871351 3.362981 4.915612 28 7 0 5.232472 1.891440 4.939788 29 6 0 5.171776 1.266390 3.609178 30 1 0 6.831653 4.045529 4.319052 31 1 0 5.515917 5.103695 3.879349 32 1 0 4.926533 3.736213 5.927685 33 1 0 4.627491 1.404325 5.591262 34 1 0 4.982598 0.208278 3.602990 35 1 0 3.848982 3.404994 4.567056 36 1 0 6.175484 1.771371 5.297695 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082648 0.000000 3 H 1.080414 1.768269 0.000000 4 H 1.080084 1.766788 1.757590 0.000000 5 O 1.428113 2.027356 2.076996 2.073954 0.000000 6 P 2.642844 3.535411 2.912412 2.905957 1.629576 7 N 3.732872 4.464852 4.293823 3.759576 2.578798 8 O 2.848663 3.920038 2.771331 2.792140 2.551995 9 O 3.612725 4.339084 3.605588 4.205881 2.496471 10 C 4.047628 4.777230 3.644584 4.725024 3.324492 11 H 4.418055 5.288265 3.913463 4.908845 3.861937 12 H 4.988920 5.615389 4.606612 5.732999 4.165313 13 H 3.539995 4.153730 2.965662 4.343176 3.117941 14 S 4.849392 5.371262 5.532193 4.934004 3.577393 15 C 4.811107 4.991794 5.564945 5.177743 3.496463 16 O 5.413038 5.831917 6.249419 5.274329 4.346413 17 O 5.991407 6.555350 6.532989 6.173238 4.639465 18 C 4.507633 4.581180 5.114950 5.136433 3.201591 19 C 5.313775 5.106132 5.915317 6.037452 4.207814 20 C 6.273704 5.958777 7.014254 6.864229 5.241358 21 C 6.484241 6.277057 7.335080 6.886939 5.404925 22 C 5.814755 5.826270 6.675518 6.096634 4.634026 23 H 4.078872 4.300078 4.496042 4.807344 2.745560 24 H 7.370434 7.112818 8.268678 7.698737 6.356385 25 H 6.330722 6.412260 7.237657 6.444785 5.199857 26 C 7.342414 6.867440 8.036491 7.995939 6.449338 27 C 7.039382 6.441370 7.606466 7.816732 6.328026 28 N 6.681141 6.224110 7.081260 7.575500 5.874183 29 C 5.534449 5.248743 5.946634 6.414574 4.572541 30 H 8.202474 7.796636 8.852802 8.879109 7.213925 31 H 7.774212 7.225748 8.549347 8.335574 6.976298 32 H 7.981403 7.323833 8.508468 8.775980 7.340623 33 H 6.737657 6.217222 7.020718 7.694424 6.089852 34 H 5.237662 5.058855 5.467938 6.197756 4.305855 35 H 6.332660 5.632129 6.930560 7.081275 5.788365 36 H 7.504603 7.125029 7.873458 8.401018 6.597157 6 7 8 9 10 6 P 0.000000 7 N 1.594517 0.000000 8 O 1.478661 2.641741 0.000000 9 O 1.610539 2.563548 2.579249 0.000000 10 C 2.629101 3.877910 2.966476 1.424348 0.000000 11 H 2.865647 4.104180 2.694180 2.066281 1.079574 12 H 3.516813 4.546532 3.997630 2.024242 1.080758 13 H 2.931170 4.377063 3.168050 2.075832 1.085243 14 S 2.950009 1.491212 4.126592 3.454549 4.865970 15 C 3.600857 2.742165 5.030924 3.737796 5.095763 16 O 3.963312 2.446091 4.954112 4.781887 6.184934 17 O 3.755416 2.493723 4.879888 3.732109 5.037768 18 C 3.569699 3.295608 5.041395 3.284644 4.451320 19 C 4.895166 4.731011 6.333433 4.513935 5.481221 20 C 5.972704 5.524915 7.414440 5.805010 6.874810 21 C 5.957760 5.175176 7.377877 6.030448 7.268655 22 C 4.906646 3.902919 6.289716 5.140564 6.488814 23 H 2.944749 3.072090 4.371892 2.334868 3.405964 24 H 6.919507 6.033583 8.309666 7.070620 8.329637 25 H 5.310558 4.065504 6.589126 5.733408 7.133854 26 C 7.325153 6.997319 8.744851 7.064997 8.000085 27 C 7.392688 7.390205 8.732598 7.039214 7.758789 28 N 6.782871 6.959014 8.107630 6.142843 6.698036 29 C 5.352641 5.529778 6.705879 4.705751 5.368079 30 H 7.937252 7.545418 9.389653 7.520418 8.431894 31 H 7.930008 7.513018 9.320818 7.846006 8.840436 32 H 8.435721 8.467483 9.757005 8.033061 8.675829 33 H 7.087223 7.468030 8.316249 6.400456 6.764559 34 H 4.981246 5.415331 6.242306 4.112949 4.551306 35 H 7.021550 7.114326 8.284777 6.848042 7.558818 36 H 7.339309 7.434176 8.695222 6.549679 7.082486 11 12 13 14 15 11 H 0.000000 12 H 1.768007 0.000000 13 H 1.764115 1.768178 0.000000 14 S 5.239078 5.299551 5.428833 0.000000 15 C 5.788724 5.375658 5.439226 1.843344 0.000000 16 O 6.504750 6.697603 6.661758 1.444523 2.503689 17 O 5.378468 5.216745 5.801556 1.440073 2.506856 18 C 5.321737 4.608214 4.656828 2.868607 1.355371 19 C 6.453746 5.504657 5.514232 4.220102 2.456772 20 C 7.807989 6.929440 6.926266 4.730732 2.899398 21 C 8.093506 7.417625 7.441662 4.141907 2.506939 22 C 7.192136 6.736127 6.787964 2.759105 1.404104 23 H 4.317270 3.550043 3.631624 3.064119 2.117234 24 H 9.136136 8.482741 8.504809 4.911830 3.449927 25 H 7.728510 7.439156 7.501672 2.779822 2.120022 26 C 8.992467 7.969954 7.944783 6.239072 4.405647 27 C 8.799595 7.713891 7.520855 6.906951 5.082641 28 N 7.767682 6.512237 6.484491 6.602671 4.871357 29 C 6.419917 5.252318 5.250188 5.249408 3.619549 30 H 9.429808 8.276852 8.463184 6.673310 4.882084 31 H 9.806125 8.890429 8.757157 6.711187 4.927648 32 H 9.731982 8.576084 8.394962 7.974491 6.144035 33 H 7.840407 6.565551 6.413872 7.281346 5.620246 34 H 5.625680 4.355484 4.389706 5.366711 3.980808 35 H 8.571859 7.651253 7.215482 6.783096 5.021216 36 H 8.149415 6.757355 6.974194 6.960938 5.252466 16 17 18 19 20 16 O 0.000000 17 O 2.458977 0.000000 18 C 3.784878 3.327964 0.000000 19 C 4.918185 4.602081 1.468979 0.000000 20 C 5.050140 5.135378 2.543410 1.468105 0.000000 21 C 4.141727 4.587366 2.830918 2.414481 1.353980 22 C 2.736871 3.311716 2.357779 2.754243 2.416246 23 H 4.233494 3.429282 1.071051 2.187773 3.498622 24 H 4.655517 5.326052 3.901447 3.413320 2.123547 25 H 2.251727 3.327881 3.316414 3.830255 3.377781 26 C 6.516944 6.591139 3.906854 2.553397 1.508665 27 C 7.347673 7.346647 4.248300 2.808401 2.481326 28 N 7.325779 6.879130 3.755755 2.415612 2.838765 29 C 6.096339 5.548422 2.381817 1.311840 2.435700 30 H 7.007561 6.803826 4.397251 3.082742 2.138243 31 H 6.768394 7.173009 4.640984 3.405971 2.142988 32 H 8.395269 8.372899 5.306729 3.854070 3.449204 33 H 8.061252 7.605124 4.416211 3.208402 3.773213 34 H 6.395944 5.603948 2.630875 2.111038 3.437647 35 H 7.157975 7.420145 4.214779 2.933139 2.736299 36 H 7.730020 7.037723 4.178592 2.878223 3.188848 21 22 23 24 25 21 C 0.000000 22 C 1.434487 0.000000 23 H 3.900252 3.347164 0.000000 24 H 1.074022 2.161933 4.971591 0.000000 25 H 2.171691 1.076019 4.220594 2.467405 0.000000 26 C 2.531141 3.837795 4.739522 2.784660 4.698803 27 C 3.736530 4.850245 4.832526 4.164151 5.811626 28 N 4.189351 5.013052 4.063564 4.875929 6.066310 29 C 3.625322 4.064105 2.592896 4.541606 5.139857 30 H 2.998164 4.286610 5.195775 3.132673 5.097776 31 H 2.725509 4.125027 5.547016 2.604195 4.825049 32 H 4.643257 5.846164 5.855733 4.918045 6.773109 33 H 5.119516 5.882931 4.540245 5.815405 6.945338 34 H 4.521953 4.718317 2.381546 5.498176 5.773369 35 H 3.876089 4.859153 4.760352 4.344573 5.797631 36 H 4.482695 5.343114 4.480547 5.104203 6.371753 26 27 28 29 30 26 C 0.000000 27 C 1.517104 0.000000 28 N 2.455330 1.515396 0.000000 29 C 2.888234 2.488517 1.471357 0.000000 30 H 1.088504 2.159755 2.753687 3.314019 0.000000 31 H 1.083109 2.125886 3.394621 3.862166 1.744768 32 H 2.190550 1.080110 2.114882 3.396416 2.512540 33 H 3.340540 2.086218 1.013756 2.060080 3.667807 34 H 3.957358 3.418700 2.163909 1.074908 4.319287 35 H 2.157058 1.080969 2.084183 2.690900 3.060738 36 H 2.684293 2.092838 1.015768 2.028183 2.561268 31 32 33 34 35 31 H 0.000000 32 H 2.532402 0.000000 33 H 4.171964 2.374934 0.000000 34 H 4.932130 4.225361 2.347308 0.000000 35 H 2.477336 1.766956 2.378603 3.526118 0.000000 36 H 3.681184 2.411922 1.617771 2.595817 2.935160 36 36 H 0.000000 Stoichiometry C11H16N2O5PS(1+) Framework group C1[X(C11H16N2O5PS)] Deg. of freedom 102 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 2.083206 -2.057981 -2.289882 2 1 0 1.222874 -2.393812 -2.854836 3 1 0 2.627401 -2.912275 -1.913945 4 1 0 2.734897 -1.483048 -2.931235 5 8 0 1.588021 -1.253979 -1.218492 6 15 0 2.638226 -0.578830 -0.171229 7 7 0 2.282288 0.974687 -0.122482 8 8 0 4.022764 -0.975210 -0.506458 9 8 0 2.120218 -1.203175 1.220063 10 6 0 2.669427 -2.427396 1.697996 11 1 0 3.741696 -2.347726 1.794805 12 1 0 2.226626 -2.616168 2.665638 13 1 0 2.432379 -3.246242 1.026392 14 16 0 1.257740 1.995460 0.240892 15 6 0 -0.434498 1.280280 0.090019 16 8 0 1.134711 3.042858 -0.746258 17 8 0 1.206608 2.392750 1.624134 18 6 0 -0.823715 0.032463 0.448476 19 6 0 -2.227604 -0.382417 0.326527 20 6 0 -3.225977 0.553965 -0.204296 21 6 0 -2.810930 1.805739 -0.510985 22 6 0 -1.428158 2.159913 -0.368668 23 1 0 -0.122786 -0.671722 0.848442 24 1 0 -3.492817 2.550274 -0.877349 25 1 0 -1.111816 3.152141 -0.639276 26 6 0 -4.655524 0.083969 -0.311852 27 6 0 -4.698550 -1.418937 -0.514408 28 7 0 -3.931438 -2.069603 0.618994 29 6 0 -2.541799 -1.595582 0.714389 30 1 0 -5.205861 0.371154 0.582293 31 1 0 -5.148310 0.558775 -1.151403 32 1 0 -5.696541 -1.831977 -0.521477 33 1 0 -3.958637 -3.077376 0.512437 34 1 0 -1.848098 -2.282827 1.163724 35 1 0 -4.179252 -1.705509 -1.418122 36 1 0 -4.388776 -1.874210 1.504685 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4352155 0.2029043 0.1623882 Standard basis: 6-31G(d) (6D, 7F) There are 340 symmetry adapted cartesian basis functions of A symmetry. There are 340 symmetry adapted basis functions of A symmetry. 340 basis functions, 672 primitive gaussians, 340 cartesian basis functions 83 alpha electrons 83 beta electrons nuclear repulsion energy 2038.8546645600 Hartrees. NAtoms= 36 NActive= 36 NUniq= 36 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= 340 RedAO= T EigKep= 4.00D-04 NBF= 340 NBsUse= 340 1.00D-06 EigRej= -1.00D+00 NBFU= 340 Initial guess from the checkpoint file: "gau.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999830 -0.010911 0.014804 -0.001115 Ang= -2.11 deg. ExpMin= 9.98D-02 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 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) = -1646.90202637 A.U. after 15 cycles NFock= 15 Conv=0.29D-08 -V/T= 2.0016 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 0.001511126 0.001043117 -0.001889844 2 1 0.001809399 0.000015806 -0.000260332 3 1 0.000785447 0.000218513 -0.000099416 4 1 0.000972337 -0.000149292 0.000435835 5 8 0.005338047 -0.004182349 -0.002312782 6 15 -0.027845049 -0.018271661 -0.022499691 7 7 -0.017541374 -0.011633698 0.010985272 8 8 0.024452369 0.020778092 0.021577757 9 8 -0.000634499 0.002693536 0.001962161 10 6 -0.001080836 -0.000275214 -0.001912293 11 1 0.000234142 0.001378211 0.000164428 12 1 0.000550149 0.001129630 -0.000611274 13 1 0.000996750 0.000927166 -0.000626154 14 16 0.020292894 0.014843107 -0.000988031 15 6 -0.006307610 -0.002482585 0.003950086 16 8 0.003349330 -0.007545866 0.001225534 17 8 -0.007146443 0.000618233 -0.002812577 18 6 0.004698396 0.003792124 -0.002116136 19 6 0.001142560 0.010431853 -0.024182848 20 6 0.005754713 0.006270009 -0.013023879 21 6 -0.003607043 -0.005968547 0.010367552 22 6 -0.000489833 0.002330365 0.002980833 23 1 -0.002177534 -0.003479952 -0.000910173 24 1 -0.000497799 0.000132463 0.000749967 25 1 -0.000220273 0.000070480 -0.000076718 26 6 -0.000491508 0.001766894 -0.001647138 27 6 -0.002127082 0.000456592 -0.001226346 28 7 0.000313924 -0.003182231 -0.001785146 29 6 -0.001014516 -0.011379926 0.019804518 30 1 -0.000535302 -0.000297909 0.000253887 31 1 0.000705880 -0.000243516 -0.000170200 32 1 0.002110707 -0.000787181 -0.000404959 33 1 0.000252333 -0.001308612 -0.002227705 34 1 -0.001990920 0.001636078 0.002426207 35 1 -0.000427177 0.000212320 0.002092898 36 1 -0.001135706 0.000443952 0.002806707 ------------------------------------------------------------------- Cartesian Forces: Max 0.027845049 RMS 0.007661388 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.038576804 RMS 0.004626561 Search for a local minimum. Step number 10 out of a maximum of 195 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 8 9 10 DE= -9.19D-03 DEPred=-1.97D-02 R= 4.66D-01 Trust test= 4.66D-01 RLast= 9.33D-01 DXMaxT set to 1.43D+00 ITU= 0 0 0 0 0 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00231 0.00263 0.00300 0.00571 Eigenvalues --- 0.00776 0.00881 0.01112 0.01191 0.01251 Eigenvalues --- 0.01317 0.01516 0.01716 0.01815 0.01868 Eigenvalues --- 0.02138 0.02385 0.02557 0.03413 0.03468 Eigenvalues --- 0.03680 0.04614 0.05283 0.05801 0.06296 Eigenvalues --- 0.07581 0.07896 0.09006 0.09558 0.09717 Eigenvalues --- 0.09740 0.09788 0.10132 0.10148 0.10419 Eigenvalues --- 0.11088 0.12043 0.12163 0.12558 0.14840 Eigenvalues --- 0.15407 0.15859 0.15990 0.15998 0.15999 Eigenvalues --- 0.16000 0.16000 0.16004 0.16013 0.16052 Eigenvalues --- 0.16684 0.16928 0.18857 0.19136 0.19791 Eigenvalues --- 0.21104 0.21198 0.21609 0.22473 0.23308 Eigenvalues --- 0.23821 0.24027 0.24659 0.24961 0.25000 Eigenvalues --- 0.26196 0.27150 0.30477 0.30799 0.31881 Eigenvalues --- 0.33280 0.33401 0.33538 0.33580 0.33678 Eigenvalues --- 0.33718 0.33891 0.34067 0.34078 0.34494 Eigenvalues --- 0.34726 0.34827 0.34858 0.35051 0.35483 Eigenvalues --- 0.37251 0.37502 0.37726 0.37970 0.40030 Eigenvalues --- 0.41860 0.42398 0.42991 0.48023 0.49625 Eigenvalues --- 0.50818 0.52766 0.54394 0.57148 0.59119 Eigenvalues --- 0.61007 1.21142 RFO step: Lambda=-8.60883808D-03 EMin= 2.29911414D-03 Quartic linear search produced a step of -0.25448. Iteration 1 RMS(Cart)= 0.15495674 RMS(Int)= 0.00512710 Iteration 2 RMS(Cart)= 0.01494395 RMS(Int)= 0.00100649 Iteration 3 RMS(Cart)= 0.00006282 RMS(Int)= 0.00100610 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00100610 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04591 -0.00083 -0.00084 -0.00150 -0.00234 2.04356 R2 2.04169 -0.00044 -0.00026 -0.00183 -0.00209 2.03960 R3 2.04106 -0.00079 -0.00070 -0.00253 -0.00323 2.03783 R4 2.69874 -0.00513 -0.00639 -0.00841 -0.01480 2.68394 R5 3.07945 -0.01005 -0.01015 -0.01425 -0.02439 3.05506 R6 3.01320 -0.01050 -0.00063 -0.01759 -0.01823 2.99497 R7 2.79426 -0.03858 -0.02506 -0.06136 -0.08642 2.70784 R8 3.04348 -0.00362 -0.00463 -0.00578 -0.01041 3.03307 R9 2.81798 0.01139 0.01541 0.01233 0.02774 2.84572 R10 2.69163 -0.00400 -0.00584 -0.00639 -0.01223 2.67940 R11 2.04010 -0.00100 -0.00082 -0.00325 -0.00407 2.03603 R12 2.04234 -0.00034 -0.00064 -0.00104 -0.00168 2.04066 R13 2.05081 -0.00112 -0.00077 -0.00259 -0.00335 2.04746 R14 3.48341 -0.00268 0.00212 -0.01610 -0.01399 3.46943 R15 2.72975 -0.00751 -0.00616 -0.01664 -0.02279 2.70696 R16 2.72134 -0.00687 -0.00487 -0.01201 -0.01688 2.70446 R17 2.56128 -0.00681 -0.00406 -0.00922 -0.01331 2.54797 R18 2.65337 0.00163 0.00311 -0.00133 0.00188 2.65525 R19 2.77597 -0.00526 -0.00900 -0.01472 -0.02384 2.75213 R20 2.02399 0.00389 0.00095 0.00623 0.00718 2.03117 R21 2.77432 0.00082 0.00243 0.00138 0.00371 2.77802 R22 2.47902 0.02256 0.01608 0.03498 0.05018 2.52920 R23 2.55865 -0.01361 -0.01294 -0.02314 -0.03606 2.52259 R24 2.85096 0.00089 0.00088 -0.00024 0.00155 2.85251 R25 2.71079 -0.00112 0.00032 -0.00035 0.00009 2.71088 R26 2.02961 -0.00002 0.00012 0.00044 0.00055 2.03016 R27 2.03338 0.00006 -0.00016 0.00123 0.00107 2.03445 R28 2.86691 0.00284 0.00183 0.00447 0.00715 2.87406 R29 2.05697 -0.00041 -0.00038 -0.00076 -0.00115 2.05583 R30 2.04678 -0.00041 -0.00062 -0.00158 -0.00220 2.04458 R31 2.86368 0.00162 0.00077 0.00401 0.00470 2.86838 R32 2.04111 -0.00054 -0.00067 -0.00142 -0.00209 2.03902 R33 2.04273 -0.00026 -0.00047 -0.00129 -0.00176 2.04098 R34 2.78046 -0.00430 -0.00270 -0.00462 -0.00824 2.77223 R35 1.91572 -0.00095 -0.00098 -0.00201 -0.00299 1.91273 R36 1.91952 -0.00012 -0.00036 -0.00074 -0.00110 1.91843 R37 2.03128 -0.00127 -0.00096 -0.00244 -0.00340 2.02788 A1 1.91406 0.00120 0.00216 0.00354 0.00569 1.91975 A2 1.91211 0.00113 0.00233 0.00228 0.00460 1.91671 A3 1.86562 -0.00215 -0.00291 -0.00847 -0.01138 1.85424 A4 1.90033 0.00079 0.00198 0.00253 0.00451 1.90484 A5 1.93774 -0.00043 -0.00177 0.00090 -0.00087 1.93687 A6 1.93372 -0.00054 -0.00183 -0.00083 -0.00266 1.93106 A7 2.08509 -0.00094 -0.00143 0.00487 0.00344 2.08853 A8 1.85401 -0.00409 -0.00402 -0.00825 -0.01239 1.84162 A9 1.92483 0.00534 0.00712 0.01706 0.02419 1.94901 A10 1.75919 -0.00169 -0.00100 -0.00679 -0.00789 1.75129 A11 2.06817 0.00231 -0.00145 0.00737 0.00590 2.07407 A12 1.85406 -0.00391 -0.00370 -0.01244 -0.01623 1.83783 A13 1.97479 0.00100 0.00249 -0.00005 0.00247 1.97725 A14 2.54587 -0.00787 -0.01521 0.01482 -0.00040 2.54547 A15 2.09329 -0.00268 -0.00237 -0.00164 -0.00400 2.08929 A16 1.92798 -0.00090 -0.00175 -0.00281 -0.00457 1.92341 A17 1.86771 -0.00157 -0.00261 -0.00609 -0.00871 1.85900 A18 1.93546 -0.00090 -0.00125 -0.00286 -0.00411 1.93135 A19 1.91723 0.00109 0.00190 0.00365 0.00554 1.92277 A20 1.90512 0.00107 0.00185 0.00368 0.00552 1.91064 A21 1.91006 0.00120 0.00181 0.00440 0.00620 1.91626 A22 1.92326 -0.02137 0.00030 -0.05057 -0.05011 1.87315 A23 1.96962 0.00422 -0.00456 0.00747 0.00328 1.97290 A24 2.03454 -0.00004 0.00002 -0.00829 -0.00781 2.02674 A25 1.71853 0.00854 0.00659 0.02278 0.02921 1.74774 A26 1.72446 0.01035 0.00535 0.03588 0.04101 1.76547 A27 2.04131 -0.00248 -0.00445 -0.00468 -0.00983 2.03148 A28 2.21326 -0.00922 -0.00085 -0.03035 -0.03116 2.18210 A29 2.01900 0.00810 0.00212 0.02335 0.02549 2.04450 A30 2.04872 0.00113 -0.00150 0.00688 0.00531 2.05403 A31 2.10889 -0.00194 0.00041 -0.00844 -0.00829 2.10060 A32 2.11312 0.00020 0.00133 0.00212 0.00358 2.11670 A33 2.06093 0.00176 -0.00168 0.00643 0.00489 2.06582 A34 2.09415 0.00076 0.00104 0.00434 0.00586 2.10001 A35 2.05503 0.00142 -0.00087 0.00093 0.00101 2.05604 A36 2.13397 -0.00219 -0.00016 -0.00538 -0.00701 2.12696 A37 2.05230 0.00170 0.00097 0.00454 0.00514 2.05744 A38 2.06174 -0.00088 0.00083 -0.00372 -0.00256 2.05917 A39 2.16800 -0.00080 -0.00169 -0.00025 -0.00199 2.16601 A40 2.09587 -0.00045 -0.00008 -0.00379 -0.00387 2.09200 A41 2.12180 -0.00058 -0.00042 -0.00284 -0.00326 2.11854 A42 2.06541 0.00103 0.00051 0.00660 0.00710 2.07251 A43 2.16507 -0.00118 -0.00075 -0.00281 -0.00349 2.16158 A44 2.03957 0.00056 0.00085 -0.00002 0.00080 2.04037 A45 2.07844 0.00061 -0.00008 0.00278 0.00266 2.08110 A46 1.92304 0.00215 0.00396 0.00211 0.00658 1.92962 A47 1.91593 -0.00025 -0.00387 0.00227 -0.00141 1.91452 A48 1.92816 -0.00102 0.00150 -0.00086 0.00020 1.92836 A49 1.93553 -0.00122 -0.00325 -0.00119 -0.00459 1.93094 A50 1.89428 0.00003 0.00268 -0.00140 0.00118 1.89546 A51 1.86611 0.00022 -0.00119 -0.00110 -0.00225 1.86386 A52 1.88718 0.00229 -0.00012 0.01158 0.01140 1.89858 A53 1.98876 -0.00038 -0.00331 -0.00559 -0.00852 1.98025 A54 1.93973 -0.00034 0.00316 0.00217 0.00493 1.94466 A55 1.88433 -0.00195 -0.00234 -0.00980 -0.01245 1.87189 A56 1.84239 0.00003 0.00274 0.00315 0.00618 1.84857 A57 1.91455 0.00035 0.00009 -0.00099 -0.00089 1.91367 A58 1.96954 -0.00020 -0.00418 0.00891 0.00383 1.97337 A59 1.91202 0.00137 0.00243 -0.00003 0.00294 1.91496 A60 1.91946 -0.00076 -0.00065 -0.00047 -0.00120 1.91826 A61 1.93095 -0.00108 -0.00309 -0.00836 -0.01086 1.92009 A62 1.88255 0.00114 0.00546 0.00414 0.00957 1.89212 A63 1.84501 -0.00051 0.00034 -0.00504 -0.00480 1.84022 A64 2.10014 -0.00044 -0.00806 0.00977 0.00632 2.10646 A65 2.16553 0.00285 -0.00843 0.00687 0.00674 2.17227 A66 2.01600 -0.00238 -0.01654 -0.00464 -0.01269 2.00331 D1 -3.13597 0.00010 -0.00153 0.00425 0.00272 -3.13325 D2 1.06026 0.00021 -0.00139 0.00466 0.00327 1.06353 D3 -1.05364 -0.00014 -0.00147 0.00141 -0.00005 -1.05368 D4 2.22904 0.00191 -0.00104 -0.04375 -0.04482 2.18422 D5 -0.03280 -0.00172 -0.00114 -0.05879 -0.05995 -0.09275 D6 -2.12384 -0.00428 -0.00664 -0.06246 -0.06904 -2.19288 D7 1.12174 -0.00343 -0.00648 0.00625 -0.00017 1.12157 D8 -2.98555 0.00195 -0.00138 0.02757 0.02621 -2.95934 D9 -0.74105 0.00158 -0.00246 0.02190 0.01936 -0.72169 D10 1.58793 0.00487 0.00609 0.03961 0.04563 1.63356 D11 -2.76499 -0.00145 0.00024 0.02414 0.02443 -2.74056 D12 -0.46687 -0.00085 -0.00285 0.02358 0.02075 -0.44612 D13 -0.50325 -0.00037 -0.04956 -0.12339 -0.17307 -0.67632 D14 -2.40527 -0.00073 -0.05524 -0.12600 -0.18135 -2.58661 D15 1.44257 -0.00188 -0.04255 -0.11741 -0.15974 1.28283 D16 0.99057 -0.00028 0.00152 -0.02988 -0.02836 0.96220 D17 3.07711 -0.00041 0.00128 -0.03072 -0.02944 3.04767 D18 -1.12398 -0.00042 0.00119 -0.03072 -0.02953 -1.15350 D19 0.69877 -0.00167 0.01589 0.11466 0.13049 0.82926 D20 -2.51644 -0.00132 0.01224 0.11313 0.12529 -2.39115 D21 2.76233 -0.00050 0.01417 0.11588 0.12954 2.89187 D22 -0.45288 -0.00015 0.01051 0.11435 0.12434 -0.32854 D23 -1.44158 0.00179 0.01281 0.12613 0.13954 -1.30204 D24 1.62640 0.00214 0.00916 0.12460 0.13433 1.76073 D25 3.09218 0.00054 0.00184 -0.00059 0.00123 3.09342 D26 -0.02557 -0.00049 -0.00538 -0.00577 -0.01100 -0.03657 D27 0.02530 -0.00006 0.00538 0.00039 0.00573 0.03103 D28 -3.09245 -0.00109 -0.00183 -0.00480 -0.00650 -3.09895 D29 -3.10468 0.00048 0.00249 0.00827 0.01077 -3.09390 D30 0.05337 0.00040 0.00062 0.01198 0.01271 0.06608 D31 -0.02944 0.00030 -0.00079 0.00515 0.00426 -0.02519 D32 3.12861 0.00021 -0.00266 0.00886 0.00619 3.13479 D33 0.01293 -0.00060 -0.00967 -0.01166 -0.02108 -0.00815 D34 -3.11979 -0.00050 -0.01377 0.00317 -0.01033 -3.13012 D35 3.13139 0.00038 -0.00267 -0.00667 -0.00921 3.12217 D36 -0.00134 0.00048 -0.00677 0.00815 0.00154 0.00020 D37 -0.04974 0.00080 0.00881 0.01717 0.02587 -0.02387 D38 3.14123 0.00021 0.00638 0.00521 0.01113 -3.13082 D39 3.08257 0.00072 0.01310 0.00168 0.01471 3.09728 D40 -0.00964 0.00014 0.01067 -0.01027 -0.00002 -0.00967 D41 3.14026 -0.00038 -0.03769 0.05016 0.01259 -3.13034 D42 0.06056 -0.00104 0.09214 -0.19423 -0.10362 -0.04306 D43 0.00775 -0.00030 -0.04188 0.06530 0.02345 0.03120 D44 -3.07195 -0.00096 0.08795 -0.17909 -0.09276 3.11848 D45 0.04669 -0.00061 -0.00436 -0.01215 -0.01638 0.03031 D46 -3.11117 -0.00064 -0.00395 -0.01443 -0.01840 -3.12958 D47 3.13562 0.00002 -0.00171 0.00051 -0.00067 3.13496 D48 -0.02224 -0.00001 -0.00129 -0.00177 -0.00269 -0.02493 D49 -0.49866 0.00070 0.01537 -0.02191 -0.00651 -0.50517 D50 1.63783 0.00042 0.01131 -0.02049 -0.00887 1.62896 D51 -2.59163 -0.00007 0.00839 -0.02097 -0.01237 -2.60399 D52 2.69585 -0.00000 0.01270 -0.03486 -0.02245 2.67340 D53 -1.45084 -0.00028 0.00864 -0.03344 -0.02481 -1.47565 D54 0.60289 -0.00077 0.00572 -0.03393 -0.02831 0.57458 D55 -0.00848 -0.00002 0.00033 0.00094 0.00132 -0.00716 D56 3.11631 0.00007 0.00224 -0.00287 -0.00067 3.11564 D57 -3.13432 0.00002 -0.00006 0.00323 0.00339 -3.13093 D58 -0.00953 0.00011 0.00185 -0.00059 0.00139 -0.00813 D59 0.96685 0.00103 -0.01016 0.00767 -0.00172 0.96513 D60 3.06183 -0.00008 -0.01524 -0.00015 -0.01492 3.04692 D61 -1.04758 -0.00017 -0.01516 -0.00406 -0.01875 -1.06633 D62 -1.15805 0.00070 -0.00575 0.00416 -0.00131 -1.15935 D63 0.93693 -0.00040 -0.01084 -0.00366 -0.01450 0.92243 D64 3.11071 -0.00049 -0.01075 -0.00757 -0.01834 3.09237 D65 3.08019 0.00112 -0.00403 0.00702 0.00334 3.08353 D66 -1.10801 0.00001 -0.00911 -0.00080 -0.00986 -1.11787 D67 1.06576 -0.00008 -0.00903 -0.00471 -0.01369 1.05207 D68 -0.99702 0.00025 -0.01894 0.04672 0.02849 -0.96854 D69 3.12649 0.00078 -0.01380 0.05127 0.03768 -3.11902 D70 1.10582 0.00104 -0.01524 0.05764 0.04247 1.14829 D71 3.12683 0.00051 -0.01347 0.05246 0.03956 -3.11679 D72 0.96716 0.00103 -0.00833 0.05700 0.04875 1.01591 D73 -1.05351 0.00130 -0.00977 0.06337 0.05354 -0.99997 D74 1.08021 0.00102 -0.01383 0.05671 0.04346 1.12367 D75 -1.07947 0.00155 -0.00869 0.06125 0.05264 -1.02682 D76 -3.10013 0.00181 -0.01013 0.06762 0.05743 -3.04270 D77 0.51303 -0.00062 0.04472 -0.08403 -0.03902 0.47400 D78 -2.68537 0.00016 -0.07215 0.14058 0.06710 -2.61827 D79 2.66222 0.00021 0.04265 -0.08388 -0.04057 2.62165 D80 -0.53618 0.00099 -0.07422 0.14074 0.06556 -0.47062 D81 -1.61080 -0.00033 0.04448 -0.09200 -0.04672 -1.65752 D82 1.47399 0.00046 -0.07240 0.13261 0.05940 1.53339 Item Value Threshold Converged? Maximum Force 0.038577 0.000450 NO RMS Force 0.004627 0.000300 NO Maximum Displacement 0.623794 0.001800 NO RMS Displacement 0.152752 0.001200 NO Predicted change in Energy=-7.007827D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.388127 0.096116 0.217550 2 1 0 1.132058 0.717965 1.064410 3 1 0 0.996287 -0.899562 0.358953 4 1 0 0.970470 0.515739 -0.683766 5 8 0 2.806771 0.079526 0.151484 6 15 0 3.543488 -0.756980 -1.019463 7 7 0 4.496641 0.280058 -1.746009 8 8 0 2.606814 -1.503379 -1.806113 9 8 0 4.516687 -1.684306 -0.142497 10 6 0 4.093915 -2.982543 0.239885 11 1 0 3.810077 -3.552488 -0.629272 12 1 0 4.935844 -3.447234 0.731147 13 1 0 3.255640 -2.925536 0.923954 14 16 0 5.695824 1.180155 -1.606387 15 6 0 5.617376 1.940359 0.062929 16 8 0 5.613302 2.354572 -2.422401 17 8 0 6.969474 0.529532 -1.554726 18 6 0 5.383070 1.269229 1.208649 19 6 0 5.402004 1.966493 2.487111 20 6 0 5.686962 3.407619 2.542364 21 6 0 5.951426 4.036138 1.394770 22 6 0 5.913881 3.310535 0.157848 23 1 0 5.189196 0.212010 1.206455 24 1 0 6.177978 5.086030 1.371218 25 1 0 6.105136 3.832590 -0.764062 26 6 0 5.707222 4.074157 3.896565 27 6 0 4.776360 3.354336 4.860128 28 7 0 5.166490 1.888409 4.913243 29 6 0 5.175991 1.247996 3.593446 30 1 0 6.723898 4.087395 4.283493 31 1 0 5.390073 5.105421 3.815814 32 1 0 4.824169 3.734933 5.868646 33 1 0 4.541676 1.391043 5.535117 34 1 0 4.944415 0.200194 3.600245 35 1 0 3.754276 3.376369 4.511790 36 1 0 6.089986 1.791108 5.323480 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081407 0.000000 3 H 1.079309 1.769887 0.000000 4 H 1.078374 1.767237 1.758126 0.000000 5 O 1.420278 2.011393 2.068698 2.063958 0.000000 6 P 2.627461 3.511835 2.899758 2.890143 1.616667 7 N 3.681339 4.405750 4.251452 3.690228 2.548794 8 O 2.852857 3.917803 2.765123 2.830922 2.525422 9 O 3.617655 4.322412 3.641497 4.208185 2.474135 10 C 4.098771 4.811050 3.734741 4.779855 3.322774 11 H 4.460410 5.317623 3.991493 4.961532 3.848081 12 H 5.040377 5.650552 4.706301 5.781982 4.160168 13 H 3.621739 4.219530 3.086822 4.432735 3.135059 14 S 4.801890 5.307988 5.502131 4.860211 3.556420 15 C 4.616458 4.755553 5.432058 4.917401 3.371949 16 O 5.470107 5.909135 6.296201 5.287726 4.435914 17 O 5.871988 6.400844 6.432997 6.061915 4.521256 18 C 4.279959 4.289033 4.966841 4.860044 3.028252 19 C 4.975985 4.670689 5.670421 5.638940 3.968757 20 C 5.903457 5.492334 6.732127 6.404388 5.008793 21 C 6.142746 5.860522 7.070181 6.443869 5.204747 22 C 5.551442 5.514445 6.476735 5.740776 4.482587 23 H 3.929312 4.091031 4.419767 4.632800 2.608921 24 H 7.012337 6.680975 7.981349 7.226940 6.157749 25 H 6.097129 6.146195 7.053707 6.113326 5.079658 26 C 6.929253 6.341707 7.710091 7.488564 6.196396 27 C 6.606789 5.885479 7.255700 7.299123 6.064239 28 N 6.287916 5.697377 6.775319 7.128627 5.613795 29 C 5.203020 4.798994 5.704724 6.042942 4.338851 30 H 7.805937 7.279026 8.548525 8.398352 6.962787 31 H 7.352294 6.704527 8.204576 7.800275 6.735012 32 H 7.548660 6.768638 8.154014 8.255199 7.079395 33 H 6.316505 5.662663 6.679022 7.224554 5.806331 34 H 4.909241 4.607886 5.225242 5.851885 4.059315 35 H 5.899087 5.082083 6.567811 6.551838 5.547901 36 H 7.144998 6.623621 7.604736 7.995187 6.360704 6 7 8 9 10 6 P 0.000000 7 N 1.584871 0.000000 8 O 1.432930 2.599173 0.000000 9 O 1.605029 2.535818 2.539285 0.000000 10 C 2.615732 3.840641 2.930103 1.417876 0.000000 11 H 2.835168 4.050540 2.651725 2.055809 1.077420 12 H 3.498678 4.496877 3.954825 2.011681 1.079870 13 H 2.926151 4.352541 3.145913 2.065965 1.083469 14 S 2.954577 1.505892 4.096734 3.426145 4.827307 15 C 3.570466 2.699056 4.941268 3.793667 5.156279 16 O 3.991757 2.451132 4.929763 4.765822 6.154762 17 O 3.698514 2.492736 4.819619 3.593276 4.880998 18 C 3.529032 3.239478 4.948105 3.361485 4.547306 19 C 4.813258 4.645756 6.187477 4.585516 5.590535 20 C 5.884299 5.439545 7.246686 5.874157 6.976631 21 C 5.882234 5.107743 7.219303 6.094682 7.351598 22 C 4.852783 3.849290 6.161785 5.195266 6.551476 23 H 2.932918 3.033365 4.322826 2.422386 3.512701 24 H 6.840809 5.970040 8.140575 7.133629 8.409822 25 H 5.262265 4.021438 6.465036 5.774570 7.176278 26 C 7.224193 6.906471 8.558152 7.133813 8.109938 27 C 7.279594 7.291809 8.528956 7.105041 7.872002 28 N 6.695463 6.883395 7.950215 6.224713 6.834974 29 C 5.288092 5.468839 6.582246 4.794825 5.505881 30 H 7.855210 7.470702 9.235282 7.600901 8.558715 31 H 7.820328 7.417292 9.112016 7.907681 8.937699 32 H 8.322468 8.368178 9.552931 8.099169 8.794357 33 H 6.969426 7.365535 8.124963 6.457065 6.882458 34 H 4.921430 5.365567 6.131496 4.212174 4.705867 35 H 6.908239 7.021274 8.065017 6.917665 7.668135 36 H 7.294541 7.402681 8.591695 6.665634 7.253619 11 12 13 14 15 11 H 0.000000 12 H 1.768945 0.000000 13 H 1.764364 1.769867 0.000000 14 S 5.187360 5.239691 5.404981 0.000000 15 C 5.823816 5.471486 5.476869 1.835942 0.000000 16 O 6.431196 6.638129 6.681033 1.432461 2.519614 17 O 5.244153 5.017523 5.645699 1.431140 2.536811 18 C 5.394554 4.761622 4.712013 2.833757 1.348328 19 C 6.534924 5.710443 5.566174 4.178683 2.433871 20 C 7.875599 7.129775 6.974197 4.708908 2.881890 21 C 8.140600 7.581073 7.480230 4.150773 2.505530 22 C 7.221262 6.852202 6.822151 2.774634 1.405100 23 H 4.409456 3.698672 3.696301 3.017625 2.116171 24 H 9.177849 8.646918 8.539631 4.935025 3.452701 25 H 7.734652 7.523213 7.526041 2.812910 2.121877 26 C 9.069072 8.196720 7.990142 6.217545 4.388386 27 C 8.875327 7.958347 7.565901 6.883916 5.071465 28 N 7.884332 6.783231 6.537572 6.579316 4.871503 29 C 6.537714 5.504145 5.313408 5.226193 3.624739 30 H 9.539047 8.519797 8.514488 6.648283 4.862850 31 H 9.859744 9.103263 8.798575 6.700856 4.914614 32 H 9.816202 8.831189 8.442281 7.947502 6.128297 33 H 7.935579 6.829526 6.445895 7.237238 5.603902 34 H 5.766988 4.640639 4.447997 5.351071 3.999207 35 H 8.628017 7.889926 7.268783 6.784177 5.032457 36 H 8.317888 7.061289 7.045288 6.967904 5.283846 16 17 18 19 20 16 O 0.000000 17 O 2.433687 0.000000 18 C 3.796775 3.271096 0.000000 19 C 4.929357 4.567085 1.456366 0.000000 20 C 5.075748 5.168594 2.538475 1.470067 0.000000 21 C 4.184828 4.693851 2.830805 2.403852 1.334896 22 C 2.768013 3.432370 2.356453 2.737505 2.397256 23 H 4.235450 3.300656 1.074851 2.182563 3.499191 24 H 4.708638 5.472594 3.902086 3.402773 2.104695 25 H 2.275198 3.504629 3.314180 3.814032 3.359751 26 C 6.549437 6.623762 3.898408 2.553814 1.509485 27 C 7.398326 7.344360 4.248420 2.819352 2.490796 28 N 7.364008 6.850688 3.762221 2.438787 2.863557 29 C 6.132386 5.498768 2.393865 1.338393 2.455572 30 H 7.014636 6.841308 4.381158 3.077761 2.137490 31 H 6.821461 7.230212 4.638289 3.408586 2.142977 32 H 8.442131 8.365607 5.301664 3.859540 3.451912 33 H 8.086956 7.543360 4.409207 3.218951 3.786137 34 H 6.431253 5.548248 2.656122 2.137351 3.458043 35 H 7.251416 7.432670 4.243082 2.966830 2.759509 36 H 7.780963 7.048035 4.207603 2.923879 3.241935 21 22 23 24 25 21 C 0.000000 22 C 1.434534 0.000000 23 H 3.903897 3.350463 0.000000 24 H 1.074315 2.166656 4.976034 0.000000 25 H 2.173848 1.076587 4.222616 2.477063 0.000000 26 C 2.513972 3.821496 4.735106 2.760955 4.683817 27 C 3.722142 4.838111 4.836732 4.139540 5.798784 28 N 4.196250 5.019444 4.068305 4.877892 6.073936 29 C 3.634447 4.074540 2.602146 4.546732 5.150856 30 H 2.990662 4.275581 5.180934 3.126763 5.091720 31 H 2.705538 4.108127 5.549286 2.568505 4.806941 32 H 4.623526 5.829305 5.854934 4.887240 6.755977 33 H 5.111399 5.872173 4.532848 5.802454 6.934351 34 H 4.537913 4.739640 2.406301 5.510139 5.795581 35 H 3.870216 4.860559 4.795560 4.319775 5.793902 36 H 4.527043 5.387340 4.500541 5.146321 6.420752 26 27 28 29 30 26 C 0.000000 27 C 1.520888 0.000000 28 N 2.470530 1.517882 0.000000 29 C 2.891587 2.490152 1.466998 0.000000 30 H 1.087896 2.159348 2.767244 3.306715 0.000000 31 H 1.081947 2.129210 3.406392 3.869755 1.741893 32 H 2.187226 1.079003 2.107043 3.388978 2.499181 33 H 3.352977 2.089308 1.012173 2.047658 3.687678 34 H 3.959454 3.400612 2.150198 1.073109 4.329401 35 H 2.163194 1.080038 2.090345 2.719301 3.062079 36 H 2.719358 2.093798 1.015187 2.030610 2.599298 31 32 33 34 35 31 H 0.000000 32 H 2.532312 0.000000 33 H 4.179999 2.384296 0.000000 34 H 4.930145 4.201724 2.307390 0.000000 35 H 2.479886 1.764737 2.368274 3.512184 0.000000 36 H 3.707776 2.382846 1.613104 2.610149 2.937250 36 36 H 0.000000 Stoichiometry C11H16N2O5PS(1+) Framework group C1[X(C11H16N2O5PS)] Deg. of freedom 102 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 1.655886 -2.118810 -2.231342 2 1 0 0.701702 -2.447284 -2.620030 3 1 0 2.255245 -2.972623 -1.954429 4 1 0 2.179294 -1.547765 -2.981570 5 8 0 1.366929 -1.311733 -1.098945 6 15 0 2.577925 -0.635691 -0.268243 7 7 0 2.255111 0.915599 -0.234958 8 8 0 3.856301 -1.065337 -0.752438 9 8 0 2.246937 -1.168948 1.208985 10 6 0 2.857911 -2.358634 1.679866 11 1 0 3.929826 -2.282250 1.602422 12 1 0 2.566015 -2.464992 2.714083 13 1 0 2.514896 -3.215159 1.111877 14 16 0 1.304513 1.980634 0.244390 15 6 0 -0.396250 1.308357 0.082736 16 8 0 1.219500 3.098645 -0.647107 17 8 0 1.350712 2.283680 1.642314 18 6 0 -0.789181 0.088396 0.501411 19 6 0 -2.181561 -0.319668 0.375864 20 6 0 -3.175068 0.598534 -0.199415 21 6 0 -2.762067 1.812567 -0.570228 22 6 0 -1.378994 2.168658 -0.435339 23 1 0 -0.092888 -0.601034 0.943188 24 1 0 -3.442557 2.531982 -0.986796 25 1 0 -1.052490 3.141848 -0.759892 26 6 0 -4.605905 0.126552 -0.291527 27 6 0 -4.660864 -1.386146 -0.439264 28 7 0 -3.899609 -2.017581 0.712146 29 6 0 -2.517938 -1.536534 0.820144 30 1 0 -5.154809 0.445678 0.591865 31 1 0 -5.098330 0.574734 -1.144322 32 1 0 -5.663636 -1.783845 -0.416219 33 1 0 -3.909094 -3.025140 0.616078 34 1 0 -1.824899 -2.246999 1.228189 35 1 0 -4.161222 -1.712984 -1.339273 36 1 0 -4.375480 -1.825160 1.588003 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4371162 0.2077421 0.1659202 Standard basis: 6-31G(d) (6D, 7F) There are 340 symmetry adapted cartesian basis functions of A symmetry. There are 340 symmetry adapted basis functions of A symmetry. 340 basis functions, 672 primitive gaussians, 340 cartesian basis functions 83 alpha electrons 83 beta electrons nuclear repulsion energy 2051.5457994988 Hartrees. NAtoms= 36 NActive= 36 NUniq= 36 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= 340 RedAO= T EigKep= 3.88D-04 NBF= 340 NBsUse= 340 1.00D-06 EigRej= -1.00D+00 NBFU= 340 Initial guess from the checkpoint file: "gau.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999857 0.004881 -0.013882 0.008351 Ang= 1.94 deg. ExpMin= 9.98D-02 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 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) = -1646.90676455 A.U. after 15 cycles NFock= 15 Conv=0.35D-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 0.001472418 0.001195768 -0.000513268 2 1 -0.001240417 0.000187189 0.000234934 3 1 -0.000260034 -0.000332363 0.000128945 4 1 -0.000861507 0.000433518 -0.000589540 5 8 -0.000758678 0.000553521 0.004522738 6 15 0.021693035 0.008963078 0.007293884 7 7 -0.004067414 0.007092407 0.002283176 8 8 -0.018407810 -0.013328962 -0.013362728 9 8 0.000582874 0.002152086 0.004078483 10 6 0.001552768 0.000343851 -0.000708576 11 1 -0.000397179 -0.000870535 -0.000259680 12 1 -0.000201111 -0.000737728 0.000158526 13 1 -0.000361793 -0.000414896 0.000596329 14 16 0.000866487 -0.008296098 -0.001815030 15 6 0.002000622 0.007339239 -0.006136242 16 8 -0.001075721 0.006039617 -0.002416170 17 8 0.002666635 -0.002862161 0.003163427 18 6 0.000311610 -0.005588865 0.001859844 19 6 -0.000269430 -0.004650893 0.011799391 20 6 0.000178879 -0.004849940 0.007026640 21 6 0.000403108 0.003899994 -0.006200607 22 6 -0.002156329 -0.001183601 -0.000128420 23 1 -0.000591118 -0.000519871 -0.001049746 24 1 -0.000079940 -0.000102547 -0.000462727 25 1 0.000057941 -0.000528398 -0.000139418 26 6 -0.000307451 -0.001656284 -0.000305065 27 6 -0.000360032 0.001631828 -0.000364735 28 7 0.001973818 -0.000300237 -0.003576638 29 6 -0.004441256 0.008008435 -0.008436123 30 1 -0.000160064 -0.000413425 0.000296436 31 1 -0.000172396 0.000286379 0.000098715 32 1 0.001369831 0.000218806 0.000301897 33 1 -0.000767147 -0.000992612 -0.000592961 34 1 0.002588075 -0.000684577 0.000129424 35 1 -0.000689900 -0.000572938 0.001136781 36 1 -0.000091374 0.000541215 0.001948105 ------------------------------------------------------------------- Cartesian Forces: Max 0.021693035 RMS 0.004502872 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.026311568 RMS 0.002903550 Search for a local minimum. Step number 11 out of a maximum of 195 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 10 11 DE= -4.74D-03 DEPred=-7.01D-03 R= 6.76D-01 TightC=F SS= 1.41D+00 RLast= 5.44D-01 DXNew= 2.4000D+00 1.6326D+00 Trust test= 6.76D-01 RLast= 5.44D-01 DXMaxT set to 1.63D+00 ITU= 1 0 0 0 0 0 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00230 0.00294 0.00300 0.00573 Eigenvalues --- 0.00765 0.00877 0.01128 0.01237 0.01274 Eigenvalues --- 0.01376 0.01553 0.01728 0.01805 0.01902 Eigenvalues --- 0.02135 0.02387 0.02534 0.03383 0.03443 Eigenvalues --- 0.03665 0.04608 0.05237 0.05787 0.06229 Eigenvalues --- 0.07636 0.07952 0.09059 0.09603 0.09746 Eigenvalues --- 0.09786 0.09834 0.10206 0.10228 0.10508 Eigenvalues --- 0.11339 0.12074 0.12158 0.12780 0.14901 Eigenvalues --- 0.15203 0.15568 0.15941 0.15993 0.15998 Eigenvalues --- 0.16000 0.16000 0.16001 0.16006 0.16056 Eigenvalues --- 0.16142 0.16887 0.18934 0.19108 0.19870 Eigenvalues --- 0.20874 0.21090 0.21498 0.22479 0.23297 Eigenvalues --- 0.23817 0.23997 0.24686 0.24806 0.24999 Eigenvalues --- 0.26272 0.27174 0.30425 0.30805 0.31820 Eigenvalues --- 0.33245 0.33395 0.33536 0.33578 0.33678 Eigenvalues --- 0.33718 0.33920 0.34017 0.34077 0.34324 Eigenvalues --- 0.34725 0.34826 0.34858 0.35094 0.35513 Eigenvalues --- 0.37251 0.37510 0.37711 0.37979 0.40243 Eigenvalues --- 0.41853 0.42676 0.42991 0.48965 0.50441 Eigenvalues --- 0.51643 0.54308 0.56885 0.58457 0.59371 Eigenvalues --- 0.70810 1.15595 RFO step: Lambda=-4.04578782D-03 EMin= 2.29508439D-03 Quartic linear search produced a step of -0.15951. Iteration 1 RMS(Cart)= 0.14756961 RMS(Int)= 0.00363223 Iteration 2 RMS(Cart)= 0.00715314 RMS(Int)= 0.00020247 Iteration 3 RMS(Cart)= 0.00002085 RMS(Int)= 0.00020235 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00020235 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04356 0.00059 0.00037 0.00028 0.00065 2.04422 R2 2.03960 0.00042 0.00033 0.00028 0.00061 2.04021 R3 2.03783 0.00100 0.00052 0.00120 0.00171 2.03955 R4 2.68394 0.00087 0.00236 -0.00408 -0.00172 2.68222 R5 3.05506 0.00455 0.00389 -0.00013 0.00377 3.05882 R6 2.99497 0.00025 0.00291 -0.01239 -0.00949 2.98549 R7 2.70784 0.02631 0.01379 0.01620 0.02999 2.73783 R8 3.03307 0.00255 0.00166 0.00129 0.00295 3.03602 R9 2.84572 -0.00249 -0.00442 0.00812 0.00369 2.84942 R10 2.67940 0.00130 0.00195 -0.00121 0.00074 2.68014 R11 2.03603 0.00077 0.00065 0.00012 0.00077 2.03680 R12 2.04066 0.00023 0.00027 -0.00012 0.00015 2.04081 R13 2.04746 0.00063 0.00053 0.00008 0.00062 2.04808 R14 3.46943 -0.00254 0.00223 -0.01670 -0.01447 3.45496 R15 2.70696 0.00639 0.00364 -0.00244 0.00119 2.70815 R16 2.70446 0.00379 0.00269 -0.00205 0.00064 2.70511 R17 2.54797 0.00471 0.00212 0.00361 0.00576 2.55373 R18 2.65525 -0.00251 -0.00030 -0.00737 -0.00766 2.64760 R19 2.75213 0.00164 0.00380 -0.00462 -0.00079 2.75134 R20 2.03117 0.00062 -0.00115 0.00365 0.00251 2.03368 R21 2.77802 -0.00070 -0.00059 -0.00248 -0.00311 2.77491 R22 2.52920 -0.01079 -0.00800 -0.00529 -0.01316 2.51604 R23 2.52259 0.00900 0.00575 0.00363 0.00936 2.53194 R24 2.85251 -0.00024 -0.00025 0.00078 0.00036 2.85287 R25 2.71088 0.00095 -0.00001 0.00076 0.00072 2.71160 R26 2.03016 -0.00011 -0.00009 -0.00008 -0.00017 2.02999 R27 2.03445 -0.00013 -0.00017 0.00042 0.00025 2.03470 R28 2.87406 -0.00107 -0.00114 0.00356 0.00228 2.87634 R29 2.05583 -0.00005 0.00018 -0.00061 -0.00043 2.05540 R30 2.04458 0.00032 0.00035 0.00000 0.00035 2.04493 R31 2.86838 -0.00049 -0.00075 0.00164 0.00094 2.86932 R32 2.03902 0.00042 0.00033 0.00026 0.00059 2.03961 R33 2.04098 0.00027 0.00028 0.00003 0.00031 2.04129 R34 2.77223 -0.00128 0.00131 -0.00695 -0.00546 2.76676 R35 1.91273 0.00060 0.00048 -0.00004 0.00044 1.91317 R36 1.91843 0.00065 0.00018 0.00078 0.00095 1.91938 R37 2.02788 0.00011 0.00054 -0.00126 -0.00072 2.02716 A1 1.91975 -0.00065 -0.00091 0.00016 -0.00075 1.91900 A2 1.91671 -0.00082 -0.00073 -0.00140 -0.00213 1.91458 A3 1.85424 0.00158 0.00182 0.00253 0.00435 1.85859 A4 1.90484 -0.00036 -0.00072 0.00031 -0.00041 1.90444 A5 1.93687 -0.00024 0.00014 -0.00235 -0.00221 1.93466 A6 1.93106 0.00050 0.00042 0.00077 0.00119 1.93225 A7 2.08853 -0.00091 -0.00055 -0.00425 -0.00479 2.08374 A8 1.84162 -0.00092 0.00198 -0.01286 -0.01092 1.83071 A9 1.94901 -0.00091 -0.00386 0.00378 -0.00003 1.94898 A10 1.75129 -0.00195 0.00126 -0.01394 -0.01271 1.73858 A11 2.07407 0.00110 -0.00094 0.01417 0.01320 2.08727 A12 1.83783 0.00002 0.00259 -0.00682 -0.00433 1.83350 A13 1.97725 0.00204 -0.00039 0.00959 0.00916 1.98641 A14 2.54547 -0.00968 0.00006 0.01336 0.01342 2.55890 A15 2.08929 0.00144 0.00064 0.00046 0.00110 2.09039 A16 1.92341 0.00068 0.00073 0.00072 0.00145 1.92486 A17 1.85900 0.00085 0.00139 -0.00022 0.00117 1.86016 A18 1.93135 0.00034 0.00066 -0.00069 -0.00003 1.93132 A19 1.92277 -0.00065 -0.00088 -0.00022 -0.00110 1.92167 A20 1.91064 -0.00052 -0.00088 0.00032 -0.00056 1.91007 A21 1.91626 -0.00068 -0.00099 0.00008 -0.00090 1.91535 A22 1.87315 -0.01237 0.00799 -0.06115 -0.05335 1.81981 A23 1.97290 0.00307 -0.00052 0.00991 0.00923 1.98213 A24 2.02674 0.00245 0.00125 -0.00112 -0.00029 2.02645 A25 1.74774 0.00217 -0.00466 0.01615 0.01148 1.75922 A26 1.76547 0.00020 -0.00654 0.01440 0.00761 1.77309 A27 2.03148 0.00173 0.00157 0.01391 0.01540 2.04688 A28 2.18210 -0.00860 0.00497 -0.04018 -0.03534 2.14676 A29 2.04450 0.00689 -0.00407 0.03516 0.03101 2.07550 A30 2.05403 0.00174 -0.00085 0.00659 0.00571 2.05974 A31 2.10060 0.00038 0.00132 -0.00269 -0.00138 2.09923 A32 2.11670 -0.00121 -0.00057 -0.00257 -0.00323 2.11347 A33 2.06582 0.00083 -0.00078 0.00549 0.00463 2.07045 A34 2.10001 -0.00109 -0.00094 -0.00081 -0.00188 2.09813 A35 2.05604 -0.00031 -0.00016 0.00001 -0.00029 2.05575 A36 2.12696 0.00140 0.00112 0.00097 0.00231 2.12927 A37 2.05744 -0.00004 -0.00082 0.00238 0.00152 2.05896 A38 2.05917 -0.00093 0.00041 -0.00236 -0.00205 2.05712 A39 2.16601 0.00097 0.00032 0.00057 0.00092 2.16693 A40 2.09200 0.00017 0.00062 -0.00036 0.00020 2.09220 A41 2.11854 0.00038 0.00052 -0.00021 0.00034 2.11888 A42 2.07251 -0.00054 -0.00113 0.00054 -0.00056 2.07195 A43 2.16158 -0.00116 0.00056 -0.00439 -0.00385 2.15773 A44 2.04037 0.00006 -0.00013 -0.00097 -0.00109 2.03928 A45 2.08110 0.00110 -0.00042 0.00536 0.00495 2.08604 A46 1.92962 -0.00019 -0.00105 0.01351 0.01228 1.94190 A47 1.91452 -0.00018 0.00022 -0.00561 -0.00531 1.90921 A48 1.92836 0.00055 -0.00003 0.00263 0.00263 1.93098 A49 1.93094 0.00008 0.00073 -0.01030 -0.00954 1.92140 A50 1.89546 -0.00038 -0.00019 0.00003 -0.00013 1.89534 A51 1.86386 0.00014 0.00036 -0.00078 -0.00046 1.86340 A52 1.89858 -0.00168 -0.00182 0.00015 -0.00175 1.89684 A53 1.98025 0.00021 0.00136 -0.00978 -0.00849 1.97175 A54 1.94466 0.00096 -0.00079 0.01452 0.01380 1.95846 A55 1.87189 0.00084 0.00199 -0.00883 -0.00687 1.86501 A56 1.84857 -0.00018 -0.00099 0.00145 0.00045 1.84902 A57 1.91367 -0.00019 0.00014 0.00229 0.00244 1.91611 A58 1.97337 0.00025 -0.00061 0.00551 0.00518 1.97855 A59 1.91496 0.00033 -0.00047 0.00554 0.00497 1.91993 A60 1.91826 -0.00067 0.00019 -0.00781 -0.00772 1.91054 A61 1.92009 -0.00060 0.00173 -0.01375 -0.01212 1.90796 A62 1.89212 0.00075 -0.00153 0.01508 0.01352 1.90563 A63 1.84022 -0.00009 0.00077 -0.00532 -0.00448 1.83573 A64 2.10646 0.00096 -0.00101 0.00574 0.00386 2.11032 A65 2.17227 -0.00053 -0.00107 0.00392 0.00129 2.17355 A66 2.00331 -0.00036 0.00202 -0.00574 -0.00525 1.99806 D1 -3.13325 -0.00008 -0.00043 0.00093 0.00049 -3.13276 D2 1.06353 -0.00012 -0.00052 0.00050 -0.00002 1.06352 D3 -1.05368 0.00016 0.00001 0.00117 0.00118 -1.05251 D4 2.18422 -0.00075 0.00715 -0.06328 -0.05618 2.12804 D5 -0.09275 -0.00083 0.00956 -0.07440 -0.06483 -0.15758 D6 -2.19288 -0.00169 0.01101 -0.07934 -0.06828 -2.26116 D7 1.12157 0.00111 0.00003 0.03150 0.03156 1.15313 D8 -2.95934 -0.00013 -0.00418 0.03585 0.03163 -2.92771 D9 -0.72169 0.00357 -0.00309 0.05396 0.05088 -0.67081 D10 1.63356 0.00071 -0.00728 0.04322 0.03590 1.66946 D11 -2.74056 -0.00096 -0.00390 0.02246 0.01857 -2.72199 D12 -0.44612 0.00203 -0.00331 0.04274 0.03946 -0.40666 D13 -0.67632 0.00160 0.02761 -0.06041 -0.03294 -0.70926 D14 -2.58661 0.00448 0.02893 -0.05005 -0.02105 -2.60767 D15 1.28283 -0.00497 0.02548 -0.08341 -0.05787 1.22496 D16 0.96220 -0.00025 0.00452 -0.04461 -0.04009 0.92212 D17 3.04767 -0.00015 0.00470 -0.04461 -0.03992 3.00775 D18 -1.15350 -0.00027 0.00471 -0.04503 -0.04032 -1.19383 D19 0.82926 -0.00058 -0.02082 0.13962 0.11894 0.94820 D20 -2.39115 0.00007 -0.01998 0.16435 0.14440 -2.24675 D21 2.89187 -0.00077 -0.02066 0.13526 0.11470 3.00656 D22 -0.32854 -0.00012 -0.01983 0.15999 0.14016 -0.18838 D23 -1.30204 0.00185 -0.02226 0.16001 0.13767 -1.16438 D24 1.76073 0.00250 -0.02143 0.18474 0.16313 1.92386 D25 3.09342 0.00087 -0.00020 0.02506 0.02442 3.11784 D26 -0.03657 0.00027 0.00175 0.00185 0.00329 -0.03328 D27 0.03103 0.00000 -0.00091 -0.00095 -0.00189 0.02915 D28 -3.09895 -0.00059 0.00104 -0.02416 -0.02302 -3.12197 D29 -3.09390 0.00013 -0.00172 -0.00795 -0.01017 -3.10407 D30 0.06608 -0.00007 -0.00203 -0.00831 -0.01079 0.05529 D31 -0.02519 0.00022 -0.00068 0.01260 0.01202 -0.01316 D32 3.13479 0.00002 -0.00099 0.01223 0.01141 -3.13698 D33 -0.00815 -0.00025 0.00336 -0.02125 -0.01799 -0.02613 D34 -3.13012 -0.00017 0.00165 -0.03118 -0.02959 3.12348 D35 3.12217 0.00031 0.00147 0.00124 0.00258 3.12475 D36 0.00020 0.00039 -0.00025 -0.00869 -0.00903 -0.00882 D37 -0.02387 0.00047 -0.00413 0.03284 0.02876 0.00489 D38 -3.13082 0.00029 -0.00178 0.01498 0.01326 -3.11756 D39 3.09728 0.00036 -0.00235 0.04317 0.04084 3.13812 D40 -0.00967 0.00019 0.00000 0.02530 0.02534 0.01567 D41 -3.13034 -0.00056 -0.00201 -0.02802 -0.03010 3.12275 D42 -0.04306 0.00128 0.01653 0.06421 0.08092 0.03786 D43 0.03120 -0.00045 -0.00374 -0.03809 -0.04188 -0.01068 D44 3.11848 0.00139 0.01480 0.05415 0.06915 -3.09556 D45 0.03031 -0.00026 0.00261 -0.02176 -0.01917 0.01114 D46 -3.12958 -0.00019 0.00294 -0.02323 -0.02038 3.13323 D47 3.13496 -0.00012 0.00011 -0.00276 -0.00267 3.13229 D48 -0.02493 -0.00004 0.00043 -0.00423 -0.00388 -0.02881 D49 -0.50517 -0.00040 0.00104 0.00486 0.00598 -0.49920 D50 1.62896 -0.00055 0.00141 -0.00291 -0.00150 1.62745 D51 -2.60399 -0.00016 0.00197 -0.00571 -0.00372 -2.60772 D52 2.67340 -0.00056 0.00358 -0.01425 -0.01058 2.66282 D53 -1.47565 -0.00071 0.00396 -0.02202 -0.01806 -1.49371 D54 0.57458 -0.00032 0.00452 -0.02481 -0.02027 0.55431 D55 -0.00716 -0.00004 -0.00021 -0.00046 -0.00078 -0.00794 D56 3.11564 0.00015 0.00011 -0.00015 -0.00021 3.11543 D57 -3.13093 -0.00012 -0.00054 0.00098 0.00039 -3.13054 D58 -0.00813 0.00007 -0.00022 0.00129 0.00096 -0.00718 D59 0.96513 -0.00073 0.00027 -0.02665 -0.02644 0.93869 D60 3.04692 -0.00070 0.00238 -0.04387 -0.04153 3.00538 D61 -1.06633 -0.00004 0.00299 -0.03684 -0.03391 -1.10024 D62 -1.15935 -0.00043 0.00021 -0.02174 -0.02151 -1.18086 D63 0.92243 -0.00040 0.00231 -0.03896 -0.03660 0.88583 D64 3.09237 0.00027 0.00292 -0.03193 -0.02898 3.06339 D65 3.08353 -0.00041 -0.00053 -0.01496 -0.01551 3.06802 D66 -1.11787 -0.00038 0.00157 -0.03218 -0.03060 -1.14847 D67 1.05207 0.00028 0.00218 -0.02514 -0.02298 1.02909 D68 -0.96854 0.00014 -0.00454 0.01890 0.01430 -0.95424 D69 -3.11902 0.00049 -0.00601 0.02871 0.02266 -3.09636 D70 1.14829 0.00079 -0.00677 0.03641 0.02964 1.17793 D71 -3.11679 0.00038 -0.00631 0.03603 0.02967 -3.08712 D72 1.01591 0.00073 -0.00778 0.04584 0.03804 1.05394 D73 -0.99997 0.00103 -0.00854 0.05354 0.04501 -0.95496 D74 1.12367 0.00029 -0.00693 0.03690 0.02992 1.15359 D75 -1.02682 0.00064 -0.00840 0.04671 0.03828 -0.98854 D76 -3.04270 0.00094 -0.00916 0.05441 0.04526 -2.99744 D77 0.47400 0.00089 0.00622 0.01877 0.02493 0.49894 D78 -2.61827 -0.00077 -0.01070 -0.06523 -0.07571 -2.69398 D79 2.62165 0.00105 0.00647 0.01964 0.02601 2.64766 D80 -0.47062 -0.00061 -0.01046 -0.06436 -0.07464 -0.54526 D81 -1.65752 0.00104 0.00745 0.01433 0.02157 -1.63596 D82 1.53339 -0.00062 -0.00948 -0.06968 -0.07908 1.45432 Item Value Threshold Converged? Maximum Force 0.026312 0.000450 NO RMS Force 0.002904 0.000300 NO Maximum Displacement 0.555570 0.001800 NO RMS Displacement 0.147961 0.001200 NO Predicted change in Energy=-2.666166D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.439634 0.315517 0.193798 2 1 0 1.196283 0.968930 1.020853 3 1 0 0.973598 -0.647913 0.335996 4 1 0 1.083076 0.747937 -0.728550 5 8 0 2.853806 0.195182 0.178041 6 15 0 3.560932 -0.715304 -0.958202 7 7 0 4.542166 0.266485 -1.712657 8 8 0 2.588337 -1.476526 -1.715577 9 8 0 4.508771 -1.618333 -0.026923 10 6 0 4.070446 -2.901026 0.390274 11 1 0 3.764972 -3.486816 -0.461339 12 1 0 4.910866 -3.369407 0.880791 13 1 0 3.242691 -2.815076 1.084571 14 16 0 5.780727 1.121985 -1.624961 15 6 0 5.665107 1.915077 0.018289 16 8 0 5.745238 2.271003 -2.480676 17 8 0 7.024319 0.420976 -1.519117 18 6 0 5.508257 1.215485 1.163797 19 6 0 5.452686 1.906427 2.444144 20 6 0 5.599625 3.366289 2.503011 21 6 0 5.777997 4.026867 1.351051 22 6 0 5.806411 3.305913 0.110727 23 1 0 5.413319 0.143569 1.151804 24 1 0 5.883983 5.095630 1.329312 25 1 0 5.925808 3.844967 -0.813658 26 6 0 5.565291 4.024709 3.861105 27 6 0 4.723263 3.221941 4.842593 28 7 0 5.233024 1.791854 4.864439 29 6 0 5.275766 1.170415 3.539450 30 1 0 6.580357 4.128774 4.237713 31 1 0 5.154630 5.023401 3.790512 32 1 0 4.787550 3.592626 5.854216 33 1 0 4.659206 1.229013 5.479993 34 1 0 5.204364 0.100100 3.547946 35 1 0 3.688038 3.163300 4.539761 36 1 0 6.162455 1.770027 5.273474 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081752 0.000000 3 H 1.079633 1.769971 0.000000 4 H 1.079281 1.766937 1.758875 0.000000 5 O 1.419370 2.014051 2.066626 2.064687 0.000000 6 P 2.624805 3.513526 2.893750 2.886795 1.618659 7 N 3.641796 4.377264 4.215185 3.628438 2.535820 8 O 2.859484 3.925063 2.739148 2.861515 2.539856 9 O 3.634294 4.331782 3.683867 4.222191 2.463687 10 C 4.160038 4.861584 3.830135 4.846760 3.333430 11 H 4.504901 5.352450 4.060405 5.019671 3.846575 12 H 5.108823 5.713047 4.817200 5.847604 4.175122 13 H 3.720901 4.302388 3.225794 4.543832 3.167756 14 S 4.775286 5.295364 5.485105 4.797018 3.560427 15 C 4.521506 4.676614 5.355382 4.786960 3.299541 16 O 5.432767 5.886348 6.262768 5.208207 4.442768 17 O 5.842422 6.381043 6.418348 6.002521 4.508270 18 C 4.278380 4.321383 4.971986 4.835474 3.009791 19 C 4.868227 4.584934 5.570563 5.522823 3.849384 20 C 5.652008 5.228149 6.496915 6.139867 4.795928 21 C 5.825353 5.518344 6.779834 6.092487 4.960711 22 C 5.293214 5.248153 6.248165 5.436683 4.289412 23 H 4.091150 4.299042 4.582915 4.759411 2.738975 24 H 6.625036 6.252946 7.621472 6.796023 5.875524 25 H 5.796356 5.831417 6.784693 5.748990 4.872534 26 C 6.650435 6.040947 7.439316 7.203638 5.965097 27 C 6.390682 5.667570 7.024613 7.099950 5.866361 28 N 6.195503 5.634326 6.678471 7.042255 5.492938 29 C 5.161408 4.798552 5.663663 5.997746 4.256293 30 H 7.571077 7.022896 8.335220 8.143336 6.770618 31 H 6.992976 6.307001 7.847198 7.434989 6.454102 32 H 7.347674 6.568286 7.935941 8.071443 6.892094 33 H 6.256514 5.651850 6.600550 7.180957 5.695521 34 H 5.046771 4.817237 5.364283 5.974372 4.109796 35 H 5.661500 4.838060 6.290086 6.354125 5.341374 36 H 7.086871 6.587064 7.559720 7.929001 6.276204 6 7 8 9 10 6 P 0.000000 7 N 1.579852 0.000000 8 O 1.448799 2.618309 0.000000 9 O 1.606593 2.528904 2.561197 0.000000 10 C 2.618277 3.831183 2.942865 1.418267 0.000000 11 H 2.823081 4.032009 2.645534 2.057470 1.077826 12 H 3.499782 4.481252 3.964627 2.012929 1.079950 13 H 2.946734 4.359947 3.171864 2.066535 1.083796 14 S 2.957648 1.507847 4.117259 3.417739 4.813610 15 C 3.507134 2.641028 4.896506 3.718084 5.086862 16 O 4.000893 2.460757 4.959372 4.762005 6.147940 17 O 3.687927 2.494475 4.828772 3.565587 4.838061 18 C 3.467405 3.179296 4.905471 3.232230 4.428465 19 C 4.693417 4.560423 6.078827 4.406935 5.407455 20 C 5.726749 5.338433 7.093461 5.695348 6.788320 21 C 5.721556 5.005403 7.061548 5.947943 7.199619 22 C 4.728104 3.763133 6.046744 5.094214 6.451187 23 H 2.936175 2.996524 4.339021 2.304757 3.413619 24 H 6.663049 5.862993 7.957754 6.986263 8.253315 25 H 5.139027 3.940584 6.345901 5.698649 7.099313 26 C 7.050594 6.799842 8.380048 6.933752 7.889679 27 C 7.106485 7.192971 8.345244 6.869239 7.598687 28 N 6.556285 6.786916 7.808539 6.006608 6.587326 29 C 5.169667 5.379580 6.468684 4.591776 5.286467 30 H 7.718778 7.380949 9.099300 7.450357 8.397650 31 H 7.617276 7.299879 8.896737 7.687820 8.691008 32 H 8.153029 8.269281 9.372012 7.862544 8.516832 33 H 6.814464 7.257711 7.961448 6.201300 6.580965 34 H 4.865297 5.304728 6.085558 4.026978 4.501491 35 H 6.729585 6.943616 7.865531 6.662749 7.358025 36 H 7.195733 7.327483 8.494778 6.504603 7.073958 11 12 13 14 15 11 H 0.000000 12 H 1.768663 0.000000 13 H 1.764610 1.769637 0.000000 14 S 5.163170 5.216133 5.411435 0.000000 15 C 5.746391 5.407269 5.420277 1.828287 0.000000 16 O 6.414956 6.618901 6.696411 1.433091 2.525456 17 O 5.197410 4.959157 5.617110 1.431481 2.538388 18 C 5.271787 4.632299 4.624336 2.803597 1.351378 19 C 6.354312 5.529201 5.387495 4.156992 2.435154 20 C 7.688847 6.962441 6.765825 4.702112 2.878220 21 C 7.987018 7.461764 7.301436 4.158725 2.499731 22 C 7.115891 6.779004 6.707275 2.789770 1.401049 23 H 4.301043 3.559059 3.670112 2.966936 2.118135 24 H 9.019701 8.532583 8.343595 4.952600 3.447115 25 H 7.651692 7.479870 7.426881 2.844977 2.117682 26 C 8.851422 7.998968 7.738622 6.210406 4.384945 27 C 8.605663 7.692655 7.263636 6.881664 5.086146 28 N 7.640906 6.527776 6.282725 6.546833 4.866935 29 C 6.322864 5.273671 5.103329 5.189265 3.620039 30 H 9.381082 8.383248 8.324625 6.637103 4.851977 31 H 9.614218 8.886232 8.509956 6.703760 4.914462 32 H 9.542034 8.556873 8.136016 7.939053 6.135334 33 H 7.637939 6.508568 6.138477 7.193721 5.595778 34 H 5.568858 4.386039 4.291227 5.304282 3.995611 35 H 8.321116 7.586807 6.919369 6.822764 5.090243 36 H 8.140664 6.875749 6.862587 6.939314 5.280660 16 17 18 19 20 16 O 0.000000 17 O 2.446067 0.000000 18 C 3.801640 3.182408 0.000000 19 C 4.946954 4.514869 1.455946 0.000000 20 C 5.104702 5.184799 2.535311 1.468419 0.000000 21 C 4.215004 4.774268 2.830493 2.407685 1.339847 22 C 2.791084 3.530235 2.359607 2.743815 2.401963 23 H 4.222684 3.131469 1.076179 2.186175 3.499485 24 H 4.744868 5.591628 3.901806 3.405860 2.109276 25 H 2.299765 3.664440 3.316452 3.820348 3.366871 26 C 6.582252 6.637955 3.894927 2.550995 1.509673 27 C 7.455131 7.321996 4.263288 2.831111 2.502497 28 N 7.378527 6.770365 3.755357 2.432942 2.861745 29 C 6.137883 5.404461 2.387427 1.331431 2.449685 30 H 7.020362 6.861921 4.368708 3.070400 2.133638 31 H 6.874032 7.271191 4.639495 3.408382 2.145157 32 H 8.493190 8.332379 5.307565 3.861899 3.455614 33 H 8.101694 7.431973 4.398933 3.210120 3.783485 34 H 6.430369 5.393545 2.649641 2.131398 3.451972 35 H 7.369857 7.440505 4.301664 3.014186 2.800664 36 H 7.781509 6.978685 4.198206 2.920186 3.246583 21 22 23 24 25 21 C 0.000000 22 C 1.434916 0.000000 23 H 3.905470 3.352430 0.000000 24 H 1.074225 2.166576 4.977544 0.000000 25 H 2.177360 1.076718 4.222089 2.481577 0.000000 26 C 2.519051 3.826243 4.735679 2.767383 4.692087 27 C 3.735135 4.854978 4.855355 4.147424 5.816137 28 N 4.199544 5.021845 4.066080 4.882193 6.077500 29 C 3.633269 4.074074 2.602726 4.545541 5.150274 30 H 2.997830 4.278797 5.173652 3.143015 5.101502 31 H 2.707885 4.112834 5.553599 2.568011 4.814748 32 H 4.631203 5.840201 5.865174 4.892437 6.769036 33 H 5.111540 5.870145 4.525493 5.803357 6.932354 34 H 4.535956 4.738583 2.405628 5.508133 5.793798 35 H 3.909162 4.911637 4.855268 4.343161 5.842206 36 H 4.541645 5.398117 4.493855 5.166584 6.435414 26 27 28 29 30 26 C 0.000000 27 C 1.522092 0.000000 28 N 2.470368 1.518381 0.000000 29 C 2.886915 2.492429 1.464107 0.000000 30 H 1.087669 2.153375 2.769348 3.307782 0.000000 31 H 1.082133 2.130307 3.406223 3.863057 1.741563 32 H 2.182674 1.079315 2.102590 3.385795 2.472791 33 H 3.355250 2.093357 1.012404 2.036980 3.693602 34 H 3.953592 3.413716 2.143830 1.072727 4.312696 35 H 2.174092 1.080202 2.091234 2.737352 3.064128 36 H 2.726716 2.089255 1.015691 2.037791 2.609814 31 32 33 34 35 31 H 0.000000 32 H 2.537860 0.000000 33 H 4.182962 2.396494 0.000000 34 H 4.929523 4.205990 2.303138 0.000000 35 H 2.484399 1.766646 2.359803 3.558952 0.000000 36 H 3.714744 2.355736 1.610932 2.585351 2.932965 36 36 H 0.000000 Stoichiometry C11H16N2O5PS(1+) Framework group C1[X(C11H16N2O5PS)] Deg. of freedom 102 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 1.460635 -2.000250 -2.342058 2 1 0 0.489164 -2.263515 -2.738447 3 1 0 2.032486 -2.894403 -2.144362 4 1 0 1.992492 -1.391441 -3.057130 5 8 0 1.224326 -1.276594 -1.144105 6 15 0 2.482177 -0.715859 -0.293549 7 7 0 2.253605 0.845244 -0.212024 8 8 0 3.739898 -1.229457 -0.796909 9 8 0 2.090714 -1.271428 1.162212 10 6 0 2.635523 -2.499253 1.617305 11 1 0 3.709796 -2.486288 1.530819 12 1 0 2.347716 -2.598881 2.653420 13 1 0 2.237614 -3.329422 1.045376 14 16 0 1.394422 1.965991 0.316495 15 6 0 -0.317259 1.358200 0.108233 16 8 0 1.374118 3.121169 -0.531385 17 8 0 1.450178 2.190017 1.729238 18 6 0 -0.744836 0.177362 0.607253 19 6 0 -2.129937 -0.235427 0.431536 20 6 0 -3.080792 0.643543 -0.260954 21 6 0 -2.629816 1.817935 -0.722054 22 6 0 -1.251416 2.174289 -0.543139 23 1 0 -0.073619 -0.479798 1.132392 24 1 0 -3.275704 2.499866 -1.243359 25 1 0 -0.889520 3.108659 -0.937226 26 6 0 -4.511074 0.176797 -0.385675 27 6 0 -4.595635 -1.342738 -0.410715 28 7 0 -3.873408 -1.890153 0.807565 29 6 0 -2.492590 -1.417719 0.924868 30 1 0 -5.092869 0.569688 0.445093 31 1 0 -4.960488 0.562375 -1.291417 32 1 0 -5.609826 -1.709032 -0.364157 33 1 0 -3.880605 -2.902355 0.788649 34 1 0 -1.843422 -2.073361 1.472095 35 1 0 -4.093164 -1.765598 -1.268357 36 1 0 -4.385525 -1.636191 1.647129 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4306887 0.2151085 0.1722312 Standard basis: 6-31G(d) (6D, 7F) There are 340 symmetry adapted cartesian basis functions of A symmetry. There are 340 symmetry adapted basis functions of A symmetry. 340 basis functions, 672 primitive gaussians, 340 cartesian basis functions 83 alpha electrons 83 beta electrons nuclear repulsion energy 2061.6815545684 Hartrees. NAtoms= 36 NActive= 36 NUniq= 36 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= 340 RedAO= T EigKep= 3.84D-04 NBF= 340 NBsUse= 340 1.00D-06 EigRej= -1.00D+00 NBFU= 340 Initial guess from the checkpoint file: "gau.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999850 -0.005845 -0.001090 0.016238 Ang= -1.98 deg. ExpMin= 9.98D-02 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 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) = -1646.90936925 A.U. after 15 cycles NFock= 15 Conv=0.87D-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 0.000404181 0.000694818 -0.000452391 2 1 -0.000752669 0.000254598 0.000154963 3 1 -0.000305635 0.000082361 0.000003440 4 1 -0.000668142 0.000356510 -0.000280257 5 8 -0.002171904 -0.000575348 0.003689629 6 15 0.006246862 0.000554718 -0.001591743 7 7 -0.001947605 0.005948165 -0.007384259 8 8 -0.000795950 -0.001008913 0.000597335 9 8 -0.000154165 -0.000837036 0.002576098 10 6 0.001110957 -0.000448705 -0.000518004 11 1 -0.000264169 -0.000582450 0.000016561 12 1 -0.000056944 -0.000667684 0.000098939 13 1 -0.000280200 -0.000107493 0.000274845 14 16 -0.003448416 -0.006419005 0.005648738 15 6 0.004237199 0.008002397 -0.003958835 16 8 -0.000056213 0.001939687 -0.002381378 17 8 0.001435616 -0.001913771 0.000540075 18 6 -0.000415716 -0.003742896 0.001300534 19 6 -0.000352796 -0.000550090 0.004177347 20 6 -0.002013707 -0.000533769 0.002488756 21 6 -0.000701587 0.001376524 -0.000887680 22 6 -0.002240027 -0.002585651 -0.000133300 23 1 -0.000059996 -0.000077061 -0.000997521 24 1 0.000469526 -0.000124468 -0.000067045 25 1 0.000415057 -0.000192610 0.000116183 26 6 0.000509246 -0.001168756 -0.000126394 27 6 -0.000185200 0.000590257 -0.000287985 28 7 -0.001262803 0.000099557 -0.001100621 29 6 0.005576774 0.001622321 -0.001682043 30 1 0.000149158 -0.000021374 0.000280514 31 1 -0.000158548 0.000071370 0.000006908 32 1 0.000310878 0.000621528 -0.000042232 33 1 -0.001014055 0.000319010 0.000299255 34 1 -0.001604264 -0.000374660 -0.000606163 35 1 -0.000125521 -0.000000050 0.000314407 36 1 0.000170776 -0.000602031 -0.000086677 ------------------------------------------------------------------- Cartesian Forces: Max 0.008002397 RMS 0.002095578 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008117110 RMS 0.001195198 Search for a local minimum. Step number 12 out of a maximum of 195 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 11 12 DE= -2.60D-03 DEPred=-2.67D-03 R= 9.77D-01 TightC=F SS= 1.41D+00 RLast= 4.60D-01 DXNew= 2.7457D+00 1.3801D+00 Trust test= 9.77D-01 RLast= 4.60D-01 DXMaxT set to 1.63D+00 ITU= 1 1 0 0 0 0 0 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00229 0.00246 0.00254 0.00300 0.00568 Eigenvalues --- 0.00796 0.00880 0.01087 0.01221 0.01249 Eigenvalues --- 0.01356 0.01622 0.01725 0.01817 0.02040 Eigenvalues --- 0.02161 0.02390 0.02509 0.03401 0.03432 Eigenvalues --- 0.03774 0.04606 0.05202 0.05785 0.06180 Eigenvalues --- 0.07757 0.07931 0.09153 0.09657 0.09750 Eigenvalues --- 0.09782 0.10195 0.10202 0.10580 0.11019 Eigenvalues --- 0.11853 0.12132 0.12450 0.12977 0.14319 Eigenvalues --- 0.15082 0.15627 0.15915 0.15994 0.15998 Eigenvalues --- 0.16000 0.16000 0.16002 0.16012 0.16073 Eigenvalues --- 0.16196 0.17014 0.18960 0.19155 0.19784 Eigenvalues --- 0.20470 0.20979 0.21410 0.22474 0.23310 Eigenvalues --- 0.23774 0.23918 0.24038 0.24707 0.24999 Eigenvalues --- 0.26303 0.27272 0.30486 0.30841 0.31896 Eigenvalues --- 0.33198 0.33393 0.33534 0.33580 0.33678 Eigenvalues --- 0.33718 0.33883 0.34045 0.34088 0.34480 Eigenvalues --- 0.34724 0.34828 0.34861 0.35076 0.35510 Eigenvalues --- 0.37252 0.37500 0.37570 0.37967 0.39902 Eigenvalues --- 0.41857 0.42987 0.44032 0.48621 0.50621 Eigenvalues --- 0.51942 0.54300 0.56689 0.57100 0.59080 Eigenvalues --- 0.65688 1.10144 RFO step: Lambda=-2.74835777D-03 EMin= 2.29175060D-03 Quartic linear search produced a step of 0.17728. Iteration 1 RMS(Cart)= 0.16018795 RMS(Int)= 0.00632466 Iteration 2 RMS(Cart)= 0.01599618 RMS(Int)= 0.00020172 Iteration 3 RMS(Cart)= 0.00009868 RMS(Int)= 0.00019718 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00019718 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04422 0.00044 0.00012 0.00126 0.00138 2.04560 R2 2.04021 0.00006 0.00011 -0.00006 0.00005 2.04026 R3 2.03955 0.00060 0.00030 0.00164 0.00194 2.04149 R4 2.68222 0.00143 -0.00030 0.00190 0.00160 2.68382 R5 3.05882 0.00417 0.00067 0.01265 0.01332 3.07214 R6 2.98549 0.00217 -0.00168 0.00488 0.00320 2.98869 R7 2.73783 0.00075 0.00532 0.00917 0.01449 2.75232 R8 3.03602 0.00311 0.00052 0.00821 0.00873 3.04475 R9 2.84942 -0.00221 0.00065 0.01117 0.01182 2.86124 R10 2.68014 0.00144 0.00013 0.00286 0.00299 2.68312 R11 2.03680 0.00038 0.00014 0.00063 0.00077 2.03756 R12 2.04081 0.00029 0.00003 0.00051 0.00053 2.04135 R13 2.04808 0.00038 0.00011 0.00092 0.00103 2.04911 R14 3.45496 0.00018 -0.00256 -0.00360 -0.00617 3.44879 R15 2.70815 0.00298 0.00021 0.00363 0.00384 2.71199 R16 2.70511 0.00222 0.00011 0.00180 0.00192 2.70703 R17 2.55373 0.00292 0.00102 0.00573 0.00683 2.56056 R18 2.64760 -0.00247 -0.00136 -0.00754 -0.00884 2.63876 R19 2.75134 0.00158 -0.00014 0.00341 0.00329 2.75462 R20 2.03368 0.00009 0.00044 0.00089 0.00133 2.03502 R21 2.77491 -0.00012 -0.00055 -0.00013 -0.00072 2.77419 R22 2.51604 -0.00311 -0.00233 -0.01348 -0.01574 2.50030 R23 2.53194 0.00242 0.00166 0.00690 0.00848 2.54043 R24 2.85287 -0.00058 0.00006 -0.00343 -0.00343 2.84944 R25 2.71160 0.00140 0.00013 0.00245 0.00256 2.71416 R26 2.02999 -0.00008 -0.00003 -0.00006 -0.00009 2.02990 R27 2.03470 -0.00015 0.00004 -0.00023 -0.00019 2.03451 R28 2.87634 -0.00088 0.00040 -0.00350 -0.00315 2.87318 R29 2.05540 0.00023 -0.00008 0.00053 0.00045 2.05585 R30 2.04493 0.00013 0.00006 -0.00017 -0.00011 2.04483 R31 2.86932 0.00033 0.00017 0.00285 0.00300 2.87232 R32 2.03961 0.00019 0.00010 0.00032 0.00042 2.04003 R33 2.04129 0.00003 0.00006 -0.00028 -0.00022 2.04106 R34 2.76676 -0.00008 -0.00097 -0.00083 -0.00173 2.76503 R35 1.91317 0.00058 0.00008 0.00101 0.00109 1.91426 R36 1.91938 0.00013 0.00017 0.00029 0.00046 1.91984 R37 2.02716 0.00048 -0.00013 0.00089 0.00077 2.02793 A1 1.91900 -0.00048 -0.00013 -0.00261 -0.00274 1.91626 A2 1.91458 -0.00067 -0.00038 -0.00416 -0.00454 1.91004 A3 1.85859 0.00081 0.00077 0.00494 0.00570 1.86429 A4 1.90444 -0.00040 -0.00007 -0.00230 -0.00238 1.90206 A5 1.93466 0.00020 -0.00039 0.00084 0.00045 1.93511 A6 1.93225 0.00053 0.00021 0.00333 0.00353 1.93578 A7 2.08374 0.00033 -0.00085 0.00129 0.00044 2.08417 A8 1.83071 0.00226 -0.00194 0.01312 0.01119 1.84189 A9 1.94898 -0.00155 -0.00001 -0.00841 -0.00843 1.94056 A10 1.73858 -0.00027 -0.00225 -0.00429 -0.00662 1.73195 A11 2.08727 -0.00082 0.00234 -0.00810 -0.00576 2.08152 A12 1.83350 0.00194 -0.00077 0.01335 0.01256 1.84606 A13 1.98641 -0.00116 0.00162 -0.00343 -0.00185 1.98456 A14 2.55890 -0.00812 0.00238 -0.06107 -0.05869 2.50020 A15 2.09039 0.00115 0.00020 0.00616 0.00635 2.09674 A16 1.92486 0.00059 0.00026 0.00374 0.00399 1.92885 A17 1.86016 0.00077 0.00021 0.00386 0.00407 1.86423 A18 1.93132 -0.00007 -0.00001 -0.00087 -0.00087 1.93044 A19 1.92167 -0.00055 -0.00020 -0.00265 -0.00285 1.91881 A20 1.91007 -0.00039 -0.00010 -0.00225 -0.00235 1.90772 A21 1.91535 -0.00033 -0.00016 -0.00173 -0.00189 1.91346 A22 1.81981 0.00159 -0.00946 0.00011 -0.00939 1.81042 A23 1.98213 -0.00071 0.00164 -0.00812 -0.00648 1.97564 A24 2.02645 -0.00093 -0.00005 -0.00898 -0.00909 2.01736 A25 1.75922 0.00037 0.00204 0.00757 0.00956 1.76878 A26 1.77309 -0.00013 0.00135 0.00415 0.00539 1.77848 A27 2.04688 0.00042 0.00273 0.00915 0.01177 2.05865 A28 2.14676 -0.00504 -0.00627 -0.03101 -0.03785 2.10891 A29 2.07550 0.00481 0.00550 0.02880 0.03372 2.10922 A30 2.05974 0.00026 0.00101 0.00453 0.00530 2.06504 A31 2.09923 0.00008 -0.00024 -0.00153 -0.00165 2.09758 A32 2.11347 -0.00104 -0.00057 -0.00576 -0.00650 2.10698 A33 2.07045 0.00096 0.00082 0.00718 0.00785 2.07830 A34 2.09813 -0.00042 -0.00033 -0.00166 -0.00207 2.09607 A35 2.05575 -0.00010 -0.00005 -0.00060 -0.00077 2.05498 A36 2.12927 0.00052 0.00041 0.00244 0.00270 2.13197 A37 2.05896 -0.00031 0.00027 0.00034 0.00062 2.05958 A38 2.05712 0.00006 -0.00036 -0.00310 -0.00359 2.05353 A39 2.16693 0.00025 0.00016 0.00267 0.00293 2.16986 A40 2.09220 0.00046 0.00004 0.00076 0.00075 2.09295 A41 2.11888 -0.00011 0.00006 -0.00074 -0.00068 2.11820 A42 2.07195 -0.00034 -0.00010 0.00013 0.00003 2.07198 A43 2.15773 -0.00007 -0.00068 -0.00224 -0.00281 2.15492 A44 2.03928 -0.00005 -0.00019 -0.00095 -0.00121 2.03807 A45 2.08604 0.00012 0.00088 0.00331 0.00411 2.09016 A46 1.94190 -0.00033 0.00218 -0.00258 -0.00061 1.94129 A47 1.90921 0.00017 -0.00094 0.00319 0.00229 1.91150 A48 1.93098 0.00018 0.00047 -0.00001 0.00053 1.93152 A49 1.92140 0.00031 -0.00169 0.00136 -0.00029 1.92111 A50 1.89534 -0.00032 -0.00002 -0.00321 -0.00317 1.89216 A51 1.86340 0.00001 -0.00008 0.00140 0.00129 1.86469 A52 1.89684 -0.00030 -0.00031 0.00025 -0.00031 1.89653 A53 1.97175 -0.00021 -0.00151 -0.00436 -0.00583 1.96593 A54 1.95846 0.00011 0.00245 0.00194 0.00446 1.96292 A55 1.86501 0.00052 -0.00122 0.00249 0.00136 1.86638 A56 1.84902 -0.00005 0.00008 0.00010 0.00021 1.84924 A57 1.91611 -0.00004 0.00043 -0.00009 0.00032 1.91643 A58 1.97855 0.00037 0.00092 0.00860 0.00942 1.98797 A59 1.91993 -0.00067 0.00088 -0.00483 -0.00389 1.91603 A60 1.91054 0.00033 -0.00137 -0.00022 -0.00160 1.90894 A61 1.90796 0.00048 -0.00215 0.00020 -0.00193 1.90603 A62 1.90563 -0.00071 0.00240 -0.00473 -0.00229 1.90334 A63 1.83573 0.00018 -0.00079 0.00033 -0.00048 1.83525 A64 2.11032 -0.00017 0.00069 0.00358 0.00385 2.11417 A65 2.17355 -0.00034 0.00023 -0.00343 -0.00366 2.16990 A66 1.99806 0.00058 -0.00093 0.00226 0.00088 1.99894 D1 -3.13276 -0.00004 0.00009 -0.01031 -0.01022 3.14020 D2 1.06352 -0.00007 -0.00000 -0.01062 -0.01063 1.05289 D3 -1.05251 -0.00006 0.00021 -0.01052 -0.01031 -1.06281 D4 2.12804 -0.00202 -0.00996 -0.06887 -0.07884 2.04921 D5 -0.15758 -0.00160 -0.01149 -0.06255 -0.07401 -0.23159 D6 -2.26116 0.00057 -0.01210 -0.05254 -0.06467 -2.32584 D7 1.15313 0.00127 0.00559 0.02539 0.03105 1.18418 D8 -2.92771 0.00057 0.00561 0.01962 0.02522 -2.90249 D9 -0.67081 0.00012 0.00902 0.02094 0.02990 -0.64091 D10 1.66946 -0.00123 0.00636 0.01438 0.02076 1.69022 D11 -2.72199 0.00161 0.00329 0.03054 0.03382 -2.68817 D12 -0.40666 0.00126 0.00700 0.02836 0.03536 -0.37130 D13 -0.70926 -0.00052 -0.00584 -0.18020 -0.18608 -0.89534 D14 -2.60767 -0.00152 -0.00373 -0.18573 -0.18947 -2.79713 D15 1.22496 -0.00012 -0.01026 -0.17925 -0.18946 1.03550 D16 0.92212 -0.00023 -0.00711 -0.03455 -0.04166 0.88046 D17 3.00775 -0.00011 -0.00708 -0.03338 -0.04045 2.96730 D18 -1.19383 -0.00009 -0.00715 -0.03363 -0.04078 -1.23460 D19 0.94820 -0.00007 0.02109 0.08726 0.10846 1.05666 D20 -2.24675 0.00060 0.02560 0.13984 0.16537 -2.08138 D21 3.00656 -0.00015 0.02033 0.08139 0.10177 3.10833 D22 -0.18838 0.00052 0.02485 0.13398 0.15868 -0.02971 D23 -1.16438 0.00039 0.02440 0.09538 0.11991 -1.04447 D24 1.92386 0.00106 0.02892 0.14796 0.17682 2.10068 D25 3.11784 0.00068 0.00433 0.04345 0.04663 -3.11872 D26 -0.03328 0.00049 0.00058 0.02852 0.02828 -0.00501 D27 0.02915 -0.00012 -0.00033 -0.00940 -0.00974 0.01941 D28 -3.12197 -0.00031 -0.00408 -0.02433 -0.02809 3.13312 D29 -3.10407 -0.00040 -0.00180 -0.04218 -0.04521 3.13390 D30 0.05529 -0.00060 -0.00191 -0.05026 -0.05320 0.00209 D31 -0.01316 0.00006 0.00213 0.00662 0.00894 -0.00422 D32 -3.13698 -0.00014 0.00202 -0.00146 0.00095 -3.13603 D33 -0.02613 0.00022 -0.00319 0.01020 0.00682 -0.01931 D34 3.12348 -0.00017 -0.00525 -0.01532 -0.02060 3.10288 D35 3.12475 0.00041 0.00046 0.02483 0.02495 -3.13348 D36 -0.00882 0.00003 -0.00160 -0.00068 -0.00247 -0.01129 D37 0.00489 -0.00022 0.00510 -0.00739 -0.00219 0.00270 D38 -3.11756 -0.00001 0.00235 -0.00249 -0.00006 -3.11762 D39 3.13812 0.00018 0.00724 0.01922 0.02645 -3.11861 D40 0.01567 0.00038 0.00449 0.02412 0.02859 0.04426 D41 3.12275 0.00075 -0.00534 0.04144 0.03603 -3.12441 D42 0.03786 -0.00067 0.01435 -0.01361 0.00072 0.03858 D43 -0.01068 0.00037 -0.00742 0.01546 0.00803 -0.00265 D44 -3.09556 -0.00106 0.01226 -0.03959 -0.02727 -3.12284 D45 0.01114 0.00016 -0.00340 0.00443 0.00112 0.01226 D46 3.13323 0.00036 -0.00361 0.01306 0.00932 -3.14063 D47 3.13229 -0.00006 -0.00047 -0.00088 -0.00125 3.13104 D48 -0.02881 0.00013 -0.00069 0.00775 0.00695 -0.02186 D49 -0.49920 -0.00075 0.00106 -0.03521 -0.03409 -0.53329 D50 1.62745 -0.00046 -0.00027 -0.03303 -0.03331 1.59414 D51 -2.60772 -0.00024 -0.00066 -0.02940 -0.03003 -2.63775 D52 2.66282 -0.00052 -0.00187 -0.02994 -0.03178 2.63105 D53 -1.49371 -0.00023 -0.00320 -0.02777 -0.03100 -1.52471 D54 0.55431 -0.00001 -0.00359 -0.02413 -0.02772 0.52659 D55 -0.00794 -0.00008 -0.00014 -0.00417 -0.00454 -0.01248 D56 3.11543 0.00012 -0.00004 0.00407 0.00362 3.11906 D57 -3.13054 -0.00027 0.00007 -0.01256 -0.01252 3.14012 D58 -0.00718 -0.00007 0.00017 -0.00432 -0.00436 -0.01153 D59 0.93869 -0.00010 -0.00469 0.00799 0.00322 0.94191 D60 3.00538 0.00023 -0.00736 0.00859 0.00115 3.00654 D61 -1.10024 0.00009 -0.00601 0.00657 0.00053 -1.09971 D62 -1.18086 -0.00030 -0.00381 0.00476 0.00093 -1.17993 D63 0.88583 0.00002 -0.00649 0.00535 -0.00113 0.88470 D64 3.06339 -0.00012 -0.00514 0.00334 -0.00176 3.06163 D65 3.06802 -0.00030 -0.00275 0.00417 0.00138 3.06940 D66 -1.14847 0.00002 -0.00542 0.00477 -0.00069 -1.14916 D67 1.02909 -0.00012 -0.00407 0.00275 -0.00131 1.02778 D68 -0.95424 0.00048 0.00253 0.02781 0.03033 -0.92391 D69 -3.09636 0.00009 0.00402 0.02505 0.02906 -3.06729 D70 1.17793 0.00006 0.00525 0.02749 0.03272 1.21064 D71 -3.08712 0.00060 0.00526 0.03143 0.03669 -3.05043 D72 1.05394 0.00021 0.00674 0.02867 0.03542 1.08937 D73 -0.95496 0.00018 0.00798 0.03110 0.03907 -0.91588 D74 1.15359 0.00042 0.00530 0.03030 0.03557 1.18915 D75 -0.98854 0.00003 0.00679 0.02754 0.03431 -0.95423 D76 -2.99744 0.00000 0.00802 0.02997 0.03796 -2.95948 D77 0.49894 -0.00077 0.00442 -0.04041 -0.03608 0.46286 D78 -2.69398 0.00050 -0.01342 0.00923 -0.00419 -2.69817 D79 2.64766 -0.00102 0.00461 -0.04049 -0.03596 2.61170 D80 -0.54526 0.00025 -0.01323 0.00915 -0.00406 -0.54932 D81 -1.63596 -0.00093 0.00382 -0.04257 -0.03881 -1.67477 D82 1.45432 0.00033 -0.01402 0.00707 -0.00692 1.44740 Item Value Threshold Converged? Maximum Force 0.008117 0.000450 NO RMS Force 0.001195 0.000300 NO Maximum Displacement 0.645400 0.001800 NO RMS Displacement 0.155046 0.001200 NO Predicted change in Energy=-1.793167D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.600793 0.426898 0.455044 2 1 0 1.454790 0.998899 1.362384 3 1 0 1.041920 -0.495209 0.510242 4 1 0 1.250745 0.999780 -0.391325 5 8 0 2.993566 0.169060 0.351534 6 15 0 3.556150 -0.681601 -0.914485 7 7 0 4.515921 0.304315 -1.694288 8 8 0 2.471181 -1.335730 -1.632991 9 8 0 4.522705 -1.704342 -0.129767 10 6 0 4.061958 -3.004500 0.206789 11 1 0 3.638197 -3.490656 -0.657308 12 1 0 4.920071 -3.558993 0.557620 13 1 0 3.315396 -2.953555 0.991545 14 16 0 5.834522 1.042339 -1.598804 15 6 0 5.733551 1.903600 0.007042 16 8 0 5.929859 2.149217 -2.507271 17 8 0 6.992891 0.218785 -1.419959 18 6 0 5.590675 1.207404 1.160689 19 6 0 5.482853 1.911055 2.432732 20 6 0 5.553057 3.376904 2.471401 21 6 0 5.714433 4.032029 1.308641 22 6 0 5.797318 3.296727 0.077651 23 1 0 5.529444 0.132311 1.150462 24 1 0 5.773542 5.104034 1.274453 25 1 0 5.905629 3.825093 -0.854125 26 6 0 5.467147 4.046443 3.819727 27 6 0 4.616667 3.235052 4.784100 28 7 0 5.160333 1.816627 4.836992 29 6 0 5.299843 1.185845 3.524142 30 1 0 6.468256 4.178046 4.224697 31 1 0 5.033448 5.033641 3.728984 32 1 0 4.647606 3.621457 5.791640 33 1 0 4.564051 1.242498 5.420905 34 1 0 5.259586 0.113563 3.538494 35 1 0 3.591015 3.147853 4.456966 36 1 0 6.063881 1.819112 5.301448 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082483 0.000000 3 H 1.079661 1.768889 0.000000 4 H 1.080309 1.765540 1.758245 0.000000 5 O 1.420216 2.019476 2.067696 2.068661 0.000000 6 P 2.632072 3.524760 2.895850 2.900971 1.625709 7 N 3.623897 4.381349 4.191405 3.583679 2.553673 8 O 2.867808 3.931389 2.709744 2.913040 2.544724 9 O 3.663572 4.352716 3.739984 4.252812 2.465675 10 C 4.230066 4.915275 3.938179 4.928987 3.351701 11 H 4.553633 5.385400 4.132376 5.092611 3.850562 12 H 5.188011 5.781886 4.942578 5.928479 4.201461 13 H 3.828205 4.384206 3.382870 4.669471 3.203734 14 S 4.745685 5.287020 5.457213 4.740340 3.554921 15 C 4.411467 4.578562 5.293288 4.590330 3.261107 16 O 5.521097 6.026916 6.323791 5.262370 4.551440 17 O 5.712589 6.246645 6.296787 5.885599 4.374386 18 C 4.126293 4.146047 4.900322 4.613767 2.911677 19 C 4.602647 4.266493 5.404439 5.168796 3.682727 20 C 5.328098 4.866273 6.260173 5.688216 4.618993 21 C 5.536031 5.229467 6.554824 5.657643 4.820965 22 C 5.097958 5.078199 6.097518 5.115391 4.209315 23 H 4.000586 4.171174 4.576193 4.629997 2.659006 24 H 6.321303 5.959151 7.370468 6.330514 5.738816 25 H 5.638552 5.719288 6.646968 5.464844 4.827038 26 C 6.274623 5.605806 7.152757 6.692769 5.760300 27 C 5.976785 5.167783 6.705187 6.565888 5.628713 28 N 5.814047 5.145155 6.405207 6.579317 5.246779 29 C 4.866039 4.415040 5.480825 5.635662 4.051939 30 H 7.209272 6.590497 8.067318 7.657118 6.568625 31 H 6.612405 5.889544 7.540609 6.896218 6.263580 32 H 6.925860 6.057242 7.605332 7.526015 6.652041 33 H 5.840024 5.118441 6.288056 6.694694 5.414538 34 H 4.795061 4.471660 5.227774 5.683279 3.910836 35 H 5.232586 4.331038 5.945285 5.796292 5.107321 36 H 6.733873 6.118226 7.316545 7.499683 6.054020 6 7 8 9 10 6 P 0.000000 7 N 1.581544 0.000000 8 O 1.456467 2.621920 0.000000 9 O 1.611214 2.546071 2.569885 0.000000 10 C 2.628489 3.842972 2.949602 1.419848 0.000000 11 H 2.821996 4.030822 2.637724 2.061934 1.078231 12 H 3.508099 4.489942 3.967208 2.017457 1.080233 13 H 2.975347 4.389610 3.196599 2.067720 1.084340 14 S 2.937897 1.514103 4.119278 3.379822 4.772742 15 C 3.503362 2.633413 4.881191 3.808163 5.188793 16 O 4.023058 2.462484 4.987152 4.741575 6.116860 17 O 3.588507 2.493583 4.786205 3.385975 4.650402 18 C 3.466119 3.181441 4.899329 3.359182 4.581162 19 C 4.651657 4.533086 6.011812 4.534245 5.580004 20 C 5.650073 5.279150 6.967992 5.800583 6.933554 21 C 5.640814 4.934559 6.927101 6.032842 7.311464 22 C 4.672714 3.706249 5.953918 5.165109 6.537095 23 H 2.969907 3.024800 4.388135 2.454751 3.589376 24 H 6.571290 5.782071 7.799320 7.063315 8.355702 25 H 5.082714 3.877247 6.247893 5.745592 7.153181 26 C 6.958381 6.731472 8.226526 7.040028 8.046346 27 C 6.995623 7.111180 8.165428 6.967964 7.758318 28 N 6.472560 6.734982 7.683070 6.121477 6.774103 29 C 5.121448 5.350107 6.399663 4.723153 5.485999 30 H 7.649034 7.338378 8.982809 7.572913 8.574546 31 H 7.510540 7.214309 8.711193 7.781468 8.829574 32 H 8.042369 8.189011 9.188888 7.965098 8.685439 33 H 6.697402 7.176941 7.796462 6.284547 6.743597 34 H 4.833529 5.288803 6.051439 4.159797 4.717721 35 H 6.596849 6.839524 7.644875 6.741658 7.492479 36 H 7.154027 7.323327 8.423002 6.654926 7.295923 11 12 13 14 15 11 H 0.000000 12 H 1.767462 0.000000 13 H 1.763915 1.769133 0.000000 14 S 5.124285 5.163201 5.387307 0.000000 15 C 5.824934 5.550208 5.514405 1.825023 0.000000 16 O 6.362566 6.557202 6.716801 1.435124 2.533898 17 O 5.059205 4.741203 5.422459 1.432496 2.541824 18 C 5.402689 4.850974 4.745427 2.775159 1.354992 19 C 6.490730 5.809836 5.517183 4.139037 2.438622 20 C 7.785813 7.222874 6.875449 4.700637 2.876851 21 C 8.047763 7.669333 7.392855 4.172038 2.494942 22 C 7.160344 6.928263 6.786837 2.809652 1.396372 23 H 4.468863 3.787945 3.801293 2.911990 2.118143 24 H 9.064220 8.734432 8.428953 4.975609 3.442486 25 H 7.661603 7.582155 7.487714 2.881548 2.112665 26 C 8.955264 8.293570 7.850389 6.206455 4.381702 27 C 8.706404 8.007137 7.373983 6.858033 5.083353 28 N 7.789190 6.875176 6.398897 6.517171 4.864623 29 C 6.489626 5.608741 5.242776 5.152771 3.615697 30 H 9.521145 8.700926 8.441180 6.644354 4.847835 31 H 9.687617 9.159901 8.616297 6.705038 4.913263 32 H 9.653496 8.889773 8.249028 7.917024 6.131221 33 H 7.759164 6.843436 6.227779 7.136559 5.578055 34 H 5.764031 4.742210 4.435542 5.252143 3.987483 35 H 8.380204 7.871028 7.022270 6.792559 5.093176 36 H 8.341723 7.261971 6.993410 6.947622 5.305373 16 17 18 19 20 16 O 0.000000 17 O 2.457408 0.000000 18 C 3.802104 3.098922 0.000000 19 C 4.965901 4.470707 1.457685 0.000000 20 C 5.141632 5.214357 2.534978 1.468039 0.000000 21 C 4.260584 4.860097 2.831203 2.411585 1.344337 22 C 2.831284 3.625735 2.362402 2.750524 2.407516 23 H 4.196100 2.959090 1.076884 2.193244 3.503259 24 H 4.801752 5.710720 3.902577 3.408993 2.112884 25 H 2.354154 3.808906 3.318278 3.826972 3.374063 26 C 6.621516 6.665821 3.891771 2.546347 1.507861 27 C 7.487831 7.296208 4.264875 2.834109 2.499104 28 N 7.391954 6.712734 3.751206 2.427632 2.860894 29 C 6.140273 5.314673 2.381377 1.323101 2.443997 30 H 7.051625 6.914704 4.356949 3.053098 2.133885 31 H 6.929238 7.316684 4.641846 3.410686 2.143895 32 H 8.525467 8.311780 5.306857 3.860747 3.450164 33 H 8.095897 7.331075 4.382309 3.196927 3.772717 34 H 6.414393 5.253729 2.638193 2.122152 3.445897 35 H 7.414045 7.395298 4.316182 3.034179 2.800810 36 H 7.816842 6.971471 4.212362 2.928408 3.270599 21 22 23 24 25 21 C 0.000000 22 C 1.436272 0.000000 23 H 3.907306 3.352045 0.000000 24 H 1.074178 2.167778 4.979256 0.000000 25 H 2.181040 1.076619 4.218592 2.486761 0.000000 26 C 2.523273 3.830694 4.738068 2.773228 4.699590 27 C 3.730828 4.852670 4.864513 4.141144 5.813704 28 N 4.202891 5.024716 4.069849 4.886180 6.080971 29 C 3.630577 4.072051 2.607107 4.542873 5.147992 30 H 3.015452 4.292420 5.167230 3.169230 5.122065 31 H 2.706479 4.114925 5.560380 2.564648 4.819354 32 H 4.626442 5.837547 5.873015 4.885769 6.766851 33 H 5.100546 5.855866 4.516767 5.793737 6.917053 34 H 4.531391 4.732771 2.403305 5.504074 5.786875 35 H 3.899053 4.905949 4.876881 4.326483 5.832990 36 H 4.578386 5.435297 4.512384 5.204968 6.476115 26 27 28 29 30 26 C 0.000000 27 C 1.520424 0.000000 28 N 2.470029 1.519967 0.000000 29 C 2.880691 2.500695 1.463190 0.000000 30 H 1.087907 2.151872 2.768009 3.287740 0.000000 31 H 1.082076 2.126476 3.404844 3.862443 1.742541 32 H 2.177315 1.079538 2.105149 3.391042 2.465739 33 H 3.352829 2.092501 1.012981 2.035267 3.697885 34 H 3.948382 3.421779 2.143915 1.073133 4.295554 35 H 2.175640 1.080084 2.092688 2.764006 3.064925 36 H 2.740911 2.089728 1.015936 2.035583 2.624401 31 32 33 34 35 31 H 0.000000 32 H 2.529365 0.000000 33 H 4.178001 2.409122 0.000000 34 H 4.928954 4.213847 2.302549 0.000000 35 H 2.483298 1.766930 2.346563 3.582546 0.000000 36 H 3.723927 2.344050 1.611286 2.581433 2.931513 36 36 H 0.000000 Stoichiometry C11H16N2O5PS(1+) Framework group C1[X(C11H16N2O5PS)] Deg. of freedom 102 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 1.075091 -2.061493 -2.224245 2 1 0 0.058980 -2.365172 -2.441193 3 1 0 1.706961 -2.932853 -2.139753 4 1 0 1.442650 -1.437324 -3.025731 5 8 0 1.036721 -1.343554 -0.999457 6 15 0 2.415691 -0.742939 -0.382503 7 7 0 2.220836 0.826375 -0.358739 8 8 0 3.580629 -1.305639 -1.051520 9 8 0 2.248514 -1.228159 1.144790 10 6 0 2.876490 -2.422710 1.585997 11 1 0 3.919609 -2.424273 1.313081 12 1 0 2.776992 -2.449226 2.661311 13 1 0 2.391556 -3.290907 1.153716 14 16 0 1.435854 1.941600 0.298973 15 6 0 -0.301254 1.409930 0.124360 16 8 0 1.436522 3.158329 -0.462046 17 8 0 1.573278 2.039298 1.721511 18 6 0 -0.731463 0.250121 0.677323 19 6 0 -2.115073 -0.175029 0.504944 20 6 0 -3.054676 0.664350 -0.248533 21 6 0 -2.596034 1.817193 -0.766068 22 6 0 -1.219604 2.185799 -0.585933 23 1 0 -0.054304 -0.381905 1.226573 24 1 0 -3.236850 2.472726 -1.325968 25 1 0 -0.849987 3.099445 -1.019226 26 6 0 -4.480220 0.187229 -0.366110 27 6 0 -4.555095 -1.331317 -0.356142 28 7 0 -3.835991 -1.845656 0.880241 29 6 0 -2.471920 -1.337111 1.027267 30 1 0 -5.068891 0.595449 0.452648 31 1 0 -4.928442 0.545518 -1.283506 32 1 0 -5.569508 -1.697022 -0.304866 33 1 0 -3.814607 -2.858336 0.867969 34 1 0 -1.819460 -1.970143 1.597514 35 1 0 -4.048364 -1.775114 -1.200447 36 1 0 -4.372029 -1.601380 1.707960 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4340782 0.2178194 0.1746422 Standard basis: 6-31G(d) (6D, 7F) There are 340 symmetry adapted cartesian basis functions of A symmetry. There are 340 symmetry adapted basis functions of A symmetry. 340 basis functions, 672 primitive gaussians, 340 cartesian basis functions 83 alpha electrons 83 beta electrons nuclear repulsion energy 2066.7799953450 Hartrees. NAtoms= 36 NActive= 36 NUniq= 36 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= 340 RedAO= T EigKep= 3.90D-04 NBF= 340 NBsUse= 340 1.00D-06 EigRej= -1.00D+00 NBFU= 340 Initial guess from the checkpoint file: "gau.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999858 0.005454 -0.014845 0.005781 Ang= 1.93 deg. ExpMin= 9.98D-02 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 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) = -1646.91138822 A.U. after 15 cycles NFock= 15 Conv=0.95D-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 0.000422402 -0.000400905 -0.001652720 2 1 0.000096749 0.000270066 0.000460309 3 1 0.000292306 0.000168883 -0.000069548 4 1 -0.000071767 0.000241958 -0.000166747 5 8 -0.002233809 0.001157578 0.002962142 6 15 0.000567454 -0.013945304 -0.001886068 7 7 -0.003364597 0.009127032 -0.006116545 8 8 0.006512145 0.005185640 0.005333626 9 8 -0.003397798 0.003671315 -0.000625228 10 6 0.000477358 -0.000266157 -0.000384282 11 1 -0.000119177 0.000103664 -0.000161517 12 1 0.000067654 0.000443139 -0.000078601 13 1 0.000003049 0.000143894 0.000021912 14 16 -0.000919628 -0.004493605 0.001031198 15 6 0.001331687 0.003361770 -0.001936443 16 8 -0.000260255 -0.001463201 0.001532624 17 8 0.000900149 0.000466622 0.001026444 18 6 -0.000448063 -0.001653810 0.000580383 19 6 0.000064490 0.004010670 -0.005569952 20 6 -0.000284588 0.001986205 -0.003323075 21 6 -0.000722248 -0.001283853 0.003604560 22 6 -0.000462006 -0.003209676 -0.000882916 23 1 0.001296553 0.000622324 0.000113173 24 1 -0.000061967 -0.000098961 -0.000026775 25 1 0.000088823 0.000419565 0.000089572 26 6 0.000572564 0.000131437 -0.000374953 27 6 0.000198289 -0.000276141 -0.000154417 28 7 -0.000304277 0.000050046 0.001012448 29 6 0.000942571 -0.004145024 0.005558502 30 1 -0.000018534 -0.000007836 0.000152600 31 1 0.000130544 0.000247032 -0.000121432 32 1 -0.000029526 -0.000157437 0.000102638 33 1 -0.000509705 0.000292412 0.000035321 34 1 -0.000666272 -0.000238556 0.000054825 35 1 -0.000062411 0.000106201 -0.000116984 36 1 -0.000028155 -0.000566988 -0.000024074 ------------------------------------------------------------------- Cartesian Forces: Max 0.013945304 RMS 0.002481011 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011312367 RMS 0.001479709 Search for a local minimum. Step number 13 out of a maximum of 195 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 12 13 DE= -2.02D-03 DEPred=-1.79D-03 R= 1.13D+00 TightC=F SS= 1.41D+00 RLast= 5.45D-01 DXNew= 2.7457D+00 1.6344D+00 Trust test= 1.13D+00 RLast= 5.45D-01 DXMaxT set to 1.63D+00 ITU= 1 1 1 0 0 0 0 0 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00115 0.00231 0.00300 0.00415 0.00570 Eigenvalues --- 0.00773 0.00865 0.01028 0.01206 0.01245 Eigenvalues --- 0.01362 0.01569 0.01716 0.01819 0.02053 Eigenvalues --- 0.02143 0.02393 0.02483 0.03394 0.03520 Eigenvalues --- 0.03749 0.04600 0.05195 0.05785 0.06151 Eigenvalues --- 0.07760 0.07927 0.09140 0.09479 0.09727 Eigenvalues --- 0.09740 0.09766 0.10160 0.10165 0.10622 Eigenvalues --- 0.11766 0.12162 0.12563 0.12903 0.14794 Eigenvalues --- 0.15481 0.15613 0.15941 0.15993 0.15999 Eigenvalues --- 0.16000 0.16001 0.16010 0.16023 0.16071 Eigenvalues --- 0.16238 0.17094 0.19166 0.19495 0.19833 Eigenvalues --- 0.20650 0.20892 0.21642 0.22275 0.22621 Eigenvalues --- 0.23325 0.23950 0.24085 0.24758 0.25188 Eigenvalues --- 0.26354 0.27344 0.30504 0.30829 0.31956 Eigenvalues --- 0.33064 0.33390 0.33518 0.33580 0.33643 Eigenvalues --- 0.33687 0.33721 0.33947 0.34138 0.34367 Eigenvalues --- 0.34736 0.34819 0.34856 0.35161 0.35549 Eigenvalues --- 0.37260 0.37441 0.37549 0.37967 0.41461 Eigenvalues --- 0.41843 0.42981 0.44450 0.48403 0.50493 Eigenvalues --- 0.51865 0.54285 0.56952 0.58965 0.61764 Eigenvalues --- 0.76688 1.11387 RFO step: Lambda=-3.79930209D-03 EMin= 1.15060883D-03 Quartic linear search produced a step of 0.57467. Iteration 1 RMS(Cart)= 0.17879870 RMS(Int)= 0.01389329 Iteration 2 RMS(Cart)= 0.06156597 RMS(Int)= 0.00088319 Iteration 3 RMS(Cart)= 0.00148790 RMS(Int)= 0.00037965 Iteration 4 RMS(Cart)= 0.00000127 RMS(Int)= 0.00037965 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00037965 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04560 0.00052 0.00079 0.00255 0.00334 2.04894 R2 2.04026 -0.00030 0.00003 -0.00144 -0.00141 2.03886 R3 2.04149 0.00028 0.00112 0.00165 0.00277 2.04426 R4 2.68382 -0.00078 0.00092 -0.00305 -0.00214 2.68168 R5 3.07214 0.00246 0.00766 0.01777 0.02542 3.09757 R6 2.98869 0.00227 0.00184 0.01183 0.01367 3.00236 R7 2.75232 -0.00981 0.00833 -0.02122 -0.01289 2.73943 R8 3.04475 -0.00498 0.00502 -0.00712 -0.00211 3.04265 R9 2.86124 -0.00208 0.00679 0.02318 0.02997 2.89121 R10 2.68312 -0.00067 0.00172 -0.00189 -0.00017 2.68295 R11 2.03756 0.00013 0.00044 0.00025 0.00069 2.03826 R12 2.04135 -0.00020 0.00031 -0.00058 -0.00027 2.04107 R13 2.04911 0.00002 0.00059 0.00057 0.00116 2.05027 R14 3.44879 -0.00133 -0.00354 -0.00800 -0.01154 3.43725 R15 2.71199 -0.00212 0.00221 -0.00225 -0.00005 2.71194 R16 2.70703 0.00059 0.00110 0.00056 0.00166 2.70868 R17 2.56056 0.00105 0.00392 0.00592 0.00999 2.57055 R18 2.63876 -0.00252 -0.00508 -0.01219 -0.01713 2.62163 R19 2.75462 -0.00024 0.00189 -0.00274 -0.00086 2.75376 R20 2.03502 -0.00070 0.00077 -0.00202 -0.00126 2.03376 R21 2.77419 -0.00010 -0.00041 0.00185 0.00133 2.77552 R22 2.50030 0.00703 -0.00905 -0.00466 -0.01360 2.48670 R23 2.54043 -0.00310 0.00488 -0.00623 -0.00148 2.53895 R24 2.84944 0.00018 -0.00197 -0.00312 -0.00518 2.84427 R25 2.71416 0.00102 0.00147 0.00464 0.00612 2.72028 R26 2.02990 -0.00010 -0.00005 -0.00011 -0.00017 2.02974 R27 2.03451 0.00014 -0.00011 0.00021 0.00011 2.03462 R28 2.87318 0.00092 -0.00181 -0.00194 -0.00384 2.86934 R29 2.05585 0.00004 0.00026 0.00029 0.00055 2.05639 R30 2.04483 0.00018 -0.00006 -0.00011 -0.00017 2.04466 R31 2.87232 0.00040 0.00172 0.00395 0.00565 2.87798 R32 2.04003 0.00004 0.00024 -0.00002 0.00022 2.04025 R33 2.04106 0.00009 -0.00013 -0.00038 -0.00051 2.04055 R34 2.76503 0.00023 -0.00100 -0.00151 -0.00242 2.76261 R35 1.91426 0.00015 0.00063 0.00071 0.00133 1.91559 R36 1.91984 -0.00004 0.00027 0.00016 0.00043 1.92027 R37 2.02793 0.00026 0.00044 0.00080 0.00124 2.02917 A1 1.91626 0.00017 -0.00158 -0.00092 -0.00250 1.91376 A2 1.91004 0.00004 -0.00261 -0.00304 -0.00567 1.90437 A3 1.86429 -0.00024 0.00328 0.00205 0.00531 1.86960 A4 1.90206 0.00013 -0.00137 -0.00076 -0.00213 1.89993 A5 1.93511 -0.00019 0.00026 -0.00072 -0.00047 1.93464 A6 1.93578 0.00009 0.00203 0.00335 0.00537 1.94115 A7 2.08417 -0.00237 0.00025 -0.00663 -0.00638 2.07780 A8 1.84189 -0.00031 0.00643 0.00789 0.01417 1.85606 A9 1.94056 -0.00166 -0.00484 -0.02138 -0.02629 1.91427 A10 1.73195 0.00022 -0.00381 -0.00034 -0.00438 1.72757 A11 2.08152 -0.00028 -0.00331 -0.01468 -0.01816 2.06336 A12 1.84606 0.00065 0.00722 0.02191 0.02901 1.87507 A13 1.98456 0.00142 -0.00106 0.00985 0.00871 1.99327 A14 2.50020 -0.01131 -0.03373 -0.10938 -0.14310 2.35710 A15 2.09674 0.00057 0.00365 0.01020 0.01385 2.11059 A16 1.92885 -0.00007 0.00229 0.00277 0.00506 1.93391 A17 1.86423 -0.00054 0.00234 -0.00124 0.00109 1.86532 A18 1.93044 -0.00011 -0.00050 -0.00148 -0.00198 1.92846 A19 1.91881 0.00034 -0.00164 0.00057 -0.00108 1.91774 A20 1.90772 0.00014 -0.00135 -0.00064 -0.00199 1.90573 A21 1.91346 0.00023 -0.00109 0.00002 -0.00107 1.91239 A22 1.81042 -0.00105 -0.00540 0.01039 0.00499 1.81541 A23 1.97564 -0.00046 -0.00373 -0.01417 -0.01789 1.95776 A24 2.01736 0.00195 -0.00523 0.00567 0.00045 2.01781 A25 1.76878 0.00052 0.00550 0.00048 0.00597 1.77476 A26 1.77848 -0.00179 0.00310 -0.01068 -0.00761 1.77087 A27 2.05865 0.00012 0.00676 0.00866 0.01538 2.07403 A28 2.10891 -0.00180 -0.02175 -0.03180 -0.05438 2.05453 A29 2.10922 0.00178 0.01938 0.02806 0.04629 2.15552 A30 2.06504 0.00002 0.00305 0.00365 0.00629 2.07133 A31 2.09758 -0.00023 -0.00095 -0.00234 -0.00307 2.09450 A32 2.10698 0.00009 -0.00373 -0.00249 -0.00641 2.10057 A33 2.07830 0.00014 0.00451 0.00535 0.00970 2.08800 A34 2.09607 -0.00038 -0.00119 -0.00123 -0.00251 2.09356 A35 2.05498 0.00043 -0.00044 -0.00145 -0.00184 2.05314 A36 2.13197 -0.00005 0.00155 0.00249 0.00358 2.13555 A37 2.05958 0.00026 0.00036 0.00038 0.00079 2.06037 A38 2.05353 -0.00019 -0.00207 -0.00369 -0.00621 2.04731 A39 2.16986 -0.00007 0.00169 0.00314 0.00519 2.17505 A40 2.09295 0.00055 0.00043 0.00181 0.00214 2.09510 A41 2.11820 -0.00025 -0.00039 -0.00174 -0.00211 2.11609 A42 2.07198 -0.00030 0.00002 -0.00003 0.00002 2.07199 A43 2.15492 -0.00023 -0.00161 -0.00256 -0.00396 2.15095 A44 2.03807 0.00053 -0.00070 0.00180 0.00097 2.03904 A45 2.09016 -0.00030 0.00236 0.00081 0.00303 2.09319 A46 1.94129 0.00041 -0.00035 -0.00412 -0.00503 1.93626 A47 1.91150 0.00016 0.00131 0.00376 0.00518 1.91668 A48 1.93152 -0.00042 0.00031 0.00058 0.00110 1.93261 A49 1.92111 -0.00028 -0.00017 0.00101 0.00095 1.92205 A50 1.89216 0.00009 -0.00182 -0.00156 -0.00317 1.88899 A51 1.86469 0.00000 0.00074 0.00048 0.00114 1.86582 A52 1.89653 0.00115 -0.00018 0.00375 0.00298 1.89951 A53 1.96593 -0.00005 -0.00335 -0.00260 -0.00580 1.96013 A54 1.96292 -0.00051 0.00257 -0.00062 0.00208 1.96501 A55 1.86638 -0.00072 0.00078 -0.00017 0.00088 1.86726 A56 1.84924 -0.00006 0.00012 0.00032 0.00055 1.84979 A57 1.91643 0.00018 0.00018 -0.00039 -0.00030 1.91613 A58 1.98797 -0.00026 0.00542 0.00545 0.01042 1.99839 A59 1.91603 -0.00013 -0.00224 -0.00643 -0.00849 1.90754 A60 1.90894 0.00031 -0.00092 0.00319 0.00236 1.91130 A61 1.90603 0.00033 -0.00111 0.00021 -0.00073 1.90530 A62 1.90334 -0.00022 -0.00132 -0.00380 -0.00500 1.89834 A63 1.83525 -0.00001 -0.00028 0.00103 0.00069 1.83594 A64 2.11417 -0.00080 0.00221 0.00255 0.00397 2.11815 A65 2.16990 0.00055 -0.00210 -0.00304 -0.00547 2.16442 A66 1.99894 0.00025 0.00050 0.00107 0.00124 2.00018 D1 3.14020 -0.00010 -0.00588 -0.01820 -0.02408 3.11612 D2 1.05289 -0.00005 -0.00611 -0.01793 -0.02404 1.02885 D3 -1.06281 -0.00014 -0.00592 -0.01875 -0.02467 -1.08748 D4 2.04921 -0.00162 -0.04531 -0.10577 -0.15107 1.89814 D5 -0.23159 0.00013 -0.04253 -0.07793 -0.12038 -0.35197 D6 -2.32584 -0.00093 -0.03716 -0.08027 -0.11752 -2.44336 D7 1.18418 0.00288 0.01784 0.08555 0.10352 1.28770 D8 -2.90249 0.00012 0.01449 0.05234 0.06698 -2.83551 D9 -0.64091 0.00251 0.01718 0.07515 0.09206 -0.54885 D10 1.69022 0.00001 0.01193 0.02296 0.03483 1.72505 D11 -2.68817 -0.00006 0.01944 0.03723 0.05654 -2.63162 D12 -0.37130 0.00123 0.02032 0.04404 0.06453 -0.30677 D13 -0.89534 0.00117 -0.10694 0.04277 -0.06419 -0.95953 D14 -2.79713 0.00132 -0.10888 0.04239 -0.06648 -2.86361 D15 1.03550 -0.00074 -0.10888 0.03880 -0.07006 0.96545 D16 0.88046 -0.00004 -0.02394 -0.01560 -0.03955 0.84091 D17 2.96730 0.00001 -0.02324 -0.01410 -0.03734 2.92996 D18 -1.23460 -0.00009 -0.02343 -0.01565 -0.03908 -1.27369 D19 1.05666 0.00094 0.06233 0.18261 0.24509 1.30175 D20 -2.08138 0.00114 0.09503 0.21220 0.30707 -1.77431 D21 3.10833 0.00026 0.05848 0.17104 0.22966 -2.94520 D22 -0.02971 0.00047 0.09119 0.20063 0.29164 0.26193 D23 -1.04447 -0.00007 0.06891 0.17669 0.24578 -0.79869 D24 2.10068 0.00013 0.10161 0.20628 0.30776 2.40844 D25 -3.11872 0.00035 0.02680 0.04193 0.06646 -3.05226 D26 -0.00501 0.00066 0.01625 0.06389 0.07831 0.07330 D27 0.01941 0.00015 -0.00560 0.01312 0.00764 0.02705 D28 3.13312 0.00046 -0.01614 0.03508 0.01949 -3.13058 D29 3.13390 -0.00026 -0.02598 -0.03052 -0.05884 3.07507 D30 0.00209 -0.00022 -0.03057 -0.03701 -0.06953 -0.06744 D31 -0.00422 -0.00006 0.00514 -0.00158 0.00383 -0.00040 D32 -3.13603 -0.00001 0.00055 -0.00807 -0.00686 3.14029 D33 -0.01931 -0.00020 0.00392 -0.01837 -0.01480 -0.03412 D34 3.10288 -0.00029 -0.01184 -0.02897 -0.04085 3.06203 D35 -3.13348 -0.00051 0.01434 -0.03985 -0.02631 3.12339 D36 -0.01129 -0.00060 -0.00142 -0.05045 -0.05236 -0.06365 D37 0.00270 0.00016 -0.00126 0.01143 0.01036 0.01307 D38 -3.11762 0.00023 -0.00003 0.01980 0.01991 -3.09771 D39 -3.11861 0.00025 0.01520 0.02256 0.03775 -3.08086 D40 0.04426 0.00032 0.01643 0.03093 0.04729 0.09155 D41 -3.12441 0.00006 0.02070 0.01687 0.03744 -3.08697 D42 0.03858 -0.00058 0.00042 -0.01800 -0.01760 0.02099 D43 -0.00265 -0.00004 0.00462 0.00599 0.01065 0.00801 D44 -3.12284 -0.00068 -0.01567 -0.02887 -0.04439 3.11596 D45 0.01226 -0.00006 0.00064 -0.00005 0.00078 0.01304 D46 -3.14063 -0.00004 0.00536 0.00407 0.00920 -3.13143 D47 3.13104 -0.00014 -0.00072 -0.00913 -0.00968 3.12135 D48 -0.02186 -0.00012 0.00400 -0.00501 -0.00126 -0.02312 D49 -0.53329 -0.00002 -0.01959 -0.03585 -0.05530 -0.58859 D50 1.59414 0.00001 -0.01914 -0.03475 -0.05393 1.54021 D51 -2.63775 -0.00013 -0.01726 -0.03152 -0.04870 -2.68644 D52 2.63105 0.00006 -0.01826 -0.02685 -0.04500 2.58605 D53 -1.52471 0.00009 -0.01781 -0.02575 -0.04362 -1.56833 D54 0.52659 -0.00005 -0.01593 -0.02252 -0.03839 0.48820 D55 -0.01248 0.00001 -0.00261 -0.00525 -0.00830 -0.02077 D56 3.11906 -0.00004 0.00208 0.00143 0.00270 3.12175 D57 3.14012 -0.00001 -0.00720 -0.00924 -0.01649 3.12363 D58 -0.01153 -0.00005 -0.00250 -0.00256 -0.00550 -0.01703 D59 0.94191 0.00049 0.00185 0.00864 0.01029 0.95220 D60 3.00654 0.00032 0.00066 0.00930 0.00980 3.01633 D61 -1.09971 0.00012 0.00030 0.00622 0.00646 -1.09325 D62 -1.17993 0.00020 0.00054 0.00595 0.00646 -1.17347 D63 0.88470 0.00003 -0.00065 0.00662 0.00597 0.89067 D64 3.06163 -0.00017 -0.00101 0.00354 0.00264 3.06427 D65 3.06940 0.00029 0.00079 0.00572 0.00640 3.07580 D66 -1.14916 0.00013 -0.00039 0.00638 0.00591 -1.14325 D67 1.02778 -0.00007 -0.00075 0.00330 0.00258 1.03035 D68 -0.92391 0.00026 0.01743 0.02553 0.04299 -0.88092 D69 -3.06729 0.00010 0.01670 0.02625 0.04301 -3.02428 D70 1.21064 0.00002 0.01880 0.02679 0.04558 1.25622 D71 -3.05043 0.00008 0.02108 0.02662 0.04773 -3.00270 D72 1.08937 -0.00007 0.02036 0.02733 0.04776 1.13712 D73 -0.91588 -0.00016 0.02245 0.02787 0.05032 -0.86556 D74 1.18915 0.00024 0.02044 0.02700 0.04738 1.23654 D75 -0.95423 0.00009 0.01971 0.02771 0.04741 -0.90682 D76 -2.95948 0.00000 0.02181 0.02825 0.04997 -2.90951 D77 0.46286 -0.00060 -0.02073 -0.03495 -0.05584 0.40701 D78 -2.69817 -0.00002 -0.00241 -0.00335 -0.00575 -2.70391 D79 2.61170 -0.00071 -0.02066 -0.03931 -0.06012 2.55158 D80 -0.54932 -0.00012 -0.00234 -0.00771 -0.01002 -0.55934 D81 -1.67477 -0.00066 -0.02231 -0.04002 -0.06238 -1.73715 D82 1.44740 -0.00007 -0.00398 -0.00842 -0.01228 1.43511 Item Value Threshold Converged? Maximum Force 0.011312 0.000450 NO RMS Force 0.001480 0.000300 NO Maximum Displacement 0.774674 0.001800 NO RMS Displacement 0.216873 0.001200 NO Predicted change in Energy=-3.026532D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.613739 0.738243 0.340057 2 1 0 1.441803 1.339448 1.225830 3 1 0 0.975736 -0.131534 0.362450 4 1 0 1.375400 1.324206 -0.537484 5 8 0 2.981840 0.361407 0.350034 6 15 0 3.553016 -0.594027 -0.853194 7 7 0 4.483178 0.327831 -1.752746 8 8 0 2.450965 -1.286435 -1.491573 9 8 0 4.515489 -1.546707 0.017707 10 6 0 4.086716 -2.835634 0.430657 11 1 0 3.660265 -3.380790 -0.396580 12 1 0 4.959795 -3.352980 0.800358 13 1 0 3.349506 -2.755054 1.222590 14 16 0 5.876919 0.939469 -1.597249 15 6 0 5.779509 1.866203 -0.035160 16 8 0 6.115764 1.990736 -2.544509 17 8 0 6.932320 0.012163 -1.313008 18 6 0 5.789641 1.154771 1.124201 19 6 0 5.601769 1.835742 2.398759 20 6 0 5.444492 3.295612 2.434002 21 6 0 5.464751 3.961603 1.267305 22 6 0 5.620709 3.242857 0.029861 23 1 0 5.921216 0.086783 1.105793 24 1 0 5.363602 5.030404 1.234110 25 1 0 5.618332 3.776437 -0.905295 26 6 0 5.312304 3.943304 3.786190 27 6 0 4.571267 3.036118 4.752310 28 7 0 5.272984 1.685116 4.794654 29 6 0 5.528030 1.093072 3.482551 30 1 0 6.298668 4.182357 4.178763 31 1 0 4.768481 4.875799 3.712677 32 1 0 4.571453 3.423353 5.760132 33 1 0 4.723204 1.039395 5.349941 34 1 0 5.616288 0.022917 3.484516 35 1 0 3.557907 2.835140 4.438134 36 1 0 6.155940 1.776672 5.289216 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084253 0.000000 3 H 1.078917 1.768172 0.000000 4 H 1.081775 1.764630 1.757496 0.000000 5 O 1.419086 2.023683 2.065817 2.072516 0.000000 6 P 2.638103 3.538062 2.886878 2.919127 1.639163 7 N 3.575184 4.375528 4.121556 3.482515 2.583956 8 O 2.855720 3.911259 2.635811 2.980365 2.527594 9 O 3.707433 4.386000 3.827717 4.290751 2.470510 10 C 4.347001 5.005913 4.122500 5.058933 3.383537 11 H 4.658040 5.462090 4.282580 5.232347 3.875788 12 H 5.305287 5.880150 5.142198 6.042663 4.232230 13 H 3.999359 4.517110 3.641082 4.861617 3.257124 14 S 4.687040 5.272571 5.386006 4.640560 3.536602 15 C 4.332057 4.547885 5.217785 4.465677 3.199959 16 O 5.491602 6.040326 6.274897 5.190710 4.566681 17 O 5.616682 6.192993 6.189403 5.762140 4.300462 18 C 4.269254 4.352944 5.040687 4.719685 3.018692 19 C 4.620296 4.350561 5.423736 5.171594 3.637989 20 C 5.059585 4.616034 6.000536 5.410515 4.360863 21 C 5.106871 4.802241 6.141969 5.189982 4.468517 22 C 4.735517 4.745162 5.750905 4.693160 3.920318 23 H 4.423247 4.652818 5.005796 4.989592 3.047380 24 H 5.769181 5.385511 6.830722 5.725400 5.315441 25 H 5.178638 5.284317 6.199444 4.914386 4.493258 26 C 5.985619 5.321305 6.865284 6.407265 5.483449 27 C 5.787502 5.010817 6.498672 6.412966 5.390768 28 N 5.842095 5.247278 6.435137 6.614613 5.172638 29 C 5.032181 4.674478 5.653147 5.784328 4.102570 30 H 6.967506 6.355397 7.842672 7.392603 6.345090 31 H 6.200511 5.454995 7.119152 6.495435 5.905860 32 H 6.733134 5.890438 7.396038 7.367573 6.416505 33 H 5.904101 5.278818 6.347414 6.778694 5.337704 34 H 5.140011 4.925570 5.595166 5.987902 4.108512 35 H 4.997100 4.127213 5.663918 5.639418 4.812875 36 H 6.797359 6.239018 7.399242 7.550412 6.039321 6 7 8 9 10 6 P 0.000000 7 N 1.588779 0.000000 8 O 1.449646 2.608440 0.000000 9 O 1.610100 2.578651 2.570589 0.000000 10 C 2.637785 3.864187 2.961530 1.419756 0.000000 11 H 2.825959 4.033639 2.654757 2.065648 1.078599 12 H 3.510710 4.504872 3.977157 2.018062 1.080089 13 H 3.003387 4.431931 3.214171 2.066727 1.084956 14 S 2.881970 1.529965 4.086927 3.262306 4.644204 15 C 3.417482 2.645215 4.810350 3.639848 5.018945 16 O 4.013629 2.461194 5.027850 4.651809 6.021834 17 O 3.463898 2.508249 4.669131 3.168903 4.387229 18 C 3.459895 3.266113 4.893721 3.185242 4.393664 19 C 4.547127 4.556318 5.900020 4.276724 5.290610 20 C 5.432552 5.221178 6.735465 5.490863 6.591594 21 C 5.376338 4.825815 6.651031 5.727484 6.985799 22 C 4.447113 3.601255 5.733805 4.915443 6.281865 23 H 3.147936 3.208941 4.546942 2.414185 3.515924 24 H 6.266521 5.640093 7.470961 6.742204 8.009402 25 H 4.834170 3.728220 6.000717 5.513987 6.917376 26 C 6.723567 6.666251 7.961923 6.706459 7.662615 27 C 6.755476 7.046866 7.884555 6.589526 7.306773 28 N 6.328583 6.733087 7.504035 5.817018 6.394441 29 C 5.054272 5.393111 6.314451 4.472003 5.179399 30 H 7.461436 7.303161 8.767280 7.301800 8.257918 31 H 7.227968 7.115916 8.392153 7.413865 8.408487 32 H 7.804655 8.126093 8.903134 7.594739 8.234876 33 H 6.520452 7.142276 7.574884 5.929906 6.294468 34 H 4.842875 5.367106 6.041120 3.961595 4.453870 35 H 6.305344 6.743124 7.305760 6.297438 6.963992 36 H 7.079874 7.381497 8.311952 6.443968 7.011465 11 12 13 14 15 11 H 0.000000 12 H 1.766978 0.000000 13 H 1.763470 1.768848 0.000000 14 S 5.001979 5.001475 5.290444 0.000000 15 C 5.670340 5.348822 5.370555 1.818914 0.000000 16 O 6.284613 6.409344 6.660761 1.435099 2.534838 17 O 4.801907 4.436367 5.188766 1.433374 2.529691 18 C 5.236251 4.594925 4.609844 2.731348 1.360278 19 C 6.228608 5.467161 5.247043 4.104521 2.440590 20 C 7.467931 6.863490 6.516674 4.689284 2.872665 21 C 7.741796 7.346846 7.041998 4.184358 2.487205 22 C 6.920830 6.673495 6.523488 2.831736 1.387307 23 H 4.403758 3.584633 3.834498 2.834691 2.118535 24 H 8.735485 8.404304 8.041770 5.001584 3.434559 25 H 7.437655 7.360129 7.234351 2.931562 2.105256 26 C 8.594600 7.891465 7.435901 6.190576 4.374397 27 C 8.277541 7.522596 6.891247 6.813043 5.074290 28 N 7.430556 6.436994 6.014525 6.463525 4.859677 29 C 6.208997 5.223450 4.966031 5.094084 3.610439 30 H 9.224755 8.365853 8.097171 6.637508 4.836449 31 H 9.288993 8.731037 8.151315 6.702138 4.911836 32 H 9.221265 8.406477 7.762419 7.874324 6.121236 33 H 7.327372 6.328320 5.772341 7.043046 5.549659 34 H 5.520340 4.362610 4.239308 5.170332 3.976489 35 H 7.875451 7.313791 6.452397 6.737748 5.087703 36 H 8.071931 6.920544 6.704480 6.942778 5.338417 16 17 18 19 20 16 O 0.000000 17 O 2.469435 0.000000 18 C 3.776854 2.924253 0.000000 19 C 4.972334 4.344309 1.457229 0.000000 20 C 5.190267 5.199496 2.533359 1.468741 0.000000 21 C 4.340284 4.940633 2.829194 2.412105 1.343553 22 C 2.905214 3.736444 2.363519 2.755360 2.411167 23 H 4.121600 2.622689 1.076219 2.198332 3.505422 24 H 4.907473 5.842212 3.900529 3.408665 2.110874 25 H 2.474507 4.007812 3.319839 3.831885 3.378212 26 C 6.673516 6.639288 3.884579 2.539798 1.505122 27 C 7.531391 7.176835 4.264631 2.835849 2.490865 28 N 7.393713 6.546427 3.744386 2.423035 2.862829 29 C 6.121820 5.112513 2.373618 1.315904 2.440823 30 H 7.073827 6.924708 4.330789 3.026662 2.135445 31 H 7.020765 7.320838 4.646400 3.415069 2.142194 32 H 8.567634 8.199953 5.303047 3.857575 3.441171 33 H 8.072584 7.094385 4.359757 3.180491 3.756791 34 H 6.361676 4.974766 2.623401 2.113152 3.441457 35 H 7.484181 7.240961 4.334332 3.055359 2.790660 36 H 7.836752 6.877908 4.227090 2.943694 3.311433 21 22 23 24 25 21 C 0.000000 22 C 1.439509 0.000000 23 H 3.904955 3.347945 0.000000 24 H 1.074090 2.170632 4.976624 0.000000 25 H 2.185879 1.076676 4.213046 2.492865 0.000000 26 C 2.523560 3.833503 4.735827 2.774442 4.704416 27 C 3.714848 4.842065 4.880371 4.121008 5.801113 28 N 4.202542 5.025009 4.072170 4.886373 6.081308 29 C 3.624885 4.068321 2.610784 4.537082 5.144104 30 H 3.036566 4.307630 5.134134 3.203828 5.145413 31 H 2.701923 4.117757 5.573089 2.553697 4.822501 32 H 4.612286 5.828338 5.883658 4.867750 6.756371 33 H 5.075146 5.827866 4.511707 5.768738 6.886265 34 H 4.522415 4.722571 2.399038 5.495735 5.775756 35 H 3.867703 4.884082 4.923738 4.283164 5.803760 36 H 4.628977 5.486072 4.517947 5.259131 6.531466 26 27 28 29 30 26 C 0.000000 27 C 1.518391 0.000000 28 N 2.473451 1.522959 0.000000 29 C 2.874467 2.510599 1.461909 0.000000 30 H 1.088197 2.150984 2.769036 3.259183 0.000000 31 H 1.081987 2.122300 3.406707 3.865087 1.743436 32 H 2.171556 1.079656 2.108497 3.395972 2.461724 33 H 3.350380 2.089773 1.013685 2.034151 3.705665 34 H 3.943710 3.432018 2.144114 1.073790 4.271833 35 H 2.175079 1.079814 2.095507 2.798094 3.064969 36 H 2.768592 2.094196 1.016162 2.031161 2.653450 31 32 33 34 35 31 H 0.000000 32 H 2.518033 0.000000 33 H 4.171413 2.423745 0.000000 34 H 4.931663 4.222923 2.304482 0.000000 35 H 2.481142 1.766620 2.326803 3.613160 0.000000 36 H 3.743676 2.333221 1.612450 2.573679 2.931633 36 36 H 0.000000 Stoichiometry C11H16N2O5PS(1+) Framework group C1[X(C11H16N2O5PS)] Deg. of freedom 102 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 0.901110 -1.861037 -2.412840 2 1 0 -0.122097 -2.100441 -2.679930 3 1 0 1.497368 -2.760208 -2.418260 4 1 0 1.304565 -1.169562 -3.140386 5 8 0 0.870358 -1.283275 -1.117059 6 15 0 2.281067 -0.841033 -0.409119 7 7 0 2.302941 0.747595 -0.409879 8 8 0 3.383406 -1.542093 -1.037479 9 8 0 1.967385 -1.318423 1.096246 10 6 0 2.457372 -2.557764 1.585789 11 1 0 3.506653 -2.669939 1.362627 12 1 0 2.307806 -2.553544 2.655464 13 1 0 1.908806 -3.383736 1.145363 14 16 0 1.581074 1.840841 0.380383 15 6 0 -0.182470 1.461224 0.147464 16 8 0 1.687729 3.125333 -0.250659 17 8 0 1.704271 1.758725 1.806090 18 6 0 -0.698161 0.405268 0.832575 19 6 0 -2.074658 -0.012445 0.599576 20 6 0 -2.917797 0.733811 -0.343513 21 6 0 -2.375364 1.785000 -0.980618 22 6 0 -1.001055 2.141124 -0.742633 23 1 0 -0.090134 -0.135042 1.537285 24 1 0 -2.948054 2.372337 -1.673966 25 1 0 -0.562864 2.972603 -1.267857 26 6 0 -4.346774 0.286194 -0.495356 27 6 0 -4.463424 -1.219499 -0.337898 28 7 0 -3.840631 -1.624518 0.991573 29 6 0 -2.497323 -1.094157 1.218330 30 1 0 -4.971084 0.789097 0.240509 31 1 0 -4.730876 0.555340 -1.470405 32 1 0 -5.490688 -1.551203 -0.319036 33 1 0 -3.814168 -2.635887 1.054748 34 1 0 -1.896682 -1.672535 1.894891 35 1 0 -3.918869 -1.759420 -1.098123 36 1 0 -4.442973 -1.325792 1.753499 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4335020 0.2256929 0.1856384 Standard basis: 6-31G(d) (6D, 7F) There are 340 symmetry adapted cartesian basis functions of A symmetry. There are 340 symmetry adapted basis functions of A symmetry. 340 basis functions, 672 primitive gaussians, 340 cartesian basis functions 83 alpha electrons 83 beta electrons nuclear repulsion energy 2083.9166267128 Hartrees. NAtoms= 36 NActive= 36 NUniq= 36 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= 340 RedAO= T EigKep= 3.95D-04 NBF= 340 NBsUse= 340 1.00D-06 EigRej= -1.00D+00 NBFU= 340 Initial guess from the checkpoint file: "gau.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999576 -0.005787 0.002911 0.028375 Ang= -3.34 deg. ExpMin= 9.98D-02 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 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) = -1646.91324510 A.U. after 17 cycles NFock= 17 Conv=0.43D-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 -0.000399495 0.000051632 -0.001222913 2 1 0.001028571 -0.000322681 -0.000212782 3 1 0.000303394 -0.000287098 -0.000140151 4 1 0.000725141 -0.000051830 -0.000145275 5 8 0.004946400 -0.001598981 -0.000787349 6 15 -0.007849955 -0.005603666 0.008315138 7 7 0.005247059 0.008880588 -0.000710638 8 8 0.000780978 -0.002687947 -0.001332018 9 8 -0.001155929 0.005067163 -0.001418689 10 6 -0.001660007 -0.000672932 0.000053215 11 1 0.000149173 0.000697605 -0.000278525 12 1 0.000468510 0.000469333 -0.000402095 13 1 0.000250809 0.000385982 -0.000627269 14 16 -0.002967070 0.002727836 -0.005709052 15 6 -0.001953091 -0.010196601 0.004071122 16 8 0.000059340 -0.003406311 0.002011495 17 8 0.001040639 0.000440982 0.000537027 18 6 0.002609982 0.004489833 0.000924483 19 6 -0.000174897 0.009423119 -0.013514667 20 6 0.001655240 0.000647837 -0.004239881 21 6 0.000430035 -0.001179011 0.001973671 22 6 -0.000233057 0.000921446 -0.001513453 23 1 -0.000725576 0.000232275 -0.000536136 24 1 -0.000418537 -0.000118740 -0.000309283 25 1 -0.000020835 0.001250318 0.000328625 26 6 -0.000341284 0.001410399 -0.000474399 27 6 0.000895413 -0.000895465 0.000607739 28 7 0.000065027 0.000538282 0.003072626 29 6 -0.003650777 -0.010013775 0.011189229 30 1 -0.000152341 -0.000206882 -0.000269447 31 1 0.000256107 0.000486903 -0.000138764 32 1 -0.000169581 -0.001053283 0.000389377 33 1 0.000313679 0.000112235 -0.000276728 34 1 0.001171298 0.000314174 0.001107560 35 1 -0.000070872 -0.000092488 -0.000564653 36 1 -0.000453489 -0.000160251 0.000242858 ------------------------------------------------------------------- Cartesian Forces: Max 0.013514667 RMS 0.003226617 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016285473 RMS 0.001943905 Search for a local minimum. Step number 14 out of a maximum of 195 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 13 14 DE= -1.86D-03 DEPred=-3.03D-03 R= 6.14D-01 TightC=F SS= 1.41D+00 RLast= 8.13D-01 DXNew= 2.7487D+00 2.4385D+00 Trust test= 6.14D-01 RLast= 8.13D-01 DXMaxT set to 2.44D+00 ITU= 1 1 1 1 0 0 0 0 0 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00189 0.00231 0.00300 0.00477 0.00573 Eigenvalues --- 0.00771 0.00880 0.01028 0.01219 0.01243 Eigenvalues --- 0.01364 0.01550 0.01720 0.01837 0.02068 Eigenvalues --- 0.02145 0.02395 0.02472 0.03401 0.03587 Eigenvalues --- 0.03762 0.04598 0.05191 0.05789 0.06119 Eigenvalues --- 0.07730 0.07943 0.09059 0.09149 0.09695 Eigenvalues --- 0.09746 0.09824 0.10119 0.10155 0.10633 Eigenvalues --- 0.11889 0.12203 0.12679 0.13311 0.14842 Eigenvalues --- 0.15062 0.15658 0.15940 0.15988 0.15998 Eigenvalues --- 0.16000 0.16001 0.16007 0.16046 0.16096 Eigenvalues --- 0.16214 0.17494 0.19214 0.19421 0.19899 Eigenvalues --- 0.20540 0.21305 0.21730 0.22506 0.23309 Eigenvalues --- 0.23835 0.23920 0.24183 0.24854 0.25177 Eigenvalues --- 0.26681 0.27717 0.30505 0.30820 0.31988 Eigenvalues --- 0.33262 0.33414 0.33529 0.33580 0.33680 Eigenvalues --- 0.33718 0.33920 0.34055 0.34262 0.34399 Eigenvalues --- 0.34740 0.34824 0.34865 0.35181 0.35713 Eigenvalues --- 0.37255 0.37454 0.37601 0.37967 0.41028 Eigenvalues --- 0.41845 0.42978 0.44450 0.48177 0.50374 Eigenvalues --- 0.51845 0.54356 0.57169 0.58856 0.65051 Eigenvalues --- 0.71123 1.07852 RFO step: Lambda=-2.19932524D-03 EMin= 1.89192052D-03 Quartic linear search produced a step of -0.11707. Iteration 1 RMS(Cart)= 0.16996352 RMS(Int)= 0.00558381 Iteration 2 RMS(Cart)= 0.01600486 RMS(Int)= 0.00005882 Iteration 3 RMS(Cart)= 0.00012837 RMS(Int)= 0.00004698 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00004698 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04894 -0.00052 -0.00039 0.00049 0.00010 2.04904 R2 2.03886 0.00005 0.00016 -0.00022 -0.00005 2.03881 R3 2.04426 -0.00007 -0.00032 0.00128 0.00096 2.04522 R4 2.68168 -0.00175 0.00025 -0.00443 -0.00418 2.67751 R5 3.09757 -0.00543 -0.00298 -0.00056 -0.00354 3.09403 R6 3.00236 0.00507 -0.00160 0.01547 0.01387 3.01623 R7 2.73943 0.00128 0.00151 0.00096 0.00247 2.74190 R8 3.04265 -0.00613 0.00025 -0.01418 -0.01393 3.02872 R9 2.89121 -0.00442 -0.00351 -0.00682 -0.01033 2.88088 R10 2.68295 -0.00092 0.00002 -0.00199 -0.00197 2.68098 R11 2.03826 -0.00020 -0.00008 0.00021 0.00013 2.03839 R12 2.04107 0.00002 0.00003 -0.00010 -0.00007 2.04101 R13 2.05027 -0.00060 -0.00014 -0.00036 -0.00050 2.04977 R14 3.43725 -0.00025 0.00135 -0.00472 -0.00337 3.43388 R15 2.71194 -0.00381 0.00001 -0.00449 -0.00449 2.70746 R16 2.70868 0.00059 -0.00019 0.00218 0.00198 2.71067 R17 2.57055 -0.00187 -0.00117 0.00323 0.00203 2.57259 R18 2.62163 0.00188 0.00201 -0.00402 -0.00202 2.61961 R19 2.75376 -0.00023 0.00010 -0.00139 -0.00130 2.75246 R20 2.03376 -0.00031 0.00015 -0.00260 -0.00245 2.03131 R21 2.77552 -0.00086 -0.00016 0.00011 -0.00005 2.77547 R22 2.48670 0.01629 0.00159 0.02472 0.02630 2.51300 R23 2.53895 -0.00300 0.00017 -0.00477 -0.00458 2.53437 R24 2.84427 0.00136 0.00061 0.00083 0.00145 2.84572 R25 2.72028 -0.00108 -0.00072 0.00227 0.00157 2.72185 R26 2.02974 -0.00007 0.00002 -0.00020 -0.00018 2.02955 R27 2.03462 0.00033 -0.00001 0.00074 0.00073 2.03535 R28 2.86934 0.00278 0.00045 0.00429 0.00475 2.87409 R29 2.05639 -0.00028 -0.00006 -0.00041 -0.00048 2.05592 R30 2.04466 0.00030 0.00002 0.00076 0.00078 2.04544 R31 2.87798 -0.00035 -0.00066 0.00084 0.00019 2.87817 R32 2.04025 -0.00001 -0.00003 0.00015 0.00012 2.04038 R33 2.04055 0.00025 0.00006 0.00040 0.00046 2.04101 R34 2.76261 0.00093 0.00028 0.00239 0.00266 2.76527 R35 1.91559 -0.00039 -0.00016 -0.00004 -0.00019 1.91540 R36 1.92027 -0.00029 -0.00005 -0.00035 -0.00040 1.91987 R37 2.02917 -0.00021 -0.00015 0.00024 0.00010 2.02926 A1 1.91376 0.00082 0.00029 0.00271 0.00301 1.91676 A2 1.90437 0.00074 0.00066 0.00027 0.00093 1.90530 A3 1.86960 -0.00119 -0.00062 -0.00248 -0.00311 1.86649 A4 1.89993 0.00061 0.00025 0.00205 0.00229 1.90222 A5 1.93464 -0.00013 0.00005 -0.00077 -0.00072 1.93392 A6 1.94115 -0.00083 -0.00063 -0.00176 -0.00239 1.93876 A7 2.07780 -0.00335 0.00075 -0.01451 -0.01376 2.06403 A8 1.85606 -0.00278 -0.00166 -0.00635 -0.00801 1.84806 A9 1.91427 0.00458 0.00308 0.00778 0.01088 1.92514 A10 1.72757 -0.00175 0.00051 -0.00954 -0.00903 1.71854 A11 2.06336 0.00103 0.00213 -0.00122 0.00093 2.06429 A12 1.87507 -0.00151 -0.00340 0.00254 -0.00088 1.87419 A13 1.99327 -0.00020 -0.00102 0.00460 0.00360 1.99687 A14 2.35710 -0.00466 0.01675 -0.06448 -0.04773 2.30937 A15 2.11059 -0.00381 -0.00162 -0.00511 -0.00673 2.10386 A16 1.93391 -0.00097 -0.00059 -0.00249 -0.00308 1.93082 A17 1.86532 -0.00075 -0.00013 -0.00250 -0.00263 1.86269 A18 1.92846 -0.00021 0.00023 -0.00084 -0.00061 1.92785 A19 1.91774 0.00058 0.00013 0.00142 0.00154 1.91928 A20 1.90573 0.00049 0.00023 0.00060 0.00083 1.90656 A21 1.91239 0.00087 0.00013 0.00386 0.00399 1.91637 A22 1.81541 -0.00417 -0.00058 -0.00330 -0.00388 1.81153 A23 1.95776 0.00082 0.00209 -0.00144 0.00061 1.95837 A24 2.01781 0.00162 -0.00005 0.01145 0.01133 2.02914 A25 1.77476 0.00169 -0.00070 -0.00283 -0.00354 1.77122 A26 1.77087 0.00017 0.00089 -0.01510 -0.01420 1.75667 A27 2.07403 -0.00093 -0.00180 0.00500 0.00309 2.07712 A28 2.05453 0.00711 0.00637 0.00597 0.01244 2.06696 A29 2.15552 -0.00619 -0.00542 -0.00513 -0.01042 2.14510 A30 2.07133 -0.00091 -0.00074 -0.00130 -0.00208 2.06925 A31 2.09450 0.00026 0.00036 0.00052 0.00060 2.09510 A32 2.10057 -0.00064 0.00075 -0.00478 -0.00413 2.09644 A33 2.08800 0.00036 -0.00114 0.00381 0.00257 2.09057 A34 2.09356 -0.00008 0.00029 -0.00151 -0.00128 2.09228 A35 2.05314 0.00120 0.00022 0.00129 0.00157 2.05470 A36 2.13555 -0.00112 -0.00042 0.00001 -0.00036 2.13519 A37 2.06037 0.00052 -0.00009 0.00061 0.00046 2.06083 A38 2.04731 -0.00015 0.00073 -0.00345 -0.00270 2.04461 A39 2.17505 -0.00035 -0.00061 0.00304 0.00244 2.17749 A40 2.09510 0.00004 -0.00025 0.00078 0.00048 2.09557 A41 2.11609 0.00026 0.00025 0.00143 0.00166 2.11775 A42 2.07199 -0.00031 -0.00000 -0.00224 -0.00226 2.06974 A43 2.15095 0.00015 0.00046 -0.00023 0.00017 2.15113 A44 2.03904 0.00119 -0.00011 0.00600 0.00592 2.04496 A45 2.09319 -0.00134 -0.00036 -0.00577 -0.00610 2.08709 A46 1.93626 0.00130 0.00059 -0.00137 -0.00077 1.93549 A47 1.91668 -0.00016 -0.00061 0.00064 0.00004 1.91672 A48 1.93261 -0.00087 -0.00013 -0.00038 -0.00052 1.93209 A49 1.92205 -0.00065 -0.00011 0.00064 0.00053 1.92259 A50 1.88899 0.00025 0.00037 0.00055 0.00092 1.88991 A51 1.86582 0.00008 -0.00013 -0.00002 -0.00016 1.86567 A52 1.89951 0.00208 -0.00035 0.00630 0.00600 1.90551 A53 1.96013 0.00040 0.00068 0.00481 0.00550 1.96563 A54 1.96501 -0.00097 -0.00024 -0.00408 -0.00434 1.96067 A55 1.86726 -0.00182 -0.00010 -0.00557 -0.00573 1.86153 A56 1.84979 -0.00010 -0.00006 -0.00267 -0.00274 1.84705 A57 1.91613 0.00036 0.00003 0.00075 0.00078 1.91692 A58 1.99839 -0.00067 -0.00122 -0.00006 -0.00125 1.99714 A59 1.90754 0.00058 0.00099 -0.00228 -0.00131 1.90623 A60 1.91130 -0.00011 -0.00028 0.00212 0.00185 1.91315 A61 1.90530 -0.00002 0.00009 0.00049 0.00057 1.90588 A62 1.89834 0.00048 0.00059 0.00026 0.00083 1.89917 A63 1.83594 -0.00022 -0.00008 -0.00056 -0.00064 1.83530 A64 2.11815 -0.00097 -0.00047 -0.00039 -0.00084 2.11730 A65 2.16442 0.00143 0.00064 0.00163 0.00230 2.16672 A66 2.00018 -0.00044 -0.00014 -0.00105 -0.00117 1.99900 D1 3.11612 0.00009 0.00282 -0.01771 -0.01489 3.10123 D2 1.02885 -0.00009 0.00281 -0.01903 -0.01622 1.01263 D3 -1.08748 -0.00022 0.00289 -0.01991 -0.01702 -1.10450 D4 1.89814 0.00096 0.01769 -0.07963 -0.06198 1.83616 D5 -0.35197 -0.00144 0.01409 -0.07886 -0.06478 -0.41674 D6 -2.44336 -0.00211 0.01376 -0.08227 -0.06846 -2.51182 D7 1.28770 -0.00258 -0.01212 0.03706 0.02494 1.31264 D8 -2.83551 0.00195 -0.00784 0.04128 0.03342 -2.80209 D9 -0.54885 0.00109 -0.01078 0.04932 0.03856 -0.51029 D10 1.72505 0.00330 -0.00408 0.03857 0.03449 1.75954 D11 -2.63162 -0.00083 -0.00662 0.02865 0.02205 -2.60957 D12 -0.30677 -0.00094 -0.00755 0.03319 0.02562 -0.28115 D13 -0.95953 -0.00031 0.00751 -0.18272 -0.17518 -1.13471 D14 -2.86361 -0.00044 0.00778 -0.17717 -0.16935 -3.03296 D15 0.96545 -0.00190 0.00820 -0.19767 -0.18954 0.77591 D16 0.84091 -0.00002 0.00463 -0.01953 -0.01490 0.82601 D17 2.92996 -0.00032 0.00437 -0.02075 -0.01637 2.91359 D18 -1.27369 0.00015 0.00458 -0.01806 -0.01348 -1.28717 D19 1.30175 -0.00000 -0.02869 0.07396 0.04527 1.34702 D20 -1.77431 -0.00004 -0.03595 0.08242 0.04649 -1.72782 D21 -2.94520 0.00005 -0.02689 0.07013 0.04322 -2.90198 D22 0.26193 0.00001 -0.03414 0.07859 0.04444 0.30637 D23 -0.79869 -0.00026 -0.02877 0.06880 0.04002 -0.75867 D24 2.40844 -0.00030 -0.03603 0.07725 0.04124 2.44968 D25 -3.05226 0.00075 -0.00778 0.04287 0.03528 -3.01698 D26 0.07330 -0.00029 -0.00917 0.01048 0.00152 0.07483 D27 0.02705 0.00056 -0.00089 0.03467 0.03376 0.06081 D28 -3.13058 -0.00048 -0.00228 0.00227 0.00001 -3.13057 D29 3.07507 0.00015 0.00689 -0.01912 -0.01200 3.06306 D30 -0.06744 0.00012 0.00814 -0.02355 -0.01523 -0.08267 D31 -0.00040 -0.00017 -0.00045 -0.01085 -0.01130 -0.01169 D32 3.14029 -0.00020 0.00080 -0.01527 -0.01453 3.12576 D33 -0.03412 -0.00071 0.00173 -0.03804 -0.03629 -0.07041 D34 3.06203 -0.00085 0.00478 -0.04295 -0.03818 3.02385 D35 3.12339 0.00033 0.00308 -0.00580 -0.00259 3.12080 D36 -0.06365 0.00019 0.00613 -0.01070 -0.00448 -0.06812 D37 0.01307 0.00041 -0.00121 0.01568 0.01445 0.02751 D38 -3.09771 0.00003 -0.00233 0.00875 0.00642 -3.09129 D39 -3.08086 0.00049 -0.00442 0.02079 0.01637 -3.06449 D40 0.09155 0.00011 -0.00554 0.01386 0.00835 0.09989 D41 -3.08697 -0.00025 -0.00438 0.01275 0.00839 -3.07858 D42 0.02099 0.00036 0.00206 0.01993 0.02202 0.04301 D43 0.00801 -0.00037 -0.00125 0.00768 0.00643 0.01444 D44 3.11596 0.00025 0.00520 0.01487 0.02006 3.13603 D45 0.01304 -0.00002 -0.00009 0.00799 0.00787 0.02091 D46 -3.13143 -0.00037 -0.00108 -0.00526 -0.00634 -3.13778 D47 3.12135 0.00040 0.00113 0.01533 0.01646 3.13782 D48 -0.02312 0.00005 0.00015 0.00208 0.00225 -0.02087 D49 -0.58859 0.00069 0.00647 -0.01819 -0.01172 -0.60031 D50 1.54021 0.00063 0.00631 -0.01785 -0.01154 1.52868 D51 -2.68644 0.00010 0.00570 -0.01772 -0.01202 -2.69846 D52 2.58605 0.00027 0.00527 -0.02555 -0.02030 2.56575 D53 -1.56833 0.00021 0.00511 -0.02522 -0.02011 -1.58844 D54 0.48820 -0.00033 0.00449 -0.02509 -0.02059 0.46761 D55 -0.02077 -0.00011 0.00097 -0.01147 -0.01046 -0.03123 D56 3.12175 -0.00009 -0.00032 -0.00693 -0.00716 3.11459 D57 3.12363 0.00022 0.00193 0.00144 0.00336 3.12699 D58 -0.01703 0.00025 0.00064 0.00599 0.00666 -0.01037 D59 0.95220 0.00089 -0.00120 0.00874 0.00754 0.95974 D60 3.01633 0.00022 -0.00115 0.00884 0.00772 3.02406 D61 -1.09325 0.00026 -0.00076 0.01043 0.00969 -1.08356 D62 -1.17347 0.00066 -0.00076 0.00841 0.00765 -1.16582 D63 0.89067 0.00000 -0.00070 0.00852 0.00783 0.89850 D64 3.06427 0.00004 -0.00031 0.01011 0.00979 3.07407 D65 3.07580 0.00078 -0.00075 0.00777 0.00702 3.08281 D66 -1.14325 0.00012 -0.00069 0.00787 0.00720 -1.13605 D67 1.03035 0.00016 -0.00030 0.00946 0.00916 1.03951 D68 -0.88092 0.00016 -0.00503 0.01370 0.00868 -0.87224 D69 -3.02428 0.00023 -0.00504 0.01485 0.00982 -3.01446 D70 1.25622 0.00023 -0.00534 0.01562 0.01029 1.26651 D71 -3.00270 -0.00043 -0.00559 0.00762 0.00205 -3.00065 D72 1.13712 -0.00036 -0.00559 0.00877 0.00319 1.14031 D73 -0.86556 -0.00036 -0.00589 0.00954 0.00366 -0.86190 D74 1.23654 0.00008 -0.00555 0.01073 0.00520 1.24173 D75 -0.90682 0.00014 -0.00555 0.01188 0.00633 -0.90049 D76 -2.90951 0.00014 -0.00585 0.01265 0.00681 -2.90270 D77 0.40701 -0.00016 0.00654 -0.02285 -0.01628 0.39073 D78 -2.70391 -0.00076 0.00067 -0.02944 -0.02875 -2.73267 D79 2.55158 0.00010 0.00704 -0.02550 -0.01844 2.53314 D80 -0.55934 -0.00050 0.00117 -0.03209 -0.03091 -0.59025 D81 -1.73715 0.00008 0.00730 -0.02576 -0.01845 -1.75559 D82 1.43511 -0.00051 0.00144 -0.03236 -0.03092 1.40420 Item Value Threshold Converged? Maximum Force 0.016285 0.000450 NO RMS Force 0.001944 0.000300 NO Maximum Displacement 0.844154 0.001800 NO RMS Displacement 0.170193 0.001200 NO Predicted change in Energy=-1.330664D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.730362 0.664340 0.572356 2 1 0 1.622651 1.144828 1.538404 3 1 0 1.036947 -0.158449 0.493632 4 1 0 1.514480 1.382706 -0.207824 5 8 0 3.068012 0.205159 0.486453 6 15 0 3.519182 -0.622121 -0.852490 7 7 0 4.405692 0.388769 -1.712606 8 8 0 2.361908 -1.229019 -1.483089 9 8 0 4.519161 -1.665413 -0.159438 10 6 0 4.100521 -2.993317 0.112894 11 1 0 3.614664 -3.422912 -0.749031 12 1 0 4.990140 -3.556460 0.353651 13 1 0 3.416150 -3.010051 0.954268 14 16 0 5.834236 0.895424 -1.549345 15 6 0 5.782113 1.847528 -0.002496 16 8 0 6.159071 1.915604 -2.501402 17 8 0 6.823498 -0.089995 -1.220890 18 6 0 5.777922 1.167848 1.177039 19 6 0 5.580316 1.883398 2.430215 20 6 0 5.474413 3.348286 2.427474 21 6 0 5.532720 3.983157 1.247569 22 6 0 5.668948 3.228801 0.028157 23 1 0 5.874435 0.097282 1.183001 24 1 0 5.464244 5.053139 1.185012 25 1 0 5.689835 3.745030 -0.916899 26 6 0 5.337667 4.029813 3.763334 27 6 0 4.529960 3.175379 4.728061 28 7 0 5.167702 1.795961 4.829063 29 6 0 5.447331 1.162677 3.539854 30 1 0 6.323411 4.232156 4.176842 31 1 0 4.839309 4.984699 3.656471 32 1 0 4.512122 3.582090 5.728093 33 1 0 4.566319 1.189495 5.374855 34 1 0 5.514302 0.091486 3.574448 35 1 0 3.520436 3.008592 4.382279 36 1 0 6.032820 1.858088 5.358087 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084306 0.000000 3 H 1.078889 1.770065 0.000000 4 H 1.082282 1.765673 1.759328 0.000000 5 O 1.416875 2.019566 2.063368 2.069324 0.000000 6 P 2.623937 3.526374 2.861560 2.907534 1.637289 7 N 3.529076 4.345804 4.063911 3.407548 2.580496 8 O 2.865050 3.912937 2.609419 3.027465 2.536641 9 O 3.706842 4.378344 3.850098 4.280360 2.453987 10 C 4.382604 5.029529 4.191291 5.093137 3.381696 11 H 4.690660 5.483131 4.341146 5.272347 3.871453 12 H 5.337522 5.903027 5.214768 6.065544 4.226345 13 H 4.060651 4.562990 3.742248 4.925761 3.267664 14 S 4.625667 5.228178 5.319622 4.549441 3.503275 15 C 4.259939 4.491023 5.175586 4.297780 3.209796 16 O 5.534178 6.123173 6.285545 5.207371 4.626829 17 O 5.452045 6.015589 6.035598 5.601859 4.135917 18 C 4.123337 4.171018 4.970206 4.487868 2.957582 19 C 4.445210 4.123582 5.344314 4.872470 3.592543 20 C 4.966181 4.525676 5.977294 5.146783 4.408807 21 C 5.091993 4.840386 6.159001 5.002677 4.574642 22 C 4.731287 4.795447 5.757218 4.552292 4.014637 23 H 4.227031 4.393328 4.893048 4.753517 2.893584 24 H 5.794720 5.491595 6.873108 5.568905 5.452780 25 H 5.233159 5.415861 6.235071 4.849428 4.623206 26 C 5.875492 5.203345 6.835838 6.115067 5.524243 27 C 5.604727 4.769643 6.422301 6.055557 5.380589 28 N 5.587077 4.880553 6.299112 6.235948 5.079134 29 C 4.782285 4.316747 5.520537 5.436987 3.987638 30 H 6.842349 6.212093 7.796804 7.104258 6.358718 31 H 6.151652 5.438539 7.135368 6.241925 6.002542 32 H 6.544699 5.642941 7.312186 7.004161 6.400305 33 H 5.602004 4.835859 6.172500 6.365325 5.206757 34 H 4.864044 4.516630 5.440643 5.654327 3.941188 35 H 4.818237 3.893948 5.596378 5.266538 4.820932 36 H 6.545182 5.877780 7.258656 7.184758 5.937598 6 7 8 9 10 6 P 0.000000 7 N 1.596120 0.000000 8 O 1.450953 2.616672 0.000000 9 O 1.602728 2.577765 2.568314 0.000000 10 C 2.625355 3.855397 2.946639 1.418715 0.000000 11 H 2.804327 4.010376 2.630856 2.062653 1.078667 12 H 3.496975 4.491751 3.962095 2.015227 1.080054 13 H 2.996197 4.432086 3.197532 2.065194 1.084690 14 S 2.854475 1.524497 4.071205 3.196741 4.570680 15 C 3.455795 2.635714 4.832712 3.736367 5.125900 16 O 4.015966 2.455151 5.034290 4.582335 5.930404 17 O 3.367103 2.513322 4.612149 2.986401 4.197960 18 C 3.524895 3.292420 4.948779 3.376095 4.611006 19 C 4.615415 4.558138 5.946364 4.519559 5.598403 20 C 5.508651 5.200112 6.777309 5.722046 6.889180 21 C 5.447309 4.790872 6.684110 5.908749 7.211787 22 C 4.497403 3.562563 5.752612 5.030958 6.417312 23 H 3.194994 3.259864 4.604885 2.597307 3.720713 24 H 6.335871 5.592233 7.497250 6.916623 8.231320 25 H 4.877283 3.680579 6.011392 5.587228 6.999408 26 C 6.800972 6.641664 8.002214 6.963742 8.011280 27 C 6.825338 7.018749 7.916917 6.879029 7.716023 28 N 6.390992 6.734558 7.540971 6.106296 6.805755 29 C 5.118199 5.410387 6.361605 4.748090 5.552499 30 H 7.531394 7.289367 8.806405 7.539229 8.582796 31 H 7.315046 7.080790 8.435810 7.673829 8.760793 32 H 7.871810 8.097693 8.931481 7.886658 8.656550 33 H 6.569496 7.134359 7.598687 6.227450 6.738036 34 H 4.907904 5.410206 6.104097 4.244868 4.847385 35 H 6.370627 6.692890 7.328171 6.593252 7.388306 36 H 7.144304 7.402779 8.355089 6.719323 7.401484 11 12 13 14 15 11 H 0.000000 12 H 1.767958 0.000000 13 H 1.763828 1.771087 0.000000 14 S 4.920877 4.914587 5.231439 0.000000 15 C 5.747407 5.473313 5.487190 1.817130 0.000000 16 O 6.168028 6.281817 6.612666 1.432724 2.528095 17 O 4.650549 4.225727 4.986789 1.434425 2.514550 18 C 5.428122 4.859800 4.804418 2.740540 1.361355 19 C 6.490633 5.852562 5.550484 4.108219 2.441330 20 C 7.707009 7.225703 6.843628 4.686267 2.872579 21 C 7.906656 7.611788 7.312377 4.177049 2.487121 22 C 7.004955 6.826895 6.697466 2.821432 1.386239 23 H 4.607720 3.849628 3.968754 2.846816 2.115960 24 H 8.888470 8.662628 8.322437 4.990009 3.433243 25 H 7.464175 7.444167 7.368991 2.922515 2.108355 26 C 8.881064 8.324557 7.819384 6.188339 4.375086 27 C 8.624022 8.041448 7.330869 6.804790 5.070429 28 N 7.795107 6.979201 6.417143 6.476058 4.870741 29 C 6.540706 5.712370 5.312497 5.110878 3.623444 30 H 9.497453 8.778209 8.443146 6.645472 4.842140 31 H 9.570587 9.158754 8.558231 6.694219 4.911085 32 H 9.582725 8.948298 8.212606 7.869388 6.120559 33 H 7.725408 6.922154 6.204891 7.045470 5.552213 34 H 5.886602 4.894465 4.570243 5.196339 3.993737 35 H 8.228212 7.841542 6.927208 6.708451 5.068481 36 H 8.428127 7.446401 7.066779 6.977018 5.366453 16 17 18 19 20 16 O 0.000000 17 O 2.470547 0.000000 18 C 3.772976 2.902665 0.000000 19 C 4.965566 4.332476 1.456540 0.000000 20 C 5.178335 5.191567 2.531801 1.468714 0.000000 21 C 4.326878 4.934568 2.826847 2.410375 1.341132 22 C 2.891950 3.729277 2.362061 2.754604 2.410154 23 H 4.118512 2.591232 1.074923 2.198240 3.503963 24 H 4.890456 5.838472 3.897941 3.407530 2.109582 25 H 2.465285 4.010613 3.321777 3.831558 3.374706 26 C 6.662695 6.634983 3.882473 2.538343 1.505889 27 C 7.517059 7.163310 4.265835 2.837704 2.492908 28 N 7.398165 6.549841 3.755552 2.435645 2.876007 29 C 6.129458 5.111528 2.385836 1.329821 2.452552 30 H 7.070528 6.933008 4.322773 3.019862 2.135957 31 H 7.005749 7.312878 4.647250 3.416265 2.142811 32 H 8.556531 8.192377 5.304989 3.860388 3.445977 33 H 8.068428 7.087723 4.369223 3.190705 3.764582 34 H 6.376449 4.974153 2.641140 2.127105 3.453099 35 H 7.452656 7.204649 4.331068 3.052822 2.784723 36 H 7.860714 6.906746 4.245299 2.962741 3.334817 21 22 23 24 25 21 C 0.000000 22 C 1.440339 0.000000 23 H 3.901405 3.343994 0.000000 24 H 1.073994 2.169891 4.972803 0.000000 25 H 2.183188 1.077060 4.213041 2.485974 0.000000 26 C 2.523747 3.834438 4.734030 2.776862 4.702096 27 C 3.711045 4.836243 4.883620 4.117288 5.790974 28 N 4.212382 5.035173 4.083962 4.896555 6.089956 29 C 3.635515 4.080441 2.621497 4.547665 5.156549 30 H 3.044312 4.318174 5.124632 3.219196 5.156055 31 H 2.699391 4.115354 5.574620 2.550164 4.814133 32 H 4.612762 5.826863 5.887075 4.869302 6.750517 33 H 5.076709 5.827670 4.525013 5.769644 6.883256 34 H 4.534293 4.737387 2.418419 5.507260 5.792356 35 H 3.850386 4.860347 4.924675 4.263927 5.773207 36 H 4.654286 5.515379 4.533968 5.286415 6.561527 26 27 28 29 30 26 C 0.000000 27 C 1.520902 0.000000 28 N 2.480879 1.523060 0.000000 29 C 2.877922 2.510851 1.463317 0.000000 30 H 1.087944 2.153389 2.774185 3.254992 0.000000 31 H 1.082400 2.125474 3.413337 3.871840 1.743464 32 H 2.177673 1.079720 2.104352 3.393606 2.471788 33 H 3.355500 2.088876 1.013584 2.035714 3.712196 34 H 3.946809 3.436590 2.144627 1.073840 4.261771 35 H 2.174468 1.080056 2.093699 2.798215 3.065286 36 H 2.782600 2.095418 1.015950 2.032821 2.667580 31 32 33 34 35 31 H 0.000000 32 H 2.523091 0.000000 33 H 4.175038 2.419137 0.000000 34 H 4.940231 4.222188 2.312091 0.000000 35 H 2.484194 1.767358 2.321248 3.624583 0.000000 36 H 3.754419 2.328435 1.611807 2.563418 2.930517 36 36 H 0.000000 Stoichiometry C11H16N2O5PS(1+) Framework group C1[X(C11H16N2O5PS)] Deg. of freedom 102 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 0.737777 -1.951361 -2.218788 2 1 0 -0.284549 -2.298831 -2.317961 3 1 0 1.418348 -2.781763 -2.324893 4 1 0 0.943439 -1.226042 -2.995287 5 8 0 0.852580 -1.367718 -0.932819 6 15 0 2.315456 -0.798099 -0.467800 7 7 0 2.215169 0.792084 -0.561924 8 8 0 3.372756 -1.464917 -1.204504 9 8 0 2.239481 -1.191654 1.083999 10 6 0 2.907365 -2.345695 1.568639 11 1 0 3.920449 -2.381373 1.199980 12 1 0 2.909370 -2.274044 2.646312 13 1 0 2.383287 -3.244207 1.261116 14 16 0 1.534300 1.831594 0.321212 15 6 0 -0.234452 1.449726 0.154912 16 8 0 1.596555 3.146653 -0.243979 17 8 0 1.707684 1.673698 1.736338 18 6 0 -0.735270 0.386382 0.841767 19 6 0 -2.107513 -0.046636 0.616037 20 6 0 -2.977140 0.718767 -0.286753 21 6 0 -2.458147 1.789135 -0.906102 22 6 0 -1.077915 2.144460 -0.698068 23 1 0 -0.106099 -0.163920 1.517616 24 1 0 -3.047922 2.388236 -1.574463 25 1 0 -0.662461 2.990828 -1.218759 26 6 0 -4.403317 0.255169 -0.423857 27 6 0 -4.492790 -1.260051 -0.327699 28 7 0 -3.843030 -1.718182 0.971393 29 6 0 -2.506985 -1.169398 1.206164 30 1 0 -5.016917 0.716608 0.346981 31 1 0 -4.814646 0.559776 -1.377593 32 1 0 -5.512144 -1.615360 -0.306021 33 1 0 -3.793958 -2.730532 0.981011 34 1 0 -1.894535 -1.754018 1.866662 35 1 0 -3.949198 -1.754420 -1.119298 36 1 0 -4.440187 -1.473750 1.756130 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4467978 0.2213849 0.1820933 Standard basis: 6-31G(d) (6D, 7F) There are 340 symmetry adapted cartesian basis functions of A symmetry. There are 340 symmetry adapted basis functions of A symmetry. 340 basis functions, 672 primitive gaussians, 340 cartesian basis functions 83 alpha electrons 83 beta electrons nuclear repulsion energy 2083.4594983541 Hartrees. NAtoms= 36 NActive= 36 NUniq= 36 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= 340 RedAO= T EigKep= 3.98D-04 NBF= 340 NBsUse= 340 1.00D-06 EigRej= -1.00D+00 NBFU= 340 Initial guess from the checkpoint file: "gau.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999848 0.004362 -0.011903 -0.011930 Ang= 1.99 deg. ExpMin= 9.98D-02 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 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) = -1646.91416930 A.U. after 14 cycles NFock= 14 Conv=0.79D-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 -0.000278966 0.000741558 -0.000434044 2 1 -0.000001070 -0.000164378 -0.000072994 3 1 0.000118971 0.000080424 0.000073318 4 1 0.000113491 0.000092130 -0.000084370 5 8 0.001265648 0.000065250 -0.001177744 6 15 -0.002010178 -0.010386763 0.007801922 7 7 -0.000865617 0.004246946 -0.001601825 8 8 0.001288047 0.000975517 -0.000717775 9 8 -0.003256051 0.005221071 -0.001827012 10 6 -0.000688267 -0.001838333 0.000124308 11 1 0.000118719 0.000186070 0.000095403 12 1 -0.000075742 0.000512816 -0.000016514 13 1 0.000464158 0.000184469 -0.000432212 14 16 0.005776839 0.003124640 -0.000471964 15 6 -0.002271440 -0.007682432 0.004895164 16 8 0.000039246 -0.001502666 -0.000841868 17 8 0.000956157 0.000486503 -0.002639109 18 6 -0.001850776 0.003207904 -0.000932850 19 6 0.000495387 0.000009315 0.000873249 20 6 0.000394301 -0.001173862 -0.000643129 21 6 -0.000210447 -0.000050868 -0.000260987 22 6 0.000486527 0.002886799 -0.000439289 23 1 0.000502387 -0.000738384 -0.000227229 24 1 -0.000026863 0.000037332 -0.000035138 25 1 -0.000317411 0.000358749 0.000288244 26 6 -0.000128553 0.000715066 0.000096263 27 6 0.000590110 -0.000734507 0.000227359 28 7 0.000312007 0.000847814 0.000523822 29 6 -0.001167168 0.000294752 -0.002092268 30 1 -0.000076735 -0.000168067 -0.000112187 31 1 0.000197257 0.000054735 0.000135630 32 1 -0.000243618 -0.000185653 -0.000039778 33 1 0.000187260 -0.000142489 -0.000326563 34 1 0.000345999 0.000340891 0.000392249 35 1 -0.000035699 0.000112490 -0.000201256 36 1 -0.000147909 -0.000014839 0.000101177 ------------------------------------------------------------------- Cartesian Forces: Max 0.010386763 RMS 0.001987004 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006475668 RMS 0.001155461 Search for a local minimum. Step number 15 out of a maximum of 195 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 14 15 DE= -9.24D-04 DEPred=-1.33D-03 R= 6.95D-01 TightC=F SS= 1.41D+00 RLast= 3.82D-01 DXNew= 4.1010D+00 1.1460D+00 Trust test= 6.95D-01 RLast= 3.82D-01 DXMaxT set to 2.44D+00 ITU= 1 1 1 1 1 0 0 0 0 0 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00231 0.00274 0.00299 0.00552 0.00636 Eigenvalues --- 0.00783 0.00887 0.01021 0.01219 0.01245 Eigenvalues --- 0.01353 0.01593 0.01708 0.01852 0.02061 Eigenvalues --- 0.02147 0.02391 0.02469 0.03392 0.03654 Eigenvalues --- 0.03798 0.04580 0.05184 0.05789 0.06114 Eigenvalues --- 0.07735 0.07997 0.09067 0.09175 0.09712 Eigenvalues --- 0.09772 0.09816 0.10145 0.10176 0.10614 Eigenvalues --- 0.11912 0.12167 0.12517 0.13038 0.14932 Eigenvalues --- 0.15293 0.15786 0.15880 0.15980 0.15994 Eigenvalues --- 0.15999 0.16001 0.16009 0.16020 0.16197 Eigenvalues --- 0.16483 0.17211 0.19107 0.19579 0.19926 Eigenvalues --- 0.20256 0.20678 0.21696 0.21816 0.22542 Eigenvalues --- 0.23307 0.23855 0.24248 0.24695 0.25269 Eigenvalues --- 0.26104 0.27152 0.30527 0.30840 0.31995 Eigenvalues --- 0.33182 0.33404 0.33530 0.33579 0.33647 Eigenvalues --- 0.33697 0.33719 0.33945 0.34151 0.34327 Eigenvalues --- 0.34741 0.34819 0.34853 0.35187 0.35611 Eigenvalues --- 0.37263 0.37365 0.37554 0.37968 0.39318 Eigenvalues --- 0.41844 0.42985 0.45441 0.47655 0.48974 Eigenvalues --- 0.50526 0.54266 0.57149 0.58811 0.64234 Eigenvalues --- 0.71289 1.06413 RFO step: Lambda=-1.56776267D-03 EMin= 2.30565864D-03 Quartic linear search produced a step of -0.17491. Iteration 1 RMS(Cart)= 0.09614830 RMS(Int)= 0.00184976 Iteration 2 RMS(Cart)= 0.00798460 RMS(Int)= 0.00002294 Iteration 3 RMS(Cart)= 0.00002296 RMS(Int)= 0.00002146 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002146 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04904 -0.00014 -0.00002 -0.00115 -0.00116 2.04788 R2 2.03881 -0.00014 0.00001 0.00006 0.00007 2.03887 R3 2.04522 0.00010 -0.00017 0.00064 0.00048 2.04569 R4 2.67751 0.00026 0.00073 -0.00032 0.00041 2.67792 R5 3.09403 -0.00131 0.00062 -0.01171 -0.01109 3.08294 R6 3.01623 0.00617 -0.00243 0.01722 0.01480 3.03103 R7 2.74190 -0.00112 -0.00043 -0.00156 -0.00199 2.73991 R8 3.02872 -0.00581 0.00244 -0.01868 -0.01625 3.01247 R9 2.88088 0.00341 0.00181 -0.00323 -0.00142 2.87946 R10 2.68098 0.00090 0.00034 0.00304 0.00339 2.68437 R11 2.03839 -0.00020 -0.00002 -0.00042 -0.00044 2.03794 R12 2.04101 -0.00033 0.00001 -0.00032 -0.00031 2.04070 R13 2.04977 -0.00063 0.00009 -0.00219 -0.00210 2.04767 R14 3.43388 0.00092 0.00059 0.00964 0.01023 3.44411 R15 2.70746 -0.00050 0.00079 -0.00238 -0.00159 2.70587 R16 2.71067 -0.00028 -0.00035 0.00251 0.00216 2.71283 R17 2.57259 -0.00270 -0.00036 -0.00468 -0.00503 2.56756 R18 2.61961 0.00305 0.00035 0.00919 0.00954 2.62916 R19 2.75246 -0.00044 0.00023 -0.00070 -0.00047 2.75199 R20 2.03131 0.00078 0.00043 0.00008 0.00051 2.03182 R21 2.77547 -0.00058 0.00001 -0.00298 -0.00297 2.77250 R22 2.51300 -0.00155 -0.00460 0.01685 0.01225 2.52525 R23 2.53437 -0.00046 0.00080 -0.00460 -0.00380 2.53057 R24 2.84572 0.00037 -0.00025 0.00255 0.00229 2.84801 R25 2.72185 -0.00082 -0.00027 -0.00185 -0.00213 2.71971 R26 2.02955 0.00004 0.00003 -0.00013 -0.00010 2.02945 R27 2.03535 -0.00009 -0.00013 0.00013 0.00000 2.03535 R28 2.87409 0.00005 -0.00083 0.00414 0.00329 2.87738 R29 2.05592 -0.00014 0.00008 -0.00071 -0.00063 2.05529 R30 2.04544 -0.00006 -0.00014 0.00079 0.00066 2.04610 R31 2.87817 -0.00071 -0.00003 -0.00288 -0.00291 2.87525 R32 2.04038 -0.00010 -0.00002 0.00000 -0.00002 2.04036 R33 2.04101 0.00008 -0.00008 0.00087 0.00079 2.04180 R34 2.76527 0.00009 -0.00047 0.00257 0.00211 2.76738 R35 1.91540 -0.00020 0.00003 -0.00048 -0.00045 1.91495 R36 1.91987 -0.00007 0.00007 -0.00036 -0.00029 1.91958 R37 2.02926 -0.00031 -0.00002 -0.00085 -0.00086 2.02840 A1 1.91676 -0.00005 -0.00053 0.00256 0.00203 1.91880 A2 1.90530 0.00010 -0.00016 0.00204 0.00188 1.90718 A3 1.86649 -0.00001 0.00054 -0.00360 -0.00306 1.86344 A4 1.90222 0.00013 -0.00040 0.00289 0.00249 1.90471 A5 1.93392 -0.00002 0.00013 -0.00015 -0.00003 1.93390 A6 1.93876 -0.00014 0.00042 -0.00376 -0.00334 1.93542 A7 2.06403 -0.00051 0.00241 -0.01012 -0.00772 2.05632 A8 1.84806 -0.00294 0.00140 -0.01816 -0.01675 1.83131 A9 1.92514 0.00150 -0.00190 0.02094 0.01904 1.94418 A10 1.71854 0.00072 0.00158 -0.00001 0.00154 1.72008 A11 2.06429 -0.00126 -0.00016 -0.00167 -0.00180 2.06249 A12 1.87419 0.00122 0.00015 -0.00020 -0.00005 1.87414 A13 1.99687 0.00083 -0.00063 -0.00177 -0.00245 1.99442 A14 2.30937 0.00200 0.00835 0.02095 0.02929 2.33866 A15 2.10386 0.00039 0.00118 -0.00904 -0.00786 2.09600 A16 1.93082 0.00000 0.00054 -0.00349 -0.00295 1.92787 A17 1.86269 -0.00054 0.00046 -0.00373 -0.00327 1.85941 A18 1.92785 -0.00017 0.00011 -0.00176 -0.00165 1.92620 A19 1.91928 0.00030 -0.00027 0.00235 0.00208 1.92135 A20 1.90656 0.00023 -0.00014 0.00217 0.00202 1.90858 A21 1.91637 0.00018 -0.00070 0.00442 0.00372 1.92009 A22 1.81153 -0.00648 0.00068 -0.00907 -0.00837 1.80316 A23 1.95837 -0.00003 -0.00011 -0.00201 -0.00209 1.95628 A24 2.02914 0.00145 -0.00198 0.00893 0.00696 2.03610 A25 1.77122 0.00404 0.00062 0.01502 0.01563 1.78685 A26 1.75667 0.00324 0.00248 0.01031 0.01278 1.76945 A27 2.07712 -0.00217 -0.00054 -0.01843 -0.01906 2.05806 A28 2.06696 0.00280 -0.00218 0.03375 0.03157 2.09854 A29 2.14510 -0.00247 0.00182 -0.02755 -0.02575 2.11935 A30 2.06925 -0.00032 0.00036 -0.00585 -0.00547 2.06378 A31 2.09510 0.00025 -0.00010 0.00241 0.00235 2.09745 A32 2.09644 -0.00039 0.00072 -0.00561 -0.00489 2.09155 A33 2.09057 0.00016 -0.00045 0.00256 0.00211 2.09268 A34 2.09228 0.00042 0.00022 0.00089 0.00113 2.09341 A35 2.05470 -0.00049 -0.00027 0.00047 0.00017 2.05487 A36 2.13519 0.00007 0.00006 -0.00151 -0.00143 2.13375 A37 2.06083 0.00017 -0.00008 0.00053 0.00045 2.06128 A38 2.04461 0.00008 0.00047 -0.00018 0.00029 2.04491 A39 2.17749 -0.00024 -0.00043 -0.00017 -0.00062 2.17687 A40 2.09557 -0.00040 -0.00008 -0.00102 -0.00110 2.09448 A41 2.11775 0.00023 -0.00029 0.00243 0.00214 2.11989 A42 2.06974 0.00017 0.00039 -0.00152 -0.00112 2.06861 A43 2.15113 -0.00010 -0.00003 0.00236 0.00234 2.15346 A44 2.04496 0.00054 -0.00103 0.00714 0.00610 2.05106 A45 2.08709 -0.00044 0.00107 -0.00950 -0.00844 2.07866 A46 1.93549 -0.00035 0.00013 -0.00282 -0.00268 1.93281 A47 1.91672 0.00000 -0.00001 -0.00139 -0.00140 1.91532 A48 1.93209 0.00021 0.00009 0.00143 0.00152 1.93361 A49 1.92259 0.00010 -0.00009 0.00081 0.00070 1.92329 A50 1.88991 0.00012 -0.00016 0.00236 0.00220 1.89211 A51 1.86567 -0.00007 0.00003 -0.00022 -0.00019 1.86548 A52 1.90551 -0.00005 -0.00105 0.00331 0.00226 1.90777 A53 1.96563 0.00020 -0.00096 0.00670 0.00574 1.97137 A54 1.96067 -0.00017 0.00076 -0.00571 -0.00495 1.95571 A55 1.86153 -0.00008 0.00100 -0.00382 -0.00283 1.85870 A56 1.84705 0.00014 0.00048 -0.00086 -0.00037 1.84667 A57 1.91692 -0.00004 -0.00014 0.00003 -0.00010 1.91682 A58 1.99714 -0.00009 0.00022 -0.00311 -0.00288 1.99426 A59 1.90623 0.00025 0.00023 0.00119 0.00141 1.90764 A60 1.91315 -0.00003 -0.00032 0.00153 0.00121 1.91436 A61 1.90588 -0.00032 -0.00010 -0.00191 -0.00201 1.90387 A62 1.89917 0.00023 -0.00015 0.00298 0.00283 1.90201 A63 1.83530 -0.00004 0.00011 -0.00049 -0.00037 1.83493 A64 2.11730 0.00026 0.00015 0.00006 0.00019 2.11749 A65 2.16672 0.00021 -0.00040 0.00429 0.00384 2.17056 A66 1.99900 -0.00047 0.00021 -0.00403 -0.00387 1.99513 D1 3.10123 -0.00010 0.00260 -0.01666 -0.01406 3.08717 D2 1.01263 -0.00002 0.00284 -0.01748 -0.01464 0.99799 D3 -1.10450 -0.00007 0.00298 -0.01849 -0.01551 -1.12001 D4 1.83616 -0.00188 0.01084 -0.06249 -0.05169 1.78447 D5 -0.41674 0.00078 0.01133 -0.06150 -0.05010 -0.46684 D6 -2.51182 -0.00110 0.01198 -0.06757 -0.05563 -2.56745 D7 1.31264 0.00144 -0.00436 0.01446 0.01010 1.32273 D8 -2.80209 0.00007 -0.00585 0.02599 0.02016 -2.78193 D9 -0.51029 0.00135 -0.00674 0.02175 0.01500 -0.49530 D10 1.75954 0.00201 -0.00603 0.04042 0.03438 1.79392 D11 -2.60957 -0.00056 -0.00386 0.02071 0.01685 -2.59272 D12 -0.28115 -0.00048 -0.00448 0.01667 0.01220 -0.26895 D13 -1.13471 0.00163 0.03064 0.07672 0.10736 -1.02735 D14 -3.03296 0.00032 0.02962 0.06489 0.09452 -2.93844 D15 0.77591 0.00219 0.03315 0.08741 0.12055 0.89646 D16 0.82601 0.00008 0.00261 -0.00377 -0.00116 0.82485 D17 2.91359 0.00012 0.00286 -0.00513 -0.00227 2.91132 D18 -1.28717 -0.00009 0.00236 -0.00301 -0.00066 -1.28783 D19 1.34702 0.00011 -0.00792 -0.07134 -0.07925 1.26777 D20 -1.72782 0.00006 -0.00813 -0.07756 -0.08569 -1.81351 D21 -2.90198 -0.00066 -0.00756 -0.07104 -0.07865 -2.98063 D22 0.30637 -0.00071 -0.00777 -0.07727 -0.08509 0.22128 D23 -0.75867 -0.00040 -0.00700 -0.08188 -0.08884 -0.84751 D24 2.44968 -0.00045 -0.00721 -0.08811 -0.09528 2.35440 D25 -3.01698 -0.00023 -0.00617 0.00385 -0.00242 -3.01941 D26 0.07483 0.00015 -0.00027 -0.01124 -0.01159 0.06324 D27 0.06081 -0.00028 -0.00590 0.00886 0.00296 0.06376 D28 -3.13057 0.00010 -0.00000 -0.00623 -0.00620 -3.13677 D29 3.06306 0.00033 0.00210 0.00667 0.00867 3.07173 D30 -0.08267 0.00034 0.00266 0.00611 0.00870 -0.07397 D31 -0.01169 0.00017 0.00198 -0.00100 0.00099 -0.01070 D32 3.12576 0.00017 0.00254 -0.00155 0.00102 3.12678 D33 -0.07041 0.00013 0.00635 -0.01227 -0.00595 -0.07636 D34 3.02385 0.00012 0.00668 -0.01571 -0.00904 3.01481 D35 3.12080 -0.00024 0.00045 0.00299 0.00342 3.12422 D36 -0.06812 -0.00024 0.00078 -0.00044 0.00032 -0.06780 D37 0.02751 0.00008 -0.00253 0.00700 0.00448 0.03200 D38 -3.09129 0.00008 -0.00112 -0.00117 -0.00228 -3.09357 D39 -3.06449 0.00010 -0.00286 0.01053 0.00767 -3.05682 D40 0.09989 0.00010 -0.00146 0.00237 0.00091 0.10081 D41 -3.07858 -0.00008 -0.00147 0.00725 0.00577 -3.07281 D42 0.04301 0.00018 -0.00385 0.02764 0.02381 0.06682 D43 0.01444 -0.00007 -0.00112 0.00379 0.00267 0.01711 D44 3.13603 0.00019 -0.00351 0.02418 0.02071 -3.12644 D45 0.02091 -0.00019 -0.00138 0.00067 -0.00070 0.02021 D46 -3.13778 -0.00007 0.00111 -0.00667 -0.00557 3.13984 D47 3.13782 -0.00019 -0.00288 0.00952 0.00663 -3.13873 D48 -0.02087 -0.00007 -0.00039 0.00217 0.00176 -0.01911 D49 -0.60031 0.00001 0.00205 -0.00545 -0.00340 -0.60371 D50 1.52868 -0.00009 0.00202 -0.00725 -0.00523 1.52345 D51 -2.69846 -0.00005 0.00210 -0.00751 -0.00540 -2.70386 D52 2.56575 0.00001 0.00355 -0.01423 -0.01067 2.55508 D53 -1.58844 -0.00010 0.00352 -0.01602 -0.01250 -1.60094 D54 0.46761 -0.00006 0.00360 -0.01628 -0.01267 0.45493 D55 -0.03123 0.00008 0.00183 -0.00396 -0.00215 -0.03338 D56 3.11459 0.00007 0.00125 -0.00343 -0.00221 3.11238 D57 3.12699 -0.00004 -0.00059 0.00314 0.00255 3.12953 D58 -0.01037 -0.00005 -0.00116 0.00367 0.00249 -0.00788 D59 0.95974 -0.00005 -0.00132 0.00779 0.00648 0.96622 D60 3.02406 -0.00006 -0.00135 0.00936 0.00802 3.03208 D61 -1.08356 -0.00009 -0.00169 0.01017 0.00847 -1.07509 D62 -1.16582 0.00011 -0.00134 0.01089 0.00955 -1.15627 D63 0.89850 0.00010 -0.00137 0.01246 0.01109 0.90959 D64 3.07407 0.00007 -0.00171 0.01326 0.01155 3.08561 D65 3.08281 0.00007 -0.00123 0.00935 0.00812 3.09094 D66 -1.13605 0.00006 -0.00126 0.01092 0.00966 -1.12639 D67 1.03951 0.00003 -0.00160 0.01172 0.01012 1.04963 D68 -0.87224 -0.00011 -0.00152 -0.00118 -0.00270 -0.87494 D69 -3.01446 0.00018 -0.00172 0.00260 0.00088 -3.01359 D70 1.26651 0.00011 -0.00180 0.00168 -0.00012 1.26639 D71 -3.00065 -0.00027 -0.00036 -0.00884 -0.00920 -3.00985 D72 1.14031 0.00002 -0.00056 -0.00506 -0.00562 1.13469 D73 -0.86190 -0.00006 -0.00064 -0.00598 -0.00662 -0.86852 D74 1.24173 -0.00025 -0.00091 -0.00668 -0.00759 1.23415 D75 -0.90049 0.00003 -0.00111 -0.00290 -0.00401 -0.90449 D76 -2.90270 -0.00004 -0.00119 -0.00382 -0.00501 -2.90770 D77 0.39073 0.00013 0.00285 -0.00517 -0.00233 0.38840 D78 -2.73267 -0.00011 0.00503 -0.02381 -0.01875 -2.75142 D79 2.53314 0.00015 0.00323 -0.00727 -0.00405 2.52909 D80 -0.59025 -0.00009 0.00541 -0.02590 -0.02047 -0.61072 D81 -1.75559 0.00006 0.00323 -0.00726 -0.00404 -1.75964 D82 1.40420 -0.00019 0.00541 -0.02589 -0.02046 1.38373 Item Value Threshold Converged? Maximum Force 0.006476 0.000450 NO RMS Force 0.001155 0.000300 NO Maximum Displacement 0.416676 0.001800 NO RMS Displacement 0.096248 0.001200 NO Predicted change in Energy=-9.031754D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.698033 0.740469 0.462410 2 1 0 1.553399 1.265267 1.399455 3 1 0 1.000958 -0.079731 0.388657 4 1 0 1.529627 1.424238 -0.359769 5 8 0 3.033838 0.267422 0.460741 6 15 0 3.519529 -0.637307 -0.806976 7 7 0 4.384267 0.359487 -1.718725 8 8 0 2.403719 -1.331317 -1.419781 9 8 0 4.542468 -1.589798 -0.040420 10 6 0 4.169149 -2.921327 0.284403 11 1 0 3.726490 -3.407840 -0.570218 12 1 0 5.075156 -3.432568 0.574146 13 1 0 3.462369 -2.925053 1.105738 14 16 0 5.788386 0.941684 -1.612437 15 6 0 5.754016 1.832825 -0.022986 16 8 0 6.005221 1.999504 -2.552802 17 8 0 6.857288 0.009243 -1.391398 18 6 0 5.752215 1.143627 1.147933 19 6 0 5.571523 1.846298 2.410623 20 6 0 5.487144 3.310909 2.428110 21 6 0 5.543311 3.960000 1.258167 22 6 0 5.657581 3.219787 0.029203 23 1 0 5.830034 0.071303 1.137620 24 1 0 5.484976 5.031186 1.208108 25 1 0 5.674201 3.755265 -0.905166 26 6 0 5.364039 3.976999 3.774410 27 6 0 4.541159 3.120098 4.726796 28 7 0 5.157850 1.731955 4.814947 29 6 0 5.429178 1.110483 3.516978 30 1 0 6.354003 4.153906 4.188620 31 1 0 4.884278 4.943306 3.682629 32 1 0 4.520109 3.510687 5.733161 33 1 0 4.546110 1.127097 5.350477 34 1 0 5.497668 0.039663 3.545404 35 1 0 3.532104 2.971757 4.370105 36 1 0 6.021603 1.774479 5.347836 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083691 0.000000 3 H 1.078926 1.770854 0.000000 4 H 1.082534 1.766553 1.761124 0.000000 5 O 1.417092 2.017071 2.063568 2.067392 0.000000 6 P 2.612939 3.514796 2.843172 2.899943 1.631422 7 N 3.481142 4.307818 4.010081 3.336079 2.565582 8 O 2.886681 3.925988 2.608573 3.079082 2.547426 9 O 3.711306 4.377118 3.873848 4.273594 2.444666 10 C 4.421181 5.060934 4.257108 5.125033 3.389416 11 H 4.731746 5.517233 4.407298 5.312200 3.879458 12 H 5.369514 5.929043 5.279679 6.085354 4.227264 13 H 4.118592 4.614024 3.829961 4.979913 3.285050 14 S 4.590911 5.206852 5.288396 4.465317 3.512867 15 C 4.228457 4.471090 5.139930 4.257444 3.175508 16 O 5.406343 5.998180 6.165878 5.017097 4.572819 17 O 5.530751 6.123536 6.121528 5.608069 4.256271 18 C 4.131448 4.208100 4.964629 4.492455 2.937608 19 C 4.474631 4.183943 5.356118 4.918346 3.568576 20 C 4.982821 4.551608 5.981779 5.195550 4.376307 21 C 5.077871 4.816736 6.140721 5.015722 4.535248 22 C 4.691770 4.747847 5.718406 4.518329 3.973250 23 H 4.239943 4.447888 4.889144 4.750379 2.883633 24 H 5.771244 5.447573 6.848313 5.577911 5.409259 25 H 5.173893 5.337825 6.182263 4.786297 4.582824 26 C 5.906274 5.245462 6.852507 6.189566 5.492831 27 C 5.650752 4.841312 6.449138 6.149668 5.348738 28 N 5.647828 4.987529 6.336718 6.327431 5.061165 29 C 4.836191 4.419222 5.550868 5.507641 3.973536 30 H 6.871263 6.258552 7.811434 7.170323 6.326558 31 H 6.179467 5.462198 7.152715 6.322856 5.972318 32 H 6.589313 5.711767 7.337524 7.100708 6.366018 33 H 5.670470 4.958425 6.216446 6.464857 5.189945 34 H 4.942996 4.654509 5.495426 5.736965 3.954425 35 H 4.859274 3.956279 5.618737 5.364368 4.779626 36 H 6.605287 5.984467 7.296466 7.271676 5.922977 6 7 8 9 10 6 P 0.000000 7 N 1.603950 0.000000 8 O 1.449900 2.621212 0.000000 9 O 1.594130 2.577101 2.558064 0.000000 10 C 2.613400 3.850004 2.923887 1.420508 0.000000 11 H 2.788322 3.993055 2.604502 2.061984 1.078433 12 H 3.484387 4.484893 3.940504 2.014261 1.079892 13 H 2.982536 4.428960 3.168435 2.064751 1.083579 14 S 2.879183 1.523745 4.081619 3.229854 4.598128 15 C 3.421860 2.631059 4.815322 3.630772 5.020782 16 O 4.022357 2.452108 5.034772 4.618962 5.969545 17 O 3.449668 2.519056 4.651040 3.120972 4.315395 18 C 3.460965 3.271679 4.891924 3.216720 4.446980 19 C 4.553232 4.546614 5.899510 4.344344 5.405341 20 C 5.470439 5.208020 6.772299 5.568033 6.721113 21 C 5.430998 4.813415 6.710177 5.786906 7.084433 22 C 4.488612 3.585791 5.779249 4.937655 6.324068 23 H 3.101937 3.214343 4.499697 2.409328 3.527372 24 H 6.328930 5.621626 7.541975 6.803277 8.113389 25 H 4.893562 3.722515 6.069118 5.531574 6.946736 26 C 6.758930 6.649878 7.995081 6.798319 7.822711 27 C 6.766421 7.013582 7.884425 6.701453 7.508133 28 N 6.316923 6.720935 7.472664 5.915009 6.569353 29 C 5.039654 5.391514 6.283898 4.553335 5.319089 30 H 7.479702 7.292064 8.783312 7.359115 8.371106 31 H 7.291250 7.101833 8.459235 7.527243 8.597197 32 H 7.808995 8.091917 8.893182 7.703875 8.436999 33 H 6.487004 7.112597 7.514654 6.036829 6.495918 34 H 4.828513 5.390084 6.008757 4.052862 4.600713 35 H 6.310917 6.680119 7.301539 6.425057 7.199113 36 H 7.068153 7.390491 8.278628 6.522231 7.149862 11 12 13 14 15 11 H 0.000000 12 H 1.768920 0.000000 13 H 1.763992 1.772355 0.000000 14 S 4.925038 4.942057 5.267873 0.000000 15 C 5.645786 5.342451 5.400284 1.822545 0.000000 16 O 6.193757 6.336422 6.640954 1.431882 2.547716 17 O 4.706664 4.345736 5.135295 1.435568 2.532827 18 C 5.269863 4.661459 4.668975 2.767983 1.358693 19 C 6.316290 5.611190 5.377458 4.129209 2.440479 20 C 7.565147 7.005812 6.688468 4.693612 2.874686 21 C 7.805696 7.438892 7.194269 4.172608 2.492112 22 C 6.929203 6.700001 6.613391 2.811022 1.391289 23 H 4.409767 3.628286 3.819032 2.884807 2.110864 24 H 8.801811 8.497352 8.209943 4.977103 3.437657 25 H 7.430736 7.362891 7.318647 2.903362 2.116693 26 C 8.723141 8.076312 7.640450 6.197687 4.378330 27 C 8.446065 7.776058 7.128794 6.818133 5.068385 28 N 7.580652 6.683078 6.190365 6.506410 4.875570 29 C 6.326101 5.424472 5.095878 5.144747 3.627485 30 H 9.312913 8.500262 8.244839 6.655114 4.846135 31 H 9.442924 8.936127 8.400790 6.698366 4.915599 32 H 9.392999 8.667889 7.996913 7.884549 6.121354 33 H 7.502803 6.624483 5.967598 7.075295 5.552585 34 H 5.653379 4.589475 4.345568 5.244186 4.001819 35 H 8.071173 7.603005 6.740425 6.708413 5.053049 36 H 8.194347 7.127216 6.828666 7.013796 5.377800 16 17 18 19 20 16 O 0.000000 17 O 2.456831 0.000000 18 C 3.806833 2.992694 0.000000 19 C 4.984692 4.413993 1.456291 0.000000 20 C 5.176646 5.231342 2.531052 1.467144 0.000000 21 C 4.310497 4.935100 2.826260 2.407631 1.339119 22 C 2.876924 3.710121 2.360286 2.750461 2.406679 23 H 4.167477 2.730391 1.075193 2.199539 3.503995 24 H 4.858620 5.818985 3.897198 3.405443 2.108971 25 H 2.430427 3.958384 3.322944 3.827422 3.367962 26 C 6.659971 6.682698 3.882919 2.538277 1.507101 27 C 7.509445 7.243906 4.263960 2.837054 2.493042 28 N 7.421142 6.661423 3.761169 2.442330 2.880716 29 C 6.161527 5.229186 2.391198 1.336304 2.455783 30 H 7.085892 6.969084 4.320845 3.016389 2.135763 31 H 6.985920 7.347346 4.649253 3.417859 2.145224 32 H 8.552568 8.275377 5.305221 3.861984 3.449410 33 H 8.084054 7.214155 4.372224 3.195538 3.767600 34 H 6.425473 5.120694 2.651679 2.134739 3.456806 35 H 7.415404 7.282050 4.318951 3.043921 2.776428 36 H 7.903859 7.016531 4.255553 2.972364 3.342314 21 22 23 24 25 21 C 0.000000 22 C 1.439210 0.000000 23 H 3.901115 3.342346 0.000000 24 H 1.073941 2.168127 4.972370 0.000000 25 H 2.176938 1.077061 4.215310 2.475825 0.000000 26 C 2.522678 3.832246 4.735427 2.777020 4.695082 27 C 3.706904 4.829463 4.882472 4.113905 5.779812 28 N 4.214671 5.036539 4.090517 4.899104 6.089343 29 C 3.637994 4.082390 2.627151 4.550375 5.158515 30 H 3.046699 4.319528 5.123552 3.226186 5.154387 31 H 2.698005 4.112910 5.577449 2.547904 4.804506 32 H 4.612418 5.823538 5.887636 4.870214 6.742339 33 H 5.076096 5.825004 4.528943 5.769107 6.878440 34 H 4.539006 4.743672 2.430821 5.511661 5.800383 35 H 3.834806 4.839690 4.913458 4.248903 5.747256 36 H 4.661615 5.523521 4.545704 5.294474 6.568427 26 27 28 29 30 26 C 0.000000 27 C 1.522646 0.000000 28 N 2.483033 1.521518 0.000000 29 C 2.878790 2.508145 1.464435 0.000000 30 H 1.087610 2.155179 2.772889 3.250974 0.000000 31 H 1.082748 2.128874 3.416103 3.874905 1.743351 32 H 2.183202 1.079710 2.100885 3.390996 2.482439 33 H 3.357817 2.088314 1.013346 2.035142 3.712137 34 H 3.946253 3.435065 2.142678 1.073384 4.251356 35 H 2.172866 1.080475 2.092377 2.791246 3.064886 36 H 2.785526 2.094777 1.015799 2.035656 2.667573 31 32 33 34 35 31 H 0.000000 32 H 2.527785 0.000000 33 H 4.178460 2.414254 0.000000 34 H 4.943763 4.217808 2.312199 0.000000 35 H 2.487570 1.767632 2.322091 3.625016 0.000000 36 H 3.756047 2.327526 1.611269 2.555944 2.930364 36 36 H 0.000000 Stoichiometry C11H16N2O5PS(1+) Framework group C1[X(C11H16N2O5PS)] Deg. of freedom 102 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 0.771954 -1.805036 -2.354362 2 1 0 -0.252116 -2.109527 -2.535892 3 1 0 1.434375 -2.646958 -2.482604 4 1 0 1.044118 -1.028997 -3.058330 5 8 0 0.824781 -1.321192 -1.023477 6 15 0 2.275855 -0.858904 -0.438489 7 7 0 2.256858 0.743532 -0.505522 8 8 0 3.359953 -1.558877 -1.099534 9 8 0 2.060424 -1.274341 1.085405 10 6 0 2.655912 -2.460672 1.591229 11 1 0 3.692762 -2.515823 1.299825 12 1 0 2.575167 -2.410588 2.666933 13 1 0 2.131731 -3.333450 1.220237 14 16 0 1.588741 1.829890 0.328293 15 6 0 -0.184947 1.434471 0.189216 16 8 0 1.666929 3.114648 -0.299059 17 8 0 1.783443 1.762661 1.749006 18 6 0 -0.699604 0.359766 0.842045 19 6 0 -2.079323 -0.045097 0.611301 20 6 0 -2.945034 0.764028 -0.253785 21 6 0 -2.416713 1.845482 -0.840789 22 6 0 -1.030009 2.171004 -0.634843 23 1 0 -0.070473 -0.224893 1.488890 24 1 0 -3.000930 2.474913 -1.485658 25 1 0 -0.613348 3.028690 -1.135671 26 6 0 -4.378838 0.322872 -0.398493 27 6 0 -4.481766 -1.195917 -0.364790 28 7 0 -3.835507 -1.715754 0.910802 29 6 0 -2.491511 -1.190985 1.161528 30 1 0 -4.979063 0.757647 0.397495 31 1 0 -4.796115 0.673197 -1.334171 32 1 0 -5.502191 -1.548691 -0.357255 33 1 0 -3.795143 -2.727746 0.877427 34 1 0 -1.892200 -1.802102 1.809228 35 1 0 -3.940499 -1.657376 -1.178123 36 1 0 -4.428184 -1.500104 1.707091 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4405895 0.2250030 0.1838763 Standard basis: 6-31G(d) (6D, 7F) There are 340 symmetry adapted cartesian basis functions of A symmetry. There are 340 symmetry adapted basis functions of A symmetry. 340 basis functions, 672 primitive gaussians, 340 cartesian basis functions 83 alpha electrons 83 beta electrons nuclear repulsion energy 2085.6570318491 Hartrees. NAtoms= 36 NActive= 36 NUniq= 36 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= 340 RedAO= T EigKep= 3.96D-04 NBF= 340 NBsUse= 340 1.00D-06 EigRej= -1.00D+00 NBFU= 340 Initial guess from the checkpoint file: "gau.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999913 -0.008236 0.003881 0.009501 Ang= -1.51 deg. ExpMin= 9.98D-02 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 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) = -1646.91467197 A.U. after 14 cycles NFock= 14 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 -0.000667767 0.001833747 0.000145476 2 1 -0.000539762 0.000033428 -0.000162659 3 1 0.000130978 0.000094670 0.000123093 4 1 0.000013750 0.000020317 0.000100800 5 8 -0.001452698 -0.002587377 0.000430903 6 15 0.002778547 0.003048452 -0.003687973 7 7 -0.004381834 -0.000478025 0.000700253 8 8 -0.000080810 0.000839891 0.000631849 9 8 0.001368700 -0.000349167 0.002192394 10 6 0.000739265 -0.002229991 -0.000305628 11 1 0.000196102 0.000058216 0.000367939 12 1 -0.000299024 -0.000026512 0.000090361 13 1 0.000133174 0.000048722 -0.000019599 14 16 0.005182675 -0.004373384 -0.000534876 15 6 -0.000298002 0.001440316 -0.000228672 16 8 -0.000522998 0.002340632 0.001235599 17 8 -0.002730350 0.000568956 0.000754489 18 6 -0.000769074 0.000041088 -0.001714480 19 6 -0.000612013 -0.005115369 0.007355719 20 6 -0.000932667 -0.000944729 0.002430726 21 6 -0.000492388 0.000712810 -0.001911816 22 6 0.001005500 0.001057915 0.000097947 23 1 0.000698210 -0.000610621 0.000761824 24 1 0.000190491 0.000102982 0.000153958 25 1 -0.000307857 -0.000787996 -0.000251768 26 6 0.000026311 -0.000340611 0.000435223 27 6 -0.000102246 -0.000076756 -0.000093381 28 7 0.000510612 0.000644616 -0.001278067 29 6 0.001508189 0.004950285 -0.007221657 30 1 0.000090473 -0.000055941 0.000113268 31 1 0.000107121 -0.000394836 0.000127485 32 1 -0.000093962 0.000523887 -0.000319972 33 1 -0.000103844 -0.000101467 -0.000158014 34 1 -0.000513928 -0.000002743 -0.000500101 35 1 0.000104503 0.000117957 0.000217377 36 1 0.000116623 -0.000003365 -0.000078021 ------------------------------------------------------------------- Cartesian Forces: Max 0.007355719 RMS 0.001735169 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009591515 RMS 0.001087677 Search for a local minimum. Step number 16 out of a maximum of 195 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 14 15 16 DE= -5.03D-04 DEPred=-9.03D-04 R= 5.57D-01 TightC=F SS= 1.41D+00 RLast= 3.17D-01 DXNew= 4.1010D+00 9.5073D-01 Trust test= 5.57D-01 RLast= 3.17D-01 DXMaxT set to 2.44D+00 ITU= 1 1 1 1 1 1 0 0 0 0 0 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00231 0.00292 0.00318 0.00464 0.00651 Eigenvalues --- 0.00797 0.00897 0.00967 0.01194 0.01249 Eigenvalues --- 0.01303 0.01553 0.01689 0.01863 0.02067 Eigenvalues --- 0.02150 0.02386 0.02450 0.03394 0.03635 Eigenvalues --- 0.03786 0.04573 0.05188 0.05792 0.06122 Eigenvalues --- 0.07714 0.08029 0.09036 0.09184 0.09731 Eigenvalues --- 0.09786 0.09806 0.10173 0.10208 0.10623 Eigenvalues --- 0.11841 0.12200 0.12991 0.13581 0.14859 Eigenvalues --- 0.15105 0.15764 0.15941 0.15975 0.15996 Eigenvalues --- 0.16000 0.16001 0.16016 0.16076 0.16203 Eigenvalues --- 0.16537 0.17260 0.19031 0.19246 0.19913 Eigenvalues --- 0.20280 0.21465 0.21727 0.22529 0.22971 Eigenvalues --- 0.23388 0.23953 0.24524 0.24679 0.25262 Eigenvalues --- 0.26591 0.27356 0.30539 0.30822 0.32055 Eigenvalues --- 0.33094 0.33404 0.33531 0.33581 0.33675 Eigenvalues --- 0.33718 0.33823 0.33940 0.34145 0.34380 Eigenvalues --- 0.34745 0.34817 0.34853 0.35193 0.35657 Eigenvalues --- 0.37265 0.37496 0.37576 0.37969 0.41831 Eigenvalues --- 0.41885 0.42997 0.45411 0.48509 0.50454 Eigenvalues --- 0.51132 0.54411 0.57176 0.59214 0.71007 Eigenvalues --- 0.74758 1.06343 RFO step: Lambda=-6.27208087D-04 EMin= 2.30688840D-03 Quartic linear search produced a step of -0.28181. Iteration 1 RMS(Cart)= 0.04867312 RMS(Int)= 0.00135166 Iteration 2 RMS(Cart)= 0.00254751 RMS(Int)= 0.00001228 Iteration 3 RMS(Cart)= 0.00000428 RMS(Int)= 0.00001213 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001213 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04788 -0.00005 0.00033 -0.00032 0.00001 2.04789 R2 2.03887 -0.00017 -0.00002 -0.00036 -0.00038 2.03849 R3 2.04569 -0.00007 -0.00013 0.00099 0.00085 2.04655 R4 2.67792 0.00166 -0.00012 0.00169 0.00157 2.67949 R5 3.08294 0.00091 0.00312 -0.00240 0.00072 3.08366 R6 3.03103 -0.00179 -0.00417 0.01234 0.00817 3.03920 R7 2.73991 -0.00061 0.00056 -0.00056 -0.00000 2.73991 R8 3.01247 0.00398 0.00458 -0.00721 -0.00263 3.00984 R9 2.87946 0.00174 0.00040 0.00816 0.00856 2.88802 R10 2.68437 0.00184 -0.00095 0.00538 0.00443 2.68880 R11 2.03794 -0.00040 0.00012 -0.00093 -0.00080 2.03714 R12 2.04070 -0.00021 0.00009 -0.00072 -0.00063 2.04007 R13 2.04767 -0.00010 0.00059 -0.00147 -0.00088 2.04679 R14 3.44411 -0.00124 -0.00288 -0.00240 -0.00529 3.43882 R15 2.70587 0.00084 0.00045 -0.00229 -0.00184 2.70403 R16 2.71283 -0.00229 -0.00061 -0.00177 -0.00238 2.71046 R17 2.56756 -0.00123 0.00142 -0.00277 -0.00135 2.56621 R18 2.62916 0.00011 -0.00269 0.00247 -0.00021 2.62895 R19 2.75199 -0.00059 0.00013 -0.00182 -0.00169 2.75030 R20 2.03182 0.00065 -0.00014 0.00132 0.00118 2.03300 R21 2.77250 0.00026 0.00084 -0.00105 -0.00024 2.77226 R22 2.52525 -0.00959 -0.00345 -0.00190 -0.00536 2.51989 R23 2.53057 0.00200 0.00107 0.00045 0.00152 2.53209 R24 2.84801 -0.00053 -0.00065 0.00061 -0.00005 2.84796 R25 2.71971 -0.00003 0.00060 0.00015 0.00076 2.72047 R26 2.02945 0.00009 0.00003 0.00002 0.00005 2.02951 R27 2.03535 -0.00018 -0.00000 -0.00010 -0.00010 2.03525 R28 2.87738 -0.00155 -0.00093 0.00018 -0.00074 2.87665 R29 2.05529 0.00012 0.00018 -0.00024 -0.00006 2.05523 R30 2.04610 -0.00041 -0.00019 -0.00036 -0.00054 2.04556 R31 2.87525 -0.00035 0.00082 -0.00111 -0.00028 2.87497 R32 2.04036 -0.00011 0.00001 -0.00018 -0.00018 2.04018 R33 2.04180 -0.00019 -0.00022 0.00013 -0.00009 2.04171 R34 2.76738 -0.00033 -0.00060 0.00015 -0.00044 2.76694 R35 1.91495 0.00004 0.00013 -0.00018 -0.00005 1.91489 R36 1.91958 0.00006 0.00008 -0.00020 -0.00012 1.91946 R37 2.02840 -0.00004 0.00024 -0.00052 -0.00027 2.02813 A1 1.91880 -0.00033 -0.00057 0.00003 -0.00055 1.91825 A2 1.90718 -0.00026 -0.00053 -0.00063 -0.00115 1.90603 A3 1.86344 0.00085 0.00086 0.00250 0.00336 1.86680 A4 1.90471 0.00002 -0.00070 0.00146 0.00075 1.90547 A5 1.93390 -0.00021 0.00001 -0.00134 -0.00133 1.93257 A6 1.93542 -0.00007 0.00094 -0.00202 -0.00108 1.93434 A7 2.05632 0.00137 0.00217 -0.00580 -0.00363 2.05269 A8 1.83131 0.00224 0.00472 -0.00336 0.00135 1.83266 A9 1.94418 -0.00188 -0.00536 0.00386 -0.00151 1.94267 A10 1.72008 0.00009 -0.00043 -0.00293 -0.00335 1.71673 A11 2.06249 -0.00112 0.00051 -0.00823 -0.00775 2.05474 A12 1.87414 0.00005 0.00001 0.00607 0.00608 1.88022 A13 1.99442 0.00095 0.00069 0.00495 0.00565 2.00008 A14 2.33866 -0.00076 -0.00826 -0.02474 -0.03300 2.30567 A15 2.09600 0.00271 0.00222 0.00297 0.00519 2.10119 A16 1.92787 0.00021 0.00083 -0.00056 0.00028 1.92815 A17 1.85941 0.00025 0.00092 -0.00132 -0.00040 1.85902 A18 1.92620 -0.00019 0.00047 -0.00244 -0.00197 1.92423 A19 1.92135 -0.00010 -0.00059 0.00119 0.00061 1.92196 A20 1.90858 0.00001 -0.00057 0.00113 0.00056 1.90913 A21 1.92009 -0.00018 -0.00105 0.00196 0.00091 1.92100 A22 1.80316 0.00169 0.00236 -0.00949 -0.00715 1.79600 A23 1.95628 0.00080 0.00059 -0.00448 -0.00393 1.95235 A24 2.03610 -0.00116 -0.00196 0.00162 -0.00033 2.03577 A25 1.78685 -0.00399 -0.00440 0.00093 -0.00350 1.78335 A26 1.76945 -0.00001 -0.00360 0.00866 0.00506 1.77451 A27 2.05806 0.00197 0.00537 0.00244 0.00784 2.06590 A28 2.09854 -0.00100 -0.00890 0.00742 -0.00148 2.09706 A29 2.11935 0.00008 0.00726 -0.00740 -0.00014 2.11921 A30 2.06378 0.00093 0.00154 0.00020 0.00175 2.06552 A31 2.09745 -0.00025 -0.00066 -0.00023 -0.00093 2.09652 A32 2.09155 0.00087 0.00138 -0.00129 0.00007 2.09163 A33 2.09268 -0.00059 -0.00059 0.00206 0.00145 2.09413 A34 2.09341 0.00042 -0.00032 0.00059 0.00026 2.09367 A35 2.05487 -0.00116 -0.00005 -0.00153 -0.00154 2.05333 A36 2.13375 0.00074 0.00040 0.00081 0.00118 2.13493 A37 2.06128 -0.00035 -0.00013 0.00041 0.00028 2.06156 A38 2.04491 0.00003 -0.00008 -0.00223 -0.00236 2.04255 A39 2.17687 0.00032 0.00017 0.00177 0.00199 2.17886 A40 2.09448 -0.00049 0.00031 -0.00125 -0.00096 2.09352 A41 2.11989 0.00010 -0.00060 0.00126 0.00066 2.12055 A42 2.06861 0.00040 0.00032 0.00008 0.00040 2.06901 A43 2.15346 -0.00025 -0.00066 -0.00034 -0.00100 2.15247 A44 2.05106 -0.00067 -0.00172 0.00214 0.00042 2.05148 A45 2.07866 0.00092 0.00238 -0.00180 0.00058 2.07924 A46 1.93281 -0.00083 0.00075 -0.00238 -0.00166 1.93116 A47 1.91532 0.00009 0.00039 -0.00058 -0.00018 1.91514 A48 1.93361 0.00052 -0.00043 0.00221 0.00179 1.93541 A49 1.92329 0.00036 -0.00020 -0.00080 -0.00100 1.92229 A50 1.89211 -0.00004 -0.00062 0.00133 0.00073 1.89283 A51 1.86548 -0.00007 0.00005 0.00034 0.00039 1.86586 A52 1.90777 -0.00118 -0.00064 0.00041 -0.00024 1.90753 A53 1.97137 -0.00013 -0.00162 0.00162 0.00001 1.97137 A54 1.95571 0.00043 0.00140 -0.00200 -0.00060 1.95511 A55 1.85870 0.00102 0.00080 0.00033 0.00113 1.85983 A56 1.84667 0.00013 0.00011 0.00025 0.00036 1.84703 A57 1.91682 -0.00024 0.00003 -0.00056 -0.00054 1.91628 A58 1.99426 0.00045 0.00081 0.00080 0.00160 1.99586 A59 1.90764 -0.00024 -0.00040 -0.00119 -0.00157 1.90606 A60 1.91436 0.00007 -0.00034 0.00209 0.00174 1.91610 A61 1.90387 -0.00026 0.00057 -0.00414 -0.00357 1.90029 A62 1.90201 -0.00017 -0.00080 0.00228 0.00148 1.90349 A63 1.83493 0.00012 0.00010 0.00006 0.00017 1.83510 A64 2.11749 0.00048 -0.00005 0.00060 0.00052 2.11802 A65 2.17056 -0.00065 -0.00108 0.00166 0.00061 2.17117 A66 1.99513 0.00017 0.00109 -0.00225 -0.00113 1.99400 D1 3.08717 -0.00007 0.00396 -0.02042 -0.01646 3.07071 D2 0.99799 -0.00007 0.00413 -0.02122 -0.01709 0.98090 D3 -1.12001 0.00009 0.00437 -0.02079 -0.01642 -1.13643 D4 1.78447 -0.00152 0.01457 -0.11250 -0.09792 1.68655 D5 -0.46684 -0.00048 0.01412 -0.10225 -0.08816 -0.55500 D6 -2.56745 -0.00086 0.01568 -0.10790 -0.09222 -2.65967 D7 1.32273 0.00175 -0.00285 0.05209 0.04924 1.37198 D8 -2.78193 0.00034 -0.00568 0.04868 0.04301 -2.73892 D9 -0.49530 0.00076 -0.00423 0.05449 0.05026 -0.44504 D10 1.79392 -0.00086 -0.00969 0.04720 0.03751 1.83144 D11 -2.59272 0.00161 -0.00475 0.04406 0.03930 -2.55343 D12 -0.26895 0.00091 -0.00344 0.04237 0.03894 -0.23001 D13 -1.02735 -0.00169 -0.03025 -0.04265 -0.07289 -1.10024 D14 -2.93844 0.00171 -0.02664 -0.03706 -0.06372 -3.00217 D15 0.89646 -0.00115 -0.03397 -0.03744 -0.07140 0.82506 D16 0.82485 0.00002 0.00033 0.00598 0.00631 0.83116 D17 2.91132 0.00017 0.00064 0.00631 0.00695 2.91827 D18 -1.28783 -0.00001 0.00018 0.00654 0.00672 -1.28111 D19 1.26777 0.00007 0.02233 0.01486 0.03718 1.30494 D20 -1.81351 -0.00019 0.02415 0.01037 0.03450 -1.77900 D21 -2.98063 0.00006 0.02216 0.00687 0.02906 -2.95157 D22 0.22128 -0.00020 0.02398 0.00238 0.02638 0.24767 D23 -0.84751 0.00071 0.02504 0.01323 0.03825 -0.80926 D24 2.35440 0.00044 0.02685 0.00874 0.03558 2.38998 D25 -3.01941 -0.00032 0.00068 0.00329 0.00400 -3.01540 D26 0.06324 0.00019 0.00326 0.01387 0.01715 0.08039 D27 0.06376 -0.00008 -0.00083 0.00737 0.00653 0.07030 D28 -3.13677 0.00042 0.00175 0.01794 0.01968 -3.11710 D29 3.07173 0.00013 -0.00244 0.00336 0.00094 3.07267 D30 -0.07397 0.00031 -0.00245 0.00574 0.00331 -0.07066 D31 -0.01070 -0.00007 -0.00028 -0.00129 -0.00158 -0.01228 D32 3.12678 0.00011 -0.00029 0.00109 0.00079 3.12757 D33 -0.07636 0.00015 0.00168 -0.01374 -0.01205 -0.08841 D34 3.01481 0.00034 0.00255 -0.01669 -0.01414 3.00067 D35 3.12422 -0.00041 -0.00096 -0.02421 -0.02517 3.09905 D36 -0.06780 -0.00022 -0.00009 -0.02716 -0.02725 -0.09505 D37 0.03200 -0.00004 -0.00126 0.01373 0.01247 0.04447 D38 -3.09357 0.00023 0.00064 0.01698 0.01761 -3.07596 D39 -3.05682 -0.00018 -0.00216 0.01689 0.01473 -3.04208 D40 0.10081 0.00009 -0.00026 0.02013 0.01987 0.12068 D41 -3.07281 -0.00013 -0.00163 -0.00667 -0.00829 -3.08110 D42 0.06682 -0.00028 -0.00671 0.00037 -0.00635 0.06047 D43 0.01711 0.00005 -0.00075 -0.00970 -0.01046 0.00665 D44 -3.12644 -0.00010 -0.00584 -0.00266 -0.00851 -3.13496 D45 0.02021 -0.00011 0.00020 -0.00775 -0.00755 0.01266 D46 3.13984 0.00016 0.00157 -0.00342 -0.00184 3.13800 D47 -3.13873 -0.00041 -0.00187 -0.01130 -0.01317 3.13128 D48 -0.01911 -0.00014 -0.00050 -0.00697 -0.00746 -0.02657 D49 -0.60371 -0.00042 0.00096 -0.01635 -0.01538 -0.61910 D50 1.52345 -0.00045 0.00147 -0.01931 -0.01784 1.50561 D51 -2.70386 -0.00017 0.00152 -0.01792 -0.01639 -2.72025 D52 2.55508 -0.00012 0.00301 -0.01285 -0.00984 2.54525 D53 -1.60094 -0.00016 0.00352 -0.01581 -0.01230 -1.61323 D54 0.45493 0.00013 0.00357 -0.01442 -0.01084 0.44409 D55 -0.03338 0.00018 0.00061 0.00164 0.00225 -0.03113 D56 3.11238 0.00000 0.00062 -0.00078 -0.00015 3.11223 D57 3.12953 -0.00008 -0.00072 -0.00258 -0.00329 3.12624 D58 -0.00788 -0.00026 -0.00070 -0.00501 -0.00570 -0.01358 D59 0.96622 -0.00050 -0.00183 0.00465 0.00283 0.96904 D60 3.03208 -0.00009 -0.00226 0.00635 0.00409 3.03616 D61 -1.07509 -0.00017 -0.00239 0.00529 0.00290 -1.07219 D62 -1.15627 -0.00029 -0.00269 0.00750 0.00481 -1.15145 D63 0.90959 0.00011 -0.00313 0.00920 0.00608 0.91567 D64 3.08561 0.00003 -0.00325 0.00813 0.00489 3.09050 D65 3.09094 -0.00039 -0.00229 0.00677 0.00448 3.09542 D66 -1.12639 0.00001 -0.00272 0.00847 0.00574 -1.12065 D67 1.04963 -0.00007 -0.00285 0.00741 0.00455 1.05419 D68 -0.87494 -0.00018 0.00076 0.00521 0.00597 -0.86897 D69 -3.01359 0.00002 -0.00025 0.01094 0.01069 -3.00290 D70 1.26639 -0.00004 0.00003 0.01037 0.01040 1.27679 D71 -3.00985 0.00003 0.00259 0.00282 0.00542 -3.00443 D72 1.13469 0.00023 0.00158 0.00855 0.01014 1.14483 D73 -0.86852 0.00018 0.00187 0.00799 0.00985 -0.85867 D74 1.23415 -0.00023 0.00214 0.00319 0.00533 1.23948 D75 -0.90449 -0.00003 0.00113 0.00892 0.01005 -0.89445 D76 -2.90770 -0.00009 0.00141 0.00835 0.00976 -2.89794 D77 0.38840 0.00024 0.00066 -0.00317 -0.00252 0.38588 D78 -2.75142 0.00038 0.00528 -0.00955 -0.00428 -2.75570 D79 2.52909 0.00005 0.00114 -0.00729 -0.00615 2.52295 D80 -0.61072 0.00019 0.00577 -0.01367 -0.00791 -0.61863 D81 -1.75964 -0.00004 0.00114 -0.00820 -0.00706 -1.76670 D82 1.38373 0.00011 0.00577 -0.01458 -0.00882 1.37491 Item Value Threshold Converged? Maximum Force 0.009592 0.000450 NO RMS Force 0.001088 0.000300 NO Maximum Displacement 0.190303 0.001800 NO RMS Displacement 0.049587 0.001200 NO Predicted change in Energy=-4.248461D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.708408 0.765782 0.472604 2 1 0 1.542982 1.240152 1.432816 3 1 0 0.972835 -0.006960 0.313086 4 1 0 1.620479 1.507863 -0.311259 5 8 0 3.015186 0.216275 0.502408 6 15 0 3.499234 -0.654183 -0.790179 7 7 0 4.335595 0.377408 -1.697298 8 8 0 2.384005 -1.344839 -1.407807 9 8 0 4.541305 -1.605685 -0.051570 10 6 0 4.212916 -2.964540 0.213352 11 1 0 3.804290 -3.432395 -0.667693 12 1 0 5.132381 -3.452129 0.500206 13 1 0 3.492535 -3.025757 1.019848 14 16 0 5.761823 0.915356 -1.587283 15 6 0 5.734134 1.820410 -0.008805 16 8 0 6.010851 1.961799 -2.530915 17 8 0 6.796565 -0.049279 -1.350564 18 6 0 5.740591 1.141231 1.167111 19 6 0 5.560241 1.853917 2.423189 20 6 0 5.482499 3.318858 2.429669 21 6 0 5.529708 3.958967 1.253478 22 6 0 5.637723 3.207697 0.030201 23 1 0 5.836991 0.069742 1.165926 24 1 0 5.473935 5.029881 1.194821 25 1 0 5.647103 3.734156 -0.909319 26 6 0 5.382890 3.993486 3.773633 27 6 0 4.552770 3.154606 4.735112 28 7 0 5.148318 1.757617 4.826285 29 6 0 5.409951 1.127044 3.530980 30 1 0 6.379329 4.152170 4.179536 31 1 0 4.921028 4.968258 3.682932 32 1 0 4.543064 3.551122 5.739228 33 1 0 4.524738 1.163535 5.360166 34 1 0 5.466082 0.055832 3.565568 35 1 0 3.539523 3.020694 4.384796 36 1 0 6.010990 1.785907 5.361744 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083697 0.000000 3 H 1.078723 1.770354 0.000000 4 H 1.082985 1.766202 1.761799 0.000000 5 O 1.417925 2.020239 2.063219 2.067718 0.000000 6 P 2.611126 3.515271 2.831745 2.904054 1.631803 7 N 3.429492 4.282596 3.936691 3.251290 2.570632 8 O 2.906389 3.931747 2.596689 3.150126 2.546446 9 O 3.731476 4.392281 3.927196 4.277013 2.440383 10 C 4.500564 5.127873 4.388092 5.195992 3.411114 11 H 4.828839 5.599852 4.551117 5.413153 3.912112 12 H 5.432782 5.980890 5.404259 6.131349 4.235529 13 H 4.225915 4.708427 3.995189 5.082337 3.317587 14 S 4.549250 5.198567 5.234164 4.373789 3.521298 15 C 4.189327 4.469980 5.110075 4.136584 3.198010 16 O 5.381691 6.016127 6.111134 4.940476 4.606725 17 O 5.466041 6.083582 6.056844 5.504245 4.219343 18 C 4.108747 4.207173 4.977871 4.392644 2.953847 19 C 4.452576 4.182812 5.381421 4.808190 3.584491 20 C 4.959038 4.564485 5.989829 5.070265 4.407719 21 C 5.040687 4.828881 6.113755 4.872205 4.571068 22 C 4.647384 4.754520 5.672321 4.375418 4.006156 23 H 4.243862 4.458655 4.938951 4.693532 2.902467 24 H 5.734398 5.465443 6.812277 5.433416 5.449374 25 H 5.121940 5.343169 6.110565 4.639802 4.614699 26 C 5.900566 5.273060 6.886766 6.084440 5.529400 27 C 5.653835 4.860979 6.508897 6.064318 5.377149 28 N 5.636599 4.978137 6.396667 6.237177 5.061808 29 C 4.815142 4.400970 5.597214 5.409984 3.966945 30 H 6.857585 6.278103 7.840790 7.057355 6.350591 31 H 6.187725 5.511170 7.190055 6.230693 6.027380 32 H 6.597782 5.734654 7.406045 7.023162 6.393739 33 H 5.654926 4.931614 6.281647 6.381093 5.174347 34 H 4.918390 4.619735 5.547238 5.650384 3.926268 35 H 4.872665 3.983804 5.686247 5.293801 4.817949 36 H 6.592159 5.974732 7.354341 7.178918 5.920451 6 7 8 9 10 6 P 0.000000 7 N 1.608274 0.000000 8 O 1.449899 2.618901 0.000000 9 O 1.592737 2.585226 2.561516 0.000000 10 C 2.618046 3.851525 2.931980 1.422852 0.000000 11 H 2.797593 3.982081 2.631135 2.063896 1.078009 12 H 3.487228 4.486563 3.954081 2.015734 1.079557 13 H 2.983389 4.435670 3.154019 2.065057 1.083113 14 S 2.866729 1.528273 4.068212 3.194327 4.549175 15 C 3.424753 2.624724 4.816573 3.628057 5.025854 16 O 4.022654 2.451876 5.034803 4.586247 5.918816 17 O 3.398872 2.521639 4.599178 3.032488 4.197597 18 C 3.475367 3.280592 4.906875 3.235587 4.483392 19 C 4.567718 4.545135 5.915830 4.373958 5.469569 20 C 5.485054 5.196093 6.788001 5.594061 6.782698 21 C 5.438796 4.791717 6.716267 5.800469 7.123956 22 C 4.490020 3.562349 5.777554 4.937354 6.337202 23 H 3.132973 3.247599 4.533018 2.442981 3.570978 24 H 6.336264 5.595147 7.547078 6.815719 8.152559 25 H 4.887234 3.689000 6.057433 5.520183 6.941888 26 C 6.780661 6.641080 8.021119 6.833093 7.903074 27 C 6.793059 7.009700 7.917323 6.750765 7.616151 28 N 6.330949 6.717338 7.492033 5.955983 6.667301 29 C 5.049359 5.389907 6.297474 4.588793 5.401908 30 H 7.489596 7.277559 8.797621 7.377906 8.430393 31 H 7.324074 7.096867 8.497488 7.570167 8.687272 32 H 7.836283 8.088104 8.928162 7.754096 8.549746 33 H 6.494806 7.103631 7.528621 6.079124 6.605145 34 H 4.831681 5.392510 6.016272 4.086507 4.682993 35 H 6.347182 6.679264 7.344886 6.487550 7.326489 36 H 7.078779 7.390595 8.293577 6.554910 7.232273 11 12 13 14 15 11 H 0.000000 12 H 1.768673 0.000000 13 H 1.763616 1.772262 0.000000 14 S 4.855978 4.881468 5.242058 0.000000 15 C 5.634749 5.331123 5.437668 1.819748 0.000000 16 O 6.118647 6.266580 6.620087 1.430909 2.541181 17 O 4.567877 4.215952 5.039334 1.434311 2.534722 18 C 5.294698 4.681201 4.737007 2.763721 1.357978 19 C 6.370401 5.659951 5.482335 4.123762 2.438433 20 C 7.615081 7.049232 6.797183 4.689430 2.873121 21 C 7.829444 7.459867 7.279493 4.169816 2.491701 22 C 6.923826 6.695488 6.666122 2.808289 1.391180 23 H 4.445109 3.652838 3.885862 2.881123 2.110785 24 H 8.824216 8.517255 8.297582 4.975168 3.437604 25 H 7.403634 7.341280 7.352569 2.901453 2.116819 26 C 8.795514 8.137276 7.773452 6.193375 4.376353 27 C 8.552140 7.868882 7.288633 6.815330 5.067588 28 N 7.676355 6.771755 6.333344 6.497664 4.870854 29 C 6.402772 5.498314 5.218048 5.134710 3.621592 30 H 9.362269 8.539187 8.357024 6.641873 4.836898 31 H 9.526071 9.004295 8.546163 6.701352 4.919249 32 H 9.505995 8.765852 8.162812 7.881015 6.119959 33 H 7.614244 6.729992 6.119965 7.061092 5.542560 34 H 5.731472 4.670501 4.457776 5.232410 3.995213 35 H 8.200007 7.715223 6.919875 6.710946 5.055762 36 H 8.273713 7.200245 6.953186 7.007776 5.377791 16 17 18 19 20 16 O 0.000000 17 O 2.460693 0.000000 18 C 3.797600 2.978437 0.000000 19 C 4.975724 4.403619 1.455396 0.000000 20 C 5.169929 5.230802 2.530360 1.467017 0.000000 21 C 4.306020 4.944896 2.826935 2.408400 1.339923 22 C 2.872421 3.722543 2.360811 2.750475 2.407052 23 H 4.156530 2.695862 1.075818 2.200132 3.504208 24 H 4.856183 5.833198 3.897880 3.406330 2.110100 25 H 2.429637 3.978736 3.323185 3.827330 3.368740 26 C 6.653526 6.678310 3.880369 2.536318 1.507078 27 C 7.506260 7.234290 4.265586 2.837566 2.491273 28 N 7.410401 6.643422 3.757695 2.440046 2.879742 29 C 6.148534 5.209214 2.386923 1.333467 2.454017 30 H 7.068498 6.957606 4.306790 3.006265 2.135591 31 H 6.988448 7.350470 4.652652 3.419747 2.146261 32 H 8.548427 8.264763 5.305271 3.861512 3.448139 33 H 8.069382 7.187908 4.365834 3.189785 3.761719 34 H 6.410662 5.094074 2.646893 2.132371 3.455123 35 H 7.419958 7.275124 4.327884 3.048373 2.772468 36 H 7.894619 7.002865 4.252490 2.973703 3.350568 21 22 23 24 25 21 C 0.000000 22 C 1.439611 0.000000 23 H 3.902327 3.343104 0.000000 24 H 1.073969 2.168759 4.973492 0.000000 25 H 2.177617 1.077008 4.215523 2.477155 0.000000 26 C 2.524664 3.833495 4.733088 2.780769 4.697563 27 C 3.704481 4.828677 4.889243 4.110823 5.778672 28 N 4.213828 5.034349 4.089184 4.899109 6.087088 29 C 3.636089 4.078781 2.625592 4.549052 5.154564 30 H 3.053031 4.319605 5.103156 3.240161 5.158230 31 H 2.700260 4.117726 5.582990 2.549549 4.810298 32 H 4.611047 5.823161 5.891464 4.868766 6.742076 33 H 5.068460 5.816000 4.528802 5.761919 6.868351 34 H 4.536989 4.739465 2.428178 5.510142 5.795468 35 H 3.827054 4.837345 4.934330 4.237301 5.742698 36 H 4.672437 5.530476 4.536562 5.308017 6.576802 26 27 28 29 30 26 C 0.000000 27 C 1.522256 0.000000 28 N 2.482380 1.521369 0.000000 29 C 2.876822 2.509123 1.464202 0.000000 30 H 1.087579 2.154093 2.769035 3.242176 0.000000 31 H 1.082462 2.128857 3.415718 3.875185 1.743347 32 H 2.182787 1.079615 2.101537 3.391756 2.483096 33 H 3.355911 2.087065 1.013318 2.032450 3.710166 34 H 3.944025 3.435749 2.141601 1.073239 4.241576 35 H 2.172061 1.080427 2.092485 2.795249 3.063800 36 H 2.791059 2.095807 1.015737 2.036430 2.670672 31 32 33 34 35 31 H 0.000000 32 H 2.525764 0.000000 33 H 4.176850 2.417560 0.000000 34 H 4.943965 4.218272 2.309484 0.000000 35 H 2.488810 1.767182 2.317550 3.629487 0.000000 36 H 3.759493 2.326647 1.611302 2.552712 2.930405 36 36 H 0.000000 Stoichiometry C11H16N2O5PS(1+) Framework group C1[X(C11H16N2O5PS)] Deg. of freedom 102 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 0.753994 -1.757693 -2.365646 2 1 0 -0.252207 -2.126109 -2.527601 3 1 0 1.469044 -2.537198 -2.577116 4 1 0 0.936768 -0.918727 -3.025635 5 8 0 0.834460 -1.357794 -1.007663 6 15 0 2.282847 -0.850213 -0.453301 7 7 0 2.228688 0.753928 -0.554997 8 8 0 3.372243 -1.532309 -1.124248 9 8 0 2.096190 -1.245676 1.078227 10 6 0 2.760667 -2.384166 1.613785 11 1 0 3.800257 -2.382847 1.328559 12 1 0 2.670042 -2.315551 2.687340 13 1 0 2.291585 -3.293538 1.258626 14 16 0 1.573802 1.815160 0.328479 15 6 0 -0.197564 1.421625 0.191098 16 8 0 1.640725 3.116306 -0.263163 17 8 0 1.788480 1.697293 1.741727 18 6 0 -0.710345 0.347383 0.844676 19 6 0 -2.088062 -0.059900 0.611879 20 6 0 -2.958077 0.754355 -0.243807 21 6 0 -2.430925 1.836173 -0.833022 22 6 0 -1.043210 2.160847 -0.629765 23 1 0 -0.083604 -0.227829 1.503244 24 1 0 -3.017575 2.468583 -1.472794 25 1 0 -0.626321 3.017847 -1.131461 26 6 0 -4.395599 0.319737 -0.369985 27 6 0 -4.500546 -1.198821 -0.354846 28 7 0 -3.837029 -1.736016 0.904413 29 6 0 -2.491935 -1.211732 1.148820 30 1 0 -4.980055 0.743603 0.443389 31 1 0 -4.829416 0.683955 -1.292412 32 1 0 -5.521273 -1.550139 -0.338660 33 1 0 -3.790295 -2.746865 0.851365 34 1 0 -1.886358 -1.830231 1.783311 35 1 0 -3.971479 -1.649695 -1.181964 36 1 0 -4.421434 -1.539400 1.711590 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4457879 0.2232371 0.1837498 Standard basis: 6-31G(d) (6D, 7F) There are 340 symmetry adapted cartesian basis functions of A symmetry. There are 340 symmetry adapted basis functions of A symmetry. 340 basis functions, 672 primitive gaussians, 340 cartesian basis functions 83 alpha electrons 83 beta electrons nuclear repulsion energy 2086.4349503242 Hartrees. NAtoms= 36 NActive= 36 NUniq= 36 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= 340 RedAO= T EigKep= 3.96D-04 NBF= 340 NBsUse= 340 1.00D-06 EigRej= -1.00D+00 NBFU= 340 Initial guess from the checkpoint file: "gau.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999991 -0.001981 -0.002077 -0.003118 Ang= -0.49 deg. ExpMin= 9.98D-02 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 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) = -1646.91522271 A.U. after 14 cycles NFock= 14 Conv=0.40D-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 0.000132663 0.001435314 0.000012518 2 1 -0.000216987 -0.000146288 -0.000069349 3 1 0.000088977 -0.000082303 0.000158483 4 1 0.000095391 -0.000047544 -0.000081063 5 8 -0.001519143 -0.001487635 0.000376516 6 15 0.001484827 0.002699901 -0.003358611 7 7 -0.001588698 -0.001127533 0.001646588 8 8 -0.000109648 0.000185361 0.000536111 9 8 0.000483844 -0.000921536 0.002276371 10 6 0.000501293 -0.000710354 -0.000290220 11 1 0.000083768 0.000026038 0.000044774 12 1 -0.000097030 0.000056936 -0.000001045 13 1 0.000141896 -0.000022098 -0.000045326 14 16 0.000010279 -0.004350583 -0.000625844 15 6 0.000925201 0.000961295 0.000009572 16 8 0.000644520 0.002651573 -0.000147308 17 8 -0.000767823 0.001000647 0.000280691 18 6 -0.000215143 -0.000555441 -0.001654474 19 6 -0.000251719 -0.003624167 0.005007152 20 6 -0.000183176 -0.000200834 0.001891881 21 6 -0.000171465 0.000147969 -0.001359072 22 6 -0.000294100 0.001454252 0.000597763 23 1 -0.000279086 -0.000187495 0.000544782 24 1 0.000229631 0.000060530 0.000202153 25 1 0.000092936 -0.000738881 -0.000220423 26 6 -0.000377296 -0.000401691 0.000225764 27 6 -0.000160770 -0.000004283 -0.000100346 28 7 -0.000691286 0.000228672 -0.000974433 29 6 0.001970768 0.003543847 -0.004303820 30 1 0.000169973 0.000005224 -0.000079896 31 1 -0.000006772 -0.000235039 0.000051729 32 1 -0.000022117 0.000416772 -0.000198511 33 1 -0.000018594 -0.000000195 0.000216227 34 1 -0.000370548 -0.000121943 -0.000531062 35 1 0.000063781 0.000048188 0.000219721 36 1 0.000221650 0.000043324 -0.000257994 ------------------------------------------------------------------- Cartesian Forces: Max 0.005007152 RMS 0.001218120 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006145532 RMS 0.000712173 Search for a local minimum. Step number 17 out of a maximum of 195 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 14 15 16 17 DE= -5.51D-04 DEPred=-4.25D-04 R= 1.30D+00 TightC=F SS= 1.41D+00 RLast= 2.60D-01 DXNew= 4.1010D+00 7.8063D-01 Trust test= 1.30D+00 RLast= 2.60D-01 DXMaxT set to 2.44D+00 ITU= 1 1 1 1 1 1 1 0 0 0 0 0 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00228 0.00250 0.00310 0.00327 0.00632 Eigenvalues --- 0.00793 0.00907 0.01049 0.01207 0.01257 Eigenvalues --- 0.01408 0.01580 0.01683 0.01854 0.02107 Eigenvalues --- 0.02169 0.02391 0.02446 0.03425 0.03584 Eigenvalues --- 0.03769 0.04577 0.05192 0.05795 0.06120 Eigenvalues --- 0.07793 0.08025 0.09038 0.09733 0.09752 Eigenvalues --- 0.09802 0.09823 0.10167 0.10219 0.10713 Eigenvalues --- 0.12029 0.12243 0.13092 0.13546 0.14715 Eigenvalues --- 0.15661 0.15788 0.15938 0.15992 0.15997 Eigenvalues --- 0.16000 0.16007 0.16026 0.16079 0.16163 Eigenvalues --- 0.16880 0.17332 0.19153 0.19355 0.19878 Eigenvalues --- 0.20755 0.21504 0.22074 0.22514 0.22850 Eigenvalues --- 0.23425 0.23917 0.24367 0.24795 0.25190 Eigenvalues --- 0.26479 0.27333 0.30598 0.30928 0.32227 Eigenvalues --- 0.33091 0.33406 0.33534 0.33583 0.33675 Eigenvalues --- 0.33719 0.33831 0.33949 0.34142 0.34373 Eigenvalues --- 0.34743 0.34816 0.34853 0.35193 0.35667 Eigenvalues --- 0.37266 0.37480 0.37604 0.37968 0.41226 Eigenvalues --- 0.41848 0.42987 0.45626 0.48279 0.50429 Eigenvalues --- 0.51835 0.54468 0.57443 0.59015 0.67916 Eigenvalues --- 0.71308 1.07083 RFO step: Lambda=-7.17524607D-04 EMin= 2.27792423D-03 Quartic linear search produced a step of 0.41067. Iteration 1 RMS(Cart)= 0.09565941 RMS(Int)= 0.00332122 Iteration 2 RMS(Cart)= 0.00580339 RMS(Int)= 0.00002481 Iteration 3 RMS(Cart)= 0.00002184 RMS(Int)= 0.00002040 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002040 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04789 -0.00009 0.00000 -0.00076 -0.00075 2.04714 R2 2.03849 -0.00003 -0.00016 -0.00002 -0.00018 2.03831 R3 2.04655 0.00002 0.00035 0.00136 0.00171 2.04826 R4 2.67949 0.00036 0.00065 0.00033 0.00098 2.68047 R5 3.08366 0.00056 0.00030 -0.00372 -0.00343 3.08024 R6 3.03920 -0.00144 0.00336 0.00820 0.01156 3.05075 R7 2.73991 -0.00023 -0.00000 -0.00290 -0.00290 2.73701 R8 3.00984 0.00259 -0.00108 -0.00180 -0.00288 3.00695 R9 2.88802 0.00045 0.00351 -0.00168 0.00183 2.88985 R10 2.68880 0.00042 0.00182 0.00443 0.00624 2.69505 R11 2.03714 -0.00008 -0.00033 -0.00061 -0.00094 2.03621 R12 2.04007 -0.00011 -0.00026 -0.00057 -0.00083 2.03924 R13 2.04679 -0.00013 -0.00036 -0.00169 -0.00205 2.04473 R14 3.43882 -0.00021 -0.00217 -0.00156 -0.00373 3.43509 R15 2.70403 0.00215 -0.00076 0.00136 0.00061 2.70463 R16 2.71046 -0.00118 -0.00098 -0.00231 -0.00329 2.70717 R17 2.56621 -0.00060 -0.00056 -0.00195 -0.00249 2.56371 R18 2.62895 0.00045 -0.00008 0.00203 0.00195 2.63090 R19 2.75030 0.00013 -0.00069 0.00070 0.00001 2.75031 R20 2.03300 0.00016 0.00048 0.00051 0.00100 2.03400 R21 2.77226 0.00037 -0.00010 -0.00118 -0.00129 2.77097 R22 2.51989 -0.00615 -0.00220 -0.00147 -0.00366 2.51622 R23 2.53209 0.00117 0.00062 0.00015 0.00076 2.53285 R24 2.84796 -0.00062 -0.00002 -0.00088 -0.00092 2.84705 R25 2.72047 -0.00022 0.00031 -0.00020 0.00011 2.72058 R26 2.02951 0.00004 0.00002 -0.00009 -0.00007 2.02944 R27 2.03525 -0.00017 -0.00004 -0.00039 -0.00043 2.03482 R28 2.87665 -0.00097 -0.00030 0.00008 -0.00022 2.87643 R29 2.05523 0.00013 -0.00002 0.00006 0.00003 2.05526 R30 2.04556 -0.00021 -0.00022 -0.00033 -0.00055 2.04500 R31 2.87497 -0.00023 -0.00012 -0.00130 -0.00142 2.87355 R32 2.04018 -0.00003 -0.00007 -0.00001 -0.00008 2.04010 R33 2.04171 -0.00014 -0.00004 0.00006 0.00002 2.04173 R34 2.76694 -0.00002 -0.00018 0.00043 0.00026 2.76720 R35 1.91489 0.00013 -0.00002 0.00027 0.00025 1.91514 R36 1.91946 0.00005 -0.00005 -0.00005 -0.00010 1.91937 R37 2.02813 0.00009 -0.00011 -0.00011 -0.00022 2.02791 A1 1.91825 -0.00018 -0.00022 0.00012 -0.00010 1.91815 A2 1.90603 0.00010 -0.00047 0.00197 0.00150 1.90753 A3 1.86680 0.00033 0.00138 0.00218 0.00356 1.87036 A4 1.90547 0.00013 0.00031 0.00317 0.00347 1.90894 A5 1.93257 -0.00025 -0.00055 -0.00376 -0.00431 1.92826 A6 1.93434 -0.00012 -0.00044 -0.00365 -0.00409 1.93025 A7 2.05269 0.00078 -0.00149 -0.00740 -0.00889 2.04380 A8 1.83266 0.00093 0.00056 -0.00053 0.00004 1.83270 A9 1.94267 -0.00098 -0.00062 0.00242 0.00179 1.94447 A10 1.71673 -0.00029 -0.00138 -0.00797 -0.00934 1.70739 A11 2.05474 -0.00060 -0.00318 -0.00390 -0.00710 2.04764 A12 1.88022 0.00074 0.00250 0.00766 0.01016 1.89038 A13 2.00008 0.00031 0.00232 0.00151 0.00383 2.00391 A14 2.30567 0.00179 -0.01355 -0.00502 -0.01857 2.28709 A15 2.10119 0.00150 0.00213 0.00284 0.00497 2.10616 A16 1.92815 0.00001 0.00011 -0.00248 -0.00237 1.92578 A17 1.85902 -0.00004 -0.00016 -0.00215 -0.00232 1.85670 A18 1.92423 0.00005 -0.00081 -0.00190 -0.00271 1.92152 A19 1.92196 -0.00001 0.00025 0.00117 0.00142 1.92338 A20 1.90913 0.00005 0.00023 0.00196 0.00219 1.91132 A21 1.92100 -0.00006 0.00037 0.00331 0.00368 1.92468 A22 1.79600 0.00107 -0.00294 -0.00191 -0.00486 1.79114 A23 1.95235 0.00097 -0.00161 0.00439 0.00270 1.95505 A24 2.03577 0.00002 -0.00014 0.00494 0.00478 2.04055 A25 1.78335 -0.00229 -0.00144 -0.01072 -0.01217 1.77118 A26 1.77451 -0.00087 0.00208 -0.00133 0.00075 1.77526 A27 2.06590 0.00048 0.00322 0.00025 0.00343 2.06933 A28 2.09706 -0.00114 -0.00061 0.00601 0.00540 2.10245 A29 2.11921 0.00065 -0.00006 -0.00623 -0.00630 2.11291 A30 2.06552 0.00049 0.00072 -0.00019 0.00053 2.06605 A31 2.09652 -0.00018 -0.00038 -0.00048 -0.00094 2.09559 A32 2.09163 0.00066 0.00003 0.00042 0.00036 2.09199 A33 2.09413 -0.00049 0.00059 -0.00103 -0.00052 2.09361 A34 2.09367 0.00017 0.00011 0.00020 0.00029 2.09395 A35 2.05333 -0.00044 -0.00063 -0.00094 -0.00157 2.05176 A36 2.13493 0.00027 0.00048 0.00005 0.00044 2.13538 A37 2.06156 -0.00021 0.00011 0.00031 0.00043 2.06199 A38 2.04255 0.00016 -0.00097 -0.00184 -0.00288 2.03967 A39 2.17886 0.00004 0.00082 0.00168 0.00255 2.18141 A40 2.09352 -0.00015 -0.00039 -0.00068 -0.00111 2.09241 A41 2.12055 -0.00012 0.00027 0.00025 0.00053 2.12108 A42 2.06901 0.00027 0.00016 0.00045 0.00062 2.06964 A43 2.15247 -0.00012 -0.00041 -0.00001 -0.00042 2.15204 A44 2.05148 -0.00071 0.00017 -0.00136 -0.00118 2.05030 A45 2.07924 0.00083 0.00024 0.00136 0.00160 2.08084 A46 1.93116 -0.00044 -0.00068 -0.00170 -0.00246 1.92870 A47 1.91514 -0.00012 -0.00007 -0.00170 -0.00176 1.91338 A48 1.93541 0.00033 0.00074 0.00134 0.00210 1.93751 A49 1.92229 0.00038 -0.00041 0.00115 0.00076 1.92305 A50 1.89283 -0.00011 0.00030 0.00047 0.00079 1.89363 A51 1.86586 -0.00002 0.00016 0.00057 0.00072 1.86658 A52 1.90753 -0.00085 -0.00010 -0.00048 -0.00063 1.90689 A53 1.97137 -0.00014 0.00000 -0.00068 -0.00066 1.97071 A54 1.95511 0.00038 -0.00025 0.00015 -0.00009 1.95502 A55 1.85983 0.00075 0.00047 0.00111 0.00160 1.86144 A56 1.84703 0.00006 0.00015 0.00101 0.00117 1.84820 A57 1.91628 -0.00018 -0.00022 -0.00094 -0.00117 1.91511 A58 1.99586 0.00037 0.00066 0.00229 0.00292 1.99878 A59 1.90606 -0.00023 -0.00065 0.00020 -0.00043 1.90564 A60 1.91610 0.00003 0.00071 -0.00058 0.00013 1.91623 A61 1.90029 0.00005 -0.00147 -0.00075 -0.00221 1.89808 A62 1.90349 -0.00033 0.00061 -0.00122 -0.00060 1.90288 A63 1.83510 0.00009 0.00007 -0.00014 -0.00008 1.83502 A64 2.11802 0.00035 0.00022 0.00052 0.00070 2.11871 A65 2.17117 -0.00064 0.00025 0.00059 0.00086 2.17203 A66 1.99400 0.00029 -0.00046 -0.00111 -0.00156 1.99244 D1 3.07071 -0.00012 -0.00676 -0.00619 -0.01295 3.05776 D2 0.98090 0.00005 -0.00702 -0.00553 -0.01254 0.96835 D3 -1.13643 0.00013 -0.00674 -0.00454 -0.01129 -1.14772 D4 1.68655 -0.00129 -0.04021 -0.14774 -0.18796 1.49859 D5 -0.55500 -0.00056 -0.03620 -0.14405 -0.18024 -0.73524 D6 -2.65967 -0.00036 -0.03787 -0.14244 -0.18031 -2.83999 D7 1.37198 0.00137 0.02022 0.07216 0.09238 1.46436 D8 -2.73892 0.00042 0.01766 0.07225 0.08994 -2.64898 D9 -0.44504 0.00106 0.02064 0.07848 0.09911 -0.34593 D10 1.83144 -0.00022 0.01541 0.06874 0.08416 1.91560 D11 -2.55343 0.00086 0.01614 0.06710 0.08320 -2.47023 D12 -0.23001 0.00098 0.01599 0.07005 0.08608 -0.14393 D13 -1.10024 0.00000 -0.02993 0.02237 -0.00756 -1.10780 D14 -3.00217 0.00171 -0.02617 0.03391 0.00776 -2.99441 D15 0.82506 -0.00036 -0.02932 0.02172 -0.00763 0.81743 D16 0.83116 0.00005 0.00259 -0.00951 -0.00692 0.82424 D17 2.91827 0.00002 0.00285 -0.01076 -0.00790 2.91037 D18 -1.28111 -0.00005 0.00276 -0.00910 -0.00634 -1.28745 D19 1.30494 -0.00022 0.01527 -0.03364 -0.01840 1.28655 D20 -1.77900 -0.00022 0.01417 -0.02524 -0.01110 -1.79010 D21 -2.95157 0.00038 0.01193 -0.03342 -0.02147 -2.97304 D22 0.24767 0.00039 0.01084 -0.02502 -0.01417 0.23350 D23 -0.80926 -0.00031 0.01571 -0.03779 -0.02208 -0.83133 D24 2.38998 -0.00031 0.01461 -0.02939 -0.01477 2.37521 D25 -3.01540 -0.00011 0.00164 0.01976 0.02142 -2.99398 D26 0.08039 -0.00010 0.00704 -0.00770 -0.00065 0.07974 D27 0.07030 -0.00010 0.00268 0.01141 0.01408 0.08438 D28 -3.11710 -0.00009 0.00808 -0.01606 -0.00798 -3.12508 D29 3.07267 -0.00003 0.00039 -0.01247 -0.01206 3.06061 D30 -0.07066 -0.00007 0.00136 -0.01442 -0.01304 -0.08370 D31 -0.01228 0.00002 -0.00065 -0.00442 -0.00507 -0.01736 D32 3.12757 -0.00002 0.00033 -0.00637 -0.00605 3.12152 D33 -0.08841 0.00018 -0.00495 -0.01155 -0.01648 -0.10489 D34 3.00067 0.00015 -0.00580 -0.02608 -0.03187 2.96881 D35 3.09905 0.00015 -0.01034 0.01592 0.00558 3.10463 D36 -0.09505 0.00011 -0.01119 0.00138 -0.00980 -0.10486 D37 0.04447 -0.00017 0.00512 0.00391 0.00902 0.05349 D38 -3.07596 -0.00012 0.00723 -0.00356 0.00366 -3.07229 D39 -3.04208 -0.00011 0.00605 0.01918 0.02523 -3.01685 D40 0.12068 -0.00006 0.00816 0.01171 0.01987 0.14055 D41 -3.08110 0.00027 -0.00341 0.01764 0.01421 -3.06689 D42 0.06047 -0.00002 -0.00261 0.01585 0.01323 0.07370 D43 0.00665 0.00023 -0.00429 0.00274 -0.00157 0.00508 D44 -3.13496 -0.00006 -0.00350 0.00095 -0.00256 -3.13752 D45 0.01266 0.00009 -0.00310 0.00308 -0.00001 0.01265 D46 3.13800 0.00017 -0.00076 0.00474 0.00399 -3.14120 D47 3.13128 0.00004 -0.00541 0.01114 0.00575 3.13703 D48 -0.02657 0.00012 -0.00307 0.01280 0.00975 -0.01682 D49 -0.61910 -0.00026 -0.00632 -0.01476 -0.02107 -0.64017 D50 1.50561 -0.00015 -0.00733 -0.01556 -0.02289 1.48272 D51 -2.72025 -0.00006 -0.00673 -0.01510 -0.02182 -2.74207 D52 2.54525 -0.00021 -0.00404 -0.02277 -0.02681 2.51844 D53 -1.61323 -0.00010 -0.00505 -0.02356 -0.02863 -1.64186 D54 0.44409 -0.00000 -0.00445 -0.02311 -0.02756 0.41653 D55 -0.03113 -0.00002 0.00093 -0.00317 -0.00224 -0.03337 D56 3.11223 0.00002 -0.00006 -0.00118 -0.00124 3.11098 D57 3.12624 -0.00009 -0.00135 -0.00478 -0.00612 3.12012 D58 -0.01358 -0.00005 -0.00234 -0.00279 -0.00513 -0.01871 D59 0.96904 -0.00037 0.00116 0.00480 0.00594 0.97499 D60 3.03616 -0.00009 0.00168 0.00544 0.00711 3.04327 D61 -1.07219 -0.00013 0.00119 0.00377 0.00496 -1.06723 D62 -1.15145 -0.00018 0.00198 0.00730 0.00927 -1.14218 D63 0.91567 0.00009 0.00250 0.00794 0.01044 0.92610 D64 3.09050 0.00005 0.00201 0.00626 0.00828 3.09878 D65 3.09542 -0.00030 0.00184 0.00569 0.00752 3.10294 D66 -1.12065 -0.00002 0.00236 0.00634 0.00868 -1.11196 D67 1.05419 -0.00007 0.00187 0.00466 0.00653 1.06072 D68 -0.86897 0.00001 0.00245 0.00847 0.01092 -0.85805 D69 -3.00290 -0.00014 0.00439 0.00769 0.01208 -2.99081 D70 1.27679 -0.00014 0.00427 0.00807 0.01234 1.28914 D71 -3.00443 0.00022 0.00222 0.00889 0.01112 -2.99331 D72 1.14483 0.00007 0.00416 0.00812 0.01228 1.15711 D73 -0.85867 0.00007 0.00405 0.00850 0.01254 -0.84612 D74 1.23948 0.00004 0.00219 0.00896 0.01115 1.25063 D75 -0.89445 -0.00011 0.00413 0.00819 0.01231 -0.88214 D76 -2.89794 -0.00011 0.00401 0.00857 0.01257 -2.88537 D77 0.38588 0.00001 -0.00103 -0.01240 -0.01345 0.37243 D78 -2.75570 0.00027 -0.00176 -0.01078 -0.01256 -2.76825 D79 2.52295 0.00000 -0.00252 -0.01112 -0.01365 2.50930 D80 -0.61863 0.00027 -0.00325 -0.00950 -0.01276 -0.63139 D81 -1.76670 -0.00004 -0.00290 -0.01234 -0.01524 -1.78193 D82 1.37491 0.00022 -0.00362 -0.01072 -0.01434 1.36057 Item Value Threshold Converged? Maximum Force 0.006146 0.000450 NO RMS Force 0.000712 0.000300 NO Maximum Displacement 0.429332 0.001800 NO RMS Displacement 0.095044 0.001200 NO Predicted change in Energy=-4.938032D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.671413 0.866017 0.378416 2 1 0 1.427925 1.328510 1.327283 3 1 0 0.904939 0.156829 0.108206 4 1 0 1.738846 1.631324 -0.386163 5 8 0 2.919068 0.210863 0.540017 6 15 0 3.461923 -0.673155 -0.717237 7 7 0 4.239530 0.378905 -1.663150 8 8 0 2.395539 -1.446454 -1.319393 9 8 0 4.544925 -1.530733 0.072458 10 6 0 4.342652 -2.923451 0.303422 11 1 0 4.031483 -3.412407 -0.604946 12 1 0 5.291360 -3.318229 0.632966 13 1 0 3.590461 -3.068153 1.067653 14 16 0 5.670910 0.914019 -1.604977 15 6 0 5.698813 1.802426 -0.019338 16 8 0 5.882521 1.982194 -2.533761 17 8 0 6.715769 -0.048011 -1.417815 18 6 0 5.725657 1.118361 1.151925 19 6 0 5.562566 1.825681 2.413392 20 6 0 5.501275 3.290647 2.429281 21 6 0 5.536286 3.937629 1.255970 22 6 0 5.615877 3.191380 0.027384 23 1 0 5.804859 0.044961 1.143962 24 1 0 5.495131 5.009528 1.204276 25 1 0 5.614680 3.720772 -0.910270 26 6 0 5.424160 3.954209 3.779673 27 6 0 4.570492 3.128394 4.731613 28 7 0 5.130588 1.716934 4.811346 29 6 0 5.394677 1.093618 3.512876 30 1 0 6.426210 4.076533 4.184398 31 1 0 4.992474 4.943488 3.701795 32 1 0 4.567639 3.517441 5.738643 33 1 0 4.485236 1.131273 5.328651 34 1 0 5.436140 0.021656 3.540600 35 1 0 3.554884 3.024178 4.378020 36 1 0 5.986091 1.716826 5.358825 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083298 0.000000 3 H 1.078630 1.769886 0.000000 4 H 1.083892 1.767559 1.764634 0.000000 5 O 1.418445 2.022975 2.060605 2.066021 0.000000 6 P 2.602966 3.510537 2.812187 2.896416 1.629990 7 N 3.316699 4.213023 3.782395 3.074520 2.574064 8 O 2.958790 3.954946 2.613512 3.282511 2.545229 9 O 3.754343 4.411977 4.012311 4.252413 2.427999 10 C 4.636940 5.255767 4.619968 5.291626 3.450579 11 H 4.984159 5.743545 4.798260 5.544661 3.959355 12 H 5.538658 6.082794 5.620684 6.177140 4.253340 13 H 4.431194 4.906588 4.305005 5.256152 3.388379 14 S 4.464541 5.174251 5.120821 4.178656 3.559223 15 C 4.153916 4.503162 5.070057 3.980600 3.251605 16 O 5.240235 5.931138 5.923535 4.680314 4.622530 17 O 5.432074 6.114873 6.011360 5.352966 4.279611 18 C 4.135080 4.306438 5.025257 4.303895 3.012462 19 C 4.494792 4.303727 5.458244 4.743007 3.620117 20 C 4.975211 4.653661 6.027811 4.983569 4.440967 21 C 5.014195 4.867363 6.087790 4.736687 4.609903 22 C 4.592312 4.764343 5.604281 4.199544 4.052043 23 H 4.283173 4.564938 5.009443 4.624964 2.952975 24 H 5.698381 5.487002 6.769040 5.296361 5.486759 25 H 5.035840 5.315870 5.993382 4.434250 4.657157 26 C 5.931997 5.373863 6.951483 6.027564 5.548288 27 C 5.698537 4.970389 6.606236 6.037472 5.367370 28 N 5.686899 5.098949 6.512262 6.206879 5.040171 29 C 4.872303 4.535098 5.712013 5.371847 3.968096 30 H 6.884839 6.379466 7.903407 6.988595 6.365921 31 H 6.220938 5.604675 7.248029 6.186109 6.057524 32 H 6.644562 5.840318 7.510719 7.005195 6.377849 33 H 5.700244 5.039543 6.404772 6.360174 5.121625 34 H 4.988539 4.761557 5.686069 5.628542 3.921090 35 H 4.919548 4.087326 5.785776 5.285402 4.800965 36 H 6.644155 6.097622 7.471324 7.145019 5.907238 6 7 8 9 10 6 P 0.000000 7 N 1.614390 0.000000 8 O 1.448364 2.617328 0.000000 9 O 1.591211 2.598522 2.562072 0.000000 10 C 2.623215 3.844944 2.933649 1.426157 0.000000 11 H 2.800091 3.941716 2.655507 2.064751 1.077514 12 H 3.488023 4.477421 3.962452 2.016551 1.079118 13 H 2.989710 4.445310 3.123417 2.065206 1.082025 14 S 2.861263 1.529242 4.047400 3.171504 4.486918 15 C 3.408701 2.618786 4.812171 3.528432 4.927196 16 O 4.026156 2.455182 5.038786 4.574078 5.872492 17 O 3.386611 2.524720 4.541995 3.021910 4.106397 18 C 3.439156 3.268030 4.876000 3.094685 4.355331 19 C 4.523021 4.523470 5.888175 4.216761 5.338016 20 C 5.456305 5.178633 6.792517 5.451140 6.669086 21 C 5.427326 4.781983 6.744268 5.682119 7.028978 22 C 4.486492 3.558406 5.804644 4.842243 6.252076 23 H 3.077191 3.231355 4.462724 2.284374 3.414093 24 H 6.333959 5.589395 7.593160 6.705140 8.066715 25 H 4.896756 3.691333 6.101678 5.448709 6.872903 26 C 6.744263 6.618948 8.021233 6.678404 7.781786 27 C 6.735775 6.968660 7.891408 6.589069 7.502373 28 N 6.249976 6.671088 7.421151 5.774721 6.517315 29 C 4.975026 5.351302 6.228773 4.409736 5.248256 30 H 7.441274 7.255883 8.777323 7.203381 8.270608 31 H 7.308702 7.084137 8.531575 7.435585 8.594181 32 H 7.775738 8.046404 8.897986 7.588823 8.430738 33 H 6.391861 7.036456 7.430208 5.892147 6.458641 34 H 4.744415 5.351497 5.917781 3.902843 4.510952 35 H 6.296075 6.630380 7.334244 6.345491 7.252394 36 H 7.000141 7.358577 8.215656 6.369401 7.056215 11 12 13 14 15 11 H 0.000000 12 H 1.768781 0.000000 13 H 1.763689 1.773288 0.000000 14 S 4.733471 4.802538 5.227706 0.000000 15 C 5.506125 5.178091 5.417494 1.817773 0.000000 16 O 6.020664 6.202589 6.612845 1.431229 2.527526 17 O 4.380104 4.114483 5.006632 1.432572 2.532599 18 C 5.146327 4.487902 4.700326 2.765007 1.356659 19 C 6.236356 5.450071 5.445165 4.121912 2.436653 20 C 7.503183 6.851865 6.777874 4.685337 2.872205 21 C 7.729843 7.286673 7.273423 4.164777 2.492372 22 C 6.820568 6.545766 6.660797 2.802500 1.392212 23 H 4.261096 3.440327 3.821108 2.886152 2.110260 24 H 8.737536 8.349818 8.300323 4.969506 3.438636 25 H 7.313137 7.213435 7.355211 2.891996 2.116811 26 C 8.685129 7.925135 7.747972 6.188546 4.374710 27 C 8.458809 7.673168 7.265139 6.801967 5.059924 28 N 7.540185 6.545042 6.267718 6.488900 4.864740 29 C 6.254519 5.269625 5.153120 5.128448 3.615445 30 H 9.206343 8.281489 8.294703 6.639942 4.834466 31 H 9.449471 8.818334 8.549312 6.697666 4.920571 32 H 9.410174 8.562599 8.132839 7.869166 6.113524 33 H 7.487221 6.519000 6.049124 7.037629 5.524871 34 H 5.563398 4.430590 4.366797 5.227657 3.989148 35 H 8.153938 7.567490 6.933706 6.687794 5.042406 36 H 8.105312 6.940330 6.859244 7.017007 5.386511 16 17 18 19 20 16 O 0.000000 17 O 2.461985 0.000000 18 C 3.788812 2.990705 0.000000 19 C 4.959959 4.418003 1.455403 0.000000 20 C 5.146765 5.236582 2.529983 1.466334 0.000000 21 C 4.278513 4.942230 2.827536 2.408452 1.340325 22 C 2.844766 3.713761 2.360943 2.749730 2.406678 23 H 4.157469 2.720497 1.076347 2.200254 3.504095 24 H 4.825738 5.826150 3.898341 3.406375 2.110741 25 H 2.393766 3.959006 3.322274 3.826331 3.369046 26 C 6.630112 6.685799 3.877885 2.533084 1.506592 27 C 7.471335 7.246187 4.264833 2.838207 2.488657 28 N 7.388258 6.665604 3.755497 2.438978 2.878926 29 C 6.131018 5.230709 2.384166 1.331529 2.452036 30 H 7.058010 6.962794 4.293884 2.991434 2.133906 31 H 6.960145 7.354946 4.655211 3.421361 2.147104 32 H 8.515784 8.278999 5.304203 3.861247 3.446010 33 H 8.030815 7.202832 4.357046 3.184584 3.755207 34 H 6.398502 5.121346 2.644305 2.130983 3.453343 35 H 7.367248 7.281569 4.330367 3.054005 2.767133 36 H 7.897726 7.040592 4.257228 2.977718 3.360682 21 22 23 24 25 21 C 0.000000 22 C 1.439669 0.000000 23 H 3.903529 3.344012 0.000000 24 H 1.073933 2.169174 4.974584 0.000000 25 H 2.178478 1.076778 4.215165 2.479211 0.000000 26 C 2.526247 3.833841 4.730129 2.784135 4.699612 27 C 3.696987 4.819395 4.889014 4.103137 5.768195 28 N 4.211505 5.029492 4.086544 4.897450 6.081660 29 C 3.633467 4.074088 2.622915 4.546876 5.149229 30 H 3.063812 4.326766 5.087621 3.258606 5.171149 31 H 2.699916 4.118230 5.585521 2.548456 4.811790 32 H 4.605344 5.815807 5.890664 4.862823 6.733920 33 H 5.056389 5.798778 4.520298 5.750758 6.848743 34 H 4.534800 4.735203 2.424948 5.508245 5.790128 35 H 3.808877 4.817020 4.939357 4.216494 5.717867 36 H 4.686973 5.543973 4.537957 5.323834 6.592063 26 27 28 29 30 26 C 0.000000 27 C 1.522140 0.000000 28 N 2.481115 1.520619 0.000000 29 C 2.873157 2.510959 1.464340 0.000000 30 H 1.087598 2.154554 2.763947 3.226884 0.000000 31 H 1.082170 2.129122 3.414795 3.875430 1.743593 32 H 2.182191 1.079572 2.102051 3.393075 2.486473 33 H 3.354084 2.086196 1.013451 2.031142 3.708268 34 H 3.939832 3.437976 2.140590 1.073122 4.223357 35 H 2.171905 1.080439 2.092726 2.803636 3.064222 36 H 2.795598 2.095194 1.015686 2.036096 2.672303 31 32 33 34 35 31 H 0.000000 32 H 2.522468 0.000000 33 H 4.175756 2.422537 0.000000 34 H 4.944417 4.219740 2.309241 0.000000 35 H 2.491525 1.766431 2.313513 3.640815 0.000000 36 H 3.760900 2.323464 1.611318 2.545976 2.929490 36 36 H 0.000000 Stoichiometry C11H16N2O5PS(1+) Framework group C1[X(C11H16N2O5PS)] Deg. of freedom 102 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 0.794457 -1.566324 -2.500449 2 1 0 -0.180773 -1.970932 -2.742844 3 1 0 1.564987 -2.253860 -2.811927 4 1 0 0.927467 -0.620790 -3.013378 5 8 0 0.833194 -1.381147 -1.094678 6 15 0 2.246986 -0.889964 -0.449077 7 7 0 2.224597 0.719780 -0.569407 8 8 0 3.369694 -1.585484 -1.043665 9 8 0 1.942863 -1.282546 1.062657 10 6 0 2.625175 -2.370318 1.683242 11 1 0 3.683783 -2.305928 1.492873 12 1 0 2.431137 -2.287280 2.741519 13 1 0 2.246579 -3.310839 1.305269 14 16 0 1.604567 1.785748 0.334946 15 6 0 -0.171688 1.415233 0.225703 16 8 0 1.660629 3.088535 -0.254987 17 8 0 1.841876 1.660249 1.742141 18 6 0 -0.688806 0.333075 0.859775 19 6 0 -2.069026 -0.061780 0.620443 20 6 0 -2.940609 0.783104 -0.202144 21 6 0 -2.410947 1.877515 -0.766231 22 6 0 -1.018425 2.184382 -0.567834 23 1 0 -0.059219 -0.269541 1.491438 24 1 0 -2.999674 2.534596 -1.378586 25 1 0 -0.597253 3.050654 -1.049122 26 6 0 -4.379993 0.356532 -0.328746 27 6 0 -4.483073 -1.160903 -0.389373 28 7 0 -3.807678 -1.758759 0.834839 29 6 0 -2.466434 -1.236729 1.104727 30 1 0 -4.949685 0.737898 0.515576 31 1 0 -4.829109 0.767176 -1.223596 32 1 0 -5.503431 -1.513472 -0.382896 33 1 0 -3.749861 -2.764623 0.725391 34 1 0 -1.858926 -1.879717 1.712254 35 1 0 -3.961807 -1.568437 -1.243507 36 1 0 -4.390344 -1.614140 1.654109 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4456592 0.2256814 0.1864502 Standard basis: 6-31G(d) (6D, 7F) There are 340 symmetry adapted cartesian basis functions of A symmetry. There are 340 symmetry adapted basis functions of A symmetry. 340 basis functions, 672 primitive gaussians, 340 cartesian basis functions 83 alpha electrons 83 beta electrons nuclear repulsion energy 2091.4572887117 Hartrees. NAtoms= 36 NActive= 36 NUniq= 36 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= 340 RedAO= T EigKep= 3.98D-04 NBF= 340 NBsUse= 340 1.00D-06 EigRej= -1.00D+00 NBFU= 340 Initial guess from the checkpoint file: "gau.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999942 -0.009529 0.002421 0.004331 Ang= -1.23 deg. ExpMin= 9.98D-02 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 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) = -1646.91567632 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 0.000619128 0.001380412 -0.000179509 2 1 -0.000055117 -0.000388790 -0.000086921 3 1 -0.000393815 -0.000132008 0.000168730 4 1 -0.000113866 -0.000401293 0.000101066 5 8 0.000576543 -0.000556784 -0.000727510 6 15 -0.001707260 0.006841793 -0.004591246 7 7 -0.001078680 -0.003937775 0.002874620 8 8 -0.000869060 -0.002076711 -0.000513308 9 8 0.001842197 -0.003024367 0.003525082 10 6 0.000310045 0.000605906 -0.001069684 11 1 0.000040611 -0.000300561 0.000010697 12 1 0.000080053 -0.000262569 -0.000040527 13 1 0.000021638 -0.000050806 0.000001510 14 16 -0.000660562 0.000007267 0.002311735 15 6 0.000623043 0.002222617 0.000203240 16 8 0.000422621 0.001132868 -0.002654797 17 8 0.000200050 -0.001293331 -0.001110990 18 6 -0.000577434 -0.001228014 -0.000051839 19 6 -0.000139593 -0.002769166 0.002822022 20 6 -0.000552899 0.000310157 0.001702293 21 6 0.000396935 -0.000148530 -0.001227270 22 6 0.000065628 0.001497014 0.001492955 23 1 0.000228903 0.000586042 0.000609679 24 1 -0.000050594 0.000058912 0.000206932 25 1 -0.000113469 -0.000653074 -0.000253179 26 6 -0.000090151 -0.000294573 0.000012510 27 6 -0.000173415 0.000272138 -0.000197823 28 7 -0.000772776 -0.000211569 -0.000513673 29 6 0.002002112 0.002613099 -0.002322504 30 1 0.000087792 0.000121774 0.000136882 31 1 -0.000095421 -0.000107051 -0.000058562 32 1 0.000081108 0.000228972 -0.000066372 33 1 0.000050765 0.000084043 0.000283323 34 1 -0.000530961 -0.000185005 -0.000665821 35 1 0.000112398 -0.000022634 0.000111234 36 1 0.000213504 0.000081596 -0.000242973 ------------------------------------------------------------------- Cartesian Forces: Max 0.006841793 RMS 0.001364996 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006391177 RMS 0.000971648 Search for a local minimum. Step number 18 out of a maximum of 195 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 17 18 DE= -4.54D-04 DEPred=-4.94D-04 R= 9.19D-01 TightC=F SS= 1.41D+00 RLast= 4.04D-01 DXNew= 4.1010D+00 1.2118D+00 Trust test= 9.19D-01 RLast= 4.04D-01 DXMaxT set to 2.44D+00 ITU= 1 1 1 1 1 1 1 1 0 0 0 0 0 1 1 0 1 0 Eigenvalues --- 0.00230 0.00256 0.00302 0.00331 0.00619 Eigenvalues --- 0.00789 0.00903 0.01122 0.01218 0.01257 Eigenvalues --- 0.01429 0.01625 0.01691 0.01849 0.02086 Eigenvalues --- 0.02168 0.02391 0.02410 0.03414 0.03661 Eigenvalues --- 0.03797 0.04577 0.05194 0.05797 0.06120 Eigenvalues --- 0.07778 0.08010 0.09022 0.09665 0.09791 Eigenvalues --- 0.09829 0.09846 0.10155 0.10242 0.10685 Eigenvalues --- 0.12125 0.12226 0.12985 0.13797 0.15059 Eigenvalues --- 0.15600 0.15808 0.15978 0.15979 0.15991 Eigenvalues --- 0.15999 0.16008 0.16026 0.16079 0.16160 Eigenvalues --- 0.16821 0.17728 0.19137 0.19631 0.19864 Eigenvalues --- 0.20933 0.21840 0.22031 0.22554 0.23201 Eigenvalues --- 0.23681 0.23936 0.24728 0.24951 0.26062 Eigenvalues --- 0.26953 0.27213 0.30605 0.30937 0.32219 Eigenvalues --- 0.33179 0.33413 0.33553 0.33583 0.33676 Eigenvalues --- 0.33719 0.33947 0.34077 0.34153 0.34403 Eigenvalues --- 0.34751 0.34814 0.34854 0.35276 0.35690 Eigenvalues --- 0.37264 0.37509 0.37680 0.37969 0.40251 Eigenvalues --- 0.41848 0.42984 0.46346 0.47832 0.50243 Eigenvalues --- 0.51092 0.54507 0.57390 0.58721 0.62492 Eigenvalues --- 0.71873 1.13241 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 18 17 RFO step: Lambda=-5.33295696D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.48965 -0.48965 Iteration 1 RMS(Cart)= 0.05082215 RMS(Int)= 0.00127041 Iteration 2 RMS(Cart)= 0.00217377 RMS(Int)= 0.00001372 Iteration 3 RMS(Cart)= 0.00000401 RMS(Int)= 0.00001362 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001362 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04714 -0.00023 -0.00037 -0.00061 -0.00098 2.04616 R2 2.03831 0.00032 -0.00009 0.00076 0.00068 2.03899 R3 2.04826 -0.00036 0.00084 -0.00120 -0.00036 2.04790 R4 2.68047 0.00016 0.00048 -0.00039 0.00009 2.68056 R5 3.08024 -0.00082 -0.00168 -0.00294 -0.00462 3.07561 R6 3.05075 -0.00323 0.00566 -0.01038 -0.00472 3.04603 R7 2.73701 0.00196 -0.00142 0.00380 0.00238 2.73939 R8 3.00695 0.00440 -0.00141 0.00840 0.00699 3.01394 R9 2.88985 0.00151 0.00090 -0.00143 -0.00053 2.88931 R10 2.69505 -0.00023 0.00306 -0.00179 0.00127 2.69632 R11 2.03621 0.00012 -0.00046 0.00031 -0.00014 2.03606 R12 2.03924 0.00015 -0.00041 0.00016 -0.00024 2.03899 R13 2.04473 -0.00001 -0.00101 -0.00021 -0.00122 2.04351 R14 3.43509 0.00294 -0.00183 0.00863 0.00680 3.44189 R15 2.70463 0.00263 0.00030 0.00375 0.00404 2.70868 R16 2.70717 0.00087 -0.00161 0.00067 -0.00094 2.70623 R17 2.56371 0.00097 -0.00122 0.00067 -0.00054 2.56317 R18 2.63090 0.00073 0.00095 0.00180 0.00276 2.63366 R19 2.75031 0.00028 0.00001 0.00075 0.00076 2.75107 R20 2.03400 -0.00057 0.00049 -0.00025 0.00024 2.03424 R21 2.77097 0.00050 -0.00063 0.00086 0.00023 2.77120 R22 2.51622 -0.00389 -0.00179 -0.00695 -0.00874 2.50749 R23 2.53285 0.00066 0.00037 0.00174 0.00210 2.53495 R24 2.84705 -0.00048 -0.00045 -0.00070 -0.00115 2.84589 R25 2.72058 -0.00034 0.00005 -0.00119 -0.00114 2.71944 R26 2.02944 0.00005 -0.00003 0.00012 0.00009 2.02953 R27 2.03482 -0.00010 -0.00021 -0.00012 -0.00034 2.03448 R28 2.87643 -0.00069 -0.00011 -0.00110 -0.00121 2.87522 R29 2.05526 0.00015 0.00002 0.00038 0.00040 2.05566 R30 2.04500 -0.00006 -0.00027 -0.00018 -0.00045 2.04456 R31 2.87355 0.00007 -0.00069 -0.00005 -0.00075 2.87280 R32 2.04010 0.00002 -0.00004 0.00005 0.00001 2.04010 R33 2.04173 -0.00014 0.00001 -0.00038 -0.00037 2.04136 R34 2.76720 0.00017 0.00013 0.00015 0.00029 2.76749 R35 1.91514 0.00006 0.00012 0.00005 0.00018 1.91532 R36 1.91937 0.00005 -0.00005 0.00012 0.00008 1.91945 R37 2.02791 0.00015 -0.00011 0.00043 0.00032 2.02822 A1 1.91815 -0.00034 -0.00005 -0.00294 -0.00300 1.91515 A2 1.90753 0.00026 0.00074 0.00311 0.00384 1.91137 A3 1.87036 -0.00015 0.00174 -0.00161 0.00013 1.87049 A4 1.90894 -0.00007 0.00170 0.00025 0.00195 1.91088 A5 1.92826 0.00014 -0.00211 -0.00011 -0.00222 1.92603 A6 1.93025 0.00015 -0.00200 0.00128 -0.00073 1.92952 A7 2.04380 0.00080 -0.00435 0.00267 -0.00168 2.04212 A8 1.83270 -0.00059 0.00002 -0.00786 -0.00783 1.82488 A9 1.94447 0.00099 0.00088 0.00594 0.00682 1.95129 A10 1.70739 0.00021 -0.00457 -0.00095 -0.00552 1.70187 A11 2.04764 0.00020 -0.00348 0.00483 0.00134 2.04899 A12 1.89038 0.00079 0.00497 -0.00148 0.00348 1.89386 A13 2.00391 -0.00151 0.00187 -0.00197 -0.00010 2.00381 A14 2.28709 0.00639 -0.00910 0.02086 0.01177 2.29886 A15 2.10616 -0.00032 0.00243 -0.00065 0.00178 2.10793 A16 1.92578 0.00034 -0.00116 0.00174 0.00058 1.92636 A17 1.85670 0.00021 -0.00114 -0.00016 -0.00130 1.85540 A18 1.92152 -0.00000 -0.00133 0.00036 -0.00097 1.92055 A19 1.92338 -0.00031 0.00069 -0.00122 -0.00053 1.92285 A20 1.91132 -0.00012 0.00107 0.00018 0.00125 1.91257 A21 1.92468 -0.00010 0.00180 -0.00090 0.00090 1.92558 A22 1.79114 0.00485 -0.00238 -0.00377 -0.00615 1.78499 A23 1.95505 -0.00156 0.00132 -0.00084 0.00045 1.95549 A24 2.04055 -0.00184 0.00234 -0.00502 -0.00268 2.03787 A25 1.77118 -0.00028 -0.00596 0.00595 -0.00003 1.77115 A26 1.77526 0.00104 0.00037 0.01068 0.01105 1.78631 A27 2.06933 -0.00034 0.00168 -0.00310 -0.00146 2.06787 A28 2.10245 0.00022 0.00264 -0.00639 -0.00376 2.09869 A29 2.11291 0.00036 -0.00308 0.00659 0.00349 2.11640 A30 2.06605 -0.00057 0.00026 0.00032 0.00057 2.06662 A31 2.09559 0.00000 -0.00046 -0.00009 -0.00059 2.09499 A32 2.09199 0.00061 0.00018 0.00502 0.00513 2.09712 A33 2.09361 -0.00059 -0.00025 -0.00350 -0.00382 2.08979 A34 2.09395 0.00033 0.00014 0.00089 0.00102 2.09497 A35 2.05176 -0.00025 -0.00077 -0.00038 -0.00117 2.05059 A36 2.13538 -0.00007 0.00022 -0.00046 -0.00028 2.13510 A37 2.06199 -0.00037 0.00021 -0.00059 -0.00038 2.06161 A38 2.03967 0.00034 -0.00141 0.00194 0.00051 2.04017 A39 2.18141 0.00003 0.00125 -0.00135 -0.00009 2.18131 A40 2.09241 0.00012 -0.00054 0.00047 -0.00008 2.09233 A41 2.12108 -0.00027 0.00026 -0.00177 -0.00151 2.11957 A42 2.06964 0.00015 0.00031 0.00128 0.00158 2.07122 A43 2.15204 0.00050 -0.00021 0.00017 -0.00004 2.15200 A44 2.05030 -0.00095 -0.00058 -0.00513 -0.00571 2.04459 A45 2.08084 0.00044 0.00079 0.00497 0.00576 2.08660 A46 1.92870 -0.00036 -0.00120 0.00109 -0.00015 1.92855 A47 1.91338 0.00009 -0.00086 0.00084 -0.00002 1.91336 A48 1.93751 0.00017 0.00103 -0.00124 -0.00019 1.93732 A49 1.92305 0.00013 0.00037 -0.00040 -0.00001 1.92304 A50 1.89363 0.00002 0.00039 -0.00024 0.00015 1.89378 A51 1.86658 -0.00003 0.00035 -0.00012 0.00023 1.86682 A52 1.90689 -0.00045 -0.00031 -0.00111 -0.00144 1.90545 A53 1.97071 -0.00015 -0.00032 -0.00185 -0.00217 1.96854 A54 1.95502 0.00027 -0.00004 0.00175 0.00171 1.95673 A55 1.86144 0.00046 0.00078 0.00106 0.00185 1.86328 A56 1.84820 -0.00007 0.00057 0.00003 0.00061 1.84881 A57 1.91511 -0.00006 -0.00057 0.00020 -0.00038 1.91474 A58 1.99878 0.00012 0.00143 0.00038 0.00180 2.00058 A59 1.90564 -0.00017 -0.00021 0.00120 0.00099 1.90663 A60 1.91623 0.00005 0.00006 -0.00160 -0.00154 1.91470 A61 1.89808 0.00017 -0.00108 0.00226 0.00118 1.89927 A62 1.90288 -0.00021 -0.00030 -0.00205 -0.00235 1.90054 A63 1.83502 0.00004 -0.00004 -0.00020 -0.00024 1.83478 A64 2.11871 0.00036 0.00034 0.00041 0.00073 2.11944 A65 2.17203 -0.00075 0.00042 -0.00310 -0.00269 2.16934 A66 1.99244 0.00039 -0.00076 0.00268 0.00191 1.99435 D1 3.05776 -0.00014 -0.00634 0.02324 0.01690 3.07466 D2 0.96835 0.00028 -0.00614 0.02783 0.02170 0.99005 D3 -1.14772 0.00017 -0.00553 0.02674 0.02121 -1.12651 D4 1.49859 -0.00032 -0.09203 0.00197 -0.09009 1.40850 D5 -0.73524 -0.00078 -0.08826 -0.00237 -0.09062 -0.82586 D6 -2.83999 0.00045 -0.08829 -0.00192 -0.09019 -2.93018 D7 1.46436 -0.00034 0.04523 0.00045 0.04568 1.51003 D8 -2.64898 0.00061 0.04404 0.00517 0.04921 -2.59977 D9 -0.34593 -0.00061 0.04853 0.00524 0.05376 -0.29217 D10 1.91560 0.00115 0.04121 0.02937 0.07059 1.98619 D11 -2.47023 0.00079 0.04074 0.02009 0.06080 -2.40943 D12 -0.14393 0.00047 0.04215 0.02377 0.06593 -0.07800 D13 -1.10780 -0.00146 -0.00370 -0.04102 -0.04472 -1.15252 D14 -2.99441 -0.00300 0.00380 -0.04560 -0.04179 -3.03620 D15 0.81743 0.00203 -0.00374 -0.03270 -0.03645 0.78098 D16 0.82424 0.00001 -0.00339 0.00006 -0.00333 0.82091 D17 2.91037 -0.00004 -0.00387 -0.00055 -0.00442 2.90595 D18 -1.28745 -0.00004 -0.00310 -0.00153 -0.00463 -1.29208 D19 1.28655 0.00040 -0.00901 -0.00606 -0.01509 1.27146 D20 -1.79010 0.00025 -0.00543 -0.01546 -0.02091 -1.81101 D21 -2.97304 0.00025 -0.01051 -0.00616 -0.01667 -2.98971 D22 0.23350 0.00010 -0.00694 -0.01556 -0.02249 0.21101 D23 -0.83133 0.00017 -0.01081 -0.00329 -0.01408 -0.84542 D24 2.37521 0.00002 -0.00723 -0.01269 -0.01991 2.35530 D25 -2.99398 -0.00029 0.01049 -0.02242 -0.01192 -3.00591 D26 0.07974 0.00003 -0.00032 0.00171 0.00144 0.08118 D27 0.08438 -0.00011 0.00690 -0.01304 -0.00615 0.07823 D28 -3.12508 0.00021 -0.00391 0.01109 0.00721 -3.11787 D29 3.06061 0.00013 -0.00591 0.01397 0.00810 3.06871 D30 -0.08370 0.00022 -0.00639 0.01839 0.01202 -0.07168 D31 -0.01736 -0.00005 -0.00248 0.00502 0.00253 -0.01482 D32 3.12152 0.00004 -0.00296 0.00944 0.00646 3.12798 D33 -0.10489 0.00023 -0.00807 0.01379 0.00573 -0.09917 D34 2.96881 0.00022 -0.01560 0.01463 -0.00097 2.96783 D35 3.10463 -0.00014 0.00273 -0.01069 -0.00792 3.09671 D36 -0.10486 -0.00015 -0.00480 -0.00986 -0.01462 -0.11948 D37 0.05349 -0.00023 0.00442 -0.00575 -0.00134 0.05216 D38 -3.07229 -0.00013 0.00179 -0.00564 -0.00385 -3.07615 D39 -3.01685 -0.00021 0.01236 -0.00664 0.00573 -3.01112 D40 0.14055 -0.00011 0.00973 -0.00653 0.00321 0.14376 D41 -3.06689 0.00022 0.00696 -0.00108 0.00587 -3.06103 D42 0.07370 -0.00017 0.00648 -0.01203 -0.00556 0.06814 D43 0.00508 0.00022 -0.00077 -0.00016 -0.00095 0.00414 D44 -3.13752 -0.00016 -0.00125 -0.01112 -0.01237 3.13330 D45 0.01265 0.00009 -0.00001 -0.00220 -0.00220 0.01044 D46 -3.14120 0.00006 0.00195 -0.00407 -0.00212 3.13986 D47 3.13703 -0.00001 0.00282 -0.00228 0.00054 3.13757 D48 -0.01682 -0.00004 0.00478 -0.00416 0.00063 -0.01619 D49 -0.64017 -0.00012 -0.01032 0.00773 -0.00259 -0.64276 D50 1.48272 -0.00013 -0.01121 0.00850 -0.00271 1.48001 D51 -2.74207 -0.00001 -0.01068 0.00813 -0.00255 -2.74463 D52 2.51844 -0.00001 -0.01313 0.00784 -0.00529 2.51314 D53 -1.64186 -0.00003 -0.01402 0.00861 -0.00542 -1.64728 D54 0.41653 0.00009 -0.01349 0.00824 -0.00526 0.41127 D55 -0.03337 0.00006 -0.00110 0.00291 0.00181 -0.03156 D56 3.11098 -0.00003 -0.00061 -0.00157 -0.00218 3.10880 D57 3.12012 0.00009 -0.00300 0.00475 0.00175 3.12187 D58 -0.01871 0.00000 -0.00251 0.00027 -0.00224 -0.02096 D59 0.97499 -0.00026 0.00291 -0.00462 -0.00172 0.97326 D60 3.04327 -0.00008 0.00348 -0.00521 -0.00173 3.04154 D61 -1.06723 -0.00005 0.00243 -0.00501 -0.00258 -1.06982 D62 -1.14218 -0.00021 0.00454 -0.00613 -0.00160 -1.14378 D63 0.92610 -0.00003 0.00511 -0.00672 -0.00160 0.92450 D64 3.09878 -0.00001 0.00406 -0.00651 -0.00245 3.09633 D65 3.10294 -0.00026 0.00368 -0.00563 -0.00196 3.10098 D66 -1.11196 -0.00008 0.00425 -0.00621 -0.00196 -1.11393 D67 1.06072 -0.00005 0.00320 -0.00601 -0.00281 1.05790 D68 -0.85805 -0.00000 0.00535 -0.00236 0.00299 -0.85506 D69 -2.99081 -0.00017 0.00592 -0.00648 -0.00057 -2.99138 D70 1.28914 -0.00016 0.00604 -0.00603 0.00001 1.28915 D71 -2.99331 0.00016 0.00545 -0.00012 0.00533 -2.98798 D72 1.15711 -0.00001 0.00601 -0.00425 0.00177 1.15888 D73 -0.84612 0.00001 0.00614 -0.00380 0.00235 -0.84378 D74 1.25063 0.00004 0.00546 -0.00087 0.00459 1.25522 D75 -0.88214 -0.00013 0.00603 -0.00499 0.00104 -0.88110 D76 -2.88537 -0.00011 0.00615 -0.00454 0.00161 -2.88376 D77 0.37243 -0.00007 -0.00659 0.00501 -0.00159 0.37084 D78 -2.76825 0.00028 -0.00615 0.01491 0.00876 -2.75949 D79 2.50930 -0.00008 -0.00668 0.00854 0.00185 2.51115 D80 -0.63139 0.00026 -0.00625 0.01845 0.01220 -0.61918 D81 -1.78193 -0.00005 -0.00746 0.00842 0.00096 -1.78098 D82 1.36057 0.00029 -0.00702 0.01833 0.01131 1.37188 Item Value Threshold Converged? Maximum Force 0.006391 0.000450 NO RMS Force 0.000972 0.000300 NO Maximum Displacement 0.235508 0.001800 NO RMS Displacement 0.050475 0.001200 NO Predicted change in Energy=-2.798264D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.667141 0.878640 0.352556 2 1 0 1.401937 1.332148 1.299344 3 1 0 0.877505 0.217016 0.031712 4 1 0 1.814405 1.653034 -0.391107 5 8 0 2.867320 0.151070 0.558308 6 15 0 3.433537 -0.711642 -0.700273 7 7 0 4.198067 0.368467 -1.620629 8 8 0 2.390240 -1.500861 -1.324832 9 8 0 4.523754 -1.556978 0.100081 10 6 0 4.387182 -2.969409 0.249163 11 1 0 4.144042 -3.424627 -0.696633 12 1 0 5.340932 -3.330469 0.601603 13 1 0 3.611658 -3.192778 0.968922 14 16 0 5.630377 0.902336 -1.586157 15 6 0 5.670127 1.802239 -0.003126 16 8 0 5.830294 1.967113 -2.524682 17 8 0 6.674429 -0.062979 -1.415978 18 6 0 5.690388 1.121122 1.169653 19 6 0 5.551501 1.836229 2.430089 20 6 0 5.514786 3.302175 2.442065 21 6 0 5.550678 3.945187 1.265331 22 6 0 5.610106 3.193970 0.039342 23 1 0 5.758565 0.046811 1.169975 24 1 0 5.524973 5.017527 1.211865 25 1 0 5.608030 3.714534 -0.903036 26 6 0 5.456846 3.971151 3.790062 27 6 0 4.592524 3.165007 4.748209 28 7 0 5.126050 1.743637 4.826494 29 6 0 5.374983 1.112926 3.528429 30 1 0 6.463172 4.075554 4.189729 31 1 0 5.043742 4.967967 3.710785 32 1 0 4.604643 3.557863 5.753695 33 1 0 4.473628 1.170265 5.348855 34 1 0 5.388231 0.040037 3.554590 35 1 0 3.572602 3.080214 4.402534 36 1 0 5.984606 1.729507 5.369065 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082779 0.000000 3 H 1.078987 1.767892 0.000000 4 H 1.083700 1.769384 1.765986 0.000000 5 O 1.418493 2.022728 2.059374 2.065410 0.000000 6 P 2.599539 3.507556 2.816294 2.882511 1.627545 7 N 3.249511 4.156112 3.712048 2.973833 2.562404 8 O 2.999754 3.986099 2.660767 3.339234 2.550039 9 O 3.762474 4.419391 4.055473 4.229186 2.423050 10 C 4.713469 5.340221 4.745358 5.328800 3.484672 11 H 5.074834 5.842086 4.945939 5.594926 3.998813 12 H 5.592438 6.143494 5.729887 6.185238 4.271035 13 H 4.553844 5.046484 4.469972 5.344314 3.450212 14 S 4.412074 5.137173 5.067243 4.068578 3.577374 15 C 4.123523 4.487188 5.048106 3.878064 3.301105 16 O 5.176399 5.885295 5.841927 4.558305 4.645649 17 O 5.393263 6.092497 5.981516 5.254987 4.293914 18 C 4.112537 4.295598 5.027541 4.212143 3.047040 19 C 4.507923 4.330307 5.497300 4.685999 3.680781 20 C 5.004392 4.701313 6.068970 4.943617 4.526265 21 C 5.031772 4.903181 6.104066 4.685882 4.700597 22 C 4.583211 4.771024 5.591049 4.119116 4.129339 23 H 4.254393 4.544121 5.014914 4.535783 2.957076 24 H 5.722907 5.530741 6.785030 5.259054 5.583248 25 H 5.014918 5.312010 5.956866 4.347808 4.727080 26 C 5.978456 5.441534 7.013494 6.010259 5.634083 27 C 5.753878 5.043202 6.688600 6.034615 5.442005 28 N 5.720874 5.145788 6.585640 6.180499 5.084835 29 C 4.887653 4.560918 5.766888 5.322800 4.004392 30 H 6.924310 6.441793 7.960974 6.961587 6.443519 31 H 6.277080 5.683042 7.311953 6.184086 6.154463 32 H 6.706673 5.920505 7.602231 7.012303 6.451091 33 H 5.737980 5.085276 6.489438 6.344422 5.154447 34 H 4.980240 4.758805 5.726137 5.562600 3.917273 35 H 4.987989 4.171009 5.879247 5.301613 4.884197 36 H 6.673069 6.141774 7.540388 7.111681 5.945781 6 7 8 9 10 6 P 0.000000 7 N 1.611892 0.000000 8 O 1.449624 2.617274 0.000000 9 O 1.594908 2.602739 2.566205 0.000000 10 C 2.628379 3.830575 2.936302 1.426829 0.000000 11 H 2.804481 3.904388 2.677934 2.065683 1.077437 12 H 3.491603 4.463920 3.970542 2.016079 1.078989 13 H 2.995659 4.442085 3.100928 2.064618 1.081380 14 S 2.866325 1.528959 4.042540 3.180603 4.461428 15 C 3.436269 2.615145 4.838909 3.550938 4.947548 16 O 4.030960 2.457060 5.029956 4.584282 5.843461 17 O 3.381771 2.521983 4.519965 3.025866 4.056049 18 C 3.456736 3.252567 4.897778 3.110826 4.390683 19 C 4.558134 4.516019 5.935417 4.242529 5.404279 20 C 5.506053 5.181301 6.857220 5.484378 6.738923 21 C 5.480141 4.790747 6.808579 5.717185 7.085052 22 C 4.531919 3.568309 5.854054 4.873946 6.287035 23 H 3.078771 3.213423 4.468217 2.289448 3.438920 24 H 6.391694 5.603344 7.664905 6.742597 8.124808 25 H 4.935642 3.701229 6.142672 5.474553 6.891526 26 C 6.795987 6.621136 8.093771 6.711694 7.864701 27 C 6.786577 6.966946 7.968828 6.626234 7.610167 28 N 6.279981 6.657150 7.473302 5.796189 6.611406 29 C 4.998018 5.334056 6.268550 4.427929 5.328677 30 H 7.483853 7.254893 8.837170 7.225786 8.334825 31 H 7.369407 7.091865 8.616510 7.475458 8.684229 32 H 7.826485 8.044763 8.977740 7.624401 8.541220 33 H 6.419916 7.020864 7.484218 5.915234 6.568960 34 H 4.742332 5.320456 5.930521 3.902745 4.580908 35 H 6.358943 6.635004 7.428792 6.396823 7.383222 36 H 7.021683 7.341661 8.256089 6.379441 7.130566 11 12 13 14 15 11 H 0.000000 12 H 1.768284 0.000000 13 H 1.763876 1.773210 0.000000 14 S 4.660799 4.773542 5.231979 0.000000 15 C 5.489082 5.178683 5.489296 1.821371 0.000000 16 O 5.937682 6.170697 6.614536 1.433369 2.532011 17 O 4.268605 4.065136 4.986377 1.432075 2.546333 18 C 5.151509 4.501274 4.792823 2.765132 1.356371 19 C 6.279645 5.484749 5.584704 4.124149 2.436342 20 C 7.548525 6.885455 6.926505 4.690326 2.872786 21 C 7.755133 7.308878 7.402581 4.170884 2.493086 22 C 6.818858 6.554151 6.756365 2.809669 1.393671 23 H 4.259318 3.450143 3.891603 2.888704 2.113176 24 H 8.764662 8.372295 8.433795 4.977432 3.440254 25 H 7.290643 7.208838 7.429716 2.894064 2.114371 26 C 8.749367 7.968272 7.917413 6.192856 4.374693 27 C 8.559832 7.742459 7.461002 6.805954 5.059007 28 N 7.627596 6.606242 6.445343 6.487235 4.860523 29 C 6.321056 5.320830 5.310318 5.125286 3.610283 30 H 9.247033 8.305615 8.445909 6.642569 4.834968 31 H 9.522102 8.866756 8.727339 6.703065 4.920094 32 H 9.517040 8.633382 8.333740 7.872571 6.112156 33 H 7.600631 6.598880 6.242031 7.035925 5.520390 34 H 5.623593 4.481370 4.504774 5.218186 3.980222 35 H 8.284987 7.659695 7.151339 6.696418 5.044073 36 H 8.169790 6.981860 7.015770 7.013188 5.381880 16 17 18 19 20 16 O 0.000000 17 O 2.462329 0.000000 18 C 3.792544 3.009306 0.000000 19 C 4.964334 4.433981 1.455804 0.000000 20 C 5.152719 5.249146 2.531178 1.466454 0.000000 21 C 4.284292 4.951528 2.829137 2.409225 1.341438 22 C 2.850944 3.722695 2.362360 2.750012 2.407047 23 H 4.164516 2.745544 1.076472 2.198358 3.503575 24 H 4.833222 5.834239 3.900142 3.406674 2.110907 25 H 2.394288 3.958525 3.320935 3.826349 3.371712 26 C 6.635633 6.697729 3.878627 2.533057 1.505982 27 C 7.474087 7.263018 4.264837 2.838833 2.487505 28 N 7.388213 6.680554 3.752131 2.435640 2.875006 29 C 6.130016 5.245806 2.379784 1.326906 2.447967 30 H 7.066072 6.971086 4.294965 2.990327 2.133514 31 H 6.964542 7.365681 4.655504 3.421371 2.146251 32 H 8.518464 8.294499 5.303771 3.860948 3.443926 33 H 8.029203 7.219929 4.353004 3.181904 3.752130 34 H 6.392698 5.135315 2.635900 2.125433 3.448952 35 H 7.370380 7.304525 4.332964 3.058444 2.768535 36 H 7.898830 7.051643 4.253441 2.972634 3.355793 21 22 23 24 25 21 C 0.000000 22 C 1.439065 0.000000 23 H 3.905079 3.347384 0.000000 24 H 1.073979 2.169659 4.976377 0.000000 25 H 2.181354 1.076600 4.215711 2.485457 0.000000 26 C 2.526608 3.833458 4.728248 2.783279 4.702540 27 C 3.695562 4.817649 4.887388 4.099636 5.767998 28 N 4.208208 5.025396 4.080371 4.893162 6.078179 29 C 3.629626 4.069368 2.616494 4.542562 5.143983 30 H 3.066227 4.327890 5.083911 3.261166 5.176666 31 H 2.698761 4.116714 5.584305 2.545317 4.814236 32 H 4.603304 5.813536 5.888082 4.858584 6.733751 33 H 5.053256 5.794644 4.514006 5.746428 6.844437 34 H 4.529602 4.727948 2.413210 5.502950 5.781061 35 H 3.808282 4.816826 4.942612 4.212518 5.717903 36 H 4.683820 5.539933 4.529340 5.320212 6.589492 26 27 28 29 30 26 C 0.000000 27 C 1.521501 0.000000 28 N 2.478999 1.520221 0.000000 29 C 2.871342 2.512199 1.464492 0.000000 30 H 1.087808 2.154140 2.762463 3.224692 0.000000 31 H 1.081934 2.128499 3.412900 3.873540 1.743723 32 H 2.180117 1.079576 2.103089 3.394547 2.483570 33 H 3.352837 2.086602 1.013544 2.032161 3.707096 34 H 3.938757 3.438505 2.142132 1.073289 4.224251 35 H 2.172387 1.080241 2.092697 2.807643 3.064536 36 H 2.792266 2.093805 1.015727 2.034638 2.669044 31 32 33 34 35 31 H 0.000000 32 H 2.520849 0.000000 33 H 4.175026 2.425219 0.000000 34 H 4.942424 4.221986 2.309394 0.000000 35 H 2.491261 1.766038 2.314147 3.641180 0.000000 36 H 3.758024 2.322741 1.611277 2.549959 2.928541 36 36 H 0.000000 Stoichiometry C11H16N2O5PS(1+) Framework group C1[X(C11H16N2O5PS)] Deg. of freedom 102 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 0.828796 -1.488617 -2.527439 2 1 0 -0.129358 -1.920591 -2.787724 3 1 0 1.624186 -2.114748 -2.900974 4 1 0 0.911074 -0.500395 -2.964537 5 8 0 0.883564 -1.413248 -1.112009 6 15 0 2.273996 -0.882284 -0.453467 7 7 0 2.193575 0.722888 -0.576557 8 8 0 3.429287 -1.538710 -1.032962 9 8 0 1.959187 -1.290782 1.055756 10 6 0 2.720756 -2.303239 1.712097 11 1 0 3.774205 -2.142479 1.553122 12 1 0 2.486833 -2.225178 2.762528 13 1 0 2.442214 -3.278350 1.336656 14 16 0 1.577168 1.783643 0.335890 15 6 0 -0.200597 1.402974 0.226193 16 8 0 1.625635 3.090977 -0.249836 17 8 0 1.832066 1.654163 1.739137 18 6 0 -0.703236 0.303904 0.841938 19 6 0 -2.085991 -0.090483 0.614313 20 6 0 -2.972342 0.766275 -0.179939 21 6 0 -2.454156 1.874521 -0.730149 22 6 0 -1.061488 2.184467 -0.542217 23 1 0 -0.068450 -0.307505 1.460014 24 1 0 -3.054478 2.538959 -1.323080 25 1 0 -0.644126 3.059034 -1.011268 26 6 0 -4.410321 0.334802 -0.298375 27 6 0 -4.505747 -1.180740 -0.393203 28 7 0 -3.809153 -1.800987 0.807265 29 6 0 -2.468675 -1.274942 1.073974 30 1 0 -4.971362 0.693067 0.561977 31 1 0 -4.872664 0.763670 -1.177518 32 1 0 -5.524697 -1.537193 -0.380297 33 1 0 -3.746574 -2.804006 0.675708 34 1 0 -1.844518 -1.930034 1.651236 35 1 0 -3.995863 -1.566597 -1.263866 36 1 0 -4.381925 -1.677737 1.636989 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4483468 0.2228293 0.1849403 Standard basis: 6-31G(d) (6D, 7F) There are 340 symmetry adapted cartesian basis functions of A symmetry. There are 340 symmetry adapted basis functions of A symmetry. 340 basis functions, 672 primitive gaussians, 340 cartesian basis functions 83 alpha electrons 83 beta electrons nuclear repulsion energy 2088.1846522366 Hartrees. NAtoms= 36 NActive= 36 NUniq= 36 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= 340 RedAO= T EigKep= 3.98D-04 NBF= 340 NBsUse= 340 1.00D-06 EigRej= -1.00D+00 NBFU= 340 Initial guess from the checkpoint file: "gau.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999978 -0.003544 -0.000158 -0.005584 Ang= -0.76 deg. ExpMin= 9.98D-02 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 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) = -1646.91598953 A.U. after 13 cycles NFock= 13 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 0.000846682 -0.000023132 0.000079968 2 1 -0.000109462 -0.000105398 0.000054640 3 1 -0.000508640 0.000032871 -0.000068229 4 1 -0.000286633 -0.000264307 0.000064611 5 8 0.000441285 0.000708115 -0.000350953 6 15 -0.001916695 0.003483888 -0.001937809 7 7 0.000665461 -0.002573511 0.000280844 8 8 0.000736075 -0.000953078 0.000247679 9 8 0.000230485 -0.001651440 0.002216476 10 6 0.000373641 0.001214238 -0.001184063 11 1 -0.000001243 -0.000424423 -0.000041228 12 1 0.000144907 -0.000409590 -0.000016013 13 1 -0.000086426 -0.000145949 0.000030199 14 16 -0.003028350 0.001587873 -0.000527635 15 6 0.001866430 0.001102487 -0.000701808 16 8 0.000138748 -0.000432806 0.000108396 17 8 0.000632779 -0.000377361 0.000394697 18 6 0.000615165 -0.000722250 0.000686876 19 6 -0.000024821 0.000479646 -0.001829026 20 6 -0.000302922 0.000589709 0.000108130 21 6 0.000277615 -0.000329534 -0.000266301 22 6 -0.000385315 -0.000414771 0.000826439 23 1 -0.000362962 0.000467660 0.000020911 24 1 -0.000022584 0.000012955 0.000018952 25 1 0.000212456 0.000089425 -0.000114687 26 6 0.000075714 -0.000046596 -0.000109842 27 6 -0.000127759 0.000292650 -0.000122818 28 7 -0.000016360 -0.000543852 0.000146290 29 6 0.000049460 -0.000746441 0.002027181 30 1 -0.000030762 0.000113847 0.000088537 31 1 -0.000100303 0.000078865 -0.000063245 32 1 0.000043628 -0.000073128 0.000063070 33 1 0.000062518 0.000063939 0.000115075 34 1 -0.000217665 -0.000111396 -0.000123971 35 1 0.000016404 -0.000003880 -0.000060466 36 1 0.000099453 0.000034679 -0.000060876 ------------------------------------------------------------------- Cartesian Forces: Max 0.003483888 RMS 0.000815194 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003531097 RMS 0.000491839 Search for a local minimum. Step number 19 out of a maximum of 195 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 18 19 DE= -3.13D-04 DEPred=-2.80D-04 R= 1.12D+00 TightC=F SS= 1.41D+00 RLast= 2.36D-01 DXNew= 4.1010D+00 7.0926D-01 Trust test= 1.12D+00 RLast= 2.36D-01 DXMaxT set to 2.44D+00 ITU= 1 1 1 1 1 1 1 1 1 0 0 0 0 0 1 1 0 1 0 Eigenvalues --- 0.00226 0.00233 0.00301 0.00355 0.00595 Eigenvalues --- 0.00784 0.00893 0.01127 0.01232 0.01280 Eigenvalues --- 0.01426 0.01652 0.01764 0.01849 0.02011 Eigenvalues --- 0.02173 0.02255 0.02412 0.03414 0.03683 Eigenvalues --- 0.03822 0.04580 0.05192 0.05797 0.06121 Eigenvalues --- 0.07777 0.08001 0.09012 0.09463 0.09799 Eigenvalues --- 0.09837 0.09853 0.10134 0.10253 0.10685 Eigenvalues --- 0.12176 0.12286 0.13206 0.13683 0.14881 Eigenvalues --- 0.15681 0.15856 0.15907 0.15980 0.15997 Eigenvalues --- 0.16000 0.16021 0.16036 0.16148 0.16247 Eigenvalues --- 0.16851 0.18059 0.19181 0.19489 0.19876 Eigenvalues --- 0.21232 0.21652 0.21901 0.22528 0.23224 Eigenvalues --- 0.23744 0.23873 0.24665 0.25204 0.25989 Eigenvalues --- 0.27093 0.27477 0.30591 0.30866 0.32203 Eigenvalues --- 0.33204 0.33408 0.33507 0.33580 0.33678 Eigenvalues --- 0.33720 0.33944 0.34122 0.34319 0.34444 Eigenvalues --- 0.34744 0.34817 0.34844 0.35189 0.35705 Eigenvalues --- 0.37281 0.37550 0.37712 0.37969 0.39720 Eigenvalues --- 0.41847 0.42988 0.44870 0.47924 0.49305 Eigenvalues --- 0.50468 0.54434 0.57462 0.58922 0.67925 Eigenvalues --- 0.72097 1.04312 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 19 18 17 RFO step: Lambda=-3.82150897D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.88944 -1.12704 0.23759 Iteration 1 RMS(Cart)= 0.05709304 RMS(Int)= 0.00106478 Iteration 2 RMS(Cart)= 0.00166676 RMS(Int)= 0.00001075 Iteration 3 RMS(Cart)= 0.00000273 RMS(Int)= 0.00001066 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001066 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04616 0.00003 -0.00069 0.00030 -0.00040 2.04576 R2 2.03899 0.00037 0.00064 0.00095 0.00159 2.04058 R3 2.04790 -0.00027 -0.00073 -0.00052 -0.00125 2.04664 R4 2.68056 -0.00015 -0.00015 0.00074 0.00059 2.68115 R5 3.07561 -0.00012 -0.00330 0.00025 -0.00304 3.07257 R6 3.04603 -0.00143 -0.00694 -0.00013 -0.00707 3.03896 R7 2.73939 -0.00012 0.00281 -0.00193 0.00088 2.74027 R8 3.01394 0.00171 0.00690 0.00261 0.00950 3.02344 R9 2.88931 -0.00009 -0.00091 -0.00269 -0.00360 2.88571 R10 2.69632 -0.00040 -0.00035 0.00039 0.00004 2.69635 R11 2.03606 0.00022 0.00009 0.00050 0.00059 2.03665 R12 2.03899 0.00026 -0.00002 0.00070 0.00068 2.03968 R13 2.04351 0.00011 -0.00060 0.00044 -0.00016 2.04336 R14 3.44189 0.00077 0.00693 0.00025 0.00718 3.44907 R15 2.70868 -0.00037 0.00345 -0.00171 0.00174 2.71042 R16 2.70623 0.00076 -0.00005 0.00104 0.00099 2.70722 R17 2.56317 0.00097 0.00011 0.00155 0.00166 2.56483 R18 2.63366 -0.00040 0.00199 -0.00149 0.00050 2.63416 R19 2.75107 0.00016 0.00067 -0.00007 0.00060 2.75167 R20 2.03424 -0.00049 -0.00003 -0.00108 -0.00110 2.03313 R21 2.77120 0.00031 0.00051 0.00042 0.00094 2.77213 R22 2.50749 0.00206 -0.00690 0.00506 -0.00184 2.50565 R23 2.53495 -0.00013 0.00169 0.00003 0.00172 2.53667 R24 2.84589 -0.00001 -0.00081 0.00067 -0.00013 2.84576 R25 2.71944 -0.00029 -0.00104 -0.00026 -0.00130 2.71814 R26 2.02953 0.00001 0.00009 -0.00001 0.00009 2.02961 R27 2.03448 0.00014 -0.00020 0.00038 0.00018 2.03466 R28 2.87522 0.00015 -0.00102 0.00027 -0.00076 2.87446 R29 2.05566 0.00001 0.00035 -0.00009 0.00026 2.05591 R30 2.04456 0.00012 -0.00027 0.00039 0.00012 2.04468 R31 2.87280 0.00044 -0.00033 0.00083 0.00050 2.87330 R32 2.04010 0.00003 0.00002 0.00009 0.00011 2.04021 R33 2.04136 0.00000 -0.00034 0.00019 -0.00014 2.04122 R34 2.76749 -0.00004 0.00019 -0.00061 -0.00042 2.76707 R35 1.91532 -0.00002 0.00010 -0.00005 0.00005 1.91537 R36 1.91945 0.00005 0.00009 0.00017 0.00027 1.91971 R37 2.02822 0.00011 0.00033 0.00013 0.00047 2.02869 A1 1.91515 -0.00029 -0.00264 -0.00170 -0.00435 1.91080 A2 1.91137 0.00003 0.00306 -0.00060 0.00246 1.91383 A3 1.87049 -0.00008 -0.00073 0.00086 0.00013 1.87063 A4 1.91088 -0.00032 0.00091 -0.00223 -0.00133 1.90956 A5 1.92603 0.00040 -0.00095 0.00230 0.00135 1.92738 A6 1.92952 0.00027 0.00032 0.00140 0.00172 1.93124 A7 2.04212 0.00043 0.00062 0.00087 0.00149 2.04361 A8 1.82488 -0.00001 -0.00697 0.00522 -0.00177 1.82311 A9 1.95129 0.00077 0.00564 0.00327 0.00891 1.96020 A10 1.70187 0.00036 -0.00269 0.00315 0.00046 1.70233 A11 2.04899 0.00031 0.00288 0.00046 0.00332 2.05231 A12 1.89386 0.00012 0.00068 -0.00226 -0.00160 1.89226 A13 2.00381 -0.00141 -0.00100 -0.00811 -0.00911 1.99470 A14 2.29886 0.00178 0.01488 0.00056 0.01544 2.31430 A15 2.10793 -0.00082 0.00040 -0.00236 -0.00196 2.10597 A16 1.92636 0.00042 0.00108 0.00249 0.00356 1.92992 A17 1.85540 0.00039 -0.00061 0.00319 0.00258 1.85797 A18 1.92055 0.00004 -0.00022 -0.00018 -0.00040 1.92014 A19 1.92285 -0.00040 -0.00081 -0.00234 -0.00315 1.91970 A20 1.91257 -0.00026 0.00059 -0.00195 -0.00136 1.91122 A21 1.92558 -0.00017 -0.00007 -0.00106 -0.00114 1.92445 A22 1.78499 0.00353 -0.00432 0.01551 0.01120 1.79619 A23 1.95549 -0.00041 -0.00024 0.00317 0.00294 1.95843 A24 2.03787 -0.00065 -0.00352 -0.00174 -0.00525 2.03262 A25 1.77115 -0.00027 0.00287 -0.00497 -0.00213 1.76902 A26 1.78631 -0.00167 0.00965 -0.01314 -0.00350 1.78281 A27 2.06787 0.00009 -0.00211 0.00101 -0.00114 2.06673 A28 2.09869 0.00003 -0.00463 0.00427 -0.00037 2.09832 A29 2.11640 0.00032 0.00460 -0.00305 0.00155 2.11795 A30 2.06662 -0.00035 0.00038 -0.00157 -0.00118 2.06544 A31 2.09499 0.00001 -0.00031 0.00045 0.00013 2.09512 A32 2.09712 0.00003 0.00448 -0.00114 0.00330 2.10042 A33 2.08979 -0.00005 -0.00328 -0.00027 -0.00359 2.08621 A34 2.09497 -0.00008 0.00084 -0.00008 0.00077 2.09574 A35 2.05059 0.00039 -0.00067 0.00070 0.00003 2.05062 A36 2.13510 -0.00031 -0.00035 -0.00004 -0.00040 2.13470 A37 2.06161 -0.00013 -0.00044 -0.00104 -0.00149 2.06012 A38 2.04017 0.00013 0.00113 0.00090 0.00204 2.04222 A39 2.18131 0.00000 -0.00069 0.00005 -0.00065 2.18066 A40 2.09233 0.00022 0.00019 0.00054 0.00074 2.09307 A41 2.11957 -0.00013 -0.00147 0.00041 -0.00106 2.11852 A42 2.07122 -0.00009 0.00126 -0.00095 0.00031 2.07153 A43 2.15200 0.00033 0.00006 0.00106 0.00112 2.15312 A44 2.04459 -0.00015 -0.00480 0.00112 -0.00368 2.04091 A45 2.08660 -0.00018 0.00474 -0.00218 0.00255 2.08915 A46 1.92855 0.00014 0.00046 0.00125 0.00170 1.93025 A47 1.91336 0.00007 0.00040 0.00068 0.00109 1.91445 A48 1.93732 -0.00012 -0.00067 -0.00047 -0.00114 1.93618 A49 1.92304 -0.00014 -0.00019 -0.00123 -0.00142 1.92162 A50 1.89378 0.00003 -0.00005 0.00018 0.00012 1.89390 A51 1.86682 0.00001 0.00004 -0.00050 -0.00046 1.86635 A52 1.90545 0.00028 -0.00113 0.00142 0.00028 1.90574 A53 1.96854 -0.00007 -0.00178 0.00038 -0.00138 1.96715 A54 1.95673 -0.00006 0.00154 -0.00071 0.00082 1.95755 A55 1.86328 -0.00016 0.00126 -0.00117 0.00009 1.86337 A56 1.84881 -0.00007 0.00026 -0.00016 0.00011 1.84891 A57 1.91474 0.00007 -0.00006 0.00020 0.00015 1.91488 A58 2.00058 -0.00012 0.00091 -0.00182 -0.00093 1.99965 A59 1.90663 -0.00001 0.00098 -0.00128 -0.00031 1.90632 A60 1.91470 0.00004 -0.00140 0.00196 0.00058 1.91527 A61 1.89927 0.00010 0.00157 -0.00095 0.00063 1.89990 A62 1.90054 0.00001 -0.00194 0.00195 0.00001 1.90055 A63 1.83478 -0.00001 -0.00019 0.00030 0.00011 1.83489 A64 2.11944 -0.00005 0.00048 -0.00075 -0.00030 2.11914 A65 2.16934 -0.00006 -0.00260 0.00082 -0.00179 2.16754 A66 1.99435 0.00011 0.00206 -0.00003 0.00202 1.99637 D1 3.07466 -0.00004 0.01811 0.01084 0.02895 3.10360 D2 0.99005 0.00013 0.02228 0.01108 0.03335 1.02340 D3 -1.12651 0.00010 0.02154 0.01143 0.03298 -1.09353 D4 1.40850 0.00051 -0.03547 0.01673 -0.01875 1.38975 D5 -0.82586 -0.00037 -0.03778 0.01034 -0.02745 -0.85331 D6 -2.93018 0.00075 -0.03738 0.01664 -0.02073 -2.95090 D7 1.51003 -0.00004 0.01868 0.00733 0.02601 1.53604 D8 -2.59977 0.00117 0.02240 0.01615 0.03855 -2.56123 D9 -0.29217 -0.00048 0.02427 0.00250 0.02677 -0.26540 D10 1.98619 0.00096 0.04279 0.02775 0.07053 2.05672 D11 -2.40943 0.00112 0.03431 0.03409 0.06840 -2.34103 D12 -0.07800 0.00040 0.03819 0.02527 0.06347 -0.01453 D13 -1.15252 0.00061 -0.03798 0.04872 0.01076 -1.14175 D14 -3.03620 -0.00068 -0.03901 0.04554 0.00651 -3.02969 D15 0.78098 0.00053 -0.03061 0.04189 0.01127 0.79225 D16 0.82091 -0.00002 -0.00132 -0.00019 -0.00151 0.81939 D17 2.90595 -0.00003 -0.00205 0.00025 -0.00180 2.90415 D18 -1.29208 0.00001 -0.00261 0.00074 -0.00187 -1.29395 D19 1.27146 -0.00032 -0.00905 -0.04715 -0.05620 1.21526 D20 -1.81101 -0.00018 -0.01597 -0.04001 -0.05597 -1.86699 D21 -2.98971 0.00032 -0.00972 -0.04029 -0.05003 -3.03974 D22 0.21101 0.00045 -0.01664 -0.03315 -0.04981 0.16120 D23 -0.84542 -0.00033 -0.00728 -0.04617 -0.05343 -0.89885 D24 2.35530 -0.00020 -0.01420 -0.03903 -0.05321 2.30209 D25 -3.00591 0.00017 -0.01569 0.01499 -0.00070 -3.00661 D26 0.08118 -0.00005 0.00143 -0.00553 -0.00407 0.07711 D27 0.07823 0.00006 -0.00881 0.00799 -0.00083 0.07740 D28 -3.11787 -0.00016 0.00831 -0.01253 -0.00419 -3.12206 D29 3.06871 -0.00015 0.01007 -0.01048 -0.00038 3.06832 D30 -0.07168 -0.00021 0.01379 -0.01241 0.00138 -0.07030 D31 -0.01482 -0.00003 0.00346 -0.00366 -0.00019 -0.01501 D32 3.12798 -0.00009 0.00718 -0.00559 0.00158 3.12955 D33 -0.09917 -0.00003 0.00901 -0.00819 0.00082 -0.09835 D34 2.96783 -0.00004 0.00671 0.00032 0.00702 2.97486 D35 3.09671 0.00019 -0.00837 0.01227 0.00394 3.10064 D36 -0.11948 0.00018 -0.01068 0.02079 0.01014 -0.10934 D37 0.05216 -0.00004 -0.00333 0.00348 0.00016 0.05232 D38 -3.07615 -0.00003 -0.00430 0.01080 0.00651 -3.06964 D39 -3.01112 -0.00007 -0.00090 -0.00549 -0.00637 -3.01749 D40 0.14376 -0.00006 -0.00186 0.00183 -0.00002 0.14374 D41 -3.06103 -0.00006 0.00184 -0.02128 -0.01944 -3.08047 D42 0.06814 -0.00012 -0.00808 -0.01762 -0.02567 0.04247 D43 0.00414 -0.00005 -0.00047 -0.01256 -0.01303 -0.00890 D44 3.13330 -0.00012 -0.01039 -0.00890 -0.01927 3.11404 D45 0.01044 0.00008 -0.00196 0.00085 -0.00112 0.00933 D46 3.13986 0.00002 -0.00283 0.00111 -0.00173 3.13813 D47 3.13757 0.00007 -0.00088 -0.00711 -0.00800 3.12957 D48 -0.01619 0.00002 -0.00176 -0.00685 -0.00861 -0.02481 D49 -0.64276 0.00012 0.00270 0.00630 0.00900 -0.63375 D50 1.48001 0.00008 0.00303 0.00602 0.00905 1.48906 D51 -2.74463 0.00006 0.00291 0.00555 0.00847 -2.73616 D52 2.51314 0.00013 0.00166 0.01418 0.01584 2.52898 D53 -1.64728 0.00009 0.00198 0.01391 0.01589 -1.63139 D54 0.41127 0.00007 0.00187 0.01344 0.01531 0.42658 D55 -0.03156 -0.00004 0.00214 -0.00092 0.00122 -0.03034 D56 3.10880 0.00002 -0.00165 0.00105 -0.00060 3.10820 D57 3.12187 0.00001 0.00301 -0.00118 0.00183 3.12370 D58 -0.02096 0.00007 -0.00078 0.00079 0.00001 -0.02095 D59 0.97326 0.00007 -0.00295 -0.00339 -0.00634 0.96693 D60 3.04154 0.00002 -0.00323 -0.00368 -0.00690 3.03464 D61 -1.06982 0.00002 -0.00347 -0.00367 -0.00714 -1.07696 D62 -1.14378 -0.00001 -0.00362 -0.00426 -0.00788 -1.15166 D63 0.92450 -0.00006 -0.00391 -0.00454 -0.00844 0.91605 D64 3.09633 -0.00007 -0.00415 -0.00453 -0.00868 3.08765 D65 3.10098 0.00004 -0.00353 -0.00307 -0.00660 3.09439 D66 -1.11393 -0.00001 -0.00381 -0.00336 -0.00716 -1.12109 D67 1.05790 -0.00002 -0.00405 -0.00335 -0.00740 1.05050 D68 -0.85506 -0.00003 0.00007 -0.00588 -0.00580 -0.86086 D69 -2.99138 -0.00007 -0.00337 -0.00237 -0.00574 -2.99712 D70 1.28915 -0.00007 -0.00292 -0.00310 -0.00602 1.28313 D71 -2.98798 -0.00002 0.00210 -0.00645 -0.00435 -2.99233 D72 1.15888 -0.00006 -0.00134 -0.00295 -0.00429 1.15459 D73 -0.84378 -0.00006 -0.00089 -0.00367 -0.00456 -0.84834 D74 1.25522 0.00001 0.00144 -0.00605 -0.00461 1.25061 D75 -0.88110 -0.00003 -0.00200 -0.00255 -0.00455 -0.88565 D76 -2.88376 -0.00003 -0.00155 -0.00327 -0.00482 -2.88858 D77 0.37084 -0.00000 0.00178 0.01388 0.01567 0.38651 D78 -2.75949 0.00006 0.01078 0.01055 0.02135 -2.73814 D79 2.51115 -0.00002 0.00489 0.01021 0.01510 2.52625 D80 -0.61918 0.00004 0.01389 0.00688 0.02079 -0.59840 D81 -1.78098 0.00002 0.00447 0.01110 0.01557 -1.76541 D82 1.37188 0.00008 0.01347 0.00776 0.02125 1.39313 Item Value Threshold Converged? Maximum Force 0.003531 0.000450 NO RMS Force 0.000492 0.000300 NO Maximum Displacement 0.260123 0.001800 NO RMS Displacement 0.057535 0.001200 NO Predicted change in Energy=-1.995164D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.603829 0.849873 0.305502 2 1 0 1.325217 1.329988 1.234922 3 1 0 0.817200 0.177172 -0.002263 4 1 0 1.756128 1.600048 -0.460666 5 8 0 2.803112 0.131581 0.547955 6 15 0 3.411279 -0.732648 -0.687723 7 7 0 4.167133 0.352412 -1.602857 8 8 0 2.408543 -1.565399 -1.323180 9 8 0 4.509833 -1.544866 0.144909 10 6 0 4.448506 -2.967458 0.236385 11 1 0 4.281693 -3.402669 -0.735371 12 1 0 5.401773 -3.290105 0.626487 13 1 0 3.651325 -3.261301 0.905237 14 16 0 5.588386 0.910589 -1.583512 15 6 0 5.652921 1.807160 0.004961 16 8 0 5.762605 1.982675 -2.520248 17 8 0 6.646833 -0.043260 -1.434522 18 6 0 5.642390 1.122541 1.176846 19 6 0 5.524040 1.839309 2.438800 20 6 0 5.540371 3.306073 2.455538 21 6 0 5.604512 3.949805 1.279363 22 6 0 5.643183 3.200258 0.052329 23 1 0 5.667556 0.046949 1.178236 24 1 0 5.616300 5.022576 1.228837 25 1 0 5.663408 3.720467 -0.890143 26 6 0 5.509634 3.975022 3.804366 27 6 0 4.629647 3.194486 4.768799 28 7 0 5.117028 1.755869 4.837490 29 6 0 5.323996 1.120241 3.534711 30 1 0 6.520668 4.051239 4.198855 31 1 0 5.124609 4.983249 3.727193 32 1 0 4.666390 3.584084 5.775017 33 1 0 4.454061 1.203947 5.369636 34 1 0 5.281877 0.047690 3.553182 35 1 0 3.603673 3.144380 4.434698 36 1 0 5.983341 1.712023 5.366230 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082569 0.000000 3 H 1.079830 1.765699 0.000000 4 H 1.083038 1.770208 1.765304 0.000000 5 O 1.418805 2.022937 2.061229 2.066371 0.000000 6 P 2.599566 3.507518 2.833174 2.869242 1.625933 7 N 3.234166 4.133417 3.716808 2.945189 2.556426 8 O 3.022203 4.012573 2.704394 3.345091 2.556672 9 O 3.769009 4.426590 4.077085 4.223754 2.426071 10 C 4.761196 5.405557 4.809577 5.347606 3.522561 11 H 5.132104 5.917841 5.035417 5.610804 4.040303 12 H 5.627329 6.191426 5.782356 6.195662 4.297341 13 H 4.631812 5.157461 4.547408 5.393531 3.515504 14 S 4.410074 5.127775 5.079613 4.052448 3.592737 15 C 4.171554 4.524325 5.103049 3.929974 3.350197 16 O 5.153981 5.849591 5.835848 4.521076 4.647474 17 O 5.408998 6.109938 6.007044 5.250509 4.328392 18 C 4.140478 4.322544 5.056331 4.244112 3.072296 19 C 4.571433 4.397596 5.556603 4.760390 3.727611 20 C 5.113897 4.812727 6.175691 5.072993 4.605308 21 C 5.153974 5.017747 6.228458 4.833127 4.791830 22 C 4.680255 4.851935 5.694923 4.234741 4.210514 23 H 4.233229 4.528279 4.993645 4.516346 2.934187 24 H 5.862075 5.661152 6.930001 5.428540 5.683262 25 H 5.113713 5.389823 6.068691 4.466258 4.809316 26 C 6.104418 5.577418 7.136738 6.157906 5.718523 27 C 5.879950 5.184969 6.811900 6.176298 5.525680 28 N 5.805370 5.247639 6.663635 6.276177 5.137376 29 C 4.933613 4.617711 5.806098 5.378005 4.031503 30 H 7.041466 6.571364 8.073868 7.100726 6.520200 31 H 6.417839 5.830362 7.453925 6.350660 6.247847 32 H 6.838917 6.070985 7.733065 7.161688 6.535576 33 H 5.821911 5.186657 6.567977 6.436471 5.208090 34 H 4.971817 4.761699 5.708879 5.563425 3.896499 35 H 5.129756 4.326887 6.021244 5.455545 4.982431 36 H 6.747918 6.237931 7.606938 7.199624 5.985601 6 7 8 9 10 6 P 0.000000 7 N 1.608149 0.000000 8 O 1.450089 2.617032 0.000000 9 O 1.599937 2.602268 2.563421 0.000000 10 C 2.631386 3.805722 2.925655 1.426848 0.000000 11 H 2.808719 3.855683 2.688823 2.068422 1.077750 12 H 3.497113 4.445475 3.966766 2.018250 1.079351 13 H 2.998205 4.428941 3.063729 2.064288 1.081298 14 S 2.870969 1.527055 4.038526 3.190608 4.432900 15 C 3.457658 2.628486 4.864576 3.544336 4.929619 16 O 4.032352 2.458636 5.027080 4.595220 5.816330 17 O 3.391427 2.516705 4.504709 3.052244 4.021878 18 C 3.449087 3.239789 4.892128 3.076141 4.363246 19 C 4.566604 4.515202 5.954062 4.212267 5.395592 20 C 5.542959 5.203890 6.915077 5.471072 6.743441 21 C 5.532185 4.828508 6.885124 5.716356 7.090323 22 C 4.582230 3.609514 5.921690 4.879474 6.285050 23 H 3.029911 3.174753 4.413379 2.223052 3.385235 24 H 6.454296 5.650576 7.759118 6.747627 8.135684 25 H 4.994326 3.753744 6.222704 5.488698 6.890093 26 C 6.836966 6.645575 8.161173 6.697790 7.877468 27 C 6.832308 6.992089 8.043756 6.622400 7.651480 28 N 6.295258 6.659585 7.504703 5.769216 6.627738 29 C 4.992057 5.321889 6.269899 4.388213 5.324915 30 H 7.512158 7.271885 8.885328 7.196827 8.322087 31 H 7.422834 7.125367 8.704486 7.471747 8.709570 32 H 7.872515 8.070068 9.055354 7.617661 8.581761 33 H 6.444330 7.030157 7.526433 5.903969 6.614448 34 H 4.700355 5.283962 5.885321 3.840392 4.559251 35 H 6.427095 6.675675 7.534156 6.419692 7.462850 36 H 7.017283 7.329074 8.262498 6.327775 7.111158 11 12 13 14 15 11 H 0.000000 12 H 1.766892 0.000000 13 H 1.763220 1.772738 0.000000 14 S 4.585955 4.750237 5.229794 0.000000 15 C 5.437893 5.141156 5.523240 1.825172 0.000000 16 O 5.863515 6.150964 6.609897 1.434292 2.533677 17 O 4.167532 4.042269 4.980294 1.432598 2.546376 18 C 5.097607 4.453340 4.822467 2.769010 1.357250 19 C 6.252769 5.441536 5.645804 4.128638 2.437460 20 C 7.534812 6.846474 7.007306 4.696230 2.874845 21 C 7.737434 7.272115 7.480305 4.175302 2.493466 22 C 6.787693 6.520181 6.815182 2.814527 1.393937 23 H 4.181193 3.392786 3.883843 2.894719 2.115451 24 H 8.753516 8.337237 8.519887 4.981819 3.440656 25 H 7.257558 7.177516 7.484448 2.895134 2.112360 26 C 8.749135 7.930486 8.013902 6.198885 4.376714 27 C 8.598803 7.733360 7.586924 6.818154 5.066153 28 N 7.639704 6.578410 6.540863 6.493531 4.862422 29 C 6.306878 5.283462 5.376790 5.129334 3.610981 30 H 9.215223 8.240696 8.517881 6.645946 4.835041 31 H 9.536698 8.839660 8.837795 6.708594 4.921551 32 H 9.557607 8.619897 8.461939 7.883248 6.117536 33 H 7.649950 6.602433 6.365036 7.051171 5.529997 34 H 5.594375 4.440811 4.540896 5.217678 3.977848 35 H 8.369777 7.690138 7.313830 6.719208 5.060646 36 H 8.141573 6.915538 7.076207 7.006939 5.372283 16 17 18 19 20 16 O 0.000000 17 O 2.462737 0.000000 18 C 3.797734 3.031046 0.000000 19 C 4.966852 4.450545 1.456122 0.000000 20 C 5.153563 5.251177 2.532444 1.466950 0.000000 21 C 4.281546 4.939249 2.829376 2.409349 1.342346 22 C 2.848670 3.706541 2.362509 2.749840 2.407734 23 H 4.175506 2.791707 1.075888 2.195945 3.502794 24 H 4.828876 5.815340 3.900469 3.406716 2.111148 25 H 2.384744 3.927991 3.319955 3.826230 3.373491 26 C 6.635825 6.699683 3.880480 2.535004 1.505913 27 C 7.475445 7.282392 4.268575 2.839954 2.488583 28 N 7.389487 6.701888 3.751990 2.434407 2.873334 29 C 6.131778 5.272278 2.379267 1.325933 2.447303 30 H 7.071065 6.965327 4.298974 2.997281 2.134340 31 H 6.959957 7.363848 4.655903 3.421091 2.145434 32 H 8.519249 8.310068 5.306123 3.861366 3.443846 33 H 8.035482 7.256745 4.358697 3.184076 3.753794 34 H 6.392324 5.171902 2.632916 2.123767 3.447999 35 H 7.374402 7.339592 4.342556 3.061801 2.773809 36 H 7.894207 7.054890 4.244370 2.965975 3.348036 21 22 23 24 25 21 C 0.000000 22 C 1.438377 0.000000 23 H 3.904675 3.348376 0.000000 24 H 1.074025 2.169271 4.976149 0.000000 25 H 2.182389 1.076698 4.215797 2.487526 0.000000 26 C 2.526910 3.833520 4.727711 2.782462 4.703919 27 C 3.700950 4.824146 4.886347 4.104476 5.776585 28 N 4.208476 5.026019 4.075982 4.893161 6.079799 29 C 3.629286 4.068826 2.612081 4.542105 5.143511 30 H 3.061546 4.322942 5.087856 3.253058 5.171286 31 H 2.700034 4.117354 5.582028 2.546583 4.817127 32 H 4.607030 5.818127 5.885920 4.862030 6.740697 33 H 5.059012 5.802846 4.514316 5.751430 6.854212 34 H 4.527786 4.724955 2.406058 5.501264 5.777368 35 H 3.822068 4.834034 4.945527 4.225616 5.738319 36 H 4.674790 5.528842 4.517907 5.311544 6.578632 26 27 28 29 30 26 C 0.000000 27 C 1.521099 0.000000 28 N 2.479138 1.520486 0.000000 29 C 2.873490 2.511491 1.464271 0.000000 30 H 1.087943 2.152863 2.765282 3.234789 0.000000 31 H 1.082000 2.128287 3.413035 3.872937 1.743585 32 H 2.178843 1.079635 2.103426 3.394398 2.478077 33 H 3.353082 2.086644 1.013569 2.032423 3.707919 34 H 3.941941 3.435906 2.143477 1.073536 4.240271 35 H 2.172549 1.080166 2.092952 2.804750 3.063800 36 H 2.790158 2.094543 1.015867 2.034552 2.668973 31 32 33 34 35 31 H 0.000000 32 H 2.522144 0.000000 33 H 4.174971 2.423730 0.000000 34 H 4.941129 4.221546 2.306884 0.000000 35 H 2.489026 1.766115 2.315718 3.630830 0.000000 36 H 3.758296 2.325098 1.611475 2.559140 2.929543 36 36 H 0.000000 Stoichiometry C11H16N2O5PS(1+) Framework group C1[X(C11H16N2O5PS)] Deg. of freedom 102 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 0.924601 -1.485636 -2.565140 2 1 0 -0.027889 -1.906602 -2.860956 3 1 0 1.724184 -2.116067 -2.924662 4 1 0 1.031124 -0.493685 -2.986633 5 8 0 0.936378 -1.430854 -1.147442 6 15 0 2.292693 -0.881238 -0.438930 7 7 0 2.192419 0.718681 -0.566778 8 8 0 3.484428 -1.523129 -0.959030 9 8 0 1.926116 -1.292284 1.063222 10 6 0 2.729072 -2.230985 1.777361 11 1 0 3.774750 -1.991950 1.672641 12 1 0 2.435887 -2.158155 2.813574 13 1 0 2.548287 -3.230434 1.406384 14 16 0 1.559576 1.788809 0.319920 15 6 0 -0.220851 1.399330 0.221754 16 8 0 1.598377 3.087966 -0.286609 17 8 0 1.813795 1.685024 1.725956 18 6 0 -0.707828 0.276037 0.807581 19 6 0 -2.091590 -0.119947 0.586921 20 6 0 -2.995871 0.756116 -0.165894 21 6 0 -2.491387 1.885748 -0.686779 22 6 0 -1.099009 2.199093 -0.507820 23 1 0 -0.062561 -0.355103 1.393096 24 1 0 -3.104337 2.564336 -1.250109 25 1 0 -0.691280 3.090490 -0.953293 26 6 0 -4.434920 0.325127 -0.271542 27 6 0 -4.532606 -1.187698 -0.396283 28 7 0 -3.810453 -1.833495 0.775605 29 6 0 -2.461799 -1.317664 1.018798 30 1 0 -4.984388 0.664349 0.604034 31 1 0 -4.910082 0.772400 -1.134613 32 1 0 -5.551616 -1.543290 -0.368307 33 1 0 -3.755991 -2.834125 0.623634 34 1 0 -1.818292 -1.992710 1.550486 35 1 0 -4.042569 -1.555649 -1.285796 36 1 0 -4.362231 -1.723383 1.621419 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4481957 0.2210493 0.1835519 Standard basis: 6-31G(d) (6D, 7F) There are 340 symmetry adapted cartesian basis functions of A symmetry. There are 340 symmetry adapted basis functions of A symmetry. 340 basis functions, 672 primitive gaussians, 340 cartesian basis functions 83 alpha electrons 83 beta electrons nuclear repulsion energy 2084.9177205908 Hartrees. NAtoms= 36 NActive= 36 NUniq= 36 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= 340 RedAO= T EigKep= 3.97D-04 NBF= 340 NBsUse= 340 1.00D-06 EigRej= -1.00D+00 NBFU= 340 Initial guess from the checkpoint file: "gau.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999989 0.000857 0.002603 -0.003781 Ang= 0.54 deg. ExpMin= 9.98D-02 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 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) = -1646.91622654 A.U. after 14 cycles NFock= 14 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 -0.000381975 -0.000663573 0.000149881 2 1 0.000232022 0.000114399 0.000016815 3 1 0.000159180 -0.000062210 -0.000110232 4 1 0.000038766 0.000069082 0.000077385 5 8 0.001012958 0.000079196 -0.000820035 6 15 -0.001508189 -0.000211623 -0.000341727 7 7 0.000823270 0.000618351 -0.000792141 8 8 0.000731491 0.000402772 0.000707660 9 8 -0.000880791 -0.000445653 0.001887982 10 6 0.000069257 0.000355542 -0.000947857 11 1 0.000041274 0.000044330 -0.000021970 12 1 0.000151574 0.000046783 -0.000035420 13 1 0.000002027 -0.000027460 -0.000106754 14 16 -0.000817941 0.001002371 -0.000727474 15 6 0.000332420 0.000241295 -0.000796074 16 8 -0.000315750 -0.001063262 0.001023426 17 8 0.000371880 -0.000134005 0.000356932 18 6 -0.000364201 0.000363406 0.000612930 19 6 0.000826195 0.001859623 -0.002720553 20 6 0.000960572 0.000546960 -0.001053788 21 6 0.000083468 -0.000335493 0.001001935 22 6 -0.000550185 -0.001195547 -0.000075552 23 1 -0.000158719 -0.000046442 -0.000243071 24 1 0.000056453 -0.000007425 -0.000046574 25 1 0.000121983 0.000394465 0.000089043 26 6 -0.000128665 0.000062492 -0.000132855 27 6 -0.000121474 0.000336379 0.000163043 28 7 -0.000678130 -0.000586399 0.000247168 29 6 -0.000554727 -0.001799259 0.002692355 30 1 -0.000019134 0.000031130 -0.000211146 31 1 -0.000100956 0.000082216 0.000044450 32 1 -0.000048469 -0.000154860 0.000061452 33 1 0.000138036 0.000113079 0.000133594 34 1 0.000491377 -0.000009686 0.000194944 35 1 -0.000023223 -0.000066553 -0.000087076 36 1 0.000008325 0.000045580 -0.000190696 ------------------------------------------------------------------- Cartesian Forces: Max 0.002720553 RMS 0.000672936 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003363604 RMS 0.000406433 Search for a local minimum. Step number 20 out of a maximum of 195 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 18 19 20 DE= -2.37D-04 DEPred=-2.00D-04 R= 1.19D+00 TightC=F SS= 1.41D+00 RLast= 2.12D-01 DXNew= 4.1010D+00 6.3739D-01 Trust test= 1.19D+00 RLast= 2.12D-01 DXMaxT set to 2.44D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 0 0 0 0 1 1 0 1 0 Eigenvalues --- 0.00157 0.00231 0.00302 0.00373 0.00631 Eigenvalues --- 0.00785 0.00856 0.01091 0.01234 0.01268 Eigenvalues --- 0.01482 0.01541 0.01669 0.01835 0.01907 Eigenvalues --- 0.02141 0.02174 0.02414 0.03413 0.03723 Eigenvalues --- 0.03949 0.04583 0.05190 0.05796 0.06119 Eigenvalues --- 0.07776 0.08004 0.09038 0.09641 0.09782 Eigenvalues --- 0.09818 0.09842 0.10190 0.10241 0.10679 Eigenvalues --- 0.12236 0.12262 0.13415 0.13845 0.14855 Eigenvalues --- 0.15834 0.15858 0.15939 0.15986 0.15998 Eigenvalues --- 0.16005 0.16021 0.16090 0.16171 0.16407 Eigenvalues --- 0.16880 0.17929 0.19187 0.19813 0.20135 Eigenvalues --- 0.21125 0.21708 0.22215 0.22538 0.23307 Eigenvalues --- 0.23756 0.23973 0.24645 0.25027 0.26198 Eigenvalues --- 0.27294 0.27554 0.30580 0.30840 0.32195 Eigenvalues --- 0.33186 0.33403 0.33527 0.33589 0.33680 Eigenvalues --- 0.33720 0.33947 0.34123 0.34339 0.34456 Eigenvalues --- 0.34736 0.34823 0.34861 0.35181 0.35695 Eigenvalues --- 0.37280 0.37554 0.37890 0.37970 0.40805 Eigenvalues --- 0.41847 0.42988 0.44222 0.48187 0.50438 Eigenvalues --- 0.51543 0.54510 0.57529 0.59005 0.70077 Eigenvalues --- 0.78209 1.03217 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 20 19 18 17 RFO step: Lambda=-4.16971722D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.33523 0.56616 -1.11804 0.21665 Iteration 1 RMS(Cart)= 0.05036980 RMS(Int)= 0.00136800 Iteration 2 RMS(Cart)= 0.00206474 RMS(Int)= 0.00001594 Iteration 3 RMS(Cart)= 0.00000400 RMS(Int)= 0.00001582 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001582 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04576 0.00001 -0.00085 0.00040 -0.00046 2.04530 R2 2.04058 -0.00005 0.00118 -0.00022 0.00096 2.04154 R3 2.04664 -0.00000 -0.00112 0.00038 -0.00074 2.04591 R4 2.68115 -0.00034 0.00007 0.00002 0.00009 2.68124 R5 3.07257 -0.00116 -0.00444 -0.00023 -0.00467 3.06790 R6 3.03896 0.00062 -0.00913 0.00544 -0.00369 3.03527 R7 2.74027 -0.00105 0.00307 -0.00350 -0.00043 2.73985 R8 3.02344 -0.00001 0.01011 -0.00351 0.00660 3.03004 R9 2.88571 -0.00057 -0.00209 -0.00093 -0.00302 2.88269 R10 2.69635 -0.00050 -0.00020 0.00023 0.00003 2.69638 R11 2.03665 -0.00000 0.00027 -0.00006 0.00021 2.03686 R12 2.03968 0.00011 0.00019 0.00020 0.00039 2.04006 R13 2.04336 -0.00006 -0.00071 0.00004 -0.00066 2.04270 R14 3.44907 -0.00033 0.00934 -0.00506 0.00428 3.45336 R15 2.71042 -0.00150 0.00410 -0.00368 0.00042 2.71084 R16 2.70722 0.00040 0.00020 0.00023 0.00042 2.70764 R17 2.56483 0.00029 0.00061 0.00030 0.00091 2.56574 R18 2.63416 -0.00061 0.00223 -0.00194 0.00030 2.63446 R19 2.75167 0.00000 0.00088 -0.00058 0.00030 2.75197 R20 2.03313 0.00004 -0.00037 0.00011 -0.00026 2.03287 R21 2.77213 -0.00010 0.00080 -0.00014 0.00065 2.77279 R22 2.50565 0.00336 -0.00770 0.00760 -0.00010 2.50555 R23 2.53667 -0.00111 0.00231 -0.00205 0.00025 2.53692 R24 2.84576 0.00007 -0.00088 0.00042 -0.00046 2.84530 R25 2.71814 0.00009 -0.00149 0.00062 -0.00087 2.71727 R26 2.02961 -0.00000 0.00012 -0.00003 0.00010 2.02971 R27 2.03466 0.00011 -0.00015 0.00033 0.00019 2.03485 R28 2.87446 0.00062 -0.00130 0.00136 0.00005 2.87451 R29 2.05591 -0.00009 0.00044 -0.00035 0.00009 2.05601 R30 2.04468 0.00011 -0.00024 0.00029 0.00005 2.04474 R31 2.87330 0.00035 -0.00020 0.00059 0.00039 2.87370 R32 2.04021 -0.00000 0.00006 -0.00003 0.00003 2.04024 R33 2.04122 0.00005 -0.00039 0.00026 -0.00013 2.04109 R34 2.76707 -0.00004 0.00006 -0.00017 -0.00011 2.76696 R35 1.91537 -0.00008 0.00012 -0.00017 -0.00005 1.91532 R36 1.91971 -0.00009 0.00018 -0.00015 0.00003 1.91974 R37 2.02869 -0.00001 0.00049 -0.00017 0.00032 2.02901 A1 1.91080 0.00030 -0.00414 0.00185 -0.00229 1.90851 A2 1.91383 -0.00007 0.00396 -0.00218 0.00178 1.91561 A3 1.87063 -0.00019 -0.00061 0.00056 -0.00005 1.87057 A4 1.90956 0.00008 0.00056 -0.00050 0.00007 1.90962 A5 1.92738 -0.00011 -0.00062 0.00042 -0.00020 1.92719 A6 1.93124 -0.00001 0.00081 -0.00013 0.00067 1.93191 A7 2.04361 -0.00002 0.00091 -0.00058 0.00033 2.04394 A8 1.82311 0.00029 -0.00766 0.00477 -0.00290 1.82021 A9 1.96020 0.00036 0.00874 -0.00127 0.00748 1.96767 A10 1.70233 -0.00068 -0.00280 -0.00037 -0.00318 1.69915 A11 2.05231 -0.00009 0.00386 -0.00253 0.00135 2.05366 A12 1.89226 0.00056 0.00040 0.00227 0.00265 1.89491 A13 1.99470 -0.00047 -0.00397 -0.00191 -0.00587 1.98883 A14 2.31430 0.00038 0.01981 -0.00906 0.01075 2.32504 A15 2.10597 -0.00102 -0.00013 -0.00177 -0.00190 2.10408 A16 1.92992 -0.00010 0.00223 -0.00018 0.00205 1.93197 A17 1.85797 -0.00013 0.00019 0.00033 0.00052 1.85849 A18 1.92014 0.00014 -0.00042 0.00039 -0.00004 1.92010 A19 1.91970 -0.00001 -0.00184 -0.00032 -0.00216 1.91754 A20 1.91122 -0.00000 0.00020 -0.00057 -0.00037 1.91084 A21 1.92445 0.00011 -0.00036 0.00039 0.00002 1.92447 A22 1.79619 0.00109 -0.00074 0.00458 0.00384 1.80003 A23 1.95843 -0.00038 0.00080 0.00062 0.00143 1.95985 A24 2.03262 0.00013 -0.00521 0.00332 -0.00192 2.03070 A25 1.76902 -0.00045 0.00190 -0.00471 -0.00281 1.76622 A26 1.78281 -0.00056 0.00862 -0.00872 -0.00009 1.78272 A27 2.06673 0.00021 -0.00244 0.00238 -0.00007 2.06666 A28 2.09832 0.00054 -0.00468 0.00384 -0.00085 2.09747 A29 2.11795 -0.00020 0.00503 -0.00322 0.00181 2.11976 A30 2.06544 -0.00034 0.00001 -0.00082 -0.00082 2.06462 A31 2.09512 0.00004 -0.00029 0.00058 0.00026 2.09538 A32 2.10042 -0.00026 0.00565 -0.00337 0.00228 2.10270 A33 2.08621 0.00022 -0.00454 0.00230 -0.00226 2.08395 A34 2.09574 -0.00009 0.00111 -0.00047 0.00064 2.09638 A35 2.05062 0.00027 -0.00071 0.00021 -0.00049 2.05013 A36 2.13470 -0.00019 -0.00048 0.00004 -0.00043 2.13428 A37 2.06012 0.00005 -0.00093 0.00019 -0.00076 2.05937 A38 2.04222 0.00000 0.00176 -0.00064 0.00112 2.04334 A39 2.18066 -0.00005 -0.00085 0.00057 -0.00028 2.18038 A40 2.09307 0.00012 0.00042 0.00002 0.00043 2.09350 A41 2.11852 -0.00001 -0.00183 0.00100 -0.00082 2.11769 A42 2.07153 -0.00011 0.00140 -0.00102 0.00038 2.07192 A43 2.15312 0.00022 0.00043 0.00046 0.00089 2.15401 A44 2.04091 0.00028 -0.00612 0.00366 -0.00247 2.03844 A45 2.08915 -0.00050 0.00570 -0.00411 0.00158 2.09073 A46 1.93025 0.00032 0.00097 -0.00051 0.00045 1.93070 A47 1.91445 -0.00016 0.00073 -0.00020 0.00053 1.91498 A48 1.93618 -0.00011 -0.00101 0.00027 -0.00074 1.93544 A49 1.92162 0.00002 -0.00065 0.00128 0.00063 1.92225 A50 1.89390 -0.00013 0.00001 -0.00086 -0.00085 1.89305 A51 1.86635 0.00004 -0.00010 0.00006 -0.00004 1.86631 A52 1.90574 0.00027 -0.00107 0.00075 -0.00030 1.90544 A53 1.96715 0.00003 -0.00228 0.00138 -0.00089 1.96626 A54 1.95755 -0.00007 0.00184 -0.00091 0.00092 1.95847 A55 1.86337 -0.00026 0.00135 -0.00123 0.00011 1.86348 A56 1.84891 -0.00004 0.00033 -0.00027 0.00006 1.84898 A57 1.91488 0.00005 -0.00004 0.00015 0.00012 1.91500 A58 1.99965 -0.00003 0.00068 -0.00055 0.00013 1.99978 A59 1.90632 0.00007 0.00089 0.00044 0.00130 1.90763 A60 1.91527 -0.00009 -0.00122 -0.00029 -0.00150 1.91377 A61 1.89990 0.00013 0.00175 0.00039 0.00215 1.90205 A62 1.90055 -0.00007 -0.00198 -0.00012 -0.00212 1.89843 A63 1.83489 -0.00000 -0.00016 0.00019 0.00004 1.83492 A64 2.11914 -0.00026 0.00041 -0.00052 -0.00015 2.11900 A65 2.16754 0.00025 -0.00321 0.00171 -0.00154 2.16600 A66 1.99637 0.00002 0.00273 -0.00105 0.00164 1.99801 D1 3.10360 0.00011 0.02774 -0.00899 0.01875 3.12235 D2 1.02340 -0.00008 0.03345 -0.01180 0.02165 1.04505 D3 -1.09353 -0.00010 0.03262 -0.01136 0.02126 -1.07228 D4 1.38975 0.00031 -0.04677 0.01159 -0.03519 1.35456 D5 -0.85331 -0.00002 -0.05183 0.01214 -0.03971 -0.89302 D6 -2.95090 0.00076 -0.04918 0.01503 -0.03412 -2.98502 D7 1.53604 -0.00048 0.02988 0.00264 0.03253 1.56857 D8 -2.56123 0.00017 0.03779 0.00316 0.04095 -2.52028 D9 -0.26540 -0.00004 0.03596 0.00035 0.03631 -0.22909 D10 2.05672 0.00077 0.06904 0.01566 0.08470 2.14142 D11 -2.34103 0.00096 0.05971 0.02124 0.08097 -2.26006 D12 -0.01453 0.00094 0.06205 0.01812 0.08016 0.06563 D13 -1.14175 -0.00032 -0.03506 0.01722 -0.01783 -1.15958 D14 -3.02969 -0.00022 -0.03717 0.02007 -0.01710 -3.04678 D15 0.79225 -0.00026 -0.02742 0.01105 -0.01639 0.77586 D16 0.81939 0.00008 -0.00201 0.00804 0.00603 0.82542 D17 2.90415 -0.00007 -0.00288 0.00775 0.00487 2.90902 D18 -1.29395 0.00006 -0.00343 0.00861 0.00518 -1.28876 D19 1.21526 0.00026 -0.02845 -0.00489 -0.03332 1.18194 D20 -1.86699 0.00023 -0.03521 -0.00091 -0.03611 -1.90310 D21 -3.03974 0.00007 -0.02714 -0.00435 -0.03149 -3.07123 D22 0.16120 0.00003 -0.03390 -0.00036 -0.03428 0.12692 D23 -0.89885 -0.00009 -0.02582 -0.00684 -0.03267 -0.93152 D24 2.30209 -0.00012 -0.03258 -0.00286 -0.03546 2.26663 D25 -3.00661 -0.00012 -0.01562 0.00581 -0.00981 -3.01641 D26 0.07711 -0.00011 0.00007 -0.00407 -0.00393 0.07318 D27 0.07740 -0.00008 -0.00887 0.00186 -0.00701 0.07039 D28 -3.12206 -0.00007 0.00683 -0.00802 -0.00113 -3.12319 D29 3.06832 0.00009 0.00978 -0.00511 0.00473 3.07305 D30 -0.07030 0.00001 0.01412 -0.00903 0.00510 -0.06520 D31 -0.01501 0.00003 0.00332 -0.00135 0.00199 -0.01302 D32 3.12955 -0.00006 0.00766 -0.00528 0.00236 3.13191 D33 -0.09835 0.00013 0.00901 0.00052 0.00953 -0.08882 D34 2.97486 -0.00003 0.00838 -0.00310 0.00527 2.98013 D35 3.10064 0.00014 -0.00703 0.01052 0.00356 3.10421 D36 -0.10934 -0.00002 -0.00766 0.00689 -0.00070 -0.11003 D37 0.05232 -0.00013 -0.00310 -0.00362 -0.00670 0.04562 D38 -3.06964 -0.00033 -0.00208 -0.00959 -0.01166 -3.08130 D39 -3.01749 0.00001 -0.00244 0.00018 -0.00223 -3.01972 D40 0.14374 -0.00018 -0.00142 -0.00580 -0.00719 0.13655 D41 -3.08047 0.00033 -0.00431 0.01343 0.00912 -3.07135 D42 0.04247 0.00037 -0.01648 0.02258 0.00615 0.04862 D43 -0.00890 0.00017 -0.00488 0.00970 0.00481 -0.00409 D44 3.11404 0.00022 -0.01705 0.01885 0.00184 3.11587 D45 0.00933 0.00008 -0.00236 0.00410 0.00173 0.01105 D46 3.13813 0.00002 -0.00336 0.00449 0.00112 3.13925 D47 3.12957 0.00029 -0.00344 0.01058 0.00713 3.13671 D48 -0.02481 0.00022 -0.00444 0.01096 0.00652 -0.01828 D49 -0.63375 0.00013 0.00525 -0.00025 0.00501 -0.62875 D50 1.48906 0.00026 0.00555 0.00089 0.00644 1.49550 D51 -2.73616 0.00015 0.00526 0.00100 0.00627 -2.72989 D52 2.52898 -0.00008 0.00635 -0.00668 -0.00033 2.52865 D53 -1.63139 0.00006 0.00664 -0.00554 0.00110 -1.63028 D54 0.42658 -0.00006 0.00636 -0.00543 0.00093 0.42751 D55 -0.03034 -0.00004 0.00253 -0.00180 0.00072 -0.02962 D56 3.10820 0.00006 -0.00190 0.00224 0.00033 3.10854 D57 3.12370 0.00003 0.00352 -0.00219 0.00132 3.12502 D58 -0.02095 0.00012 -0.00091 0.00186 0.00094 -0.02001 D59 0.96693 0.00014 -0.00497 0.00359 -0.00137 0.96555 D60 3.03464 0.00002 -0.00542 0.00342 -0.00199 3.03265 D61 -1.07696 0.00005 -0.00580 0.00398 -0.00181 -1.07876 D62 -1.15166 0.00012 -0.00609 0.00333 -0.00275 -1.15441 D63 0.91605 -0.00001 -0.00654 0.00316 -0.00337 0.91268 D64 3.08765 0.00003 -0.00692 0.00372 -0.00319 3.08446 D65 3.09439 0.00013 -0.00560 0.00304 -0.00256 3.09182 D66 -1.12109 0.00000 -0.00605 0.00287 -0.00318 -1.12427 D67 1.05050 0.00004 -0.00643 0.00344 -0.00300 1.04751 D68 -0.86086 0.00009 -0.00162 0.00032 -0.00128 -0.86214 D69 -2.99712 -0.00011 -0.00505 -0.00014 -0.00519 -3.00231 D70 1.28313 -0.00009 -0.00468 -0.00046 -0.00513 1.27800 D71 -2.99233 0.00005 0.00093 -0.00104 -0.00010 -2.99243 D72 1.15459 -0.00014 -0.00250 -0.00150 -0.00401 1.15059 D73 -0.84834 -0.00013 -0.00213 -0.00182 -0.00395 -0.85229 D74 1.25061 0.00013 0.00018 -0.00050 -0.00032 1.25029 D75 -0.88565 -0.00006 -0.00326 -0.00097 -0.00422 -0.88987 D76 -2.88858 -0.00005 -0.00289 -0.00129 -0.00417 -2.89275 D77 0.38651 -0.00017 0.00673 -0.00713 -0.00039 0.38612 D78 -2.73814 -0.00022 0.01778 -0.01547 0.00235 -2.73579 D79 2.52625 -0.00001 0.00969 -0.00664 0.00305 2.52930 D80 -0.59840 -0.00005 0.02073 -0.01498 0.00579 -0.59261 D81 -1.76541 0.00002 0.00938 -0.00626 0.00311 -1.76230 D82 1.39313 -0.00003 0.02043 -0.01460 0.00585 1.39897 Item Value Threshold Converged? Maximum Force 0.003364 0.000450 NO RMS Force 0.000406 0.000300 NO Maximum Displacement 0.258714 0.001800 NO RMS Displacement 0.050480 0.001200 NO Predicted change in Energy=-1.628267D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.565958 0.831781 0.287397 2 1 0 1.275931 1.317016 1.210363 3 1 0 0.774135 0.170637 -0.033592 4 1 0 1.744728 1.576980 -0.477353 5 8 0 2.748332 0.094602 0.555155 6 15 0 3.382556 -0.757879 -0.672305 7 7 0 4.131725 0.341065 -1.572821 8 8 0 2.408571 -1.611694 -1.323810 9 8 0 4.482098 -1.556306 0.178875 10 6 0 4.499030 -2.983056 0.185094 11 1 0 4.418599 -3.369301 -0.817966 12 1 0 5.444217 -3.276301 0.616449 13 1 0 3.681443 -3.360133 0.783269 14 16 0 5.549427 0.904202 -1.569250 15 6 0 5.634377 1.805130 0.018403 16 8 0 5.711034 1.977283 -2.507446 17 8 0 6.611541 -0.047780 -1.432773 18 6 0 5.602665 1.123709 1.192326 19 6 0 5.512891 1.846794 2.453213 20 6 0 5.568898 3.312959 2.466647 21 6 0 5.649776 3.951263 1.288396 22 6 0 5.665318 3.198150 0.063576 23 1 0 5.595262 0.048004 1.198736 24 1 0 5.691558 5.023226 1.235570 25 1 0 5.699403 3.713800 -0.881111 26 6 0 5.550433 3.987164 3.812808 27 6 0 4.651055 3.230664 4.778547 28 7 0 5.104593 1.781038 4.852036 29 6 0 5.296516 1.136255 3.551520 30 1 0 6.562114 4.043458 4.209114 31 1 0 5.187216 5.003088 3.730605 32 1 0 4.696882 3.622719 5.783454 33 1 0 4.431527 1.246281 5.388963 34 1 0 5.227266 0.064970 3.571562 35 1 0 3.624325 3.203633 4.444329 36 1 0 5.971601 1.720578 5.378023 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082328 0.000000 3 H 1.080337 1.764485 0.000000 4 H 1.082647 1.770801 1.765439 0.000000 5 O 1.418850 2.022760 2.061519 2.066577 0.000000 6 P 2.597706 3.505353 2.841471 2.858681 1.623460 7 N 3.206926 4.105381 3.697524 2.902635 2.550059 8 O 3.045744 4.035127 2.740940 3.365237 2.560741 9 O 3.770758 4.427128 4.095909 4.212044 2.423433 10 C 4.813145 5.470847 4.885535 5.368328 3.560038 11 H 5.196968 5.996002 5.140868 5.633054 4.083366 12 H 5.659108 6.231044 5.840685 6.199755 4.316774 13 H 4.721579 5.276801 4.646079 5.451158 3.585796 14 S 4.395499 5.114629 5.069495 4.015048 3.607586 15 C 4.191874 4.544786 5.127984 3.927747 3.397538 16 O 5.128838 5.824791 5.810068 4.473601 4.658499 17 O 5.402825 6.108811 6.006723 5.219056 4.347012 18 C 4.147182 4.331088 5.072073 4.228115 3.100365 19 C 4.615116 4.447154 5.607986 4.781221 3.783594 20 C 5.189307 4.898123 6.254209 5.128844 4.686920 21 C 5.235527 5.106453 6.309727 4.899437 4.881583 22 C 4.738624 4.911263 5.753168 4.276894 4.287478 23 H 4.204776 4.501905 4.977644 4.469190 2.919140 24 H 5.957166 5.764928 7.024204 5.512548 5.780733 25 H 5.172699 5.448481 6.126219 4.513145 4.885721 26 C 6.185549 5.672194 7.223136 6.220760 5.797940 27 C 5.953393 5.271191 6.895720 6.229437 5.593950 28 N 5.853115 5.304315 6.724256 6.303389 5.182588 29 C 4.966313 4.656049 5.851271 5.388993 4.068966 30 H 7.117325 6.661060 8.154753 7.159168 6.594680 31 H 6.509147 5.936067 7.549638 6.426184 6.334419 32 H 6.913658 6.158923 7.819388 7.217892 6.601482 33 H 5.865941 5.236744 6.628546 6.460798 5.246447 34 H 4.977842 4.770317 5.730504 5.550491 3.904446 35 H 5.209860 4.419595 6.113462 5.513786 5.055602 36 H 6.790738 6.291389 7.661694 7.223054 6.024393 6 7 8 9 10 6 P 0.000000 7 N 1.606195 0.000000 8 O 1.449864 2.616206 0.000000 9 O 1.603429 2.605996 2.561375 0.000000 10 C 2.633071 3.778222 2.920179 1.426864 0.000000 11 H 2.813205 3.797225 2.717585 2.069945 1.077861 12 H 3.500540 4.427288 3.968711 2.018794 1.079555 13 H 2.996624 4.410531 3.019441 2.064009 1.080948 14 S 2.874431 1.525456 4.031743 3.201442 4.392247 15 C 3.480918 2.633143 4.886926 3.557070 4.923772 16 O 4.033691 2.458648 5.018766 4.605741 5.772668 17 O 3.392476 2.514021 4.485828 3.067178 3.961823 18 C 3.456314 3.228348 4.900572 3.076562 4.370131 19 C 4.592550 4.514841 5.988643 4.220928 5.431366 20 C 5.586129 5.216793 6.971904 5.488605 6.781587 21 C 5.582173 4.850214 6.948059 5.738277 7.115215 22 C 4.626304 3.632167 5.972088 4.900832 6.291447 23 H 3.007709 3.147913 4.390084 2.202967 3.378835 24 H 6.510964 5.678272 7.832662 6.772712 8.162486 25 H 5.040565 3.783044 6.275862 5.511753 6.886623 26 C 6.879780 6.656709 8.222126 6.713931 7.927782 27 C 6.872362 6.997097 8.106536 6.640829 7.728728 28 N 6.319007 6.655733 7.544550 5.776141 6.696540 29 C 5.009160 5.314879 6.297642 4.391799 5.379362 30 H 7.549217 7.283219 8.935654 7.206015 8.355894 31 H 7.472025 7.139667 8.776293 7.492505 8.764859 32 H 7.911632 8.074865 9.118588 7.634117 8.661238 33 H 6.469619 7.026787 7.571109 5.916255 6.706125 34 H 4.700047 5.266983 5.892445 3.833293 4.613996 35 H 6.475491 6.682653 7.611627 6.448791 7.561833 36 H 7.032238 7.321368 8.289378 6.323585 7.159550 11 12 13 14 15 11 H 0.000000 12 H 1.765811 0.000000 13 H 1.762792 1.772633 0.000000 14 S 4.483974 4.718576 5.216155 0.000000 15 C 5.380740 5.120036 5.574847 1.827438 0.000000 16 O 5.754189 6.118011 6.590604 1.434514 2.532869 17 O 4.027342 3.998163 4.946514 1.432823 2.548340 18 C 5.062650 4.440364 4.895229 2.770797 1.357731 19 C 6.253457 5.442841 5.766715 4.131588 2.438195 20 C 7.534220 6.845227 7.136275 4.700102 2.876063 21 C 7.716425 7.261643 7.588545 4.178611 2.493794 22 C 6.742613 6.501774 6.889470 2.818110 1.394095 23 H 4.138792 3.378295 3.930740 2.897744 2.117123 24 H 8.733380 8.326262 8.632835 4.985335 3.441062 25 H 7.198247 7.153274 7.542072 2.896527 2.111013 26 C 8.765996 7.936367 8.164191 6.202516 4.377880 27 C 8.656473 7.764841 7.767947 6.820118 5.065376 28 N 7.690611 6.605469 6.709088 6.496124 4.862639 29 C 6.337442 5.301614 5.521701 5.132260 3.611711 30 H 9.209516 8.230177 8.651465 6.653566 4.840751 31 H 9.559140 8.849424 8.994310 6.709733 4.920094 32 H 9.620007 8.651759 8.648306 7.885393 6.117053 33 H 7.734968 6.652532 6.556988 7.055738 5.531914 34 H 5.631706 4.465854 4.679260 5.218816 3.977289 35 H 8.457309 7.743011 7.515960 6.719861 5.058156 36 H 8.167555 6.922392 7.222895 7.007802 5.370884 16 17 18 19 20 16 O 0.000000 17 O 2.463070 0.000000 18 C 3.798505 3.046533 0.000000 19 C 4.966329 4.460642 1.456278 0.000000 20 C 5.152265 5.252347 2.533348 1.467296 0.000000 21 C 4.278874 4.931744 2.829578 2.409217 1.342479 22 C 2.846534 3.697358 2.362479 2.749502 2.407744 23 H 4.179869 2.822559 1.075749 2.194571 3.502603 24 H 4.825797 5.803578 3.900769 3.406507 2.110831 25 H 2.379200 3.909707 3.319197 3.825992 3.374195 26 C 6.634081 6.702451 3.881885 2.535960 1.505670 27 C 7.468615 7.291927 4.266826 2.839901 2.488792 28 N 7.387033 6.716717 3.751484 2.434211 2.872706 29 C 6.131086 5.289083 2.379008 1.325882 2.447280 30 H 7.078530 6.969330 4.306563 3.001565 2.134548 31 H 6.952924 7.362095 4.654572 3.420524 2.144715 32 H 8.513224 8.319400 5.305087 3.861384 3.443482 33 H 8.032731 7.277578 4.358710 3.185686 3.755622 34 H 6.391033 5.193486 2.631086 2.123012 3.447750 35 H 7.361078 7.350883 4.337677 3.061412 2.775706 36 H 7.893947 7.065660 4.244105 2.963251 3.342747 21 22 23 24 25 21 C 0.000000 22 C 1.437917 0.000000 23 H 3.904669 3.349166 0.000000 24 H 1.074076 2.169139 4.976290 0.000000 25 H 2.183028 1.076796 4.216002 2.488975 0.000000 26 C 2.526621 3.833078 4.727828 2.781276 4.704232 27 C 3.701062 4.822939 4.882202 4.104705 5.776173 28 N 4.207925 5.025134 4.073175 4.892355 6.079337 29 C 3.629159 4.068560 2.609431 4.541830 5.143371 30 H 3.061283 4.324844 5.095177 3.249580 5.173329 31 H 2.699015 4.115032 5.579401 2.545577 4.815861 32 H 4.606679 5.816798 5.882628 4.861486 6.740161 33 H 5.061196 5.804462 4.510892 5.753578 6.856383 34 H 4.527100 4.723840 2.401251 5.500611 5.776086 35 H 3.823783 4.832875 4.937252 4.228534 5.738164 36 H 4.669537 5.524525 4.517252 5.305263 6.574479 26 27 28 29 30 26 C 0.000000 27 C 1.521126 0.000000 28 N 2.479065 1.520695 0.000000 29 C 2.874096 2.511725 1.464214 0.000000 30 H 1.087991 2.153377 2.766995 3.238209 0.000000 31 H 1.082028 2.127707 3.412630 3.872520 1.743618 32 H 2.178259 1.079651 2.103701 3.394642 2.476824 33 H 3.353902 2.087720 1.013545 2.033841 3.708860 34 H 3.942872 3.436633 2.144656 1.073708 4.244603 35 H 2.173162 1.080096 2.093131 2.804886 3.064512 36 H 2.786520 2.093699 1.015884 2.033049 2.666613 31 32 33 34 35 31 H 0.000000 32 H 2.521911 0.000000 33 H 4.175502 2.423529 0.000000 34 H 4.940840 4.222719 2.309035 0.000000 35 H 2.487985 1.766145 2.318434 3.630751 0.000000 36 H 3.755545 2.325388 1.611492 2.560932 2.929325 36 36 H 0.000000 Stoichiometry C11H16N2O5PS(1+) Framework group C1[X(C11H16N2O5PS)] Deg. of freedom 102 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 0.982249 -1.483086 -2.579775 2 1 0 0.039860 -1.914904 -2.891015 3 1 0 1.794454 -2.092157 -2.949209 4 1 0 1.074520 -0.480431 -2.977636 5 8 0 0.985124 -1.461707 -1.161088 6 15 0 2.313952 -0.879247 -0.432678 7 7 0 2.176520 0.714890 -0.573038 8 8 0 3.533981 -1.494991 -0.916922 9 8 0 1.925381 -1.295266 1.066297 10 6 0 2.789202 -2.132328 1.833814 11 1 0 3.808455 -1.787438 1.770904 12 1 0 2.444457 -2.073751 2.855165 13 1 0 2.730559 -3.150900 1.476716 14 16 0 1.538162 1.789316 0.301677 15 6 0 -0.243409 1.392107 0.213580 16 8 0 1.566119 3.082851 -0.317852 17 8 0 1.797389 1.701280 1.708102 18 6 0 -0.717623 0.253385 0.780914 19 6 0 -2.104828 -0.140138 0.577082 20 6 0 -3.022756 0.746425 -0.147055 21 6 0 -2.528986 1.888161 -0.651910 22 6 0 -1.135733 2.202876 -0.486357 23 1 0 -0.063511 -0.389364 1.343272 24 1 0 -3.152403 2.575211 -1.193161 25 1 0 -0.735890 3.104426 -0.918586 26 6 0 -4.459919 0.309192 -0.249203 27 6 0 -4.550767 -1.201666 -0.400456 28 7 0 -3.814128 -1.864283 0.753154 29 6 0 -2.465492 -1.346617 0.992161 30 1 0 -5.005189 0.630483 0.635770 31 1 0 -4.943377 0.768575 -1.101271 32 1 0 -5.567870 -1.562424 -0.368822 33 1 0 -3.759291 -2.862502 0.586340 34 1 0 -1.811786 -2.027584 1.503827 35 1 0 -4.067744 -1.551658 -1.300901 36 1 0 -4.357412 -1.767375 1.606074 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4498060 0.2188224 0.1821845 Standard basis: 6-31G(d) (6D, 7F) There are 340 symmetry adapted cartesian basis functions of A symmetry. There are 340 symmetry adapted basis functions of A symmetry. 340 basis functions, 672 primitive gaussians, 340 cartesian basis functions 83 alpha electrons 83 beta electrons nuclear repulsion energy 2082.0399710855 Hartrees. NAtoms= 36 NActive= 36 NUniq= 36 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= 340 RedAO= T EigKep= 3.96D-04 NBF= 340 NBsUse= 340 1.00D-06 EigRej= -1.00D+00 NBFU= 340 Initial guess from the checkpoint file: "gau.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999988 0.001980 0.000953 -0.004487 Ang= 0.57 deg. ExpMin= 9.98D-02 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 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) = -1646.91638873 A.U. after 13 cycles NFock= 13 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 -0.000960375 -0.001238742 0.000263728 2 1 0.000322294 0.000231444 0.000062641 3 1 0.000411459 -0.000015294 -0.000139175 4 1 0.000136808 0.000243607 0.000041100 5 8 0.001125947 0.000543176 -0.000815409 6 15 -0.000512893 -0.002962914 0.001831292 7 7 0.001167782 0.002088948 -0.001999529 8 8 0.000198010 0.000827362 0.000411589 9 8 -0.001614800 0.000929341 0.001210658 10 6 0.000097051 -0.000004171 -0.000840863 11 1 0.000077022 0.000161811 -0.000092079 12 1 0.000083587 0.000193607 -0.000026370 13 1 0.000035327 0.000107317 -0.000156424 14 16 -0.000384064 0.001053336 -0.000629508 15 6 -0.000406922 -0.000645596 -0.000564940 16 8 -0.000234504 -0.001173332 0.001129081 17 8 0.000262720 0.000020105 0.000438909 18 6 0.000578021 0.000830052 0.000771579 19 6 0.000375370 0.002461079 -0.002863979 20 6 0.000505852 0.000092251 -0.001485456 21 6 0.000092535 -0.000115068 0.001291187 22 6 -0.000285605 -0.001563033 -0.000776019 23 1 -0.000237897 -0.000366975 -0.000427296 24 1 -0.000034156 -0.000036984 -0.000139801 25 1 0.000089354 0.000586764 0.000247538 26 6 0.000063250 0.000166337 -0.000067424 27 6 0.000008372 0.000192044 0.000172747 28 7 0.000279490 -0.000409908 0.000358013 29 6 -0.001320665 -0.002105019 0.002581243 30 1 -0.000077060 -0.000012973 -0.000137832 31 1 -0.000026119 0.000100646 0.000039985 32 1 -0.000099596 -0.000223130 0.000078457 33 1 0.000045464 0.000015999 -0.000053922 34 1 0.000374300 0.000047102 0.000389800 35 1 -0.000046221 -0.000036270 -0.000154034 36 1 -0.000089137 0.000017080 0.000050515 ------------------------------------------------------------------- Cartesian Forces: Max 0.002962914 RMS 0.000846394 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003645713 RMS 0.000502167 Search for a local minimum. Step number 21 out of a maximum of 195 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 18 19 20 21 DE= -1.62D-04 DEPred=-1.63D-04 R= 9.96D-01 TightC=F SS= 1.41D+00 RLast= 1.97D-01 DXNew= 4.1010D+00 5.9246D-01 Trust test= 9.96D-01 RLast= 1.97D-01 DXMaxT set to 2.44D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 0 0 0 0 1 1 0 1 ITU= 0 Eigenvalues --- 0.00100 0.00234 0.00304 0.00404 0.00570 Eigenvalues --- 0.00752 0.00842 0.01044 0.01233 0.01246 Eigenvalues --- 0.01483 0.01583 0.01675 0.01851 0.01932 Eigenvalues --- 0.02172 0.02203 0.02443 0.03465 0.03725 Eigenvalues --- 0.04037 0.04598 0.05190 0.05796 0.06122 Eigenvalues --- 0.07835 0.08002 0.09042 0.09773 0.09806 Eigenvalues --- 0.09842 0.10010 0.10226 0.10377 0.10841 Eigenvalues --- 0.12230 0.12534 0.13445 0.13834 0.14797 Eigenvalues --- 0.15829 0.15888 0.15974 0.15989 0.15998 Eigenvalues --- 0.16009 0.16026 0.16141 0.16233 0.16491 Eigenvalues --- 0.17033 0.18293 0.19258 0.19822 0.20092 Eigenvalues --- 0.21596 0.21977 0.22381 0.22660 0.23418 Eigenvalues --- 0.23755 0.24107 0.24679 0.25009 0.26354 Eigenvalues --- 0.27383 0.27490 0.30580 0.30933 0.32217 Eigenvalues --- 0.33229 0.33412 0.33542 0.33594 0.33683 Eigenvalues --- 0.33720 0.33962 0.34128 0.34348 0.34546 Eigenvalues --- 0.34737 0.34826 0.34868 0.35229 0.35709 Eigenvalues --- 0.37281 0.37556 0.37892 0.37971 0.41600 Eigenvalues --- 0.41847 0.42989 0.45211 0.48340 0.50459 Eigenvalues --- 0.54151 0.55999 0.57578 0.59080 0.69925 Eigenvalues --- 0.75024 1.19344 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 21 20 19 18 17 RFO step: Lambda=-4.35004214D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.62551 -0.32326 0.37036 -0.88220 0.20959 Iteration 1 RMS(Cart)= 0.06528801 RMS(Int)= 0.00265636 Iteration 2 RMS(Cart)= 0.00412854 RMS(Int)= 0.00002177 Iteration 3 RMS(Cart)= 0.00001805 RMS(Int)= 0.00002015 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04530 0.00007 -0.00091 0.00036 -0.00054 2.04476 R2 2.04154 -0.00025 0.00157 -0.00042 0.00115 2.04269 R3 2.04591 0.00016 -0.00144 0.00053 -0.00092 2.04499 R4 2.68124 -0.00037 0.00009 -0.00008 0.00001 2.68125 R5 3.06790 -0.00097 -0.00623 -0.00013 -0.00636 3.06153 R6 3.03527 0.00193 -0.01005 0.00629 -0.00375 3.03151 R7 2.73985 -0.00081 0.00221 -0.00274 -0.00053 2.73931 R8 3.03004 -0.00155 0.01230 -0.00415 0.00815 3.03819 R9 2.88269 -0.00093 -0.00372 0.00017 -0.00355 2.87914 R10 2.69638 -0.00046 -0.00042 0.00027 -0.00015 2.69623 R11 2.03686 0.00002 0.00041 -0.00006 0.00034 2.03720 R12 2.04006 0.00001 0.00046 0.00009 0.00055 2.04061 R13 2.04270 -0.00015 -0.00085 -0.00009 -0.00094 2.04175 R14 3.45336 -0.00110 0.01020 -0.00489 0.00531 3.45867 R15 2.71084 -0.00164 0.00338 -0.00306 0.00033 2.71116 R16 2.70764 0.00022 0.00062 0.00018 0.00081 2.70845 R17 2.56574 -0.00001 0.00123 0.00007 0.00130 2.56704 R18 2.63446 -0.00072 0.00179 -0.00162 0.00017 2.63463 R19 2.75197 -0.00018 0.00087 -0.00075 0.00012 2.75209 R20 2.03287 0.00037 -0.00055 0.00031 -0.00024 2.03263 R21 2.77279 -0.00042 0.00112 -0.00033 0.00078 2.77357 R22 2.50555 0.00365 -0.00572 0.00624 0.00052 2.50607 R23 2.53692 -0.00103 0.00193 -0.00183 0.00010 2.53702 R24 2.84530 0.00030 -0.00091 0.00050 -0.00042 2.84489 R25 2.71727 0.00031 -0.00173 0.00074 -0.00098 2.71629 R26 2.02971 -0.00003 0.00016 -0.00004 0.00012 2.02983 R27 2.03485 0.00007 0.00004 0.00022 0.00026 2.03511 R28 2.87451 0.00061 -0.00096 0.00107 0.00010 2.87461 R29 2.05601 -0.00012 0.00039 -0.00032 0.00007 2.05607 R30 2.04474 0.00010 -0.00011 0.00023 0.00012 2.04485 R31 2.87370 0.00029 0.00019 0.00051 0.00071 2.87441 R32 2.04024 -0.00001 0.00007 -0.00005 0.00003 2.04027 R33 2.04109 0.00009 -0.00038 0.00025 -0.00014 2.04095 R34 2.76696 -0.00016 -0.00006 -0.00023 -0.00028 2.76668 R35 1.91532 -0.00007 0.00005 -0.00012 -0.00007 1.91525 R36 1.91974 -0.00005 0.00017 -0.00011 0.00006 1.91981 R37 2.02901 -0.00006 0.00060 -0.00021 0.00039 2.02941 A1 1.90851 0.00049 -0.00474 0.00225 -0.00249 1.90602 A2 1.91561 -0.00014 0.00413 -0.00214 0.00198 1.91759 A3 1.87057 -0.00021 -0.00065 0.00033 -0.00033 1.87025 A4 1.90962 0.00016 0.00022 -0.00016 0.00007 1.90969 A5 1.92719 -0.00020 -0.00031 0.00019 -0.00012 1.92707 A6 1.93191 -0.00010 0.00131 -0.00044 0.00086 1.93277 A7 2.04394 -0.00003 0.00139 -0.00055 0.00084 2.04478 A8 1.82021 0.00044 -0.00762 0.00456 -0.00307 1.81714 A9 1.96767 0.00009 0.01158 -0.00109 0.01049 1.97816 A10 1.69915 -0.00085 -0.00360 -0.00086 -0.00446 1.69469 A11 2.05366 -0.00018 0.00424 -0.00292 0.00131 2.05497 A12 1.89491 -0.00017 0.00138 0.00150 0.00286 1.89777 A13 1.98883 0.00054 -0.00729 -0.00039 -0.00765 1.98119 A14 2.32504 -0.00234 0.02320 -0.01225 0.01095 2.33599 A15 2.10408 -0.00112 -0.00162 -0.00178 -0.00341 2.10067 A16 1.93197 -0.00025 0.00324 -0.00062 0.00262 1.93459 A17 1.85849 -0.00026 0.00071 -0.00003 0.00068 1.85918 A18 1.92010 0.00005 -0.00023 0.00011 -0.00013 1.91998 A19 1.91754 0.00010 -0.00296 -0.00005 -0.00301 1.91453 A20 1.91084 0.00013 -0.00026 -0.00017 -0.00044 1.91041 A21 1.92447 0.00022 -0.00049 0.00078 0.00029 1.92476 A22 1.80003 -0.00085 0.00267 0.00352 0.00619 1.80622 A23 1.95985 0.00011 0.00151 0.00042 0.00193 1.96178 A24 2.03070 0.00048 -0.00559 0.00272 -0.00290 2.02780 A25 1.76622 0.00032 0.00013 -0.00292 -0.00279 1.76343 A26 1.78272 -0.00050 0.00616 -0.00739 -0.00122 1.78151 A27 2.06666 0.00011 -0.00209 0.00172 -0.00037 2.06630 A28 2.09747 0.00034 -0.00431 0.00359 -0.00072 2.09674 A29 2.11976 -0.00021 0.00527 -0.00312 0.00215 2.12191 A30 2.06462 -0.00013 -0.00059 -0.00067 -0.00128 2.06334 A31 2.09538 0.00009 -0.00000 0.00040 0.00034 2.09573 A32 2.10270 -0.00048 0.00580 -0.00358 0.00220 2.10490 A33 2.08395 0.00037 -0.00496 0.00255 -0.00244 2.08151 A34 2.09638 -0.00016 0.00126 -0.00044 0.00080 2.09719 A35 2.05013 0.00017 -0.00076 0.00013 -0.00060 2.04953 A36 2.13428 -0.00002 -0.00067 0.00025 -0.00041 2.13387 A37 2.05937 0.00017 -0.00127 0.00020 -0.00109 2.05828 A38 2.04334 -0.00016 0.00226 -0.00085 0.00140 2.04474 A39 2.18038 -0.00001 -0.00097 0.00069 -0.00026 2.18011 A40 2.09350 0.00007 0.00067 -0.00007 0.00059 2.09409 A41 2.11769 0.00011 -0.00196 0.00106 -0.00090 2.11680 A42 2.07192 -0.00018 0.00127 -0.00098 0.00029 2.07221 A43 2.15401 -0.00005 0.00095 0.00023 0.00118 2.15519 A44 2.03844 0.00067 -0.00625 0.00384 -0.00242 2.03602 A45 2.09073 -0.00062 0.00530 -0.00406 0.00123 2.09197 A46 1.93070 0.00032 0.00121 -0.00056 0.00062 1.93132 A47 1.91498 -0.00008 0.00102 -0.00030 0.00073 1.91571 A48 1.93544 -0.00015 -0.00138 0.00053 -0.00084 1.93460 A49 1.92225 -0.00010 -0.00020 0.00072 0.00052 1.92277 A50 1.89305 -0.00004 -0.00056 -0.00040 -0.00095 1.89210 A51 1.86631 0.00003 -0.00016 0.00005 -0.00012 1.86619 A52 1.90544 0.00039 -0.00094 0.00080 -0.00013 1.90531 A53 1.96626 0.00010 -0.00230 0.00146 -0.00083 1.96543 A54 1.95847 -0.00019 0.00199 -0.00113 0.00086 1.95933 A55 1.86348 -0.00038 0.00100 -0.00104 -0.00005 1.86343 A56 1.84898 -0.00000 0.00023 -0.00030 -0.00007 1.84891 A57 1.91500 0.00007 0.00011 0.00010 0.00022 1.91522 A58 1.99978 -0.00016 0.00040 -0.00064 -0.00024 1.99954 A59 1.90763 0.00012 0.00148 -0.00023 0.00123 1.90886 A60 1.91377 -0.00005 -0.00182 0.00048 -0.00134 1.91243 A61 1.90205 -0.00001 0.00280 -0.00050 0.00230 1.90435 A62 1.89843 0.00014 -0.00277 0.00077 -0.00202 1.89641 A63 1.83492 -0.00003 -0.00009 0.00018 0.00010 1.83503 A64 2.11900 -0.00030 0.00016 -0.00045 -0.00032 2.11867 A65 2.16600 0.00048 -0.00350 0.00184 -0.00169 2.16431 A66 1.99801 -0.00018 0.00324 -0.00126 0.00195 1.99996 D1 3.12235 0.00016 0.03456 -0.01369 0.02087 -3.13996 D2 1.04505 -0.00019 0.04085 -0.01670 0.02414 1.06919 D3 -1.07228 -0.00019 0.03989 -0.01634 0.02356 -1.04872 D4 1.35456 0.00071 -0.04888 0.00933 -0.03957 1.31499 D5 -0.89302 0.00054 -0.05631 0.01038 -0.04596 -0.93897 D6 -2.98502 0.00036 -0.05048 0.01173 -0.03870 -3.02372 D7 1.56857 -0.00034 0.03957 0.00289 0.04247 1.61104 D8 -2.52028 0.00002 0.05151 0.00322 0.05473 -2.46554 D9 -0.22909 0.00047 0.04619 0.00150 0.04769 -0.18140 D10 2.14142 0.00087 0.10414 0.01520 0.11934 2.26077 D11 -2.26006 0.00098 0.09478 0.02016 0.11495 -2.14512 D12 0.06563 0.00105 0.09563 0.01711 0.11272 0.17835 D13 -1.15958 0.00041 -0.03639 0.01991 -0.01645 -1.17604 D14 -3.04678 0.00043 -0.03846 0.02130 -0.01716 -3.06394 D15 0.77586 -0.00051 -0.02976 0.01443 -0.01536 0.76050 D16 0.82542 0.00015 0.00253 0.01281 0.01534 0.84076 D17 2.90902 -0.00002 0.00119 0.01239 0.01357 2.92259 D18 -1.28876 0.00012 0.00089 0.01336 0.01425 -1.27451 D19 1.18194 0.00007 -0.04412 0.00420 -0.03990 1.14205 D20 -1.90310 0.00004 -0.05125 0.00828 -0.04296 -1.94605 D21 -3.07123 0.00002 -0.04153 0.00478 -0.03673 -3.10796 D22 0.12692 -0.00001 -0.04866 0.00887 -0.03979 0.08712 D23 -0.93152 0.00008 -0.04143 0.00280 -0.03864 -0.97016 D24 2.26663 0.00005 -0.04856 0.00689 -0.04170 2.22492 D25 -3.01641 0.00004 -0.01886 0.00945 -0.00939 -3.02580 D26 0.07318 -0.00013 -0.00258 -0.00455 -0.00703 0.06615 D27 0.07039 0.00006 -0.01172 0.00541 -0.00632 0.06407 D28 -3.12319 -0.00011 0.00455 -0.00860 -0.00397 -3.12716 D29 3.07305 0.00004 0.01082 -0.00638 0.00450 3.07755 D30 -0.06520 -0.00001 0.01442 -0.00965 0.00479 -0.06041 D31 -0.01302 -0.00000 0.00396 -0.00251 0.00148 -0.01154 D32 3.13191 -0.00005 0.00756 -0.00577 0.00177 3.13369 D33 -0.08882 -0.00009 0.01351 -0.00419 0.00932 -0.07950 D34 2.98013 -0.00009 0.01144 -0.00523 0.00620 2.98633 D35 3.10421 0.00011 -0.00308 0.00984 0.00686 3.11107 D36 -0.11003 0.00010 -0.00515 0.00881 0.00374 -0.10629 D37 0.04562 0.00004 -0.00693 -0.00033 -0.00724 0.03838 D38 -3.08130 -0.00006 -0.00869 -0.00290 -0.01158 -3.09288 D39 -3.01972 0.00004 -0.00476 0.00077 -0.00396 -3.02368 D40 0.13655 -0.00006 -0.00651 -0.00181 -0.00830 0.12825 D41 -3.07135 -0.00004 0.00079 0.00610 0.00689 -3.06446 D42 0.04862 0.00015 -0.01042 0.01392 0.00355 0.05217 D43 -0.00409 -0.00005 -0.00124 0.00501 0.00375 -0.00034 D44 3.11587 0.00014 -0.01246 0.01283 0.00041 3.11629 D45 0.01105 0.00001 -0.00074 0.00321 0.00246 0.01351 D46 3.13925 -0.00005 -0.00209 0.00336 0.00126 3.14051 D47 3.13671 0.00012 0.00120 0.00599 0.00718 -3.13930 D48 -0.01828 0.00006 -0.00015 0.00614 0.00599 -0.01230 D49 -0.62875 0.00016 0.00853 -0.00161 0.00693 -0.62182 D50 1.49550 0.00019 0.00974 -0.00127 0.00847 1.50397 D51 -2.72989 0.00010 0.00934 -0.00108 0.00827 -2.72162 D52 2.52865 0.00005 0.00664 -0.00437 0.00225 2.53091 D53 -1.63028 0.00008 0.00785 -0.00404 0.00380 -1.62649 D54 0.42751 -0.00001 0.00744 -0.00384 0.00360 0.43110 D55 -0.02962 -0.00004 0.00251 -0.00201 0.00048 -0.02913 D56 3.10854 0.00002 -0.00118 0.00136 0.00018 3.10871 D57 3.12502 0.00002 0.00384 -0.00217 0.00166 3.12668 D58 -0.02001 0.00007 0.00016 0.00120 0.00135 -0.01866 D59 0.96555 0.00020 -0.00518 0.00313 -0.00205 0.96351 D60 3.03265 0.00004 -0.00599 0.00327 -0.00271 3.02994 D61 -1.07876 0.00007 -0.00606 0.00367 -0.00240 -1.08116 D62 -1.15441 0.00015 -0.00712 0.00340 -0.00372 -1.15813 D63 0.91268 -0.00000 -0.00793 0.00354 -0.00438 0.90830 D64 3.08446 0.00002 -0.00801 0.00393 -0.00407 3.08039 D65 3.09182 0.00019 -0.00649 0.00318 -0.00332 3.08851 D66 -1.12427 0.00003 -0.00730 0.00331 -0.00398 -1.12825 D67 1.04751 0.00006 -0.00737 0.00371 -0.00367 1.04384 D68 -0.86214 0.00000 -0.00283 0.00024 -0.00258 -0.86473 D69 -3.00231 0.00004 -0.00789 0.00151 -0.00637 -3.00868 D70 1.27800 0.00004 -0.00761 0.00115 -0.00644 1.27156 D71 -2.99243 -0.00011 -0.00013 -0.00136 -0.00148 -2.99392 D72 1.15059 -0.00008 -0.00519 -0.00008 -0.00527 1.14532 D73 -0.85229 -0.00008 -0.00490 -0.00044 -0.00533 -0.85762 D74 1.25029 -0.00001 -0.00084 -0.00084 -0.00167 1.24862 D75 -0.88987 0.00002 -0.00590 0.00043 -0.00546 -0.89533 D76 -2.89275 0.00002 -0.00561 0.00008 -0.00553 -2.89827 D77 0.38612 -0.00001 0.00625 -0.00448 0.00176 0.38789 D78 -2.73579 -0.00019 0.01645 -0.01164 0.00485 -2.73094 D79 2.52930 0.00003 0.01058 -0.00561 0.00497 2.53427 D80 -0.59261 -0.00015 0.02078 -0.01276 0.00805 -0.58456 D81 -1.76230 0.00005 0.01049 -0.00525 0.00523 -1.75707 D82 1.39897 -0.00013 0.02069 -0.01240 0.00831 1.40729 Item Value Threshold Converged? Maximum Force 0.003646 0.000450 NO RMS Force 0.000502 0.000300 NO Maximum Displacement 0.376911 0.001800 NO RMS Displacement 0.066248 0.001200 NO Predicted change in Energy=-1.429696D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.508051 0.811982 0.255982 2 1 0 1.201461 1.306112 1.168479 3 1 0 0.713234 0.161120 -0.080302 4 1 0 1.717653 1.548554 -0.508610 5 8 0 2.670796 0.057403 0.558946 6 15 0 3.340888 -0.786272 -0.650968 7 7 0 4.083634 0.324846 -1.538226 8 8 0 2.407557 -1.670856 -1.320067 9 8 0 4.438933 -1.561158 0.231461 10 6 0 4.573507 -2.978199 0.133520 11 1 0 4.618052 -3.288915 -0.897812 12 1 0 5.497199 -3.234074 0.630898 13 1 0 3.739468 -3.463215 0.619842 14 16 0 5.497685 0.891890 -1.552494 15 6 0 5.610522 1.797507 0.033991 16 8 0 5.646875 1.965256 -2.492682 17 8 0 6.562101 -0.060139 -1.430583 18 6 0 5.553202 1.121365 1.210786 19 6 0 5.497506 1.851133 2.469861 20 6 0 5.603639 3.314970 2.479042 21 6 0 5.706123 3.945456 1.298206 22 6 0 5.692691 3.188626 0.076264 23 1 0 5.502478 0.047010 1.223108 24 1 0 5.785691 5.015173 1.242119 25 1 0 5.744411 3.698553 -0.870879 26 6 0 5.602736 3.995516 3.821889 27 6 0 4.681651 3.269631 4.790740 28 7 0 5.092391 1.807192 4.869605 29 6 0 5.261366 1.151591 3.571484 30 1 0 6.615194 4.026964 4.219060 31 1 0 5.266881 5.020398 3.733921 32 1 0 4.740458 3.664195 5.794005 33 1 0 4.407865 1.294656 5.413599 34 1 0 5.156186 0.083064 3.593447 35 1 0 3.654234 3.271516 4.457779 36 1 0 5.960683 1.725150 5.390590 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082040 0.000000 3 H 1.080945 1.763186 0.000000 4 H 1.082162 1.771400 1.765582 0.000000 5 O 1.418855 2.022312 2.061903 2.066807 0.000000 6 P 2.595431 3.502228 2.850926 2.847203 1.620093 7 N 3.176494 4.073826 3.675861 2.855773 2.542788 8 O 3.075309 4.063233 2.786376 3.391022 2.566489 9 O 3.771267 4.424981 4.116342 4.198021 2.419358 10 C 4.876216 5.549518 4.980237 5.390708 3.607794 11 H 5.274532 6.087439 5.274341 5.653750 4.136640 12 H 5.694245 6.273407 5.909270 6.201369 4.339073 13 H 4.836209 5.430374 4.773270 5.520776 3.679744 14 S 4.381113 5.102236 5.058888 3.976122 3.625721 15 C 4.225022 4.579121 5.164713 3.938378 3.456231 16 O 5.100496 5.796574 5.780597 4.421421 4.670053 17 O 5.398937 6.112137 6.006785 5.187158 4.371991 18 C 4.167807 4.355866 5.100419 4.224956 3.140888 19 C 4.679406 4.521796 5.678797 4.821839 3.854783 20 C 5.289687 5.013208 6.357128 5.210295 4.785403 21 C 5.341226 5.222542 6.414859 4.991755 4.987652 22 C 4.815801 4.990785 5.829691 4.339682 4.378286 23 H 4.180425 4.481860 4.964752 4.424747 2.908546 24 H 6.077621 5.897264 7.144259 5.624182 5.894810 25 H 5.248700 5.524595 6.200902 4.579139 4.974886 26 C 6.294205 5.800405 7.337364 6.311475 5.895066 27 C 6.056055 5.393321 7.009867 6.311142 5.680672 28 N 5.926504 5.393399 6.810885 6.354601 5.244775 29 C 5.019488 4.720290 5.916256 5.418731 4.121127 30 H 7.219764 6.783626 8.262106 7.244259 6.686712 31 H 6.628395 6.074953 7.674411 6.530681 6.438280 32 H 7.018067 6.283355 7.937099 7.303166 6.685678 33 H 5.936573 5.319981 6.717004 6.509552 5.302439 34 H 4.997887 4.797517 5.765618 5.549599 3.922502 35 H 5.320762 4.549550 6.238447 5.602140 5.147676 36 H 6.857405 6.375893 7.740321 7.268772 6.078612 6 7 8 9 10 6 P 0.000000 7 N 1.604208 0.000000 8 O 1.449582 2.615274 0.000000 9 O 1.607742 2.610563 2.558468 0.000000 10 C 2.634259 3.734276 2.917773 1.426783 0.000000 11 H 2.820515 3.708773 2.771768 2.071831 1.078042 12 H 3.504939 4.401043 3.974394 2.019437 1.079844 13 H 2.989958 4.373227 2.958003 2.063471 1.080449 14 S 2.877629 1.523575 4.021266 3.212615 4.321382 15 C 3.506611 2.640451 4.911415 3.562618 4.888013 16 O 4.034897 2.458791 5.008944 4.616890 5.699720 17 O 3.392828 2.510497 4.457225 3.085983 3.862124 18 C 3.464036 3.217319 4.908849 3.065388 4.350487 19 C 4.620225 4.515899 6.026255 4.216010 5.443777 20 C 5.633577 5.233517 7.036095 5.494068 6.794602 21 C 5.637629 4.877154 7.019890 5.750349 7.111702 22 C 4.675431 3.660174 6.029628 4.914920 6.267821 23 H 2.979764 3.116934 4.358593 2.168109 3.346950 24 H 6.574009 5.711959 7.917043 6.788469 8.160415 25 H 5.093028 3.819087 6.337738 5.530279 6.852653 26 C 6.927330 6.671755 8.291963 6.717309 7.955883 27 C 6.918106 7.006083 8.180580 6.646989 7.793381 28 N 6.345908 6.653964 7.590599 5.769330 6.752756 29 C 5.027191 5.308455 6.327536 4.380771 5.417371 30 H 7.589828 7.298000 8.991734 7.201678 8.362561 31 H 7.526893 7.158479 8.859538 7.501307 8.798932 32 H 7.956326 8.083581 9.193216 7.637874 8.728709 33 H 6.499821 7.026630 7.624812 5.917026 6.794406 34 H 4.697458 5.248132 5.896933 3.810626 4.656387 35 H 6.531702 6.694724 7.704853 6.467786 7.655274 36 H 7.047765 7.313867 8.318082 6.303345 7.189056 11 12 13 14 15 11 H 0.000000 12 H 1.764331 0.000000 13 H 1.762261 1.772639 0.000000 14 S 4.322209 4.668059 5.174680 0.000000 15 C 5.265448 5.068130 5.614202 1.830249 0.000000 16 O 5.586448 6.067305 6.541736 1.434687 2.532496 17 O 3.806332 3.931613 4.873646 1.433249 2.549770 18 C 4.977074 4.394230 4.965604 2.773349 1.358419 19 C 6.207637 5.407505 5.895385 4.135153 2.439080 20 C 7.482367 6.805655 7.271558 4.704873 2.877676 21 C 7.638227 7.213501 7.695214 4.182608 2.494206 22 C 6.637937 6.449567 6.953959 2.822389 1.394185 23 H 4.050791 3.334104 3.974143 2.901347 2.118942 24 H 8.654511 8.276889 8.743988 4.989416 3.441458 25 H 7.077720 7.097730 7.585049 2.898764 2.109667 26 C 8.735451 7.903197 8.328118 6.207055 4.379438 27 C 8.682062 7.763220 7.975922 6.823210 5.065236 28 N 7.710928 6.598854 6.904208 6.499647 4.863303 29 C 6.332973 5.285520 5.685491 5.135995 3.612890 30 H 9.148390 8.176031 8.793575 6.662459 4.847128 31 H 9.535125 8.821457 9.165270 6.711486 4.918801 32 H 9.650965 8.649649 8.864193 7.888607 6.117131 33 H 7.803026 6.676097 6.787061 7.062321 5.535289 34 H 5.641918 4.460537 4.839991 5.220300 3.976866 35 H 8.523529 7.769443 7.752008 6.721929 5.056647 36 H 8.153987 6.889367 7.390059 7.008217 5.368519 16 17 18 19 20 16 O 0.000000 17 O 2.463314 0.000000 18 C 3.799553 3.064419 0.000000 19 C 4.966102 4.472112 1.456342 0.000000 20 C 5.151858 5.253112 2.534348 1.467708 0.000000 21 C 4.277328 4.921766 2.829578 2.408835 1.342531 22 C 2.845737 3.685232 2.362238 2.748871 2.407745 23 H 4.184210 2.859434 1.075623 2.193007 3.502452 24 H 4.823899 5.788345 3.900868 3.406105 2.110405 25 H 2.375727 3.887114 3.318402 3.825503 3.374749 26 C 6.633077 6.705011 3.883433 2.537209 1.505450 27 C 7.461990 7.302625 4.265058 2.839760 2.489189 28 N 7.384830 6.733450 3.750954 2.434095 2.872204 29 C 6.130643 5.308566 2.378860 1.326157 2.447608 30 H 7.087719 6.973213 4.315094 3.007185 2.134910 31 H 6.946141 7.359454 4.653025 3.419836 2.143971 32 H 8.507477 8.329689 5.304001 3.861379 3.443256 33 H 8.030824 7.301988 4.359525 3.187879 3.758080 34 H 6.389397 5.219002 2.629213 2.122501 3.447800 35 H 7.347507 7.363996 4.332689 3.060549 2.778033 36 H 7.893168 7.076536 4.242800 2.959909 3.336483 21 22 23 24 25 21 C 0.000000 22 C 1.437399 0.000000 23 H 3.904484 3.349804 0.000000 24 H 1.074137 2.168903 4.976265 0.000000 25 H 2.183428 1.076931 4.216288 2.489971 0.000000 26 C 2.526295 3.832606 4.728046 2.779997 4.704288 27 C 3.701902 4.822349 4.877197 4.105914 5.776450 28 N 4.207580 5.024424 4.069810 4.891877 6.079107 29 C 3.629226 4.068429 2.606358 4.541819 5.143437 30 H 3.060137 4.326266 5.104302 3.244504 5.174321 31 H 2.698359 4.112804 5.576225 2.545244 4.814509 32 H 4.606932 5.815967 5.878588 4.861822 6.740162 33 H 5.064452 5.807327 4.507218 5.756899 6.860010 34 H 4.526437 4.722598 2.395772 5.500065 5.774771 35 H 3.827185 4.833204 4.927123 4.233665 5.739844 36 H 4.662849 5.518663 4.515973 5.297611 6.568645 26 27 28 29 30 26 C 0.000000 27 C 1.521177 0.000000 28 N 2.479299 1.521070 0.000000 29 C 2.875264 2.511723 1.464064 0.000000 30 H 1.088028 2.153824 2.769391 3.243451 0.000000 31 H 1.082090 2.127098 3.412465 3.872219 1.743622 32 H 2.177737 1.079666 2.104003 3.394719 2.475215 33 H 3.354982 2.088885 1.013508 2.035269 3.710085 34 H 3.944474 3.436991 2.145989 1.073916 4.251405 35 H 2.173751 1.080025 2.093356 2.804011 3.065122 36 H 2.782717 2.093123 1.015917 2.031541 2.664435 31 32 33 34 35 31 H 0.000000 32 H 2.521974 0.000000 33 H 4.176168 2.422817 0.000000 34 H 4.940572 4.223717 2.311037 0.000000 35 H 2.486602 1.766233 2.321535 3.628934 0.000000 36 H 3.752942 2.326282 1.611552 2.563861 2.929350 36 36 H 0.000000 Stoichiometry C11H16N2O5PS(1+) Framework group C1[X(C11H16N2O5PS)] Deg. of freedom 102 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 1.062491 -1.486595 -2.601668 2 1 0 0.133315 -1.928623 -2.936413 3 1 0 1.890125 -2.073527 -2.974463 4 1 0 1.143150 -0.473744 -2.974095 5 8 0 1.045384 -1.500414 -1.182983 6 15 0 2.336313 -0.884869 -0.421860 7 7 0 2.163890 0.702166 -0.580193 8 8 0 3.590013 -1.473410 -0.849816 9 8 0 1.906606 -1.304731 1.069415 10 6 0 2.823803 -1.994901 1.916837 11 1 0 3.786927 -1.510584 1.914699 12 1 0 2.404232 -1.966173 2.911422 13 1 0 2.934494 -3.017629 1.586465 14 16 0 1.519319 1.784408 0.276873 15 6 0 -0.264739 1.382914 0.201042 16 8 0 1.538849 3.069949 -0.359782 17 8 0 1.782242 1.716840 1.684178 18 6 0 -0.727952 0.229060 0.748176 19 6 0 -2.119153 -0.159639 0.562691 20 6 0 -3.050044 0.739576 -0.129423 21 6 0 -2.565455 1.893239 -0.615864 22 6 0 -1.170759 2.206765 -0.465403 23 1 0 -0.065073 -0.428445 1.282257 24 1 0 -3.198564 2.590444 -1.132438 25 1 0 -0.778063 3.118510 -0.882884 26 6 0 -4.486305 0.299103 -0.226977 27 6 0 -4.574169 -1.209105 -0.404655 28 7 0 -3.822852 -1.890112 0.729104 29 6 0 -2.472253 -1.374484 0.960391 30 1 0 -5.026010 0.603505 0.667373 31 1 0 -4.977650 0.771405 -1.067472 32 1 0 -5.590021 -1.572928 -0.367864 33 1 0 -3.771323 -2.885934 0.547774 34 1 0 -1.808468 -2.063272 1.448507 35 1 0 -4.100396 -1.541963 -1.316355 36 1 0 -4.355296 -1.804400 1.590059 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4518394 0.2163577 0.1808811 Standard basis: 6-31G(d) (6D, 7F) There are 340 symmetry adapted cartesian basis functions of A symmetry. There are 340 symmetry adapted basis functions of A symmetry. 340 basis functions, 672 primitive gaussians, 340 cartesian basis functions 83 alpha electrons 83 beta electrons nuclear repulsion energy 2079.1968696403 Hartrees. NAtoms= 36 NActive= 36 NUniq= 36 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= 340 RedAO= T EigKep= 3.94D-04 NBF= 340 NBsUse= 340 1.00D-06 EigRej= -1.00D+00 NBFU= 340 Initial guess from the checkpoint file: "gau.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999983 0.003750 0.002026 -0.004038 Ang= 0.67 deg. ExpMin= 9.98D-02 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 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) = -1646.91654398 A.U. after 13 cycles NFock= 13 Conv=0.85D-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 -0.001801311 -0.001742666 0.000403797 2 1 0.000415733 0.000350881 0.000097412 3 1 0.000722358 0.000033238 -0.000137755 4 1 0.000277157 0.000432296 0.000005205 5 8 0.001326232 0.000799888 -0.000867376 6 15 0.000602699 -0.006101767 0.004167646 7 7 0.001535743 0.003975246 -0.003190792 8 8 -0.000520270 0.001362728 0.000083612 9 8 -0.002310223 0.002369276 0.000559500 10 6 0.000090164 -0.000480428 -0.000808623 11 1 0.000196022 0.000351499 -0.000227175 12 1 -0.000043061 0.000330376 -0.000016130 13 1 0.000044546 0.000302984 -0.000146862 14 16 0.000430726 0.000959203 -0.000584159 15 6 -0.001392416 -0.001694210 -0.000211388 16 8 -0.000188836 -0.001195162 0.001268242 17 8 0.000141529 0.000073701 0.000543076 18 6 0.001210764 0.001372203 0.000788613 19 6 0.000042947 0.003007883 -0.002628841 20 6 0.000128860 -0.000506985 -0.001834709 21 6 0.000072523 0.000207522 0.001534222 22 6 0.000044665 -0.001880863 -0.001649272 23 1 -0.000173764 -0.000686264 -0.000602181 24 1 -0.000123125 -0.000065562 -0.000240447 25 1 0.000015042 0.000772588 0.000422828 26 6 0.000233851 0.000254018 0.000029138 27 6 0.000144612 -0.000000696 0.000206791 28 7 0.001152311 -0.000200009 0.000432911 29 6 -0.002067256 -0.002190233 0.002112546 30 1 -0.000122519 -0.000064587 -0.000088798 31 1 0.000055390 0.000099374 0.000041261 32 1 -0.000158784 -0.000269762 0.000087947 33 1 -0.000053330 -0.000081819 -0.000227229 34 1 0.000339657 0.000113240 0.000601451 35 1 -0.000073470 -0.000009906 -0.000206262 36 1 -0.000195167 0.000002772 0.000281804 ------------------------------------------------------------------- Cartesian Forces: Max 0.006101767 RMS 0.001249163 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004815456 RMS 0.000763291 Search for a local minimum. Step number 22 out of a maximum of 195 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= -1.55D-04 DEPred=-1.43D-04 R= 1.09D+00 TightC=F SS= 1.41D+00 RLast= 2.59D-01 DXNew= 4.1010D+00 7.7821D-01 Trust test= 1.09D+00 RLast= 2.59D-01 DXMaxT set to 2.44D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 0 0 0 0 0 1 1 0 ITU= 1 0 Eigenvalues --- 0.00075 0.00244 0.00305 0.00404 0.00555 Eigenvalues --- 0.00730 0.00821 0.01024 0.01170 0.01234 Eigenvalues --- 0.01465 0.01586 0.01711 0.01844 0.01925 Eigenvalues --- 0.02172 0.02233 0.02469 0.03491 0.03730 Eigenvalues --- 0.03959 0.04597 0.05188 0.05795 0.06124 Eigenvalues --- 0.07843 0.08000 0.09046 0.09766 0.09793 Eigenvalues --- 0.09840 0.10051 0.10218 0.10424 0.10943 Eigenvalues --- 0.12201 0.12414 0.13461 0.13827 0.14825 Eigenvalues --- 0.15823 0.15890 0.15977 0.15992 0.15998 Eigenvalues --- 0.16011 0.16027 0.16132 0.16257 0.16496 Eigenvalues --- 0.17068 0.18276 0.19266 0.19825 0.19958 Eigenvalues --- 0.21731 0.22105 0.22471 0.22914 0.23504 Eigenvalues --- 0.23727 0.24265 0.24635 0.25255 0.26714 Eigenvalues --- 0.27432 0.27889 0.30581 0.30989 0.32279 Eigenvalues --- 0.33243 0.33419 0.33541 0.33597 0.33686 Eigenvalues --- 0.33720 0.33984 0.34151 0.34354 0.34628 Eigenvalues --- 0.34739 0.34835 0.34868 0.35247 0.35707 Eigenvalues --- 0.37280 0.37552 0.37900 0.37972 0.41828 Eigenvalues --- 0.41852 0.42989 0.45455 0.48365 0.50453 Eigenvalues --- 0.54315 0.57255 0.58477 0.60497 0.70244 Eigenvalues --- 0.73973 1.35071 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 22 21 20 19 18 17 RFO step: Lambda=-4.64284577D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.13889 0.37401 -0.30640 0.42847 -0.85034 RFO-DIIS coefs: 0.21537 Iteration 1 RMS(Cart)= 0.06075459 RMS(Int)= 0.00239609 Iteration 2 RMS(Cart)= 0.00372718 RMS(Int)= 0.00002762 Iteration 3 RMS(Cart)= 0.00001421 RMS(Int)= 0.00002682 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002682 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04476 0.00012 -0.00085 0.00034 -0.00051 2.04425 R2 2.04269 -0.00051 0.00145 -0.00046 0.00099 2.04368 R3 2.04499 0.00034 -0.00136 0.00057 -0.00079 2.04420 R4 2.68125 -0.00025 0.00001 0.00000 0.00002 2.68126 R5 3.06153 -0.00083 -0.00611 0.00021 -0.00590 3.05564 R6 3.03151 0.00356 -0.00936 0.00626 -0.00311 3.02841 R7 2.73931 -0.00054 0.00203 -0.00233 -0.00031 2.73901 R8 3.03819 -0.00312 0.01154 -0.00425 0.00729 3.04548 R9 2.87914 -0.00124 -0.00352 0.00043 -0.00309 2.87605 R10 2.69623 -0.00039 -0.00054 0.00040 -0.00014 2.69609 R11 2.03720 0.00012 0.00039 -0.00003 0.00035 2.03756 R12 2.04061 -0.00012 0.00044 0.00002 0.00046 2.04107 R13 2.04175 -0.00024 -0.00083 -0.00009 -0.00093 2.04083 R14 3.45867 -0.00195 0.00954 -0.00470 0.00484 3.46351 R15 2.71116 -0.00174 0.00306 -0.00259 0.00047 2.71163 R16 2.70845 0.00010 0.00065 0.00009 0.00073 2.70918 R17 2.56704 -0.00045 0.00118 -0.00009 0.00109 2.56813 R18 2.63463 -0.00077 0.00161 -0.00136 0.00027 2.63489 R19 2.75209 -0.00030 0.00077 -0.00065 0.00011 2.75220 R20 2.03263 0.00069 -0.00046 0.00030 -0.00016 2.03247 R21 2.77357 -0.00080 0.00106 -0.00039 0.00065 2.77421 R22 2.50607 0.00355 -0.00512 0.00526 0.00015 2.50622 R23 2.53702 -0.00086 0.00167 -0.00150 0.00017 2.53718 R24 2.84489 0.00051 -0.00085 0.00050 -0.00036 2.84452 R25 2.71629 0.00056 -0.00160 0.00072 -0.00087 2.71542 R26 2.02983 -0.00006 0.00015 -0.00005 0.00010 2.02993 R27 2.03511 -0.00001 0.00005 0.00015 0.00020 2.03530 R28 2.87461 0.00059 -0.00084 0.00088 0.00003 2.87464 R29 2.05607 -0.00015 0.00035 -0.00028 0.00007 2.05614 R30 2.04485 0.00007 -0.00009 0.00018 0.00009 2.04494 R31 2.87441 0.00015 0.00023 0.00037 0.00061 2.87502 R32 2.04027 -0.00003 0.00006 -0.00004 0.00002 2.04029 R33 2.04095 0.00013 -0.00036 0.00023 -0.00013 2.04082 R34 2.76668 -0.00023 -0.00005 -0.00022 -0.00026 2.76642 R35 1.91525 -0.00004 0.00003 -0.00008 -0.00005 1.91520 R36 1.91981 -0.00002 0.00015 -0.00009 0.00006 1.91987 R37 2.02941 -0.00013 0.00057 -0.00021 0.00035 2.02976 A1 1.90602 0.00070 -0.00430 0.00213 -0.00218 1.90384 A2 1.91759 -0.00021 0.00381 -0.00195 0.00185 1.91945 A3 1.87025 -0.00021 -0.00073 0.00038 -0.00035 1.86989 A4 1.90969 0.00027 0.00026 -0.00006 0.00019 1.90989 A5 1.92707 -0.00033 -0.00032 0.00010 -0.00022 1.92684 A6 1.93277 -0.00022 0.00124 -0.00056 0.00067 1.93344 A7 2.04478 0.00014 0.00144 -0.00059 0.00085 2.04564 A8 1.81714 0.00086 -0.00726 0.00446 -0.00282 1.81433 A9 1.97816 -0.00035 0.01107 -0.00145 0.00962 1.98778 A10 1.69469 -0.00107 -0.00365 -0.00070 -0.00435 1.69034 A11 2.05497 -0.00038 0.00394 -0.00296 0.00098 2.05596 A12 1.89777 -0.00094 0.00145 0.00110 0.00252 1.90028 A13 1.98119 0.00168 -0.00684 0.00030 -0.00649 1.97470 A14 2.33599 -0.00482 0.02169 -0.01235 0.00934 2.34533 A15 2.10067 -0.00157 -0.00179 -0.00155 -0.00334 2.09732 A16 1.93459 -0.00049 0.00303 -0.00079 0.00223 1.93682 A17 1.85918 -0.00036 0.00057 -0.00006 0.00050 1.85968 A18 1.91998 -0.00009 -0.00015 -0.00005 -0.00021 1.91977 A19 1.91453 0.00021 -0.00282 0.00008 -0.00274 1.91179 A20 1.91041 0.00037 -0.00021 0.00004 -0.00018 1.91023 A21 1.92476 0.00035 -0.00040 0.00080 0.00040 1.92516 A22 1.80622 -0.00285 0.00228 0.00297 0.00525 1.81148 A23 1.96178 0.00057 0.00131 0.00045 0.00175 1.96352 A24 2.02780 0.00083 -0.00521 0.00255 -0.00269 2.02510 A25 1.76343 0.00077 0.00034 -0.00268 -0.00234 1.76109 A26 1.78151 -0.00015 0.00592 -0.00666 -0.00072 1.78078 A27 2.06630 0.00009 -0.00199 0.00156 -0.00043 2.06587 A28 2.09674 0.00046 -0.00417 0.00358 -0.00060 2.09615 A29 2.12191 -0.00056 0.00512 -0.00325 0.00187 2.12377 A30 2.06334 0.00010 -0.00059 -0.00051 -0.00114 2.06220 A31 2.09573 0.00016 0.00003 0.00032 0.00027 2.09600 A32 2.10490 -0.00070 0.00533 -0.00331 0.00200 2.10690 A33 2.08151 0.00053 -0.00455 0.00239 -0.00219 2.07932 A34 2.09719 -0.00021 0.00118 -0.00042 0.00074 2.09792 A35 2.04953 0.00003 -0.00073 0.00012 -0.00057 2.04896 A36 2.13387 0.00019 -0.00063 0.00030 -0.00032 2.13354 A37 2.05828 0.00029 -0.00118 0.00021 -0.00100 2.05728 A38 2.04474 -0.00031 0.00213 -0.00087 0.00124 2.04598 A39 2.18011 0.00003 -0.00093 0.00067 -0.00022 2.17990 A40 2.09409 -0.00003 0.00064 -0.00011 0.00052 2.09461 A41 2.11680 0.00025 -0.00183 0.00102 -0.00081 2.11599 A42 2.07221 -0.00023 0.00117 -0.00090 0.00028 2.07248 A43 2.15519 -0.00032 0.00091 0.00012 0.00102 2.15622 A44 2.03602 0.00106 -0.00573 0.00356 -0.00218 2.03384 A45 2.09197 -0.00074 0.00482 -0.00367 0.00115 2.09312 A46 1.93132 0.00030 0.00110 -0.00049 0.00058 1.93190 A47 1.91571 -0.00002 0.00097 -0.00036 0.00061 1.91633 A48 1.93460 -0.00018 -0.00131 0.00058 -0.00072 1.93388 A49 1.92277 -0.00019 -0.00007 0.00044 0.00038 1.92315 A50 1.89210 0.00004 -0.00062 -0.00017 -0.00078 1.89132 A51 1.86619 0.00003 -0.00014 0.00003 -0.00011 1.86608 A52 1.90531 0.00043 -0.00089 0.00076 -0.00012 1.90518 A53 1.96543 0.00018 -0.00210 0.00134 -0.00075 1.96468 A54 1.95933 -0.00028 0.00186 -0.00110 0.00075 1.96008 A55 1.86343 -0.00046 0.00090 -0.00088 0.00001 1.86344 A56 1.84891 0.00004 0.00018 -0.00023 -0.00005 1.84886 A57 1.91522 0.00007 0.00013 0.00004 0.00018 1.91539 A58 1.99954 -0.00025 0.00036 -0.00059 -0.00024 1.99930 A59 1.90886 0.00018 0.00150 -0.00046 0.00101 1.90987 A60 1.91243 -0.00002 -0.00184 0.00074 -0.00109 1.91134 A61 1.90435 -0.00015 0.00278 -0.00084 0.00194 1.90630 A62 1.89641 0.00033 -0.00272 0.00105 -0.00169 1.89472 A63 1.83503 -0.00006 -0.00008 0.00016 0.00009 1.83512 A64 2.11867 -0.00031 0.00013 -0.00039 -0.00030 2.11837 A65 2.16431 0.00071 -0.00329 0.00182 -0.00151 2.16280 A66 1.99996 -0.00039 0.00307 -0.00129 0.00174 2.00170 D1 -3.13996 0.00021 0.03201 -0.01377 0.01824 -3.12172 D2 1.06919 -0.00032 0.03782 -0.01661 0.02120 1.09039 D3 -1.04872 -0.00030 0.03688 -0.01623 0.02066 -1.02806 D4 1.31499 0.00109 -0.04414 0.00657 -0.03760 1.27739 D5 -0.93897 0.00116 -0.05114 0.00794 -0.04324 -0.98222 D6 -3.02372 -0.00004 -0.04559 0.00855 -0.03696 -3.06068 D7 1.61104 -0.00032 0.03706 0.00276 0.03982 1.65086 D8 -2.46554 -0.00034 0.04844 0.00251 0.05095 -2.41460 D9 -0.18140 0.00082 0.04357 0.00137 0.04494 -0.13647 D10 2.26077 0.00088 0.10128 0.01065 0.11194 2.37271 D11 -2.14512 0.00117 0.09230 0.01546 0.10777 -2.03735 D12 0.17835 0.00125 0.09320 0.01260 0.10578 0.28413 D13 -1.17604 0.00061 -0.03597 0.01934 -0.01660 -1.19263 D14 -3.06394 0.00097 -0.03801 0.02073 -0.01729 -3.08123 D15 0.76050 -0.00096 -0.02972 0.01432 -0.01543 0.74507 D16 0.84076 0.00030 0.00429 0.01410 0.01839 0.85915 D17 2.92259 0.00006 0.00291 0.01372 0.01663 2.93923 D18 -1.27451 0.00022 0.00268 0.01461 0.01729 -1.25723 D19 1.14205 0.00002 -0.03985 0.00490 -0.03491 1.10713 D20 -1.94605 -0.00005 -0.04694 0.00905 -0.03788 -1.98394 D21 -3.10796 -0.00005 -0.03754 0.00541 -0.03211 -3.14007 D22 0.08712 -0.00011 -0.04463 0.00956 -0.03508 0.05205 D23 -0.97016 0.00029 -0.03734 0.00364 -0.03372 -1.00388 D24 2.22492 0.00023 -0.04443 0.00779 -0.03669 2.18824 D25 -3.02580 0.00012 -0.01866 0.01037 -0.00827 -3.03407 D26 0.06615 -0.00009 -0.00278 -0.00367 -0.00632 0.05983 D27 0.06407 0.00016 -0.01158 0.00627 -0.00532 0.05876 D28 -3.12716 -0.00005 0.00430 -0.00777 -0.00336 -3.13052 D29 3.07755 0.00004 0.01071 -0.00666 0.00414 3.08169 D30 -0.06041 0.00005 0.01401 -0.00939 0.00463 -0.05577 D31 -0.01154 -0.00003 0.00389 -0.00271 0.00121 -0.01033 D32 3.13369 -0.00002 0.00719 -0.00545 0.00171 3.13539 D33 -0.07950 -0.00025 0.01354 -0.00574 0.00780 -0.07170 D34 2.98633 -0.00011 0.01126 -0.00573 0.00552 2.99185 D35 3.11107 0.00000 -0.00264 0.00827 0.00576 3.11683 D36 -0.10629 0.00014 -0.00492 0.00829 0.00348 -0.10281 D37 0.03838 0.00020 -0.00720 0.00122 -0.00596 0.03242 D38 -3.09288 0.00018 -0.00948 0.00027 -0.00921 -3.10209 D39 -3.02368 0.00006 -0.00481 0.00121 -0.00356 -3.02724 D40 0.12825 0.00004 -0.00709 0.00026 -0.00681 0.12144 D41 -3.06446 -0.00036 0.00228 0.00237 0.00464 -3.05982 D42 0.05217 -0.00002 -0.00803 0.00927 0.00130 0.05346 D43 -0.00034 -0.00024 0.00003 0.00235 0.00236 0.00202 D44 3.11629 0.00011 -0.01028 0.00925 -0.00099 3.11530 D45 0.01351 -0.00008 -0.00040 0.00233 0.00191 0.01542 D46 3.14051 -0.00011 -0.00181 0.00268 0.00085 3.14136 D47 -3.13930 -0.00006 0.00211 0.00335 0.00544 -3.13386 D48 -0.01230 -0.00009 0.00069 0.00370 0.00438 -0.00792 D49 -0.62182 0.00018 0.00828 -0.00212 0.00617 -0.61565 D50 1.50397 0.00012 0.00956 -0.00213 0.00744 1.51141 D51 -2.72162 0.00004 0.00919 -0.00196 0.00724 -2.71438 D52 2.53091 0.00015 0.00583 -0.00314 0.00267 2.53358 D53 -1.62649 0.00010 0.00710 -0.00314 0.00394 -1.62255 D54 0.43110 0.00002 0.00673 -0.00298 0.00375 0.43485 D55 -0.02913 -0.00001 0.00232 -0.00178 0.00052 -0.02861 D56 3.10871 -0.00002 -0.00105 0.00105 0.00000 3.10871 D57 3.12668 0.00002 0.00372 -0.00214 0.00156 3.12824 D58 -0.01866 0.00001 0.00035 0.00069 0.00104 -0.01762 D59 0.96351 0.00024 -0.00467 0.00263 -0.00204 0.96146 D60 3.02994 0.00006 -0.00545 0.00287 -0.00258 3.02736 D61 -1.08116 0.00008 -0.00544 0.00309 -0.00235 -1.08351 D62 -1.15813 0.00018 -0.00657 0.00312 -0.00345 -1.16158 D63 0.90830 0.00001 -0.00735 0.00335 -0.00399 0.90431 D64 3.08039 0.00003 -0.00734 0.00358 -0.00376 3.07663 D65 3.08851 0.00023 -0.00600 0.00293 -0.00308 3.08543 D66 -1.12825 0.00006 -0.00678 0.00316 -0.00361 -1.13186 D67 1.04384 0.00008 -0.00677 0.00339 -0.00338 1.04046 D68 -0.86473 -0.00007 -0.00267 0.00022 -0.00243 -0.86716 D69 -3.00868 0.00017 -0.00769 0.00209 -0.00559 -3.01427 D70 1.27156 0.00016 -0.00742 0.00175 -0.00565 1.26591 D71 -2.99392 -0.00026 -0.00017 -0.00129 -0.00146 -2.99538 D72 1.14532 -0.00002 -0.00519 0.00058 -0.00462 1.14070 D73 -0.85762 -0.00003 -0.00492 0.00023 -0.00468 -0.86231 D74 1.24862 -0.00014 -0.00083 -0.00081 -0.00164 1.24698 D75 -0.89533 0.00010 -0.00586 0.00106 -0.00480 -0.90013 D76 -2.89827 0.00009 -0.00558 0.00072 -0.00486 -2.90314 D77 0.38789 0.00014 0.00517 -0.00287 0.00231 0.39020 D78 -2.73094 -0.00019 0.01456 -0.00920 0.00540 -2.72554 D79 2.53427 0.00007 0.00949 -0.00453 0.00496 2.53923 D80 -0.58456 -0.00026 0.01887 -0.01086 0.00805 -0.57651 D81 -1.75707 0.00009 0.00943 -0.00423 0.00518 -1.75188 D82 1.40729 -0.00023 0.01881 -0.01056 0.00828 1.41557 Item Value Threshold Converged? Maximum Force 0.004815 0.000450 NO RMS Force 0.000763 0.000300 NO Maximum Displacement 0.353832 0.001800 NO RMS Displacement 0.061657 0.001200 NO Predicted change in Energy=-7.742812D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.456266 0.794995 0.227138 2 1 0 1.134962 1.295282 1.130851 3 1 0 0.658362 0.156123 -0.126089 4 1 0 1.696332 1.525129 -0.534071 5 8 0 2.598112 0.021658 0.560772 6 15 0 3.300034 -0.813278 -0.632874 7 7 0 4.037929 0.308808 -1.507314 8 8 0 2.404165 -1.723564 -1.318162 9 8 0 4.394546 -1.567803 0.278161 10 6 0 4.646033 -2.959716 0.091538 11 1 0 4.805292 -3.186795 -0.950406 12 1 0 5.540541 -3.188624 0.651936 13 1 0 3.813081 -3.538448 0.462447 14 16 0 5.449289 0.877555 -1.537262 15 6 0 5.587352 1.787459 0.047731 16 8 0 5.588990 1.950815 -2.479404 17 8 0 6.514281 -0.075971 -1.428197 18 6 0 5.506838 1.117590 1.227418 19 6 0 5.481702 1.852783 2.484384 20 6 0 5.633674 3.312940 2.489068 21 6 0 5.755683 3.935137 1.305595 22 6 0 5.716041 3.175289 0.086638 23 1 0 5.417010 0.045966 1.245658 24 1 0 5.869507 5.001620 1.246055 25 1 0 5.783542 3.678989 -0.862961 26 6 0 5.650072 3.999319 3.828625 27 6 0 4.710475 3.302530 4.801081 28 7 0 5.081344 1.829416 4.884951 29 6 0 5.227750 1.164286 3.589093 30 1 0 6.662950 4.007812 4.225982 31 1 0 5.339751 5.031793 3.735262 32 1 0 4.782058 3.699255 5.802674 33 1 0 4.387028 1.337831 5.435781 34 1 0 5.088547 0.099511 3.613050 35 1 0 3.682944 3.331139 4.469917 36 1 0 5.950516 1.727170 5.400934 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081768 0.000000 3 H 1.081469 1.762024 0.000000 4 H 1.081742 1.771986 1.765788 0.000000 5 O 1.418863 2.021860 2.062156 2.066957 0.000000 6 P 2.593384 3.499184 2.859195 2.837211 1.616973 7 N 3.147965 4.044783 3.654117 2.812421 2.536239 8 O 3.103160 4.089251 2.828797 3.416113 2.571733 9 O 3.770796 4.421450 4.134538 4.184053 2.415249 10 C 4.928575 5.613626 5.065306 5.404253 3.647294 11 H 5.334532 6.155646 5.389956 5.660494 4.177257 12 H 5.721099 6.304277 5.968947 6.197098 4.355699 13 H 4.938489 5.566331 4.893719 5.577947 3.763001 14 S 4.366252 5.089867 5.046271 3.938328 3.641911 15 C 4.252416 4.608598 5.194845 3.943012 3.509533 16 O 5.073528 5.770791 5.750660 4.372449 4.680776 17 O 5.392794 6.112785 6.003427 5.155154 4.393394 18 C 4.184706 4.376551 5.124853 4.217687 3.179020 19 C 4.734787 4.586612 5.740891 4.852572 3.920254 20 C 5.376533 5.114108 6.446569 5.276201 4.874987 21 C 5.432177 5.324513 6.504871 5.066640 5.083339 22 C 4.881723 5.060741 5.894126 4.389347 4.460008 23 H 4.157634 4.462052 4.953640 4.381644 2.901008 24 H 6.181471 6.013829 7.246906 5.715788 5.997638 25 H 5.313291 5.591659 6.262670 4.631692 5.054706 26 C 6.389555 5.914053 7.438218 6.386454 5.984573 27 C 6.148054 5.503084 7.113121 6.380287 5.762502 28 N 5.992198 5.472887 6.890079 6.396615 5.304050 29 C 5.065887 4.776089 5.974803 5.440735 4.170291 30 H 7.309070 6.891756 8.356500 7.313625 6.770974 31 H 6.733413 6.198768 7.784445 6.618036 6.534174 32 H 7.112118 6.395805 8.044183 7.375830 6.765492 33 H 6.001167 5.395384 6.799542 6.550883 5.357075 34 H 5.014136 4.818923 5.797491 5.544197 3.940143 35 H 5.421374 4.667579 6.352329 5.678750 5.235546 36 H 6.916314 6.450558 7.811726 7.305011 6.129809 6 7 8 9 10 6 P 0.000000 7 N 1.602565 0.000000 8 O 1.449421 2.614479 0.000000 9 O 1.611598 2.614721 2.556193 0.000000 10 C 2.635087 3.689088 2.922550 1.426708 0.000000 11 H 2.828465 3.621911 2.835789 2.073458 1.078229 12 H 3.508971 4.376327 3.983032 2.019920 1.080088 13 H 2.981526 4.328037 2.906789 2.062888 1.079960 14 S 2.880301 1.521942 4.010811 3.223045 4.245334 15 C 3.529715 2.646750 4.932102 3.568427 4.839802 16 O 4.035988 2.459051 4.999264 4.627259 5.622475 17 O 3.392278 2.507316 4.429416 3.103304 3.757118 18 C 3.472596 3.207894 4.917186 3.057715 4.319217 19 C 4.645951 4.516856 6.059773 4.213044 5.439136 20 C 5.676096 5.248073 7.091621 5.499563 6.787473 21 C 5.686416 4.900347 7.080796 5.761134 7.088319 22 C 4.718417 3.684217 6.077890 4.927469 6.227619 23 H 2.957832 3.090276 4.333780 2.141433 3.310668 24 H 6.629148 5.740923 7.988235 6.802179 8.137117 25 H 5.138212 3.849737 6.388660 5.546196 6.802750 26 C 6.970563 6.685142 8.353246 6.721234 7.962543 27 C 6.961113 7.015023 8.247777 6.654079 7.835794 28 N 6.372071 6.652970 7.633450 5.765006 6.789851 29 C 5.044983 5.302913 6.355585 4.372735 5.438628 30 H 7.626309 7.310543 9.040102 7.198502 8.349133 31 H 7.576669 7.175370 8.932503 7.509969 8.810346 32 H 7.998477 8.092267 9.261082 7.642794 8.773680 33 H 6.529732 7.027612 7.675913 5.919782 6.862720 34 H 4.696790 5.231227 5.903081 3.792501 4.685695 35 H 6.584929 6.707294 7.790196 6.486665 7.724804 36 H 7.062986 7.307095 8.344485 6.286549 7.201268 11 12 13 14 15 11 H 0.000000 12 H 1.762980 0.000000 13 H 1.761902 1.772682 0.000000 14 S 4.156691 4.618954 5.116356 0.000000 15 C 5.133333 5.012850 5.628972 1.832809 0.000000 16 O 5.417292 6.018428 6.476137 1.434933 2.532409 17 O 3.581363 3.868299 4.781189 1.433637 2.551457 18 C 4.874713 4.344629 5.013251 2.775677 1.358996 19 C 6.136177 5.364431 5.994823 4.138327 2.439817 20 C 7.400186 6.756779 7.373145 4.709185 2.879125 21 C 7.530917 7.156922 7.767824 4.186230 2.494610 22 C 6.510073 6.391382 6.988330 2.826267 1.394326 23 H 3.955711 3.290948 4.004252 2.904691 2.120577 24 H 8.544422 8.218351 8.819053 4.993130 3.441863 25 H 6.935677 7.036908 7.598080 2.900765 2.108491 26 C 8.671392 7.859382 8.457164 6.211156 4.380801 27 C 8.671790 7.748516 8.150340 6.826488 5.065441 28 N 7.699998 6.581033 7.069723 6.502787 4.863795 29 C 6.302177 5.260471 5.821762 5.139145 3.613711 30 H 9.055841 8.113094 8.901235 6.669817 4.852283 31 H 9.475565 8.781941 9.300058 6.713360 4.917814 32 H 9.644808 8.634134 9.046617 7.891884 6.117420 33 H 7.837766 6.686147 6.988674 7.068492 5.538414 34 H 5.630736 4.447958 4.978741 5.221226 3.976114 35 H 8.551201 7.780421 7.954117 6.725046 5.056228 36 H 8.111604 6.847342 7.528879 7.007970 5.365847 16 17 18 19 20 16 O 0.000000 17 O 2.463547 0.000000 18 C 3.800203 3.080880 0.000000 19 C 4.965915 4.482700 1.456401 0.000000 20 C 5.151998 5.254060 2.535233 1.468051 0.000000 21 C 4.276860 4.913052 2.829595 2.408487 1.342619 22 C 2.846058 3.674589 2.362048 2.748295 2.407779 23 H 4.187375 2.892814 1.075537 2.191624 3.502303 24 H 4.823395 5.774884 3.900969 3.405734 2.110056 25 H 2.374305 3.866936 3.317682 3.825030 3.375285 26 C 6.632596 6.707386 3.884733 2.538296 1.505257 27 C 7.456835 7.312448 4.263710 2.839655 2.489540 28 N 7.382828 6.748306 3.750371 2.433835 2.871614 29 C 6.129909 5.326031 2.378567 1.326237 2.447763 30 H 7.095549 6.976326 4.322194 3.012085 2.135211 31 H 6.940938 7.357315 4.651686 3.419203 2.143326 32 H 8.502999 8.338970 5.303137 3.861348 3.443032 33 H 8.029360 7.323813 4.360367 3.189708 3.760093 34 H 6.387156 5.241916 2.627298 2.121891 3.447698 35 H 7.336986 7.376491 4.328993 3.059968 2.780187 36 H 7.891796 7.085632 4.241070 2.956659 3.330769 21 22 23 24 25 21 C 0.000000 22 C 1.436940 0.000000 23 H 3.904350 3.350435 0.000000 24 H 1.074191 2.168706 4.976270 0.000000 25 H 2.183809 1.077037 4.216572 2.490922 0.000000 26 C 2.526055 3.832212 4.728111 2.778925 4.704403 27 C 3.702848 4.822171 4.872929 4.107125 5.777073 28 N 4.207207 5.023746 4.066671 4.891385 6.078856 29 C 3.629146 4.068140 2.603487 4.541675 5.143290 30 H 3.058934 4.327112 5.111841 3.239933 5.174826 31 H 2.697950 4.111041 5.573380 2.545133 4.813594 32 H 4.607310 5.815490 5.875038 4.862250 6.740480 33 H 5.067313 5.809980 4.504099 5.759766 6.863340 34 H 4.525644 4.721202 2.390669 5.499385 5.773245 35 H 3.830665 4.834347 4.918861 4.238496 5.742221 36 H 4.656704 5.513055 4.514133 5.290710 6.563068 26 27 28 29 30 26 C 0.000000 27 C 1.521193 0.000000 28 N 2.479467 1.521395 0.000000 29 C 2.876308 2.511688 1.463926 0.000000 30 H 1.088065 2.154140 2.771485 3.248241 0.000000 31 H 1.082136 2.126573 3.412299 3.871889 1.743616 32 H 2.177235 1.079677 2.104302 3.394797 2.473645 33 H 3.355853 2.089858 1.013481 2.036464 3.711096 34 H 3.945920 3.437104 2.147173 1.074102 4.257845 35 H 2.174238 1.079957 2.093549 2.803128 3.065587 36 H 2.779404 2.092674 1.015950 2.030270 2.662594 31 32 33 34 35 31 H 0.000000 32 H 2.522077 0.000000 33 H 4.176698 2.422186 0.000000 34 H 4.940187 4.224516 2.312555 0.000000 35 H 2.485348 1.766296 2.324200 3.626755 0.000000 36 H 3.750738 2.327189 1.611612 2.566864 2.929401 36 36 H 0.000000 Stoichiometry C11H16N2O5PS(1+) Framework group C1[X(C11H16N2O5PS)] Deg. of freedom 102 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 1.133431 -1.493811 -2.616488 2 1 0 0.216730 -1.946021 -2.970588 3 1 0 1.974971 -2.059233 -2.992898 4 1 0 1.200810 -0.472420 -2.966326 5 8 0 1.101517 -1.539183 -1.198709 6 15 0 2.357063 -0.894139 -0.409961 7 7 0 2.154640 0.685645 -0.587501 8 8 0 3.638517 -1.457820 -0.785408 9 8 0 1.889588 -1.316294 1.073447 10 6 0 2.833356 -1.859664 1.995156 11 1 0 3.721977 -1.250751 2.041579 12 1 0 2.350297 -1.867964 2.961166 13 1 0 3.100550 -2.863895 1.701149 14 16 0 1.505893 1.776661 0.252213 15 6 0 -0.280908 1.373829 0.186962 16 8 0 1.520149 3.054114 -0.401196 17 8 0 1.771809 1.728766 1.660158 18 6 0 -0.736708 0.208676 0.717560 19 6 0 -2.131619 -0.174369 0.548433 20 6 0 -3.072018 0.735911 -0.116559 21 6 0 -2.593307 1.898242 -0.588201 22 6 0 -1.197093 2.209043 -0.451135 23 1 0 -0.067776 -0.461493 1.227643 24 1 0 -3.233409 2.604117 -1.084080 25 1 0 -0.808852 3.128113 -0.856826 26 6 0 -4.508345 0.295196 -0.208952 27 6 0 -4.596859 -1.210457 -0.406950 28 7 0 -3.833576 -1.906658 0.709896 29 6 0 -2.480167 -1.394986 0.932505 30 1 0 -5.042212 0.587343 0.693002 31 1 0 -5.005865 0.778155 -1.039761 32 1 0 -5.612255 -1.574974 -0.364521 33 1 0 -3.787097 -2.900664 0.517707 34 1 0 -1.808584 -2.091000 1.399663 35 1 0 -4.132430 -1.530758 -1.327831 36 1 0 -4.355742 -1.828273 1.577855 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4539716 0.2142426 0.1798353 Standard basis: 6-31G(d) (6D, 7F) There are 340 symmetry adapted cartesian basis functions of A symmetry. There are 340 symmetry adapted basis functions of A symmetry. 340 basis functions, 672 primitive gaussians, 340 cartesian basis functions 83 alpha electrons 83 beta electrons nuclear repulsion energy 2077.0166398572 Hartrees. NAtoms= 36 NActive= 36 NUniq= 36 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= 340 RedAO= T EigKep= 3.92D-04 NBF= 340 NBsUse= 340 1.00D-06 EigRej= -1.00D+00 NBFU= 340 Initial guess from the checkpoint file: "gau.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999984 0.004368 0.002108 -0.002918 Ang= 0.65 deg. ExpMin= 9.98D-02 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 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) = -1646.91661401 A.U. after 13 cycles NFock= 13 Conv=0.83D-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 -0.002574302 -0.002179163 0.000512351 2 1 0.000487254 0.000461142 0.000150304 3 1 0.000978919 0.000087194 -0.000129847 4 1 0.000381361 0.000576431 -0.000005543 5 8 0.001449968 0.001009809 -0.000870495 6 15 0.001528376 -0.009046296 0.006211141 7 7 0.002000760 0.005660413 -0.004205725 8 8 -0.001074406 0.001887062 -0.000185371 9 8 -0.002789028 0.003640894 -0.000139570 10 6 0.000015082 -0.000807181 -0.000867529 11 1 0.000354530 0.000622466 -0.000372123 12 1 -0.000178082 0.000386003 0.000007497 13 1 -0.000031030 0.000454024 -0.000031516 14 16 0.000995461 0.001071999 -0.000759122 15 6 -0.002180290 -0.002647577 0.000116470 16 8 -0.000143868 -0.001310416 0.001527504 17 8 0.000111426 0.000050447 0.000737770 18 6 0.001696895 0.001857513 0.000777839 19 6 -0.000134073 0.003573254 -0.002576373 20 6 -0.000143454 -0.001001609 -0.002176083 21 6 0.000056950 0.000485443 0.001757794 22 6 0.000259993 -0.002225463 -0.002421427 23 1 -0.000143775 -0.000957997 -0.000778449 24 1 -0.000191126 -0.000087638 -0.000332083 25 1 -0.000022552 0.000966571 0.000572546 26 6 0.000365562 0.000326224 0.000106702 27 6 0.000249597 -0.000170429 0.000246903 28 7 0.001849944 -0.000077345 0.000510016 29 6 -0.002779479 -0.002306053 0.001870043 30 1 -0.000162798 -0.000107651 -0.000061572 31 1 0.000122155 0.000101347 0.000043717 32 1 -0.000212947 -0.000311477 0.000100498 33 1 -0.000134061 -0.000155184 -0.000365385 34 1 0.000377557 0.000163044 0.000807559 35 1 -0.000100465 0.000011832 -0.000251873 36 1 -0.000286052 -0.000001628 0.000473431 ------------------------------------------------------------------- Cartesian Forces: Max 0.009046296 RMS 0.001701925 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007027358 RMS 0.001057398 Search for a local minimum. Step number 23 out of a maximum of 195 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 21 22 23 DE= -7.00D-05 DEPred=-7.74D-05 R= 9.04D-01 TightC=F SS= 1.41D+00 RLast= 2.41D-01 DXNew= 4.1010D+00 7.2426D-01 Trust test= 9.04D-01 RLast= 2.41D-01 DXMaxT set to 2.44D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 0 0 0 1 1 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00088 0.00263 0.00306 0.00398 0.00550 Eigenvalues --- 0.00719 0.00812 0.01020 0.01161 0.01234 Eigenvalues --- 0.01466 0.01581 0.01715 0.01842 0.01937 Eigenvalues --- 0.02173 0.02229 0.02464 0.03485 0.03736 Eigenvalues --- 0.03964 0.04596 0.05186 0.05794 0.06125 Eigenvalues --- 0.07838 0.07998 0.09051 0.09759 0.09783 Eigenvalues --- 0.09838 0.10052 0.10213 0.10426 0.10932 Eigenvalues --- 0.12182 0.12371 0.13489 0.13827 0.14769 Eigenvalues --- 0.15821 0.15895 0.15973 0.15997 0.16003 Eigenvalues --- 0.16017 0.16036 0.16135 0.16271 0.16493 Eigenvalues --- 0.17079 0.18261 0.19272 0.19833 0.19971 Eigenvalues --- 0.21812 0.22129 0.22484 0.22898 0.23491 Eigenvalues --- 0.23742 0.24224 0.24699 0.25523 0.26904 Eigenvalues --- 0.27440 0.28417 0.30579 0.30983 0.32320 Eigenvalues --- 0.33259 0.33427 0.33538 0.33597 0.33687 Eigenvalues --- 0.33720 0.33987 0.34155 0.34360 0.34711 Eigenvalues --- 0.34752 0.34854 0.34891 0.35255 0.35703 Eigenvalues --- 0.37280 0.37554 0.37906 0.37973 0.41846 Eigenvalues --- 0.41936 0.42989 0.45493 0.48365 0.50454 Eigenvalues --- 0.54334 0.57211 0.58444 0.61195 0.70502 Eigenvalues --- 0.74002 1.38117 RFO step: Lambda=-4.07508181D-04 EMin= 8.75883891D-04 Quartic linear search produced a step of 0.18511. Iteration 1 RMS(Cart)= 0.07317091 RMS(Int)= 0.00489652 Iteration 2 RMS(Cart)= 0.00767628 RMS(Int)= 0.00003629 Iteration 3 RMS(Cart)= 0.00007355 RMS(Int)= 0.00000413 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000413 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04425 0.00019 -0.00010 -0.00030 -0.00039 2.04385 R2 2.04368 -0.00073 0.00018 0.00028 0.00046 2.04414 R3 2.04420 0.00048 -0.00015 -0.00054 -0.00069 2.04351 R4 2.68126 -0.00011 0.00000 -0.00002 -0.00002 2.68124 R5 3.05564 -0.00059 -0.00109 -0.00546 -0.00655 3.04908 R6 3.02841 0.00504 -0.00057 0.00039 -0.00019 3.02822 R7 2.73901 -0.00043 -0.00006 0.00026 0.00020 2.73921 R8 3.04548 -0.00459 0.00135 0.00446 0.00581 3.05129 R9 2.87605 -0.00154 -0.00057 -0.00193 -0.00250 2.87356 R10 2.69609 -0.00045 -0.00003 -0.00159 -0.00162 2.69447 R11 2.03756 0.00028 0.00007 0.00106 0.00113 2.03868 R12 2.04107 -0.00023 0.00009 0.00030 0.00039 2.04146 R13 2.04083 -0.00023 -0.00017 -0.00092 -0.00109 2.03973 R14 3.46351 -0.00275 0.00090 0.00252 0.00342 3.46693 R15 2.71163 -0.00200 0.00009 0.00034 0.00043 2.71206 R16 2.70918 0.00011 0.00014 0.00139 0.00152 2.71071 R17 2.56813 -0.00086 0.00020 0.00058 0.00078 2.56891 R18 2.63489 -0.00083 0.00005 0.00016 0.00021 2.63510 R19 2.75220 -0.00038 0.00002 -0.00004 -0.00002 2.75217 R20 2.03247 0.00095 -0.00003 0.00033 0.00030 2.03277 R21 2.77421 -0.00112 0.00012 0.00034 0.00046 2.77467 R22 2.50622 0.00368 0.00003 0.00042 0.00045 2.50667 R23 2.53718 -0.00075 0.00003 -0.00001 0.00002 2.53720 R24 2.84452 0.00070 -0.00007 0.00005 -0.00002 2.84451 R25 2.71542 0.00075 -0.00016 -0.00040 -0.00056 2.71487 R26 2.02993 -0.00009 0.00002 0.00005 0.00007 2.03000 R27 2.03530 -0.00005 0.00004 0.00008 0.00011 2.03542 R28 2.87464 0.00060 0.00001 -0.00004 -0.00004 2.87460 R29 2.05614 -0.00017 0.00001 -0.00001 0.00000 2.05615 R30 2.04494 0.00006 0.00002 0.00008 0.00010 2.04504 R31 2.87502 0.00003 0.00011 0.00077 0.00089 2.87591 R32 2.04029 -0.00004 0.00000 -0.00004 -0.00003 2.04026 R33 2.04082 0.00017 -0.00002 -0.00006 -0.00009 2.04074 R34 2.76642 -0.00028 -0.00005 -0.00040 -0.00045 2.76597 R35 1.91520 -0.00003 -0.00001 -0.00004 -0.00004 1.91516 R36 1.91987 -0.00000 0.00001 0.00007 0.00008 1.91995 R37 2.02976 -0.00019 0.00007 0.00024 0.00031 2.03007 A1 1.90384 0.00086 -0.00040 -0.00041 -0.00082 1.90302 A2 1.91945 -0.00028 0.00034 0.00094 0.00129 1.92073 A3 1.86989 -0.00021 -0.00007 -0.00120 -0.00127 1.86862 A4 1.90989 0.00034 0.00004 0.00043 0.00047 1.91036 A5 1.92684 -0.00041 -0.00004 -0.00013 -0.00017 1.92667 A6 1.93344 -0.00030 0.00012 0.00033 0.00046 1.93390 A7 2.04564 0.00049 0.00016 0.00424 0.00439 2.05003 A8 1.81433 0.00145 -0.00052 0.00083 0.00030 1.81462 A9 1.98778 -0.00081 0.00178 0.00818 0.00995 1.99773 A10 1.69034 -0.00124 -0.00080 -0.00495 -0.00575 1.68459 A11 2.05596 -0.00057 0.00018 -0.00135 -0.00119 2.05477 A12 1.90028 -0.00178 0.00047 -0.00024 0.00022 1.90051 A13 1.97470 0.00269 -0.00120 -0.00276 -0.00395 1.97075 A14 2.34533 -0.00703 0.00173 0.00088 0.00261 2.34794 A15 2.09732 -0.00234 -0.00062 -0.00820 -0.00882 2.08851 A16 1.93682 -0.00081 0.00041 0.00040 0.00082 1.93764 A17 1.85968 -0.00038 0.00009 0.00020 0.00029 1.85997 A18 1.91977 -0.00024 -0.00004 -0.00055 -0.00059 1.91918 A19 1.91179 0.00030 -0.00051 -0.00301 -0.00352 1.90827 A20 1.91023 0.00068 -0.00003 0.00199 0.00195 1.91218 A21 1.92516 0.00042 0.00007 0.00090 0.00097 1.92613 A22 1.81148 -0.00447 0.00097 0.00399 0.00496 1.81644 A23 1.96352 0.00102 0.00032 0.00203 0.00235 1.96588 A24 2.02510 0.00110 -0.00050 -0.00252 -0.00302 2.02208 A25 1.76109 0.00104 -0.00043 -0.00052 -0.00096 1.76013 A26 1.78078 0.00006 -0.00013 -0.00156 -0.00169 1.77909 A27 2.06587 0.00012 -0.00008 -0.00069 -0.00077 2.06510 A28 2.09615 0.00065 -0.00011 0.00023 0.00012 2.09626 A29 2.12377 -0.00095 0.00035 0.00075 0.00110 2.12487 A30 2.06220 0.00031 -0.00021 -0.00088 -0.00109 2.06111 A31 2.09600 0.00021 0.00005 0.00036 0.00040 2.09640 A32 2.10690 -0.00092 0.00037 0.00019 0.00056 2.10746 A33 2.07932 0.00069 -0.00041 -0.00059 -0.00100 2.07832 A34 2.09792 -0.00028 0.00014 0.00049 0.00062 2.09855 A35 2.04896 -0.00003 -0.00011 -0.00029 -0.00039 2.04857 A36 2.13354 0.00033 -0.00006 0.00009 0.00003 2.13357 A37 2.05728 0.00041 -0.00018 -0.00078 -0.00096 2.05632 A38 2.04598 -0.00044 0.00023 0.00100 0.00122 2.04720 A39 2.17990 0.00004 -0.00004 -0.00023 -0.00027 2.17963 A40 2.09461 -0.00010 0.00010 0.00047 0.00056 2.09517 A41 2.11599 0.00039 -0.00015 -0.00034 -0.00049 2.11550 A42 2.07248 -0.00028 0.00005 -0.00014 -0.00009 2.07240 A43 2.15622 -0.00056 0.00019 0.00060 0.00079 2.15701 A44 2.03384 0.00142 -0.00040 -0.00004 -0.00044 2.03340 A45 2.09312 -0.00086 0.00021 -0.00057 -0.00036 2.09276 A46 1.93190 0.00031 0.00011 0.00068 0.00078 1.93267 A47 1.91633 0.00002 0.00011 0.00020 0.00032 1.91665 A48 1.93388 -0.00021 -0.00013 -0.00037 -0.00049 1.93339 A49 1.92315 -0.00027 0.00007 -0.00010 -0.00003 1.92312 A50 1.89132 0.00010 -0.00014 -0.00030 -0.00044 1.89087 A51 1.86608 0.00002 -0.00002 -0.00016 -0.00018 1.86590 A52 1.90518 0.00047 -0.00002 -0.00006 -0.00009 1.90509 A53 1.96468 0.00025 -0.00014 -0.00003 -0.00017 1.96451 A54 1.96008 -0.00035 0.00014 0.00015 0.00029 1.96037 A55 1.86344 -0.00054 0.00000 -0.00001 -0.00000 1.86344 A56 1.84886 0.00008 -0.00001 -0.00029 -0.00030 1.84856 A57 1.91539 0.00007 0.00003 0.00020 0.00024 1.91563 A58 1.99930 -0.00033 -0.00004 -0.00100 -0.00105 1.99825 A59 1.90987 0.00023 0.00019 0.00022 0.00041 1.91028 A60 1.91134 -0.00001 -0.00020 -0.00002 -0.00022 1.91111 A61 1.90630 -0.00026 0.00036 0.00096 0.00132 1.90762 A62 1.89472 0.00049 -0.00031 -0.00015 -0.00047 1.89425 A63 1.83512 -0.00009 0.00002 0.00009 0.00010 1.83522 A64 2.11837 -0.00034 -0.00006 -0.00051 -0.00057 2.11780 A65 2.16280 0.00092 -0.00028 -0.00062 -0.00090 2.16190 A66 2.00170 -0.00058 0.00032 0.00109 0.00141 2.00312 D1 -3.12172 0.00025 0.00338 0.00045 0.00382 -3.11790 D2 1.09039 -0.00044 0.00392 0.00173 0.00565 1.09604 D3 -1.02806 -0.00039 0.00382 0.00104 0.00487 -1.02319 D4 1.27739 0.00155 -0.00696 -0.00635 -0.01330 1.26409 D5 -0.98222 0.00171 -0.00800 -0.01087 -0.01891 -1.00112 D6 -3.06068 -0.00039 -0.00684 -0.00797 -0.01480 -3.07548 D7 1.65086 -0.00037 0.00737 0.03071 0.03808 1.68894 D8 -2.41460 -0.00062 0.00943 0.04137 0.05080 -2.36380 D9 -0.13647 0.00100 0.00832 0.03593 0.04425 -0.09221 D10 2.37271 0.00076 0.02072 0.12212 0.14285 2.51556 D11 -2.03735 0.00143 0.01995 0.12100 0.14095 -1.89640 D12 0.28413 0.00136 0.01958 0.11652 0.13610 0.42023 D13 -1.19263 0.00070 -0.00307 -0.02083 -0.02390 -1.21653 D14 -3.08123 0.00141 -0.00320 -0.02310 -0.02631 -3.10754 D15 0.74507 -0.00148 -0.00286 -0.02138 -0.02424 0.72083 D16 0.85915 0.00047 0.00340 0.07085 0.07426 0.93341 D17 2.93923 0.00016 0.00308 0.06757 0.07064 3.00987 D18 -1.25723 0.00031 0.00320 0.06846 0.07166 -1.18557 D19 1.10713 -0.00006 -0.00646 -0.01167 -0.01813 1.08900 D20 -1.98394 -0.00014 -0.00701 -0.01403 -0.02105 -2.00498 D21 -3.14007 -0.00009 -0.00594 -0.00831 -0.01425 3.12886 D22 0.05205 -0.00017 -0.00649 -0.01067 -0.01716 0.03488 D23 -1.00388 0.00046 -0.00624 -0.00982 -0.01606 -1.01994 D24 2.18824 0.00038 -0.00679 -0.01218 -0.01897 2.16927 D25 -3.03407 0.00019 -0.00153 -0.00579 -0.00732 -3.04139 D26 0.05983 -0.00006 -0.00117 -0.00708 -0.00825 0.05158 D27 0.05876 0.00023 -0.00098 -0.00347 -0.00445 0.05430 D28 -3.13052 -0.00001 -0.00062 -0.00476 -0.00538 -3.13590 D29 3.08169 0.00004 0.00077 0.00278 0.00355 3.08523 D30 -0.05577 0.00010 0.00086 0.00377 0.00463 -0.05115 D31 -0.01033 -0.00005 0.00022 0.00043 0.00066 -0.00967 D32 3.13539 0.00001 0.00032 0.00142 0.00174 3.13713 D33 -0.07170 -0.00036 0.00144 0.00504 0.00649 -0.06521 D34 2.99185 -0.00011 0.00102 0.00925 0.01027 3.00212 D35 3.11683 -0.00008 0.00107 0.00629 0.00736 3.12419 D36 -0.10281 0.00018 0.00064 0.01050 0.01114 -0.09167 D37 0.03242 0.00032 -0.00110 -0.00344 -0.00454 0.02788 D38 -3.10209 0.00036 -0.00170 -0.00161 -0.00332 -3.10541 D39 -3.02724 0.00007 -0.00066 -0.00783 -0.00849 -3.03573 D40 0.12144 0.00011 -0.00126 -0.00601 -0.00727 0.11417 D41 -3.05982 -0.00061 0.00086 -0.00528 -0.00443 -3.06424 D42 0.05346 -0.00013 0.00024 -0.00718 -0.00694 0.04652 D43 0.00202 -0.00038 0.00044 -0.00097 -0.00054 0.00148 D44 3.11530 0.00011 -0.00018 -0.00287 -0.00305 3.11225 D45 0.01542 -0.00016 0.00035 0.00045 0.00080 0.01622 D46 3.14136 -0.00016 0.00016 -0.00013 0.00003 3.14139 D47 -3.13386 -0.00020 0.00101 -0.00153 -0.00052 -3.13438 D48 -0.00792 -0.00020 0.00081 -0.00210 -0.00129 -0.00921 D49 -0.61565 0.00019 0.00114 0.00710 0.00824 -0.60741 D50 1.51141 0.00008 0.00138 0.00756 0.00893 1.52034 D51 -2.71438 -0.00000 0.00134 0.00727 0.00861 -2.70577 D52 2.53358 0.00023 0.00050 0.00907 0.00956 2.54314 D53 -1.62255 0.00012 0.00073 0.00953 0.01025 -1.61229 D54 0.43485 0.00004 0.00069 0.00924 0.00993 0.44478 D55 -0.02861 0.00002 0.00010 0.00113 0.00123 -0.02738 D56 3.10871 -0.00003 0.00000 0.00011 0.00011 3.10883 D57 3.12824 0.00002 0.00029 0.00170 0.00198 3.13023 D58 -0.01762 -0.00004 0.00019 0.00068 0.00087 -0.01675 D59 0.96146 0.00028 -0.00038 -0.00210 -0.00248 0.95898 D60 3.02736 0.00008 -0.00048 -0.00217 -0.00265 3.02471 D61 -1.08351 0.00009 -0.00043 -0.00180 -0.00224 -1.08574 D62 -1.16158 0.00022 -0.00064 -0.00274 -0.00338 -1.16497 D63 0.90431 0.00002 -0.00074 -0.00281 -0.00355 0.90076 D64 3.07663 0.00004 -0.00070 -0.00244 -0.00314 3.07349 D65 3.08543 0.00028 -0.00057 -0.00232 -0.00290 3.08253 D66 -1.13186 0.00008 -0.00067 -0.00240 -0.00307 -1.13493 D67 1.04046 0.00010 -0.00063 -0.00202 -0.00265 1.03781 D68 -0.86716 -0.00012 -0.00045 -0.00445 -0.00490 -0.87206 D69 -3.01427 0.00028 -0.00103 -0.00516 -0.00620 -3.02047 D70 1.26591 0.00027 -0.00105 -0.00538 -0.00642 1.25949 D71 -2.99538 -0.00038 -0.00027 -0.00438 -0.00465 -3.00003 D72 1.14070 0.00003 -0.00085 -0.00509 -0.00594 1.13476 D73 -0.86231 0.00002 -0.00087 -0.00530 -0.00617 -0.86848 D74 1.24698 -0.00024 -0.00030 -0.00447 -0.00477 1.24221 D75 -0.90013 0.00016 -0.00089 -0.00518 -0.00607 -0.90620 D76 -2.90314 0.00015 -0.00090 -0.00539 -0.00629 -2.90943 D77 0.39020 0.00026 0.00043 0.00607 0.00650 0.39669 D78 -2.72554 -0.00021 0.00100 0.00783 0.00883 -2.71671 D79 2.53923 0.00012 0.00092 0.00638 0.00730 2.54653 D80 -0.57651 -0.00035 0.00149 0.00814 0.00963 -0.56687 D81 -1.75188 0.00013 0.00096 0.00691 0.00787 -1.74402 D82 1.41557 -0.00033 0.00153 0.00867 0.01020 1.42577 Item Value Threshold Converged? Maximum Force 0.007027 0.000450 NO RMS Force 0.001057 0.000300 NO Maximum Displacement 0.497147 0.001800 NO RMS Displacement 0.076750 0.001200 NO Predicted change in Energy=-2.236200D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.387922 0.770499 0.206903 2 1 0 1.051142 1.266484 1.107098 3 1 0 0.594391 0.135932 -0.164221 4 1 0 1.645206 1.502984 -0.545855 5 8 0 2.519999 -0.008728 0.559535 6 15 0 3.249545 -0.836332 -0.617850 7 7 0 3.995127 0.291142 -1.478549 8 8 0 2.386856 -1.763133 -1.323492 9 8 0 4.332592 -1.577404 0.322891 10 6 0 4.722783 -2.917077 0.029499 11 1 0 5.057272 -3.007743 -0.992146 12 1 0 5.539898 -3.152852 0.695659 13 1 0 3.894300 -3.587764 0.199368 14 16 0 5.411167 0.844272 -1.512646 15 6 0 5.568729 1.764732 0.066516 16 8 0 5.565549 1.909023 -2.462463 17 8 0 6.463750 -0.123508 -1.398190 18 6 0 5.464349 1.107783 1.252062 19 6 0 5.464157 1.853412 2.503103 20 6 0 5.658655 3.308751 2.496528 21 6 0 5.800782 3.916534 1.307809 22 6 0 5.740173 3.148288 0.095341 23 1 0 5.336387 0.040085 1.279779 24 1 0 5.945811 4.978737 1.239548 25 1 0 5.824173 3.642213 -0.858136 26 6 0 5.694496 4.006413 3.829852 27 6 0 4.743436 3.339776 4.812221 28 7 0 5.079916 1.858541 4.906009 29 6 0 5.197505 1.180056 3.614417 30 1 0 6.708653 3.997024 4.223914 31 1 0 5.406082 5.044455 3.727793 32 1 0 4.829538 3.742532 5.810239 33 1 0 4.380310 1.388513 5.468788 34 1 0 5.024955 0.120193 3.645398 35 1 0 3.715244 3.389783 4.485831 36 1 0 5.952147 1.740383 5.413446 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081560 0.000000 3 H 1.081712 1.761540 0.000000 4 H 1.081376 1.772314 1.765981 0.000000 5 O 1.418853 2.020776 2.062212 2.066985 0.000000 6 P 2.593793 3.497179 2.863725 2.837514 1.613506 7 N 3.141345 4.037811 3.649186 2.803678 2.533715 8 O 3.123984 4.107369 2.857147 3.438356 2.577102 9 O 3.767915 4.412550 4.140887 4.179181 2.408783 10 C 4.975036 5.669599 5.138289 5.416591 3.686690 11 H 5.401571 6.222936 5.521364 5.673450 4.223690 12 H 5.733277 6.312586 6.001128 6.195708 4.361632 13 H 5.027569 5.698355 4.988738 5.615114 3.850704 14 S 4.375933 5.104032 5.051864 3.943482 3.657922 15 C 4.299692 4.662581 5.239300 3.979641 3.561318 16 O 5.086680 5.790897 5.756577 4.382618 4.699533 17 O 5.398111 6.124122 6.003279 5.156580 4.404433 18 C 4.221773 4.418438 5.163995 4.239639 3.224188 19 C 4.802178 4.665621 5.811968 4.899319 3.989121 20 C 5.470307 5.227863 6.541646 5.350202 4.960723 21 C 5.530177 5.442621 6.600479 5.150738 5.170216 22 C 4.960687 5.152849 5.968311 4.459475 4.533404 23 H 4.156313 4.460628 4.957908 4.370107 2.907434 24 H 6.288876 6.144603 7.352620 5.810656 6.088794 25 H 5.390860 5.682258 6.334520 4.705059 5.124132 26 C 6.491801 6.039979 7.546146 6.466121 6.074024 27 C 6.250568 5.626678 7.228012 6.456145 5.851623 28 N 6.074228 5.568957 6.985310 6.453408 5.378820 29 C 5.127554 4.846282 6.046235 5.480053 4.232558 30 H 7.406552 7.012690 8.458603 7.389819 6.857007 31 H 6.841708 6.332978 7.898971 6.704496 6.625858 32 H 7.216305 6.521244 8.163223 7.453554 6.853890 33 H 6.084715 5.488406 6.901662 6.608316 5.432661 34 H 5.047192 4.852643 5.843230 5.558904 3.976678 35 H 5.530488 4.798091 6.476902 5.758727 5.328629 36 H 6.991488 6.541335 7.898746 7.356587 6.196731 6 7 8 9 10 6 P 0.000000 7 N 1.602464 0.000000 8 O 1.449526 2.613546 0.000000 9 O 1.614674 2.617353 2.555574 0.000000 10 C 2.630398 3.618889 2.935767 1.425851 0.000000 11 H 2.850088 3.499626 2.964787 2.073730 1.078825 12 H 3.512448 4.355983 3.993740 2.019549 1.080294 13 H 2.941758 4.227468 2.814386 2.061287 1.079381 14 S 2.880572 1.520620 3.997599 3.224444 4.123085 15 C 3.551409 2.652342 4.949977 3.572624 4.757765 16 O 4.037752 2.460051 4.988595 4.629639 5.496487 17 O 3.383513 2.504494 4.394885 3.101253 3.587937 18 C 3.490202 3.206518 4.934228 3.058507 4.271309 19 C 4.677560 4.522421 6.098525 4.219510 5.424566 20 C 5.717068 5.260659 7.142915 5.509778 6.761880 21 C 5.727713 4.916060 7.130025 5.771395 7.035225 22 C 4.752795 3.699406 6.113909 4.936115 6.150453 23 H 2.953644 3.077399 4.327626 2.130613 3.268718 24 H 6.673440 5.759060 8.042894 6.813643 8.081082 25 H 5.171441 3.867816 6.422575 5.555542 6.710085 26 C 7.015128 6.698524 8.413389 6.732947 7.957489 27 C 7.011223 7.030500 8.321065 6.670947 7.875472 28 N 6.412926 6.663039 7.692580 5.776607 6.834795 29 C 5.076657 5.307936 6.398832 4.380160 5.464750 30 H 7.666122 7.322218 9.090162 7.206795 8.327159 31 H 7.623576 7.189630 8.998581 7.522949 8.805127 32 H 8.048770 8.107698 9.336443 7.658960 8.819225 33 H 6.578429 7.044011 7.748665 5.939629 6.945592 34 H 4.716174 5.229207 5.932651 3.794766 4.731916 35 H 6.642626 6.727091 7.878160 6.510310 7.787844 36 H 7.093662 7.309571 8.388818 6.288436 7.224275 11 12 13 14 15 11 H 0.000000 12 H 1.761440 0.000000 13 H 1.763133 1.772977 0.000000 14 S 3.903099 4.568389 4.987467 0.000000 15 C 4.915168 4.957750 5.609865 1.834618 0.000000 16 O 5.157012 5.966320 6.331911 1.435159 2.533094 17 O 3.234481 3.796660 4.599494 1.434444 2.551838 18 C 4.705289 4.297476 5.061757 2.777747 1.359410 19 C 6.001096 5.323088 6.113759 4.140943 2.440441 20 C 7.240898 6.708915 7.480095 4.712577 2.880458 21 C 7.334045 7.100634 7.821624 4.188741 2.494976 22 C 6.288538 6.332839 6.985161 2.828844 1.394436 23 H 3.811667 3.252300 4.050703 2.906879 2.121414 24 H 8.339894 8.159860 8.869928 4.995419 3.442095 25 H 6.695372 6.976245 7.557466 2.903003 2.108356 26 C 8.535579 7.816786 8.607709 6.214636 4.382197 27 C 8.606984 7.728819 8.366018 6.832082 5.067898 28 N 7.646533 6.561455 7.295231 6.506735 4.865021 29 C 6.227178 5.235501 6.007746 5.142487 3.614866 30 H 8.888256 8.058243 9.035849 6.673187 4.854535 31 H 9.340096 8.741143 9.447247 6.715933 4.918128 32 H 9.585954 8.614514 9.278458 7.897015 6.119514 33 H 7.844043 6.689648 7.264043 7.078085 5.544224 34 H 5.593911 4.436095 5.186756 5.222917 3.976002 35 H 8.528635 7.778228 8.190970 6.733313 5.060291 36 H 8.023535 6.809641 7.733725 7.004743 5.360715 16 17 18 19 20 16 O 0.000000 17 O 2.463864 0.000000 18 C 3.801305 3.088481 0.000000 19 C 4.966912 4.486366 1.456387 0.000000 20 C 5.153590 5.253323 2.535884 1.468293 0.000000 21 C 4.277894 4.907534 2.829377 2.408010 1.342629 22 C 2.847566 3.668630 2.361724 2.747763 2.407923 23 H 4.189250 2.910194 1.075696 2.191119 3.502644 24 H 4.824171 5.767046 3.900800 3.405322 2.109813 25 H 2.375857 3.857638 3.317490 3.824571 3.375257 26 C 6.633920 6.706745 3.885875 2.539436 1.505248 27 C 7.459487 7.315943 4.263360 2.839145 2.490185 28 N 7.384630 6.751773 3.750034 2.433439 2.871175 29 C 6.131502 5.331874 2.378476 1.326473 2.448199 30 H 7.097469 6.974727 4.327575 3.017455 2.135434 31 H 6.940866 7.355420 4.650809 3.418478 2.143006 32 H 8.505354 8.341364 5.303005 3.861174 3.443295 33 H 8.036197 7.333643 4.362880 3.191574 3.762421 34 H 6.387340 5.250457 2.626111 2.121741 3.447954 35 H 7.341326 7.383712 4.327141 3.057833 2.782218 36 H 7.887194 7.080552 4.237363 2.953135 3.324805 21 22 23 24 25 21 C 0.000000 22 C 1.436646 0.000000 23 H 3.904267 3.350651 0.000000 24 H 1.074229 2.168418 4.976274 0.000000 25 H 2.183373 1.077096 4.217101 2.490255 0.000000 26 C 2.525882 3.832106 4.728940 2.778174 4.703902 27 C 3.705608 4.824843 4.870082 4.110461 5.780347 28 N 4.207377 5.024133 4.064739 4.891659 6.079537 29 C 3.629421 4.068454 2.601798 4.542020 5.143798 30 H 3.055222 4.324745 5.119415 3.232976 5.170631 31 H 2.698947 4.111176 5.571477 2.546957 4.813712 32 H 4.609280 5.817425 5.872825 4.864718 6.742891 33 H 5.071723 5.815494 4.503347 5.764285 6.869780 34 H 4.525311 4.720572 2.387375 5.499231 5.772798 35 H 3.837546 4.840977 4.911960 4.247182 5.750590 36 H 4.649172 5.505394 4.511915 5.282840 6.554851 26 27 28 29 30 26 C 0.000000 27 C 1.521173 0.000000 28 N 2.479753 1.521864 0.000000 29 C 2.877796 2.511037 1.463687 0.000000 30 H 1.088066 2.154102 2.773291 3.254283 0.000000 31 H 1.082188 2.126268 3.412422 3.871685 1.743543 32 H 2.177089 1.079660 2.104695 3.394601 2.472299 33 H 3.356575 2.090543 1.013458 2.037144 3.711498 34 H 3.947787 3.436051 2.148027 1.074264 4.266068 35 H 2.174391 1.079911 2.093700 2.799885 3.065589 36 H 2.776517 2.092967 1.015992 2.029768 2.660773 31 32 33 34 35 31 H 0.000000 32 H 2.522695 0.000000 33 H 4.177223 2.420703 0.000000 34 H 4.939677 4.224461 2.312781 0.000000 35 H 2.484249 1.766391 2.326714 3.621034 0.000000 36 H 3.749201 2.329441 1.611691 2.571128 2.929970 36 36 H 0.000000 Stoichiometry C11H16N2O5PS(1+) Framework group C1[X(C11H16N2O5PS)] Deg. of freedom 102 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 1.206440 -1.559374 -2.614732 2 1 0 0.305122 -2.036589 -2.974820 3 1 0 2.065151 -2.109537 -2.975340 4 1 0 1.255030 -0.540337 -2.973309 5 8 0 1.157497 -1.592988 -1.197123 6 15 0 2.378800 -0.909618 -0.394112 7 7 0 2.147876 0.662268 -0.603251 8 8 0 3.685297 -1.448198 -0.716791 9 8 0 1.877693 -1.319372 1.085132 10 6 0 2.835037 -1.660871 2.085093 11 1 0 3.576638 -0.884676 2.191920 12 1 0 2.289245 -1.764076 3.011643 13 1 0 3.319535 -2.590806 1.829075 14 16 0 1.495580 1.762867 0.218624 15 6 0 -0.293852 1.362462 0.160038 16 8 0 1.510108 3.033198 -0.449004 17 8 0 1.760526 1.731742 1.628044 18 6 0 -0.749313 0.196093 0.689315 19 6 0 -2.147529 -0.180362 0.533305 20 6 0 -3.090411 0.733416 -0.123860 21 6 0 -2.611042 1.895270 -0.596040 22 6 0 -1.213292 2.201723 -0.468232 23 1 0 -0.078193 -0.480663 1.188035 24 1 0 -3.252454 2.603855 -1.086414 25 1 0 -0.825667 3.120801 -0.874653 26 6 0 -4.529010 0.298348 -0.207045 27 6 0 -4.626068 -1.208069 -0.394815 28 7 0 -3.858052 -1.900919 0.721510 29 6 0 -2.498872 -1.397708 0.925936 30 1 0 -5.058074 0.599157 0.694893 31 1 0 -5.027592 0.778029 -1.039182 32 1 0 -5.642892 -1.567276 -0.342806 33 1 0 -3.822428 -2.897131 0.538782 34 1 0 -1.824499 -2.096560 1.385140 35 1 0 -4.169495 -1.536748 -1.316617 36 1 0 -4.370982 -1.809112 1.593700 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4571907 0.2117881 0.1788689 Standard basis: 6-31G(d) (6D, 7F) There are 340 symmetry adapted cartesian basis functions of A symmetry. There are 340 symmetry adapted basis functions of A symmetry. 340 basis functions, 672 primitive gaussians, 340 cartesian basis functions 83 alpha electrons 83 beta electrons nuclear repulsion energy 2075.2141566470 Hartrees. NAtoms= 36 NActive= 36 NUniq= 36 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= 340 RedAO= T EigKep= 3.91D-04 NBF= 340 NBsUse= 340 1.00D-06 EigRej= -1.00D+00 NBFU= 340 Initial guess from the checkpoint file: "gau.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999941 0.010322 0.002456 -0.002193 Ang= 1.24 deg. ExpMin= 9.98D-02 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 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) = -1646.91701632 A.U. after 13 cycles NFock= 13 Conv=0.97D-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 -0.002951126 -0.002537713 0.000579837 2 1 0.000475134 0.000542022 0.000103062 3 1 0.001087182 0.000127784 -0.000124885 4 1 0.000489642 0.000717827 -0.000093598 5 8 0.001443818 0.001124740 -0.000861179 6 15 0.002629047 -0.011386381 0.007650371 7 7 0.002201832 0.007206128 -0.004910926 8 8 -0.001513268 0.002672874 -0.000127286 9 8 -0.003303696 0.005050056 -0.000832712 10 6 0.000092316 -0.001757502 -0.001109078 11 1 0.000487265 0.001032870 -0.000283270 12 1 -0.000316409 0.000288631 0.000091814 13 1 -0.000012620 0.000416668 0.000176155 14 16 0.001434684 0.000891283 -0.001127584 15 6 -0.002695590 -0.003279955 0.000345799 16 8 -0.000225670 -0.001409105 0.001998734 17 8 0.000113596 0.000115476 0.000882715 18 6 0.001452663 0.002058634 0.000485745 19 6 0.000034238 0.003714592 -0.002350141 20 6 -0.000004689 -0.001456646 -0.002282613 21 6 -0.000034173 0.000729666 0.001809903 22 6 0.000260609 -0.002209634 -0.002831717 23 1 -0.000074580 -0.001072677 -0.000884996 24 1 -0.000183228 -0.000105947 -0.000377378 25 1 0.000000280 0.000983929 0.000603670 26 6 0.000329572 0.000336202 0.000169418 27 6 0.000314226 -0.000355655 0.000282990 28 7 0.001970748 0.000108662 0.000534256 29 6 -0.003225539 -0.002211403 0.001577800 30 1 -0.000158148 -0.000138901 -0.000091090 31 1 0.000158662 0.000096155 0.000045960 32 1 -0.000229073 -0.000310269 0.000113274 33 1 -0.000174782 -0.000194651 -0.000418090 34 1 0.000593931 0.000181473 0.000956335 35 1 -0.000135655 0.000019235 -0.000242779 36 1 -0.000331197 0.000011532 0.000541485 ------------------------------------------------------------------- Cartesian Forces: Max 0.011386381 RMS 0.002059563 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009004638 RMS 0.001292648 Search for a local minimum. Step number 24 out of a maximum of 195 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 22 23 24 DE= -4.02D-04 DEPred=-2.24D-04 R= 1.80D+00 TightC=F SS= 1.41D+00 RLast= 2.96D-01 DXNew= 4.1010D+00 8.8756D-01 Trust test= 1.80D+00 RLast= 2.96D-01 DXMaxT set to 2.44D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 0 0 0 1 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00037 0.00292 0.00309 0.00361 0.00487 Eigenvalues --- 0.00675 0.00810 0.00968 0.01156 0.01233 Eigenvalues --- 0.01451 0.01521 0.01690 0.01842 0.01944 Eigenvalues --- 0.02152 0.02190 0.02435 0.03444 0.03735 Eigenvalues --- 0.04001 0.04594 0.05185 0.05794 0.06126 Eigenvalues --- 0.07819 0.07994 0.09061 0.09753 0.09780 Eigenvalues --- 0.09829 0.10053 0.10215 0.10311 0.10838 Eigenvalues --- 0.12181 0.12374 0.13524 0.13926 0.15137 Eigenvalues --- 0.15823 0.15879 0.15972 0.15995 0.16015 Eigenvalues --- 0.16027 0.16043 0.16144 0.16307 0.16806 Eigenvalues --- 0.16878 0.18350 0.19249 0.19833 0.19930 Eigenvalues --- 0.21813 0.22179 0.22517 0.23169 0.23538 Eigenvalues --- 0.23715 0.24206 0.24678 0.24914 0.26784 Eigenvalues --- 0.27440 0.28009 0.30738 0.31619 0.32534 Eigenvalues --- 0.33245 0.33425 0.33551 0.33599 0.33692 Eigenvalues --- 0.33720 0.34010 0.34193 0.34363 0.34734 Eigenvalues --- 0.34802 0.34857 0.35105 0.35354 0.35723 Eigenvalues --- 0.37281 0.37589 0.37856 0.37973 0.41205 Eigenvalues --- 0.41847 0.42986 0.45921 0.48251 0.50450 Eigenvalues --- 0.54270 0.57015 0.58619 0.60775 0.66069 Eigenvalues --- 0.72662 1.51960 RFO step: Lambda=-1.54917946D-03 EMin= 3.66481560D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.11212648 RMS(Int)= 0.02494937 Iteration 2 RMS(Cart)= 0.07368115 RMS(Int)= 0.00454791 Iteration 3 RMS(Cart)= 0.00685401 RMS(Int)= 0.00002920 Iteration 4 RMS(Cart)= 0.00003268 RMS(Int)= 0.00002130 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002130 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04385 0.00019 0.00000 -0.00058 -0.00058 2.04327 R2 2.04414 -0.00083 0.00000 -0.00039 -0.00039 2.04375 R3 2.04351 0.00067 0.00000 -0.00099 -0.00099 2.04252 R4 2.68124 -0.00003 0.00000 -0.00060 -0.00060 2.68064 R5 3.04908 -0.00055 0.00000 -0.01649 -0.01649 3.03260 R6 3.02822 0.00603 0.00000 0.00663 0.00663 3.03485 R7 2.73921 -0.00075 0.00000 0.00025 0.00025 2.73946 R8 3.05129 -0.00550 0.00000 0.00890 0.00890 3.06020 R9 2.87356 -0.00202 0.00000 -0.00348 -0.00348 2.87007 R10 2.69447 0.00032 0.00000 -0.00543 -0.00543 2.68904 R11 2.03868 0.00033 0.00000 0.00341 0.00341 2.04209 R12 2.04146 -0.00025 0.00000 0.00086 0.00086 2.04232 R13 2.03973 -0.00022 0.00000 -0.00287 -0.00287 2.03686 R14 3.46693 -0.00347 0.00000 0.00277 0.00277 3.46969 R15 2.71206 -0.00239 0.00000 -0.00069 -0.00069 2.71137 R16 2.71071 0.00008 0.00000 0.00499 0.00499 2.71570 R17 2.56891 -0.00124 0.00000 0.00133 0.00134 2.57025 R18 2.63510 -0.00080 0.00000 -0.00069 -0.00068 2.63442 R19 2.75217 -0.00039 0.00000 -0.00102 -0.00102 2.75115 R20 2.03277 0.00105 0.00000 0.00179 0.00179 2.03456 R21 2.77467 -0.00130 0.00000 0.00047 0.00047 2.77514 R22 2.50667 0.00360 0.00000 0.00405 0.00406 2.51073 R23 2.53720 -0.00056 0.00000 -0.00155 -0.00155 2.53565 R24 2.84451 0.00079 0.00000 0.00063 0.00062 2.84513 R25 2.71487 0.00083 0.00000 -0.00008 -0.00008 2.71479 R26 2.03000 -0.00011 0.00000 0.00011 0.00011 2.03011 R27 2.03542 -0.00008 0.00000 0.00018 0.00018 2.03559 R28 2.87460 0.00063 0.00000 0.00026 0.00026 2.87486 R29 2.05615 -0.00018 0.00000 -0.00029 -0.00029 2.05586 R30 2.04504 0.00005 0.00000 0.00034 0.00034 2.04538 R31 2.87591 -0.00018 0.00000 0.00287 0.00287 2.87877 R32 2.04026 -0.00003 0.00000 -0.00020 -0.00020 2.04006 R33 2.04074 0.00020 0.00000 -0.00004 -0.00004 2.04070 R34 2.76597 -0.00025 0.00000 -0.00129 -0.00128 2.76469 R35 1.91516 -0.00002 0.00000 -0.00020 -0.00020 1.91496 R36 1.91995 -0.00002 0.00000 0.00010 0.00010 1.92005 R37 2.03007 -0.00025 0.00000 0.00042 0.00042 2.03048 A1 1.90302 0.00091 0.00000 0.00291 0.00291 1.90593 A2 1.92073 -0.00034 0.00000 0.00023 0.00023 1.92096 A3 1.86862 -0.00007 0.00000 -0.00474 -0.00475 1.86388 A4 1.91036 0.00037 0.00000 0.00157 0.00157 1.91192 A5 1.92667 -0.00043 0.00000 -0.00022 -0.00022 1.92645 A6 1.93390 -0.00043 0.00000 0.00020 0.00019 1.93410 A7 2.05003 0.00013 0.00000 0.01511 0.01511 2.06514 A8 1.81462 0.00142 0.00000 0.00616 0.00611 1.82073 A9 1.99773 -0.00140 0.00000 0.02060 0.02058 2.01831 A10 1.68459 -0.00111 0.00000 -0.01524 -0.01521 1.66938 A11 2.05477 -0.00065 0.00000 -0.00705 -0.00716 2.04761 A12 1.90051 -0.00203 0.00000 -0.00183 -0.00184 1.89867 A13 1.97075 0.00348 0.00000 -0.00332 -0.00329 1.96746 A14 2.34794 -0.00900 0.00000 -0.01222 -0.01222 2.33573 A15 2.08851 -0.00235 0.00000 -0.02817 -0.02817 2.06034 A16 1.93764 -0.00126 0.00000 -0.00132 -0.00132 1.93632 A17 1.85997 -0.00032 0.00000 -0.00035 -0.00036 1.85962 A18 1.91918 -0.00012 0.00000 -0.00065 -0.00066 1.91853 A19 1.90827 0.00039 0.00000 -0.00873 -0.00874 1.89953 A20 1.91218 0.00099 0.00000 0.00751 0.00750 1.91969 A21 1.92613 0.00028 0.00000 0.00325 0.00325 1.92938 A22 1.81644 -0.00622 0.00000 0.01092 0.01090 1.82734 A23 1.96588 0.00150 0.00000 0.00461 0.00457 1.97045 A24 2.02208 0.00147 0.00000 -0.00659 -0.00657 2.01551 A25 1.76013 0.00124 0.00000 0.00151 0.00147 1.76159 A26 1.77909 0.00027 0.00000 -0.00632 -0.00631 1.77278 A27 2.06510 0.00018 0.00000 -0.00183 -0.00184 2.06326 A28 2.09626 0.00047 0.00000 0.00146 0.00145 2.09771 A29 2.12487 -0.00103 0.00000 0.00137 0.00136 2.12623 A30 2.06111 0.00057 0.00000 -0.00249 -0.00249 2.05861 A31 2.09640 0.00023 0.00000 0.00130 0.00129 2.09769 A32 2.10746 -0.00105 0.00000 -0.00328 -0.00329 2.10417 A33 2.07832 0.00081 0.00000 0.00167 0.00167 2.07999 A34 2.09855 -0.00039 0.00000 0.00088 0.00085 2.09940 A35 2.04857 0.00001 0.00000 -0.00055 -0.00056 2.04801 A36 2.13357 0.00040 0.00000 0.00069 0.00062 2.13419 A37 2.05632 0.00055 0.00000 -0.00169 -0.00168 2.05464 A38 2.04720 -0.00053 0.00000 0.00200 0.00195 2.04915 A39 2.17963 -0.00002 0.00000 -0.00036 -0.00033 2.17930 A40 2.09517 -0.00019 0.00000 0.00118 0.00117 2.09635 A41 2.11550 0.00048 0.00000 -0.00002 -0.00002 2.11548 A42 2.07240 -0.00029 0.00000 -0.00120 -0.00120 2.07120 A43 2.15701 -0.00079 0.00000 0.00130 0.00130 2.15831 A44 2.03340 0.00156 0.00000 0.00417 0.00417 2.03757 A45 2.09276 -0.00077 0.00000 -0.00548 -0.00548 2.08729 A46 1.93267 0.00035 0.00000 0.00118 0.00113 1.93380 A47 1.91665 -0.00001 0.00000 0.00021 0.00021 1.91686 A48 1.93339 -0.00022 0.00000 -0.00039 -0.00037 1.93302 A49 1.92312 -0.00025 0.00000 0.00001 0.00002 1.92314 A50 1.89087 0.00009 0.00000 -0.00072 -0.00071 1.89017 A51 1.86590 0.00003 0.00000 -0.00035 -0.00036 1.86554 A52 1.90509 0.00043 0.00000 -0.00001 -0.00005 1.90505 A53 1.96451 0.00029 0.00000 0.00153 0.00153 1.96604 A54 1.96037 -0.00036 0.00000 -0.00061 -0.00059 1.95978 A55 1.86344 -0.00055 0.00000 -0.00049 -0.00047 1.86297 A56 1.84856 0.00011 0.00000 -0.00144 -0.00144 1.84712 A57 1.91563 0.00006 0.00000 0.00083 0.00082 1.91645 A58 1.99825 -0.00032 0.00000 -0.00369 -0.00373 1.99452 A59 1.91028 0.00026 0.00000 -0.00007 -0.00005 1.91023 A60 1.91111 -0.00004 0.00000 0.00075 0.00075 1.91187 A61 1.90762 -0.00031 0.00000 0.00196 0.00196 1.90958 A62 1.89425 0.00053 0.00000 0.00105 0.00106 1.89531 A63 1.83522 -0.00010 0.00000 0.00035 0.00034 1.83556 A64 2.11780 -0.00034 0.00000 -0.00166 -0.00168 2.11612 A65 2.16190 0.00105 0.00000 -0.00033 -0.00031 2.16158 A66 2.00312 -0.00069 0.00000 0.00196 0.00197 2.00509 D1 -3.11790 0.00029 0.00000 -0.01682 -0.01682 -3.13472 D2 1.09604 -0.00052 0.00000 -0.01739 -0.01739 1.07865 D3 -1.02319 -0.00041 0.00000 -0.01935 -0.01935 -1.04254 D4 1.26409 0.00152 0.00000 0.03999 0.04009 1.30418 D5 -1.00112 0.00222 0.00000 0.02979 0.02964 -0.97148 D6 -3.07548 -0.00065 0.00000 0.03467 0.03471 -3.04077 D7 1.68894 -0.00012 0.00000 0.06270 0.06272 1.75166 D8 -2.36380 -0.00124 0.00000 0.09052 0.09047 -2.27333 D9 -0.09221 0.00121 0.00000 0.07768 0.07771 -0.01450 D10 2.51556 0.00065 0.00000 0.34716 0.34716 2.86272 D11 -1.89640 0.00129 0.00000 0.34740 0.34741 -1.54898 D12 0.42023 0.00156 0.00000 0.33318 0.33317 0.75340 D13 -1.21653 0.00090 0.00000 -0.04448 -0.04445 -1.26098 D14 -3.10754 0.00212 0.00000 -0.05378 -0.05381 3.12184 D15 0.72083 -0.00193 0.00000 -0.04835 -0.04836 0.67248 D16 0.93341 0.00066 0.00000 0.16254 0.16253 1.09594 D17 3.00987 0.00025 0.00000 0.15108 0.15108 -3.12223 D18 -1.18557 0.00033 0.00000 0.15440 0.15440 -1.03117 D19 1.08900 -0.00019 0.00000 0.01028 0.01026 1.09926 D20 -2.00498 -0.00025 0.00000 0.00175 0.00173 -2.00326 D21 3.12886 -0.00022 0.00000 0.01958 0.01960 -3.13472 D22 0.03488 -0.00028 0.00000 0.01106 0.01106 0.04594 D23 -1.01994 0.00054 0.00000 0.01588 0.01589 -1.00405 D24 2.16927 0.00047 0.00000 0.00735 0.00735 2.17662 D25 -3.04139 0.00017 0.00000 -0.01435 -0.01435 -3.05574 D26 0.05158 -0.00000 0.00000 -0.02172 -0.02170 0.02988 D27 0.05430 0.00019 0.00000 -0.00604 -0.00604 0.04827 D28 -3.13590 0.00002 0.00000 -0.01340 -0.01339 3.13389 D29 3.08523 0.00006 0.00000 0.00804 0.00803 3.09327 D30 -0.05115 0.00010 0.00000 0.00918 0.00918 -0.04196 D31 -0.00967 -0.00001 0.00000 -0.00042 -0.00042 -0.01009 D32 3.13713 0.00004 0.00000 0.00072 0.00073 3.13786 D33 -0.06521 -0.00036 0.00000 0.01098 0.01099 -0.05422 D34 3.00212 -0.00009 0.00000 0.02615 0.02615 3.02826 D35 3.12419 -0.00014 0.00000 0.01836 0.01838 -3.14061 D36 -0.09167 0.00013 0.00000 0.03353 0.03354 -0.05813 D37 0.02788 0.00036 0.00000 -0.00929 -0.00928 0.01859 D38 -3.10541 0.00038 0.00000 -0.00371 -0.00371 -3.10912 D39 -3.03573 0.00010 0.00000 -0.02516 -0.02516 -3.06089 D40 0.11417 0.00012 0.00000 -0.01958 -0.01959 0.09458 D41 -3.06424 -0.00062 0.00000 -0.01327 -0.01327 -3.07752 D42 0.04652 -0.00003 0.00000 -0.01423 -0.01424 0.03229 D43 0.00148 -0.00039 0.00000 0.00224 0.00222 0.00370 D44 3.11225 0.00020 0.00000 0.00127 0.00126 3.11350 D45 0.01622 -0.00021 0.00000 0.00295 0.00295 0.01917 D46 3.14139 -0.00018 0.00000 0.00022 0.00021 -3.14158 D47 -3.13438 -0.00023 0.00000 -0.00308 -0.00307 -3.13744 D48 -0.00921 -0.00020 0.00000 -0.00581 -0.00580 -0.01501 D49 -0.60741 0.00019 0.00000 0.01899 0.01899 -0.58842 D50 1.52034 0.00009 0.00000 0.01991 0.01990 1.54024 D51 -2.70577 -0.00002 0.00000 0.01937 0.01937 -2.68640 D52 2.54314 0.00020 0.00000 0.02500 0.02500 2.56815 D53 -1.61229 0.00011 0.00000 0.02593 0.02592 -1.58637 D54 0.44478 0.00000 0.00000 0.02539 0.02539 0.47017 D55 -0.02738 0.00003 0.00000 0.00200 0.00200 -0.02539 D56 3.10883 -0.00001 0.00000 0.00085 0.00085 3.10967 D57 3.13023 -0.00001 0.00000 0.00465 0.00465 3.13488 D58 -0.01675 -0.00005 0.00000 0.00350 0.00350 -0.01325 D59 0.95898 0.00030 0.00000 -0.00290 -0.00292 0.95606 D60 3.02471 0.00008 0.00000 -0.00257 -0.00259 3.02212 D61 -1.08574 0.00010 0.00000 -0.00075 -0.00075 -1.08650 D62 -1.16497 0.00025 0.00000 -0.00395 -0.00396 -1.16892 D63 0.90076 0.00003 0.00000 -0.00362 -0.00362 0.89714 D64 3.07349 0.00005 0.00000 -0.00180 -0.00179 3.07170 D65 3.08253 0.00030 0.00000 -0.00312 -0.00313 3.07940 D66 -1.13493 0.00008 0.00000 -0.00279 -0.00280 -1.13773 D67 1.03781 0.00011 0.00000 -0.00096 -0.00096 1.03684 D68 -0.87206 -0.00012 0.00000 -0.01317 -0.01317 -0.88523 D69 -3.02047 0.00031 0.00000 -0.01304 -0.01304 -3.03350 D70 1.25949 0.00031 0.00000 -0.01383 -0.01384 1.24565 D71 -3.00003 -0.00039 0.00000 -0.01471 -0.01471 -3.01473 D72 1.13476 0.00005 0.00000 -0.01458 -0.01457 1.12018 D73 -0.86848 0.00004 0.00000 -0.01537 -0.01538 -0.88385 D74 1.24221 -0.00025 0.00000 -0.01473 -0.01473 1.22747 D75 -0.90620 0.00019 0.00000 -0.01460 -0.01460 -0.92080 D76 -2.90943 0.00018 0.00000 -0.01539 -0.01540 -2.92483 D77 0.39669 0.00028 0.00000 0.01356 0.01355 0.41024 D78 -2.71671 -0.00028 0.00000 0.01448 0.01446 -2.70225 D79 2.54653 0.00016 0.00000 0.01235 0.01234 2.55887 D80 -0.56687 -0.00041 0.00000 0.01326 0.01325 -0.55362 D81 -1.74402 0.00016 0.00000 0.01435 0.01434 -1.72967 D82 1.42577 -0.00041 0.00000 0.01526 0.01526 1.44102 Item Value Threshold Converged? Maximum Force 0.009005 0.000450 NO RMS Force 0.001293 0.000300 NO Maximum Displacement 1.058149 0.001800 NO RMS Displacement 0.174081 0.001200 NO Predicted change in Energy=-1.138833D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.208737 0.715621 0.152834 2 1 0 0.843736 1.201865 1.046952 3 1 0 0.441719 0.057820 -0.232700 4 1 0 1.460544 1.454611 -0.594649 5 8 0 2.354808 -0.030058 0.530618 6 15 0 3.129278 -0.862083 -0.602191 7 7 0 3.919561 0.253918 -1.444299 8 8 0 2.323005 -1.809808 -1.345999 9 8 0 4.166886 -1.582898 0.410828 10 6 0 4.882789 -2.718592 -0.060924 11 1 0 5.523644 -2.454241 -0.889889 12 1 0 5.497307 -3.058196 0.760693 13 1 0 4.191968 -3.489798 -0.360580 14 16 0 5.358592 0.739446 -1.456133 15 6 0 5.542813 1.688823 0.104618 16 8 0 5.592948 1.767463 -2.429219 17 8 0 6.356823 -0.281282 -1.292231 18 6 0 5.400979 1.065484 1.305139 19 6 0 5.440633 1.836386 2.539492 20 6 0 5.701686 3.281061 2.502375 21 6 0 5.876806 3.853059 1.301293 22 6 0 5.783168 3.062022 0.105747 23 1 0 5.207215 0.007508 1.353103 24 1 0 6.070961 4.905616 1.209006 25 1 0 5.895839 3.535207 -0.855368 26 6 0 5.770923 4.006890 3.819622 27 6 0 4.810941 3.391452 4.826628 28 7 0 5.102228 1.901155 4.948509 29 6 0 5.165044 1.193936 3.669332 30 1 0 6.788176 3.977409 4.204172 31 1 0 5.511400 5.050460 3.696613 32 1 0 4.919907 3.811443 5.815146 33 1 0 4.401969 1.467682 5.538952 34 1 0 4.945786 0.143393 3.722295 35 1 0 3.781438 3.465417 4.509111 36 1 0 5.982743 1.765808 5.437102 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081252 0.000000 3 H 1.081505 1.762942 0.000000 4 H 1.080853 1.771775 1.766362 0.000000 5 O 1.418534 2.016823 2.061623 2.066441 0.000000 6 P 2.597632 3.493316 2.864562 2.855135 1.604782 7 N 3.180027 4.070090 3.688063 2.865368 2.535624 8 O 3.141000 4.121241 2.875187 3.459016 2.586545 9 O 3.755049 4.382109 4.121037 4.190671 2.389411 10 C 5.033704 5.736840 5.240331 5.423306 3.737489 11 H 5.454697 6.246600 5.706865 5.645801 4.235094 12 H 5.744826 6.315520 6.021242 6.204662 4.370109 13 H 5.181584 5.933254 5.163943 5.653551 4.017361 14 S 4.450914 5.182972 5.112439 4.055662 3.682666 15 C 4.442260 4.817308 5.366108 4.148344 3.646835 16 O 5.195640 5.912587 5.855146 4.532140 4.741020 17 O 5.439193 6.169735 6.018808 5.241516 4.404771 18 C 4.361778 4.566588 5.289101 4.391770 3.328551 19 C 4.986101 4.874604 5.986442 5.080325 4.128135 20 C 5.682290 5.480967 6.748123 5.560105 5.104206 21 C 5.740500 5.694323 6.804200 5.371268 5.298773 22 C 5.141327 5.361348 6.137659 4.664698 4.636284 23 H 4.234371 4.534332 5.022674 4.463786 2.968858 24 H 6.504827 6.408425 7.567562 6.034779 6.215374 25 H 5.561965 5.881076 6.498257 4.905985 5.212577 26 C 6.715008 6.311342 7.772829 6.676772 6.227706 27 C 6.479221 5.900760 7.469940 6.660838 6.016230 28 N 6.289934 5.817724 7.208548 6.647396 5.549384 29 C 5.314783 5.054765 6.231084 5.654451 4.387153 30 H 7.627762 7.280664 8.679086 7.601110 7.014951 31 H 7.061311 6.604504 8.128199 6.910463 6.767515 32 H 7.444372 6.794169 8.409535 7.655542 7.018767 33 H 6.306552 5.736702 7.140256 6.802442 5.614045 34 H 5.199427 5.010453 5.994658 5.701072 4.114615 35 H 5.758239 5.073491 6.726828 5.956363 5.484708 36 H 7.198439 6.782392 8.109674 7.545141 6.360867 6 7 8 9 10 6 P 0.000000 7 N 1.605973 0.000000 8 O 1.449658 2.611057 0.000000 9 O 1.619386 2.622319 2.556917 0.000000 10 C 2.610440 3.417214 3.004963 1.422979 0.000000 11 H 2.889763 3.196026 3.296577 2.071689 1.080628 12 H 3.505414 4.280347 4.009092 2.017159 1.080749 13 H 2.844745 3.906925 2.699341 2.057175 1.077862 14 S 2.874709 1.518778 3.965553 3.209203 3.759125 15 C 3.582158 2.663277 4.971104 3.562457 4.459635 16 O 4.040076 2.461932 4.966161 4.617839 5.122288 17 O 3.351198 2.499962 4.314043 3.064382 3.103123 18 C 3.537520 3.226863 4.976923 3.055602 4.056338 19 C 4.742812 4.548456 6.173441 4.224351 5.274578 20 C 5.781111 5.283540 7.220970 5.512556 6.575479 21 C 5.779682 4.931825 7.190668 5.767701 6.784563 22 C 4.789876 3.709599 6.149392 4.927548 5.852688 23 H 2.982815 3.089373 4.348155 2.121216 3.088098 24 H 6.723115 5.771208 8.103834 6.809067 7.820039 25 H 5.201357 3.875483 6.447871 5.548650 6.384936 26 C 7.087849 6.724671 8.509157 6.740811 7.815339 27 C 7.098776 7.068465 8.446553 6.682683 7.824702 28 N 6.506788 6.706719 7.817682 5.796899 6.817964 29 C 5.159212 5.346408 6.500247 4.396018 5.413165 30 H 7.740113 7.348372 9.177910 7.223409 8.164434 31 H 7.688457 7.209004 9.091593 7.523665 8.652884 32 H 8.138206 8.145932 9.467014 7.672849 8.784699 33 H 6.690380 7.104346 7.903580 5.971512 7.008188 34 H 4.797068 5.268685 6.031714 3.814785 4.744226 35 H 6.728891 6.765788 8.014820 6.513830 7.767893 36 H 7.177822 7.341403 8.496421 6.306711 7.179696 11 12 13 14 15 11 H 0.000000 12 H 1.757804 0.000000 13 H 1.768024 1.774103 0.000000 14 S 3.247693 4.399505 4.521919 0.000000 15 C 4.260797 4.792359 5.372086 1.836083 0.000000 16 O 4.494121 5.785471 5.820722 1.434795 2.535553 17 O 2.361740 3.558725 3.981099 1.437085 2.548552 18 C 4.149898 4.160582 4.998692 2.780777 1.360117 19 C 5.493361 5.208096 6.191754 4.144276 2.441480 20 C 6.665796 6.577340 7.504684 4.716705 2.882654 21 C 6.686406 6.942745 7.714794 4.191244 2.495495 22 C 5.611399 6.161797 6.758382 2.830918 1.394076 23 H 3.345347 3.135865 4.024747 2.906967 2.120887 24 H 7.672835 7.997022 8.745123 4.996740 3.441855 25 H 6.001100 6.800253 7.245597 2.909610 2.110766 26 C 7.999178 7.703723 8.727400 6.219309 4.384828 27 C 8.207231 7.655121 8.639552 6.841501 5.072667 28 N 7.296160 6.503003 7.620851 6.514195 4.868519 29 C 5.850152 5.162480 6.254952 5.149215 3.618675 30 H 8.301483 7.938743 9.128880 6.675865 4.857458 31 H 8.795264 8.623811 9.546608 6.720043 4.919757 32 H 9.196781 8.548264 9.590495 7.905764 6.124022 33 H 7.613779 6.671963 7.708773 7.097653 5.557195 34 H 5.324834 4.396070 5.517082 5.228939 3.978992 35 H 8.199197 7.717018 8.500438 6.745552 5.065401 36 H 7.619081 6.736131 8.027539 6.997119 5.351154 16 17 18 19 20 16 O 0.000000 17 O 2.464467 0.000000 18 C 3.804610 3.077945 0.000000 19 C 4.971523 4.472809 1.455847 0.000000 20 C 5.159789 5.245810 2.536253 1.468541 0.000000 21 C 4.283341 4.904035 2.827896 2.406315 1.341807 22 C 2.852739 3.668938 2.360249 2.746385 2.407996 23 H 4.189534 2.898757 1.076642 2.192440 3.504493 24 H 4.828373 5.765571 3.899324 3.404068 2.109110 25 H 2.386141 3.868971 3.318464 3.823386 3.372940 26 C 6.640386 6.697965 3.887332 2.541439 1.505577 27 C 7.476375 7.301997 4.261356 2.836500 2.491538 28 N 7.395239 6.729330 3.749899 2.433532 2.871770 29 C 6.140388 5.311658 2.379406 1.328619 2.450686 30 H 7.093259 6.966561 4.336821 3.028368 2.135761 31 H 6.950578 7.350563 4.648803 3.416754 2.143172 32 H 8.520586 8.326460 5.302064 3.860300 3.444842 33 H 8.062261 7.317472 4.368634 3.195548 3.768078 34 H 6.395119 5.226552 2.626803 2.123704 3.450296 35 H 7.369195 7.370613 4.318336 3.047306 2.783582 36 H 7.875973 7.043752 4.231078 2.948730 3.314756 21 22 23 24 25 21 C 0.000000 22 C 1.436606 0.000000 23 H 3.903754 3.349280 0.000000 24 H 1.074285 2.167681 4.975769 0.000000 25 H 2.180041 1.077190 4.218555 2.484015 0.000000 26 C 2.525244 3.832205 4.732498 2.777237 4.700385 27 C 3.711756 4.831197 4.865540 4.119165 5.786427 28 N 4.208573 5.026295 4.064956 4.893783 6.081524 29 C 3.631136 4.070745 2.602749 4.544277 5.146700 30 H 3.045122 4.317993 5.136939 3.216673 5.156623 31 H 2.702748 4.113643 5.569194 2.553874 4.812932 32 H 4.614353 5.822722 5.870459 4.872233 6.747185 33 H 5.081626 5.828324 4.505758 5.775236 6.884304 34 H 4.526551 4.722184 2.387442 5.501036 5.775984 35 H 3.851094 4.853789 4.893910 4.266940 5.766558 36 H 4.633870 5.490296 4.513547 5.267159 6.537086 26 27 28 29 30 26 C 0.000000 27 C 1.521311 0.000000 28 N 2.481060 1.523381 0.000000 29 C 2.881386 2.508745 1.463010 0.000000 30 H 1.087912 2.154125 2.776201 3.266242 0.000000 31 H 1.082369 2.126002 3.413618 3.872142 1.743334 32 H 2.178197 1.079552 2.105588 3.393516 2.472491 33 H 3.358230 2.091784 1.013353 2.037818 3.711382 34 H 3.951826 3.433310 2.148907 1.074485 4.280921 35 H 2.174083 1.079891 2.093914 2.789126 3.065224 36 H 2.771923 2.094878 1.016045 2.029946 2.657069 31 32 33 34 35 31 H 0.000000 32 H 2.524522 0.000000 33 H 4.178678 2.416146 0.000000 34 H 4.939624 4.223184 2.312946 0.000000 35 H 2.482999 1.766797 2.331647 3.607025 0.000000 36 H 3.747053 2.336057 1.611862 2.578385 2.931822 36 36 H 0.000000 Stoichiometry C11H16N2O5PS(1+) Framework group C1[X(C11H16N2O5PS)] Deg. of freedom 102 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 1.386025 -1.816857 -2.560202 2 1 0 0.515937 -2.353413 -2.912567 3 1 0 2.276617 -2.370420 -2.824906 4 1 0 1.423513 -0.834877 -3.010262 5 8 0 1.265016 -1.720809 -1.150106 6 15 0 2.419026 -0.957505 -0.337115 7 7 0 2.155528 0.597653 -0.639114 8 8 0 3.764863 -1.456136 -0.541070 9 8 0 1.837637 -1.309086 1.132847 10 6 0 2.700910 -1.141314 2.251544 11 1 0 2.989662 -0.106155 2.364793 12 1 0 2.137806 -1.443822 3.122992 13 1 0 3.577401 -1.757694 2.134815 14 16 0 1.492290 1.722101 0.137043 15 6 0 -0.301653 1.335906 0.075230 16 8 0 1.524823 2.976092 -0.559437 17 8 0 1.738014 1.724726 1.552962 18 6 0 -0.776288 0.197257 0.648047 19 6 0 -2.179852 -0.162903 0.507396 20 6 0 -3.107571 0.732989 -0.194975 21 6 0 -2.609621 1.866912 -0.711416 22 6 0 -1.208578 2.160159 -0.589256 23 1 0 -0.111705 -0.473291 1.165592 24 1 0 -3.237954 2.562497 -1.236247 25 1 0 -0.812484 3.058432 -1.032598 26 6 0 -4.552887 0.317208 -0.265333 27 6 0 -4.675702 -1.196318 -0.357773 28 7 0 -3.926566 -1.830589 0.807210 29 6 0 -2.555346 -1.348714 0.974392 30 1 0 -5.085492 0.684372 0.609353 31 1 0 -5.034976 0.750836 -1.131981 32 1 0 -5.698521 -1.535195 -0.291161 33 1 0 -3.918277 -2.837653 0.694787 34 1 0 -1.892432 -2.034229 1.469502 35 1 0 -4.217188 -1.590527 -1.252495 36 1 0 -4.436130 -1.663582 1.670228 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4642206 0.2079683 0.1779670 Standard basis: 6-31G(d) (6D, 7F) There are 340 symmetry adapted cartesian basis functions of A symmetry. There are 340 symmetry adapted basis functions of A symmetry. 340 basis functions, 672 primitive gaussians, 340 cartesian basis functions 83 alpha electrons 83 beta electrons nuclear repulsion energy 2075.2480805186 Hartrees. NAtoms= 36 NActive= 36 NUniq= 36 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= 340 RedAO= T EigKep= 3.89D-04 NBF= 340 NBsUse= 340 1.00D-06 EigRej= -1.00D+00 NBFU= 340 Initial guess from the checkpoint file: "gau.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999349 0.035084 0.008308 -0.001245 Ang= 4.13 deg. ExpMin= 9.98D-02 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 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) = -1646.91639012 A.U. after 15 cycles NFock= 15 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 -0.002899252 -0.002766736 0.000802695 2 1 0.000110060 0.000614991 -0.000248538 3 1 0.000900893 0.000202288 -0.000095028 4 1 0.000687321 0.000964678 -0.000429899 5 8 0.000153024 0.001380253 -0.000390382 6 15 0.004958844 -0.014701401 0.009956278 7 7 0.002949424 0.008944906 -0.005111142 8 8 -0.002850129 0.004510996 -0.000041962 9 8 -0.003089298 0.009168367 -0.003750888 10 6 0.004139727 -0.006120799 -0.003208481 11 1 -0.001882102 0.000223326 0.001759083 12 1 -0.001162070 -0.001052099 0.000647390 13 1 -0.000972201 -0.001049572 0.001438779 14 16 0.001223694 0.000715237 -0.002092302 15 6 -0.003072687 -0.003737681 0.000725242 16 8 -0.000285541 -0.001007359 0.002666388 17 8 0.001183491 0.003112408 0.000634327 18 6 0.000328560 0.001613689 -0.000594282 19 6 0.000207096 0.002591676 -0.000079086 20 6 0.000195542 -0.002513081 -0.001358448 21 6 -0.000330253 0.001327568 0.000940269 22 6 0.000375029 -0.001057281 -0.003075135 23 1 0.000011817 -0.000603560 -0.000673500 24 1 -0.000078011 -0.000147306 -0.000368388 25 1 0.000009845 0.000451716 0.000415700 26 6 0.000110585 0.000222857 0.000364947 27 6 0.000393886 -0.000911992 0.000258270 28 7 0.001718021 0.000891550 0.000313731 29 6 -0.003144829 -0.000960300 -0.000494665 30 1 -0.000056953 -0.000169101 -0.000102441 31 1 0.000201667 0.000015655 0.000010139 32 1 -0.000146660 -0.000177725 0.000109867 33 1 -0.000266616 -0.000302508 -0.000409287 34 1 0.000902269 0.000215961 0.001008267 35 1 -0.000198032 0.000056275 -0.000089149 36 1 -0.000326160 0.000054103 0.000561631 ------------------------------------------------------------------- Cartesian Forces: Max 0.014701401 RMS 0.002709641 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010307951 RMS 0.001861640 Search for a local minimum. Step number 25 out of a maximum of 195 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 22 23 25 24 DE= 6.26D-04 DEPred=-1.14D-03 R=-5.50D-01 Trust test=-5.50D-01 RLast= 6.86D-01 DXMaxT set to 1.22D+00 ITU= -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 0 0 0 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00172 0.00258 0.00303 0.00417 0.00655 Eigenvalues --- 0.00813 0.00889 0.01114 0.01223 0.01302 Eigenvalues --- 0.01479 0.01545 0.01684 0.01846 0.01946 Eigenvalues --- 0.02112 0.02186 0.02419 0.03413 0.03740 Eigenvalues --- 0.04211 0.04593 0.05188 0.05793 0.06135 Eigenvalues --- 0.07785 0.07993 0.09070 0.09743 0.09772 Eigenvalues --- 0.09802 0.10108 0.10178 0.10334 0.10791 Eigenvalues --- 0.12129 0.12280 0.13731 0.14043 0.15320 Eigenvalues --- 0.15519 0.15867 0.15938 0.15993 0.15998 Eigenvalues --- 0.16027 0.16042 0.16199 0.16309 0.16726 Eigenvalues --- 0.17361 0.18336 0.19160 0.19883 0.20287 Eigenvalues --- 0.21725 0.22071 0.22541 0.23169 0.23429 Eigenvalues --- 0.23799 0.24056 0.24742 0.25479 0.26643 Eigenvalues --- 0.27447 0.27830 0.30733 0.31753 0.32483 Eigenvalues --- 0.33243 0.33434 0.33580 0.33679 0.33696 Eigenvalues --- 0.33721 0.33997 0.34176 0.34366 0.34735 Eigenvalues --- 0.34788 0.34870 0.35070 0.35280 0.35689 Eigenvalues --- 0.37281 0.37540 0.37765 0.37971 0.40155 Eigenvalues --- 0.41847 0.42984 0.45837 0.47950 0.50470 Eigenvalues --- 0.52614 0.54638 0.57534 0.58714 0.66095 Eigenvalues --- 0.72516 1.26773 RFO step: Lambda=-2.03618247D-03 EMin= 1.72398142D-03 Quartic linear search produced a step of -0.48379. Iteration 1 RMS(Cart)= 0.13973621 RMS(Int)= 0.00551037 Iteration 2 RMS(Cart)= 0.01169454 RMS(Int)= 0.00003828 Iteration 3 RMS(Cart)= 0.00005184 RMS(Int)= 0.00002907 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002907 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04327 0.00003 0.00028 0.00115 0.00143 2.04470 R2 2.04375 -0.00073 0.00019 -0.00319 -0.00300 2.04075 R3 2.04252 0.00112 0.00048 0.00045 0.00093 2.04344 R4 2.68064 0.00044 0.00029 -0.00066 -0.00037 2.68027 R5 3.03260 0.00046 0.00798 -0.00205 0.00592 3.03852 R6 3.03485 0.01031 -0.00321 0.01061 0.00740 3.04225 R7 2.73946 -0.00134 -0.00012 -0.00043 -0.00055 2.73891 R8 3.06020 -0.00437 -0.00431 -0.00610 -0.01041 3.04979 R9 2.87007 -0.00108 0.00168 -0.00780 -0.00612 2.86396 R10 2.68904 0.00624 0.00263 -0.00370 -0.00107 2.68797 R11 2.04209 -0.00241 -0.00165 -0.00196 -0.00361 2.03848 R12 2.04232 0.00016 -0.00042 0.00036 -0.00005 2.04227 R13 2.03686 0.00097 0.00139 0.00094 0.00233 2.03919 R14 3.46969 -0.00410 -0.00134 -0.01477 -0.01611 3.45358 R15 2.71137 -0.00258 0.00033 -0.00453 -0.00420 2.70717 R16 2.71570 -0.00132 -0.00241 0.00185 -0.00056 2.71514 R17 2.57025 -0.00168 -0.00065 -0.00012 -0.00077 2.56948 R18 2.63442 -0.00036 0.00033 -0.00468 -0.00438 2.63004 R19 2.75115 -0.00015 0.00049 -0.00238 -0.00187 2.74929 R20 2.03456 0.00056 -0.00086 0.00293 0.00206 2.03662 R21 2.77514 -0.00145 -0.00023 -0.00116 -0.00133 2.77381 R22 2.51073 0.00133 -0.00196 0.01460 0.01266 2.52338 R23 2.53565 0.00060 0.00075 -0.00409 -0.00334 2.53231 R24 2.84513 0.00075 -0.00030 0.00297 0.00268 2.84781 R25 2.71479 0.00078 0.00004 0.00250 0.00252 2.71731 R26 2.03011 -0.00013 -0.00005 -0.00013 -0.00018 2.02992 R27 2.03559 -0.00017 -0.00009 0.00005 -0.00004 2.03555 R28 2.87486 0.00037 -0.00013 0.00137 0.00123 2.87610 R29 2.05586 -0.00008 0.00014 -0.00077 -0.00063 2.05523 R30 2.04538 -0.00003 -0.00017 0.00042 0.00026 2.04564 R31 2.87877 -0.00091 -0.00139 0.00246 0.00104 2.87981 R32 2.04006 0.00002 0.00010 -0.00032 -0.00022 2.03984 R33 2.04070 0.00022 0.00002 0.00042 0.00044 2.04114 R34 2.76469 -0.00005 0.00062 -0.00168 -0.00107 2.76362 R35 1.91496 0.00008 0.00010 -0.00026 -0.00017 1.91479 R36 1.92005 -0.00002 -0.00005 -0.00002 -0.00007 1.91998 R37 2.03048 -0.00035 -0.00020 -0.00048 -0.00068 2.02980 A1 1.90593 0.00058 -0.00141 0.01110 0.00969 1.91562 A2 1.92096 -0.00046 -0.00011 -0.00642 -0.00654 1.91442 A3 1.86388 0.00068 0.00230 -0.00502 -0.00273 1.86115 A4 1.91192 0.00031 -0.00076 0.00093 0.00017 1.91210 A5 1.92645 -0.00032 0.00011 0.00006 0.00017 1.92662 A6 1.93410 -0.00077 -0.00009 -0.00062 -0.00072 1.93338 A7 2.06514 -0.00170 -0.00731 0.01630 0.00899 2.07413 A8 1.82073 -0.00369 -0.00295 0.00241 -0.00057 1.82016 A9 2.01831 -0.00306 -0.00996 -0.00956 -0.01954 1.99878 A10 1.66938 0.00025 0.00736 -0.00422 0.00313 1.67251 A11 2.04761 -0.00050 0.00347 -0.00358 -0.00020 2.04740 A12 1.89867 0.00602 0.00089 0.00930 0.01014 1.90881 A13 1.96746 0.00120 0.00159 0.00598 0.00752 1.97497 A14 2.33573 0.00247 0.00591 0.01401 0.01992 2.35565 A15 2.06034 0.00287 0.01363 -0.01160 0.00202 2.06236 A16 1.93632 -0.00052 0.00064 0.00288 0.00352 1.93984 A17 1.85962 0.00001 0.00017 -0.00312 -0.00295 1.85666 A18 1.91853 -0.00090 0.00032 -0.00403 -0.00372 1.91480 A19 1.89953 0.00138 0.00423 0.00256 0.00678 1.90632 A20 1.91969 0.00134 -0.00363 0.00357 -0.00006 1.91963 A21 1.92938 -0.00135 -0.00157 -0.00202 -0.00361 1.92577 A22 1.82734 -0.00999 -0.00528 -0.00736 -0.01261 1.81473 A23 1.97045 0.00181 -0.00221 0.00192 -0.00033 1.97012 A24 2.01551 0.00526 0.00318 0.01179 0.01488 2.03039 A25 1.76159 0.00073 -0.00071 0.00181 0.00112 1.76271 A26 1.77278 -0.00001 0.00305 -0.01288 -0.00979 1.76299 A27 2.06326 -0.00082 0.00089 -0.00089 -0.00006 2.06320 A28 2.09771 0.00040 -0.00070 0.00286 0.00216 2.09986 A29 2.12623 -0.00148 -0.00066 -0.00209 -0.00275 2.12347 A30 2.05861 0.00108 0.00121 -0.00047 0.00075 2.05937 A31 2.09769 0.00021 -0.00063 0.00101 0.00039 2.09808 A32 2.10417 -0.00082 0.00159 -0.00813 -0.00662 2.09755 A33 2.07999 0.00061 -0.00081 0.00596 0.00506 2.08505 A34 2.09940 -0.00051 -0.00041 -0.00080 -0.00125 2.09815 A35 2.04801 0.00003 0.00027 0.00054 0.00063 2.04865 A36 2.13419 0.00049 -0.00030 0.00211 0.00174 2.13593 A37 2.05464 0.00072 0.00081 0.00014 0.00095 2.05559 A38 2.04915 -0.00057 -0.00095 0.00016 -0.00079 2.04837 A39 2.17930 -0.00015 0.00016 -0.00054 -0.00049 2.17881 A40 2.09635 -0.00039 -0.00057 0.00051 -0.00004 2.09631 A41 2.11548 0.00058 0.00001 0.00232 0.00232 2.11780 A42 2.07120 -0.00018 0.00058 -0.00286 -0.00229 2.06891 A43 2.15831 -0.00112 -0.00063 -0.00060 -0.00124 2.15707 A44 2.03757 0.00116 -0.00202 0.01186 0.00984 2.04742 A45 2.08729 -0.00004 0.00265 -0.01126 -0.00861 2.07868 A46 1.93380 0.00026 -0.00055 0.00253 0.00201 1.93581 A47 1.91686 -0.00008 -0.00010 -0.00086 -0.00097 1.91589 A48 1.93302 -0.00016 0.00018 0.00027 0.00044 1.93346 A49 1.92314 -0.00010 -0.00001 -0.00147 -0.00148 1.92166 A50 1.89017 0.00005 0.00034 0.00011 0.00044 1.89061 A51 1.86554 0.00002 0.00017 -0.00071 -0.00053 1.86501 A52 1.90505 0.00010 0.00002 0.00141 0.00141 1.90646 A53 1.96604 0.00029 -0.00074 0.00463 0.00389 1.96993 A54 1.95978 -0.00023 0.00029 -0.00328 -0.00298 1.95679 A55 1.86297 -0.00032 0.00023 -0.00179 -0.00156 1.86141 A56 1.84712 0.00017 0.00070 -0.00203 -0.00133 1.84579 A57 1.91645 -0.00002 -0.00040 0.00071 0.00031 1.91676 A58 1.99452 -0.00016 0.00180 -0.00667 -0.00491 1.98961 A59 1.91023 0.00026 0.00002 -0.00207 -0.00206 1.90817 A60 1.91187 -0.00010 -0.00036 0.00444 0.00409 1.91596 A61 1.90958 -0.00037 -0.00095 -0.00264 -0.00361 1.90597 A62 1.89531 0.00044 -0.00051 0.00717 0.00668 1.90199 A63 1.83556 -0.00007 -0.00017 0.00041 0.00025 1.83581 A64 2.11612 -0.00017 0.00082 -0.00359 -0.00277 2.11335 A65 2.16158 0.00100 0.00015 0.00575 0.00586 2.16744 A66 2.00509 -0.00081 -0.00095 -0.00180 -0.00280 2.00229 D1 -3.13472 0.00031 0.00814 -0.05689 -0.04876 3.09971 D2 1.07865 -0.00061 0.00841 -0.06728 -0.05887 1.01978 D3 -1.04254 -0.00027 0.00936 -0.06809 -0.05872 -1.10126 D4 1.30418 -0.00302 -0.01940 0.19957 0.18019 1.48437 D5 -0.97148 0.00305 -0.01434 0.20942 0.19509 -0.77639 D6 -3.04077 0.00264 -0.01679 0.20853 0.19173 -2.84904 D7 1.75166 -0.00044 -0.03034 -0.08048 -0.11083 1.64082 D8 -2.27333 -0.00821 -0.04377 -0.09402 -0.13778 -2.41111 D9 -0.01450 -0.00123 -0.03759 -0.07982 -0.11742 -0.13192 D10 2.86272 -0.00430 -0.16795 0.02705 -0.14093 2.72179 D11 -1.54898 -0.00691 -0.16807 0.02996 -0.13816 -1.68714 D12 0.75340 -0.00137 -0.16118 0.03811 -0.12301 0.63039 D13 -1.26098 -0.00004 0.02150 -0.01614 0.00541 -1.25557 D14 3.12184 0.00370 0.02603 -0.01512 0.01096 3.13281 D15 0.67248 -0.00371 0.02339 -0.03064 -0.00734 0.66514 D16 1.09594 -0.00035 -0.07863 0.11739 0.03876 1.13470 D17 -3.12223 0.00103 -0.07309 0.12017 0.04707 -3.07516 D18 -1.03117 -0.00108 -0.07470 0.11370 0.03902 -0.99215 D19 1.09926 0.00069 -0.00497 0.04727 0.04234 1.14160 D20 -2.00326 0.00078 -0.00083 0.03808 0.03728 -1.96598 D21 -3.13472 -0.00058 -0.00948 0.04748 0.03800 -3.09672 D22 0.04594 -0.00049 -0.00535 0.03829 0.03294 0.07888 D23 -1.00405 -0.00121 -0.00769 0.04259 0.03487 -0.96918 D24 2.17662 -0.00111 -0.00356 0.03340 0.02981 2.20643 D25 -3.05574 0.00015 0.00694 -0.00334 0.00358 -3.05216 D26 0.02988 0.00010 0.01050 -0.02742 -0.01688 0.01300 D27 0.04827 0.00000 0.00292 0.00546 0.00838 0.05665 D28 3.13389 -0.00005 0.00648 -0.01862 -0.01208 3.12181 D29 3.09327 0.00004 -0.00389 0.00533 0.00146 3.09473 D30 -0.04196 -0.00000 -0.00444 0.00671 0.00228 -0.03969 D31 -0.01009 0.00014 0.00020 -0.00374 -0.00352 -0.01362 D32 3.13786 0.00011 -0.00035 -0.00236 -0.00271 3.13515 D33 -0.05422 -0.00026 -0.00532 -0.00514 -0.01045 -0.06467 D34 3.02826 -0.00005 -0.01265 0.02948 0.01681 3.04507 D35 -3.14061 -0.00016 -0.00889 0.01906 0.01023 -3.13038 D36 -0.05813 0.00005 -0.01623 0.05368 0.03749 -0.02064 D37 0.01859 0.00041 0.00449 0.00270 0.00719 0.02578 D38 -3.10912 0.00036 0.00180 0.02106 0.02286 -3.08626 D39 -3.06089 0.00021 0.01217 -0.03361 -0.02143 -3.08232 D40 0.09458 0.00017 0.00948 -0.01525 -0.00576 0.08883 D41 -3.07752 -0.00049 0.00642 -0.04693 -0.04055 -3.11806 D42 0.03229 0.00019 0.00689 -0.03203 -0.02513 0.00715 D43 0.00370 -0.00032 -0.00107 -0.01168 -0.01276 -0.00906 D44 3.11350 0.00036 -0.00061 0.00322 0.00265 3.11615 D45 0.01917 -0.00029 -0.00143 -0.00091 -0.00234 0.01683 D46 -3.14158 -0.00017 -0.00010 -0.00314 -0.00325 3.13836 D47 -3.13744 -0.00025 0.00148 -0.02078 -0.01930 3.12644 D48 -0.01501 -0.00012 0.00281 -0.02301 -0.02021 -0.03521 D49 -0.58842 0.00006 -0.00919 0.02232 0.01313 -0.57529 D50 1.54024 0.00005 -0.00963 0.02158 0.01195 1.55219 D51 -2.68640 -0.00007 -0.00937 0.02033 0.01096 -2.67544 D52 2.56815 0.00001 -0.01210 0.04213 0.03001 2.59816 D53 -1.58637 0.00000 -0.01254 0.04138 0.02883 -1.55754 D54 0.47017 -0.00012 -0.01228 0.04014 0.02784 0.49801 D55 -0.02539 0.00002 -0.00097 0.00145 0.00047 -0.02491 D56 3.10967 0.00007 -0.00041 0.00011 -0.00029 3.10938 D57 3.13488 -0.00011 -0.00225 0.00357 0.00131 3.13618 D58 -0.01325 -0.00006 -0.00169 0.00223 0.00054 -0.01271 D59 0.95606 0.00020 0.00141 -0.00274 -0.00134 0.95472 D60 3.02212 0.00005 0.00125 -0.00117 0.00008 3.02220 D61 -1.08650 0.00007 0.00036 0.00083 0.00119 -1.08530 D62 -1.16892 0.00020 0.00191 -0.00236 -0.00046 -1.16938 D63 0.89714 0.00004 0.00175 -0.00079 0.00096 0.89810 D64 3.07170 0.00007 0.00087 0.00121 0.00207 3.07378 D65 3.07940 0.00020 0.00152 -0.00076 0.00075 3.08015 D66 -1.13773 0.00004 0.00135 0.00081 0.00217 -1.13556 D67 1.03684 0.00007 0.00047 0.00281 0.00328 1.04012 D68 -0.88523 -0.00006 0.00637 -0.02039 -0.01401 -0.89925 D69 -3.03350 0.00033 0.00631 -0.01057 -0.00427 -3.03777 D70 1.24565 0.00033 0.00669 -0.01237 -0.00568 1.23997 D71 -3.01473 -0.00028 0.00712 -0.02569 -0.01857 -3.03331 D72 1.12018 0.00012 0.00705 -0.01587 -0.00882 1.11136 D73 -0.88385 0.00011 0.00744 -0.01767 -0.01023 -0.89409 D74 1.22747 -0.00019 0.00713 -0.02469 -0.01756 1.20991 D75 -0.92080 0.00021 0.00706 -0.01487 -0.00781 -0.92861 D76 -2.92483 0.00021 0.00745 -0.01667 -0.00922 -2.93405 D77 0.41024 0.00031 -0.00656 0.02794 0.02136 0.43160 D78 -2.70225 -0.00035 -0.00700 0.01416 0.00717 -2.69507 D79 2.55887 0.00025 -0.00597 0.01844 0.01246 2.57133 D80 -0.55362 -0.00040 -0.00641 0.00466 -0.00172 -0.55535 D81 -1.72967 0.00021 -0.00694 0.02139 0.01443 -1.71524 D82 1.44102 -0.00044 -0.00738 0.00761 0.00024 1.44127 Item Value Threshold Converged? Maximum Force 0.010308 0.000450 NO RMS Force 0.001862 0.000300 NO Maximum Displacement 0.638373 0.001800 NO RMS Displacement 0.142839 0.001200 NO Predicted change in Energy=-2.027104D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.305338 0.676208 0.288227 2 1 0 1.004430 1.131936 1.222307 3 1 0 0.553732 -0.029917 -0.032245 4 1 0 1.429289 1.440427 -0.466697 5 8 0 2.533264 0.011630 0.537672 6 15 0 3.219681 -0.822385 -0.653395 7 7 0 4.065558 0.276211 -1.471519 8 8 0 2.305499 -1.655520 -1.408921 9 8 0 4.215946 -1.669284 0.292552 10 6 0 4.693736 -2.920794 -0.185665 11 1 0 5.319246 -2.792054 -1.055030 12 1 0 5.280438 -3.348962 0.614591 13 1 0 3.859159 -3.562178 -0.423470 14 16 0 5.500207 0.763780 -1.441113 15 6 0 5.607364 1.723721 0.110337 16 8 0 5.762515 1.783784 -2.412222 17 8 0 6.508165 -0.235071 -1.216000 18 6 0 5.467034 1.103513 1.312196 19 6 0 5.441340 1.883598 2.539967 20 6 0 5.647914 3.336183 2.496674 21 6 0 5.827066 3.906004 1.297125 22 6 0 5.792592 3.103086 0.104734 23 1 0 5.303580 0.039184 1.356842 24 1 0 5.980159 4.964664 1.198727 25 1 0 5.908621 3.582235 -0.852995 26 6 0 5.681452 4.070545 3.812207 27 6 0 4.753333 3.414519 4.824433 28 7 0 5.114147 1.939612 4.954133 29 6 0 5.188113 1.230888 3.677033 30 1 0 6.698762 4.091106 4.196252 31 1 0 5.373017 5.100369 3.685127 32 1 0 4.839989 3.842126 5.811765 33 1 0 4.437093 1.479976 5.551660 34 1 0 5.010290 0.173410 3.739153 35 1 0 3.721852 3.437114 4.504735 36 1 0 6.003082 1.844334 5.436821 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082007 0.000000 3 H 1.079919 1.768313 0.000000 4 H 1.081344 1.768730 1.765576 0.000000 5 O 1.418340 2.015228 2.060359 2.066150 0.000000 6 P 2.607133 3.499281 2.849758 2.891484 1.607915 7 N 3.297805 4.166469 3.807643 3.052045 2.540626 8 O 3.052472 4.047969 2.757990 3.352673 2.573031 9 O 3.738046 4.361779 4.025523 4.244081 2.391020 10 C 4.964296 5.658444 5.051767 5.454891 3.713485 11 H 5.472169 6.261118 5.602287 5.778563 4.261342 12 H 5.666562 6.223504 5.811730 6.240094 4.341251 13 H 4.999243 5.735222 4.853429 5.561672 3.931145 14 S 4.538195 5.238450 5.204083 4.240249 3.644732 15 C 4.431293 4.772178 5.351147 4.227237 3.544568 16 O 5.327811 6.022796 6.007098 4.762332 4.719160 17 O 5.492043 6.172937 6.074426 5.400346 4.351560 18 C 4.307066 4.463599 5.218498 4.425082 3.224764 19 C 4.861547 4.689072 5.845214 5.033188 3.996293 20 C 5.550736 5.295721 6.608839 5.492928 4.958970 21 C 5.647609 5.564069 6.713177 5.341402 5.156748 22 C 5.104787 5.297253 6.105745 4.704187 4.513065 23 H 4.187324 4.437894 4.949283 4.505431 2.889023 24 H 6.408886 6.280783 7.477115 5.992020 6.070472 25 H 5.562157 5.861905 6.511229 4.980058 5.106487 26 C 6.564323 6.100618 7.608358 6.580838 6.091671 27 C 6.321724 5.678008 7.286159 6.553042 5.906326 28 N 6.154177 5.609691 7.038494 6.573641 5.466553 29 C 5.183399 4.851667 6.068432 5.598496 4.288403 30 H 7.484865 7.072937 8.521995 7.519077 6.883219 31 H 6.903488 6.395193 7.960163 6.796014 6.623136 32 H 7.281914 6.566564 8.216883 7.537912 6.914459 33 H 6.177189 5.536028 6.967085 6.728229 5.560637 34 H 5.088061 4.827028 5.841720 5.667281 4.051088 35 H 5.589372 4.844848 6.530044 5.827326 5.374408 36 H 7.066919 6.576941 7.944742 7.478920 6.276950 6 7 8 9 10 6 P 0.000000 7 N 1.609891 0.000000 8 O 1.449366 2.614060 0.000000 9 O 1.613877 2.630497 2.558322 0.000000 10 C 2.606709 3.502695 2.966640 1.422411 0.000000 11 H 2.906730 3.340576 3.240311 2.072163 1.078718 12 H 3.498299 4.355418 3.976507 2.014490 1.080720 13 H 2.822811 3.984249 2.649588 2.055002 1.079094 14 S 2.887424 1.515542 4.007519 3.251880 3.975253 15 C 3.573090 2.640969 4.962834 3.671747 4.742768 16 O 4.043710 2.457104 4.978592 4.650952 5.313464 17 O 3.387564 2.508591 4.440417 3.096283 3.401008 18 C 3.552917 3.224536 5.001204 3.208317 4.363098 19 C 4.738741 4.535250 6.160566 4.378976 5.574061 20 C 5.754384 5.254887 7.165369 5.653617 6.874239 21 C 5.741136 4.893230 7.117209 5.889712 7.077307 22 C 4.754361 3.668574 6.090590 5.029573 6.130167 23 H 3.020925 3.096531 4.417008 2.287908 3.393038 24 H 6.673869 5.725164 8.008108 6.924079 8.108753 25 H 5.164389 3.835263 6.381662 5.635236 6.649110 26 C 7.067014 6.702674 8.452518 6.890669 8.114024 27 C 7.092958 7.068311 8.399517 6.831675 8.077180 28 N 6.531615 6.719780 7.829555 5.963324 7.086453 29 C 5.181048 5.355290 6.519796 4.561888 5.692215 30 H 7.730812 7.321940 9.151088 7.388188 8.508117 31 H 7.651055 7.181430 9.000057 7.660064 8.932162 32 H 8.135192 8.146270 9.422635 7.824754 9.040334 33 H 6.729463 7.135274 7.926205 6.133919 7.235298 34 H 4.846892 5.296621 6.096191 3.988178 5.007844 35 H 6.708338 6.769420 7.931727 6.637914 7.960364 36 H 7.207596 7.344261 8.531429 6.480962 7.485531 11 12 13 14 15 11 H 0.000000 12 H 1.760479 0.000000 13 H 1.767431 1.772870 0.000000 14 S 3.581307 4.603137 4.737357 0.000000 15 C 4.672613 5.108156 5.593022 1.827557 0.000000 16 O 4.793407 5.978217 6.013087 1.432573 2.528039 17 O 2.824465 3.815062 4.326082 1.436788 2.531299 18 C 4.560815 4.510654 5.231297 2.774387 1.359711 19 C 5.899205 5.577871 6.398573 4.135995 2.440538 20 C 7.090691 6.954742 7.701576 4.705873 2.880327 21 C 7.117197 7.307475 7.912449 4.180712 2.493811 22 C 6.026755 6.492394 6.960094 2.819127 1.391757 23 H 3.719311 3.468574 4.269154 2.896939 2.117480 24 H 8.104499 8.363445 8.935167 4.984630 3.439082 25 H 6.404665 7.112659 7.444960 2.907984 2.114909 26 C 8.421190 8.089168 8.917409 6.210066 4.383710 27 C 8.567957 7.984065 8.775782 6.844071 5.080440 28 N 7.651193 6.843120 7.795082 6.513892 4.873626 29 C 6.212381 5.510182 6.446219 5.148885 3.624911 30 H 8.766807 8.378218 9.379655 6.654886 4.846685 31 H 9.206645 8.990437 9.706290 6.715691 4.922986 32 H 9.560068 8.883488 9.729538 7.906727 6.130480 33 H 7.916867 6.957336 7.839612 7.109291 5.571081 34 H 5.645673 4.716246 5.710268 5.236765 3.991023 35 H 8.500892 7.975790 8.561317 6.757393 5.079528 36 H 8.006737 7.123653 8.256500 6.980433 5.342525 16 17 18 19 20 16 O 0.000000 17 O 2.462258 0.000000 18 C 3.797547 3.044262 0.000000 19 C 4.963597 4.442314 1.454859 0.000000 20 C 5.149790 5.222818 2.533875 1.467839 0.000000 21 C 4.274019 4.891645 2.825563 2.404905 1.340041 22 C 2.841923 3.660556 2.358441 2.746068 2.407622 23 H 4.178528 2.854077 1.077732 2.195592 3.505422 24 H 4.817086 5.757338 3.896750 3.403266 2.108792 25 H 2.384735 3.881114 3.320710 3.823077 3.368798 26 C 6.631694 6.671180 3.885783 2.541454 1.506997 27 C 7.486449 7.272261 4.264497 2.834759 2.494970 28 N 7.396475 6.689026 3.753305 2.436881 2.876529 29 C 6.141226 5.275732 2.384634 1.335318 2.457016 30 H 7.062026 6.931421 4.331356 3.032735 2.136060 31 H 6.951914 7.333247 4.649140 3.415213 2.144841 32 H 8.527707 8.294325 5.304650 3.860326 3.449427 33 H 8.079137 7.282304 4.378991 3.200268 3.774192 34 H 6.403012 5.192690 2.638907 2.132743 3.457376 35 H 7.398790 7.346787 4.322460 3.038151 2.784279 36 H 7.852961 6.988494 4.224772 2.951077 3.316054 21 22 23 24 25 21 C 0.000000 22 C 1.437937 0.000000 23 H 3.902551 3.345804 0.000000 24 H 1.074189 2.167367 4.974245 0.000000 25 H 2.175890 1.077169 4.219321 2.475034 0.000000 26 C 2.524661 3.833235 4.735344 2.778300 4.696187 27 C 3.719726 4.842790 4.870303 4.129624 5.796207 28 N 4.212915 5.032954 4.072839 4.899386 6.087047 29 C 3.637096 4.078216 2.610897 4.550870 5.154525 30 H 3.032993 4.305560 5.140705 3.203849 5.135968 31 H 2.708361 4.121213 5.571475 2.563049 4.815200 32 H 4.621728 5.832996 5.875681 4.882642 6.754891 33 H 5.091041 5.843019 4.519202 5.785510 6.899602 34 H 4.534631 4.733286 2.404047 5.509131 5.789207 35 H 3.865300 4.874376 4.894591 4.285212 5.788635 36 H 4.628017 5.482692 4.515982 5.262929 6.526179 26 27 28 29 30 26 C 0.000000 27 C 1.521964 0.000000 28 N 2.483285 1.523929 0.000000 29 C 2.885361 2.504756 1.462444 0.000000 30 H 1.087581 2.153387 2.777465 3.276048 0.000000 31 H 1.082506 2.126997 3.415812 3.873905 1.742831 32 H 2.181391 1.079435 2.104817 3.390698 2.475259 33 H 3.359341 2.090771 1.013265 2.034773 3.710832 34 H 3.955181 3.427630 2.146260 1.074123 4.290480 35 H 2.172754 1.080125 2.093550 2.775327 3.063472 36 H 2.774676 2.098183 1.016008 2.034046 2.659128 31 32 33 34 35 31 H 0.000000 32 H 2.527822 0.000000 33 H 4.179372 2.410339 0.000000 34 H 4.940589 4.217131 2.306697 0.000000 35 H 2.482845 1.767086 2.331954 3.591371 0.000000 36 H 3.750624 2.341910 1.611914 2.580639 2.934236 36 36 H 0.000000 Stoichiometry C11H16N2O5PS(1+) Framework group C1[X(C11H16N2O5PS)] Deg. of freedom 102 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 1.229866 -1.921450 -2.470377 2 1 0 0.322720 -2.455773 -2.720022 3 1 0 2.089085 -2.535341 -2.696446 4 1 0 1.280685 -1.003800 -3.040149 5 8 0 1.170298 -1.647663 -1.079988 6 15 0 2.413825 -0.905003 -0.381783 7 7 0 2.130243 0.660616 -0.627071 8 8 0 3.713953 -1.414136 -0.770514 9 8 0 2.007204 -1.291907 1.131347 10 6 0 3.033655 -1.321930 2.115598 11 1 0 3.448977 -0.339180 2.274790 12 1 0 2.569583 -1.664440 3.029535 13 1 0 3.810654 -2.005711 1.810378 14 16 0 1.461044 1.765041 0.166203 15 6 0 -0.317194 1.351097 0.085674 16 8 0 1.478809 3.026978 -0.511636 17 8 0 1.681510 1.753458 1.585929 18 6 0 -0.785901 0.219711 0.676515 19 6 0 -2.179716 -0.165753 0.517418 20 6 0 -3.108153 0.705080 -0.213476 21 6 0 -2.618761 1.834048 -0.744170 22 6 0 -1.222564 2.149481 -0.607057 23 1 0 -0.112335 -0.433745 1.206431 24 1 0 -3.246452 2.511377 -1.292905 25 1 0 -0.840601 3.046194 -1.065644 26 6 0 -4.552422 0.279520 -0.276930 27 6 0 -4.670949 -1.237508 -0.307787 28 7 0 -3.927324 -1.823504 0.886362 29 6 0 -2.553173 -1.342792 1.025534 30 1 0 -5.091698 0.679280 0.578761 31 1 0 -5.031143 0.676378 -1.163016 32 1 0 -5.691977 -1.580078 -0.234796 33 1 0 -3.921198 -2.834206 0.814601 34 1 0 -1.893450 -2.012446 1.545216 35 1 0 -4.203101 -1.664236 -1.182825 36 1 0 -4.436571 -1.620536 1.741781 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4612588 0.2073740 0.1762001 Standard basis: 6-31G(d) (6D, 7F) There are 340 symmetry adapted cartesian basis functions of A symmetry. There are 340 symmetry adapted basis functions of A symmetry. 340 basis functions, 672 primitive gaussians, 340 cartesian basis functions 83 alpha electrons 83 beta electrons nuclear repulsion energy 2070.2477089418 Hartrees. NAtoms= 36 NActive= 36 NUniq= 36 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= 340 RedAO= T EigKep= 3.92D-04 NBF= 340 NBsUse= 340 1.00D-06 EigRej= -1.00D+00 NBFU= 340 Lowest energy guess from the checkpoint file: "gau.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999470 0.032192 -0.001590 -0.004622 Ang= 3.73 deg. B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999944 -0.002223 -0.009976 -0.002695 Ang= -1.21 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) = -1646.91767811 A.U. after 14 cycles NFock= 14 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 -0.000341949 -0.001643886 0.000672764 2 1 -0.000537196 0.000135665 -0.000517074 3 1 0.000119060 0.000123235 -0.000033090 4 1 0.000371834 0.000812657 -0.000763256 5 8 -0.000718581 0.002166607 0.001460061 6 15 0.005305517 -0.009370866 0.008164307 7 7 -0.002094716 0.001646893 -0.004735947 8 8 -0.001826984 0.003478565 -0.000810045 9 8 -0.002587843 0.009463574 -0.004464055 10 6 0.001431915 -0.005270809 0.000930648 11 1 0.000595330 0.001854958 -0.000548250 12 1 -0.000448446 -0.000354365 -0.000342675 13 1 0.000420026 -0.000381638 0.000432960 14 16 0.004179043 -0.000506657 0.002637362 15 6 -0.001177336 -0.002447156 0.001949466 16 8 0.000057094 0.000562971 -0.000717468 17 8 -0.001185954 -0.000809800 -0.000964331 18 6 -0.004805915 -0.000280248 -0.002781654 19 6 0.000201740 -0.003415635 0.006953955 20 6 0.001331352 -0.002623481 0.001641169 21 6 -0.000705055 0.001454038 -0.001012716 22 6 0.000375105 0.002492053 -0.001100939 23 1 0.001537066 -0.000131476 0.000262948 24 1 0.000244155 -0.000085071 -0.000050126 25 1 -0.000141776 -0.000735137 0.000001829 26 6 -0.000574263 -0.000181295 0.000473792 27 6 0.000284099 -0.000826962 0.000031685 28 7 -0.001139596 0.001475696 -0.000292454 29 6 0.000673471 0.003388269 -0.006598468 30 1 0.000207734 -0.000158527 -0.000228214 31 1 0.000082648 -0.000075447 0.000034374 32 1 0.000090223 0.000235883 -0.000028100 33 1 -0.000112926 -0.000069700 0.000052609 34 1 0.001084525 0.000059844 0.000127504 35 1 -0.000141517 -0.000015778 0.000237307 36 1 -0.000051885 0.000033027 -0.000075879 ------------------------------------------------------------------- Cartesian Forces: Max 0.009463574 RMS 0.002378427 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015190289 RMS 0.001923492 Search for a local minimum. Step number 26 out of a maximum of 195 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 25 24 26 DE= -6.62D-04 DEPred=-2.03D-03 R= 3.26D-01 Trust test= 3.26D-01 RLast= 6.96D-01 DXMaxT set to 1.22D+00 ITU= 0 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 0 0 ITU= 0 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00177 0.00233 0.00302 0.00477 0.00648 Eigenvalues --- 0.00815 0.00855 0.01026 0.01195 0.01238 Eigenvalues --- 0.01482 0.01667 0.01777 0.01888 0.01981 Eigenvalues --- 0.02170 0.02202 0.02427 0.03475 0.03753 Eigenvalues --- 0.04522 0.04604 0.05199 0.05793 0.06142 Eigenvalues --- 0.07790 0.08007 0.09091 0.09736 0.09744 Eigenvalues --- 0.09796 0.10031 0.10206 0.10370 0.10765 Eigenvalues --- 0.12180 0.12424 0.13727 0.14005 0.15291 Eigenvalues --- 0.15575 0.15866 0.15946 0.15985 0.15999 Eigenvalues --- 0.16025 0.16069 0.16223 0.16449 0.16692 Eigenvalues --- 0.16951 0.18316 0.19218 0.19840 0.21010 Eigenvalues --- 0.21973 0.22120 0.22544 0.23213 0.23738 Eigenvalues --- 0.24023 0.24485 0.24859 0.26515 0.27198 Eigenvalues --- 0.27328 0.28699 0.30811 0.31711 0.32456 Eigenvalues --- 0.33245 0.33445 0.33577 0.33590 0.33690 Eigenvalues --- 0.33726 0.33981 0.34170 0.34376 0.34735 Eigenvalues --- 0.34836 0.34888 0.35154 0.35471 0.35853 Eigenvalues --- 0.37277 0.37653 0.37917 0.37971 0.39537 Eigenvalues --- 0.41847 0.42991 0.45623 0.47634 0.50468 Eigenvalues --- 0.51555 0.54484 0.57657 0.58716 0.68531 Eigenvalues --- 0.72736 1.27456 RFO step: Lambda=-1.22348395D-03 EMin= 1.76559437D-03 Quartic linear search produced a step of -0.28250. Iteration 1 RMS(Cart)= 0.10048213 RMS(Int)= 0.00332702 Iteration 2 RMS(Cart)= 0.00520236 RMS(Int)= 0.00002544 Iteration 3 RMS(Cart)= 0.00002771 RMS(Int)= 0.00001842 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001842 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04470 -0.00024 -0.00024 0.00009 -0.00015 2.04455 R2 2.04075 -0.00015 0.00096 -0.00267 -0.00171 2.03904 R3 2.04344 0.00115 0.00002 0.00211 0.00213 2.04557 R4 2.68027 0.00018 0.00027 -0.00123 -0.00096 2.67932 R5 3.03852 0.00191 0.00298 -0.00026 0.00273 3.04125 R6 3.04225 0.00050 -0.00396 0.01321 0.00925 3.05150 R7 2.73891 -0.00042 0.00009 0.00097 0.00105 2.73996 R8 3.04979 -0.00549 0.00043 -0.01099 -0.01057 3.03922 R9 2.86396 -0.00055 0.00271 0.01037 0.01308 2.87704 R10 2.68797 0.00417 0.00184 0.00193 0.00377 2.69173 R11 2.03848 0.00101 0.00006 -0.00012 -0.00007 2.03842 R12 2.04227 -0.00036 -0.00023 -0.00037 -0.00060 2.04167 R13 2.03919 -0.00019 0.00015 -0.00020 -0.00005 2.03914 R14 3.45358 -0.00150 0.00377 -0.00642 -0.00265 3.45093 R15 2.70717 0.00090 0.00138 -0.00138 0.00000 2.70717 R16 2.71514 -0.00042 -0.00125 0.00119 -0.00006 2.71508 R17 2.56948 -0.00133 -0.00016 -0.00104 -0.00121 2.56828 R18 2.63004 0.00137 0.00143 -0.00064 0.00080 2.63084 R19 2.74929 0.00008 0.00082 -0.00172 -0.00092 2.74837 R20 2.03662 -0.00009 -0.00109 0.00131 0.00022 2.03684 R21 2.77381 -0.00046 0.00024 -0.00186 -0.00164 2.77217 R22 2.52338 -0.00700 -0.00472 -0.00085 -0.00559 2.51780 R23 2.53231 0.00243 0.00138 -0.00146 -0.00008 2.53223 R24 2.84781 -0.00010 -0.00093 0.00102 0.00009 2.84790 R25 2.71731 0.00050 -0.00069 0.00250 0.00182 2.71913 R26 2.02992 -0.00004 0.00002 -0.00018 -0.00016 2.02976 R27 2.03555 -0.00034 -0.00004 -0.00056 -0.00060 2.03496 R28 2.87610 -0.00055 -0.00042 0.00055 0.00014 2.87623 R29 2.05523 0.00011 0.00026 -0.00041 -0.00015 2.05508 R30 2.04564 -0.00010 -0.00017 0.00011 -0.00006 2.04558 R31 2.87981 -0.00148 -0.00110 0.00035 -0.00074 2.87907 R32 2.03984 0.00007 0.00012 -0.00016 -0.00004 2.03980 R33 2.04114 0.00006 -0.00011 0.00033 0.00022 2.04136 R34 2.76362 0.00051 0.00066 0.00002 0.00068 2.76430 R35 1.91479 0.00014 0.00010 -0.00003 0.00007 1.91486 R36 1.91998 -0.00008 -0.00001 -0.00024 -0.00025 1.91973 R37 2.02980 -0.00023 0.00008 -0.00077 -0.00070 2.02910 A1 1.91562 -0.00027 -0.00356 0.00892 0.00536 1.92098 A2 1.91442 -0.00025 0.00178 -0.00482 -0.00304 1.91138 A3 1.86115 0.00121 0.00211 -0.00137 0.00075 1.86189 A4 1.91210 0.00000 -0.00049 0.00161 0.00112 1.91322 A5 1.92662 -0.00009 0.00001 -0.00100 -0.00099 1.92563 A6 1.93338 -0.00058 0.00015 -0.00332 -0.00317 1.93020 A7 2.07413 -0.00378 -0.00681 0.00181 -0.00500 2.06913 A8 1.82016 0.00004 -0.00156 0.00689 0.00532 1.82548 A9 1.99878 -0.00231 -0.00030 -0.00296 -0.00327 1.99551 A10 1.67251 0.00170 0.00341 -0.00266 0.00076 1.67327 A11 2.04740 -0.00037 0.00208 -0.00834 -0.00625 2.04115 A12 1.90881 -0.00488 -0.00235 -0.00595 -0.00829 1.90052 A13 1.97497 0.00565 -0.00119 0.01358 0.01238 1.98735 A14 2.35565 -0.01519 -0.00218 -0.03776 -0.03994 2.31571 A15 2.06236 0.00394 0.00739 -0.00201 0.00538 2.06774 A16 1.93984 -0.00279 -0.00062 -0.00693 -0.00755 1.93229 A17 1.85666 0.00078 0.00094 -0.00025 0.00068 1.85735 A18 1.91480 0.00110 0.00124 -0.00128 -0.00005 1.91475 A19 1.90632 0.00053 0.00055 0.00352 0.00407 1.91039 A20 1.91963 0.00094 -0.00210 0.00326 0.00115 1.92078 A21 1.92577 -0.00059 0.00010 0.00159 0.00169 1.92746 A22 1.81473 -0.00941 0.00048 -0.00246 -0.00197 1.81276 A23 1.97012 0.00222 -0.00120 -0.00382 -0.00505 1.96507 A24 2.03039 -0.00032 -0.00235 -0.00289 -0.00524 2.02514 A25 1.76271 0.00438 -0.00073 0.01567 0.01493 1.77764 A26 1.76299 0.00241 0.00455 0.00123 0.00576 1.76876 A27 2.06320 -0.00027 0.00054 -0.00304 -0.00260 2.06060 A28 2.09986 -0.00359 -0.00102 0.00123 0.00022 2.10009 A29 2.12347 0.00221 0.00039 -0.00145 -0.00105 2.12243 A30 2.05937 0.00138 0.00049 0.00024 0.00073 2.06009 A31 2.09808 0.00023 -0.00047 0.00117 0.00066 2.09874 A32 2.09755 0.00007 0.00280 -0.00646 -0.00363 2.09392 A33 2.08505 -0.00023 -0.00190 0.00547 0.00361 2.08866 A34 2.09815 -0.00045 0.00011 -0.00123 -0.00109 2.09706 A35 2.04865 -0.00011 -0.00002 -0.00013 -0.00004 2.04861 A36 2.13593 0.00055 -0.00067 0.00148 0.00086 2.13679 A37 2.05559 0.00063 0.00021 0.00140 0.00160 2.05719 A38 2.04837 -0.00020 -0.00033 -0.00182 -0.00215 2.04622 A39 2.17881 -0.00043 0.00023 0.00048 0.00075 2.17956 A40 2.09631 -0.00038 -0.00032 -0.00031 -0.00064 2.09567 A41 2.11780 0.00027 -0.00065 0.00205 0.00140 2.11920 A42 2.06891 0.00012 0.00099 -0.00178 -0.00079 2.06812 A43 2.15707 -0.00137 -0.00002 -0.00171 -0.00172 2.15535 A44 2.04742 0.00001 -0.00396 0.00850 0.00454 2.05195 A45 2.07868 0.00136 0.00398 -0.00678 -0.00280 2.07587 A46 1.93581 -0.00037 -0.00089 -0.00207 -0.00295 1.93286 A47 1.91589 -0.00025 0.00021 -0.00097 -0.00075 1.91514 A48 1.93346 0.00028 -0.00002 0.00126 0.00123 1.93469 A49 1.92166 0.00052 0.00041 0.00133 0.00173 1.92339 A50 1.89061 -0.00014 0.00008 0.00023 0.00032 1.89092 A51 1.86501 -0.00003 0.00025 0.00034 0.00060 1.86561 A52 1.90646 -0.00096 -0.00039 -0.00033 -0.00070 1.90576 A53 1.96993 0.00012 -0.00153 0.00334 0.00181 1.97174 A54 1.95679 0.00033 0.00101 -0.00192 -0.00092 1.95588 A55 1.86141 0.00054 0.00057 -0.00073 -0.00017 1.86124 A56 1.84579 0.00015 0.00078 -0.00107 -0.00029 1.84550 A57 1.91676 -0.00019 -0.00032 0.00046 0.00015 1.91691 A58 1.98961 0.00030 0.00244 -0.00102 0.00142 1.99104 A59 1.90817 -0.00001 0.00060 -0.00112 -0.00052 1.90765 A60 1.91596 -0.00017 -0.00137 0.00083 -0.00054 1.91542 A61 1.90597 0.00000 0.00047 -0.00137 -0.00089 1.90508 A62 1.90199 -0.00021 -0.00219 0.00255 0.00036 1.90235 A63 1.83581 0.00006 -0.00017 0.00023 0.00006 1.83587 A64 2.11335 0.00052 0.00126 0.00053 0.00175 2.11510 A65 2.16744 -0.00026 -0.00157 0.00247 0.00093 2.16837 A66 2.00229 -0.00026 0.00023 -0.00292 -0.00266 1.99963 D1 3.09971 -0.00004 0.01853 -0.04711 -0.02858 3.07113 D2 1.01978 -0.00038 0.02154 -0.05645 -0.03491 0.98487 D3 -1.10126 0.00006 0.02206 -0.05559 -0.03354 -1.13480 D4 1.48437 0.00099 -0.06223 0.09830 0.03607 1.52044 D5 -0.77639 0.00308 -0.06349 0.10577 0.04227 -0.73412 D6 -2.84904 -0.00360 -0.06397 0.09265 0.02869 -2.82035 D7 1.64082 0.00232 0.01359 -0.04765 -0.03407 1.60676 D8 -2.41111 -0.00100 0.01336 -0.05178 -0.03843 -2.44954 D9 -0.13192 0.00204 0.01122 -0.04556 -0.03431 -0.16623 D10 2.72179 0.00092 -0.05826 0.01589 -0.04236 2.67943 D11 -1.68714 0.00059 -0.05912 0.02099 -0.03810 -1.72524 D12 0.63039 0.00058 -0.05937 0.01582 -0.04358 0.58681 D13 -1.25557 0.00425 0.01103 0.06358 0.07460 -1.18097 D14 3.13281 0.00325 0.01210 0.04827 0.06040 -3.08997 D15 0.66514 0.00119 0.01573 0.06226 0.07798 0.74312 D16 1.13470 0.00028 -0.05687 -0.03406 -0.09092 1.04378 D17 -3.07516 -0.00014 -0.05598 -0.03376 -0.08974 3.11828 D18 -0.99215 0.00020 -0.05464 -0.03271 -0.08736 -1.07951 D19 1.14160 -0.00161 -0.01486 0.09507 0.08019 1.22179 D20 -1.96598 -0.00137 -0.01102 0.09450 0.08347 -1.88251 D21 -3.09672 -0.00079 -0.01627 0.09601 0.07970 -3.01702 D22 0.07888 -0.00055 -0.01243 0.09544 0.08299 0.16187 D23 -0.96918 0.00130 -0.01434 0.09865 0.08435 -0.88483 D24 2.20643 0.00153 -0.01050 0.09809 0.08763 2.29405 D25 -3.05216 -0.00033 0.00304 0.00722 0.01028 -3.04188 D26 0.01300 0.00076 0.01090 0.01014 0.02099 0.03399 D27 0.05665 -0.00053 -0.00066 0.00773 0.00708 0.06373 D28 3.12181 0.00056 0.00719 0.01065 0.01779 3.13960 D29 3.09473 0.00002 -0.00268 -0.00264 -0.00533 3.08940 D30 -0.03969 -0.00007 -0.00324 -0.00402 -0.00726 -0.04695 D31 -0.01362 0.00034 0.00111 -0.00322 -0.00211 -0.01573 D32 3.13515 0.00025 0.00056 -0.00459 -0.00404 3.13111 D33 -0.06467 0.00046 -0.00015 -0.00763 -0.00778 -0.07245 D34 3.04507 0.00030 -0.01214 -0.00378 -0.01589 3.02918 D35 -3.13038 -0.00064 -0.00808 -0.01000 -0.01814 3.13466 D36 -0.02064 -0.00080 -0.02007 -0.00615 -0.02625 -0.04689 D37 0.02578 -0.00007 0.00059 0.00250 0.00309 0.02888 D38 -3.08626 -0.00025 -0.00541 0.00041 -0.00500 -3.09126 D39 -3.08232 0.00011 0.01316 -0.00151 0.01165 -3.07067 D40 0.08883 -0.00007 0.00716 -0.00361 0.00356 0.09238 D41 -3.11806 0.00062 0.01521 0.00733 0.02256 -3.09550 D42 0.00715 0.00080 0.01112 0.01302 0.02415 0.03130 D43 -0.00906 0.00044 0.00298 0.01122 0.01421 0.00515 D44 3.11615 0.00062 -0.00110 0.01690 0.01580 3.13195 D45 0.01683 -0.00017 -0.00017 0.00196 0.00178 0.01861 D46 3.13836 0.00002 0.00086 -0.00032 0.00054 3.13890 D47 3.12644 0.00003 0.00632 0.00418 0.01050 3.13694 D48 -0.03521 0.00023 0.00735 0.00191 0.00926 -0.02596 D49 -0.57529 -0.00030 -0.00907 -0.00458 -0.01365 -0.58894 D50 1.55219 -0.00005 -0.00900 -0.00493 -0.01392 1.53827 D51 -2.67544 -0.00007 -0.00857 -0.00434 -0.01291 -2.68835 D52 2.59816 -0.00052 -0.01554 -0.00686 -0.02238 2.57578 D53 -1.55754 -0.00027 -0.01547 -0.00720 -0.02265 -1.58020 D54 0.49801 -0.00029 -0.01504 -0.00661 -0.02164 0.47637 D55 -0.02491 0.00005 -0.00070 -0.00179 -0.00248 -0.02739 D56 3.10938 0.00014 -0.00016 -0.00033 -0.00050 3.10888 D57 3.13618 -0.00014 -0.00168 0.00038 -0.00130 3.13488 D58 -0.01271 -0.00005 -0.00114 0.00183 0.00068 -0.01202 D59 0.95472 -0.00025 0.00120 0.00626 0.00747 0.96220 D60 3.02220 -0.00013 0.00071 0.00721 0.00793 3.03013 D61 -1.08530 -0.00004 -0.00012 0.00894 0.00881 -1.07649 D62 -1.16938 -0.00005 0.00125 0.00796 0.00921 -1.16017 D63 0.89810 0.00007 0.00075 0.00891 0.00967 0.90776 D64 3.07378 0.00017 -0.00008 0.01063 0.01055 3.08433 D65 3.08015 -0.00022 0.00067 0.00668 0.00736 3.08751 D66 -1.13556 -0.00011 0.00018 0.00763 0.00781 -1.12775 D67 1.04012 -0.00001 -0.00065 0.00935 0.00870 1.04882 D68 -0.89925 0.00020 0.00768 0.00089 0.00857 -0.89068 D69 -3.03777 -0.00000 0.00489 0.00422 0.00912 -3.02865 D70 1.23997 0.00002 0.00551 0.00412 0.00964 1.24961 D71 -3.03331 0.00028 0.00940 -0.00251 0.00689 -3.02641 D72 1.11136 0.00008 0.00661 0.00083 0.00744 1.11880 D73 -0.89409 0.00010 0.00723 0.00073 0.00796 -0.88612 D74 1.20991 0.00018 0.00912 -0.00218 0.00694 1.21685 D75 -0.92861 -0.00003 0.00633 0.00115 0.00749 -0.92112 D76 -2.93405 -0.00001 0.00696 0.00105 0.00801 -2.92604 D77 0.43160 -0.00010 -0.00986 -0.00983 -0.01968 0.41192 D78 -2.69507 -0.00026 -0.00611 -0.01505 -0.02115 -2.71623 D79 2.57133 0.00010 -0.00701 -0.01303 -0.02003 2.55130 D80 -0.55535 -0.00006 -0.00326 -0.01825 -0.02151 -0.57685 D81 -1.71524 0.00007 -0.00813 -0.01212 -0.02024 -1.73548 D82 1.44127 -0.00010 -0.00438 -0.01734 -0.02172 1.41955 Item Value Threshold Converged? Maximum Force 0.015190 0.000450 NO RMS Force 0.001923 0.000300 NO Maximum Displacement 0.599979 0.001800 NO RMS Displacement 0.102875 0.001200 NO Predicted change in Energy=-8.062266D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.317427 0.774443 0.241779 2 1 0 1.013361 1.268350 1.155109 3 1 0 0.583890 0.035495 -0.041333 4 1 0 1.419322 1.506882 -0.548721 5 8 0 2.563625 0.153819 0.510240 6 15 0 3.234714 -0.752572 -0.637857 7 7 0 4.087816 0.287796 -1.530820 8 8 0 2.302859 -1.612216 -1.341375 9 8 0 4.236952 -1.542501 0.340976 10 6 0 4.669088 -2.845910 -0.037590 11 1 0 5.190573 -2.815813 -0.981361 12 1 0 5.344641 -3.180438 0.736355 13 1 0 3.818093 -3.505847 -0.105975 14 16 0 5.536072 0.753493 -1.471017 15 6 0 5.625346 1.706657 0.084087 16 8 0 5.832071 1.757623 -2.448961 17 8 0 6.517669 -0.268293 -1.232911 18 6 0 5.543169 1.072503 1.283326 19 6 0 5.489584 1.841502 2.516603 20 6 0 5.615457 3.302603 2.479986 21 6 0 5.744748 3.890341 1.282721 22 6 0 5.733959 3.094595 0.083926 23 1 0 5.456291 -0.001220 1.319839 24 1 0 5.838522 4.956265 1.189392 25 1 0 5.808546 3.588543 -0.870048 26 6 0 5.617800 4.028071 3.800923 27 6 0 4.718344 3.321946 4.805394 28 7 0 5.151237 1.866417 4.928727 29 6 0 5.277505 1.170779 3.648125 30 1 0 6.633605 4.089163 4.184411 31 1 0 5.264510 5.044443 3.682902 32 1 0 4.777715 3.747091 5.795780 33 1 0 4.490137 1.368793 5.513617 34 1 0 5.172426 0.103821 3.707343 35 1 0 3.688844 3.294850 4.479335 36 1 0 6.037082 1.812527 5.423075 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081929 0.000000 3 H 1.079015 1.770833 0.000000 4 H 1.082470 1.767693 1.766457 0.000000 5 O 1.417834 2.015280 2.058539 2.064366 0.000000 6 P 2.604136 3.497608 2.829092 2.899780 1.609358 7 N 3.324753 4.198568 3.815720 3.093792 2.550888 8 O 3.028794 4.024039 2.712916 3.337320 2.572033 9 O 3.728497 4.353760 3.997635 4.246096 2.388760 10 C 4.941521 5.631518 4.999134 5.456100 3.705599 11 H 5.421003 6.220449 5.498648 5.752843 4.236088 12 H 5.666051 6.223107 5.797566 6.247441 4.347694 13 H 4.969421 5.678891 4.796389 5.574727 3.917469 14 S 4.553139 5.255143 5.204193 4.285540 3.622213 15 C 4.410448 4.754956 5.312701 4.258051 3.459342 16 O 5.346844 6.037274 6.025430 4.811044 4.691673 17 O 5.504954 6.193651 6.059858 5.441737 4.341799 18 C 4.362402 4.535852 5.236845 4.533343 3.212370 19 C 4.870352 4.713676 5.819839 5.106390 3.928741 20 C 5.465731 5.203150 6.507512 5.477703 4.807121 21 C 5.513035 5.410836 6.576276 5.267293 4.967682 22 C 4.991370 5.173650 5.991410 4.640816 4.345219 23 H 4.346730 4.623697 5.059094 4.697128 3.007824 24 H 6.231043 6.073226 7.303411 5.869294 5.852323 25 H 5.415299 5.698978 6.372436 4.868454 4.922604 26 C 6.461177 5.984751 7.486243 6.550040 5.930127 27 C 6.235590 5.591846 7.168349 6.545575 5.755709 28 N 6.152884 5.632042 6.993885 6.637688 5.399237 29 C 5.238558 4.940402 6.077087 5.710697 4.271496 30 H 7.402260 6.980029 8.419512 7.500631 6.749163 31 H 6.756751 6.222611 7.801775 6.723574 6.424856 32 H 7.187291 6.469184 8.089252 7.519976 6.763928 33 H 6.181554 5.576258 6.920543 6.797126 5.497398 34 H 5.226937 5.016756 5.925529 5.845378 4.126719 35 H 5.471101 4.723917 6.379700 5.799044 5.185163 36 H 7.085096 6.614336 7.921799 7.555096 6.241167 6 7 8 9 10 6 P 0.000000 7 N 1.614784 0.000000 8 O 1.449924 2.613810 0.000000 9 O 1.608286 2.622184 2.564348 0.000000 10 C 2.607645 3.519620 2.970000 1.424404 0.000000 11 H 2.863624 3.339216 3.149150 2.068645 1.078683 12 H 3.497825 4.329935 4.003588 2.016467 1.080403 13 H 2.864219 4.061362 2.721761 2.056681 1.079068 14 S 2.873784 1.522464 4.008373 3.200410 3.970148 15 C 3.504872 2.642933 4.907727 3.542691 4.653504 16 O 4.040722 2.458822 5.003788 4.606406 5.325388 17 O 3.371410 2.510413 4.425214 3.049983 3.389713 18 C 3.514371 3.263929 4.959473 3.071233 4.226439 19 C 4.665220 4.556379 6.080080 4.213540 5.400828 20 C 5.642103 5.244932 7.052060 5.472721 6.711036 21 C 5.616541 4.862075 7.000758 5.716301 6.948189 22 C 4.644124 3.632535 5.996499 4.879525 6.036415 23 H 3.054916 3.175298 4.429617 2.195566 3.248779 24 H 6.535248 5.679712 7.877222 6.746762 7.984171 25 H 5.052108 3.780537 6.289664 5.501281 6.587376 26 C 6.945244 6.690142 8.321352 6.701436 7.930059 27 C 6.959299 7.053456 8.243985 6.620091 7.842153 28 N 6.443526 6.734141 7.715460 5.788272 6.863147 29 C 5.122686 5.386696 6.441171 4.402485 5.485294 30 H 7.632111 7.320881 9.044080 7.227141 8.353433 31 H 7.509622 7.154943 8.850189 7.457357 8.743812 32 H 8.001219 8.131528 9.262076 7.617551 8.803843 33 H 6.626983 7.138242 7.788550 5.941039 6.972204 34 H 4.834139 5.352436 6.055472 3.862371 4.793619 35 H 6.540146 6.732274 7.738276 6.389554 7.685858 36 H 7.153174 7.381131 8.451690 6.350150 7.306935 11 12 13 14 15 11 H 0.000000 12 H 1.762736 0.000000 13 H 1.768092 1.773629 0.000000 14 S 3.619265 4.514970 4.791322 0.000000 15 C 4.666578 4.938416 5.520189 1.826155 0.000000 16 O 4.845791 5.896463 6.103262 1.432573 2.541981 17 O 2.883457 3.706021 4.363422 1.436758 2.535971 18 C 4.513550 4.292563 5.085994 2.772765 1.359073 19 C 5.832302 5.330120 6.185947 4.133648 2.440030 20 C 7.042476 6.718885 7.501513 4.702626 2.878797 21 C 7.099696 7.103134 7.768145 4.179287 2.493883 22 C 6.030177 6.320860 6.875495 2.817404 1.392181 23 H 3.645280 3.234246 4.122991 2.892203 2.114830 24 H 8.095506 8.164258 8.795877 4.983226 3.439054 25 H 6.435065 6.972435 7.407839 2.910827 2.117884 26 C 8.360115 7.837653 8.675409 6.206682 4.382224 27 C 8.448765 7.696124 8.458768 6.830737 5.071740 28 N 7.540157 6.563851 7.482427 6.507182 4.870404 29 C 6.110043 5.236030 6.172032 5.142626 3.620845 30 H 8.743354 8.148473 9.166171 6.656962 4.848255 31 H 9.140266 8.737118 9.463360 6.711847 4.921635 32 H 9.443082 8.597084 9.399824 7.895763 6.124155 33 H 7.757982 6.651911 7.469510 7.089265 5.557215 34 H 5.523454 4.432019 5.422667 5.231608 3.987756 35 H 8.331543 7.660347 8.203125 6.728851 5.058715 36 H 7.947007 6.882915 7.986201 6.992930 5.355887 16 17 18 19 20 16 O 0.000000 17 O 2.460316 0.000000 18 C 3.805630 3.013110 0.000000 19 C 4.978068 4.423466 1.454374 0.000000 20 C 5.169952 5.229807 2.531910 1.466970 0.000000 21 C 4.299019 4.921386 2.825039 2.405268 1.339998 22 C 2.865770 3.695575 2.358775 2.747341 2.407990 23 H 4.175955 2.777478 1.077850 2.197493 3.505213 24 H 4.844478 5.798689 3.896109 3.403674 2.109500 25 H 2.417806 3.938236 3.322334 3.824042 3.367755 26 C 6.652962 6.678921 3.883201 2.539095 1.507045 27 C 7.504210 7.251794 4.259729 2.832859 2.492531 28 N 7.409835 6.662574 3.751381 2.435865 2.876536 29 C 6.150316 5.237694 2.381703 1.332361 2.454268 30 H 7.076734 6.953289 4.324995 3.023631 2.135502 31 H 6.980334 7.345801 4.648863 3.416101 2.145735 32 H 8.546660 8.279688 5.301092 3.858889 3.448749 33 H 8.084220 7.232328 4.369442 3.194438 3.769466 34 H 6.408609 5.133639 2.636598 2.130254 3.454690 35 H 7.413351 7.302601 4.311823 3.034337 2.776561 36 H 7.874896 6.990201 4.234277 2.957730 3.325637 21 22 23 24 25 21 C 0.000000 22 C 1.438902 0.000000 23 H 3.902413 3.344944 0.000000 24 H 1.074104 2.167673 4.973909 0.000000 25 H 2.174757 1.076854 4.219726 2.472419 0.000000 26 C 2.525159 3.834180 4.734664 2.780352 4.695481 27 C 3.712924 4.834814 4.872072 4.123260 5.785349 28 N 4.212111 5.031906 4.074947 4.899199 6.084699 29 C 3.634483 4.075896 2.612749 4.548628 5.151842 30 H 3.041283 4.314221 5.130601 3.217789 5.145765 31 H 2.706188 4.120064 5.574905 2.560246 4.810923 32 H 4.617723 5.827987 5.877443 4.879162 6.746926 33 H 5.082590 5.831554 4.516432 5.778150 6.885976 34 H 4.532557 4.731722 2.406613 5.507265 5.787956 35 H 3.847036 4.852032 4.895953 4.266748 5.761535 36 H 4.641691 5.499281 4.523664 5.276987 6.542924 26 27 28 29 30 26 C 0.000000 27 C 1.522037 0.000000 28 N 2.482412 1.523539 0.000000 29 C 2.881539 2.505883 1.462804 0.000000 30 H 1.087500 2.154639 2.773449 3.262449 0.000000 31 H 1.082476 2.127271 3.415371 3.873842 1.743128 32 H 2.182692 1.079415 2.104337 3.391105 2.481502 33 H 3.358080 2.090087 1.013301 2.034507 3.709670 34 H 3.950551 3.430486 2.144521 1.073754 4.271485 35 H 2.172263 1.080240 2.093076 2.779646 3.064234 36 H 2.777734 2.097366 1.015877 2.034513 2.659548 31 32 33 34 35 31 H 0.000000 32 H 2.526725 0.000000 33 H 4.178704 2.412181 0.000000 34 H 4.941540 4.217912 2.308310 0.000000 35 H 2.485579 1.767254 2.328412 3.602728 0.000000 36 H 3.751046 2.338259 1.611874 2.571195 2.932942 36 36 H 0.000000 Stoichiometry C11H16N2O5PS(1+) Framework group C1[X(C11H16N2O5PS)] Deg. of freedom 102 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 1.182395 -1.863888 -2.534539 2 1 0 0.258805 -2.346791 -2.824981 3 1 0 2.017305 -2.523437 -2.713965 4 1 0 1.309388 -0.953148 -3.105649 5 8 0 1.072307 -1.573710 -1.151089 6 15 0 2.341543 -0.934427 -0.395846 7 7 0 2.185075 0.657909 -0.613819 8 8 0 3.614110 -1.525723 -0.760841 9 8 0 1.853337 -1.306998 1.090569 10 6 0 2.837800 -1.479105 2.105527 11 1 0 3.413952 -0.576440 2.235147 12 1 0 2.301247 -1.697650 3.017459 13 1 0 3.488835 -2.299462 1.845616 14 16 0 1.522050 1.752326 0.211133 15 6 0 -0.258684 1.361459 0.106007 16 8 0 1.580139 3.033791 -0.426629 17 8 0 1.741133 1.692834 1.629842 18 6 0 -0.759740 0.267953 0.738673 19 6 0 -2.151368 -0.111996 0.553702 20 6 0 -3.046259 0.733465 -0.244024 21 6 0 -2.529138 1.831126 -0.812637 22 6 0 -1.132456 2.137071 -0.651038 23 1 0 -0.110672 -0.355647 1.331628 24 1 0 -3.132012 2.489064 -1.410433 25 1 0 -0.729564 3.007250 -1.141020 26 6 0 -4.490476 0.313196 -0.337805 27 6 0 -4.612203 -1.203933 -0.327804 28 7 0 -3.914807 -1.754192 0.909946 29 6 0 -2.548933 -1.263620 1.093044 30 1 0 -5.051648 0.740447 0.489962 31 1 0 -4.941583 0.685126 -1.248807 32 1 0 -5.635610 -1.544169 -0.282934 33 1 0 -3.901231 -2.766385 0.864557 34 1 0 -1.917006 -1.908598 1.674094 35 1 0 -4.112151 -1.656704 -1.171524 36 1 0 -4.459698 -1.532209 1.738091 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4571216 0.2122587 0.1809718 Standard basis: 6-31G(d) (6D, 7F) There are 340 symmetry adapted cartesian basis functions of A symmetry. There are 340 symmetry adapted basis functions of A symmetry. 340 basis functions, 672 primitive gaussians, 340 cartesian basis functions 83 alpha electrons 83 beta electrons nuclear repulsion energy 2078.5321470885 Hartrees. NAtoms= 36 NActive= 36 NUniq= 36 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= 340 RedAO= T EigKep= 3.92D-04 NBF= 340 NBsUse= 340 1.00D-06 EigRej= -1.00D+00 NBFU= 340 Initial guess from the checkpoint file: "gau.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999920 -0.005805 0.002544 0.010974 Ang= -1.45 deg. ExpMin= 9.98D-02 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 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) = -1646.91848011 A.U. after 14 cycles NFock= 14 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 0.000149975 0.000438224 -0.000049997 2 1 -0.000771752 -0.000190202 -0.000386107 3 1 -0.000573908 0.000072939 0.000060085 4 1 -0.000055615 0.000143267 -0.000374853 5 8 -0.000141734 0.000587632 0.001200371 6 15 0.003731613 -0.002251469 0.001976200 7 7 -0.000777510 0.001034812 -0.001998742 8 8 -0.000722183 0.002387007 0.001065765 9 8 -0.001344674 0.002851257 -0.001159039 10 6 0.000970715 -0.003009583 -0.000151087 11 1 0.000847295 0.000494371 -0.000293876 12 1 -0.000213597 -0.000412931 -0.000378373 13 1 0.000374629 -0.000210659 0.000228386 14 16 0.000062423 -0.003541082 -0.000642738 15 6 0.000005051 -0.000187631 -0.000043463 16 8 -0.000266563 0.001522478 0.001673141 17 8 -0.000282693 -0.000151504 0.000684768 18 6 -0.001784481 -0.001578750 -0.001946522 19 6 0.000418192 -0.001737087 0.003930069 20 6 0.000297033 -0.001346183 0.001692098 21 6 -0.000652277 0.000843854 -0.001437504 22 6 -0.000126709 0.001981990 -0.000102124 23 1 0.000497546 0.001027586 0.000222716 24 1 0.000232786 -0.000024894 0.000084393 25 1 0.000121253 -0.000941404 -0.000403768 26 6 -0.000367987 -0.000188503 0.000299642 27 6 0.000256332 -0.000945657 -0.000130985 28 7 -0.000636253 0.001428539 -0.000265953 29 6 0.000120765 0.001815935 -0.003480666 30 1 0.000188379 -0.000068293 0.000045333 31 1 0.000103922 -0.000111835 -0.000046893 32 1 0.000145223 0.000323712 -0.000060495 33 1 -0.000103718 -0.000149693 -0.000010755 34 1 0.000377028 0.000014766 -0.000067915 35 1 -0.000082949 0.000074896 0.000274816 36 1 0.000004444 0.000004095 -0.000005929 ------------------------------------------------------------------- Cartesian Forces: Max 0.003930069 RMS 0.001151029 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007752024 RMS 0.001036368 Search for a local minimum. Step number 27 out of a maximum of 195 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 26 27 DE= -8.02D-04 DEPred=-8.06D-04 R= 9.95D-01 TightC=F SS= 1.41D+00 RLast= 3.31D-01 DXNew= 2.0505D+00 9.9414D-01 Trust test= 9.95D-01 RLast= 3.31D-01 DXMaxT set to 1.22D+00 ITU= 1 0 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 0 ITU= 0 0 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00220 0.00255 0.00307 0.00471 0.00650 Eigenvalues --- 0.00812 0.00869 0.01113 0.01198 0.01238 Eigenvalues --- 0.01488 0.01651 0.01723 0.01831 0.01913 Eigenvalues --- 0.02164 0.02188 0.02423 0.03469 0.03758 Eigenvalues --- 0.04594 0.04863 0.05205 0.05796 0.06144 Eigenvalues --- 0.07783 0.08008 0.09051 0.09388 0.09756 Eigenvalues --- 0.09803 0.09861 0.10226 0.10321 0.10688 Eigenvalues --- 0.12183 0.12788 0.13702 0.13960 0.15176 Eigenvalues --- 0.15738 0.15885 0.15959 0.15984 0.16000 Eigenvalues --- 0.16026 0.16065 0.16178 0.16467 0.16602 Eigenvalues --- 0.16808 0.18669 0.19194 0.19854 0.21544 Eigenvalues --- 0.21891 0.22258 0.22640 0.23191 0.23761 Eigenvalues --- 0.23976 0.24485 0.24857 0.25754 0.26944 Eigenvalues --- 0.27549 0.28457 0.30557 0.30856 0.32352 Eigenvalues --- 0.33263 0.33432 0.33582 0.33595 0.33691 Eigenvalues --- 0.33723 0.33953 0.34147 0.34362 0.34738 Eigenvalues --- 0.34782 0.34886 0.34989 0.35180 0.35682 Eigenvalues --- 0.37282 0.37596 0.37913 0.37977 0.40030 Eigenvalues --- 0.41848 0.42987 0.44879 0.47649 0.50469 Eigenvalues --- 0.51482 0.54422 0.57799 0.58704 0.65836 Eigenvalues --- 0.72783 1.05661 RFO step: Lambda=-1.05038286D-03 EMin= 2.19537239D-03 Quartic linear search produced a step of 0.05425. Iteration 1 RMS(Cart)= 0.06653388 RMS(Int)= 0.00084001 Iteration 2 RMS(Cart)= 0.00194097 RMS(Int)= 0.00002777 Iteration 3 RMS(Cart)= 0.00000216 RMS(Int)= 0.00002774 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002774 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04455 -0.00020 -0.00001 -0.00061 -0.00062 2.04393 R2 2.03904 0.00032 -0.00009 0.00067 0.00058 2.03962 R3 2.04557 0.00037 0.00012 0.00262 0.00273 2.04830 R4 2.67932 0.00145 -0.00005 0.00343 0.00337 2.68269 R5 3.04125 0.00149 0.00015 0.00547 0.00562 3.04686 R6 3.05150 -0.00081 0.00050 0.00789 0.00839 3.05989 R7 2.73996 -0.00147 0.00006 -0.00102 -0.00097 2.73899 R8 3.03922 -0.00053 -0.00057 -0.00647 -0.00704 3.03217 R9 2.87704 -0.00198 0.00071 0.00307 0.00378 2.88082 R10 2.69173 0.00363 0.00020 0.01599 0.01619 2.70793 R11 2.03842 0.00068 -0.00000 0.00083 0.00083 2.03924 R12 2.04167 -0.00028 -0.00003 -0.00079 -0.00082 2.04084 R13 2.03914 -0.00018 -0.00000 -0.00033 -0.00033 2.03881 R14 3.45093 -0.00116 -0.00014 -0.00037 -0.00051 3.45042 R15 2.70717 -0.00013 0.00000 0.00106 0.00106 2.70823 R16 2.71508 0.00003 -0.00000 0.00115 0.00115 2.71623 R17 2.56828 -0.00082 -0.00007 0.00035 0.00029 2.56857 R18 2.63084 0.00069 0.00004 0.00122 0.00126 2.63210 R19 2.74837 0.00063 -0.00005 0.00410 0.00407 2.75244 R20 2.03684 -0.00106 0.00001 -0.00494 -0.00493 2.03191 R21 2.77217 -0.00007 -0.00009 -0.00219 -0.00226 2.76991 R22 2.51780 -0.00380 -0.00030 -0.00331 -0.00360 2.51419 R23 2.53223 0.00189 -0.00000 0.00389 0.00388 2.53611 R24 2.84790 -0.00014 0.00000 -0.00005 -0.00004 2.84786 R25 2.71913 0.00000 0.00010 0.00098 0.00106 2.72019 R26 2.02976 -0.00001 -0.00001 -0.00026 -0.00027 2.02949 R27 2.03496 -0.00007 -0.00003 -0.00057 -0.00060 2.03436 R28 2.87623 -0.00056 0.00001 -0.00015 -0.00015 2.87609 R29 2.05508 0.00019 -0.00001 0.00052 0.00052 2.05559 R30 2.04558 -0.00013 -0.00000 0.00000 -0.00000 2.04558 R31 2.87907 -0.00114 -0.00004 -0.00292 -0.00298 2.87609 R32 2.03980 0.00008 -0.00000 0.00044 0.00043 2.04023 R33 2.04136 -0.00001 0.00001 0.00037 0.00038 2.04174 R34 2.76430 0.00044 0.00004 0.00144 0.00148 2.76578 R35 1.91486 0.00013 0.00000 0.00062 0.00063 1.91549 R36 1.91973 0.00000 -0.00001 0.00005 0.00004 1.91977 R37 2.02910 -0.00006 -0.00004 -0.00030 -0.00034 2.02877 A1 1.92098 -0.00083 0.00029 -0.00341 -0.00312 1.91786 A2 1.91138 -0.00014 -0.00016 -0.00035 -0.00052 1.91086 A3 1.86189 0.00107 0.00004 0.00712 0.00716 1.86905 A4 1.91322 -0.00032 0.00006 -0.00126 -0.00121 1.91201 A5 1.92563 0.00035 -0.00005 0.00037 0.00031 1.92594 A6 1.93020 -0.00011 -0.00017 -0.00232 -0.00249 1.92771 A7 2.06913 -0.00236 -0.00027 -0.01719 -0.01746 2.05167 A8 1.82548 0.00009 0.00029 -0.00480 -0.00463 1.82085 A9 1.99551 -0.00218 -0.00018 -0.01383 -0.01415 1.98136 A10 1.67327 0.00269 0.00004 0.01566 0.01570 1.68897 A11 2.04115 -0.00005 -0.00034 -0.00827 -0.00873 2.03242 A12 1.90052 -0.00143 -0.00045 0.00516 0.00471 1.90523 A13 1.98735 0.00122 0.00067 0.00952 0.01024 1.99759 A14 2.31571 -0.00775 -0.00217 -0.03112 -0.03329 2.28242 A15 2.06774 0.00157 0.00029 0.01067 0.01096 2.07870 A16 1.93229 -0.00074 -0.00041 -0.00456 -0.00497 1.92732 A17 1.85735 0.00060 0.00004 0.00287 0.00291 1.86026 A18 1.91475 0.00063 -0.00000 0.00154 0.00153 1.91629 A19 1.91039 -0.00037 0.00022 -0.00007 0.00015 1.91054 A20 1.92078 0.00041 0.00006 0.00333 0.00340 1.92417 A21 1.92746 -0.00054 0.00009 -0.00323 -0.00314 1.92433 A22 1.81276 -0.00410 -0.00011 -0.00080 -0.00092 1.81184 A23 1.96507 0.00201 -0.00027 -0.00267 -0.00297 1.96210 A24 2.02514 0.00047 -0.00028 0.00531 0.00502 2.03016 A25 1.77764 -0.00218 0.00081 -0.00963 -0.00883 1.76881 A26 1.76876 0.00118 0.00031 0.00212 0.00243 1.77119 A27 2.06060 0.00097 -0.00014 0.00302 0.00287 2.06347 A28 2.10009 -0.00077 0.00001 0.00454 0.00448 2.10457 A29 2.12243 -0.00014 -0.00006 -0.00547 -0.00559 2.11683 A30 2.06009 0.00090 0.00004 0.00035 0.00038 2.06047 A31 2.09874 -0.00018 0.00004 0.00053 0.00057 2.09931 A32 2.09392 0.00033 -0.00020 0.00196 0.00169 2.09560 A33 2.08866 -0.00014 0.00020 -0.00150 -0.00138 2.08728 A34 2.09706 -0.00009 -0.00006 -0.00129 -0.00137 2.09569 A35 2.04861 -0.00001 -0.00000 0.00091 0.00081 2.04942 A36 2.13679 0.00009 0.00005 -0.00032 -0.00035 2.13644 A37 2.05719 0.00017 0.00009 0.00108 0.00116 2.05834 A38 2.04622 0.00002 -0.00012 -0.00130 -0.00145 2.04477 A39 2.17956 -0.00019 0.00004 0.00047 0.00047 2.18003 A40 2.09567 -0.00033 -0.00003 -0.00031 -0.00033 2.09534 A41 2.11920 0.00010 0.00008 0.00043 0.00050 2.11971 A42 2.06812 0.00024 -0.00004 -0.00008 -0.00013 2.06799 A43 2.15535 -0.00046 -0.00009 -0.00062 -0.00071 2.15464 A44 2.05195 -0.00080 0.00025 -0.00384 -0.00360 2.04835 A45 2.07587 0.00126 -0.00015 0.00449 0.00432 2.08020 A46 1.93286 -0.00020 -0.00016 -0.00074 -0.00092 1.93194 A47 1.91514 -0.00007 -0.00004 -0.00017 -0.00021 1.91493 A48 1.93469 0.00012 0.00007 -0.00061 -0.00053 1.93416 A49 1.92339 0.00023 0.00009 0.00115 0.00125 1.92465 A50 1.89092 -0.00006 0.00002 0.00020 0.00022 1.89114 A51 1.86561 -0.00002 0.00003 0.00022 0.00025 1.86586 A52 1.90576 -0.00052 -0.00004 -0.00025 -0.00032 1.90544 A53 1.97174 -0.00008 0.00010 -0.00126 -0.00115 1.97059 A54 1.95588 0.00023 -0.00005 0.00102 0.00098 1.95686 A55 1.86124 0.00044 -0.00001 -0.00005 -0.00004 1.86121 A56 1.84550 0.00007 -0.00002 0.00128 0.00127 1.84677 A57 1.91691 -0.00012 0.00001 -0.00063 -0.00062 1.91629 A58 1.99104 0.00032 0.00008 0.00301 0.00306 1.99409 A59 1.90765 -0.00003 -0.00003 0.00116 0.00114 1.90879 A60 1.91542 -0.00009 -0.00003 -0.00219 -0.00221 1.91320 A61 1.90508 -0.00009 -0.00005 -0.00034 -0.00039 1.90470 A62 1.90235 -0.00019 0.00002 -0.00151 -0.00148 1.90087 A63 1.83587 0.00005 0.00000 -0.00040 -0.00040 1.83546 A64 2.11510 0.00021 0.00010 0.00133 0.00142 2.11652 A65 2.16837 -0.00022 0.00005 0.00056 0.00059 2.16896 A66 1.99963 0.00001 -0.00014 -0.00179 -0.00194 1.99769 D1 3.07113 -0.00023 -0.00155 -0.01493 -0.01648 3.05465 D2 0.98487 -0.00006 -0.00189 -0.01528 -0.01717 0.96770 D3 -1.13480 0.00018 -0.00182 -0.01239 -0.01421 -1.14901 D4 1.52044 -0.00046 0.00196 -0.03730 -0.03527 1.48517 D5 -0.73412 0.00106 0.00229 -0.01296 -0.01079 -0.74490 D6 -2.82035 -0.00109 0.00156 -0.02788 -0.02628 -2.84662 D7 1.60676 0.00098 -0.00185 -0.00581 -0.00771 1.59905 D8 -2.44954 -0.00187 -0.00208 -0.03424 -0.03627 -2.48580 D9 -0.16623 -0.00156 -0.00186 -0.02298 -0.02484 -0.19108 D10 2.67943 0.00053 -0.00230 0.05533 0.05306 2.73249 D11 -1.72524 0.00137 -0.00207 0.05740 0.05535 -1.66989 D12 0.58681 0.00106 -0.00236 0.05884 0.05644 0.64325 D13 -1.18097 -0.00109 0.00405 -0.01311 -0.00906 -1.19003 D14 -3.08997 0.00278 0.00328 -0.00046 0.00282 -3.08715 D15 0.74312 -0.00197 0.00423 -0.00871 -0.00448 0.73864 D16 1.04378 0.00063 -0.00493 0.05856 0.05363 1.09741 D17 3.11828 0.00013 -0.00487 0.05770 0.05283 -3.11208 D18 -1.07951 0.00018 -0.00474 0.05634 0.05161 -1.02790 D19 1.22179 -0.00058 0.00435 -0.02122 -0.01687 1.20492 D20 -1.88251 -0.00030 0.00453 -0.00257 0.00195 -1.88056 D21 -3.01702 -0.00071 0.00432 -0.02813 -0.02379 -3.04081 D22 0.16187 -0.00043 0.00450 -0.00948 -0.00497 0.15690 D23 -0.88483 -0.00002 0.00458 -0.02761 -0.02303 -0.90786 D24 2.29405 0.00026 0.00475 -0.00895 -0.00420 2.28985 D25 -3.04188 0.00012 0.00056 0.01935 0.01996 -3.02192 D26 0.03399 0.00033 0.00114 0.03659 0.03779 0.07178 D27 0.06373 -0.00017 0.00038 0.00122 0.00160 0.06533 D28 3.13960 0.00004 0.00096 0.01846 0.01943 -3.12416 D29 3.08940 -0.00016 -0.00029 -0.01484 -0.01508 3.07432 D30 -0.04695 -0.00029 -0.00039 -0.02152 -0.02186 -0.06880 D31 -0.01573 0.00015 -0.00011 0.00331 0.00319 -0.01253 D32 3.13111 0.00002 -0.00022 -0.00336 -0.00358 3.12753 D33 -0.07245 0.00011 -0.00042 -0.00543 -0.00585 -0.07830 D34 3.02918 -0.00004 -0.00086 -0.02490 -0.02576 3.00342 D35 3.13466 -0.00012 -0.00098 -0.02275 -0.02371 3.11096 D36 -0.04689 -0.00027 -0.00142 -0.04222 -0.04362 -0.09052 D37 0.02888 0.00003 0.00017 0.00516 0.00532 0.03420 D38 -3.09126 -0.00001 -0.00027 -0.00703 -0.00730 -3.09855 D39 -3.07067 0.00019 0.00063 0.02561 0.02624 -3.04443 D40 0.09238 0.00015 0.00019 0.01343 0.01362 0.10600 D41 -3.09550 0.00024 0.00122 0.02026 0.02148 -3.07402 D42 0.03130 0.00034 0.00131 0.02826 0.02958 0.06088 D43 0.00515 0.00008 0.00077 0.00029 0.00104 0.00619 D44 3.13195 0.00019 0.00086 0.00830 0.00914 3.14110 D45 0.01861 -0.00006 0.00010 -0.00089 -0.00080 0.01781 D46 3.13890 0.00008 0.00003 0.00185 0.00188 3.14078 D47 3.13694 -0.00001 0.00057 0.01230 0.01287 -3.13338 D48 -0.02596 0.00013 0.00050 0.01503 0.01555 -0.01041 D49 -0.58894 -0.00026 -0.00074 -0.01404 -0.01478 -0.60372 D50 1.53827 -0.00015 -0.00076 -0.01319 -0.01396 1.52431 D51 -2.68835 -0.00014 -0.00070 -0.01340 -0.01410 -2.70245 D52 2.57578 -0.00032 -0.00121 -0.02717 -0.02839 2.54739 D53 -1.58020 -0.00020 -0.00123 -0.02633 -0.02756 -1.60776 D54 0.47637 -0.00019 -0.00117 -0.02653 -0.02770 0.44867 D55 -0.02739 -0.00003 -0.00013 -0.00351 -0.00363 -0.03103 D56 3.10888 0.00009 -0.00003 0.00323 0.00324 3.11212 D57 3.13488 -0.00017 -0.00007 -0.00617 -0.00624 3.12864 D58 -0.01202 -0.00004 0.00004 0.00057 0.00063 -0.01140 D59 0.96220 -0.00017 0.00041 0.00220 0.00260 0.96479 D60 3.03013 -0.00001 0.00043 0.00119 0.00161 3.03174 D61 -1.07649 -0.00006 0.00048 0.00017 0.00065 -1.07584 D62 -1.16017 -0.00011 0.00050 0.00214 0.00264 -1.15753 D63 0.90776 0.00004 0.00052 0.00113 0.00165 0.90941 D64 3.08433 -0.00001 0.00057 0.00011 0.00069 3.08502 D65 3.08751 -0.00018 0.00040 0.00112 0.00151 3.08902 D66 -1.12775 -0.00003 0.00042 0.00011 0.00053 -1.12722 D67 1.04882 -0.00008 0.00047 -0.00091 -0.00044 1.04838 D68 -0.89068 0.00009 0.00046 0.01046 0.01093 -0.87975 D69 -3.02865 -0.00000 0.00049 0.00792 0.00842 -3.02023 D70 1.24961 0.00000 0.00052 0.00896 0.00948 1.25910 D71 -3.02641 0.00022 0.00037 0.01215 0.01252 -3.01389 D72 1.11880 0.00013 0.00040 0.00961 0.01001 1.12882 D73 -0.88612 0.00014 0.00043 0.01065 0.01108 -0.87504 D74 1.21685 0.00012 0.00038 0.01227 0.01264 1.22950 D75 -0.92112 0.00003 0.00041 0.00973 0.01013 -0.91098 D76 -2.92604 0.00004 0.00043 0.01077 0.01120 -2.91484 D77 0.41192 0.00002 -0.00107 -0.01152 -0.01259 0.39933 D78 -2.71623 -0.00008 -0.00115 -0.01881 -0.01996 -2.73619 D79 2.55130 0.00013 -0.00109 -0.00816 -0.00926 2.54204 D80 -0.57685 0.00004 -0.00117 -0.01546 -0.01663 -0.59348 D81 -1.73548 0.00005 -0.00110 -0.00963 -0.01073 -1.74622 D82 1.41955 -0.00005 -0.00118 -0.01693 -0.01810 1.40144 Item Value Threshold Converged? Maximum Force 0.007752 0.000450 NO RMS Force 0.001036 0.000300 NO Maximum Displacement 0.269263 0.001800 NO RMS Displacement 0.066663 0.001200 NO Predicted change in Energy=-5.486471D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.376790 0.798412 0.346200 2 1 0 1.079936 1.280389 1.267847 3 1 0 0.628348 0.079182 0.050429 4 1 0 1.490239 1.544588 -0.431761 5 8 0 2.614436 0.149017 0.594875 6 15 0 3.231101 -0.758484 -0.586555 7 7 0 4.043976 0.290217 -1.514640 8 8 0 2.245813 -1.584117 -1.256134 9 8 0 4.271754 -1.572639 0.323828 10 6 0 4.731090 -2.855370 -0.120046 11 1 0 5.276937 -2.760217 -1.046057 12 1 0 5.389994 -3.229997 0.649259 13 1 0 3.890945 -3.519955 -0.248463 14 16 0 5.501947 0.733640 -1.473579 15 6 0 5.625149 1.683087 0.081162 16 8 0 5.793074 1.745597 -2.445724 17 8 0 6.476566 -0.300090 -1.255547 18 6 0 5.529387 1.056509 1.283548 19 6 0 5.478821 1.833326 2.514591 20 6 0 5.629823 3.290628 2.470276 21 6 0 5.772699 3.871646 1.268985 22 6 0 5.752493 3.070078 0.073518 23 1 0 5.446125 -0.014590 1.327776 24 1 0 5.886725 4.935018 1.170851 25 1 0 5.840849 3.553558 -0.884277 26 6 0 5.624117 4.023114 3.787297 27 6 0 4.681426 3.348725 4.773650 28 7 0 5.070521 1.884192 4.915481 29 6 0 5.223574 1.176884 3.643326 30 1 0 6.632896 4.056816 4.192859 31 1 0 5.303285 5.048558 3.655824 32 1 0 4.730252 3.778758 5.762751 33 1 0 4.378203 1.405672 5.480428 34 1 0 5.106954 0.111751 3.710105 35 1 0 3.658950 3.349215 4.424517 36 1 0 5.937805 1.810882 5.439400 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081600 0.000000 3 H 1.079323 1.768880 0.000000 4 H 1.083916 1.768281 1.767138 0.000000 5 O 1.419620 2.021778 2.060545 2.065289 0.000000 6 P 2.594692 3.496187 2.807447 2.891142 1.612331 7 N 3.291636 4.184281 3.763042 3.044280 2.552171 8 O 2.999853 3.991885 2.662680 3.322541 2.562396 9 O 3.742085 4.383908 4.009697 4.245568 2.405051 10 C 4.981851 5.688733 5.047093 5.473565 3.744019 11 H 5.460162 6.268610 5.556424 5.766089 4.271441 12 H 5.694359 6.269198 5.829454 6.258862 4.373147 13 H 5.032186 5.765785 4.866998 5.607725 3.975179 14 S 4.509181 5.231495 5.148095 4.223366 3.599723 15 C 4.347580 4.714802 5.247998 4.168903 3.417845 16 O 5.309949 6.018364 5.973451 4.755085 4.679535 17 O 5.457107 6.163526 6.004255 5.380048 4.306020 18 C 4.264892 4.455108 5.147421 4.415340 3.129657 19 C 4.753906 4.605464 5.716311 4.967207 3.837565 20 C 5.367600 5.117457 6.417460 5.348516 4.741245 21 C 5.442455 5.360657 6.506306 5.162092 4.928186 22 C 4.937773 5.144142 5.933199 4.555133 4.318774 23 H 4.264265 4.554577 4.985117 4.601743 2.929569 24 H 6.175036 6.039117 7.244654 5.778621 5.826270 25 H 5.388203 5.697827 6.333651 4.813371 4.918184 26 C 6.346625 5.875352 7.380820 6.405661 5.853065 27 C 6.084984 5.435016 7.030375 6.366702 5.654444 28 N 5.975023 5.440091 6.830791 6.444126 5.264107 29 C 5.080554 4.777379 5.935483 5.538892 4.142120 30 H 7.282900 6.862916 8.308784 7.358350 6.660661 31 H 6.665937 6.143143 7.716774 6.597384 6.372191 32 H 7.033292 6.306411 7.946264 7.339018 6.660228 33 H 5.978088 5.351645 6.730964 6.581308 5.344032 34 H 5.069662 4.852547 5.783788 5.682314 3.989823 35 H 5.324239 4.571206 6.245824 5.616353 5.098866 36 H 6.911486 6.425120 7.760807 7.370365 6.105407 6 7 8 9 10 6 P 0.000000 7 N 1.619222 0.000000 8 O 1.449413 2.610238 0.000000 9 O 1.604558 2.627182 2.569212 0.000000 10 C 2.620025 3.508809 3.013865 1.432973 0.000000 11 H 2.898883 3.323389 3.258076 2.072998 1.079120 12 H 3.506627 4.345818 4.028066 2.025636 1.079967 13 H 2.859269 4.017964 2.733007 2.065084 1.078892 14 S 2.858319 1.524464 4.002711 3.172219 3.912451 15 C 3.484047 2.643252 4.887013 3.534164 4.630056 16 O 4.036166 2.458534 5.008511 4.582087 5.263600 17 O 3.345253 2.516563 4.421312 2.995831 3.296287 18 C 3.474710 3.259373 4.919833 3.068408 4.232039 19 C 4.624590 4.546941 6.029065 4.225761 5.429944 20 C 5.611897 5.234208 7.007195 5.486616 6.729843 21 C 5.598290 4.854244 6.969971 5.725940 6.947453 22 C 4.631523 3.628898 5.977149 4.879556 6.015951 23 H 3.020658 3.184064 4.402500 2.194214 3.267644 24 H 6.523555 5.672896 7.851472 6.758341 7.980730 25 H 5.049073 3.778294 6.281582 5.495405 6.549044 26 C 6.908024 6.673972 8.263787 6.718405 7.961054 27 C 6.906838 7.021639 8.162318 6.647449 7.901995 28 N 6.374921 6.703806 7.622137 5.802671 6.923525 29 C 5.060384 5.364908 6.363559 4.414170 5.537560 30 H 7.589607 7.311999 8.986554 7.227390 8.366381 31 H 7.484215 7.138723 8.801582 7.483749 8.778194 32 H 7.946554 8.099464 9.175926 7.643923 8.866734 33 H 6.542759 7.091327 7.672495 5.955853 7.046014 34 H 4.768377 5.334766 5.977091 3.873190 4.859541 35 H 6.493619 6.691734 7.655359 6.435513 7.765270 36 H 7.088020 7.365981 8.365823 6.355550 7.357819 11 12 13 14 15 11 H 0.000000 12 H 1.762830 0.000000 13 H 1.770405 1.771194 0.000000 14 S 3.527101 4.497711 4.710553 0.000000 15 C 4.597263 4.951407 5.494339 1.825883 0.000000 16 O 4.746348 5.873494 6.014323 1.433135 2.533232 17 O 2.745035 3.659683 4.250551 1.437365 2.538640 18 C 4.478637 4.335423 5.096624 2.776103 1.359229 19 C 5.815463 5.396721 6.230043 4.137070 2.442450 20 C 7.007271 6.774376 7.536530 4.701971 2.879596 21 C 7.041789 7.138898 7.776851 4.176367 2.494490 22 C 5.955832 6.336705 6.855477 2.813401 1.392845 23 H 3.633480 3.286698 4.146167 2.900096 2.113812 24 H 8.031385 8.196723 8.802508 4.979220 3.439607 25 H 6.340972 6.969335 7.364847 2.900702 2.115954 26 C 8.336392 7.906310 8.728639 6.205835 4.383054 27 C 8.458298 7.796939 8.545481 6.822009 5.067979 28 N 7.559966 6.667657 7.567201 6.506150 4.870184 29 C 6.123228 5.330360 6.243574 5.143605 3.620292 30 H 8.703839 8.197534 9.200603 6.665663 4.853472 31 H 9.115116 8.808032 9.521427 6.705875 4.920183 32 H 9.456053 8.700904 9.492647 7.888773 6.121530 33 H 7.794700 6.771510 7.570958 7.076203 5.548324 34 H 5.558612 4.540504 5.508015 5.235775 3.988339 35 H 8.358841 7.780432 8.311201 6.710098 5.050411 36 H 7.961962 6.975386 8.059730 7.009972 5.368873 16 17 18 19 20 16 O 0.000000 17 O 2.463436 0.000000 18 C 3.801559 3.030596 0.000000 19 C 4.971035 4.445324 1.456526 0.000000 20 C 5.155660 5.243280 2.531738 1.465774 0.000000 21 C 4.280136 4.926669 2.825669 2.406792 1.342049 22 C 2.846486 3.694418 2.359748 2.750144 2.410008 23 H 4.178270 2.795868 1.075240 2.196450 3.501930 24 H 4.822944 5.800144 3.896565 3.404778 2.111521 25 H 2.389378 3.923338 3.321405 3.826561 3.371452 26 C 6.638237 6.696794 3.883102 2.536940 1.507022 27 C 7.478312 7.272386 4.260763 2.834717 2.491659 28 N 7.397881 6.695494 3.753206 2.435892 2.875745 29 C 6.142011 5.267864 2.382553 1.330455 2.451326 30 H 7.079395 6.977980 4.322460 3.015357 2.135531 31 H 6.955454 7.355691 4.649222 3.416276 2.145337 32 H 8.523052 8.303200 5.302124 3.859482 3.447882 33 H 8.058616 7.258520 4.365883 3.192246 3.765717 34 H 6.405813 5.167509 2.638028 2.128698 3.451931 35 H 7.370637 7.315703 4.315173 3.042641 2.776118 36 H 7.886723 7.040510 4.243464 2.960688 3.331696 21 22 23 24 25 21 C 0.000000 22 C 1.439465 0.000000 23 H 3.900376 3.343980 0.000000 24 H 1.073961 2.167984 4.971656 0.000000 25 H 2.177696 1.076537 4.216713 2.476708 0.000000 26 C 2.527235 3.836263 4.731171 2.783222 4.700113 27 C 3.707696 4.828672 4.875521 4.116945 5.779132 28 N 4.211884 5.031503 4.076528 4.898570 6.084192 29 C 3.633287 4.075226 2.613600 4.547139 5.150612 30 H 3.053403 4.326399 5.117956 3.234277 5.163131 31 H 2.702309 4.116927 5.574556 2.555071 4.810044 32 H 4.614029 5.823622 5.879708 4.874414 6.742932 33 H 5.075618 5.821820 4.516870 5.770994 6.874752 34 H 4.532007 4.732143 2.409665 5.506337 5.787312 35 H 3.833830 4.836531 4.909071 4.250188 5.743321 36 H 4.654715 5.514762 4.525433 5.289929 6.560123 26 27 28 29 30 26 C 0.000000 27 C 1.521959 0.000000 28 N 2.480777 1.521962 0.000000 29 C 2.877880 2.507679 1.463588 0.000000 30 H 1.087773 2.155678 2.771911 3.253028 0.000000 31 H 1.082475 2.127364 3.413814 3.872515 1.743509 32 H 2.182000 1.079645 2.103100 3.391914 2.482323 33 H 3.357082 2.089721 1.013633 2.035176 3.710800 34 H 3.946160 3.433686 2.143783 1.073576 4.257357 35 H 2.173033 1.080440 2.092814 2.788787 3.065733 36 H 2.778816 2.094439 1.015896 2.034198 2.661059 31 32 33 34 35 31 H 0.000000 32 H 2.525846 0.000000 33 H 4.177987 2.415613 0.000000 34 H 4.941007 4.219266 2.310704 0.000000 35 H 2.486462 1.767220 2.325862 3.617771 0.000000 36 H 3.750508 2.331369 1.611905 2.562776 2.930808 36 36 H 0.000000 Stoichiometry C11H16N2O5PS(1+) Framework group C1[X(C11H16N2O5PS)] Deg. of freedom 102 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 1.039591 -1.889021 -2.474195 2 1 0 0.110417 -2.377442 -2.734845 3 1 0 1.870658 -2.544712 -2.684754 4 1 0 1.142435 -0.976629 -3.050247 5 8 0 0.981636 -1.595548 -1.086450 6 15 0 2.299810 -0.969428 -0.400883 7 7 0 2.176495 0.621719 -0.674612 8 8 0 3.530902 -1.604385 -0.827541 9 8 0 1.886401 -1.275980 1.118895 10 6 0 2.912980 -1.377173 2.113535 11 1 0 3.434881 -0.437909 2.213046 12 1 0 2.418499 -1.614464 3.043863 13 1 0 3.603877 -2.161800 1.847022 14 16 0 1.552977 1.730964 0.164907 15 6 0 -0.235088 1.365107 0.111787 16 8 0 1.599752 3.004551 -0.490580 17 8 0 1.812864 1.683583 1.577788 18 6 0 -0.736431 0.272014 0.745274 19 6 0 -2.135280 -0.097245 0.576930 20 6 0 -3.034026 0.763300 -0.197802 21 6 0 -2.515702 1.861961 -0.768222 22 6 0 -1.112996 2.153390 -0.628420 23 1 0 -0.090738 -0.350136 1.338697 24 1 0 -3.122606 2.531421 -1.348638 25 1 0 -0.706628 3.023706 -1.114574 26 6 0 -4.480325 0.348338 -0.282301 27 6 0 -4.603633 -1.168263 -0.315130 28 7 0 -3.892262 -1.753945 0.896190 29 6 0 -2.527639 -1.261071 1.088469 30 1 0 -5.028322 0.752793 0.565854 31 1 0 -4.943518 0.747403 -1.175583 32 1 0 -5.627348 -1.507790 -0.266529 33 1 0 -3.872636 -2.764400 0.818415 34 1 0 -1.895379 -1.914391 1.659422 35 1 0 -4.116395 -1.597453 -1.178695 36 1 0 -4.432749 -1.562406 1.734779 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4607136 0.2144761 0.1821952 Standard basis: 6-31G(d) (6D, 7F) There are 340 symmetry adapted cartesian basis functions of A symmetry. There are 340 symmetry adapted basis functions of A symmetry. 340 basis functions, 672 primitive gaussians, 340 cartesian basis functions 83 alpha electrons 83 beta electrons nuclear repulsion energy 2083.5195353503 Hartrees. NAtoms= 36 NActive= 36 NUniq= 36 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= 340 RedAO= T EigKep= 3.94D-04 NBF= 340 NBsUse= 340 1.00D-06 EigRej= -1.00D+00 NBFU= 340 Initial guess from the checkpoint file: "gau.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999956 0.005593 -0.006360 0.004130 Ang= 1.08 deg. ExpMin= 9.98D-02 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 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) = -1646.91906081 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 -0.000195907 0.000767788 -0.001288223 2 1 0.000070920 -0.000211223 0.000343356 3 1 -0.000091562 0.000169549 0.000161528 4 1 -0.000126714 -0.000613587 0.000391553 5 8 0.001095653 -0.000393238 0.002394042 6 15 0.001109977 -0.000976817 -0.001892858 7 7 0.000937148 -0.001382339 -0.000225033 8 8 -0.000226362 0.000267779 0.000723817 9 8 -0.001228370 -0.000331339 -0.000265188 10 6 -0.000248731 0.000064943 -0.000777293 11 1 0.000232241 0.000874501 0.000361935 12 1 -0.000336801 0.000640086 0.000156369 13 1 -0.000299239 0.000531733 0.000373804 14 16 0.001508513 -0.000529547 -0.000039305 15 6 -0.001580803 0.000291923 0.000914389 16 8 0.000126245 0.000236245 0.000477111 17 8 -0.001091015 0.000455549 -0.000457358 18 6 0.001121944 0.000587330 -0.000712719 19 6 -0.000390637 -0.001420105 0.000669367 20 6 -0.000851732 0.000740538 -0.000469875 21 6 -0.000259009 -0.000525376 0.000216853 22 6 0.000646682 0.001021785 0.000818633 23 1 -0.000516742 -0.000692418 0.000260405 24 1 -0.000022798 0.000087616 0.000177206 25 1 -0.000217444 -0.000415369 -0.000372378 26 6 0.000181782 0.000166856 -0.000146089 27 6 0.000012530 -0.000582077 -0.000044147 28 7 0.000200830 0.000707912 -0.000083299 29 6 0.000631760 0.000537222 -0.001399881 30 1 -0.000059360 -0.000086314 0.000189788 31 1 0.000142133 -0.000147532 0.000016246 32 1 0.000060378 0.000251344 -0.000180087 33 1 0.000012035 -0.000030797 -0.000269486 34 1 -0.000395037 -0.000061001 -0.000220437 35 1 0.000116120 0.000122886 0.000153499 36 1 -0.000068628 -0.000124503 0.000043756 ------------------------------------------------------------------- Cartesian Forces: Max 0.002394042 RMS 0.000651078 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003068725 RMS 0.000576782 Search for a local minimum. Step number 28 out of a maximum of 195 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 26 27 28 DE= -5.81D-04 DEPred=-5.49D-04 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 2.03D-01 DXNew= 2.0505D+00 6.0890D-01 Trust test= 1.06D+00 RLast= 2.03D-01 DXMaxT set to 1.22D+00 ITU= 1 1 0 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 ITU= 0 0 0 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00213 0.00248 0.00310 0.00472 0.00650 Eigenvalues --- 0.00813 0.00836 0.01023 0.01206 0.01252 Eigenvalues --- 0.01416 0.01667 0.01677 0.01805 0.01902 Eigenvalues --- 0.02161 0.02195 0.02433 0.03465 0.03759 Eigenvalues --- 0.04574 0.04649 0.05197 0.05794 0.06142 Eigenvalues --- 0.07786 0.08002 0.09067 0.09771 0.09793 Eigenvalues --- 0.09843 0.10135 0.10175 0.10337 0.10699 Eigenvalues --- 0.12194 0.12999 0.13682 0.13970 0.15101 Eigenvalues --- 0.15669 0.15897 0.15951 0.15986 0.16013 Eigenvalues --- 0.16026 0.16119 0.16381 0.16516 0.16588 Eigenvalues --- 0.17405 0.18647 0.19232 0.19827 0.20775 Eigenvalues --- 0.21874 0.22591 0.23105 0.23592 0.23831 Eigenvalues --- 0.23913 0.24522 0.24869 0.25879 0.27114 Eigenvalues --- 0.28102 0.29376 0.30813 0.32263 0.32702 Eigenvalues --- 0.33259 0.33425 0.33583 0.33598 0.33705 Eigenvalues --- 0.33725 0.34027 0.34320 0.34461 0.34681 Eigenvalues --- 0.34859 0.34894 0.34968 0.35678 0.35989 Eigenvalues --- 0.37289 0.37855 0.37965 0.38014 0.41603 Eigenvalues --- 0.42006 0.42984 0.44465 0.47866 0.50470 Eigenvalues --- 0.51697 0.54570 0.57792 0.58758 0.64473 Eigenvalues --- 0.72884 0.99577 RFO step: Lambda=-5.22401810D-04 EMin= 2.12827805D-03 Quartic linear search produced a step of 0.09564. Iteration 1 RMS(Cart)= 0.06454712 RMS(Int)= 0.00163420 Iteration 2 RMS(Cart)= 0.00219461 RMS(Int)= 0.00000844 Iteration 3 RMS(Cart)= 0.00000474 RMS(Int)= 0.00000784 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000784 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04393 0.00018 -0.00006 0.00010 0.00004 2.04397 R2 2.03962 -0.00009 0.00006 -0.00090 -0.00084 2.03878 R3 2.04830 -0.00072 0.00026 -0.00093 -0.00067 2.04764 R4 2.68269 0.00042 0.00032 0.00220 0.00253 2.68522 R5 3.04686 0.00102 0.00054 0.00359 0.00413 3.05099 R6 3.05989 0.00000 0.00080 0.00445 0.00525 3.06514 R7 2.73899 -0.00033 -0.00009 0.00021 0.00012 2.73911 R8 3.03217 -0.00221 -0.00067 -0.00889 -0.00957 3.02261 R9 2.88082 -0.00050 0.00036 0.00344 0.00380 2.88462 R10 2.70793 -0.00213 0.00155 0.00010 0.00165 2.70957 R11 2.03924 -0.00012 0.00008 -0.00065 -0.00058 2.03867 R12 2.04084 -0.00032 -0.00008 -0.00112 -0.00120 2.03964 R13 2.03881 -0.00014 -0.00003 -0.00059 -0.00062 2.03819 R14 3.45042 -0.00023 -0.00005 -0.00271 -0.00276 3.44766 R15 2.70823 -0.00013 0.00010 -0.00131 -0.00121 2.70702 R16 2.71623 -0.00114 0.00011 -0.00159 -0.00148 2.71475 R17 2.56857 -0.00120 0.00003 -0.00267 -0.00264 2.56593 R18 2.63210 0.00038 0.00012 0.00082 0.00094 2.63304 R19 2.75244 -0.00090 0.00039 -0.00295 -0.00256 2.74987 R20 2.03191 0.00074 -0.00047 0.00052 0.00005 2.03196 R21 2.76991 0.00051 -0.00022 -0.00035 -0.00058 2.76934 R22 2.51419 -0.00185 -0.00034 -0.00496 -0.00530 2.50889 R23 2.53611 -0.00075 0.00037 -0.00167 -0.00130 2.53480 R24 2.84786 -0.00024 -0.00000 -0.00035 -0.00036 2.84750 R25 2.72019 -0.00042 0.00010 0.00023 0.00033 2.72053 R26 2.02949 0.00007 -0.00003 0.00011 0.00009 2.02958 R27 2.03436 0.00013 -0.00006 0.00011 0.00005 2.03441 R28 2.87609 -0.00039 -0.00001 -0.00114 -0.00116 2.87493 R29 2.05559 0.00001 0.00005 0.00007 0.00011 2.05571 R30 2.04558 -0.00018 -0.00000 -0.00058 -0.00058 2.04500 R31 2.87609 -0.00029 -0.00029 -0.00128 -0.00156 2.87453 R32 2.04023 -0.00006 0.00004 -0.00014 -0.00010 2.04013 R33 2.04174 -0.00016 0.00004 -0.00034 -0.00030 2.04143 R34 2.76578 0.00008 0.00014 0.00065 0.00080 2.76658 R35 1.91549 -0.00014 0.00006 -0.00032 -0.00026 1.91523 R36 1.91977 -0.00003 0.00000 -0.00020 -0.00019 1.91957 R37 2.02877 0.00009 -0.00003 -0.00017 -0.00020 2.02856 A1 1.91786 -0.00014 -0.00030 0.00017 -0.00013 1.91773 A2 1.91086 0.00030 -0.00005 0.00047 0.00042 1.91129 A3 1.86905 -0.00050 0.00068 -0.00163 -0.00094 1.86811 A4 1.91201 -0.00006 -0.00012 -0.00008 -0.00019 1.91182 A5 1.92594 0.00026 0.00003 0.00172 0.00175 1.92769 A6 1.92771 0.00013 -0.00024 -0.00068 -0.00092 1.92679 A7 2.05167 -0.00012 -0.00167 -0.00419 -0.00586 2.04582 A8 1.82085 0.00103 -0.00044 0.00482 0.00437 1.82522 A9 1.98136 0.00031 -0.00135 -0.00344 -0.00480 1.97656 A10 1.68897 -0.00255 0.00150 -0.01040 -0.00890 1.68008 A11 2.03242 0.00022 -0.00084 -0.00044 -0.00130 2.03113 A12 1.90523 0.00029 0.00045 0.00136 0.00181 1.90704 A13 1.99759 0.00032 0.00098 0.00635 0.00731 2.00490 A14 2.28242 -0.00076 -0.00318 -0.00921 -0.01239 2.27003 A15 2.07870 -0.00093 0.00105 0.00021 0.00126 2.07997 A16 1.92732 -0.00089 -0.00048 -0.00944 -0.00993 1.91739 A17 1.86026 -0.00082 0.00028 -0.00436 -0.00410 1.85616 A18 1.91629 -0.00055 0.00015 -0.00306 -0.00292 1.91337 A19 1.91054 0.00052 0.00001 0.00381 0.00380 1.91434 A20 1.92417 0.00110 0.00032 0.01055 0.01086 1.93504 A21 1.92433 0.00058 -0.00030 0.00195 0.00164 1.92597 A22 1.81184 -0.00307 -0.00009 -0.00980 -0.00989 1.80195 A23 1.96210 0.00115 -0.00028 0.00215 0.00185 1.96395 A24 2.03016 -0.00013 0.00048 -0.00254 -0.00204 2.02812 A25 1.76881 -0.00015 -0.00084 -0.00014 -0.00099 1.76782 A26 1.77119 0.00164 0.00023 0.00806 0.00829 1.77948 A27 2.06347 -0.00001 0.00027 0.00140 0.00166 2.06513 A28 2.10457 -0.00090 0.00043 -0.00196 -0.00154 2.10303 A29 2.11683 0.00040 -0.00054 -0.00009 -0.00064 2.11620 A30 2.06047 0.00050 0.00004 0.00181 0.00184 2.06231 A31 2.09931 -0.00041 0.00005 -0.00154 -0.00150 2.09782 A32 2.09560 0.00046 0.00016 0.00200 0.00215 2.09775 A33 2.08728 -0.00006 -0.00013 -0.00081 -0.00095 2.08633 A34 2.09569 0.00027 -0.00013 0.00068 0.00054 2.09623 A35 2.04942 -0.00039 0.00008 -0.00105 -0.00098 2.04844 A36 2.13644 0.00012 -0.00003 0.00008 0.00001 2.13645 A37 2.05834 0.00004 0.00011 0.00115 0.00126 2.05961 A38 2.04477 0.00004 -0.00014 -0.00060 -0.00077 2.04400 A39 2.18003 -0.00009 0.00005 -0.00058 -0.00053 2.17951 A40 2.09534 -0.00029 -0.00003 -0.00157 -0.00161 2.09373 A41 2.11971 -0.00004 0.00005 -0.00002 0.00003 2.11974 A42 2.06799 0.00034 -0.00001 0.00160 0.00159 2.06958 A43 2.15464 -0.00012 -0.00007 -0.00096 -0.00103 2.15361 A44 2.04835 -0.00050 -0.00034 -0.00252 -0.00287 2.04548 A45 2.08020 0.00062 0.00041 0.00348 0.00389 2.08409 A46 1.93194 -0.00025 -0.00009 -0.00139 -0.00150 1.93044 A47 1.91493 0.00015 -0.00002 0.00024 0.00022 1.91515 A48 1.93416 0.00010 -0.00005 0.00086 0.00082 1.93498 A49 1.92465 -0.00004 0.00012 -0.00088 -0.00076 1.92389 A50 1.89114 0.00007 0.00002 0.00096 0.00098 1.89212 A51 1.86586 -0.00002 0.00002 0.00027 0.00029 1.86615 A52 1.90544 -0.00008 -0.00003 -0.00049 -0.00054 1.90490 A53 1.97059 -0.00016 -0.00011 -0.00171 -0.00182 1.96877 A54 1.95686 0.00002 0.00009 0.00002 0.00012 1.95697 A55 1.86121 0.00025 -0.00000 0.00195 0.00195 1.86316 A56 1.84677 0.00002 0.00012 0.00127 0.00139 1.84817 A57 1.91629 -0.00004 -0.00006 -0.00073 -0.00080 1.91549 A58 1.99409 0.00021 0.00029 0.00169 0.00198 1.99607 A59 1.90879 -0.00005 0.00011 -0.00010 0.00001 1.90880 A60 1.91320 0.00007 -0.00021 0.00037 0.00016 1.91336 A61 1.90470 -0.00018 -0.00004 -0.00231 -0.00235 1.90235 A62 1.90087 -0.00010 -0.00014 0.00018 0.00005 1.90092 A63 1.83546 0.00003 -0.00004 0.00002 -0.00002 1.83544 A64 2.11652 -0.00008 0.00014 0.00020 0.00032 2.11684 A65 2.16896 -0.00012 0.00006 0.00010 0.00016 2.16912 A66 1.99769 0.00020 -0.00019 -0.00030 -0.00048 1.99721 D1 3.05465 -0.00009 -0.00158 -0.00174 -0.00332 3.05133 D2 0.96770 0.00023 -0.00164 -0.00194 -0.00358 0.96411 D3 -1.14901 0.00005 -0.00136 -0.00253 -0.00389 -1.15290 D4 1.48517 0.00050 -0.00337 0.03870 0.03534 1.52051 D5 -0.74490 -0.00075 -0.00103 0.03793 0.03690 -0.70800 D6 -2.84662 0.00023 -0.00251 0.03790 0.03537 -2.81126 D7 1.59905 -0.00221 -0.00074 -0.05770 -0.05844 1.54061 D8 -2.48580 -0.00084 -0.00347 -0.05863 -0.06209 -2.54790 D9 -0.19108 0.00010 -0.00238 -0.04859 -0.05096 -0.24204 D10 2.73249 0.00012 0.00507 0.06218 0.06724 2.79973 D11 -1.66989 0.00028 0.00529 0.06354 0.06882 -1.60107 D12 0.64325 0.00114 0.00540 0.06984 0.07526 0.71851 D13 -1.19003 -0.00044 -0.00087 0.03671 0.03584 -1.15419 D14 -3.08715 0.00086 0.00027 0.04110 0.04137 -3.04579 D15 0.73864 -0.00043 -0.00043 0.03919 0.03877 0.77741 D16 1.09741 0.00050 0.00513 0.09351 0.09863 1.19604 D17 -3.11208 0.00015 0.00505 0.09038 0.09544 -3.01664 D18 -1.02790 0.00007 0.00494 0.08851 0.09345 -0.93446 D19 1.20492 -0.00037 -0.00161 0.03311 0.03148 1.23640 D20 -1.88056 -0.00037 0.00019 0.03801 0.03817 -1.84239 D21 -3.04081 -0.00024 -0.00228 0.03198 0.02971 -3.01111 D22 0.15690 -0.00025 -0.00048 0.03687 0.03640 0.19329 D23 -0.90786 0.00029 -0.00220 0.03638 0.03419 -0.87367 D24 2.28985 0.00028 -0.00040 0.04127 0.04088 2.33073 D25 -3.02192 0.00012 0.00191 0.01221 0.01412 -3.00780 D26 0.07178 -0.00021 0.00361 0.00362 0.00724 0.07902 D27 0.06533 0.00013 0.00015 0.00742 0.00757 0.07289 D28 -3.12416 -0.00021 0.00186 -0.00117 0.00068 -3.12348 D29 3.07432 -0.00011 -0.00144 -0.00952 -0.01097 3.06335 D30 -0.06880 0.00002 -0.00209 -0.00514 -0.00724 -0.07604 D31 -0.01253 -0.00007 0.00031 -0.00463 -0.00433 -0.01686 D32 3.12753 0.00006 -0.00034 -0.00025 -0.00060 3.12693 D33 -0.07830 -0.00013 -0.00056 -0.00713 -0.00768 -0.08598 D34 3.00342 -0.00012 -0.00246 -0.01255 -0.01500 2.98841 D35 3.11096 0.00018 -0.00227 0.00134 -0.00092 3.11003 D36 -0.09052 0.00020 -0.00417 -0.00408 -0.00825 -0.09877 D37 0.03420 0.00009 0.00051 0.00361 0.00412 0.03832 D38 -3.09855 0.00024 -0.00070 0.00779 0.00709 -3.09146 D39 -3.04443 0.00009 0.00251 0.00935 0.01186 -3.03257 D40 0.10600 0.00024 0.00130 0.01353 0.01483 0.12083 D41 -3.07402 -0.00015 0.00205 -0.00148 0.00057 -3.07345 D42 0.06088 -0.00026 0.00283 -0.00204 0.00078 0.06167 D43 0.00619 -0.00013 0.00010 -0.00702 -0.00692 -0.00073 D44 3.14110 -0.00024 0.00087 -0.00758 -0.00670 3.13439 D45 0.01781 -0.00002 -0.00008 -0.00068 -0.00076 0.01705 D46 3.14078 -0.00000 0.00018 -0.00009 0.00009 3.14086 D47 -3.13338 -0.00018 0.00123 -0.00522 -0.00398 -3.13736 D48 -0.01041 -0.00017 0.00149 -0.00463 -0.00314 -0.01355 D49 -0.60372 -0.00016 -0.00141 -0.01050 -0.01192 -0.61564 D50 1.52431 -0.00027 -0.00133 -0.01236 -0.01370 1.51061 D51 -2.70245 -0.00015 -0.00135 -0.01135 -0.01270 -2.71515 D52 2.54739 0.00000 -0.00271 -0.00601 -0.00873 2.53867 D53 -1.60776 -0.00011 -0.00264 -0.00787 -0.01051 -1.61827 D54 0.44867 0.00001 -0.00265 -0.00686 -0.00951 0.43916 D55 -0.03103 0.00001 -0.00035 0.00119 0.00084 -0.03019 D56 3.11212 -0.00013 0.00031 -0.00326 -0.00296 3.10916 D57 3.12864 0.00000 -0.00060 0.00063 0.00003 3.12867 D58 -0.01140 -0.00014 0.00006 -0.00382 -0.00377 -0.01517 D59 0.96479 -0.00010 0.00025 0.00157 0.00181 0.96661 D60 3.03174 0.00007 0.00015 0.00262 0.00276 3.03450 D61 -1.07584 -0.00009 0.00006 0.00030 0.00036 -1.07548 D62 -1.15753 -0.00009 0.00025 0.00278 0.00303 -1.15450 D63 0.90941 0.00007 0.00016 0.00383 0.00399 0.91340 D64 3.08502 -0.00008 0.00007 0.00152 0.00158 3.08660 D65 3.08902 -0.00008 0.00014 0.00239 0.00253 3.09155 D66 -1.12722 0.00008 0.00005 0.00344 0.00348 -1.12374 D67 1.04838 -0.00007 -0.00004 0.00112 0.00108 1.04946 D68 -0.87975 -0.00005 0.00104 0.00396 0.00500 -0.87475 D69 -3.02023 0.00007 0.00080 0.00586 0.00666 -3.01357 D70 1.25910 0.00002 0.00091 0.00569 0.00659 1.26569 D71 -3.01389 0.00004 0.00120 0.00513 0.00633 -3.00756 D72 1.12882 0.00015 0.00096 0.00703 0.00798 1.13680 D73 -0.87504 0.00011 0.00106 0.00686 0.00792 -0.86712 D74 1.22950 -0.00005 0.00121 0.00445 0.00565 1.23515 D75 -0.91098 0.00007 0.00097 0.00634 0.00731 -0.90367 D76 -2.91484 0.00002 0.00107 0.00618 0.00724 -2.90759 D77 0.39933 0.00003 -0.00120 -0.00160 -0.00281 0.39652 D78 -2.73619 0.00014 -0.00191 -0.00110 -0.00301 -2.73920 D79 2.54204 -0.00001 -0.00089 -0.00230 -0.00319 2.53885 D80 -0.59348 0.00009 -0.00159 -0.00180 -0.00339 -0.59687 D81 -1.74622 -0.00013 -0.00103 -0.00342 -0.00444 -1.75066 D82 1.40144 -0.00002 -0.00173 -0.00291 -0.00464 1.39680 Item Value Threshold Converged? Maximum Force 0.003069 0.000450 NO RMS Force 0.000577 0.000300 NO Maximum Displacement 0.256477 0.001800 NO RMS Displacement 0.065198 0.001200 NO Predicted change in Energy=-2.856429D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.449923 0.869872 0.429325 2 1 0 1.200557 1.376828 1.351667 3 1 0 0.682152 0.151981 0.186150 4 1 0 1.534231 1.595435 -0.371023 5 8 0 2.693802 0.215176 0.637306 6 15 0 3.238995 -0.729739 -0.552888 7 7 0 4.062705 0.273293 -1.525674 8 8 0 2.197792 -1.521556 -1.177307 9 8 0 4.270535 -1.561259 0.343148 10 6 0 4.738269 -2.832407 -0.127299 11 1 0 5.372654 -2.693528 -0.988758 12 1 0 5.310610 -3.263304 0.679985 13 1 0 3.896156 -3.461953 -0.367757 14 16 0 5.527556 0.700508 -1.482988 15 6 0 5.638911 1.657365 0.066378 16 8 0 5.834584 1.705874 -2.456134 17 8 0 6.486802 -0.344716 -1.256873 18 6 0 5.561129 1.032380 1.269314 19 6 0 5.482974 1.812072 2.495483 20 6 0 5.596373 3.272327 2.446519 21 6 0 5.726705 3.854037 1.244906 22 6 0 5.730565 3.047621 0.052326 23 1 0 5.506108 -0.040337 1.318814 24 1 0 5.813442 4.919834 1.144695 25 1 0 5.805430 3.526115 -0.909146 26 6 0 5.572868 4.007433 3.761667 27 6 0 4.635637 3.319491 4.742908 28 7 0 5.049038 1.863019 4.890025 29 6 0 5.229851 1.155356 3.621229 30 1 0 6.578671 4.056074 4.173223 31 1 0 5.237915 5.027620 3.627080 32 1 0 4.671210 3.754305 5.730425 33 1 0 4.358349 1.372135 5.446048 34 1 0 5.134367 0.088382 3.690415 35 1 0 3.615511 3.303022 4.387838 36 1 0 5.910623 1.805243 5.424973 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081620 0.000000 3 H 1.078876 1.768452 0.000000 4 H 1.083562 1.768273 1.766364 0.000000 5 O 1.420957 2.022258 2.062588 2.065538 0.000000 6 P 2.593121 3.495737 2.803757 2.888897 1.614516 7 N 3.317312 4.205802 3.791200 3.078061 2.560421 8 O 2.976491 3.973766 2.637595 3.287254 2.560290 9 O 3.724739 4.367405 3.979489 4.238174 2.393395 10 C 4.982963 5.693892 5.045484 5.470927 3.748630 11 H 5.486037 6.281065 5.610539 5.788808 4.275616 12 H 5.661350 6.234943 5.773272 6.242836 4.353083 13 H 5.038264 5.799695 4.867972 5.581745 3.997134 14 S 4.506963 5.216857 5.154109 4.240755 3.572304 15 C 4.277791 4.629218 5.181697 4.128383 3.328594 16 O 5.315075 6.006815 5.995315 4.780472 4.653608 17 O 5.448728 6.141057 6.001916 5.392298 4.276476 18 C 4.199287 4.374931 5.074719 4.384478 3.047757 19 C 4.628418 4.453858 5.580037 4.884297 3.712463 20 C 5.199414 4.910684 6.244629 5.220297 4.587411 21 C 5.278378 5.160812 6.346156 5.028851 4.775876 22 C 4.817533 5.000082 5.821437 4.460638 4.193672 23 H 4.251154 4.532903 4.958878 4.615962 2.904963 24 H 5.996186 5.820176 7.069750 5.626782 5.667752 25 H 5.274236 5.561975 6.231567 4.718075 4.799589 26 C 6.160152 5.643164 7.181082 6.261585 5.694899 27 C 5.895457 5.203291 6.813751 6.224418 5.501224 28 N 5.817028 5.250444 6.642573 6.332779 5.133044 29 C 4.955564 4.629814 5.786890 5.457962 4.027317 30 H 7.104415 6.638046 8.118351 7.221585 6.507489 31 H 6.470038 5.899665 7.507785 6.440652 6.210546 32 H 6.840929 6.072179 7.721937 7.192289 6.509642 33 H 5.820543 5.170651 6.532207 6.470226 5.218550 34 H 4.982024 4.754440 5.666228 5.632714 3.910743 35 H 5.126385 4.331347 6.015633 5.467571 4.944778 36 H 6.762341 6.241801 7.583894 7.265699 5.983143 6 7 8 9 10 6 P 0.000000 7 N 1.622000 0.000000 8 O 1.449475 2.611655 0.000000 9 O 1.599494 2.627027 2.570919 0.000000 10 C 2.617282 3.472350 3.045467 1.433845 0.000000 11 H 2.932397 3.287290 3.389516 2.066561 1.078816 12 H 3.497216 4.350830 4.021549 2.022912 1.079331 13 H 2.816226 3.914150 2.702768 2.063536 1.078565 14 S 2.854506 1.526474 4.014765 3.167091 3.865534 15 C 3.441126 2.633384 4.847018 3.508361 4.583308 16 O 4.036290 2.461219 5.027718 4.577815 5.217410 17 O 3.345458 2.516036 4.448246 2.991971 3.243750 18 C 3.437701 3.260897 4.880633 3.041444 4.190967 19 C 4.559475 4.533730 5.949360 4.181139 5.385607 20 C 5.529033 5.208134 6.903896 5.435584 6.680469 21 C 5.516499 4.823561 6.871487 5.679703 6.896991 22 C 4.565376 3.601214 5.905071 4.843351 5.965874 23 H 3.019660 3.205135 4.401089 2.189012 3.236739 24 H 6.436399 5.637934 7.743134 6.710262 7.929137 25 H 4.982549 3.741396 6.210148 5.459443 6.494683 26 C 6.819321 6.646832 8.145816 6.662783 7.912271 27 C 6.811191 6.993046 8.026691 6.581255 7.846993 28 N 6.294755 6.682909 7.509825 5.745071 6.878745 29 C 4.994031 5.350783 6.275762 4.364184 5.495032 30 H 7.509565 7.288137 8.884269 7.179931 8.326629 31 H 7.390196 7.108841 8.672727 7.425185 8.724966 32 H 7.850981 8.070854 9.037105 7.578820 8.814885 33 H 6.454305 7.063976 7.543891 5.886604 6.991760 34 H 4.718832 5.328249 5.908476 3.830368 4.823157 35 H 6.388716 6.659494 7.500488 6.360016 7.700035 36 H 7.021292 7.353445 8.273016 6.312540 7.328706 11 12 13 14 15 11 H 0.000000 12 H 1.764426 0.000000 13 H 1.776560 1.771414 0.000000 14 S 3.433328 4.520766 4.607742 0.000000 15 C 4.484916 4.969635 5.425226 1.824421 0.000000 16 O 4.660613 5.899366 5.901292 1.432494 2.530555 17 O 2.613452 3.694997 4.149596 1.436584 2.545239 18 C 4.360826 4.343152 5.064698 2.772442 1.357833 19 C 5.696713 5.393068 6.207372 4.131077 2.439017 20 C 6.887860 6.776192 7.494092 4.696810 2.876628 21 C 6.927136 7.151839 7.712023 4.174424 2.494395 22 C 5.845747 6.355950 6.776141 2.812000 1.393345 23 H 3.518825 3.291480 4.140522 2.898173 2.113864 24 H 7.918914 8.211732 8.730283 4.978872 3.440485 25 H 6.235190 6.990450 7.264401 2.896647 2.114616 26 C 8.216417 7.901212 8.698001 6.200340 4.379766 27 C 8.339760 7.765057 8.523714 6.812956 5.063512 28 N 7.444927 6.638677 7.571573 6.495823 4.863930 29 C 6.007186 5.308671 6.245822 5.133084 3.613352 30 H 8.582404 8.208775 9.183524 6.660135 4.848003 31 H 8.996680 8.799436 9.477968 6.702283 4.919148 32 H 9.338843 8.669637 9.479604 7.879869 6.116783 33 H 7.678878 6.716357 7.575114 7.059013 5.537332 34 H 5.448896 4.508608 5.532341 5.224308 3.981196 35 H 8.243419 7.729047 8.274015 6.700418 5.047510 36 H 7.852661 6.968865 8.084376 7.006219 5.367517 16 17 18 19 20 16 O 0.000000 17 O 2.463439 0.000000 18 C 3.795699 3.022397 0.000000 19 C 4.965221 4.442925 1.455170 0.000000 20 C 5.152332 5.252711 2.530695 1.465470 0.000000 21 C 4.280647 4.946329 2.826616 2.406858 1.341360 22 C 2.846661 3.714007 2.360289 2.748982 2.408456 23 H 4.172215 2.772827 1.075267 2.194653 3.500515 24 H 4.826588 5.825498 3.897626 3.404706 2.110959 25 H 2.388995 3.945695 3.320253 3.825365 3.371735 26 C 6.635263 6.705387 3.881095 2.535924 1.506834 27 C 7.474452 7.269841 4.260665 2.835702 2.489706 28 N 7.389711 6.687721 3.749900 2.434076 2.873404 29 C 6.132138 5.256046 2.378313 1.327649 2.448642 30 H 7.072870 6.990088 4.314024 3.008473 2.135574 31 H 6.956688 7.367137 4.650319 3.417647 2.145523 32 H 8.518759 8.301848 5.301164 3.859543 3.445615 33 H 8.045814 7.239271 4.359727 3.188127 3.760399 34 H 6.394267 5.147069 2.633437 2.126146 3.449382 35 H 7.369879 7.308424 4.320467 3.048172 2.773711 36 H 7.882100 7.042824 4.241339 2.960547 3.335008 21 22 23 24 25 21 C 0.000000 22 C 1.439642 0.000000 23 H 3.901316 3.345125 0.000000 24 H 1.074007 2.169175 4.972732 0.000000 25 H 2.180291 1.076563 4.215800 2.482092 0.000000 26 C 2.526120 3.834752 4.728258 2.781887 4.701303 27 C 3.702996 4.824349 4.875508 4.110409 5.775536 28 N 4.208358 5.027037 4.072496 4.894480 6.080164 29 C 3.629966 4.070437 2.609045 4.543688 5.145492 30 H 3.056420 4.326437 5.106723 3.240932 5.168098 31 H 2.700179 4.116062 5.575321 2.550508 4.811854 32 H 4.609110 5.819144 5.878662 4.867450 6.739616 33 H 5.067724 5.812269 4.510708 5.762387 6.864558 34 H 4.528966 4.727393 2.404007 5.503160 5.781374 35 H 3.826065 4.830668 4.916433 4.238274 5.736162 36 H 4.658792 5.517360 4.519993 5.294422 6.564566 26 27 28 29 30 26 C 0.000000 27 C 1.521348 0.000000 28 N 2.479134 1.521136 0.000000 29 C 2.876061 2.508931 1.464009 0.000000 30 H 1.087834 2.154640 2.768226 3.246256 0.000000 31 H 1.082169 2.127325 3.412536 3.872277 1.743502 32 H 2.180153 1.079592 2.103803 3.393423 2.480795 33 H 3.355143 2.088897 1.013498 2.033832 3.708563 34 H 3.944150 3.434609 2.143754 1.073470 4.249906 35 H 2.172448 1.080279 2.093036 2.793967 3.064875 36 H 2.780343 2.093741 1.015793 2.034525 2.660716 31 32 33 34 35 31 H 0.000000 32 H 2.523201 0.000000 33 H 4.176703 2.419397 0.000000 34 H 4.940729 4.220799 2.309215 0.000000 35 H 2.487003 1.766549 2.323777 3.623152 0.000000 36 H 3.750822 2.329869 1.611701 2.561030 2.930278 36 36 H 0.000000 Stoichiometry C11H16N2O5PS(1+) Framework group C1[X(C11H16N2O5PS)] Deg. of freedom 102 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 0.865129 -1.893158 -2.436248 2 1 0 -0.099401 -2.327230 -2.662444 3 1 0 1.646960 -2.605548 -2.648886 4 1 0 1.011758 -1.003874 -3.037730 5 8 0 0.858470 -1.561026 -1.054669 6 15 0 2.236895 -1.008142 -0.421483 7 7 0 2.195113 0.591533 -0.686389 8 8 0 3.409922 -1.710194 -0.903260 9 8 0 1.857444 -1.300443 1.104610 10 6 0 2.903630 -1.381403 2.081776 11 1 0 3.346795 -0.408396 2.225663 12 1 0 2.437990 -1.708053 2.999073 13 1 0 3.644037 -2.097258 1.761383 14 16 0 1.604296 1.713121 0.163964 15 6 0 -0.187650 1.373657 0.116999 16 8 0 1.665571 2.986947 -0.488457 17 8 0 1.881472 1.654644 1.572341 18 6 0 -0.704302 0.306228 0.778343 19 6 0 -2.102710 -0.056265 0.603490 20 6 0 -2.986580 0.791085 -0.201726 21 6 0 -2.454915 1.868890 -0.797473 22 6 0 -1.050681 2.151152 -0.652475 23 1 0 -0.071020 -0.306186 1.394868 24 1 0 -3.051688 2.527293 -1.400679 25 1 0 -0.627355 3.001595 -1.158963 26 6 0 -4.436398 0.388736 -0.283519 27 6 0 -4.571997 -1.126543 -0.290004 28 7 0 -3.871521 -1.695283 0.934628 29 6 0 -2.505643 -1.206170 1.130761 30 1 0 -4.982866 0.811726 0.556620 31 1 0 -4.893855 0.776674 -1.184255 32 1 0 -5.599295 -1.454891 -0.241381 33 1 0 -3.853996 -2.706713 0.872332 34 1 0 -1.882736 -1.852702 1.719250 35 1 0 -4.085482 -1.574941 -1.143963 36 1 0 -4.417477 -1.489721 1.766200 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4618195 0.2186129 0.1854140 Standard basis: 6-31G(d) (6D, 7F) There are 340 symmetry adapted cartesian basis functions of A symmetry. There are 340 symmetry adapted basis functions of A symmetry. 340 basis functions, 672 primitive gaussians, 340 cartesian basis functions 83 alpha electrons 83 beta electrons nuclear repulsion energy 2091.5066866092 Hartrees. NAtoms= 36 NActive= 36 NUniq= 36 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= 340 RedAO= T EigKep= 3.94D-04 NBF= 340 NBsUse= 340 1.00D-06 EigRej= -1.00D+00 NBFU= 340 Initial guess from the checkpoint file: "gau.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999944 0.002411 -0.004923 0.009030 Ang= 1.21 deg. ExpMin= 9.98D-02 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 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) = -1646.91937221 A.U. after 14 cycles NFock= 14 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 0.000644502 0.000748564 -0.000827729 2 1 0.000018122 0.000031760 0.000417815 3 1 -0.000033330 -0.000073901 0.000104425 4 1 -0.000234841 -0.000372439 0.000310420 5 8 -0.000680946 0.000179143 0.001721949 6 15 0.000373031 0.002066724 -0.003849276 7 7 -0.000455886 -0.003195561 0.000114859 8 8 0.000350304 0.000224172 0.000579816 9 8 0.000419944 -0.002428020 0.000525861 10 6 0.000015356 0.001198048 -0.000363945 11 1 -0.000140733 -0.000188815 0.000131908 12 1 -0.000146649 -0.000223263 0.000223112 13 1 -0.000050420 -0.000103533 0.000099989 14 16 -0.000766641 0.001282490 0.001457854 15 6 0.000410602 0.000951719 -0.000154589 16 8 0.000140503 -0.000061283 -0.000847205 17 8 0.000053649 0.000315237 -0.000095685 18 6 0.000860610 0.000015381 0.000147885 19 6 -0.000096783 0.000221160 -0.001122959 20 6 -0.000206799 0.001043549 0.000122350 21 6 -0.000049049 -0.000424343 -0.000570757 22 6 -0.000075062 -0.000128785 0.000623933 23 1 -0.000332881 -0.000138731 0.000072478 24 1 -0.000009497 0.000017037 0.000063600 25 1 0.000035536 -0.000025199 -0.000135573 26 6 0.000152541 -0.000005267 -0.000340353 27 6 -0.000071086 -0.000155912 0.000064984 28 7 -0.000196814 0.000176938 0.000090185 29 6 0.000448756 -0.000690425 0.001478912 30 1 -0.000048900 -0.000058982 0.000070179 31 1 0.000051635 0.000023223 -0.000020638 32 1 0.000033423 -0.000024984 0.000020010 33 1 -0.000043343 0.000048847 -0.000036320 34 1 -0.000379546 -0.000099440 -0.000121044 35 1 0.000022628 -0.000010949 0.000043250 36 1 -0.000011938 -0.000134160 0.000000299 ------------------------------------------------------------------- Cartesian Forces: Max 0.003849276 RMS 0.000731898 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003308459 RMS 0.000525483 Search for a local minimum. Step number 29 out of a maximum of 195 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 26 27 28 29 DE= -3.11D-04 DEPred=-2.86D-04 R= 1.09D+00 TightC=F SS= 1.41D+00 RLast= 2.69D-01 DXNew= 2.0505D+00 8.0559D-01 Trust test= 1.09D+00 RLast= 2.69D-01 DXMaxT set to 1.22D+00 ITU= 1 1 1 0 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 ITU= 0 0 0 0 1 1 0 1 0 Eigenvalues --- 0.00184 0.00254 0.00308 0.00485 0.00610 Eigenvalues --- 0.00745 0.00816 0.01048 0.01211 0.01289 Eigenvalues --- 0.01352 0.01643 0.01678 0.01796 0.01900 Eigenvalues --- 0.02159 0.02195 0.02436 0.03454 0.03760 Eigenvalues --- 0.04458 0.04619 0.05201 0.05796 0.06140 Eigenvalues --- 0.07788 0.08002 0.09053 0.09793 0.09805 Eigenvalues --- 0.09908 0.10149 0.10190 0.10504 0.10847 Eigenvalues --- 0.12198 0.13003 0.13714 0.13968 0.15408 Eigenvalues --- 0.15762 0.15936 0.15951 0.15998 0.16019 Eigenvalues --- 0.16063 0.16153 0.16381 0.16504 0.16668 Eigenvalues --- 0.17406 0.18702 0.19229 0.19840 0.21260 Eigenvalues --- 0.21829 0.22574 0.23087 0.23626 0.23855 Eigenvalues --- 0.23903 0.24522 0.25061 0.26457 0.27092 Eigenvalues --- 0.28371 0.29677 0.30814 0.32199 0.33060 Eigenvalues --- 0.33323 0.33442 0.33582 0.33591 0.33710 Eigenvalues --- 0.33741 0.34055 0.34319 0.34391 0.34752 Eigenvalues --- 0.34866 0.34918 0.35062 0.35671 0.35952 Eigenvalues --- 0.37287 0.37900 0.37967 0.38533 0.41508 Eigenvalues --- 0.41931 0.42987 0.46767 0.47665 0.50498 Eigenvalues --- 0.51893 0.54671 0.58014 0.58731 0.66855 Eigenvalues --- 0.72894 1.14290 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 29 28 RFO step: Lambda=-3.22723473D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.83884 -0.83884 Iteration 1 RMS(Cart)= 0.07728384 RMS(Int)= 0.00158406 Iteration 2 RMS(Cart)= 0.00278235 RMS(Int)= 0.00001040 Iteration 3 RMS(Cart)= 0.00000526 RMS(Int)= 0.00000982 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000982 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04397 0.00037 0.00003 0.00129 0.00133 2.04529 R2 2.03878 0.00005 -0.00071 0.00035 -0.00036 2.03842 R3 2.04764 -0.00050 -0.00056 -0.00023 -0.00079 2.04684 R4 2.68522 -0.00019 0.00212 -0.00199 0.00013 2.68535 R5 3.05099 0.00167 0.00346 0.00801 0.01147 3.06246 R6 3.06514 -0.00148 0.00440 -0.00622 -0.00182 3.06331 R7 2.73911 -0.00062 0.00010 -0.00047 -0.00038 2.73874 R8 3.02261 0.00132 -0.00803 0.00254 -0.00548 3.01712 R9 2.88462 0.00055 0.00319 0.00186 0.00505 2.88966 R10 2.70957 -0.00074 0.00138 -0.00037 0.00101 2.71058 R11 2.03867 -0.00021 -0.00048 0.00086 0.00038 2.03905 R12 2.03964 0.00018 -0.00101 0.00075 -0.00026 2.03938 R13 2.03819 0.00008 -0.00052 0.00071 0.00020 2.03839 R14 3.44766 0.00060 -0.00232 0.00144 -0.00088 3.44678 R15 2.70702 0.00056 -0.00102 0.00185 0.00083 2.70785 R16 2.71475 -0.00021 -0.00124 0.00089 -0.00035 2.71440 R17 2.56593 0.00034 -0.00221 0.00246 0.00025 2.56619 R18 2.63304 -0.00032 0.00079 -0.00202 -0.00122 2.63182 R19 2.74987 0.00020 -0.00215 0.00236 0.00021 2.75008 R20 2.03196 0.00016 0.00004 -0.00075 -0.00071 2.03125 R21 2.76934 0.00054 -0.00048 0.00062 0.00014 2.76947 R22 2.50889 0.00144 -0.00445 0.00223 -0.00222 2.50668 R23 2.53480 -0.00003 -0.00109 0.00214 0.00105 2.53585 R24 2.84750 -0.00013 -0.00030 -0.00058 -0.00088 2.84662 R25 2.72053 -0.00044 0.00028 -0.00051 -0.00023 2.72030 R26 2.02958 0.00001 0.00007 -0.00009 -0.00002 2.02956 R27 2.03441 0.00011 0.00004 0.00011 0.00015 2.03456 R28 2.87493 0.00030 -0.00097 0.00131 0.00034 2.87527 R29 2.05571 -0.00002 0.00010 -0.00004 0.00005 2.05576 R30 2.04500 0.00001 -0.00049 0.00042 -0.00007 2.04493 R31 2.87453 0.00001 -0.00131 0.00003 -0.00128 2.87325 R32 2.04013 0.00001 -0.00008 0.00023 0.00015 2.04028 R33 2.04143 -0.00004 -0.00026 0.00018 -0.00008 2.04136 R34 2.76658 -0.00001 0.00067 -0.00003 0.00064 2.76722 R35 1.91523 -0.00001 -0.00021 0.00023 0.00002 1.91525 R36 1.91957 -0.00000 -0.00016 0.00014 -0.00002 1.91955 R37 2.02856 0.00012 -0.00017 0.00033 0.00016 2.02872 A1 1.91773 -0.00003 -0.00011 -0.00075 -0.00086 1.91687 A2 1.91129 0.00012 0.00035 -0.00005 0.00031 1.91159 A3 1.86811 -0.00032 -0.00079 0.00040 -0.00039 1.86772 A4 1.91182 -0.00004 -0.00016 -0.00085 -0.00102 1.91080 A5 1.92769 -0.00012 0.00147 -0.00152 -0.00005 1.92764 A6 1.92679 0.00039 -0.00077 0.00280 0.00202 1.92881 A7 2.04582 0.00091 -0.00491 0.00142 -0.00349 2.04233 A8 1.82522 0.00026 0.00367 0.00118 0.00484 1.83006 A9 1.97656 0.00035 -0.00403 -0.00430 -0.00832 1.96824 A10 1.68008 -0.00056 -0.00746 0.00651 -0.00095 1.67913 A11 2.03113 -0.00032 -0.00109 -0.00211 -0.00322 2.02791 A12 1.90704 0.00161 0.00152 -0.00004 0.00148 1.90852 A13 2.00490 -0.00122 0.00613 0.00025 0.00637 2.01127 A14 2.27003 0.00331 -0.01039 0.00017 -0.01022 2.25981 A15 2.07997 -0.00036 0.00106 0.00341 0.00447 2.08444 A16 1.91739 0.00034 -0.00833 0.00204 -0.00630 1.91109 A17 1.85616 -0.00002 -0.00344 0.00306 -0.00040 1.85576 A18 1.91337 -0.00010 -0.00245 0.00311 0.00065 1.91401 A19 1.91434 0.00009 0.00319 0.00021 0.00337 1.91771 A20 1.93504 -0.00005 0.00911 -0.00381 0.00530 1.94033 A21 1.92597 -0.00025 0.00137 -0.00430 -0.00294 1.92303 A22 1.80195 0.00156 -0.00830 0.00736 -0.00094 1.80102 A23 1.96395 -0.00058 0.00155 -0.00249 -0.00095 1.96300 A24 2.02812 -0.00013 -0.00172 -0.00096 -0.00266 2.02546 A25 1.76782 -0.00023 -0.00083 0.00591 0.00507 1.77288 A26 1.77948 0.00010 0.00695 -0.00469 0.00226 1.78174 A27 2.06513 -0.00025 0.00139 -0.00219 -0.00082 2.06431 A28 2.10303 0.00050 -0.00129 -0.00283 -0.00414 2.09889 A29 2.11620 -0.00043 -0.00053 0.00257 0.00201 2.11820 A30 2.06231 -0.00008 0.00154 -0.00001 0.00152 2.06383 A31 2.09782 -0.00012 -0.00125 0.00066 -0.00059 2.09722 A32 2.09775 0.00014 0.00180 0.00063 0.00243 2.10018 A33 2.08633 -0.00003 -0.00080 -0.00095 -0.00175 2.08458 A34 2.09623 -0.00005 0.00045 -0.00141 -0.00097 2.09527 A35 2.04844 0.00016 -0.00082 0.00134 0.00052 2.04896 A36 2.13645 -0.00011 0.00001 -0.00006 -0.00008 2.13637 A37 2.05961 -0.00018 0.00106 -0.00029 0.00077 2.06038 A38 2.04400 -0.00006 -0.00064 -0.00047 -0.00115 2.04285 A39 2.17951 0.00024 -0.00044 0.00087 0.00044 2.17994 A40 2.09373 0.00011 -0.00135 0.00107 -0.00028 2.09344 A41 2.11974 -0.00012 0.00003 -0.00044 -0.00041 2.11934 A42 2.06958 0.00001 0.00133 -0.00066 0.00067 2.07025 A43 2.15361 0.00030 -0.00086 0.00005 -0.00081 2.15280 A44 2.04548 -0.00023 -0.00240 0.00010 -0.00231 2.04318 A45 2.08409 -0.00007 0.00327 -0.00014 0.00312 2.08721 A46 1.93044 0.00011 -0.00126 0.00050 -0.00079 1.92965 A47 1.91515 0.00004 0.00019 -0.00018 0.00002 1.91517 A48 1.93498 -0.00008 0.00069 -0.00051 0.00019 1.93517 A49 1.92389 -0.00011 -0.00063 0.00053 -0.00009 1.92380 A50 1.89212 0.00002 0.00082 -0.00046 0.00038 1.89250 A51 1.86615 0.00002 0.00025 0.00010 0.00034 1.86649 A52 1.90490 0.00026 -0.00045 0.00050 0.00002 1.90493 A53 1.96877 -0.00002 -0.00152 0.00061 -0.00091 1.96786 A54 1.95697 -0.00008 0.00010 0.00068 0.00079 1.95776 A55 1.86316 -0.00015 0.00164 -0.00164 0.00001 1.86317 A56 1.84817 -0.00005 0.00117 -0.00077 0.00040 1.84857 A57 1.91549 0.00004 -0.00067 0.00041 -0.00026 1.91523 A58 1.99607 0.00005 0.00166 0.00039 0.00203 1.99810 A59 1.90880 -0.00006 0.00001 0.00045 0.00047 1.90928 A60 1.91336 0.00008 0.00013 -0.00090 -0.00076 1.91260 A61 1.90235 0.00004 -0.00197 0.00178 -0.00018 1.90217 A62 1.90092 -0.00012 0.00004 -0.00149 -0.00145 1.89947 A63 1.83544 -0.00000 -0.00002 -0.00028 -0.00031 1.83513 A64 2.11684 -0.00016 0.00027 0.00050 0.00074 2.11758 A65 2.16912 0.00002 0.00013 -0.00080 -0.00066 2.16847 A66 1.99721 0.00014 -0.00040 0.00028 -0.00012 1.99709 D1 3.05133 -0.00007 -0.00278 0.01371 0.01092 3.06226 D2 0.96411 0.00023 -0.00301 0.01523 0.01222 0.97633 D3 -1.15290 0.00010 -0.00326 0.01545 0.01219 -1.14071 D4 1.52051 -0.00067 0.02964 0.01274 0.04239 1.56289 D5 -0.70800 -0.00069 0.03095 0.01740 0.04837 -0.65963 D6 -2.81126 0.00091 0.02967 0.01507 0.04472 -2.76654 D7 1.54061 -0.00199 -0.04902 -0.02540 -0.07442 1.46619 D8 -2.54790 -0.00154 -0.05209 -0.03152 -0.08359 -2.63149 D9 -0.24204 -0.00202 -0.04275 -0.03312 -0.07588 -0.31793 D10 2.79973 -0.00037 0.05641 -0.02078 0.03562 2.83535 D11 -1.60107 0.00006 0.05773 -0.01689 0.04082 -1.56025 D12 0.71851 0.00003 0.06313 -0.01971 0.04346 0.76196 D13 -1.15419 -0.00136 0.03006 -0.00927 0.02078 -1.13342 D14 -3.04579 -0.00167 0.03470 -0.01890 0.01580 -3.02998 D15 0.77741 -0.00034 0.03252 -0.01078 0.02175 0.79916 D16 1.19604 0.00002 0.08273 0.01385 0.09657 1.29261 D17 -3.01664 0.00030 0.08006 0.01694 0.09701 -2.91962 D18 -0.93446 -0.00007 0.07839 0.01525 0.09364 -0.84081 D19 1.23640 0.00012 0.02641 -0.02534 0.00107 1.23747 D20 -1.84239 0.00018 0.03202 -0.02014 0.01186 -1.83052 D21 -3.01111 -0.00006 0.02492 -0.02337 0.00156 -3.00955 D22 0.19329 0.00001 0.03053 -0.01817 0.01235 0.20564 D23 -0.87367 -0.00038 0.02868 -0.02526 0.00345 -0.87022 D24 2.33073 -0.00032 0.03429 -0.02006 0.01424 2.34497 D25 -3.00780 0.00019 0.01185 0.00196 0.01379 -2.99401 D26 0.07902 -0.00011 0.00607 0.00939 0.01545 0.09446 D27 0.07289 0.00012 0.00635 -0.00299 0.00336 0.07625 D28 -3.12348 -0.00018 0.00057 0.00444 0.00501 -3.11846 D29 3.06335 -0.00008 -0.00920 -0.00094 -0.01017 3.05318 D30 -0.07604 -0.00008 -0.00607 -0.00516 -0.01126 -0.08731 D31 -0.01686 -0.00003 -0.00363 0.00424 0.00061 -0.01625 D32 3.12693 -0.00003 -0.00050 0.00002 -0.00048 3.12645 D33 -0.08598 -0.00013 -0.00644 0.00090 -0.00554 -0.09151 D34 2.98841 -0.00018 -0.01259 -0.00117 -0.01375 2.97466 D35 3.11003 0.00016 -0.00077 -0.00653 -0.00731 3.10272 D36 -0.09877 0.00011 -0.00692 -0.00860 -0.01552 -0.11429 D37 0.03832 0.00007 0.00346 0.00027 0.00373 0.04205 D38 -3.09146 0.00007 0.00595 -0.00844 -0.00248 -3.09395 D39 -3.03257 0.00010 0.00995 0.00240 0.01235 -3.02023 D40 0.12083 0.00011 0.01244 -0.00631 0.00613 0.12696 D41 -3.07345 0.00001 0.00048 0.01236 0.01283 -3.06062 D42 0.06167 -0.00021 0.00066 0.00776 0.00841 0.07008 D43 -0.00073 -0.00004 -0.00581 0.01018 0.00437 0.00364 D44 3.13439 -0.00025 -0.00562 0.00558 -0.00005 3.13435 D45 0.01705 0.00002 -0.00064 0.00076 0.00012 0.01717 D46 3.14086 -0.00001 0.00007 -0.00133 -0.00126 3.13960 D47 -3.13736 0.00001 -0.00334 0.01019 0.00686 -3.13051 D48 -0.01355 -0.00002 -0.00263 0.00811 0.00547 -0.00807 D49 -0.61564 0.00000 -0.01000 0.00118 -0.00881 -0.62445 D50 1.51061 -0.00004 -0.01149 0.00206 -0.00944 1.50118 D51 -2.71515 -0.00004 -0.01065 0.00176 -0.00889 -2.72404 D52 2.53867 0.00001 -0.00732 -0.00818 -0.01550 2.52316 D53 -1.61827 -0.00003 -0.00882 -0.00730 -0.01612 -1.63439 D54 0.43916 -0.00003 -0.00798 -0.00760 -0.01558 0.42358 D55 -0.03019 -0.00005 0.00070 -0.00313 -0.00244 -0.03263 D56 3.10916 -0.00004 -0.00249 0.00118 -0.00132 3.10783 D57 3.12867 -0.00001 0.00003 -0.00111 -0.00108 3.12759 D58 -0.01517 -0.00001 -0.00316 0.00320 0.00003 -0.01514 D59 0.96661 0.00008 0.00152 0.00048 0.00199 0.96860 D60 3.03450 0.00005 0.00232 -0.00086 0.00146 3.03596 D61 -1.07548 0.00002 0.00030 0.00071 0.00101 -1.07446 D62 -1.15450 0.00003 0.00254 0.00001 0.00256 -1.15194 D63 0.91340 0.00000 0.00334 -0.00132 0.00202 0.91542 D64 3.08660 -0.00003 0.00133 0.00025 0.00158 3.08818 D65 3.09155 0.00006 0.00212 -0.00014 0.00198 3.09353 D66 -1.12374 0.00003 0.00292 -0.00147 0.00144 -1.12230 D67 1.04946 0.00000 0.00091 0.00010 0.00100 1.05046 D68 -0.87475 0.00008 0.00420 0.00339 0.00759 -0.86716 D69 -3.01357 0.00003 0.00559 0.00045 0.00604 -3.00754 D70 1.26569 0.00002 0.00553 0.00103 0.00656 1.27225 D71 -3.00756 0.00004 0.00531 0.00336 0.00867 -2.99889 D72 1.13680 0.00000 0.00670 0.00041 0.00711 1.14391 D73 -0.86712 -0.00001 0.00664 0.00099 0.00764 -0.85948 D74 1.23515 0.00009 0.00474 0.00403 0.00877 1.24392 D75 -0.90367 0.00005 0.00613 0.00108 0.00721 -0.89646 D76 -2.90759 0.00003 0.00608 0.00166 0.00774 -2.89986 D77 0.39652 -0.00011 -0.00236 -0.00847 -0.01083 0.38569 D78 -2.73920 0.00009 -0.00253 -0.00429 -0.00682 -2.74602 D79 2.53885 -0.00012 -0.00268 -0.00625 -0.00893 2.52992 D80 -0.59687 0.00008 -0.00284 -0.00207 -0.00492 -0.60179 D81 -1.75066 -0.00016 -0.00373 -0.00644 -0.01016 -1.76082 D82 1.39680 0.00004 -0.00389 -0.00225 -0.00615 1.39066 Item Value Threshold Converged? Maximum Force 0.003308 0.000450 NO RMS Force 0.000525 0.000300 NO Maximum Displacement 0.396456 0.001800 NO RMS Displacement 0.077983 0.001200 NO Predicted change in Energy=-1.705366D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.554956 0.897343 0.573651 2 1 0 1.375955 1.417334 1.505848 3 1 0 0.766543 0.182926 0.395946 4 1 0 1.584815 1.612091 -0.239641 5 8 0 2.805725 0.234941 0.700594 6 15 0 3.261824 -0.718510 -0.527903 7 7 0 4.082236 0.257450 -1.528994 8 8 0 2.154792 -1.449252 -1.111767 9 8 0 4.292723 -1.601680 0.312555 10 6 0 4.725163 -2.866381 -0.207991 11 1 0 5.420798 -2.704106 -1.016717 12 1 0 5.219703 -3.375880 0.604718 13 1 0 3.869813 -3.434730 -0.537965 14 16 0 5.550439 0.682621 -1.485523 15 6 0 5.658207 1.649665 0.057211 16 8 0 5.862360 1.675977 -2.470027 17 8 0 6.504022 -0.365597 -1.250648 18 6 0 5.576055 1.027910 1.261680 19 6 0 5.477189 1.811656 2.483896 20 6 0 5.581456 3.272469 2.429404 21 6 0 5.718622 3.850889 1.226345 22 6 0 5.738167 3.039921 0.037157 23 1 0 5.534319 -0.044740 1.317123 24 1 0 5.798013 4.916978 1.123297 25 1 0 5.817040 3.512215 -0.927145 26 6 0 5.533131 4.012026 3.740837 27 6 0 4.576134 3.327396 4.705452 28 7 0 4.987173 1.872511 4.867159 29 6 0 5.205172 1.159796 3.606671 30 1 0 6.530731 4.060800 4.171952 31 1 0 5.201820 5.032014 3.596382 32 1 0 4.592021 3.766704 5.691579 33 1 0 4.282874 1.381706 5.405928 34 1 0 5.115731 0.092423 3.679015 35 1 0 3.563200 3.309117 4.330557 36 1 0 5.834080 1.817998 5.425362 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082322 0.000000 3 H 1.078687 1.768340 0.000000 4 H 1.083143 1.768695 1.765234 0.000000 5 O 1.421025 2.022554 2.062468 2.066689 0.000000 6 P 2.595728 3.500639 2.809361 2.885681 1.620586 7 N 3.349287 4.228421 3.834679 3.120031 2.569251 8 O 2.950754 3.959269 2.620008 3.233775 2.558295 9 O 3.716000 4.364164 3.952937 4.238633 2.394768 10 C 4.982650 5.701285 5.033258 5.469872 3.758720 11 H 5.517649 6.301615 5.656205 5.826506 4.292525 12 H 5.629545 6.209777 5.704324 6.229383 4.344481 13 H 5.035982 5.825721 4.856944 5.548028 4.016566 14 S 4.500021 5.187911 5.164812 4.259380 3.537370 15 C 4.203495 4.526611 5.118050 4.084367 3.248391 16 O 5.331414 6.000192 6.034099 4.824530 4.633837 17 O 5.423683 6.088856 5.994231 5.397405 4.224381 18 C 4.081625 4.225175 4.959324 4.304094 2.935702 19 C 4.457456 4.234641 5.403932 4.754793 3.578117 20 C 5.029687 4.688360 6.071541 5.084664 4.463188 21 C 5.146412 4.985886 6.218247 4.924398 4.672950 22 C 4.730509 4.880444 5.745275 4.400642 4.111846 23 H 4.156393 4.411946 4.861284 4.557103 2.811326 24 H 5.870529 5.652296 6.946652 5.525479 5.572606 25 H 5.220661 5.480074 6.192111 4.689868 4.738995 26 C 5.963070 5.386067 6.969266 6.098615 5.563110 27 C 5.666079 4.911920 6.555343 6.028616 5.360645 28 N 5.582587 4.954442 6.376532 6.141927 4.980021 29 C 4.753122 4.375235 5.564571 5.301478 3.880462 30 H 6.907501 6.377126 7.907084 7.065438 6.368924 31 H 6.287449 5.663346 7.309454 6.284399 6.094158 32 H 6.606828 5.777799 7.451273 6.990351 6.369782 33 H 5.570192 4.864368 6.237112 6.261394 5.063319 34 H 4.792734 4.523712 5.449969 5.489319 3.771927 35 H 4.895307 4.042507 5.751132 5.261237 4.816737 36 H 6.534341 5.949622 7.324508 7.084555 5.830989 6 7 8 9 10 6 P 0.000000 7 N 1.621036 0.000000 8 O 1.449276 2.608055 0.000000 9 O 1.596593 2.625256 2.573455 0.000000 10 C 2.618598 3.452062 3.071135 1.434379 0.000000 11 H 2.973668 3.290136 3.500070 2.062731 1.079018 12 H 3.489661 4.364362 4.006481 2.022978 1.079192 13 H 2.783452 3.828767 2.685641 2.064536 1.078669 14 S 2.849203 1.529144 4.026784 3.167485 3.861164 15 C 3.419541 2.634007 4.821173 3.535674 4.619045 16 O 4.033385 2.463048 5.035671 4.577069 5.200293 17 O 3.340472 2.516091 4.484350 2.976801 3.241202 18 C 3.407088 3.257755 4.845061 3.076121 4.248465 19 C 4.514478 4.523797 5.882231 4.215275 5.449389 20 C 5.482177 5.196818 6.824703 5.468017 6.736065 21 C 5.476554 4.814816 6.801407 5.709527 6.940173 22 C 4.536228 3.596815 5.857753 4.869252 5.997556 23 H 3.003717 3.209400 4.392421 2.230421 3.307924 24 H 6.396674 5.629364 7.667950 6.739147 7.968941 25 H 4.958583 3.737012 6.169465 5.478349 6.511211 26 C 6.764536 6.631219 8.049007 6.693686 7.972362 27 C 6.744240 6.966837 7.906915 6.608605 7.907402 28 N 6.228716 6.658686 7.402975 5.770327 6.948589 29 C 4.939568 5.333879 6.194805 4.394259 5.567060 30 H 7.457626 7.277457 8.799273 7.208835 8.392247 31 H 7.337699 7.093617 8.570756 7.457605 8.779812 32 H 7.782577 8.044340 8.912451 7.605460 8.878089 33 H 6.376817 7.028325 7.417776 5.902807 7.053931 34 H 4.668269 5.312128 5.839136 3.857510 4.900600 35 H 6.318008 6.626945 7.365092 6.386898 7.751474 36 H 6.963601 7.339437 8.182062 6.341197 7.409978 11 12 13 14 15 11 H 0.000000 12 H 1.766571 0.000000 13 H 1.780048 1.769573 0.000000 14 S 3.421477 4.577109 4.546971 0.000000 15 C 4.490546 5.074264 5.422514 1.823956 0.000000 16 O 4.635970 5.948809 5.815706 1.432934 2.535607 17 O 2.587802 3.762136 4.106891 1.436400 2.546994 18 C 4.375288 4.466761 5.105403 2.768935 1.357967 19 C 5.713981 5.523418 6.264174 4.127514 2.438814 20 C 6.900798 6.903687 7.531369 4.694138 2.875185 21 C 6.934550 7.270594 7.720824 4.173779 2.493173 22 C 5.848523 6.461690 6.763329 2.812590 1.392698 23 H 3.540045 3.420964 4.207607 2.895538 2.115121 24 H 7.924827 8.329158 8.730909 4.979661 3.439683 25 H 6.229580 7.081615 7.225178 2.896457 2.112646 26 C 8.231244 8.032101 8.748083 6.196780 4.377842 27 C 8.356775 7.884423 8.585957 6.802373 5.058835 28 N 7.466823 6.765211 7.657066 6.487655 4.861640 29 C 6.029258 5.439144 6.330154 5.126143 3.611631 30 H 8.597569 8.351537 9.243742 6.661838 4.848295 31 H 9.009783 8.924296 9.515924 6.698098 4.916737 32 H 9.357322 8.791282 9.549316 7.870255 6.112668 33 H 7.696694 6.823774 7.661497 7.041842 5.529206 34 H 5.473896 4.635864 5.637024 5.216297 3.979542 35 H 8.258502 7.830394 8.323220 6.683890 5.040270 36 H 7.881663 7.112837 8.186010 7.009270 5.373669 16 17 18 19 20 16 O 0.000000 17 O 2.463055 0.000000 18 C 3.798368 3.019068 0.000000 19 C 4.970726 4.443156 1.455282 0.000000 20 C 5.160632 5.256371 2.530149 1.465542 0.000000 21 C 4.291161 4.952888 2.826797 2.407944 1.341915 22 C 2.856876 3.720555 2.360916 2.750141 2.408627 23 H 4.172647 2.763461 1.074893 2.193361 3.499039 24 H 4.839443 5.834352 3.897854 3.405464 2.111214 25 H 2.398814 3.951458 3.319758 3.826565 3.373336 26 C 6.643821 6.709779 3.879821 2.534691 1.506365 27 C 7.474561 7.268430 4.259935 2.836314 2.488791 28 N 7.391811 6.688610 3.749615 2.433877 2.873274 29 C 6.133889 5.254272 2.377800 1.326476 2.447639 30 H 7.088722 6.999878 4.310396 3.003020 2.135196 31 H 6.964238 7.370456 4.650132 3.418209 2.145218 32 H 8.520370 8.302178 5.300313 3.859399 3.444566 33 H 8.038161 7.231636 4.355718 3.185830 3.757791 34 H 6.393420 5.141858 2.632593 2.124788 3.448351 35 H 7.362148 7.300808 4.321284 3.052196 2.772920 36 H 7.896717 7.055921 4.245830 2.963045 3.339921 21 22 23 24 25 21 C 0.000000 22 C 1.439520 0.000000 23 H 3.901043 3.345894 0.000000 24 H 1.073997 2.169476 4.972500 0.000000 25 H 2.182179 1.076643 4.215282 2.485566 0.000000 26 C 2.526469 3.834616 4.725648 2.782196 4.703241 27 C 3.699123 4.819330 4.875469 4.105069 5.770628 28 N 4.207674 5.025511 4.071606 4.893132 6.078755 29 C 3.629265 4.069445 2.607925 4.542579 5.144292 30 H 3.062709 4.332076 5.098857 3.250263 5.177942 31 H 2.698002 4.113901 5.574855 2.546532 4.811505 32 H 4.605934 5.815010 5.878001 4.862792 6.735944 33 H 5.062327 5.804417 4.507681 5.756277 6.855694 34 H 4.528260 4.726341 2.402616 5.502140 5.779578 35 H 3.817786 4.820397 4.920818 4.226834 5.724026 36 H 4.666661 5.525853 4.520761 5.302145 6.574573 26 27 28 29 30 26 C 0.000000 27 C 1.521526 0.000000 28 N 2.478749 1.520459 0.000000 29 C 2.874157 2.510279 1.464348 0.000000 30 H 1.087862 2.154751 2.766676 3.239209 0.000000 31 H 1.082132 2.127731 3.412244 3.872233 1.743716 32 H 2.179739 1.079671 2.103279 3.393930 2.480798 33 H 3.354736 2.088631 1.013508 2.034012 3.708518 34 H 3.942250 3.436538 2.144044 1.073554 4.241843 35 H 2.173127 1.080239 2.092721 2.799940 3.065359 36 H 2.782437 2.092601 1.015782 2.033813 2.662052 31 32 33 34 35 31 H 0.000000 32 H 2.522442 0.000000 33 H 4.176562 2.421856 0.000000 34 H 4.941033 4.221970 2.310440 0.000000 35 H 2.488466 1.766420 2.321480 3.630700 0.000000 36 H 3.751643 2.326163 1.611511 2.558000 2.928981 36 36 H 0.000000 Stoichiometry C11H16N2O5PS(1+) Framework group C1[X(C11H16N2O5PS)] Deg. of freedom 102 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 0.656587 -1.920018 -2.341510 2 1 0 -0.344750 -2.299158 -2.499619 3 1 0 1.378612 -2.690542 -2.561824 4 1 0 0.827813 -1.068753 -2.988989 5 8 0 0.744086 -1.533284 -0.976924 6 15 0 2.190234 -1.030784 -0.445463 7 7 0 2.199159 0.567830 -0.713994 8 8 0 3.289975 -1.781631 -1.017476 9 8 0 1.910434 -1.305685 1.102197 10 6 0 3.014106 -1.382695 2.015116 11 1 0 3.404039 -0.392463 2.193082 12 1 0 2.620799 -1.792554 2.932711 13 1 0 3.773739 -2.033932 1.612159 14 16 0 1.635769 1.700993 0.144384 15 6 0 -0.160772 1.386773 0.121501 16 8 0 1.713475 2.973818 -0.509206 17 8 0 1.934346 1.637452 1.547973 18 6 0 -0.678602 0.326573 0.793736 19 6 0 -2.079410 -0.031158 0.627571 20 6 0 -2.963567 0.818410 -0.175121 21 6 0 -2.429890 1.890696 -0.780205 22 6 0 -1.022989 2.164820 -0.647155 23 1 0 -0.047466 -0.283784 1.413839 24 1 0 -3.027474 2.548942 -1.382761 25 1 0 -0.594968 3.008886 -1.160489 26 6 0 -4.414161 0.419331 -0.250299 27 6 0 -4.551335 -1.095905 -0.267180 28 7 0 -3.846100 -1.674005 0.949471 29 6 0 -2.481803 -1.181662 1.150983 30 1 0 -4.954210 0.836435 0.596940 31 1 0 -4.877049 0.814775 -1.144933 32 1 0 -5.579071 -1.422691 -0.215619 33 1 0 -3.824620 -2.684716 0.877350 34 1 0 -1.858181 -1.829468 1.737466 35 1 0 -4.070314 -1.539224 -1.126834 36 1 0 -4.391636 -1.479010 1.783846 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4648388 0.2214718 0.1866260 Standard basis: 6-31G(d) (6D, 7F) There are 340 symmetry adapted cartesian basis functions of A symmetry. There are 340 symmetry adapted basis functions of A symmetry. 340 basis functions, 672 primitive gaussians, 340 cartesian basis functions 83 alpha electrons 83 beta electrons nuclear repulsion energy 2096.4224917395 Hartrees. NAtoms= 36 NActive= 36 NUniq= 36 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= 340 RedAO= T EigKep= 3.95D-04 NBF= 340 NBsUse= 340 1.00D-06 EigRej= -1.00D+00 NBFU= 340 Initial guess from the checkpoint file: "gau.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999946 0.001946 -0.008365 0.005931 Ang= 1.20 deg. ExpMin= 9.98D-02 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 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) = -1646.91957001 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 0.000689809 0.000188269 -0.000515571 2 1 0.000095093 0.000167787 0.000247610 3 1 -0.000041546 -0.000036265 0.000036458 4 1 -0.000145671 -0.000114162 0.000233755 5 8 -0.000556388 -0.000432636 0.000953315 6 15 -0.000105026 0.002793713 -0.003740256 7 7 -0.000131526 -0.002462875 0.000795269 8 8 0.000286337 -0.000143469 0.000511893 9 8 -0.000287288 -0.002401089 0.001255021 10 6 0.000605577 0.001695048 0.000060617 11 1 -0.000524488 -0.000541140 0.000064691 12 1 -0.000054793 -0.000231757 0.000163926 13 1 0.000020519 -0.000132697 -0.000146243 14 16 -0.000682908 0.001515037 0.000088331 15 6 0.000327473 0.001190194 -0.000931547 16 8 -0.000281724 -0.000345722 0.000307091 17 8 0.000445893 0.000428443 0.000163497 18 6 0.001073539 -0.000099704 0.000770688 19 6 0.000217150 0.001139429 -0.002288526 20 6 -0.000756829 0.001417327 -0.000844993 21 6 0.000056218 -0.000535096 0.000358391 22 6 0.000196027 -0.001251468 0.000176691 23 1 -0.000276120 -0.000454167 -0.000148640 24 1 -0.000016045 0.000010972 0.000032618 25 1 -0.000079712 0.000337653 0.000038648 26 6 0.000323566 0.000072276 -0.000263338 27 6 -0.000055862 0.000100098 0.000060251 28 7 0.000548835 -0.000219057 0.000167697 29 6 -0.000216213 -0.001483294 0.002371600 30 1 -0.000094298 -0.000010291 0.000138518 31 1 0.000045830 0.000018750 0.000011107 32 1 -0.000030565 -0.000088651 -0.000000142 33 1 -0.000075562 0.000019495 -0.000101806 34 1 -0.000508419 -0.000021120 -0.000046386 35 1 0.000042276 0.000037189 -0.000071777 36 1 -0.000053156 -0.000127023 0.000091541 ------------------------------------------------------------------- Cartesian Forces: Max 0.003740256 RMS 0.000813081 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005120550 RMS 0.000592614 Search for a local minimum. Step number 30 out of a maximum of 195 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 28 29 30 DE= -1.98D-04 DEPred=-1.71D-04 R= 1.16D+00 TightC=F SS= 1.41D+00 RLast= 2.51D-01 DXNew= 2.0505D+00 7.5430D-01 Trust test= 1.16D+00 RLast= 2.51D-01 DXMaxT set to 1.22D+00 ITU= 1 1 1 1 0 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 0 0 0 0 0 1 1 0 1 0 Eigenvalues --- 0.00161 0.00272 0.00311 0.00481 0.00594 Eigenvalues --- 0.00709 0.00815 0.00995 0.01212 0.01281 Eigenvalues --- 0.01299 0.01669 0.01681 0.01794 0.01916 Eigenvalues --- 0.02158 0.02199 0.02438 0.03479 0.03762 Eigenvalues --- 0.04600 0.04864 0.05201 0.05797 0.06140 Eigenvalues --- 0.07789 0.08001 0.09051 0.09783 0.09822 Eigenvalues --- 0.09943 0.10082 0.10251 0.10495 0.10836 Eigenvalues --- 0.12204 0.12950 0.13729 0.13989 0.15434 Eigenvalues --- 0.15796 0.15951 0.15989 0.16000 0.16027 Eigenvalues --- 0.16070 0.16156 0.16366 0.16484 0.16688 Eigenvalues --- 0.17652 0.18689 0.19256 0.19851 0.21498 Eigenvalues --- 0.21796 0.22557 0.23099 0.23568 0.23858 Eigenvalues --- 0.23961 0.24716 0.25288 0.27021 0.27697 Eigenvalues --- 0.28619 0.29324 0.30821 0.31994 0.32784 Eigenvalues --- 0.33260 0.33435 0.33581 0.33641 0.33699 Eigenvalues --- 0.33735 0.33984 0.34102 0.34370 0.34764 Eigenvalues --- 0.34850 0.34904 0.35055 0.35617 0.35841 Eigenvalues --- 0.37282 0.37941 0.38026 0.38216 0.41417 Eigenvalues --- 0.41901 0.42988 0.46692 0.47550 0.50520 Eigenvalues --- 0.51896 0.54589 0.57965 0.58902 0.68429 Eigenvalues --- 0.72943 1.20269 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 30 29 28 RFO step: Lambda=-2.31078575D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.16043 0.31701 -0.47744 Iteration 1 RMS(Cart)= 0.04042514 RMS(Int)= 0.00086878 Iteration 2 RMS(Cart)= 0.00103663 RMS(Int)= 0.00001107 Iteration 3 RMS(Cart)= 0.00000142 RMS(Int)= 0.00001103 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001103 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04529 0.00028 0.00023 0.00063 0.00086 2.04615 R2 2.03842 0.00005 -0.00046 0.00036 -0.00010 2.03833 R3 2.04684 -0.00025 -0.00045 -0.00023 -0.00068 2.04617 R4 2.68535 -0.00043 0.00123 -0.00133 -0.00011 2.68524 R5 3.06246 0.00058 0.00381 0.00198 0.00579 3.06826 R6 3.06331 -0.00102 0.00221 -0.00577 -0.00355 3.05976 R7 2.73874 -0.00035 -0.00000 -0.00064 -0.00064 2.73809 R8 3.01712 0.00147 -0.00545 0.00477 -0.00068 3.01644 R9 2.88966 0.00060 0.00262 -0.00263 -0.00001 2.88966 R10 2.71058 -0.00073 0.00095 -0.00003 0.00091 2.71150 R11 2.03905 -0.00047 -0.00021 -0.00031 -0.00052 2.03853 R12 2.03938 0.00021 -0.00062 0.00074 0.00012 2.03950 R13 2.03839 0.00010 -0.00026 0.00037 0.00010 2.03849 R14 3.44678 -0.00034 -0.00146 -0.00202 -0.00348 3.44330 R15 2.70785 -0.00051 -0.00044 -0.00001 -0.00045 2.70740 R16 2.71440 0.00001 -0.00076 0.00042 -0.00034 2.71407 R17 2.56619 0.00050 -0.00122 0.00134 0.00013 2.56631 R18 2.63182 -0.00081 0.00025 -0.00179 -0.00153 2.63029 R19 2.75008 -0.00002 -0.00119 0.00072 -0.00048 2.74961 R20 2.03125 0.00046 -0.00009 0.00084 0.00075 2.03201 R21 2.76947 0.00054 -0.00025 0.00075 0.00048 2.76996 R22 2.50668 0.00261 -0.00289 0.00378 0.00090 2.50757 R23 2.53585 -0.00077 -0.00045 0.00030 -0.00016 2.53569 R24 2.84662 0.00008 -0.00031 -0.00010 -0.00042 2.84620 R25 2.72030 -0.00009 0.00012 -0.00039 -0.00026 2.72004 R26 2.02956 0.00001 0.00004 -0.00001 0.00002 2.02958 R27 2.03456 0.00011 0.00005 0.00016 0.00021 2.03477 R28 2.87527 0.00030 -0.00050 0.00063 0.00014 2.87541 R29 2.05576 -0.00003 0.00006 -0.00004 0.00003 2.05579 R30 2.04493 0.00000 -0.00029 0.00013 -0.00016 2.04478 R31 2.87325 0.00043 -0.00095 0.00055 -0.00040 2.87285 R32 2.04028 -0.00004 -0.00002 0.00003 0.00000 2.04029 R33 2.04136 -0.00002 -0.00016 0.00005 -0.00011 2.04125 R34 2.76722 -0.00020 0.00048 -0.00028 0.00021 2.76742 R35 1.91525 -0.00001 -0.00012 0.00010 -0.00002 1.91524 R36 1.91955 0.00001 -0.00010 0.00009 -0.00001 1.91954 R37 2.02872 0.00006 -0.00007 0.00015 0.00007 2.02880 A1 1.91687 0.00005 -0.00020 -0.00042 -0.00062 1.91625 A2 1.91159 -0.00007 0.00025 -0.00049 -0.00024 1.91136 A3 1.86772 -0.00024 -0.00051 0.00008 -0.00043 1.86729 A4 1.91080 -0.00002 -0.00026 -0.00012 -0.00038 1.91042 A5 1.92764 0.00001 0.00083 -0.00051 0.00032 1.92796 A6 1.92881 0.00027 -0.00012 0.00145 0.00134 1.93014 A7 2.04233 0.00086 -0.00336 0.00229 -0.00107 2.04126 A8 1.83006 0.00022 0.00286 -0.00034 0.00254 1.83260 A9 1.96824 0.00038 -0.00363 -0.00073 -0.00434 1.96390 A10 1.67913 -0.00131 -0.00440 -0.00153 -0.00593 1.67320 A11 2.02791 -0.00039 -0.00114 0.00075 -0.00041 2.02750 A12 1.90852 0.00219 0.00110 0.00366 0.00475 1.91327 A13 2.01127 -0.00111 0.00451 -0.00209 0.00238 2.01365 A14 2.25981 0.00512 -0.00756 0.01626 0.00871 2.26852 A15 2.08444 0.00013 0.00132 0.00209 0.00341 2.08784 A16 1.91109 0.00072 -0.00575 0.00288 -0.00288 1.90821 A17 1.85576 0.00005 -0.00202 0.00263 0.00059 1.85635 A18 1.91401 -0.00005 -0.00129 0.00166 0.00036 1.91437 A19 1.91771 0.00002 0.00235 0.00017 0.00251 1.92022 A20 1.94033 -0.00050 0.00604 -0.00399 0.00204 1.94237 A21 1.92303 -0.00021 0.00031 -0.00300 -0.00270 1.92033 A22 1.80102 0.00197 -0.00487 0.00160 -0.00327 1.79775 A23 1.96300 -0.00076 0.00073 -0.00023 0.00050 1.96350 A24 2.02546 0.00044 -0.00140 0.00119 -0.00020 2.02525 A25 1.77288 -0.00056 0.00034 0.00053 0.00086 1.77375 A26 1.78174 -0.00090 0.00432 -0.00317 0.00114 1.78288 A27 2.06431 0.00002 0.00066 -0.00014 0.00050 2.06481 A28 2.09889 0.00001 -0.00140 -0.00291 -0.00432 2.09456 A29 2.11820 0.00001 0.00002 0.00259 0.00259 2.12079 A30 2.06383 -0.00001 0.00112 0.00059 0.00170 2.06552 A31 2.09722 -0.00029 -0.00081 -0.00051 -0.00133 2.09589 A32 2.10018 -0.00002 0.00141 0.00003 0.00144 2.10162 A33 2.08458 0.00029 -0.00074 0.00068 -0.00006 2.08452 A34 2.09527 0.00005 0.00010 -0.00020 -0.00012 2.09515 A35 2.04896 -0.00002 -0.00038 0.00002 -0.00035 2.04861 A36 2.13637 -0.00003 -0.00001 0.00031 0.00026 2.13663 A37 2.06038 -0.00018 0.00073 -0.00041 0.00032 2.06070 A38 2.04285 -0.00015 -0.00055 -0.00049 -0.00108 2.04177 A39 2.17994 0.00032 -0.00018 0.00088 0.00073 2.18067 A40 2.09344 0.00017 -0.00081 0.00060 -0.00022 2.09322 A41 2.11934 -0.00012 -0.00005 -0.00035 -0.00039 2.11895 A42 2.07025 -0.00005 0.00087 -0.00025 0.00062 2.07087 A43 2.15280 0.00025 -0.00062 -0.00001 -0.00063 2.15217 A44 2.04318 0.00020 -0.00174 0.00097 -0.00077 2.04241 A45 2.08721 -0.00045 0.00236 -0.00097 0.00139 2.08860 A46 1.92965 0.00015 -0.00084 0.00067 -0.00021 1.92944 A47 1.91517 0.00013 0.00011 0.00022 0.00033 1.91550 A48 1.93517 -0.00012 0.00042 0.00000 0.00044 1.93561 A49 1.92380 -0.00024 -0.00038 -0.00076 -0.00113 1.92267 A50 1.89250 0.00005 0.00053 -0.00003 0.00051 1.89301 A51 1.86649 0.00001 0.00020 -0.00014 0.00005 1.86655 A52 1.90493 0.00047 -0.00025 0.00104 0.00077 1.90569 A53 1.96786 -0.00002 -0.00101 0.00043 -0.00059 1.96727 A54 1.95776 -0.00021 0.00018 -0.00034 -0.00015 1.95761 A55 1.86317 -0.00027 0.00093 -0.00083 0.00012 1.86329 A56 1.84857 -0.00004 0.00073 -0.00051 0.00022 1.84879 A57 1.91523 0.00008 -0.00042 0.00013 -0.00029 1.91493 A58 1.99810 -0.00005 0.00127 -0.00037 0.00089 1.99899 A59 1.90928 -0.00003 0.00008 -0.00076 -0.00067 1.90860 A60 1.91260 0.00011 -0.00005 0.00098 0.00093 1.91353 A61 1.90217 -0.00003 -0.00115 -0.00022 -0.00136 1.90080 A62 1.89947 0.00003 -0.00021 0.00054 0.00033 1.89980 A63 1.83513 -0.00002 -0.00006 -0.00015 -0.00022 1.83492 A64 2.11758 -0.00030 0.00027 -0.00045 -0.00019 2.11739 A65 2.16847 0.00020 -0.00003 0.00001 -0.00001 2.16845 A66 1.99709 0.00010 -0.00025 0.00041 0.00017 1.99727 D1 3.06226 0.00007 0.00017 0.01582 0.01599 3.07825 D2 0.97633 0.00015 0.00025 0.01656 0.01681 0.99315 D3 -1.14071 -0.00000 0.00010 0.01609 0.01619 -1.12452 D4 1.56289 -0.00091 0.02367 -0.01446 0.00922 1.57211 D5 -0.65963 -0.00082 0.02538 -0.01469 0.01072 -0.64891 D6 -2.76654 0.00103 0.02406 -0.01117 0.01285 -2.75369 D7 1.46619 -0.00118 -0.03984 -0.00696 -0.04680 1.41939 D8 -2.63149 -0.00078 -0.04306 -0.00767 -0.05072 -2.68221 D9 -0.31793 -0.00058 -0.03651 -0.00639 -0.04290 -0.36083 D10 2.83535 -0.00033 0.03782 -0.00145 0.03635 2.87170 D11 -1.56025 -0.00012 0.03940 -0.00160 0.03778 -1.52248 D12 0.76196 0.00044 0.04290 0.00112 0.04406 0.80602 D13 -1.13342 -0.00035 0.02044 0.00320 0.02364 -1.10977 D14 -3.02998 -0.00042 0.02229 0.00186 0.02414 -3.00584 D15 0.79916 -0.00003 0.02200 0.00091 0.02292 0.82208 D16 1.29261 -0.00026 0.06258 0.00490 0.06747 1.36008 D17 -2.91962 0.00017 0.06113 0.00811 0.06925 -2.85037 D18 -0.84081 -0.00007 0.05964 0.00693 0.06657 -0.77424 D19 1.23747 0.00044 0.01520 -0.02453 -0.00932 1.22815 D20 -1.83052 0.00037 0.02013 -0.02887 -0.00876 -1.83928 D21 -3.00955 0.00009 0.01443 -0.02403 -0.00960 -3.01914 D22 0.20564 0.00002 0.01936 -0.02838 -0.00904 0.19661 D23 -0.87022 -0.00044 0.01688 -0.02519 -0.00829 -0.87850 D24 2.34497 -0.00051 0.02180 -0.02953 -0.00772 2.33725 D25 -2.99401 0.00005 0.00896 -0.00623 0.00272 -2.99129 D26 0.09446 -0.00017 0.00593 -0.00200 0.00392 0.09839 D27 0.07625 0.00012 0.00415 -0.00193 0.00222 0.07847 D28 -3.11846 -0.00010 0.00113 0.00230 0.00343 -3.11504 D29 3.05318 0.00001 -0.00687 0.00625 -0.00064 3.05254 D30 -0.08731 0.00006 -0.00526 0.00637 0.00108 -0.08622 D31 -0.01625 -0.00006 -0.00197 0.00213 0.00017 -0.01608 D32 3.12645 -0.00001 -0.00036 0.00225 0.00189 3.12834 D33 -0.09151 -0.00013 -0.00455 0.00019 -0.00436 -0.09587 D34 2.97466 -0.00012 -0.00937 0.00207 -0.00729 2.96737 D35 3.10272 0.00010 -0.00161 -0.00398 -0.00560 3.09712 D36 -0.11429 0.00011 -0.00643 -0.00210 -0.00853 -0.12282 D37 0.04205 0.00007 0.00257 0.00158 0.00415 0.04620 D38 -3.09395 0.00018 0.00299 0.00487 0.00785 -3.08610 D39 -3.02023 0.00006 0.00764 -0.00038 0.00726 -3.01296 D40 0.12696 0.00017 0.00807 0.00290 0.01096 0.13793 D41 -3.06062 -0.00023 0.00233 -0.00639 -0.00407 -3.06469 D42 0.07008 -0.00038 0.00172 -0.00895 -0.00724 0.06284 D43 0.00364 -0.00022 -0.00260 -0.00449 -0.00710 -0.00345 D44 3.13435 -0.00037 -0.00321 -0.00705 -0.01026 3.12408 D45 0.01717 0.00001 -0.00034 -0.00142 -0.00176 0.01540 D46 3.13960 0.00001 -0.00016 -0.00108 -0.00125 3.13835 D47 -3.13051 -0.00011 -0.00080 -0.00500 -0.00579 -3.13630 D48 -0.00807 -0.00011 -0.00062 -0.00465 -0.00527 -0.01335 D49 -0.62445 0.00005 -0.00710 0.00012 -0.00698 -0.63143 D50 1.50118 -0.00006 -0.00805 -0.00025 -0.00831 1.49287 D51 -2.72404 -0.00004 -0.00749 -0.00028 -0.00777 -2.73180 D52 2.52316 0.00017 -0.00665 0.00366 -0.00299 2.52017 D53 -1.63439 0.00006 -0.00761 0.00329 -0.00432 -1.63871 D54 0.42358 0.00008 -0.00704 0.00326 -0.00378 0.41980 D55 -0.03263 -0.00002 0.00001 -0.00041 -0.00040 -0.03303 D56 3.10783 -0.00007 -0.00163 -0.00053 -0.00217 3.10566 D57 3.12759 -0.00002 -0.00016 -0.00074 -0.00090 3.12669 D58 -0.01514 -0.00006 -0.00179 -0.00086 -0.00266 -0.01780 D59 0.96860 0.00014 0.00118 -0.00075 0.00042 0.96902 D60 3.03596 0.00009 0.00155 -0.00083 0.00071 3.03667 D61 -1.07446 0.00002 0.00034 -0.00059 -0.00025 -1.07472 D62 -1.15194 0.00004 0.00186 -0.00096 0.00089 -1.15105 D63 0.91542 -0.00001 0.00223 -0.00104 0.00119 0.91661 D64 3.08818 -0.00008 0.00101 -0.00080 0.00022 3.08840 D65 3.09353 0.00013 0.00153 -0.00036 0.00116 3.09469 D66 -1.12230 0.00008 0.00189 -0.00043 0.00146 -1.12084 D67 1.05046 0.00001 0.00068 -0.00019 0.00049 1.05095 D68 -0.86716 -0.00002 0.00361 -0.00007 0.00353 -0.86362 D69 -3.00754 0.00008 0.00415 0.00105 0.00520 -3.00234 D70 1.27225 0.00006 0.00420 0.00112 0.00532 1.27757 D71 -2.99889 -0.00009 0.00441 -0.00069 0.00373 -2.99516 D72 1.14391 0.00001 0.00495 0.00044 0.00539 1.14931 D73 -0.85948 -0.00002 0.00501 0.00051 0.00551 -0.85397 D74 1.24392 -0.00004 0.00411 -0.00020 0.00390 1.24782 D75 -0.89646 0.00006 0.00465 0.00092 0.00557 -0.89089 D76 -2.89986 0.00004 0.00470 0.00099 0.00569 -2.89417 D77 0.38569 -0.00001 -0.00308 0.00273 -0.00036 0.38533 D78 -2.74602 0.00011 -0.00253 0.00506 0.00252 -2.74349 D79 2.52992 -0.00012 -0.00296 0.00131 -0.00165 2.52827 D80 -0.60179 0.00001 -0.00241 0.00364 0.00123 -0.60056 D81 -1.76082 -0.00014 -0.00375 0.00131 -0.00245 -1.76327 D82 1.39066 -0.00001 -0.00320 0.00363 0.00043 1.39109 Item Value Threshold Converged? Maximum Force 0.005121 0.000450 NO RMS Force 0.000593 0.000300 NO Maximum Displacement 0.188079 0.001800 NO RMS Displacement 0.040443 0.001200 NO Predicted change in Energy=-1.058537D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.616629 0.924058 0.632882 2 1 0 1.475482 1.460458 1.562805 3 1 0 0.811617 0.220217 0.491393 4 1 0 1.630779 1.626318 -0.191165 5 8 0 2.860143 0.243445 0.730815 6 15 0 3.272280 -0.718761 -0.510373 7 7 0 4.094517 0.236883 -1.526411 8 8 0 2.134558 -1.418944 -1.071396 9 8 0 4.292832 -1.624888 0.317497 10 6 0 4.726241 -2.880966 -0.224031 11 1 0 5.479302 -2.704839 -0.976070 12 1 0 5.148691 -3.437200 0.598730 13 1 0 3.880729 -3.411439 -0.633118 14 16 0 5.558073 0.678585 -1.492173 15 6 0 5.657337 1.649770 0.046350 16 8 0 5.854076 1.672495 -2.480676 17 8 0 6.524176 -0.358054 -1.258169 18 6 0 5.574885 1.026003 1.249834 19 6 0 5.465302 1.809078 2.471267 20 6 0 5.564621 3.270515 2.417438 21 6 0 5.702538 3.850127 1.215132 22 6 0 5.729840 3.039619 0.025952 23 1 0 5.541900 -0.047339 1.305527 24 1 0 5.777257 4.916679 1.113246 25 1 0 5.807223 3.511333 -0.938879 26 6 0 5.515500 4.007659 3.729945 27 6 0 4.554551 3.323532 4.691097 28 7 0 4.960890 1.867455 4.851966 29 6 0 5.184948 1.155878 3.591771 30 1 0 6.511967 4.051997 4.164183 31 1 0 5.188016 5.029017 3.587067 32 1 0 4.569297 3.761682 5.677758 33 1 0 4.251023 1.377449 5.384098 34 1 0 5.089986 0.088758 3.661358 35 1 0 3.542466 3.308922 4.313919 36 1 0 5.803329 1.808500 5.416433 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082776 0.000000 3 H 1.078636 1.768287 0.000000 4 H 1.082785 1.768626 1.764663 0.000000 5 O 1.420969 2.022527 2.062601 2.067298 0.000000 6 P 2.597512 3.503648 2.817814 2.880245 1.623651 7 N 3.357780 4.230808 3.853472 3.127845 2.572701 8 O 2.943208 3.957822 2.622848 3.209707 2.556946 9 O 3.709266 4.359772 3.943794 4.232682 2.390417 10 C 4.988206 5.710358 5.045142 5.467959 3.762445 11 H 5.538760 6.310797 5.700586 5.846890 4.297188 12 H 5.612236 6.197496 5.674366 6.216015 4.336132 13 H 5.052270 5.860261 4.885989 5.535032 4.032379 14 S 4.484540 5.158659 5.164638 4.244344 3.522761 15 C 4.147047 4.452346 5.071754 4.033625 3.204767 16 O 5.311343 5.963789 6.030647 4.804189 4.617303 17 O 5.413308 6.062523 6.002391 5.387166 4.212243 18 C 4.007345 4.134223 4.890118 4.241795 2.872560 19 C 4.356053 4.106762 5.301053 4.671778 3.502460 20 C 4.927184 4.552775 5.966994 4.998330 4.395686 21 C 5.059205 4.868202 6.133609 4.847909 4.617567 22 C 4.665027 4.791161 5.688109 4.341297 4.068241 23 H 4.099246 4.344583 4.807285 4.509776 2.758019 24 H 5.786416 5.536500 6.863020 5.451720 5.522221 25 H 5.169673 5.406338 6.150871 4.642741 4.706618 26 C 5.856756 5.244661 6.852697 6.011401 5.496818 27 C 5.554996 4.768430 6.424768 5.938474 5.295450 28 N 5.465780 4.809604 6.240549 6.048219 4.902492 29 C 4.641300 4.239058 5.441859 5.211913 3.797673 30 H 6.798414 6.232930 7.788833 6.977032 6.295149 31 H 6.191341 5.533096 7.201432 6.205427 6.039773 32 H 6.497779 5.639163 7.318505 6.902096 6.306461 33 H 5.451573 4.723642 6.091573 6.165320 4.987340 34 H 4.683332 4.398877 5.326387 5.401123 3.685676 35 H 4.790246 3.906132 5.622218 5.175083 4.764593 36 H 6.418181 5.805328 7.189982 6.992032 5.750370 6 7 8 9 10 6 P 0.000000 7 N 1.619155 0.000000 8 O 1.448935 2.605810 0.000000 9 O 1.596234 2.627835 2.574798 0.000000 10 C 2.621284 3.437478 3.093923 1.434862 0.000000 11 H 3.005383 3.297610 3.584679 2.060903 1.078742 12 H 3.484385 4.373373 3.993454 2.023873 1.079256 13 H 2.763293 3.762171 2.685374 2.065251 1.078724 14 S 2.853307 1.529140 4.036972 3.190882 3.869178 15 C 3.407107 2.629112 4.803783 3.557918 4.633316 16 O 4.033097 2.463260 5.037647 4.597825 5.205619 17 O 3.356209 2.515779 4.519858 3.011061 3.266052 18 C 3.382976 3.243723 4.816817 3.088711 4.261090 19 C 4.482130 4.509132 5.836475 4.219660 5.459611 20 C 5.453552 5.188263 6.777044 5.476511 6.746922 21 C 5.455114 4.812206 6.761790 5.724405 6.952120 22 C 4.522463 3.597144 5.831725 4.889542 6.010244 23 H 2.983200 3.193051 4.375048 2.241659 3.321790 24 H 6.377244 5.630266 7.627715 6.754912 7.980991 25 H 4.950077 3.741735 6.149282 5.500240 6.522348 26 C 6.734344 6.623234 7.995728 6.698156 7.981855 27 C 6.711159 6.956756 7.845621 6.609367 7.917308 28 N 6.188263 6.640261 7.339944 5.762305 6.954733 29 C 4.898996 5.313133 6.138380 4.387414 5.573766 30 H 7.423421 7.265124 8.746668 7.207536 8.397096 31 H 7.314097 7.092809 8.520626 7.467656 8.792356 32 H 7.749168 8.034282 8.849741 7.604207 8.887099 33 H 6.332206 7.005750 7.346608 5.889501 7.057694 34 H 4.621632 5.284491 5.779851 3.841021 4.903858 35 H 6.290392 6.622057 7.303187 6.393505 7.765889 36 H 6.922448 7.320731 8.122081 6.330000 7.413909 11 12 13 14 15 11 H 0.000000 12 H 1.767950 0.000000 13 H 1.781105 1.768005 0.000000 14 S 3.423467 4.634560 4.503305 0.000000 15 C 4.476568 5.142092 5.406833 1.822115 0.000000 16 O 4.643851 6.007436 5.757947 1.432694 2.534774 17 O 2.584326 3.849827 4.086766 1.436222 2.546476 18 C 4.345454 4.530536 5.109458 2.763980 1.358035 19 C 5.679768 5.579432 6.277090 4.122556 2.437720 20 C 6.872265 6.962337 7.535907 4.690757 2.873581 21 C 6.915113 7.334291 7.711378 4.172415 2.491920 22 C 5.836576 6.528016 6.743125 2.812239 1.391888 23 H 3.503128 3.485015 4.223150 2.890389 2.116373 24 H 7.908322 8.393277 8.718036 4.979727 3.438799 25 H 6.224927 7.147029 7.192332 2.897011 2.111530 26 C 8.197897 8.084861 8.760811 6.193146 4.375915 27 C 8.325455 7.925148 8.611686 6.799679 5.058784 28 N 7.425673 6.801812 7.688928 6.482139 4.860696 29 C 5.988067 5.482333 6.356969 5.119914 3.610692 30 H 8.552393 8.405894 9.254209 6.654636 4.843309 31 H 8.984408 8.978225 9.526817 6.697900 4.916935 32 H 9.322952 8.829277 9.578880 7.867088 6.112018 33 H 7.656728 6.847365 7.699185 7.034195 5.526612 34 H 5.427844 4.670709 5.670644 5.208251 3.978308 35 H 8.240184 7.867194 8.351697 6.685211 5.043571 36 H 7.831942 7.152355 8.218346 7.004691 5.374412 16 17 18 19 20 16 O 0.000000 17 O 2.463064 0.000000 18 C 3.796394 3.017756 0.000000 19 C 4.969058 4.441438 1.455029 0.000000 20 C 5.160327 5.253318 2.530067 1.465797 0.000000 21 C 4.292323 4.949859 2.827220 2.408327 1.341831 22 C 2.857909 3.718081 2.361472 2.750232 2.408281 23 H 4.170205 2.762960 1.075292 2.193422 3.499288 24 H 4.842200 5.831321 3.898329 3.405690 2.110921 25 H 2.400137 3.948181 3.319837 3.826706 3.373680 26 C 6.643752 6.705085 3.878756 2.533881 1.506144 27 C 7.473220 7.268237 4.261691 2.837373 2.488489 28 N 7.389413 6.688087 3.749717 2.434249 2.874020 29 C 6.131007 5.254279 2.377727 1.326951 2.448449 30 H 7.088653 6.989321 4.304439 2.998694 2.135251 31 H 6.966159 7.367643 4.651498 3.419050 2.145272 32 H 8.519120 8.300655 5.301100 3.859673 3.444068 33 H 8.031905 7.231799 4.355257 3.185179 3.756370 34 H 6.388790 5.143762 2.632300 2.125248 3.449086 35 H 7.361246 7.306536 4.327939 3.056501 2.772584 36 H 7.898443 7.054353 4.245590 2.964501 3.344912 21 22 23 24 25 21 C 0.000000 22 C 1.439381 0.000000 23 H 3.901823 3.346931 0.000000 24 H 1.074009 2.169749 4.973313 0.000000 25 H 2.183004 1.076755 4.215674 2.487390 0.000000 26 C 2.526675 3.834398 4.724565 2.782436 4.704186 27 C 3.698312 4.819284 4.878496 4.102944 5.770710 28 N 4.208039 5.025501 4.072007 4.893082 6.078857 29 C 3.629779 4.069454 2.608076 4.542857 5.144142 30 H 3.064772 4.331465 5.090924 3.255102 5.179790 31 H 2.698256 4.114950 5.576742 2.545509 4.813623 32 H 4.605116 5.814736 5.879712 4.860860 6.736099 33 H 5.059774 5.801676 4.509006 5.752888 6.852391 34 H 4.528481 4.725799 2.402642 5.502185 5.778463 35 H 3.815926 4.821181 4.930786 4.221787 5.723808 36 H 4.672187 5.529769 4.517968 5.308378 6.579487 26 27 28 29 30 26 C 0.000000 27 C 1.521600 0.000000 28 N 2.479313 1.520246 0.000000 29 C 2.874198 2.510905 1.464457 0.000000 30 H 1.087876 2.154014 2.766064 3.236687 0.000000 31 H 1.082050 2.128107 3.412774 3.873143 1.743696 32 H 2.179399 1.079673 2.103182 3.394199 2.479750 33 H 3.354568 2.087969 1.013500 2.033162 3.708540 34 H 3.942531 3.436686 2.144289 1.073594 4.240534 35 H 2.173044 1.080182 2.092665 2.802649 3.064721 36 H 2.786285 2.093054 1.015776 2.034134 2.665254 31 32 33 34 35 31 H 0.000000 32 H 2.521892 0.000000 33 H 4.176269 2.423242 0.000000 34 H 4.941789 4.222246 2.309203 0.000000 35 H 2.488950 1.766191 2.319035 3.631819 0.000000 36 H 3.754586 2.325090 1.611367 2.558644 2.928874 36 36 H 0.000000 Stoichiometry C11H16N2O5PS(1+) Framework group C1[X(C11H16N2O5PS)] Deg. of freedom 102 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 0.553860 -1.888645 -2.312401 2 1 0 -0.465900 -2.227112 -2.446314 3 1 0 1.238191 -2.687388 -2.551475 4 1 0 0.743182 -1.044450 -2.963490 5 8 0 0.689789 -1.509154 -0.949807 6 15 0 2.165890 -1.043724 -0.459151 7 7 0 2.205459 0.555625 -0.708513 8 8 0 3.225251 -1.813504 -1.079318 9 8 0 1.923239 -1.338764 1.090698 10 6 0 3.044580 -1.411074 1.982996 11 1 0 3.379917 -0.412776 2.216736 12 1 0 2.690459 -1.900754 2.877204 13 1 0 3.832173 -1.992891 1.530414 14 16 0 1.653364 1.697136 0.146129 15 6 0 -0.142981 1.392419 0.126253 16 8 0 1.738290 2.966278 -0.513174 17 8 0 1.954687 1.637034 1.549099 18 6 0 -0.659142 0.330027 0.796447 19 6 0 -2.060471 -0.025355 0.631852 20 6 0 -2.946521 0.831357 -0.161571 21 6 0 -2.413271 1.905286 -0.763926 22 6 0 -1.005374 2.175700 -0.635392 23 1 0 -0.027573 -0.282964 1.414199 24 1 0 -3.012500 2.567530 -1.360461 25 1 0 -0.575844 3.019785 -1.147667 26 6 0 -4.399138 0.438644 -0.225987 27 6 0 -4.542118 -1.075924 -0.256077 28 7 0 -3.827801 -1.669255 0.947608 29 6 0 -2.461029 -1.181735 1.144821 30 1 0 -4.929066 0.848328 0.631223 31 1 0 -4.869983 0.844922 -1.111468 32 1 0 -5.570730 -1.398846 -0.198015 33 1 0 -3.807195 -2.678916 0.861921 34 1 0 -1.833319 -1.838777 1.716555 35 1 0 -4.071586 -1.512461 -1.124886 36 1 0 -4.366417 -1.485465 1.788986 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4655880 0.2233579 0.1875350 Standard basis: 6-31G(d) (6D, 7F) There are 340 symmetry adapted cartesian basis functions of A symmetry. There are 340 symmetry adapted basis functions of A symmetry. 340 basis functions, 672 primitive gaussians, 340 cartesian basis functions 83 alpha electrons 83 beta electrons nuclear repulsion energy 2099.2711583459 Hartrees. NAtoms= 36 NActive= 36 NUniq= 36 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= 340 RedAO= T EigKep= 3.95D-04 NBF= 340 NBsUse= 340 1.00D-06 EigRej= -1.00D+00 NBFU= 340 Initial guess from the checkpoint file: "gau.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999984 -0.002690 -0.003756 0.003345 Ang= -0.65 deg. ExpMin= 9.98D-02 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 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) = -1646.91965491 A.U. after 13 cycles NFock= 13 Conv=0.34D-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 0.000808078 -0.000121248 -0.000246484 2 1 0.000090072 0.000185548 0.000128937 3 1 -0.000015491 -0.000077779 -0.000019129 4 1 -0.000115265 0.000059989 0.000085810 5 8 -0.000847370 -0.000311211 0.000471730 6 15 -0.000265904 0.002962507 -0.002486708 7 7 -0.000842775 -0.002657942 0.000325988 8 8 0.000244829 -0.000466365 0.000068240 9 8 0.000394574 -0.002223218 0.000597495 10 6 0.000438956 0.001914266 0.000551355 11 1 -0.000533311 -0.000556557 -0.000287335 12 1 -0.000074246 -0.000183508 0.000129258 13 1 0.000051447 -0.000248754 -0.000278055 14 16 -0.000727778 0.002259478 0.000721358 15 6 0.001018706 0.001373870 -0.001156123 16 8 -0.000217908 -0.000586319 -0.000155515 17 8 0.000314117 -0.000155323 0.000263358 18 6 0.000749873 -0.000244537 0.001305424 19 6 0.000121789 0.000852237 -0.001506456 20 6 -0.000088312 0.001210803 -0.000809149 21 6 0.000043242 -0.000341188 0.000784850 22 6 -0.000155176 -0.001777416 -0.000267025 23 1 -0.000211811 -0.000041674 -0.000126260 24 1 0.000035183 -0.000008009 -0.000009270 25 1 0.000011174 0.000422957 0.000195434 26 6 0.000125372 0.000004703 -0.000149568 27 6 -0.000077441 0.000372295 0.000080012 28 7 0.000148559 -0.000505915 0.000111028 29 6 0.000010007 -0.001010455 0.001726989 30 1 -0.000054667 0.000001122 -0.000006402 31 1 -0.000025705 0.000058664 0.000043317 32 1 -0.000053400 -0.000136626 0.000031634 33 1 -0.000047341 0.000072172 0.000019248 34 1 -0.000252144 -0.000011197 -0.000021476 35 1 0.000010037 -0.000007565 -0.000099579 36 1 -0.000009972 -0.000077807 -0.000016931 ------------------------------------------------------------------- Cartesian Forces: Max 0.002962507 RMS 0.000763182 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004065577 RMS 0.000547556 Search for a local minimum. Step number 31 out of a maximum of 195 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 31 DE= -8.49D-05 DEPred=-1.06D-04 R= 8.02D-01 TightC=F SS= 1.41D+00 RLast= 1.73D-01 DXNew= 2.0505D+00 5.1911D-01 Trust test= 8.02D-01 RLast= 1.73D-01 DXMaxT set to 1.22D+00 ITU= 1 1 1 1 1 0 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 0 0 0 0 0 1 1 0 1 0 Eigenvalues --- 0.00215 0.00275 0.00307 0.00468 0.00602 Eigenvalues --- 0.00727 0.00815 0.01026 0.01218 0.01281 Eigenvalues --- 0.01308 0.01667 0.01683 0.01788 0.01914 Eigenvalues --- 0.02162 0.02198 0.02443 0.03476 0.03763 Eigenvalues --- 0.04211 0.04599 0.05197 0.05797 0.06138 Eigenvalues --- 0.07795 0.08009 0.09047 0.09783 0.09830 Eigenvalues --- 0.09969 0.10128 0.10321 0.10469 0.10789 Eigenvalues --- 0.12211 0.12880 0.13735 0.14274 0.15452 Eigenvalues --- 0.15811 0.15963 0.15994 0.16017 0.16060 Eigenvalues --- 0.16069 0.16261 0.16350 0.16563 0.17129 Eigenvalues --- 0.17671 0.18684 0.19245 0.19836 0.21582 Eigenvalues --- 0.22224 0.22553 0.23091 0.23527 0.23889 Eigenvalues --- 0.23922 0.24718 0.25426 0.27022 0.27677 Eigenvalues --- 0.28597 0.30819 0.30999 0.31699 0.32558 Eigenvalues --- 0.33252 0.33444 0.33585 0.33652 0.33716 Eigenvalues --- 0.33789 0.33958 0.34082 0.34376 0.34762 Eigenvalues --- 0.34845 0.34909 0.35040 0.35594 0.35793 Eigenvalues --- 0.37284 0.37901 0.37979 0.38041 0.41444 Eigenvalues --- 0.41903 0.42989 0.46300 0.47540 0.50502 Eigenvalues --- 0.53169 0.55028 0.57888 0.58981 0.67890 Eigenvalues --- 0.72800 1.17397 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 31 30 29 28 RFO step: Lambda=-1.06793647D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.17935 -0.25275 -0.18485 0.25825 Iteration 1 RMS(Cart)= 0.02281449 RMS(Int)= 0.00016522 Iteration 2 RMS(Cart)= 0.00022035 RMS(Int)= 0.00000718 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000718 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04615 0.00019 0.00005 0.00058 0.00063 2.04678 R2 2.03833 0.00006 0.00023 0.00001 0.00024 2.03856 R3 2.04617 -0.00003 0.00011 -0.00028 -0.00017 2.04600 R4 2.68524 -0.00065 -0.00068 -0.00136 -0.00204 2.68321 R5 3.06826 0.00019 -0.00087 0.00158 0.00071 3.06896 R6 3.05976 -0.00145 -0.00186 -0.00227 -0.00413 3.05563 R7 2.73809 0.00001 -0.00012 0.00052 0.00040 2.73849 R8 3.01644 0.00128 0.00275 -0.00040 0.00235 3.01879 R9 2.88966 0.00116 -0.00135 0.00179 0.00044 2.89009 R10 2.71150 -0.00089 -0.00034 -0.00398 -0.00432 2.70718 R11 2.03853 -0.00026 0.00003 -0.00015 -0.00012 2.03840 R12 2.03950 0.00016 0.00035 -0.00002 0.00033 2.03983 R13 2.03849 0.00019 0.00016 0.00039 0.00055 2.03904 R14 3.44330 0.00029 0.00015 -0.00101 -0.00085 3.44245 R15 2.70740 -0.00034 0.00017 -0.00074 -0.00057 2.70683 R16 2.71407 0.00037 0.00035 0.00023 0.00057 2.71464 R17 2.56631 0.00109 0.00069 0.00116 0.00184 2.56815 R18 2.63029 -0.00100 -0.00043 -0.00204 -0.00248 2.62781 R19 2.74961 0.00006 0.00056 -0.00092 -0.00036 2.74925 R20 2.03201 0.00004 0.00017 0.00059 0.00076 2.03277 R21 2.76996 0.00033 0.00022 0.00089 0.00112 2.77107 R22 2.50757 0.00186 0.00169 -0.00021 0.00148 2.50906 R23 2.53569 -0.00083 0.00023 -0.00195 -0.00172 2.53398 R24 2.84620 0.00009 0.00008 -0.00003 0.00005 2.84625 R25 2.72004 0.00036 -0.00012 0.00067 0.00055 2.72059 R26 2.02958 -0.00000 -0.00002 0.00004 0.00002 2.02961 R27 2.03477 0.00001 0.00001 0.00003 0.00004 2.03482 R28 2.87541 0.00033 0.00030 0.00006 0.00035 2.87576 R29 2.05579 -0.00005 -0.00003 -0.00012 -0.00015 2.05564 R30 2.04478 0.00006 0.00013 -0.00001 0.00011 2.04489 R31 2.87285 0.00049 0.00042 0.00079 0.00121 2.87406 R32 2.04029 -0.00003 0.00002 -0.00011 -0.00010 2.04019 R33 2.04125 0.00003 0.00006 -0.00004 0.00003 2.04127 R34 2.76742 -0.00019 -0.00022 -0.00029 -0.00051 2.76691 R35 1.91524 0.00001 0.00006 -0.00006 -0.00000 1.91524 R36 1.91954 -0.00001 0.00005 -0.00004 0.00001 1.91955 R37 2.02880 0.00003 0.00005 0.00009 0.00014 2.02894 A1 1.91625 0.00010 -0.00001 -0.00005 -0.00007 1.91619 A2 1.91136 -0.00012 -0.00017 -0.00066 -0.00084 1.91052 A3 1.86729 -0.00013 0.00019 -0.00077 -0.00057 1.86672 A4 1.91042 -0.00002 0.00006 -0.00026 -0.00020 1.91022 A5 1.92796 -0.00006 -0.00039 0.00042 0.00003 1.92799 A6 1.93014 0.00023 0.00033 0.00130 0.00163 1.93177 A7 2.04126 0.00048 0.00158 0.00064 0.00221 2.04347 A8 1.83260 0.00040 -0.00103 0.00358 0.00254 1.83515 A9 1.96390 0.00032 0.00107 -0.00010 0.00095 1.96485 A10 1.67320 -0.00026 0.00130 -0.00353 -0.00222 1.67098 A11 2.02750 -0.00022 0.00050 0.00024 0.00074 2.02824 A12 1.91327 0.00070 0.00028 -0.00085 -0.00057 1.91270 A13 2.01365 -0.00082 -0.00193 0.00036 -0.00155 2.01210 A14 2.26852 0.00343 0.00551 -0.00059 0.00492 2.27344 A15 2.08784 -0.00020 -0.00004 -0.00171 -0.00175 2.08609 A16 1.90821 0.00078 0.00251 0.00116 0.00367 1.91188 A17 1.85635 0.00002 0.00119 -0.00108 0.00013 1.85648 A18 1.91437 0.00012 0.00077 0.00055 0.00133 1.91570 A19 1.92022 0.00007 -0.00078 0.00184 0.00107 1.92129 A20 1.94237 -0.00072 -0.00283 -0.00141 -0.00424 1.93813 A21 1.92033 -0.00022 -0.00069 -0.00102 -0.00171 1.91863 A22 1.79775 0.00407 0.00204 0.00559 0.00763 1.80537 A23 1.96350 -0.00119 -0.00032 -0.00061 -0.00094 1.96256 A24 2.02525 -0.00053 0.00069 -0.00267 -0.00199 2.02327 A25 1.77375 -0.00042 0.00004 0.00081 0.00085 1.77460 A26 1.78288 -0.00124 -0.00210 -0.00250 -0.00459 1.77829 A27 2.06481 0.00014 -0.00028 0.00076 0.00049 2.06530 A28 2.09456 0.00054 -0.00007 -0.00155 -0.00163 2.09294 A29 2.12079 -0.00014 0.00048 0.00191 0.00239 2.12318 A30 2.06552 -0.00040 -0.00028 0.00001 -0.00027 2.06526 A31 2.09589 -0.00002 0.00019 -0.00051 -0.00031 2.09558 A32 2.10162 -0.00011 -0.00047 -0.00028 -0.00076 2.10086 A33 2.08452 0.00012 0.00036 0.00046 0.00081 2.08533 A34 2.09515 0.00001 -0.00009 0.00013 0.00005 2.09520 A35 2.04861 -0.00007 0.00015 -0.00085 -0.00071 2.04791 A36 2.13663 0.00005 0.00005 0.00079 0.00086 2.13749 A37 2.06070 -0.00021 -0.00033 -0.00039 -0.00072 2.05998 A38 2.04177 -0.00014 0.00009 -0.00068 -0.00057 2.04121 A39 2.18067 0.00035 0.00023 0.00105 0.00126 2.18193 A40 2.09322 0.00028 0.00040 0.00041 0.00082 2.09404 A41 2.11895 -0.00013 -0.00005 -0.00033 -0.00038 2.11856 A42 2.07087 -0.00015 -0.00035 -0.00008 -0.00043 2.07044 A43 2.15217 0.00033 0.00021 0.00003 0.00025 2.15242 A44 2.04241 0.00031 0.00077 0.00135 0.00212 2.04453 A45 2.08860 -0.00064 -0.00099 -0.00138 -0.00237 2.08623 A46 1.92944 0.00012 0.00041 -0.00040 0.00003 1.92948 A47 1.91550 0.00001 0.00000 -0.00001 -0.00002 1.91548 A48 1.93561 -0.00004 -0.00015 0.00072 0.00056 1.93617 A49 1.92267 -0.00009 -0.00000 -0.00026 -0.00027 1.92241 A50 1.89301 -0.00001 -0.00019 -0.00008 -0.00028 1.89273 A51 1.86655 0.00001 -0.00009 0.00005 -0.00004 1.86651 A52 1.90569 0.00031 0.00027 0.00058 0.00086 1.90656 A53 1.96727 0.00004 0.00043 0.00038 0.00081 1.96808 A54 1.95761 -0.00015 -0.00011 -0.00070 -0.00082 1.95679 A55 1.86329 -0.00024 -0.00048 0.00003 -0.00046 1.86282 A56 1.84879 -0.00003 -0.00035 -0.00016 -0.00050 1.84829 A57 1.91493 0.00006 0.00017 -0.00011 0.00006 1.91500 A58 1.99899 -0.00008 -0.00050 0.00003 -0.00046 1.99853 A59 1.90860 -0.00003 -0.00016 -0.00067 -0.00083 1.90777 A60 1.91353 0.00007 0.00018 0.00086 0.00104 1.91457 A61 1.90080 0.00007 0.00037 -0.00022 0.00015 1.90096 A62 1.89980 -0.00001 0.00015 -0.00008 0.00008 1.89988 A63 1.83492 -0.00001 -0.00001 0.00007 0.00006 1.83498 A64 2.11739 -0.00018 -0.00017 -0.00031 -0.00047 2.11692 A65 2.16845 0.00012 0.00000 -0.00011 -0.00012 2.16834 A66 1.99727 0.00006 0.00016 0.00037 0.00053 1.99780 D1 3.07825 0.00009 0.00292 0.01011 0.01304 3.09129 D2 0.99315 0.00007 0.00304 0.01040 0.01344 1.00659 D3 -1.12452 -0.00002 0.00301 0.00958 0.01259 -1.11193 D4 1.57211 -0.00041 -0.01058 -0.00041 -0.01100 1.56111 D5 -0.64891 -0.00063 -0.01116 -0.00324 -0.01442 -0.66333 D6 -2.75369 0.00034 -0.01011 -0.00170 -0.01179 -2.76548 D7 1.41939 -0.00062 0.01216 -0.01263 -0.00047 1.41892 D8 -2.68221 -0.00004 0.01307 -0.00979 0.00329 -2.67893 D9 -0.36083 -0.00074 0.01104 -0.00990 0.00115 -0.35968 D10 2.87170 -0.00027 -0.01346 0.00697 -0.00648 2.86522 D11 -1.52248 0.00022 -0.01399 0.00921 -0.00476 -1.52724 D12 0.80602 -0.00017 -0.01472 0.00905 -0.00570 0.80032 D13 -1.10977 -0.00034 -0.00654 0.00102 -0.00552 -1.11529 D14 -3.00584 -0.00150 -0.00751 -0.00256 -0.01007 -3.01591 D15 0.82208 0.00043 -0.00750 0.00029 -0.00722 0.81486 D16 1.36008 -0.00042 -0.02046 -0.01820 -0.03865 1.32143 D17 -2.85037 0.00008 -0.01935 -0.01601 -0.03537 -2.88574 D18 -0.77424 -0.00011 -0.01907 -0.01755 -0.03662 -0.81086 D19 1.22815 0.00029 -0.00988 -0.00312 -0.01301 1.21514 D20 -1.83928 0.00021 -0.01230 -0.00915 -0.02145 -1.86073 D21 -3.01914 0.00026 -0.00951 -0.00156 -0.01106 -3.03021 D22 0.19661 0.00018 -0.01193 -0.00759 -0.01950 0.17711 D23 -0.87850 -0.00022 -0.01057 -0.00137 -0.01195 -0.89045 D24 2.33725 -0.00030 -0.01299 -0.00740 -0.02039 2.31686 D25 -2.99129 -0.00000 -0.00417 -0.00215 -0.00630 -2.99759 D26 0.09839 -0.00016 -0.00230 -0.00951 -0.01180 0.08659 D27 0.07847 0.00009 -0.00180 0.00378 0.00197 0.08044 D28 -3.11504 -0.00007 0.00007 -0.00359 -0.00352 -3.11856 D29 3.05254 0.00008 0.00346 0.00444 0.00793 3.06047 D30 -0.08622 0.00006 0.00289 0.00429 0.00720 -0.07902 D31 -0.01608 -0.00004 0.00110 -0.00142 -0.00032 -0.01641 D32 3.12834 -0.00006 0.00053 -0.00158 -0.00105 3.12728 D33 -0.09587 -0.00008 0.00161 -0.00373 -0.00213 -0.09800 D34 2.96737 -0.00010 0.00358 -0.00276 0.00081 2.96818 D35 3.09712 0.00009 -0.00023 0.00359 0.00337 3.10049 D36 -0.12282 0.00007 0.00174 0.00456 0.00631 -0.11651 D37 0.04620 0.00000 -0.00059 0.00109 0.00050 0.04669 D38 -3.08610 0.00001 -0.00024 0.00329 0.00305 -3.08305 D39 -3.01296 0.00003 -0.00267 0.00014 -0.00252 -3.01549 D40 0.13793 0.00004 -0.00231 0.00234 0.00003 0.13795 D41 -3.06469 -0.00004 -0.00182 -0.00204 -0.00385 -3.06854 D42 0.06284 -0.00018 -0.00212 -0.00633 -0.00845 0.05439 D43 -0.00345 -0.00006 0.00019 -0.00107 -0.00087 -0.00433 D44 3.12408 -0.00020 -0.00011 -0.00537 -0.00547 3.11861 D45 0.01540 0.00005 -0.00013 0.00130 0.00117 0.01657 D46 3.13835 0.00003 -0.00015 0.00129 0.00114 3.13949 D47 -3.13630 0.00004 -0.00051 -0.00110 -0.00162 -3.13792 D48 -0.01335 0.00002 -0.00054 -0.00111 -0.00165 -0.01500 D49 -0.63143 0.00007 0.00247 -0.00167 0.00080 -0.63063 D50 1.49287 0.00004 0.00274 -0.00226 0.00048 1.49335 D51 -2.73180 0.00004 0.00254 -0.00177 0.00077 -2.73104 D52 2.52017 0.00008 0.00285 0.00071 0.00357 2.52374 D53 -1.63871 0.00005 0.00312 0.00011 0.00324 -1.63547 D54 0.41980 0.00005 0.00292 0.00060 0.00353 0.42332 D55 -0.03303 -0.00003 -0.00011 -0.00124 -0.00135 -0.03438 D56 3.10566 -0.00001 0.00047 -0.00108 -0.00060 3.10507 D57 3.12669 -0.00002 -0.00009 -0.00123 -0.00132 3.12537 D58 -0.01780 0.00001 0.00049 -0.00107 -0.00057 -0.01837 D59 0.96902 0.00009 -0.00054 0.00036 -0.00017 0.96885 D60 3.03667 0.00002 -0.00069 0.00101 0.00032 3.03700 D61 -1.07472 0.00002 -0.00021 0.00060 0.00039 -1.07433 D62 -1.15105 0.00006 -0.00081 0.00081 0.00000 -1.15104 D63 0.91661 -0.00001 -0.00097 0.00146 0.00050 0.91711 D64 3.08840 -0.00002 -0.00049 0.00106 0.00057 3.08897 D65 3.09469 0.00010 -0.00059 0.00095 0.00036 3.09505 D66 -1.12084 0.00003 -0.00074 0.00160 0.00086 -1.11999 D67 1.05095 0.00003 -0.00027 0.00119 0.00093 1.05188 D68 -0.86362 0.00003 -0.00122 0.00085 -0.00037 -0.86399 D69 -3.00234 0.00002 -0.00123 0.00163 0.00040 -3.00194 D70 1.27757 0.00001 -0.00123 0.00144 0.00021 1.27778 D71 -2.99516 -0.00005 -0.00160 0.00005 -0.00155 -2.99671 D72 1.14931 -0.00006 -0.00162 0.00083 -0.00079 1.14852 D73 -0.85397 -0.00007 -0.00162 0.00064 -0.00098 -0.85495 D74 1.24782 0.00001 -0.00140 0.00024 -0.00116 1.24666 D75 -0.89089 0.00000 -0.00142 0.00102 -0.00040 -0.89129 D76 -2.89417 -0.00001 -0.00142 0.00083 -0.00059 -2.89476 D77 0.38533 -0.00008 0.00146 -0.00078 0.00068 0.38601 D78 -2.74349 0.00004 0.00173 0.00313 0.00486 -2.73863 D79 2.52827 -0.00012 0.00118 -0.00180 -0.00061 2.52766 D80 -0.60056 -0.00000 0.00146 0.00211 0.00357 -0.59699 D81 -1.76327 -0.00011 0.00145 -0.00187 -0.00042 -1.76368 D82 1.39109 0.00002 0.00173 0.00204 0.00376 1.39485 Item Value Threshold Converged? Maximum Force 0.004066 0.000450 NO RMS Force 0.000548 0.000300 NO Maximum Displacement 0.078488 0.001800 NO RMS Displacement 0.022785 0.001200 NO Predicted change in Energy=-4.542878D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.602946 0.895791 0.625308 2 1 0 1.460102 1.430267 1.556467 3 1 0 0.796102 0.194837 0.479045 4 1 0 1.621348 1.600795 -0.196190 5 8 0 2.842888 0.211426 0.726699 6 15 0 3.269015 -0.735529 -0.521962 7 7 0 4.089661 0.231611 -1.524847 8 8 0 2.140896 -1.442211 -1.094652 9 8 0 4.292269 -1.640762 0.305947 10 6 0 4.731255 -2.890145 -0.240508 11 1 0 5.457091 -2.708957 -1.017604 12 1 0 5.186918 -3.434498 0.572649 13 1 0 3.884290 -3.439305 -0.621753 14 16 0 5.549406 0.686124 -1.485560 15 6 0 5.648821 1.658688 0.051548 16 8 0 5.839886 1.679100 -2.476201 17 8 0 6.521758 -0.344106 -1.247314 18 6 0 5.557770 1.034799 1.255449 19 6 0 5.456086 1.818692 2.476812 20 6 0 5.575255 3.279272 2.423874 21 6 0 5.722898 3.856294 1.222492 22 6 0 5.739874 3.046151 0.032518 23 1 0 5.507136 -0.038349 1.309422 24 1 0 5.813241 4.921687 1.121006 25 1 0 5.824812 3.519705 -0.930802 26 6 0 5.537159 4.015378 3.737361 27 6 0 4.568533 3.342412 4.698982 28 7 0 4.955329 1.880187 4.858320 29 6 0 5.167667 1.167211 3.597200 30 1 0 6.534501 4.046082 4.170569 31 1 0 5.222723 5.041198 3.596706 32 1 0 4.589258 3.778763 5.686276 33 1 0 4.238801 1.400106 5.390571 34 1 0 5.053736 0.101706 3.664154 35 1 0 3.556214 3.341345 4.322111 36 1 0 5.797354 1.808237 5.421905 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083109 0.000000 3 H 1.078761 1.768621 0.000000 4 H 1.082695 1.768301 1.764565 0.000000 5 O 1.419891 2.021432 2.061780 2.067421 0.000000 6 P 2.598695 3.504669 2.825401 2.877384 1.624026 7 N 3.353812 4.224436 3.855447 3.119706 2.573774 8 O 2.951932 3.967750 2.639113 3.215127 2.558246 9 O 3.710600 4.360756 3.952540 4.230089 2.389213 10 C 4.986909 5.709249 5.051762 5.462785 3.757813 11 H 5.527007 6.303566 5.691818 5.827659 4.290139 12 H 5.621301 6.206690 5.697376 6.217602 4.337161 13 H 5.054972 5.859527 4.894450 5.541174 4.028731 14 S 4.480432 5.150736 5.166714 4.234234 3.527700 15 C 4.156961 4.456717 5.086698 4.035501 3.228569 16 O 5.308917 5.958761 6.031275 4.795899 4.625434 17 O 5.407289 6.052268 6.004491 5.376013 4.211820 18 C 4.007123 4.127698 4.897123 4.233559 2.885845 19 C 4.373386 4.118956 5.323854 4.679491 3.531997 20 C 4.969413 4.594094 6.011356 5.031442 4.444988 21 C 5.108348 4.916155 6.183227 4.891079 4.671759 22 C 4.699961 4.821821 5.724532 4.370769 4.112188 23 H 4.072264 4.312349 4.789336 4.478059 2.738644 24 H 5.846378 5.597272 6.922926 5.507749 5.582565 25 H 5.208700 5.440859 6.191150 4.678780 4.752251 26 C 5.907176 5.297310 6.905851 6.052819 5.549165 27 C 5.601382 4.816019 6.476598 5.973428 5.344151 28 N 5.488707 4.829211 6.270376 6.061482 4.931274 29 C 4.648984 4.240263 5.457012 5.210968 3.815482 30 H 6.842035 6.278976 7.835091 7.013351 6.339782 31 H 6.254310 5.599885 7.266498 6.260378 6.101414 32 H 6.545455 5.688793 7.372096 6.939412 6.353983 33 H 5.468985 4.735233 6.117837 6.172782 5.011310 34 H 4.666166 4.372828 5.317992 5.378737 3.678115 35 H 4.843794 3.961652 5.682242 5.214237 4.819980 36 H 6.436844 5.822047 7.214391 7.003217 5.772662 6 7 8 9 10 6 P 0.000000 7 N 1.616972 0.000000 8 O 1.449146 2.604694 0.000000 9 O 1.597477 2.626526 2.574783 0.000000 10 C 2.619109 3.436063 3.088047 1.432577 0.000000 11 H 2.987936 3.282393 3.550737 2.061465 1.078677 12 H 3.487257 4.363922 4.003417 2.022131 1.079432 13 H 2.774694 3.785945 2.692849 2.064420 1.079016 14 S 2.854786 1.529372 4.037395 3.194415 3.874173 15 C 3.424130 2.636768 4.820257 3.576496 4.649634 16 O 4.032228 2.462435 5.033268 4.599669 5.206283 17 O 3.355545 2.514670 4.518970 3.010740 3.271371 18 C 3.395828 3.245073 4.830484 3.108323 4.280910 19 C 4.505549 4.516550 5.863388 4.246757 5.484738 20 C 5.487742 5.204577 6.816689 5.508031 6.772959 21 C 5.490856 4.832563 6.802503 5.753641 6.974106 22 C 4.551230 3.615277 5.862469 4.912991 6.027559 23 H 2.974763 3.180439 4.368291 2.247352 3.337216 24 H 6.416893 5.654032 7.674272 6.785530 8.003070 25 H 4.980588 3.764997 6.182126 5.523464 6.539002 26 C 6.771811 6.641007 8.041655 6.731736 8.009941 27 C 6.751044 6.974414 7.896342 6.648842 7.954231 28 N 6.215550 6.649211 7.375448 5.793171 6.986009 29 C 4.918617 5.317219 6.163108 4.413998 5.601838 30 H 7.452989 7.277719 8.783375 7.232089 8.415494 31 H 7.358734 7.116619 8.575609 7.506226 8.824508 32 H 7.788715 8.051843 8.901349 7.642473 8.923074 33 H 6.360775 7.015029 7.384990 5.924790 7.096324 34 H 4.627068 5.279399 5.789175 3.859220 4.929660 35 H 6.337856 6.643939 7.363888 6.441486 7.812149 36 H 6.942103 7.325253 8.148656 6.350897 7.434667 11 12 13 14 15 11 H 0.000000 12 H 1.768702 0.000000 13 H 1.778710 1.767331 0.000000 14 S 3.428422 4.620297 4.531880 0.000000 15 C 4.500685 5.140569 5.436583 1.821665 0.000000 16 O 4.639944 5.989219 5.784583 1.432393 2.535041 17 O 2.603614 3.826825 4.114343 1.436524 2.541701 18 C 4.380938 4.536338 5.132448 2.763109 1.359009 19 C 5.719314 5.594131 6.302236 4.122112 2.438167 20 C 6.907722 6.975138 7.567991 4.691349 2.873959 21 C 6.941989 7.339293 7.746450 4.172963 2.491199 22 C 5.856961 6.526586 6.777345 2.812573 1.390578 23 H 3.542556 3.489871 4.234332 2.887658 2.117134 24 H 7.932669 8.397548 8.755812 4.980341 3.437723 25 H 6.240111 7.143404 7.231110 2.900480 2.111722 26 C 8.236066 8.101773 8.792391 6.193786 4.376263 27 C 8.371855 7.958362 8.646970 6.801951 5.059703 28 N 7.472516 6.831288 7.712025 6.482556 4.861590 29 C 6.033644 5.506724 6.377038 5.119728 3.611747 30 H 8.585366 8.409524 9.274750 6.652182 4.842563 31 H 9.022843 8.999090 9.565862 6.700956 4.918443 32 H 9.369399 8.862139 9.611904 7.869023 6.112901 33 H 7.709302 6.890914 7.726164 7.036237 5.528127 34 H 5.475526 4.698923 5.681141 5.206418 3.978598 35 H 8.290479 7.913893 8.398013 6.689697 5.044606 36 H 7.873252 7.167579 8.229357 7.002405 5.374492 16 17 18 19 20 16 O 0.000000 17 O 2.463427 0.000000 18 C 3.797357 3.015705 0.000000 19 C 4.969822 4.436493 1.454839 0.000000 20 C 5.161522 5.244269 2.530451 1.466389 0.000000 21 C 4.293505 4.937761 2.826515 2.407557 1.340922 22 C 2.858758 3.707176 2.360987 2.749867 2.408325 23 H 4.170287 2.767643 1.075697 2.194085 3.500465 24 H 4.843034 5.817174 3.897594 3.405048 2.109889 25 H 2.403396 3.938902 3.320506 3.826387 3.372527 26 C 6.645163 6.694888 3.878681 2.533966 1.506171 27 C 7.474369 7.263879 4.261642 2.836813 2.488693 28 N 7.390404 6.684307 3.749440 2.434362 2.875461 29 C 6.131893 5.252329 2.377712 1.327736 2.450230 30 H 7.089756 6.973333 4.303459 2.998843 2.135203 31 H 6.968844 7.358908 4.652416 3.419527 2.145739 32 H 8.520486 8.295015 5.300904 3.859265 3.444553 33 H 8.032895 7.232959 4.355728 3.185433 3.757481 34 H 6.388283 5.145518 2.631839 2.125960 3.450682 35 H 7.361743 7.307222 4.327909 3.055014 2.771946 36 H 7.899275 7.045270 4.244404 2.964817 3.346858 21 22 23 24 25 21 C 0.000000 22 C 1.439673 0.000000 23 H 3.901584 3.346460 0.000000 24 H 1.074022 2.169752 4.973044 0.000000 25 H 2.181823 1.076778 4.216547 2.485076 0.000000 26 C 2.526732 3.834887 4.725304 2.782612 4.703210 27 C 3.699003 4.820342 4.878487 4.104305 5.770974 28 N 4.208730 5.026266 4.071849 4.894308 6.079305 29 C 3.630247 4.069988 2.608169 4.543611 5.144791 30 H 3.063638 4.330677 5.091584 3.253726 5.177327 31 H 2.700197 4.117170 5.578025 2.547957 4.814123 32 H 4.606140 5.815980 5.879600 4.862725 6.736425 33 H 5.060463 5.802708 4.509280 5.754092 6.853312 34 H 4.528402 4.725392 2.402072 5.502424 5.778486 35 H 3.816717 4.822460 4.929982 4.223591 5.724634 36 H 4.672810 5.530029 4.517369 5.309572 6.579267 26 27 28 29 30 26 C 0.000000 27 C 1.521787 0.000000 28 N 2.480749 1.520888 0.000000 29 C 2.875452 2.510853 1.464188 0.000000 30 H 1.087797 2.153927 2.767289 3.238038 0.000000 31 H 1.082110 2.128110 3.413965 3.874379 1.743656 32 H 2.180086 1.079621 2.103356 3.393965 2.480484 33 H 3.355366 2.087958 1.013500 2.033030 3.709425 34 H 3.944095 3.436345 2.144461 1.073668 4.243492 35 H 2.172647 1.080196 2.092851 2.801631 3.064280 36 H 2.788702 2.094352 1.015781 2.033953 2.667804 31 32 33 34 35 31 H 0.000000 32 H 2.522167 0.000000 33 H 4.176554 2.422451 0.000000 34 H 4.942842 4.222021 2.308782 0.000000 35 H 2.488567 1.766199 2.318607 3.629151 0.000000 36 H 3.756806 2.326448 1.611410 2.560255 2.929620 36 36 H 0.000000 Stoichiometry C11H16N2O5PS(1+) Framework group C1[X(C11H16N2O5PS)] Deg. of freedom 102 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 0.593138 -1.901619 -2.307382 2 1 0 -0.423716 -2.249409 -2.442201 3 1 0 1.284998 -2.692805 -2.550444 4 1 0 0.773279 -1.053418 -2.955712 5 8 0 0.725557 -1.527760 -0.944008 6 15 0 2.191792 -1.031864 -0.452376 7 7 0 2.204395 0.565165 -0.705232 8 8 0 3.267976 -1.785239 -1.064160 9 8 0 1.948385 -1.326656 1.098683 10 6 0 3.067821 -1.382100 1.990910 11 1 0 3.417149 -0.381990 2.194117 12 1 0 2.709956 -1.841521 2.899777 13 1 0 3.850402 -1.985298 1.557327 14 16 0 1.632888 1.704223 0.140289 15 6 0 -0.161247 1.389553 0.117368 16 8 0 1.713489 2.971274 -0.522913 17 8 0 1.924809 1.650603 1.545817 18 6 0 -0.669960 0.317945 0.780522 19 6 0 -2.070649 -0.040956 0.619848 20 6 0 -2.965028 0.821840 -0.158592 21 6 0 -2.438891 1.903620 -0.751048 22 6 0 -1.030706 2.177174 -0.629226 23 1 0 -0.030792 -0.301209 1.384871 24 1 0 -3.044097 2.571200 -1.335501 25 1 0 -0.609731 3.029005 -1.135799 26 6 0 -4.417054 0.425675 -0.215393 27 6 0 -4.556214 -1.089134 -0.258107 28 7 0 -3.830874 -1.692822 0.934597 29 6 0 -2.463834 -1.204170 1.125042 30 1 0 -4.941341 0.825820 0.649656 31 1 0 -4.896375 0.838422 -1.093375 32 1 0 -5.583190 -1.416199 -0.195435 33 1 0 -3.808790 -2.701461 0.837945 34 1 0 -1.828154 -1.866965 1.681259 35 1 0 -4.090643 -1.515738 -1.134505 36 1 0 -4.362659 -1.519188 1.782457 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4660621 0.2219834 0.1862698 Standard basis: 6-31G(d) (6D, 7F) There are 340 symmetry adapted cartesian basis functions of A symmetry. There are 340 symmetry adapted basis functions of A symmetry. 340 basis functions, 672 primitive gaussians, 340 cartesian basis functions 83 alpha electrons 83 beta electrons nuclear repulsion energy 2096.9161536898 Hartrees. NAtoms= 36 NActive= 36 NUniq= 36 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= 340 RedAO= T EigKep= 3.94D-04 NBF= 340 NBsUse= 340 1.00D-06 EigRej= -1.00D+00 NBFU= 340 Initial guess from the checkpoint file: "gau.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999993 0.000613 0.000838 -0.003554 Ang= 0.42 deg. ExpMin= 9.98D-02 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 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) = -1646.91973946 A.U. after 13 cycles NFock= 13 Conv=0.40D-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 0.000342817 0.000023706 0.000031696 2 1 -0.000018489 0.000045737 -0.000062583 3 1 -0.000021669 -0.000067586 -0.000020105 4 1 -0.000024533 0.000084299 -0.000044767 5 8 0.000043141 -0.000127076 -0.000024442 6 15 -0.000724347 0.001262880 -0.000778804 7 7 0.000106340 -0.000987595 0.000123981 8 8 0.000396747 -0.000008710 0.000144221 9 8 -0.000213249 -0.000818830 0.000511697 10 6 0.000290909 0.000521962 0.000199102 11 1 -0.000091016 -0.000398457 -0.000058592 12 1 0.000189828 -0.000040871 -0.000086233 13 1 -0.000059670 0.000018103 -0.000126758 14 16 -0.000653175 0.000644781 0.000130594 15 6 0.000329897 0.000339470 -0.000537472 16 8 -0.000027260 -0.000078857 -0.000074295 17 8 0.000234675 -0.000007019 0.000022015 18 6 -0.000361858 -0.000321992 0.000437828 19 6 0.000269286 0.000569660 -0.000712235 20 6 0.000140369 0.000204972 0.000100019 21 6 0.000039721 0.000204216 0.000153498 22 6 -0.000016043 -0.000625827 -0.000300451 23 1 0.000168349 0.000058800 -0.000010853 24 1 0.000007919 -0.000002885 -0.000053440 25 1 -0.000067847 0.000168912 0.000093974 26 6 0.000055396 -0.000061173 0.000010512 27 6 -0.000055153 0.000244269 0.000012098 28 7 -0.000097440 -0.000268122 0.000015656 29 6 -0.000203321 -0.000523331 0.000864488 30 1 0.000003111 0.000014308 -0.000029270 31 1 -0.000032853 0.000017067 0.000013697 32 1 -0.000005055 -0.000067513 0.000026611 33 1 -0.000005614 0.000032800 0.000058902 34 1 0.000060530 -0.000020382 0.000015990 35 1 -0.000013490 -0.000032963 -0.000025663 36 1 0.000013050 0.000003246 -0.000020616 ------------------------------------------------------------------- Cartesian Forces: Max 0.001262880 RMS 0.000309983 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001302931 RMS 0.000201308 Search for a local minimum. Step number 32 out of a maximum of 195 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 31 32 DE= -8.45D-05 DEPred=-4.54D-05 R= 1.86D+00 TightC=F SS= 1.41D+00 RLast= 8.90D-02 DXNew= 2.0505D+00 2.6711D-01 Trust test= 1.86D+00 RLast= 8.90D-02 DXMaxT set to 1.22D+00 ITU= 1 1 1 1 1 1 0 -1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 0 0 0 0 0 1 1 0 1 0 Eigenvalues --- 0.00223 0.00274 0.00303 0.00458 0.00587 Eigenvalues --- 0.00717 0.00815 0.01028 0.01144 0.01219 Eigenvalues --- 0.01306 0.01664 0.01698 0.01865 0.01946 Eigenvalues --- 0.02138 0.02235 0.02443 0.03487 0.03762 Eigenvalues --- 0.04598 0.05196 0.05420 0.05799 0.06138 Eigenvalues --- 0.07802 0.08010 0.09042 0.09568 0.09783 Eigenvalues --- 0.09858 0.09964 0.10175 0.10433 0.10632 Eigenvalues --- 0.12210 0.12977 0.13662 0.14200 0.14858 Eigenvalues --- 0.15687 0.15888 0.15994 0.16016 0.16031 Eigenvalues --- 0.16082 0.16141 0.16393 0.16599 0.16666 Eigenvalues --- 0.17757 0.18694 0.19226 0.19791 0.20535 Eigenvalues --- 0.21708 0.22557 0.23121 0.23709 0.23880 Eigenvalues --- 0.23989 0.24793 0.25996 0.27070 0.27265 Eigenvalues --- 0.28782 0.30271 0.30817 0.31846 0.32295 Eigenvalues --- 0.33310 0.33457 0.33584 0.33696 0.33718 Eigenvalues --- 0.33815 0.33997 0.34258 0.34419 0.34676 Eigenvalues --- 0.34811 0.34878 0.34988 0.35693 0.35708 Eigenvalues --- 0.37291 0.37853 0.37968 0.38067 0.41476 Eigenvalues --- 0.41923 0.42989 0.45552 0.48111 0.50378 Eigenvalues --- 0.53049 0.55045 0.57700 0.58788 0.65137 Eigenvalues --- 0.72479 1.03220 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 32 31 30 29 28 RFO step: Lambda=-7.37352724D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.57440 -0.33699 -0.07368 -0.30432 0.14059 Iteration 1 RMS(Cart)= 0.01393556 RMS(Int)= 0.00006088 Iteration 2 RMS(Cart)= 0.00016666 RMS(Int)= 0.00000326 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000326 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04678 -0.00003 0.00078 -0.00036 0.00041 2.04719 R2 2.03856 0.00006 0.00017 0.00005 0.00022 2.03879 R3 2.04600 0.00009 -0.00029 0.00016 -0.00013 2.04587 R4 2.68321 -0.00019 -0.00153 0.00044 -0.00108 2.68212 R5 3.06896 -0.00020 0.00308 -0.00181 0.00127 3.07023 R6 3.05563 -0.00055 -0.00425 -0.00006 -0.00430 3.05133 R7 2.73849 -0.00036 -0.00000 -0.00121 -0.00121 2.73728 R8 3.01879 0.00071 0.00164 0.00094 0.00257 3.02137 R9 2.89009 -0.00006 0.00054 -0.00166 -0.00112 2.88898 R10 2.70718 0.00004 -0.00233 0.00054 -0.00179 2.70539 R11 2.03840 -0.00009 -0.00005 -0.00016 -0.00021 2.03819 R12 2.03983 0.00004 0.00035 -0.00015 0.00020 2.04003 R13 2.03904 0.00008 0.00046 0.00005 0.00051 2.03955 R14 3.44245 0.00007 -0.00107 -0.00036 -0.00143 3.44102 R15 2.70683 -0.00001 -0.00013 -0.00030 -0.00043 2.70640 R16 2.71464 0.00017 0.00040 -0.00002 0.00038 2.71502 R17 2.56815 0.00058 0.00150 0.00016 0.00166 2.56982 R18 2.62781 -0.00021 -0.00212 0.00031 -0.00181 2.62600 R19 2.74925 0.00012 0.00008 -0.00017 -0.00010 2.74915 R20 2.03277 -0.00007 0.00050 0.00005 0.00054 2.03331 R21 2.77107 0.00006 0.00086 -0.00013 0.00074 2.77181 R22 2.50906 0.00101 0.00145 0.00059 0.00204 2.51110 R23 2.53398 0.00017 -0.00067 0.00081 0.00014 2.53411 R24 2.84625 0.00007 -0.00016 0.00015 -0.00001 2.84624 R25 2.72059 0.00040 0.00017 0.00068 0.00085 2.72144 R26 2.02961 0.00000 0.00000 0.00003 0.00004 2.02965 R27 2.03482 -0.00002 0.00009 -0.00006 0.00004 2.03485 R28 2.87576 0.00018 0.00045 -0.00001 0.00044 2.87620 R29 2.05564 -0.00001 -0.00009 0.00001 -0.00008 2.05556 R30 2.04489 0.00002 0.00010 -0.00008 0.00002 2.04491 R31 2.87406 0.00021 0.00061 0.00021 0.00082 2.87488 R32 2.04019 -0.00000 -0.00002 -0.00005 -0.00006 2.04012 R33 2.04127 0.00002 0.00002 -0.00001 0.00001 2.04129 R34 2.76691 -0.00006 -0.00025 0.00002 -0.00023 2.76668 R35 1.91524 0.00002 0.00003 -0.00001 0.00002 1.91526 R36 1.91955 -0.00000 0.00003 -0.00003 0.00000 1.91955 R37 2.02894 0.00001 0.00015 -0.00004 0.00012 2.02906 A1 1.91619 0.00002 -0.00031 0.00008 -0.00023 1.91596 A2 1.91052 -0.00007 -0.00055 -0.00029 -0.00084 1.90968 A3 1.86672 0.00008 -0.00036 0.00057 0.00021 1.86693 A4 1.91022 -0.00000 -0.00035 -0.00007 -0.00042 1.90980 A5 1.92799 -0.00007 -0.00016 0.00005 -0.00012 1.92787 A6 1.93177 0.00004 0.00171 -0.00032 0.00139 1.93316 A7 2.04347 -0.00013 0.00127 -0.00046 0.00081 2.04428 A8 1.83515 -0.00044 0.00224 -0.00143 0.00081 1.83596 A9 1.96485 0.00036 -0.00117 0.00234 0.00117 1.96602 A10 1.67098 -0.00004 -0.00159 -0.00063 -0.00222 1.66876 A11 2.02824 -0.00007 -0.00001 0.00040 0.00038 2.02863 A12 1.91270 0.00056 0.00079 0.00050 0.00129 1.91399 A13 2.01210 -0.00037 -0.00031 -0.00133 -0.00164 2.01046 A14 2.27344 0.00130 0.00496 0.00168 0.00664 2.28008 A15 2.08609 0.00015 0.00036 -0.00106 -0.00070 2.08539 A16 1.91188 0.00054 0.00179 0.00185 0.00364 1.91552 A17 1.85648 0.00015 0.00072 0.00039 0.00111 1.85759 A18 1.91570 -0.00016 0.00137 -0.00178 -0.00042 1.91529 A19 1.92129 -0.00025 0.00123 -0.00174 -0.00051 1.92078 A20 1.93813 -0.00029 -0.00261 0.00004 -0.00257 1.93556 A21 1.91863 0.00004 -0.00233 0.00126 -0.00107 1.91756 A22 1.80537 0.00055 0.00484 -0.00297 0.00187 1.80725 A23 1.96256 -0.00029 -0.00084 0.00134 0.00048 1.96304 A24 2.02327 0.00015 -0.00134 0.00045 -0.00089 2.02238 A25 1.77460 0.00019 0.00166 -0.00074 0.00092 1.77551 A26 1.77829 -0.00043 -0.00316 0.00021 -0.00294 1.77534 A27 2.06530 -0.00005 0.00003 0.00059 0.00062 2.06592 A28 2.09294 -0.00006 -0.00242 -0.00006 -0.00249 2.09044 A29 2.12318 0.00021 0.00241 0.00021 0.00260 2.12578 A30 2.06526 -0.00015 0.00024 -0.00011 0.00012 2.06538 A31 2.09558 0.00007 -0.00038 0.00022 -0.00016 2.09542 A32 2.10086 -0.00005 0.00000 -0.00026 -0.00026 2.10060 A33 2.08533 -0.00001 0.00030 0.00030 0.00059 2.08592 A34 2.09520 0.00004 -0.00023 0.00035 0.00011 2.09531 A35 2.04791 -0.00005 -0.00027 -0.00053 -0.00080 2.04711 A36 2.13749 0.00001 0.00054 0.00018 0.00073 2.13821 A37 2.05998 -0.00010 -0.00039 -0.00019 -0.00058 2.05940 A38 2.04121 -0.00008 -0.00066 -0.00028 -0.00094 2.04027 A39 2.18193 0.00017 0.00104 0.00047 0.00151 2.18344 A40 2.09404 0.00008 0.00060 -0.00014 0.00046 2.09450 A41 2.11856 0.00001 -0.00039 0.00038 -0.00000 2.11856 A42 2.07044 -0.00010 -0.00021 -0.00024 -0.00046 2.06998 A43 2.15242 0.00006 0.00001 0.00003 0.00004 2.15246 A44 2.04453 0.00016 0.00106 0.00054 0.00160 2.04613 A45 2.08623 -0.00022 -0.00107 -0.00057 -0.00164 2.08460 A46 1.92948 0.00010 0.00005 -0.00015 -0.00010 1.92938 A47 1.91548 -0.00002 0.00004 0.00012 0.00016 1.91565 A48 1.93617 -0.00004 0.00034 -0.00001 0.00033 1.93650 A49 1.92241 -0.00002 -0.00033 0.00031 -0.00002 1.92239 A50 1.89273 -0.00004 -0.00012 -0.00031 -0.00043 1.89230 A51 1.86651 0.00001 0.00001 0.00005 0.00005 1.86656 A52 1.90656 0.00011 0.00076 -0.00006 0.00069 1.90725 A53 1.96808 0.00002 0.00043 0.00004 0.00047 1.96855 A54 1.95679 -0.00003 -0.00039 0.00004 -0.00036 1.95644 A55 1.86282 -0.00011 -0.00051 0.00000 -0.00051 1.86231 A56 1.84829 -0.00002 -0.00037 -0.00007 -0.00044 1.84785 A57 1.91500 0.00002 0.00004 0.00004 0.00008 1.91508 A58 1.99853 -0.00003 0.00000 0.00004 0.00004 1.99857 A59 1.90777 0.00000 -0.00056 0.00011 -0.00045 1.90732 A60 1.91457 -0.00002 0.00067 -0.00028 0.00039 1.91496 A61 1.90096 0.00005 0.00006 0.00013 0.00020 1.90116 A62 1.89988 -0.00001 -0.00012 -0.00000 -0.00012 1.89975 A63 1.83498 -0.00000 -0.00006 0.00000 -0.00006 1.83492 A64 2.11692 -0.00009 -0.00024 -0.00017 -0.00041 2.11650 A65 2.16834 0.00005 -0.00020 0.00011 -0.00010 2.16824 A66 1.99780 0.00004 0.00039 0.00009 0.00048 1.99828 D1 3.09129 0.00003 0.01354 -0.00091 0.01263 3.10392 D2 1.00659 -0.00001 0.01422 -0.00137 0.01285 1.01944 D3 -1.11193 0.00001 0.01362 -0.00109 0.01253 -1.09940 D4 1.56111 -0.00038 -0.00216 -0.00623 -0.00839 1.55272 D5 -0.66333 -0.00021 -0.00300 -0.00724 -0.01025 -0.67357 D6 -2.76548 0.00011 -0.00137 -0.00623 -0.00759 -2.77307 D7 1.41892 -0.00020 -0.01535 -0.00707 -0.02241 1.39651 D8 -2.67893 -0.00013 -0.01511 -0.00487 -0.01999 -2.69891 D9 -0.35968 -0.00017 -0.01478 -0.00594 -0.02073 -0.38041 D10 2.86522 0.00025 0.00128 0.00674 0.00803 2.87324 D11 -1.52724 -0.00012 0.00324 0.00504 0.00829 -1.51895 D12 0.80032 -0.00001 0.00372 0.00487 0.00858 0.80890 D13 -1.11529 0.00041 0.00081 0.01583 0.01664 -1.09865 D14 -3.01591 0.00001 -0.00328 0.01770 0.01442 -3.00149 D15 0.81486 0.00029 -0.00059 0.01447 0.01387 0.82873 D16 1.32143 -0.00016 -0.00424 -0.01566 -0.01990 1.30153 D17 -2.88574 -0.00009 -0.00141 -0.01652 -0.01793 -2.90367 D18 -0.81086 -0.00005 -0.00303 -0.01576 -0.01879 -0.82965 D19 1.21514 0.00015 -0.01394 0.01382 -0.00012 1.21501 D20 -1.86073 0.00014 -0.01783 0.01325 -0.00458 -1.86532 D21 -3.03021 0.00010 -0.01255 0.01395 0.00141 -3.02880 D22 0.17711 0.00009 -0.01644 0.01338 -0.00305 0.17406 D23 -0.89045 -0.00005 -0.01307 0.01439 0.00131 -0.88914 D24 2.31686 -0.00006 -0.01696 0.01382 -0.00314 2.31372 D25 -2.99759 -0.00007 -0.00270 -0.00288 -0.00556 -3.00316 D26 0.08659 0.00004 -0.00433 0.00222 -0.00210 0.08449 D27 0.08044 -0.00005 0.00115 -0.00231 -0.00116 0.07928 D28 -3.11856 0.00007 -0.00049 0.00279 0.00230 -3.11626 D29 3.06047 0.00004 0.00428 0.00192 0.00621 3.06669 D30 -0.07902 0.00006 0.00357 0.00339 0.00697 -0.07206 D31 -0.01641 0.00003 0.00056 0.00135 0.00192 -0.01449 D32 3.12728 0.00004 -0.00015 0.00282 0.00267 3.12995 D33 -0.09800 0.00004 -0.00208 0.00154 -0.00055 -0.09854 D34 2.96818 0.00002 -0.00141 0.00150 0.00009 2.96827 D35 3.10049 -0.00008 -0.00046 -0.00350 -0.00395 3.09654 D36 -0.11651 -0.00010 0.00022 -0.00353 -0.00331 -0.11983 D37 0.04669 -0.00001 0.00130 0.00032 0.00163 0.04832 D38 -3.08305 -0.00004 0.00221 0.00003 0.00224 -3.08081 D39 -3.01549 0.00001 0.00063 0.00039 0.00102 -3.01446 D40 0.13795 -0.00002 0.00154 0.00010 0.00163 0.13959 D41 -3.06854 0.00003 -0.00115 0.00092 -0.00023 -3.06877 D42 0.05439 0.00003 -0.00530 0.00313 -0.00217 0.05223 D43 -0.00433 0.00002 -0.00050 0.00089 0.00040 -0.00393 D44 3.11861 0.00001 -0.00465 0.00310 -0.00154 3.11706 D45 0.01657 -0.00001 0.00038 -0.00131 -0.00093 0.01564 D46 3.13949 -0.00001 0.00014 -0.00113 -0.00099 3.13851 D47 -3.13792 0.00002 -0.00062 -0.00099 -0.00162 -3.13954 D48 -0.01500 0.00002 -0.00086 -0.00081 -0.00167 -0.01667 D49 -0.63063 0.00003 -0.00096 -0.00089 -0.00185 -0.63247 D50 1.49335 0.00006 -0.00131 -0.00051 -0.00183 1.49152 D51 -2.73104 0.00004 -0.00107 -0.00039 -0.00146 -2.73250 D52 2.52374 -0.00000 0.00003 -0.00120 -0.00117 2.52256 D53 -1.63547 0.00003 -0.00033 -0.00083 -0.00115 -1.63662 D54 0.42332 0.00001 -0.00009 -0.00070 -0.00078 0.42254 D55 -0.03438 0.00000 -0.00139 0.00055 -0.00084 -0.03522 D56 3.10507 -0.00001 -0.00066 -0.00095 -0.00160 3.10347 D57 3.12537 0.00001 -0.00115 0.00037 -0.00079 3.12458 D58 -0.01837 -0.00001 -0.00042 -0.00113 -0.00155 -0.01992 D59 0.96885 0.00006 0.00007 0.00078 0.00085 0.96970 D60 3.03700 0.00001 0.00020 0.00077 0.00097 3.03797 D61 -1.07433 0.00003 0.00028 0.00089 0.00117 -1.07316 D62 -1.15104 0.00003 0.00021 0.00052 0.00073 -1.15032 D63 0.91711 -0.00002 0.00034 0.00050 0.00084 0.91795 D64 3.08897 0.00000 0.00041 0.00063 0.00104 3.09001 D65 3.09505 0.00005 0.00045 0.00047 0.00092 3.09597 D66 -1.11999 -0.00000 0.00058 0.00045 0.00104 -1.11895 D67 1.05188 0.00002 0.00066 0.00058 0.00124 1.05311 D68 -0.86399 0.00003 0.00117 0.00017 0.00134 -0.86265 D69 -3.00194 -0.00003 0.00151 -0.00012 0.00140 -3.00055 D70 1.27778 -0.00001 0.00153 -0.00003 0.00150 1.27928 D71 -2.99671 0.00001 0.00052 0.00015 0.00068 -2.99604 D72 1.14852 -0.00004 0.00087 -0.00013 0.00074 1.14925 D73 -0.85495 -0.00003 0.00088 -0.00004 0.00084 -0.85411 D74 1.24666 0.00004 0.00090 0.00014 0.00104 1.24770 D75 -0.89129 -0.00001 0.00124 -0.00015 0.00110 -0.89020 D76 -2.89476 0.00000 0.00126 -0.00006 0.00120 -2.89356 D77 0.38601 -0.00005 -0.00107 -0.00104 -0.00212 0.38390 D78 -2.73863 -0.00005 0.00270 -0.00305 -0.00035 -2.73898 D79 2.52766 -0.00003 -0.00176 -0.00077 -0.00253 2.52513 D80 -0.59699 -0.00002 0.00201 -0.00278 -0.00076 -0.59775 D81 -1.76368 -0.00001 -0.00186 -0.00070 -0.00256 -1.76624 D82 1.39485 -0.00000 0.00191 -0.00270 -0.00079 1.39406 Item Value Threshold Converged? Maximum Force 0.001303 0.000450 NO RMS Force 0.000201 0.000300 YES Maximum Displacement 0.063032 0.001800 NO RMS Displacement 0.013911 0.001200 NO Predicted change in Energy=-3.510056D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.624523 0.916022 0.620164 2 1 0 1.492396 1.463623 1.545516 3 1 0 0.806964 0.225165 0.484907 4 1 0 1.649178 1.611455 -0.209200 5 8 0 2.854119 0.215006 0.725679 6 15 0 3.272106 -0.739439 -0.520901 7 7 0 4.097127 0.216251 -1.527497 8 8 0 2.140210 -1.442429 -1.089037 9 8 0 4.289366 -1.648719 0.312573 10 6 0 4.726622 -2.898203 -0.232558 11 1 0 5.442074 -2.721827 -1.020162 12 1 0 5.193357 -3.438135 0.577402 13 1 0 3.876977 -3.452323 -0.601216 14 16 0 5.551341 0.686110 -1.486696 15 6 0 5.641403 1.661980 0.047995 16 8 0 5.834084 1.678540 -2.479793 17 8 0 6.533150 -0.333865 -1.241996 18 6 0 5.555941 1.036058 1.252244 19 6 0 5.453388 1.818413 2.474460 20 6 0 5.566338 3.279922 2.422737 21 6 0 5.707259 3.858230 1.221085 22 6 0 5.724472 3.048997 0.029951 23 1 0 5.513644 -0.037792 1.305136 24 1 0 5.791966 4.924125 1.119794 25 1 0 5.802538 3.525504 -0.932514 26 6 0 5.530579 4.013100 3.737918 27 6 0 4.566614 3.335359 4.701239 28 7 0 4.957771 1.873538 4.857746 29 6 0 5.170389 1.163195 3.595331 30 1 0 6.529132 4.045559 4.168094 31 1 0 5.212701 5.038361 3.600887 32 1 0 4.588274 3.769843 5.689299 33 1 0 4.243008 1.390995 5.390165 34 1 0 5.059921 0.097143 3.660328 35 1 0 3.553420 3.331636 4.326724 36 1 0 5.800645 1.802603 5.420191 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083328 0.000000 3 H 1.078879 1.768753 0.000000 4 H 1.082627 1.767898 1.764344 0.000000 5 O 1.419318 2.021253 2.061290 2.067837 0.000000 6 P 2.599444 3.505842 2.831790 2.873631 1.624697 7 N 3.349015 4.217104 3.856815 3.110781 2.573300 8 O 2.957972 3.975635 2.652493 3.215811 2.559288 9 O 3.711320 4.362323 3.958316 4.227479 2.388318 10 C 4.989837 5.713781 5.062994 5.459692 3.757201 11 H 5.522528 6.300845 5.695107 5.815588 4.286078 12 H 5.630017 6.217844 5.715660 6.219189 4.340445 13 H 5.064361 5.870367 4.912083 5.546045 4.031897 14 S 4.462244 5.125804 5.158372 4.208935 3.520163 15 C 4.125428 4.415447 5.062325 4.000821 3.212778 16 O 5.283140 5.924487 6.014455 4.761673 4.614886 17 O 5.396710 6.034102 6.006989 5.357623 4.208120 18 C 3.983714 4.096488 4.878435 4.210665 2.872497 19 C 4.348900 4.083903 5.299624 4.660137 3.519282 20 C 4.937125 4.545928 5.978158 5.005499 4.430558 21 C 5.068179 4.858443 6.144430 4.854044 4.653914 22 C 4.659133 4.766635 5.688840 4.328018 4.093222 23 H 4.062538 4.299123 4.784847 4.466243 2.733633 24 H 5.803629 5.535578 6.879939 5.468336 5.564358 25 H 5.164883 5.382314 6.152810 4.630029 4.733093 26 C 5.879588 5.254843 6.873359 6.034311 5.537376 27 C 5.582497 4.786732 6.448701 5.966213 5.336134 28 N 5.475809 4.811208 6.250445 6.057179 4.924435 29 C 4.635286 4.221330 5.440048 5.203299 3.807765 30 H 6.814470 6.238030 7.804132 6.992819 6.326854 31 H 6.225224 5.553735 7.230955 6.241726 6.090524 32 H 6.528725 5.663396 7.344981 6.934639 6.346785 33 H 5.462140 4.727839 6.101403 6.174904 5.006934 34 H 4.659949 4.366569 5.309174 5.375831 3.673094 35 H 4.826430 3.933499 5.652676 5.211503 4.813515 36 H 6.423883 5.804224 7.195984 6.997232 5.765494 6 7 8 9 10 6 P 0.000000 7 N 1.614694 0.000000 8 O 1.448504 2.602497 0.000000 9 O 1.598839 2.626962 2.574090 0.000000 10 C 2.618974 3.431174 3.089071 1.431632 0.000000 11 H 2.981256 3.270868 3.541738 2.063123 1.078563 12 H 3.490048 4.357391 4.010183 2.022213 1.079538 13 H 2.780658 3.790105 2.700741 2.063507 1.079284 14 S 2.856547 1.528781 4.040374 3.206459 3.885914 15 C 3.421114 2.637631 4.815449 3.585908 4.659485 16 O 4.030832 2.462148 5.031833 4.610218 5.217577 17 O 3.364353 2.513632 4.533236 3.029867 3.295199 18 C 3.392982 3.244562 4.826149 3.113715 4.286119 19 C 4.502530 4.519074 5.857367 4.248495 5.486584 20 C 5.484866 5.210472 6.809663 5.511348 6.776795 21 C 5.486624 4.838517 6.793931 5.758673 6.980267 22 C 4.546403 3.619164 5.854227 4.920156 6.036042 23 H 2.975098 3.177243 4.368653 2.253691 3.341535 24 H 6.412295 5.660805 7.664677 6.790560 8.009534 25 H 4.976167 3.770091 6.173937 5.532858 6.550690 26 C 6.769406 6.647966 8.034731 6.732740 8.011064 27 C 6.749109 6.981864 7.889360 6.646676 7.951432 28 N 6.212806 6.652717 7.368753 5.788926 6.980985 29 C 4.915980 5.319019 6.157481 4.411300 5.598627 30 H 7.449234 7.281347 8.775995 7.232317 8.416093 31 H 7.357854 7.127243 8.569495 7.508835 8.827267 32 H 7.786687 8.059243 8.894192 7.639329 8.919102 33 H 6.357837 7.018216 7.377677 5.918103 7.088449 34 H 4.623724 5.277755 5.783724 3.853473 4.923185 35 H 6.336580 6.653807 7.356585 6.438864 7.808608 36 H 6.939168 7.327269 8.142424 6.346917 7.429985 11 12 13 14 15 11 H 0.000000 12 H 1.768379 0.000000 13 H 1.777264 1.766975 0.000000 14 S 3.441458 4.625803 4.551285 0.000000 15 C 4.516465 5.147056 5.448923 1.820909 0.000000 16 O 4.652679 5.994775 5.803884 1.432166 2.535175 17 O 2.634772 3.839498 4.146159 1.436724 2.538244 18 C 4.393005 4.539304 5.138073 2.761209 1.359889 19 C 5.729423 5.594439 6.302818 4.120978 2.438760 20 C 6.920259 6.976866 7.571087 4.691668 2.874504 21 C 6.956340 7.342709 7.753380 4.173576 2.490782 22 C 5.872384 6.531819 6.788134 2.813081 1.389620 23 H 3.551925 3.492064 4.239325 2.884403 2.118006 24 H 7.947479 8.401186 8.763215 4.981211 3.437007 25 H 6.258335 7.151448 7.246213 2.903855 2.111891 26 C 8.246599 8.100832 8.791759 6.194020 4.376709 27 C 8.377969 7.954815 8.640849 6.802849 5.060440 28 N 7.476746 6.825740 7.702804 6.481841 4.862696 29 C 6.039039 5.502787 6.370788 5.118568 3.613064 30 H 8.596349 8.407321 9.273537 6.649708 4.841976 31 H 9.034779 8.999602 9.567317 6.703750 4.920039 32 H 9.374840 8.857346 9.603969 7.869677 6.113631 33 H 7.710081 6.883774 7.712869 7.035610 5.528808 34 H 5.477191 4.692593 5.670875 5.203867 3.979420 35 H 8.294614 7.910538 8.391150 6.692260 5.045290 36 H 7.878908 7.161477 8.220225 7.000985 5.376395 16 17 18 19 20 16 O 0.000000 17 O 2.463860 0.000000 18 C 3.797136 3.008797 0.000000 19 C 4.970826 4.428344 1.454788 0.000000 20 C 5.164389 5.236835 2.530827 1.466779 0.000000 21 C 4.296933 4.931787 2.826398 2.407541 1.340995 22 C 2.861640 3.703453 2.361001 2.750172 2.409099 23 H 4.168232 2.759517 1.075984 2.194641 3.501291 24 H 4.846919 5.811528 3.897476 3.405173 2.109971 25 H 2.409636 3.940089 3.321343 3.826687 3.372508 26 C 6.648475 6.685865 3.878401 2.533562 1.506164 27 C 7.477884 7.256205 4.261587 2.836554 2.488794 28 N 7.392255 6.675425 3.749510 2.434898 2.877071 29 C 6.132960 5.243857 2.377997 1.328816 2.451995 30 H 7.090858 6.960492 4.301904 2.997633 2.135285 31 H 6.974897 7.352409 4.653211 3.419771 2.145975 32 H 8.524063 8.286484 5.300700 3.858976 3.444860 33 H 8.034328 7.225333 4.355704 3.185756 3.758307 34 H 6.387584 5.137018 2.631818 2.126940 3.452270 35 H 7.366330 7.302419 4.328071 3.054604 2.771223 36 H 7.901029 7.034614 4.244909 2.966171 3.349940 21 22 23 24 25 21 C 0.000000 22 C 1.440123 0.000000 23 H 3.901736 3.346462 0.000000 24 H 1.074043 2.169889 4.973172 0.000000 25 H 2.181232 1.076797 4.217537 2.483590 0.000000 26 C 2.527775 3.836158 4.725298 2.784397 4.703684 27 C 3.699451 4.821159 4.879399 4.105170 5.770861 28 N 4.210230 5.027637 4.072250 4.896351 6.080274 29 C 3.631596 4.071264 2.608676 4.545244 5.146017 30 H 3.065196 4.331840 5.089352 3.256905 5.178281 31 H 2.701991 4.119595 5.579281 2.550377 4.815431 32 H 4.607046 5.817111 5.880075 4.864322 6.736657 33 H 5.060880 5.803068 4.510367 5.754855 6.853067 34 H 4.529319 4.725961 2.402291 5.503632 5.779216 35 H 3.815929 4.822407 4.932091 4.222737 5.723259 36 H 4.676196 5.532990 4.516980 5.313887 6.582192 26 27 28 29 30 26 C 0.000000 27 C 1.522021 0.000000 28 N 2.481904 1.521322 0.000000 29 C 2.876112 2.511150 1.464065 0.000000 30 H 1.087756 2.154090 2.768117 3.237632 0.000000 31 H 1.082120 2.128008 3.414790 3.875401 1.743665 32 H 2.180596 1.079587 2.103326 3.393843 2.481333 33 H 3.356068 2.088036 1.013511 2.033065 3.710328 34 H 3.944903 3.436989 2.144720 1.073730 4.243395 35 H 2.172611 1.080203 2.092902 2.802081 3.064263 36 H 2.790927 2.095009 1.015781 2.033760 2.670073 31 32 33 34 35 31 H 0.000000 32 H 2.522006 0.000000 33 H 4.176733 2.422315 0.000000 34 H 4.943937 4.222310 2.309488 0.000000 35 H 2.488566 1.766227 2.317871 3.629818 0.000000 36 H 3.758413 2.326434 1.611383 2.560153 2.929783 36 36 H 0.000000 Stoichiometry C11H16N2O5PS(1+) Framework group C1[X(C11H16N2O5PS)] Deg. of freedom 102 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 0.575167 -1.856874 -2.320256 2 1 0 -0.447935 -2.185454 -2.457722 3 1 0 1.252965 -2.654744 -2.580972 4 1 0 0.766387 -1.000423 -2.954295 5 8 0 0.718821 -1.511384 -0.951146 6 15 0 2.190784 -1.031298 -0.458720 7 7 0 2.214197 0.566526 -0.690344 8 8 0 3.260192 -1.784223 -1.081321 9 8 0 1.948309 -1.346949 1.089782 10 6 0 3.068148 -1.412559 1.979291 11 1 0 3.431735 -0.417478 2.181574 12 1 0 2.708602 -1.867498 2.889872 13 1 0 3.843468 -2.024810 1.544684 14 16 0 1.635318 1.703331 0.152120 15 6 0 -0.157816 1.388210 0.119278 16 8 0 1.720163 2.971668 -0.507595 17 8 0 1.915954 1.646033 1.560004 18 6 0 -0.666947 0.314328 0.780231 19 6 0 -2.067797 -0.043497 0.619019 20 6 0 -2.962536 0.822263 -0.156444 21 6 0 -2.435275 1.904600 -0.747046 22 6 0 -1.026342 2.176823 -0.625567 23 1 0 -0.027959 -0.304769 1.385338 24 1 0 -3.039891 2.574031 -1.330030 25 1 0 -0.606281 3.028806 -1.132685 26 6 0 -4.414967 0.427233 -0.210524 27 6 0 -4.555107 -1.087577 -0.258037 28 7 0 -3.827860 -1.696804 0.931238 29 6 0 -2.460715 -1.208966 1.122057 30 1 0 -4.936701 0.824679 0.657257 31 1 0 -4.896697 0.842825 -1.085855 32 1 0 -5.581971 -1.414735 -0.194601 33 1 0 -3.805996 -2.704961 0.829527 34 1 0 -1.823906 -1.873805 1.674651 35 1 0 -4.091115 -1.511195 -1.136728 36 1 0 -4.358297 -1.527423 1.780802 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4662752 0.2221437 0.1865207 Standard basis: 6-31G(d) (6D, 7F) There are 340 symmetry adapted cartesian basis functions of A symmetry. There are 340 symmetry adapted basis functions of A symmetry. 340 basis functions, 672 primitive gaussians, 340 cartesian basis functions 83 alpha electrons 83 beta electrons nuclear repulsion energy 2097.3294932569 Hartrees. NAtoms= 36 NActive= 36 NUniq= 36 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= 340 RedAO= T EigKep= 3.94D-04 NBF= 340 NBsUse= 340 1.00D-06 EigRej= -1.00D+00 NBFU= 340 Initial guess from the checkpoint file: "gau.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999993 -0.003585 -0.000336 0.000543 Ang= -0.42 deg. ExpMin= 9.98D-02 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 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) = -1646.91977262 A.U. after 12 cycles NFock= 12 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 0.000037073 0.000007019 0.000112980 2 1 -0.000034062 -0.000053163 -0.000120588 3 1 -0.000012269 -0.000049492 -0.000019554 4 1 0.000070406 0.000086346 -0.000142221 5 8 0.000216556 -0.000154233 -0.000141551 6 15 -0.000042723 0.000382225 0.000728321 7 7 -0.000006413 -0.000291923 -0.000582048 8 8 -0.000361095 -0.000203631 -0.000182236 9 8 -0.000152461 0.000103025 0.000144746 10 6 -0.000208434 -0.000203853 0.000062551 11 1 0.000159559 -0.000032039 -0.000082148 12 1 0.000225238 0.000127478 -0.000094184 13 1 0.000009538 0.000078832 -0.000064718 14 16 -0.000101250 0.000427393 0.000550669 15 6 0.000256375 -0.000012153 -0.000008887 16 8 0.000016741 -0.000054876 -0.000272844 17 8 0.000028197 -0.000201205 -0.000179652 18 6 -0.000177553 -0.000193385 0.000091109 19 6 0.000048353 -0.000005082 0.000300841 20 6 0.000193193 -0.000185945 -0.000045682 21 6 -0.000013506 0.000150329 0.000428662 22 6 -0.000194705 -0.000210870 -0.000235349 23 1 0.000061207 0.000294411 0.000007582 24 1 0.000041597 -0.000013735 -0.000025131 25 1 0.000040414 0.000001262 0.000056756 26 6 -0.000076231 -0.000056050 0.000073123 27 6 -0.000017209 0.000120768 -0.000053504 28 7 -0.000097758 -0.000142753 -0.000037044 29 6 -0.000067702 0.000213728 -0.000307494 30 1 0.000020620 0.000013818 -0.000042795 31 1 -0.000027853 0.000020933 0.000001045 32 1 0.000017793 -0.000013140 0.000020080 33 1 0.000004652 0.000004454 0.000050587 34 1 0.000136094 0.000017593 0.000025568 35 1 -0.000014077 -0.000021656 0.000000309 36 1 0.000021694 0.000049566 -0.000017298 ------------------------------------------------------------------- Cartesian Forces: Max 0.000728321 RMS 0.000176599 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000605391 RMS 0.000125475 Search for a local minimum. Step number 33 out of a maximum of 195 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 31 32 33 DE= -3.32D-05 DEPred=-3.51D-05 R= 9.45D-01 TightC=F SS= 1.41D+00 RLast= 6.68D-02 DXNew= 2.0505D+00 2.0052D-01 Trust test= 9.45D-01 RLast= 6.68D-02 DXMaxT set to 1.22D+00 ITU= 1 1 1 1 1 1 1 0 -1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 0 0 0 0 0 1 1 0 1 0 Eigenvalues --- 0.00201 0.00272 0.00315 0.00424 0.00558 Eigenvalues --- 0.00694 0.00814 0.00953 0.01137 0.01220 Eigenvalues --- 0.01329 0.01658 0.01716 0.01855 0.01983 Eigenvalues --- 0.02131 0.02248 0.02440 0.03492 0.03763 Eigenvalues --- 0.04596 0.05190 0.05276 0.05799 0.06139 Eigenvalues --- 0.07820 0.08018 0.09044 0.09770 0.09806 Eigenvalues --- 0.09936 0.10150 0.10192 0.10606 0.10874 Eigenvalues --- 0.12212 0.12972 0.13590 0.14302 0.14697 Eigenvalues --- 0.15647 0.15882 0.15999 0.16018 0.16046 Eigenvalues --- 0.16083 0.16144 0.16378 0.16588 0.16655 Eigenvalues --- 0.17757 0.18712 0.19221 0.19802 0.20400 Eigenvalues --- 0.21687 0.22556 0.23120 0.23697 0.23893 Eigenvalues --- 0.24012 0.24768 0.26095 0.27055 0.27570 Eigenvalues --- 0.28878 0.30811 0.31846 0.32083 0.32336 Eigenvalues --- 0.33314 0.33460 0.33584 0.33691 0.33719 Eigenvalues --- 0.33940 0.34069 0.34349 0.34466 0.34681 Eigenvalues --- 0.34806 0.34871 0.35450 0.35697 0.36489 Eigenvalues --- 0.37300 0.37945 0.38043 0.38933 0.41694 Eigenvalues --- 0.41976 0.42992 0.46193 0.48045 0.50542 Eigenvalues --- 0.53205 0.54921 0.57844 0.58800 0.66742 Eigenvalues --- 0.73997 1.01556 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 33 32 31 30 29 28 RFO step: Lambda=-2.19189966D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.58037 -0.33097 -0.34422 0.06636 0.07650 RFO-DIIS coefs: -0.04804 Iteration 1 RMS(Cart)= 0.01139109 RMS(Int)= 0.00010520 Iteration 2 RMS(Cart)= 0.00011718 RMS(Int)= 0.00000199 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000199 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04719 -0.00013 0.00028 -0.00033 -0.00005 2.04715 R2 2.03879 0.00004 0.00017 -0.00009 0.00008 2.03886 R3 2.04587 0.00017 -0.00006 0.00037 0.00030 2.04617 R4 2.68212 -0.00004 -0.00101 0.00066 -0.00035 2.68177 R5 3.07023 -0.00041 0.00023 -0.00040 -0.00016 3.07007 R6 3.05133 0.00012 -0.00289 0.00280 -0.00009 3.05124 R7 2.73728 0.00045 -0.00053 0.00089 0.00036 2.73764 R8 3.02137 -0.00004 0.00184 -0.00152 0.00032 3.02168 R9 2.88898 0.00017 -0.00050 0.00132 0.00082 2.88980 R10 2.70539 0.00015 -0.00215 0.00191 -0.00024 2.70516 R11 2.03819 0.00016 -0.00014 0.00035 0.00020 2.03839 R12 2.04003 -0.00004 0.00014 -0.00018 -0.00004 2.03999 R13 2.03955 -0.00003 0.00039 -0.00033 0.00005 2.03961 R14 3.44102 0.00026 -0.00082 0.00084 0.00002 3.44104 R15 2.70640 0.00015 -0.00043 0.00047 0.00004 2.70644 R16 2.71502 0.00013 0.00033 -0.00002 0.00031 2.71532 R17 2.56982 0.00012 0.00128 -0.00078 0.00049 2.57031 R18 2.62600 -0.00003 -0.00144 0.00067 -0.00077 2.62523 R19 2.74915 0.00004 -0.00023 0.00014 -0.00009 2.74906 R20 2.03331 -0.00030 0.00046 -0.00080 -0.00035 2.03297 R21 2.77181 -0.00019 0.00063 -0.00073 -0.00011 2.77170 R22 2.51110 -0.00031 0.00128 -0.00111 0.00016 2.51126 R23 2.53411 -0.00012 -0.00043 -0.00018 -0.00061 2.53350 R24 2.84624 -0.00000 0.00005 -0.00003 0.00002 2.84626 R25 2.72144 0.00035 0.00068 0.00010 0.00078 2.72221 R26 2.02965 -0.00001 0.00003 -0.00005 -0.00002 2.02963 R27 2.03485 -0.00005 0.00001 -0.00008 -0.00007 2.03478 R28 2.87620 -0.00004 0.00027 -0.00018 0.00009 2.87629 R29 2.05556 0.00000 -0.00008 0.00005 -0.00003 2.05553 R30 2.04491 0.00003 0.00003 0.00003 0.00006 2.04497 R31 2.87488 0.00002 0.00078 -0.00049 0.00029 2.87517 R32 2.04012 0.00001 -0.00007 0.00007 0.00000 2.04013 R33 2.04129 0.00001 0.00001 0.00003 0.00004 2.04133 R34 2.76668 -0.00001 -0.00026 0.00013 -0.00013 2.76655 R35 1.91526 0.00002 0.00000 0.00006 0.00006 1.91531 R36 1.91955 0.00000 -0.00001 0.00003 0.00002 1.91957 R37 2.02906 -0.00003 0.00008 -0.00012 -0.00003 2.02902 A1 1.91596 0.00000 -0.00007 0.00017 0.00010 1.91605 A2 1.90968 0.00002 -0.00066 0.00057 -0.00009 1.90959 A3 1.86693 0.00011 -0.00001 0.00049 0.00048 1.86740 A4 1.90980 0.00003 -0.00024 0.00029 0.00005 1.90986 A5 1.92787 -0.00004 -0.00000 -0.00033 -0.00033 1.92755 A6 1.93316 -0.00012 0.00099 -0.00118 -0.00020 1.93297 A7 2.04428 -0.00061 0.00094 -0.00263 -0.00169 2.04259 A8 1.83596 -0.00017 0.00094 -0.00114 -0.00021 1.83575 A9 1.96602 0.00003 0.00133 -0.00119 0.00014 1.96616 A10 1.66876 0.00022 -0.00168 0.00105 -0.00062 1.66814 A11 2.02863 0.00005 0.00048 -0.00095 -0.00048 2.02815 A12 1.91399 -0.00027 0.00020 0.00059 0.00079 1.91477 A13 2.01046 0.00014 -0.00139 0.00172 0.00032 2.01079 A14 2.28008 -0.00033 0.00395 -0.00532 -0.00137 2.27871 A15 2.08539 -0.00009 -0.00123 0.00009 -0.00114 2.08425 A16 1.91552 0.00002 0.00300 -0.00195 0.00105 1.91657 A17 1.85759 0.00001 0.00043 -0.00048 -0.00004 1.85754 A18 1.91529 0.00000 -0.00010 -0.00014 -0.00024 1.91504 A19 1.92078 -0.00019 -0.00018 -0.00112 -0.00131 1.91947 A20 1.93556 -0.00002 -0.00237 0.00192 -0.00045 1.93511 A21 1.91756 0.00019 -0.00063 0.00165 0.00102 1.91857 A22 1.80725 0.00040 0.00285 -0.00100 0.00185 1.80909 A23 1.96304 -0.00021 0.00011 -0.00093 -0.00082 1.96222 A24 2.02238 -0.00022 -0.00101 0.00046 -0.00055 2.02182 A25 1.77551 0.00033 0.00047 0.00064 0.00111 1.77662 A26 1.77534 0.00002 -0.00263 0.00219 -0.00043 1.77491 A27 2.06592 -0.00009 0.00054 -0.00086 -0.00033 2.06559 A28 2.09044 0.00003 -0.00140 0.00123 -0.00018 2.09026 A29 2.12578 0.00015 0.00177 -0.00116 0.00060 2.12639 A30 2.06538 -0.00018 -0.00011 -0.00030 -0.00042 2.06497 A31 2.09542 0.00012 -0.00010 0.00020 0.00010 2.09551 A32 2.10060 -0.00004 -0.00044 -0.00003 -0.00047 2.10012 A33 2.08592 -0.00008 0.00056 -0.00031 0.00024 2.08616 A34 2.09531 0.00003 0.00014 -0.00010 0.00005 2.09536 A35 2.04711 -0.00005 -0.00067 0.00031 -0.00036 2.04675 A36 2.13821 0.00002 0.00061 -0.00032 0.00029 2.13851 A37 2.05940 -0.00001 -0.00051 0.00024 -0.00027 2.05913 A38 2.04027 0.00003 -0.00059 0.00024 -0.00034 2.03992 A39 2.18344 -0.00002 0.00108 -0.00047 0.00062 2.18406 A40 2.09450 0.00002 0.00042 -0.00022 0.00020 2.09469 A41 2.11856 0.00002 -0.00005 0.00017 0.00012 2.11868 A42 2.06998 -0.00004 -0.00037 0.00005 -0.00032 2.06966 A43 2.15246 0.00001 0.00012 -0.00003 0.00008 2.15254 A44 2.04613 0.00002 0.00146 -0.00064 0.00081 2.04694 A45 2.08460 -0.00003 -0.00158 0.00068 -0.00089 2.08370 A46 1.92938 -0.00002 -0.00008 -0.00006 -0.00015 1.92923 A47 1.91565 -0.00003 0.00007 -0.00013 -0.00006 1.91558 A48 1.93650 0.00002 0.00032 -0.00013 0.00020 1.93670 A49 1.92239 0.00005 -0.00000 0.00010 0.00009 1.92248 A50 1.89230 -0.00002 -0.00033 0.00024 -0.00009 1.89221 A51 1.86656 -0.00000 0.00002 -0.00000 0.00002 1.86658 A52 1.90725 -0.00007 0.00052 -0.00028 0.00024 1.90749 A53 1.96855 0.00001 0.00047 -0.00023 0.00024 1.96879 A54 1.95644 0.00004 -0.00041 0.00031 -0.00010 1.95633 A55 1.86231 0.00002 -0.00033 -0.00003 -0.00036 1.86195 A56 1.84785 0.00000 -0.00035 0.00020 -0.00015 1.84770 A57 1.91508 -0.00001 0.00006 0.00004 0.00010 1.91518 A58 1.99857 -0.00003 -0.00014 0.00013 -0.00001 1.99855 A59 1.90732 0.00001 -0.00042 0.00019 -0.00023 1.90709 A60 1.91496 -0.00003 0.00043 -0.00035 0.00008 1.91505 A61 1.90116 0.00004 0.00017 -0.00021 -0.00004 1.90112 A62 1.89975 0.00002 -0.00004 0.00024 0.00019 1.89995 A63 1.83492 0.00000 0.00001 -0.00000 0.00001 1.83493 A64 2.11650 0.00006 -0.00034 0.00034 -0.00000 2.11650 A65 2.16824 -0.00003 -0.00006 0.00017 0.00011 2.16835 A66 1.99828 -0.00003 0.00037 -0.00048 -0.00010 1.99817 D1 3.10392 -0.00001 0.00860 -0.00814 0.00046 3.10438 D2 1.01944 -0.00005 0.00870 -0.00846 0.00024 1.01968 D3 -1.09940 0.00001 0.00834 -0.00782 0.00052 -1.09888 D4 1.55272 -0.00004 -0.00800 -0.00524 -0.01323 1.53948 D5 -0.67357 0.00000 -0.01016 -0.00241 -0.01257 -0.68614 D6 -2.77307 -0.00029 -0.00814 -0.00451 -0.01265 -2.78572 D7 1.39651 0.00012 -0.00938 0.00045 -0.00893 1.38758 D8 -2.69891 0.00007 -0.00657 -0.00266 -0.00923 -2.70815 D9 -0.38041 0.00005 -0.00796 -0.00046 -0.00842 -0.38883 D10 2.87324 0.00026 0.00181 0.00554 0.00735 2.88059 D11 -1.51895 0.00011 0.00218 0.00486 0.00704 -1.51191 D12 0.80890 0.00004 0.00176 0.00567 0.00743 0.81633 D13 -1.09865 0.00031 0.00717 0.00057 0.00774 -1.09092 D14 -3.00149 -0.00019 0.00510 0.00072 0.00582 -2.99567 D15 0.82873 0.00049 0.00532 0.00277 0.00809 0.83683 D16 1.30153 -0.00001 -0.02560 -0.00343 -0.02903 1.27250 D17 -2.90367 -0.00022 -0.02397 -0.00608 -0.03004 -2.93372 D18 -0.82965 0.00000 -0.02453 -0.00447 -0.02899 -0.85864 D19 1.21501 -0.00002 -0.00095 0.00133 0.00037 1.21538 D20 -1.86532 0.00000 -0.00568 0.00596 0.00028 -1.86504 D21 -3.02880 0.00002 0.00035 0.00020 0.00055 -3.02825 D22 0.17406 0.00004 -0.00438 0.00484 0.00046 0.17451 D23 -0.88914 0.00006 0.00011 0.00033 0.00045 -0.88869 D24 2.31372 0.00008 -0.00462 0.00497 0.00035 2.31407 D25 -3.00316 -0.00000 -0.00477 0.00684 0.00207 -3.00108 D26 0.08449 0.00003 -0.00463 0.00387 -0.00075 0.08374 D27 0.07928 -0.00001 -0.00013 0.00233 0.00220 0.08148 D28 -3.11626 0.00002 0.00002 -0.00064 -0.00062 -3.11688 D29 3.06669 0.00000 0.00541 -0.00503 0.00038 3.06707 D30 -0.07206 -0.00003 0.00571 -0.00652 -0.00080 -0.07286 D31 -0.01449 0.00002 0.00079 -0.00051 0.00028 -0.01421 D32 3.12995 -0.00002 0.00109 -0.00200 -0.00091 3.12905 D33 -0.09854 0.00001 -0.00065 -0.00252 -0.00316 -0.10171 D34 2.96827 -0.00000 0.00062 -0.00411 -0.00349 2.96478 D35 3.09654 -0.00002 -0.00076 0.00042 -0.00034 3.09620 D36 -0.11983 -0.00003 0.00050 -0.00118 -0.00067 -0.12050 D37 0.04832 -0.00003 0.00077 0.00071 0.00148 0.04980 D38 -3.08081 -0.00006 0.00172 -0.00051 0.00121 -3.07960 D39 -3.01446 -0.00001 -0.00051 0.00236 0.00185 -3.01261 D40 0.13959 -0.00004 0.00045 0.00114 0.00159 0.14118 D41 -3.06877 0.00005 -0.00104 0.00081 -0.00023 -3.06900 D42 0.05223 0.00009 -0.00288 0.00299 0.00011 0.05234 D43 -0.00393 0.00004 0.00023 -0.00081 -0.00058 -0.00451 D44 3.11706 0.00008 -0.00161 0.00137 -0.00024 3.11682 D45 0.01564 0.00003 -0.00012 0.00107 0.00094 0.01658 D46 3.13851 0.00002 -0.00013 0.00070 0.00057 3.13908 D47 -3.13954 0.00006 -0.00118 0.00240 0.00122 -3.13831 D48 -0.01667 0.00005 -0.00119 0.00204 0.00085 -0.01582 D49 -0.63247 -0.00000 -0.00053 -0.00074 -0.00127 -0.63374 D50 1.49152 0.00003 -0.00054 -0.00074 -0.00129 1.49024 D51 -2.73250 0.00002 -0.00028 -0.00091 -0.00118 -2.73368 D52 2.52256 -0.00004 0.00052 -0.00206 -0.00154 2.52102 D53 -1.63662 -0.00000 0.00050 -0.00207 -0.00156 -1.63818 D54 0.42254 -0.00001 0.00077 -0.00223 -0.00146 0.42108 D55 -0.03522 -0.00002 -0.00067 -0.00127 -0.00194 -0.03716 D56 3.10347 0.00001 -0.00098 0.00024 -0.00073 3.10273 D57 3.12458 -0.00002 -0.00067 -0.00091 -0.00158 3.12300 D58 -0.01992 0.00002 -0.00097 0.00060 -0.00037 -0.02029 D59 0.96970 -0.00002 0.00044 -0.00018 0.00026 0.96996 D60 3.03797 -0.00003 0.00067 -0.00055 0.00011 3.03808 D61 -1.07316 0.00000 0.00079 -0.00044 0.00035 -1.07281 D62 -1.15032 0.00000 0.00041 -0.00004 0.00037 -1.14995 D63 0.91795 -0.00001 0.00064 -0.00041 0.00023 0.91817 D64 3.09001 0.00002 0.00076 -0.00030 0.00046 3.09047 D65 3.09597 -0.00001 0.00058 -0.00023 0.00035 3.09632 D66 -1.11895 -0.00003 0.00080 -0.00060 0.00021 -1.11874 D67 1.05311 0.00001 0.00093 -0.00048 0.00044 1.05355 D68 -0.86265 0.00001 0.00037 0.00042 0.00079 -0.86186 D69 -3.00055 -0.00003 0.00056 0.00046 0.00103 -2.99952 D70 1.27928 -0.00002 0.00055 0.00055 0.00110 1.28038 D71 -2.99604 0.00002 -0.00029 0.00088 0.00059 -2.99545 D72 1.14925 -0.00001 -0.00010 0.00092 0.00082 1.15007 D73 -0.85411 -0.00000 -0.00011 0.00101 0.00090 -0.85321 D74 1.24770 0.00002 -0.00004 0.00075 0.00071 1.24841 D75 -0.89020 -0.00002 0.00015 0.00079 0.00095 -0.88925 D76 -2.89356 -0.00001 0.00014 0.00088 0.00102 -2.89253 D77 0.38390 -0.00000 -0.00085 0.00015 -0.00070 0.38320 D78 -2.73898 -0.00004 0.00082 -0.00183 -0.00101 -2.73999 D79 2.52513 0.00002 -0.00136 0.00033 -0.00104 2.52409 D80 -0.59775 -0.00002 0.00031 -0.00165 -0.00135 -0.59910 D81 -1.76624 0.00005 -0.00128 0.00034 -0.00095 -1.76719 D82 1.39406 0.00001 0.00039 -0.00165 -0.00126 1.39281 Item Value Threshold Converged? Maximum Force 0.000605 0.000450 NO RMS Force 0.000125 0.000300 YES Maximum Displacement 0.057555 0.001800 NO RMS Displacement 0.011400 0.001200 NO Predicted change in Energy=-1.090591D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.640415 0.931712 0.618740 2 1 0 1.509983 1.481915 1.542760 3 1 0 0.815915 0.249718 0.480355 4 1 0 1.676762 1.625952 -0.211404 5 8 0 2.861366 0.217039 0.730354 6 15 0 3.272006 -0.742091 -0.514959 7 7 0 4.094224 0.209090 -1.528024 8 8 0 2.136129 -1.444295 -1.076579 9 8 0 4.290522 -1.650738 0.317992 10 6 0 4.729172 -2.898474 -0.229690 11 1 0 5.422372 -2.720008 -1.036631 12 1 0 5.223814 -3.426530 0.571461 13 1 0 3.877179 -3.465258 -0.572883 14 16 0 5.547308 0.683888 -1.487749 15 6 0 5.638041 1.660436 0.046481 16 8 0 5.825870 1.675550 -2.482823 17 8 0 6.532163 -0.333612 -1.244026 18 6 0 5.556802 1.034291 1.251201 19 6 0 5.452141 1.816310 2.473395 20 6 0 5.562368 3.277978 2.421939 21 6 0 5.701059 3.856380 1.220434 22 6 0 5.717457 3.047263 0.028714 23 1 0 5.516840 -0.039482 1.303735 24 1 0 5.784273 4.922367 1.118957 25 1 0 5.793098 3.524994 -0.933294 26 6 0 5.526101 4.010338 3.737574 27 6 0 4.562604 3.331115 4.700391 28 7 0 4.954906 1.869391 4.856405 29 6 0 5.169364 1.160050 3.593816 30 1 0 6.524648 4.043237 4.167685 31 1 0 5.207378 5.035481 3.601393 32 1 0 4.583608 3.764817 5.688810 33 1 0 4.239786 1.386041 5.387668 34 1 0 5.060690 0.093804 3.658358 35 1 0 3.549506 3.326595 4.325567 36 1 0 5.797129 1.798737 5.419880 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083304 0.000000 3 H 1.078919 1.768825 0.000000 4 H 1.082788 1.767952 1.764542 0.000000 5 O 1.419132 2.021422 2.060931 2.067663 0.000000 6 P 2.597880 3.505016 2.829615 2.871337 1.624611 7 N 3.339455 4.210475 3.844808 3.095983 2.572990 8 O 2.960617 3.976896 2.652676 3.222726 2.559493 9 O 3.712488 4.364054 3.963709 4.224772 2.387702 10 C 4.993053 5.717741 5.072362 5.457836 3.757234 11 H 5.511670 6.294140 5.686823 5.796374 4.278695 12 H 5.642452 6.231275 5.740442 6.222703 4.345343 13 H 5.075079 5.878272 4.927646 5.558140 4.036040 14 S 4.445506 5.110854 5.142764 4.183021 3.514572 15 C 4.103601 4.394495 5.042943 3.969815 3.203280 16 O 5.262226 5.905057 5.992752 4.730423 4.608693 17 O 5.385178 6.023670 5.999105 5.336770 4.204301 18 C 3.968453 4.081926 4.866802 4.188554 2.864360 19 C 4.330302 4.064297 5.284033 4.636580 3.508272 20 C 4.913065 4.518918 5.955579 4.976105 4.418848 21 C 5.040293 4.827743 6.117219 4.818708 4.642073 22 C 4.630979 4.737667 5.661745 4.290105 4.081633 23 H 4.054517 4.292631 4.781243 4.451462 2.728756 24 H 5.774695 5.503260 6.850259 5.432114 5.552883 25 H 5.136020 5.352578 6.123577 4.590393 4.722854 26 C 5.856929 5.228703 6.851102 6.008090 5.525695 27 C 5.563830 4.765362 6.429727 5.946546 5.324742 28 N 5.461035 4.795610 6.237339 6.040545 4.912991 29 C 4.621331 4.207315 5.429075 5.186042 3.796780 30 H 6.792079 6.212686 7.783111 6.965751 6.314640 31 H 6.201642 5.525987 7.206202 6.215108 6.079804 32 H 6.511104 5.643451 7.326625 6.916432 6.335545 33 H 5.450304 4.716390 6.090635 6.162488 4.995716 34 H 4.651843 4.360060 5.304915 5.364094 3.664071 35 H 4.808394 3.912354 5.632525 5.194561 4.802960 36 H 6.409443 5.788960 7.184070 6.979875 5.754314 6 7 8 9 10 6 P 0.000000 7 N 1.614649 0.000000 8 O 1.448697 2.602234 0.000000 9 O 1.599007 2.627789 2.574656 0.000000 10 C 2.618148 3.427213 3.091234 1.431508 0.000000 11 H 2.967890 3.253469 3.525398 2.063838 1.078670 12 H 3.492288 4.347591 4.022324 2.022058 1.079517 13 H 2.790202 3.802663 2.714637 2.063249 1.079313 14 S 2.856000 1.529217 4.041579 3.207911 3.883990 15 C 3.418402 2.639856 4.812900 3.585164 4.656820 16 O 4.029851 2.461857 5.032409 4.611513 5.215463 17 O 3.365564 2.513708 4.537265 3.033098 3.295175 18 C 3.390450 3.247181 4.823168 3.111868 4.283066 19 C 4.497629 4.520890 5.850623 4.244472 5.482567 20 C 5.480154 5.213034 6.802838 5.507851 6.773029 21 C 5.482502 4.841350 6.788384 5.756073 6.976782 22 C 4.542578 3.621262 5.849929 4.918439 6.032849 23 H 2.973312 3.178755 4.366760 2.252042 3.338510 24 H 6.408374 5.663722 7.659224 6.788118 8.006100 25 H 4.973824 3.772942 6.171530 5.532781 6.548889 26 C 6.763917 6.650284 8.026269 6.728148 8.006620 27 C 6.742146 6.982806 7.878179 6.640656 7.946146 28 N 6.205123 6.652692 7.357059 5.781860 6.975088 29 C 4.909190 5.319163 6.147822 4.404987 5.593263 30 H 7.443534 7.283457 8.767805 7.227227 8.411183 31 H 7.353255 7.130504 8.561746 7.505123 8.823464 32 H 7.779413 8.060111 8.882313 7.632812 8.913433 33 H 6.348744 7.016638 7.363604 5.909840 7.081757 34 H 4.616783 5.276922 5.773944 3.846378 4.917372 35 H 6.329447 6.654328 7.344535 6.433008 7.803426 36 H 6.932126 7.328045 8.131676 6.340190 7.424417 11 12 13 14 15 11 H 0.000000 12 H 1.767641 0.000000 13 H 1.777099 1.767611 0.000000 14 S 3.435931 4.608745 4.565274 0.000000 15 C 4.517514 5.130732 5.454997 1.820918 0.000000 16 O 4.644912 5.976817 5.820067 1.432188 2.536314 17 O 2.639988 3.817580 4.160119 1.436888 2.537930 18 C 4.398523 4.524583 5.137544 2.761290 1.360150 19 C 5.735795 5.581833 6.297244 4.120935 2.439010 20 C 6.925109 6.963427 7.568359 4.692035 2.874886 21 C 6.958512 7.327326 7.755574 4.174040 2.490845 22 C 5.872260 6.515232 6.794224 2.813211 1.389212 23 H 3.559698 3.477670 4.236287 2.883847 2.117805 24 H 7.948800 8.385579 8.766504 4.981544 3.436827 25 H 6.256850 7.135269 7.257016 2.905120 2.112008 26 C 8.252354 8.088427 8.785416 6.194330 4.377069 27 C 8.382643 7.946762 8.629480 6.802245 5.060298 28 N 7.483914 6.817612 7.687467 6.481100 4.862685 29 C 6.046478 5.493115 6.358035 5.117800 3.612981 30 H 8.604731 8.391806 9.266044 6.650140 4.842327 31 H 9.039087 8.988125 9.563294 6.704572 4.920752 32 H 9.380193 8.849441 9.590716 7.869171 6.113602 33 H 7.715553 6.879317 7.693813 7.033776 5.527992 34 H 5.485550 4.684900 5.654292 5.202635 3.979111 35 H 8.295914 7.905777 8.380420 6.691021 5.044664 36 H 7.889615 7.151173 8.204210 7.001475 5.377533 16 17 18 19 20 16 O 0.000000 17 O 2.463777 0.000000 18 C 3.798230 3.008097 0.000000 19 C 4.972282 4.428073 1.454739 0.000000 20 C 5.166614 5.236734 2.530769 1.466722 0.000000 21 C 4.299501 4.931565 2.825942 2.407024 1.340671 22 C 2.863768 3.703231 2.360581 2.749929 2.409317 23 H 4.168315 2.758347 1.075799 2.194596 3.501142 24 H 4.849368 5.811053 3.896969 3.404762 2.109743 25 H 2.412998 3.941016 3.321364 3.826407 3.372216 26 C 6.650897 6.685686 3.878124 2.533255 1.506175 27 C 7.478991 7.255721 4.261543 2.836445 2.488714 28 N 7.393269 6.675045 3.749289 2.434912 2.877457 29 C 6.133701 5.243373 2.377765 1.328902 2.452217 30 H 7.093905 6.960134 4.300739 2.996681 2.135236 31 H 6.977776 7.352571 4.653496 3.419847 2.146147 32 H 8.525482 8.286024 5.300496 3.858746 3.444914 33 H 8.033935 7.224373 4.355298 3.185580 3.758217 34 H 6.387607 5.136272 2.631548 2.127063 3.452446 35 H 7.366271 7.301624 4.328466 3.054753 2.770880 36 H 7.903716 7.035256 4.245000 2.966665 3.351257 21 22 23 24 25 21 C 0.000000 22 C 1.440534 0.000000 23 H 3.901105 3.345731 0.000000 24 H 1.074034 2.170048 4.972484 0.000000 25 H 2.181016 1.076758 4.217358 2.482834 0.000000 26 C 2.527906 3.836636 4.724902 2.784888 4.703600 27 C 3.698931 4.820667 4.879423 4.105025 5.769759 28 N 4.210126 5.027472 4.071981 4.896634 6.079820 29 C 3.631231 4.070864 2.608465 4.545114 5.145555 30 H 3.065861 4.332967 5.087876 3.258184 5.179163 31 H 2.702400 4.120343 5.579449 2.551096 4.815395 32 H 4.606894 5.816974 5.879838 4.864676 6.735922 33 H 5.060014 5.801858 4.510155 5.754383 6.851457 34 H 4.528855 4.725313 2.402101 5.503376 5.778647 35 H 3.814670 4.820890 4.932782 4.221731 5.720899 36 H 4.677444 5.534423 4.516665 5.315559 6.583526 26 27 28 29 30 26 C 0.000000 27 C 1.522067 0.000000 28 N 2.482278 1.521473 0.000000 29 C 2.876120 2.511213 1.463997 0.000000 30 H 1.087738 2.154185 2.768399 3.237111 0.000000 31 H 1.082150 2.128003 3.415103 3.875625 1.743685 32 H 2.180802 1.079588 2.103189 3.393659 2.481729 33 H 3.356241 2.088031 1.013540 2.033001 3.710747 34 H 3.944886 3.437166 2.144578 1.073712 4.242713 35 H 2.172595 1.080223 2.092936 2.802376 3.064306 36 H 2.791915 2.095209 1.015793 2.033844 2.671153 31 32 33 34 35 31 H 0.000000 32 H 2.522100 0.000000 33 H 4.176772 2.422287 0.000000 34 H 4.944182 4.222166 2.309605 0.000000 35 H 2.488626 1.766306 2.317389 3.630397 0.000000 36 H 3.759151 2.326033 1.611420 2.559707 2.929792 36 36 H 0.000000 Stoichiometry C11H16N2O5PS(1+) Framework group C1[X(C11H16N2O5PS)] Deg. of freedom 102 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 0.559066 -1.827012 -2.325944 2 1 0 -0.465462 -2.150587 -2.464468 3 1 0 1.233706 -2.622479 -2.601916 4 1 0 0.750069 -0.961016 -2.947231 5 8 0 0.709761 -1.503523 -0.952415 6 15 0 2.185981 -1.035062 -0.461823 7 7 0 2.219343 0.563280 -0.688278 8 8 0 3.249162 -1.792495 -1.090046 9 8 0 1.944293 -1.355461 1.085999 10 6 0 3.065454 -1.422870 1.973506 11 1 0 3.447678 -0.430778 2.155681 12 1 0 2.700613 -1.852386 2.894247 13 1 0 3.828600 -2.057025 1.548804 14 16 0 1.640097 1.699450 0.155581 15 6 0 -0.153635 1.387670 0.123018 16 8 0 1.728591 2.968544 -0.502244 17 8 0 1.920589 1.639711 1.563559 18 6 0 -0.664421 0.313906 0.783424 19 6 0 -2.065253 -0.043040 0.620563 20 6 0 -2.959470 0.825252 -0.152559 21 6 0 -2.431216 1.907978 -0.740819 22 6 0 -1.021333 2.177885 -0.620335 23 1 0 -0.025820 -0.306771 1.386991 24 1 0 -3.035202 2.579783 -1.321704 25 1 0 -0.601391 3.030334 -1.126682 26 6 0 -4.412171 0.431189 -0.206758 27 6 0 -4.552952 -1.083438 -0.259408 28 7 0 -3.825263 -1.697446 0.927328 29 6 0 -2.458172 -1.210275 1.119721 30 1 0 -4.932873 0.825903 0.662864 31 1 0 -4.894607 0.849929 -1.080235 32 1 0 -5.579824 -1.410651 -0.196356 33 1 0 -3.803261 -2.705179 0.821237 34 1 0 -1.821516 -1.876898 1.670303 35 1 0 -4.089541 -1.504126 -1.139836 36 1 0 -4.355581 -1.531827 1.777720 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4668271 0.2224396 0.1868302 Standard basis: 6-31G(d) (6D, 7F) There are 340 symmetry adapted cartesian basis functions of A symmetry. There are 340 symmetry adapted basis functions of A symmetry. 340 basis functions, 672 primitive gaussians, 340 cartesian basis functions 83 alpha electrons 83 beta electrons nuclear repulsion energy 2098.1544091944 Hartrees. NAtoms= 36 NActive= 36 NUniq= 36 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= 340 RedAO= T EigKep= 3.94D-04 NBF= 340 NBsUse= 340 1.00D-06 EigRej= -1.00D+00 NBFU= 340 Initial guess from the checkpoint file: "gau.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999998 -0.001756 -0.000407 0.000859 Ang= -0.23 deg. ExpMin= 9.98D-02 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 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) = -1646.91978777 A.U. after 11 cycles NFock= 11 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 -0.000078610 0.000100926 0.000027711 2 1 -0.000037874 -0.000066151 -0.000072038 3 1 -0.000031820 -0.000005937 0.000003601 4 1 0.000047716 0.000016583 -0.000084298 5 8 0.000165258 -0.000115900 0.000051481 6 15 -0.000267051 0.000058257 0.000463374 7 7 0.000197488 -0.000191762 -0.000294709 8 8 -0.000048896 -0.000079487 -0.000035318 9 8 -0.000163938 0.000274188 0.000057954 10 6 -0.000106153 -0.000268931 -0.000060653 11 1 0.000131330 -0.000024840 -0.000034126 12 1 0.000142786 0.000118939 -0.000086934 13 1 -0.000001597 0.000096052 -0.000025371 14 16 0.000066519 0.000092761 0.000054861 15 6 0.000184860 -0.000042484 -0.000009161 16 8 0.000025187 0.000055909 -0.000025158 17 8 -0.000114216 -0.000097127 -0.000062137 18 6 -0.000500383 -0.000120413 -0.000080130 19 6 0.000112544 -0.000139087 0.000430499 20 6 0.000142708 -0.000333036 0.000194323 21 6 -0.000001577 0.000218735 0.000080475 22 6 -0.000001944 0.000050683 -0.000121443 23 1 0.000164877 0.000169010 0.000076561 24 1 0.000014927 -0.000002201 -0.000025313 25 1 -0.000026877 -0.000053210 -0.000010817 26 6 -0.000058706 -0.000035881 0.000074234 27 6 -0.000012797 0.000058842 -0.000032327 28 7 -0.000193840 -0.000065618 -0.000053739 29 6 0.000062434 0.000247742 -0.000383969 30 1 0.000020817 0.000017200 -0.000024090 31 1 -0.000025107 -0.000002629 -0.000006720 32 1 0.000013255 0.000027060 -0.000001678 33 1 0.000027487 0.000006979 0.000047252 34 1 0.000130165 0.000001778 0.000000261 35 1 -0.000001852 -0.000011987 0.000016656 36 1 0.000022881 0.000045035 -0.000049114 ------------------------------------------------------------------- Cartesian Forces: Max 0.000500383 RMS 0.000135637 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000444432 RMS 0.000094274 Search for a local minimum. Step number 34 out of a maximum of 195 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 31 32 33 34 DE= -1.52D-05 DEPred=-1.09D-05 R= 1.39D+00 TightC=F SS= 1.41D+00 RLast= 6.12D-02 DXNew= 2.0505D+00 1.8351D-01 Trust test= 1.39D+00 RLast= 6.12D-02 DXMaxT set to 1.22D+00 ITU= 1 1 1 1 1 1 1 1 0 -1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 0 0 0 0 0 1 1 0 1 0 Eigenvalues --- 0.00151 0.00273 0.00305 0.00413 0.00556 Eigenvalues --- 0.00704 0.00817 0.00899 0.01133 0.01220 Eigenvalues --- 0.01325 0.01624 0.01686 0.01822 0.02027 Eigenvalues --- 0.02125 0.02403 0.02449 0.03502 0.03765 Eigenvalues --- 0.04602 0.05175 0.05295 0.05800 0.06138 Eigenvalues --- 0.07816 0.08035 0.09045 0.09755 0.09796 Eigenvalues --- 0.09941 0.10089 0.10160 0.10601 0.10814 Eigenvalues --- 0.12212 0.13160 0.13695 0.14429 0.14986 Eigenvalues --- 0.15613 0.15875 0.16003 0.16015 0.16045 Eigenvalues --- 0.16084 0.16138 0.16339 0.16599 0.16998 Eigenvalues --- 0.17762 0.18728 0.19252 0.19869 0.20763 Eigenvalues --- 0.21692 0.22567 0.23123 0.23696 0.23893 Eigenvalues --- 0.24016 0.24723 0.25682 0.27070 0.28074 Eigenvalues --- 0.29011 0.30816 0.31842 0.32075 0.32837 Eigenvalues --- 0.33298 0.33448 0.33585 0.33689 0.33719 Eigenvalues --- 0.33959 0.34111 0.34340 0.34447 0.34790 Eigenvalues --- 0.34857 0.34965 0.35342 0.35789 0.36989 Eigenvalues --- 0.37336 0.37944 0.38018 0.38124 0.41703 Eigenvalues --- 0.41983 0.42997 0.46292 0.48120 0.50570 Eigenvalues --- 0.53186 0.54414 0.57976 0.59022 0.68651 Eigenvalues --- 0.73392 1.02153 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 34 33 32 31 30 29 28 RFO step: Lambda=-2.04372191D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.66472 -0.30762 -0.48352 0.05874 -0.00273 RFO-DIIS coefs: 0.03711 0.03330 Iteration 1 RMS(Cart)= 0.01222205 RMS(Int)= 0.00014913 Iteration 2 RMS(Cart)= 0.00015917 RMS(Int)= 0.00000171 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000171 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04715 -0.00009 -0.00012 -0.00014 -0.00026 2.04689 R2 2.03886 0.00003 0.00016 -0.00001 0.00015 2.03901 R3 2.04617 0.00008 0.00030 -0.00004 0.00026 2.04643 R4 2.68177 0.00012 -0.00045 0.00058 0.00013 2.68190 R5 3.07007 -0.00011 -0.00108 -0.00001 -0.00109 3.06898 R6 3.05124 0.00019 -0.00088 0.00119 0.00031 3.05155 R7 2.73764 0.00009 -0.00018 0.00026 0.00008 2.73772 R8 3.02168 -0.00019 0.00158 -0.00100 0.00058 3.02227 R9 2.88980 0.00008 -0.00039 0.00035 -0.00004 2.88976 R10 2.70516 0.00020 -0.00044 0.00050 0.00007 2.70523 R11 2.03839 0.00011 0.00010 0.00014 0.00024 2.03863 R12 2.03999 -0.00006 0.00005 -0.00015 -0.00009 2.03990 R13 2.03961 -0.00004 0.00015 -0.00022 -0.00007 2.03954 R14 3.44104 0.00013 -0.00000 0.00021 0.00021 3.44125 R15 2.70644 0.00006 -0.00004 -0.00007 -0.00012 2.70633 R16 2.71532 -0.00002 0.00036 -0.00026 0.00011 2.71543 R17 2.57031 0.00008 0.00075 -0.00039 0.00036 2.57067 R18 2.62523 0.00008 -0.00069 0.00040 -0.00029 2.62494 R19 2.74906 0.00003 0.00005 -0.00008 -0.00002 2.74903 R20 2.03297 -0.00017 -0.00014 -0.00021 -0.00035 2.03261 R21 2.77170 -0.00015 0.00003 -0.00025 -0.00022 2.77148 R22 2.51126 -0.00044 0.00092 -0.00085 0.00007 2.51133 R23 2.53350 0.00017 -0.00016 0.00009 -0.00007 2.53343 R24 2.84626 -0.00002 0.00010 -0.00003 0.00008 2.84634 R25 2.72221 0.00020 0.00077 -0.00007 0.00070 2.72291 R26 2.02963 0.00000 -0.00000 0.00000 -0.00000 2.02963 R27 2.03478 -0.00002 -0.00007 0.00003 -0.00004 2.03474 R28 2.87629 -0.00007 0.00018 -0.00020 -0.00002 2.87627 R29 2.05553 0.00001 -0.00004 0.00003 -0.00001 2.05551 R30 2.04497 0.00001 0.00006 -0.00002 0.00005 2.04501 R31 2.87517 -0.00001 0.00050 -0.00020 0.00030 2.87547 R32 2.04013 0.00001 -0.00002 0.00002 0.00000 2.04013 R33 2.04133 -0.00000 0.00005 -0.00004 0.00001 2.04133 R34 2.76655 0.00003 -0.00019 0.00011 -0.00008 2.76648 R35 1.91531 0.00000 0.00005 -0.00004 0.00001 1.91533 R36 1.91957 -0.00001 0.00002 -0.00003 -0.00001 1.91956 R37 2.02902 -0.00001 -0.00001 -0.00003 -0.00004 2.02898 A1 1.91605 -0.00004 0.00010 -0.00026 -0.00016 1.91589 A2 1.90959 0.00004 -0.00027 0.00062 0.00034 1.90993 A3 1.86740 0.00007 0.00055 -0.00015 0.00041 1.86781 A4 1.90986 0.00001 0.00002 0.00006 0.00007 1.90993 A5 1.92755 0.00002 -0.00034 0.00027 -0.00007 1.92748 A6 1.93297 -0.00009 -0.00004 -0.00054 -0.00058 1.93239 A7 2.04259 -0.00041 -0.00060 -0.00090 -0.00150 2.04110 A8 1.83575 0.00008 -0.00083 0.00131 0.00048 1.83623 A9 1.96616 -0.00004 0.00143 -0.00021 0.00122 1.96737 A10 1.66814 0.00020 -0.00016 0.00030 0.00014 1.66828 A11 2.02815 0.00006 0.00002 -0.00003 -0.00001 2.02814 A12 1.91477 -0.00041 0.00057 -0.00150 -0.00094 1.91384 A13 2.01079 0.00012 -0.00103 0.00030 -0.00072 2.01006 A14 2.27871 -0.00014 0.00138 -0.00077 0.00062 2.27933 A15 2.08425 -0.00017 -0.00137 -0.00123 -0.00261 2.08165 A16 1.91657 0.00003 0.00250 -0.00074 0.00177 1.91834 A17 1.85754 -0.00002 0.00048 -0.00072 -0.00024 1.85730 A18 1.91504 -0.00005 -0.00045 -0.00017 -0.00062 1.91442 A19 1.91947 -0.00014 -0.00172 -0.00040 -0.00212 1.91735 A20 1.93511 0.00002 -0.00156 0.00108 -0.00047 1.93463 A21 1.91857 0.00015 0.00084 0.00086 0.00170 1.92027 A22 1.80909 0.00020 0.00155 0.00011 0.00166 1.81076 A23 1.96222 -0.00001 -0.00028 0.00039 0.00011 1.96232 A24 2.02182 -0.00019 -0.00016 -0.00060 -0.00076 2.02106 A25 1.77662 0.00001 0.00057 -0.00075 -0.00018 1.77644 A26 1.77491 0.00001 -0.00127 0.00053 -0.00074 1.77417 A27 2.06559 0.00004 -0.00009 0.00027 0.00018 2.06578 A28 2.09026 0.00000 -0.00017 0.00064 0.00047 2.09073 A29 2.12639 0.00006 0.00073 -0.00076 -0.00002 2.12637 A30 2.06497 -0.00006 -0.00048 0.00007 -0.00041 2.06456 A31 2.09551 0.00009 0.00023 0.00019 0.00042 2.09594 A32 2.10012 0.00003 -0.00065 0.00048 -0.00017 2.09995 A33 2.08616 -0.00011 0.00043 -0.00053 -0.00011 2.08606 A34 2.09536 0.00001 0.00012 -0.00006 0.00007 2.09543 A35 2.04675 -0.00003 -0.00042 0.00011 -0.00031 2.04644 A36 2.13851 0.00002 0.00033 -0.00015 0.00018 2.13869 A37 2.05913 0.00003 -0.00041 0.00029 -0.00013 2.05901 A38 2.03992 0.00004 -0.00031 0.00029 -0.00002 2.03991 A39 2.18406 -0.00007 0.00073 -0.00057 0.00016 2.18421 A40 2.09469 -0.00003 0.00028 -0.00018 0.00010 2.09479 A41 2.11868 0.00004 0.00018 0.00011 0.00029 2.11897 A42 2.06966 -0.00001 -0.00047 0.00007 -0.00039 2.06927 A43 2.15254 -0.00003 0.00017 -0.00008 0.00009 2.15264 A44 2.04694 -0.00004 0.00115 -0.00064 0.00051 2.04745 A45 2.08370 0.00007 -0.00132 0.00072 -0.00061 2.08309 A46 1.92923 -0.00003 -0.00002 -0.00010 -0.00012 1.92911 A47 1.91558 -0.00002 -0.00001 0.00015 0.00014 1.91572 A48 1.93670 0.00002 0.00011 -0.00023 -0.00012 1.93658 A49 1.92248 0.00005 0.00020 0.00013 0.00032 1.92281 A50 1.89221 -0.00002 -0.00027 0.00005 -0.00022 1.89198 A51 1.86658 -0.00000 -0.00000 0.00001 0.00000 1.86658 A52 1.90749 -0.00010 0.00026 -0.00036 -0.00009 1.90740 A53 1.96879 -0.00001 0.00039 -0.00031 0.00008 1.96886 A54 1.95633 0.00005 -0.00014 0.00020 0.00005 1.95639 A55 1.86195 0.00007 -0.00044 0.00035 -0.00009 1.86186 A56 1.84770 0.00000 -0.00028 0.00021 -0.00007 1.84763 A57 1.91518 -0.00001 0.00015 -0.00005 0.00010 1.91528 A58 1.99855 0.00001 -0.00020 0.00006 -0.00014 1.99841 A59 1.90709 0.00001 -0.00020 0.00042 0.00022 1.90731 A60 1.91505 -0.00004 0.00005 -0.00045 -0.00041 1.91464 A61 1.90112 0.00002 0.00021 0.00021 0.00042 1.90154 A62 1.89995 -0.00001 0.00015 -0.00029 -0.00014 1.89981 A63 1.83493 0.00001 0.00001 0.00006 0.00007 1.83500 A64 2.11650 0.00004 -0.00014 0.00005 -0.00009 2.11642 A65 2.16835 -0.00005 0.00009 -0.00003 0.00006 2.16841 A66 1.99817 0.00000 0.00005 -0.00000 0.00005 1.99822 D1 3.10438 -0.00002 0.00143 -0.00115 0.00027 3.10465 D2 1.01968 -0.00002 0.00117 -0.00090 0.00027 1.01995 D3 -1.09888 0.00002 0.00140 -0.00080 0.00061 -1.09827 D4 1.53948 0.00009 -0.01519 0.00107 -0.01412 1.52536 D5 -0.68614 -0.00002 -0.01555 0.00029 -0.01527 -0.70142 D6 -2.78572 -0.00026 -0.01483 -0.00013 -0.01496 -2.80068 D7 1.38758 0.00015 -0.00353 0.00139 -0.00214 1.38544 D8 -2.70815 0.00021 -0.00230 0.00214 -0.00017 -2.70832 D9 -0.38883 0.00004 -0.00320 0.00103 -0.00217 -0.39100 D10 2.88059 0.00013 0.00136 0.00409 0.00546 2.88605 D11 -1.51191 0.00021 0.00052 0.00531 0.00583 -1.50608 D12 0.81633 0.00001 0.00018 0.00405 0.00422 0.82055 D13 -1.09092 0.00018 0.00752 -0.00160 0.00593 -1.08499 D14 -2.99567 0.00006 0.00617 -0.00094 0.00523 -2.99044 D15 0.83683 0.00024 0.00687 -0.00115 0.00572 0.84255 D16 1.27250 0.00002 -0.03617 0.00026 -0.03591 1.23659 D17 -2.93372 -0.00014 -0.03660 -0.00102 -0.03762 -2.97134 D18 -0.85864 0.00001 -0.03556 -0.00050 -0.03607 -0.89471 D19 1.21538 -0.00003 0.00136 -0.00102 0.00033 1.21572 D20 -1.86504 -0.00002 -0.00025 -0.00003 -0.00028 -1.86532 D21 -3.02825 0.00004 0.00182 -0.00084 0.00098 -3.02727 D22 0.17451 0.00005 0.00021 0.00016 0.00036 0.17488 D23 -0.88869 0.00009 0.00146 -0.00063 0.00083 -0.88786 D24 2.31407 0.00010 -0.00015 0.00037 0.00022 2.31429 D25 -3.00108 -0.00006 -0.00144 -0.00081 -0.00225 -3.00333 D26 0.08374 0.00008 -0.00135 0.00203 0.00068 0.08442 D27 0.08148 -0.00006 0.00016 -0.00180 -0.00164 0.07984 D28 -3.11688 0.00008 0.00025 0.00103 0.00128 -3.11560 D29 3.06707 0.00001 0.00259 -0.00126 0.00133 3.06840 D30 -0.07286 0.00002 0.00200 -0.00021 0.00179 -0.07107 D31 -0.01421 0.00001 0.00100 -0.00030 0.00070 -0.01351 D32 3.12905 0.00003 0.00041 0.00075 0.00116 3.13021 D33 -0.10171 0.00008 -0.00109 0.00316 0.00207 -0.09963 D34 2.96478 0.00005 -0.00043 0.00171 0.00128 2.96606 D35 3.09620 -0.00006 -0.00114 0.00031 -0.00083 3.09538 D36 -0.12050 -0.00008 -0.00048 -0.00114 -0.00162 -0.12211 D37 0.04980 -0.00006 0.00082 -0.00232 -0.00150 0.04829 D38 -3.07960 -0.00008 0.00063 -0.00302 -0.00239 -3.08199 D39 -3.01261 -0.00003 0.00016 -0.00080 -0.00065 -3.01326 D40 0.14118 -0.00005 -0.00003 -0.00150 -0.00153 0.13964 D41 -3.06900 0.00009 -0.00039 0.00287 0.00248 -3.06652 D42 0.05234 0.00011 0.00024 0.00346 0.00370 0.05603 D43 -0.00451 0.00007 0.00027 0.00139 0.00166 -0.00285 D44 3.11682 0.00009 0.00090 0.00198 0.00288 3.11970 D45 0.01658 0.00001 0.00028 0.00026 0.00054 0.01712 D46 3.13908 0.00001 0.00005 0.00045 0.00050 3.13958 D47 -3.13831 0.00003 0.00048 0.00102 0.00151 -3.13681 D48 -0.01582 0.00003 0.00025 0.00122 0.00147 -0.01435 D49 -0.63374 -0.00001 -0.00011 0.00059 0.00047 -0.63327 D50 1.49024 0.00002 0.00011 0.00078 0.00089 1.49113 D51 -2.73368 0.00001 0.00017 0.00074 0.00091 -2.73278 D52 2.52102 -0.00004 -0.00031 -0.00018 -0.00049 2.52053 D53 -1.63818 -0.00001 -0.00008 0.00001 -0.00007 -1.63825 D54 0.42108 -0.00001 -0.00003 -0.00002 -0.00005 0.42103 D55 -0.03716 0.00002 -0.00125 0.00112 -0.00013 -0.03729 D56 3.10273 0.00000 -0.00065 0.00005 -0.00060 3.10213 D57 3.12300 0.00002 -0.00103 0.00093 -0.00010 3.12289 D58 -0.02029 0.00000 -0.00043 -0.00014 -0.00057 -0.02086 D59 0.96996 -0.00003 0.00027 0.00010 0.00037 0.97033 D60 3.03808 -0.00001 0.00014 0.00011 0.00025 3.03833 D61 -1.07281 0.00000 0.00053 -0.00004 0.00049 -1.07232 D62 -1.14995 -0.00002 0.00016 -0.00010 0.00006 -1.14988 D63 0.91817 -0.00000 0.00003 -0.00009 -0.00006 0.91811 D64 3.09047 0.00001 0.00043 -0.00025 0.00018 3.09065 D65 3.09632 -0.00003 0.00021 -0.00021 0.00001 3.09633 D66 -1.11874 -0.00002 0.00009 -0.00020 -0.00012 -1.11886 D67 1.05355 -0.00000 0.00048 -0.00036 0.00012 1.05368 D68 -0.86186 0.00001 0.00011 -0.00041 -0.00030 -0.86216 D69 -2.99952 -0.00004 0.00013 -0.00105 -0.00092 -3.00044 D70 1.28038 -0.00003 0.00020 -0.00110 -0.00090 1.27948 D71 -2.99545 0.00004 -0.00025 -0.00004 -0.00029 -2.99574 D72 1.15007 -0.00001 -0.00022 -0.00069 -0.00091 1.14916 D73 -0.85321 -0.00000 -0.00015 -0.00074 -0.00089 -0.85410 D74 1.24841 0.00002 -0.00008 -0.00025 -0.00033 1.24808 D75 -0.88925 -0.00003 -0.00006 -0.00089 -0.00095 -0.89020 D76 -2.89253 -0.00002 0.00001 -0.00094 -0.00093 -2.89346 D77 0.38320 -0.00002 -0.00043 -0.00032 -0.00074 0.38245 D78 -2.73999 -0.00003 -0.00100 -0.00085 -0.00185 -2.74184 D79 2.52409 0.00002 -0.00067 0.00043 -0.00023 2.52386 D80 -0.59910 0.00000 -0.00124 -0.00010 -0.00134 -0.60044 D81 -1.76719 0.00004 -0.00046 0.00046 -0.00000 -1.76719 D82 1.39281 0.00002 -0.00104 -0.00008 -0.00111 1.39170 Item Value Threshold Converged? Maximum Force 0.000444 0.000450 YES RMS Force 0.000094 0.000300 YES Maximum Displacement 0.068148 0.001800 NO RMS Displacement 0.012219 0.001200 NO Predicted change in Energy=-9.743443D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.641889 0.943616 0.603218 2 1 0 1.506143 1.495985 1.525017 3 1 0 0.812662 0.269023 0.456435 4 1 0 1.694153 1.636350 -0.227512 5 8 0 2.854955 0.217772 0.728741 6 15 0 3.268268 -0.745001 -0.512116 7 7 0 4.091317 0.202886 -1.527850 8 8 0 2.135189 -1.452218 -1.073205 9 8 0 4.287602 -1.649205 0.325248 10 6 0 4.731895 -2.894508 -0.223516 11 1 0 5.399054 -2.713858 -1.051807 12 1 0 5.259481 -3.405546 0.567524 13 1 0 3.879973 -3.478382 -0.536821 14 16 0 5.543151 0.681364 -1.486886 15 6 0 5.633814 1.658105 0.047360 16 8 0 5.819885 1.673468 -2.481942 17 8 0 6.529747 -0.334476 -1.242950 18 6 0 5.555328 1.032234 1.252621 19 6 0 5.453466 1.814096 2.475136 20 6 0 5.560917 3.275845 2.423372 21 6 0 5.696241 3.854244 1.221523 22 6 0 5.711166 3.044893 0.029495 23 1 0 5.518204 -0.041436 1.305501 24 1 0 5.777804 4.920296 1.119407 25 1 0 5.783554 3.523291 -0.932408 26 6 0 5.524645 4.008312 3.738996 27 6 0 4.563875 3.326916 4.702981 28 7 0 4.960197 1.866105 4.858928 29 6 0 5.174746 1.157126 3.596198 30 1 0 6.523671 4.043978 4.167754 31 1 0 5.202987 5.032591 3.603011 32 1 0 4.584819 3.760813 5.691316 33 1 0 4.247434 1.381012 5.391782 34 1 0 5.070689 0.090479 3.661401 35 1 0 3.550407 3.319585 4.329192 36 1 0 5.803674 1.798246 5.420858 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083167 0.000000 3 H 1.078998 1.768677 0.000000 4 H 1.082924 1.768166 1.764764 0.000000 5 O 1.419202 2.021676 2.061004 2.067424 0.000000 6 P 2.596248 3.503857 2.827780 2.868740 1.624034 7 N 3.330140 4.204192 3.832929 3.080924 2.573134 8 O 2.965427 3.979743 2.655475 3.232485 2.560067 9 O 3.714807 4.366712 3.971400 4.222131 2.387654 10 C 4.996281 5.721824 5.082387 5.454958 3.757125 11 H 5.498410 6.286299 5.675154 5.773219 4.270510 12 H 5.657160 6.247347 5.769662 6.226103 4.351572 13 H 5.085545 5.884774 4.943480 5.570813 4.039043 14 S 4.433640 5.102215 5.130697 4.160866 3.514302 15 C 4.093280 4.387188 5.033925 3.949298 3.203264 16 O 5.244668 5.890296 5.973173 4.701648 4.606337 17 O 5.378942 6.020700 5.994763 5.319609 4.206738 18 C 3.967944 4.084747 4.869218 4.179045 2.868765 19 C 4.334736 4.072503 5.291452 4.633393 3.514314 20 C 4.910299 4.518422 5.954472 4.966588 4.421064 21 C 5.029098 4.817719 6.106432 4.799527 4.641085 22 C 4.615576 4.724185 5.646510 4.264556 4.079154 23 H 4.060708 4.302148 4.791599 4.448422 2.737286 24 H 5.760749 5.489764 6.835679 5.410610 5.550621 25 H 5.115297 5.333400 6.101550 4.558577 4.718322 26 C 5.856728 5.230855 6.852756 6.002671 5.527845 27 C 5.570115 4.775090 6.438591 5.950049 5.327454 28 N 5.474780 4.814814 6.255770 6.049108 4.920110 29 C 4.635148 4.226496 5.447442 5.192778 3.806065 30 H 6.793376 6.217066 7.787156 6.959833 6.318713 31 H 6.196765 5.521983 7.201908 6.206390 6.079240 32 H 6.518142 5.653825 7.336603 6.921114 6.338195 33 H 5.469051 4.741283 6.114885 6.177451 5.003606 34 H 4.673007 4.386977 5.332399 5.377207 3.677794 35 H 4.813580 3.920195 5.639097 5.200242 4.802930 36 H 6.423433 5.808416 7.203764 6.987020 5.762707 6 7 8 9 10 6 P 0.000000 7 N 1.614811 0.000000 8 O 1.448739 2.602405 0.000000 9 O 1.599315 2.627307 2.574366 0.000000 10 C 2.616463 3.421327 3.089507 1.431544 0.000000 11 H 2.950918 3.231747 3.499287 2.065210 1.078797 12 H 3.494146 4.333126 4.033446 2.021875 1.079468 13 H 2.801101 3.818185 2.727145 2.062816 1.079277 14 S 2.856534 1.529196 4.041969 3.208081 3.878286 15 C 3.418148 2.641637 4.813538 3.581593 4.648991 16 O 4.029882 2.461879 5.033034 4.611763 5.210625 17 O 3.367476 2.513139 4.537654 3.035617 3.290180 18 C 3.391682 3.249949 4.824865 3.107614 4.275082 19 C 4.499750 4.524970 5.854101 4.239777 5.474883 20 C 5.480924 5.216796 6.805604 5.502687 6.765098 21 C 5.482117 4.844301 6.790096 5.751132 6.968770 22 C 4.541408 3.623015 5.850433 4.914118 6.024905 23 H 2.976734 3.181757 4.369592 2.249488 3.331095 24 H 6.407435 5.666230 7.660622 6.783047 7.998033 25 H 4.972084 3.774030 6.171392 5.529402 6.541915 26 C 6.764405 6.653973 8.028890 6.722458 7.998680 27 C 6.742132 6.986139 7.880543 6.633450 7.937552 28 N 6.207142 6.656740 7.360852 5.776162 6.967553 29 C 4.912331 5.323558 6.152310 4.400186 5.585882 30 H 7.445345 7.287678 8.771237 7.223378 8.404541 31 H 7.352413 7.133555 8.563360 7.498537 8.814938 32 H 7.779347 8.063421 8.884544 7.625701 8.905064 33 H 6.350961 7.020945 7.367824 5.903693 7.074344 34 H 4.622228 5.282058 5.780447 3.843129 4.910958 35 H 6.327616 6.656677 7.345668 6.423698 7.793460 36 H 6.935169 7.332249 8.136101 6.336295 7.418194 11 12 13 14 15 11 H 0.000000 12 H 1.766394 0.000000 13 H 1.776884 1.768594 0.000000 14 S 3.426016 4.583001 4.579549 0.000000 15 C 4.514126 5.104043 5.459003 1.821030 0.000000 16 O 4.633682 5.950603 5.838519 1.432127 2.536183 17 O 2.641298 3.784555 4.171818 1.436944 2.537316 18 C 4.400910 4.500086 5.133670 2.761911 1.360342 19 C 5.739743 5.560691 6.289522 4.121740 2.439458 20 C 6.926731 6.940895 7.563589 4.692735 2.875383 21 C 6.956745 7.302262 7.756159 4.174456 2.491101 22 C 5.867694 6.488579 6.799051 2.813167 1.389059 23 H 3.565520 3.453807 4.229721 2.884525 2.117717 24 H 7.945937 8.360196 8.768274 4.981603 3.436846 25 H 6.250129 7.108673 7.266603 2.905475 2.112175 26 C 8.255612 8.068075 8.777137 6.195060 4.377621 27 C 8.384871 7.931704 8.615992 6.802381 5.060090 28 N 7.490357 6.804118 7.671019 6.481728 4.862943 29 C 6.052998 5.477045 6.343990 5.118575 3.613306 30 H 8.612603 8.369901 9.257865 6.651582 4.843747 31 H 9.039538 8.967694 9.556423 6.704919 4.920917 32 H 9.383712 8.835447 9.575617 7.869434 6.113593 33 H 7.721012 6.870869 7.674442 7.034519 5.528262 34 H 5.494220 4.672249 5.637343 5.203578 3.979429 35 H 8.293074 7.892938 8.366543 6.690142 5.043331 36 H 7.900518 7.136557 8.187634 7.002301 5.378008 16 17 18 19 20 16 O 0.000000 17 O 2.463909 0.000000 18 C 3.798438 3.007534 0.000000 19 C 4.972591 4.427065 1.454726 0.000000 20 C 5.166893 5.235930 2.530707 1.466606 0.000000 21 C 4.299619 4.930896 2.825697 2.406801 1.340634 22 C 2.863554 3.702611 2.360322 2.749988 2.409681 23 H 4.168528 2.757479 1.075613 2.194365 3.500830 24 H 4.849059 5.810230 3.896699 3.404654 2.109878 25 H 2.413342 3.941523 3.321416 3.826442 3.372248 26 C 6.651220 6.685044 3.878149 2.533178 1.506217 27 C 7.478942 7.254277 4.260696 2.836070 2.488638 28 N 7.393547 6.673751 3.748996 2.434848 2.877528 29 C 6.134052 5.241971 2.377561 1.328938 2.452268 30 H 7.094582 6.960360 4.301894 2.997110 2.135367 31 H 6.977888 7.351805 4.653100 3.419583 2.146118 32 H 8.525523 8.284816 5.299910 3.858506 3.444913 33 H 8.034529 7.222985 4.354869 3.185734 3.758602 34 H 6.388099 5.134403 2.631349 2.127111 3.452477 35 H 7.365580 7.299137 4.326312 3.053793 2.770598 36 H 7.903801 7.034345 4.245309 2.966508 3.350694 21 22 23 24 25 21 C 0.000000 22 C 1.440903 0.000000 23 H 3.900651 3.345274 0.000000 24 H 1.074033 2.170135 4.972003 0.000000 25 H 2.180956 1.076736 4.217336 2.482257 0.000000 26 C 2.528014 3.837103 4.724659 2.785327 4.703647 27 C 3.698768 4.820507 4.878464 4.105422 5.769211 28 N 4.210128 5.027616 4.071478 4.896997 6.079783 29 C 3.631183 4.070969 2.608028 4.545285 5.145645 30 H 3.066092 4.333997 5.088622 3.258323 5.179821 31 H 2.702460 4.120583 5.578859 2.551727 4.815088 32 H 4.606848 5.816994 5.879089 4.865179 6.735511 33 H 5.060334 5.802167 4.509535 5.755150 6.851599 34 H 4.528824 4.725412 2.401653 5.503533 5.778880 35 H 3.814194 4.819931 4.930659 4.222119 5.719517 36 H 4.676867 5.534391 4.516867 5.315105 6.583325 26 27 28 29 30 26 C 0.000000 27 C 1.522054 0.000000 28 N 2.482318 1.521631 0.000000 29 C 2.876123 2.511199 1.463957 0.000000 30 H 1.087731 2.154402 2.768629 3.237312 0.000000 31 H 1.082175 2.127846 3.415100 3.875574 1.743702 32 H 2.180845 1.079589 2.103259 3.393629 2.482050 33 H 3.356438 2.088331 1.013548 2.033262 3.710915 34 H 3.944808 3.437481 2.144558 1.073692 4.242371 35 H 2.172623 1.080226 2.093020 2.802140 3.064491 36 H 2.791220 2.095061 1.015787 2.033708 2.670576 31 32 33 34 35 31 H 0.000000 32 H 2.522017 0.000000 33 H 4.176939 2.422190 0.000000 34 H 4.944228 4.222319 2.310290 0.000000 35 H 2.488524 1.766372 2.317975 3.631023 0.000000 36 H 3.758507 2.326032 1.611463 2.559184 2.929747 36 36 H 0.000000 Stoichiometry C11H16N2O5PS(1+) Framework group C1[X(C11H16N2O5PS)] Deg. of freedom 102 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 0.565269 -1.803221 -2.339749 2 1 0 -0.457842 -2.127417 -2.486013 3 1 0 1.242813 -2.592230 -2.627212 4 1 0 0.755482 -0.926323 -2.946046 5 8 0 0.712315 -1.501693 -0.960767 6 15 0 2.186434 -1.037111 -0.462143 7 7 0 2.223898 0.562062 -0.683181 8 8 0 3.252531 -1.794267 -1.085837 9 8 0 1.936905 -1.360739 1.084080 10 6 0 3.055485 -1.424698 1.975151 11 1 0 3.456892 -0.435804 2.132521 12 1 0 2.681054 -1.820964 2.906830 13 1 0 3.807014 -2.084044 1.568574 14 16 0 1.641132 1.697043 0.159816 15 6 0 -0.152671 1.385309 0.124552 16 8 0 1.730267 2.966721 -0.496660 17 8 0 1.918690 1.635941 1.568374 18 6 0 -0.665142 0.311568 0.784085 19 6 0 -2.066425 -0.043587 0.621300 20 6 0 -2.959226 0.824916 -0.153001 21 6 0 -2.429573 1.907101 -0.740915 22 6 0 -1.019189 2.175929 -0.619458 23 1 0 -0.027950 -0.308832 1.389090 24 1 0 -3.032265 2.579577 -1.322366 25 1 0 -0.598702 3.027812 -1.126258 26 6 0 -4.411911 0.430975 -0.209652 27 6 0 -4.552573 -1.083653 -0.262228 28 7 0 -3.827285 -1.697309 0.926361 29 6 0 -2.460548 -1.210189 1.121081 30 1 0 -4.934301 0.826217 0.658709 31 1 0 -4.892575 0.849287 -1.084340 32 1 0 -5.579542 -1.410940 -0.201152 33 1 0 -3.805659 -2.705161 0.821265 34 1 0 -1.825479 -1.875751 1.674732 35 1 0 -4.087213 -1.504620 -1.141498 36 1 0 -4.359267 -1.530506 1.775476 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4670369 0.2223324 0.1869744 Standard basis: 6-31G(d) (6D, 7F) There are 340 symmetry adapted cartesian basis functions of A symmetry. There are 340 symmetry adapted basis functions of A symmetry. 340 basis functions, 672 primitive gaussians, 340 cartesian basis functions 83 alpha electrons 83 beta electrons nuclear repulsion energy 2098.3034462492 Hartrees. NAtoms= 36 NActive= 36 NUniq= 36 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= 340 RedAO= T EigKep= 3.94D-04 NBF= 340 NBsUse= 340 1.00D-06 EigRej= -1.00D+00 NBFU= 340 Initial guess from the checkpoint file: "gau.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999999 -0.001045 0.000467 0.000158 Ang= -0.13 deg. ExpMin= 9.98D-02 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 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) = -1646.91979714 A.U. after 12 cycles NFock= 12 Conv=0.57D-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 -0.000126975 0.000131885 -0.000051647 2 1 -0.000016955 -0.000047945 -0.000017915 3 1 0.000002856 0.000003249 0.000012475 4 1 0.000003776 -0.000019329 -0.000010973 5 8 0.000128917 -0.000009673 0.000068209 6 15 -0.000002346 -0.000324997 0.000273021 7 7 0.000063367 0.000029569 -0.000193706 8 8 -0.000016885 0.000101762 -0.000000095 9 8 -0.000075349 0.000320021 -0.000033514 10 6 0.000012850 -0.000283050 -0.000094136 11 1 0.000048430 0.000041530 0.000018480 12 1 0.000019697 0.000047521 -0.000040671 13 1 -0.000002866 0.000062276 0.000020697 14 16 0.000034461 -0.000203417 0.000137553 15 6 -0.000046325 -0.000074052 0.000127097 16 8 0.000046383 0.000113298 -0.000084540 17 8 -0.000062239 -0.000043821 -0.000081051 18 6 -0.000034320 -0.000028500 -0.000168747 19 6 -0.000084210 -0.000181796 0.000372837 20 6 0.000015846 -0.000279327 0.000184979 21 6 0.000036793 0.000094452 -0.000117652 22 6 -0.000037129 0.000300307 0.000075971 23 1 0.000012054 0.000037373 0.000051572 24 1 -0.000009902 0.000002755 0.000004616 25 1 0.000022842 -0.000098582 -0.000042054 26 6 -0.000040586 0.000004315 0.000029310 27 6 -0.000002378 -0.000032369 -0.000017854 28 7 -0.000042255 0.000049627 -0.000040301 29 6 0.000093546 0.000254203 -0.000370585 30 1 0.000009774 0.000006536 0.000003766 31 1 -0.000003919 -0.000012014 -0.000008778 32 1 0.000010689 0.000029745 -0.000006196 33 1 0.000014328 -0.000010546 0.000006637 34 1 0.000013392 -0.000002202 -0.000017323 35 1 0.000001704 -0.000000912 0.000021377 36 1 0.000012936 0.000022110 -0.000010858 ------------------------------------------------------------------- Cartesian Forces: Max 0.000372837 RMS 0.000110109 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000449414 RMS 0.000071414 Search for a local minimum. Step number 35 out of a maximum of 195 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 28 29 30 31 32 33 34 35 DE= -9.37D-06 DEPred=-9.74D-06 R= 9.61D-01 TightC=F SS= 1.41D+00 RLast= 7.05D-02 DXNew= 2.0505D+00 2.1153D-01 Trust test= 9.61D-01 RLast= 7.05D-02 DXMaxT set to 1.22D+00 ITU= 1 1 1 1 1 1 1 1 1 0 -1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 0 0 0 0 0 1 1 0 1 0 Eigenvalues --- 0.00150 0.00275 0.00311 0.00433 0.00531 Eigenvalues --- 0.00684 0.00815 0.00894 0.01132 0.01222 Eigenvalues --- 0.01330 0.01617 0.01681 0.01824 0.02076 Eigenvalues --- 0.02126 0.02402 0.02488 0.03507 0.03773 Eigenvalues --- 0.04602 0.05065 0.05203 0.05800 0.06140 Eigenvalues --- 0.07839 0.08028 0.09042 0.09779 0.09818 Eigenvalues --- 0.09936 0.10174 0.10271 0.10615 0.11034 Eigenvalues --- 0.12211 0.13345 0.13659 0.14341 0.14938 Eigenvalues --- 0.15617 0.15900 0.15984 0.16006 0.16052 Eigenvalues --- 0.16110 0.16147 0.16314 0.16602 0.16835 Eigenvalues --- 0.17838 0.18762 0.19234 0.19840 0.20460 Eigenvalues --- 0.21787 0.22577 0.23137 0.23733 0.23871 Eigenvalues --- 0.24168 0.24691 0.25341 0.27084 0.28180 Eigenvalues --- 0.29164 0.30712 0.30834 0.32109 0.32430 Eigenvalues --- 0.33284 0.33451 0.33586 0.33699 0.33718 Eigenvalues --- 0.33974 0.34024 0.34286 0.34380 0.34794 Eigenvalues --- 0.34814 0.34900 0.35147 0.35708 0.36849 Eigenvalues --- 0.37339 0.37745 0.37958 0.38109 0.41739 Eigenvalues --- 0.42045 0.42997 0.46041 0.48390 0.50667 Eigenvalues --- 0.52966 0.54471 0.57922 0.59003 0.66690 Eigenvalues --- 0.73228 1.01514 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 35 34 33 32 31 30 29 28 RFO step: Lambda=-4.10847778D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.92719 0.32783 -0.16377 -0.20136 0.05738 RFO-DIIS coefs: 0.05261 0.04186 -0.04173 Iteration 1 RMS(Cart)= 0.00577545 RMS(Int)= 0.00000552 Iteration 2 RMS(Cart)= 0.00001342 RMS(Int)= 0.00000129 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000129 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04689 -0.00004 -0.00007 -0.00003 -0.00010 2.04679 R2 2.03901 -0.00001 -0.00003 -0.00001 -0.00003 2.03898 R3 2.04643 -0.00000 0.00007 -0.00008 -0.00000 2.04643 R4 2.68190 0.00016 0.00014 0.00038 0.00052 2.68242 R5 3.06898 0.00004 -0.00006 0.00032 0.00026 3.06924 R6 3.05155 0.00009 0.00042 0.00014 0.00056 3.05211 R7 2.73772 -0.00004 -0.00003 -0.00008 -0.00011 2.73761 R8 3.02227 -0.00017 -0.00035 -0.00017 -0.00052 3.02175 R9 2.88976 -0.00005 0.00022 0.00018 0.00040 2.89016 R10 2.70523 0.00018 0.00027 0.00053 0.00080 2.70602 R11 2.03863 0.00002 0.00003 -0.00003 -0.00000 2.03863 R12 2.03990 -0.00004 -0.00008 -0.00005 -0.00013 2.03977 R13 2.03954 -0.00004 -0.00003 -0.00010 -0.00013 2.03941 R14 3.44125 0.00011 0.00002 0.00036 0.00038 3.44162 R15 2.70633 0.00015 0.00002 0.00015 0.00017 2.70650 R16 2.71543 -0.00003 -0.00000 -0.00005 -0.00005 2.71538 R17 2.57067 -0.00007 -0.00007 -0.00012 -0.00018 2.57049 R18 2.62494 0.00016 0.00005 0.00029 0.00034 2.62528 R19 2.74903 0.00001 -0.00007 0.00015 0.00008 2.74911 R20 2.03261 -0.00004 -0.00014 -0.00003 -0.00016 2.03245 R21 2.77148 -0.00009 -0.00012 -0.00012 -0.00024 2.77124 R22 2.51133 -0.00045 -0.00021 -0.00044 -0.00065 2.51068 R23 2.53343 0.00017 0.00000 0.00034 0.00034 2.53377 R24 2.84634 -0.00002 -0.00000 0.00001 0.00001 2.84635 R25 2.72291 -0.00002 0.00019 -0.00015 0.00004 2.72295 R26 2.02963 0.00000 -0.00000 -0.00000 -0.00000 2.02963 R27 2.03474 -0.00000 -0.00003 0.00002 -0.00000 2.03473 R28 2.87627 -0.00008 -0.00003 -0.00008 -0.00011 2.87616 R29 2.05551 0.00001 0.00000 0.00002 0.00003 2.05554 R30 2.04501 -0.00001 -0.00002 -0.00001 -0.00002 2.04499 R31 2.87547 -0.00006 -0.00005 -0.00012 -0.00017 2.87530 R32 2.04013 0.00001 0.00000 0.00002 0.00002 2.04015 R33 2.04133 -0.00001 0.00000 -0.00002 -0.00002 2.04131 R34 2.76648 0.00003 0.00003 0.00002 0.00005 2.76653 R35 1.91533 -0.00000 0.00001 -0.00001 -0.00001 1.91532 R36 1.91956 0.00000 -0.00000 -0.00000 -0.00000 1.91956 R37 2.02898 -0.00000 -0.00002 0.00001 -0.00001 2.02897 A1 1.91589 -0.00002 0.00005 -0.00020 -0.00015 1.91574 A2 1.90993 0.00003 -0.00000 0.00032 0.00032 1.91025 A3 1.86781 0.00001 0.00016 -0.00013 0.00002 1.86783 A4 1.90993 0.00000 0.00000 0.00002 0.00003 1.90996 A5 1.92748 -0.00001 -0.00004 -0.00006 -0.00010 1.92738 A6 1.93239 -0.00001 -0.00017 0.00005 -0.00012 1.93226 A7 2.04110 -0.00017 -0.00068 -0.00031 -0.00099 2.04010 A8 1.83623 -0.00002 -0.00025 0.00036 0.00012 1.83635 A9 1.96737 -0.00007 -0.00002 -0.00035 -0.00036 1.96701 A10 1.66828 0.00013 -0.00019 0.00060 0.00041 1.66869 A11 2.02814 0.00002 -0.00020 -0.00022 -0.00042 2.02772 A12 1.91384 -0.00021 0.00027 -0.00059 -0.00031 1.91352 A13 2.01006 0.00016 0.00034 0.00034 0.00067 2.01073 A14 2.27933 -0.00040 -0.00130 -0.00032 -0.00162 2.27771 A15 2.08165 -0.00008 -0.00010 -0.00042 -0.00052 2.08112 A16 1.91834 -0.00005 -0.00019 -0.00008 -0.00027 1.91807 A17 1.85730 0.00000 -0.00011 -0.00001 -0.00012 1.85719 A18 1.91442 -0.00005 -0.00034 -0.00009 -0.00044 1.91399 A19 1.91735 -0.00002 -0.00032 -0.00002 -0.00034 1.91701 A20 1.93463 0.00006 0.00050 0.00008 0.00057 1.93521 A21 1.92027 0.00006 0.00044 0.00012 0.00056 1.92083 A22 1.81076 -0.00019 -0.00056 0.00034 -0.00022 1.81054 A23 1.96232 0.00007 -0.00002 -0.00006 -0.00008 1.96225 A24 2.02106 -0.00006 -0.00002 -0.00017 -0.00019 2.02087 A25 1.77644 0.00004 0.00020 -0.00032 -0.00012 1.77632 A26 1.77417 0.00015 0.00046 0.00028 0.00074 1.77491 A27 2.06578 -0.00002 -0.00005 0.00002 -0.00003 2.06575 A28 2.09073 -0.00008 0.00004 0.00002 0.00006 2.09078 A29 2.12637 0.00007 -0.00003 -0.00011 -0.00015 2.12622 A30 2.06456 0.00002 -0.00005 0.00008 0.00004 2.06459 A31 2.09594 0.00002 0.00002 0.00001 0.00003 2.09596 A32 2.09995 0.00004 -0.00004 0.00030 0.00026 2.10021 A33 2.08606 -0.00006 -0.00000 -0.00032 -0.00032 2.08574 A34 2.09543 0.00001 0.00004 -0.00006 -0.00002 2.09541 A35 2.04644 0.00000 -0.00009 0.00016 0.00007 2.04651 A36 2.13869 -0.00001 0.00002 -0.00011 -0.00009 2.13860 A37 2.05901 0.00004 0.00000 0.00013 0.00014 2.05914 A38 2.03991 0.00004 -0.00008 0.00027 0.00018 2.04009 A39 2.18421 -0.00008 0.00008 -0.00040 -0.00031 2.18390 A40 2.09479 -0.00004 -0.00006 -0.00009 -0.00015 2.09464 A41 2.11897 0.00002 0.00007 -0.00000 0.00007 2.11904 A42 2.06927 0.00003 -0.00001 0.00009 0.00007 2.06934 A43 2.15264 -0.00003 -0.00002 -0.00005 -0.00007 2.15257 A44 2.04745 -0.00009 0.00000 -0.00052 -0.00051 2.04694 A45 2.08309 0.00013 0.00002 0.00057 0.00058 2.08368 A46 1.92911 -0.00003 -0.00009 0.00013 0.00004 1.92915 A47 1.91572 -0.00000 -0.00002 0.00005 0.00003 1.91575 A48 1.93658 0.00002 0.00004 -0.00015 -0.00011 1.93647 A49 1.92281 0.00002 0.00006 -0.00007 -0.00001 1.92280 A50 1.89198 0.00000 -0.00000 0.00005 0.00005 1.89204 A51 1.86658 -0.00000 0.00002 -0.00002 -0.00000 1.86658 A52 1.90740 -0.00008 -0.00003 -0.00018 -0.00021 1.90720 A53 1.96886 -0.00001 -0.00004 -0.00018 -0.00021 1.96865 A54 1.95639 0.00004 0.00004 0.00017 0.00021 1.95659 A55 1.86186 0.00006 -0.00001 0.00016 0.00015 1.86201 A56 1.84763 0.00000 0.00003 0.00007 0.00010 1.84773 A57 1.91528 -0.00001 0.00000 -0.00003 -0.00003 1.91525 A58 1.99841 0.00001 0.00010 0.00000 0.00010 1.99851 A59 1.90731 -0.00000 0.00001 0.00015 0.00016 1.90747 A60 1.91464 -0.00001 -0.00007 -0.00013 -0.00021 1.91443 A61 1.90154 -0.00001 -0.00007 0.00005 -0.00002 1.90152 A62 1.89981 -0.00000 0.00002 -0.00009 -0.00006 1.89975 A63 1.83500 0.00000 -0.00001 0.00003 0.00002 1.83502 A64 2.11642 0.00005 0.00004 0.00002 0.00006 2.11648 A65 2.16841 -0.00004 0.00003 -0.00007 -0.00003 2.16837 A66 1.99822 -0.00000 -0.00007 0.00005 -0.00003 1.99820 D1 3.10465 -0.00003 -0.00117 0.00000 -0.00117 3.10348 D2 1.01995 0.00000 -0.00130 0.00035 -0.00095 1.01900 D3 -1.09827 0.00001 -0.00117 0.00033 -0.00084 -1.09911 D4 1.52536 0.00004 -0.00092 -0.00005 -0.00097 1.52439 D5 -0.70142 0.00008 -0.00047 0.00019 -0.00028 -0.70170 D6 -2.80068 -0.00014 -0.00074 -0.00040 -0.00114 -2.80182 D7 1.38544 0.00008 -0.00408 -0.00018 -0.00426 1.38118 D8 -2.70832 -0.00001 -0.00443 -0.00049 -0.00492 -2.71324 D9 -0.39100 0.00002 -0.00386 -0.00079 -0.00466 -0.39566 D10 2.88605 0.00007 0.00381 0.00011 0.00392 2.88997 D11 -1.50608 0.00005 0.00353 0.00062 0.00414 -1.50194 D12 0.82055 0.00001 0.00381 0.00004 0.00385 0.82440 D13 -1.08499 0.00005 0.00391 -0.00011 0.00380 -1.08119 D14 -2.99044 0.00008 0.00398 0.00011 0.00409 -2.98635 D15 0.84255 0.00009 0.00411 0.00036 0.00447 0.84702 D16 1.23659 0.00003 -0.00180 0.00016 -0.00165 1.23494 D17 -2.97134 -0.00003 -0.00235 0.00008 -0.00227 -2.97360 D18 -0.89471 0.00002 -0.00207 0.00017 -0.00190 -0.89661 D19 1.21572 -0.00003 0.00330 0.00003 0.00333 1.21904 D20 -1.86532 -0.00002 0.00409 0.00028 0.00437 -1.86095 D21 -3.02727 -0.00001 0.00316 -0.00004 0.00312 -3.02415 D22 0.17488 0.00000 0.00395 0.00021 0.00416 0.17904 D23 -0.88786 0.00005 0.00335 -0.00003 0.00332 -0.88454 D24 2.31429 0.00005 0.00414 0.00022 0.00436 2.31865 D25 -3.00333 0.00001 0.00132 0.00031 0.00163 -3.00170 D26 0.08442 0.00001 0.00096 0.00006 0.00101 0.08543 D27 0.07984 0.00000 0.00056 0.00006 0.00062 0.08046 D28 -3.11560 0.00001 0.00019 -0.00019 0.00001 -3.11559 D29 3.06840 -0.00001 -0.00073 -0.00063 -0.00137 3.06703 D30 -0.07107 -0.00002 -0.00085 -0.00073 -0.00159 -0.07266 D31 -0.01351 -0.00000 0.00004 -0.00038 -0.00034 -0.01385 D32 3.13021 -0.00001 -0.00008 -0.00048 -0.00056 3.12964 D33 -0.09963 0.00000 -0.00086 0.00051 -0.00035 -0.09999 D34 2.96606 0.00001 -0.00130 0.00041 -0.00089 2.96517 D35 3.09538 -0.00001 -0.00050 0.00074 0.00024 3.09561 D36 -0.12211 0.00000 -0.00094 0.00064 -0.00030 -0.12241 D37 0.04829 -0.00001 0.00053 -0.00077 -0.00024 0.04806 D38 -3.08199 -0.00001 0.00023 -0.00109 -0.00085 -3.08284 D39 -3.01326 -0.00002 0.00100 -0.00068 0.00032 -3.01293 D40 0.13964 -0.00002 0.00070 -0.00100 -0.00029 0.13935 D41 -3.06652 0.00001 0.00040 0.00016 0.00056 -3.06596 D42 0.05603 0.00002 0.00090 -0.00019 0.00071 0.05675 D43 -0.00285 0.00002 -0.00005 0.00006 0.00001 -0.00284 D44 3.11970 0.00003 0.00045 -0.00029 0.00017 3.11987 D45 0.01712 0.00001 0.00005 0.00046 0.00051 0.01763 D46 3.13958 -0.00000 -0.00004 0.00010 0.00007 3.13964 D47 -3.13681 0.00001 0.00037 0.00081 0.00119 -3.13562 D48 -0.01435 0.00000 0.00028 0.00046 0.00074 -0.01361 D49 -0.63327 -0.00001 -0.00074 0.00104 0.00030 -0.63297 D50 1.49113 -0.00001 -0.00075 0.00107 0.00033 1.49146 D51 -2.73278 -0.00000 -0.00070 0.00098 0.00028 -2.73250 D52 2.52053 -0.00001 -0.00106 0.00069 -0.00037 2.52016 D53 -1.63825 -0.00001 -0.00106 0.00073 -0.00034 -1.63859 D54 0.42103 -0.00000 -0.00102 0.00063 -0.00039 0.42064 D55 -0.03729 -0.00000 -0.00036 0.00011 -0.00025 -0.03754 D56 3.10213 0.00001 -0.00023 0.00021 -0.00003 3.10211 D57 3.12289 0.00001 -0.00027 0.00046 0.00018 3.12308 D58 -0.02086 0.00001 -0.00015 0.00056 0.00041 -0.02046 D59 0.97033 -0.00003 0.00019 -0.00044 -0.00026 0.97008 D60 3.03833 -0.00001 0.00014 -0.00047 -0.00033 3.03800 D61 -1.07232 -0.00001 0.00015 -0.00051 -0.00037 -1.07269 D62 -1.14988 -0.00002 0.00023 -0.00054 -0.00031 -1.15019 D63 0.91811 -0.00000 0.00019 -0.00058 -0.00039 0.91773 D64 3.09065 0.00000 0.00019 -0.00062 -0.00042 3.09022 D65 3.09633 -0.00003 0.00018 -0.00051 -0.00033 3.09600 D66 -1.11886 -0.00001 0.00013 -0.00054 -0.00041 -1.11927 D67 1.05368 -0.00001 0.00013 -0.00058 -0.00045 1.05323 D68 -0.86216 -0.00001 0.00041 -0.00051 -0.00010 -0.86226 D69 -3.00044 -0.00001 0.00042 -0.00068 -0.00027 -3.00071 D70 1.27948 -0.00001 0.00045 -0.00073 -0.00027 1.27921 D71 -2.99574 0.00001 0.00047 -0.00029 0.00018 -2.99556 D72 1.14916 0.00001 0.00048 -0.00047 0.00001 1.14918 D73 -0.85410 0.00001 0.00052 -0.00051 0.00001 -0.85409 D74 1.24808 -0.00000 0.00046 -0.00037 0.00009 1.24817 D75 -0.89020 -0.00000 0.00047 -0.00054 -0.00008 -0.89027 D76 -2.89346 -0.00000 0.00050 -0.00059 -0.00008 -2.89354 D77 0.38245 0.00002 -0.00049 0.00075 0.00026 0.38272 D78 -2.74184 0.00001 -0.00095 0.00107 0.00012 -2.74172 D79 2.52386 0.00002 -0.00046 0.00098 0.00052 2.52438 D80 -0.60044 0.00001 -0.00091 0.00130 0.00038 -0.60005 D81 -1.76719 0.00002 -0.00048 0.00099 0.00051 -1.76668 D82 1.39170 0.00001 -0.00094 0.00131 0.00037 1.39206 Item Value Threshold Converged? Maximum Force 0.000449 0.000450 YES RMS Force 0.000071 0.000300 YES Maximum Displacement 0.021576 0.001800 NO RMS Displacement 0.005781 0.001200 NO Predicted change in Energy=-2.015355D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.649221 0.953029 0.604902 2 1 0 1.515297 1.507143 1.525857 3 1 0 0.818125 0.280441 0.459627 4 1 0 1.703143 1.644086 -0.227117 5 8 0 2.860539 0.223863 0.731152 6 15 0 3.268623 -0.742841 -0.508559 7 7 0 4.091982 0.200668 -1.528583 8 8 0 2.132060 -1.447457 -1.065717 9 8 0 4.287675 -1.647804 0.327804 10 6 0 4.730865 -2.893289 -0.222536 11 1 0 5.396290 -2.712070 -1.052096 12 1 0 5.260540 -3.404278 0.567048 13 1 0 3.878005 -3.476699 -0.533911 14 16 0 5.544327 0.678242 -1.487352 15 6 0 5.634771 1.655656 0.046714 16 8 0 5.821883 1.670030 -2.482622 17 8 0 6.530001 -0.338467 -1.243467 18 6 0 5.559230 1.030012 1.252171 19 6 0 5.455137 1.811952 2.474496 20 6 0 5.557621 3.273910 2.422188 21 6 0 5.690881 3.852564 1.220030 22 6 0 5.707782 3.042853 0.028248 23 1 0 5.525503 -0.043651 1.305731 24 1 0 5.768878 4.918850 1.117588 25 1 0 5.778413 3.520578 -0.934116 26 6 0 5.518208 4.007028 3.737367 27 6 0 4.559645 3.322763 4.701429 28 7 0 4.961233 1.863542 4.857931 29 6 0 5.178476 1.154750 3.595523 30 1 0 6.516954 4.046649 4.166467 31 1 0 5.192867 5.030018 3.600542 32 1 0 4.579079 3.757294 5.689528 33 1 0 4.250364 1.375961 5.391038 34 1 0 5.078162 0.087781 3.661210 35 1 0 3.546214 3.311722 4.327666 36 1 0 5.805006 1.799171 5.419823 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083115 0.000000 3 H 1.078981 1.768528 0.000000 4 H 1.082924 1.768321 1.764767 0.000000 5 O 1.419476 2.021890 2.061160 2.067578 0.000000 6 P 2.595810 3.503631 2.826558 2.868337 1.624172 7 N 3.329397 4.204258 3.831120 3.079581 2.573596 8 O 2.964191 3.978230 2.653061 3.231850 2.559830 9 O 3.715179 4.367505 3.971560 4.221881 2.388000 10 C 4.997534 5.723684 5.084038 5.454805 3.758228 11 H 5.497192 6.285675 5.674507 5.770271 4.269627 12 H 5.659433 6.250457 5.772672 6.226696 4.353199 13 H 5.087913 5.887590 4.946321 5.571947 4.041012 14 S 4.429999 5.098980 5.126984 4.156410 3.511545 15 C 4.085324 4.379497 5.026112 3.941170 3.196069 16 O 5.240039 5.885671 5.968701 4.695955 4.603185 17 O 5.376471 6.018529 5.992421 5.316205 4.204794 18 C 3.963970 4.081171 4.864984 4.175499 2.864310 19 C 4.326446 4.063886 5.282718 4.626484 3.506168 20 C 4.895367 4.501696 5.939304 4.952994 4.408701 21 C 5.012057 4.798962 6.089502 4.782642 4.627885 22 C 4.601284 4.709371 5.632562 4.249576 4.067871 23 H 4.063262 4.305249 4.793781 4.450675 2.739295 24 H 5.741268 5.468033 6.815989 5.390965 5.536305 25 H 5.100110 5.317853 6.086499 4.541905 4.706957 26 C 5.840233 5.211862 6.835336 5.987934 5.514787 27 C 5.555875 4.759074 6.422428 5.938697 5.315378 28 N 5.466875 4.806684 6.246330 6.043263 4.912409 29 C 4.630351 4.222153 5.441592 5.189409 3.800527 30 H 6.778648 6.199878 7.771850 6.946126 6.307492 31 H 6.176822 5.499044 7.180682 6.188189 6.064015 32 H 6.503952 5.637916 7.320188 6.909656 6.326453 33 H 5.463691 4.736816 6.107311 6.174455 4.997347 34 H 4.674111 4.389571 5.332464 5.378841 3.677174 35 H 4.798019 3.902725 5.620752 5.188831 4.789565 36 H 6.416384 5.800850 7.195768 6.981208 5.756311 6 7 8 9 10 6 P 0.000000 7 N 1.615109 0.000000 8 O 1.448683 2.602278 0.000000 9 O 1.599040 2.627036 2.574629 0.000000 10 C 2.616179 3.418552 3.091144 1.431966 0.000000 11 H 2.949622 3.226810 3.500662 2.065385 1.078796 12 H 3.493982 4.330454 4.035152 2.022104 1.079401 13 H 2.801066 3.815519 2.729280 2.062823 1.079208 14 S 2.855931 1.529407 4.042269 3.206939 3.875218 15 C 3.414642 2.641733 4.809969 3.578621 4.645692 16 O 4.029641 2.462067 5.033998 4.610891 5.207897 17 O 3.367521 2.513144 4.539090 3.035010 3.287295 18 C 3.389699 3.251649 4.822442 3.105158 4.272381 19 C 4.495157 4.525381 5.848050 4.235701 5.471549 20 C 5.473855 5.215507 6.796415 5.497497 6.761098 21 C 5.474770 4.842283 6.780861 5.746225 6.964853 22 C 4.535321 3.621126 5.843409 4.910061 6.021216 23 H 2.978930 3.185594 4.371486 2.249859 3.329788 24 H 6.399248 5.663519 7.650041 6.777807 7.993931 25 H 4.965571 3.770842 6.163974 5.525117 6.537691 26 C 6.756462 6.652273 8.017919 6.716879 7.994694 27 C 6.733487 6.984213 7.868172 6.626394 7.931838 28 N 6.201401 6.656449 7.352315 5.771073 6.963595 29 C 4.908348 5.324210 6.146486 4.396114 5.582522 30 H 7.439539 7.287363 8.762890 7.220236 8.403345 31 H 7.342569 7.130392 8.549864 7.491561 8.809549 32 H 7.770765 8.061512 8.871903 7.618929 8.899764 33 H 6.344949 7.020509 7.358572 5.897531 7.068917 34 H 4.620751 5.283867 5.777570 3.840406 4.908246 35 H 6.317089 6.653734 7.330633 6.414480 7.785236 36 H 6.931146 7.332804 8.129782 6.333450 7.416817 11 12 13 14 15 11 H 0.000000 12 H 1.766128 0.000000 13 H 1.777178 1.768829 0.000000 14 S 3.421342 4.579090 4.577031 0.000000 15 C 4.510132 5.100366 5.455678 1.821230 0.000000 16 O 4.629291 5.946780 5.836519 1.432216 2.536288 17 O 2.637407 3.780039 4.169539 1.436916 2.538214 18 C 4.397656 4.496836 5.130989 2.762055 1.360244 19 C 5.736471 5.557453 6.285514 4.121831 2.439431 20 C 6.923052 6.937434 7.558463 4.692779 2.875339 21 C 6.952969 7.298859 7.751189 4.174652 2.491230 22 C 5.863729 6.485046 6.794753 2.813387 1.389239 23 H 3.563216 3.451039 4.228989 2.884926 2.117713 24 H 7.942122 8.356791 8.762881 4.981856 3.437032 25 H 6.245466 7.104599 7.261791 2.905123 2.112012 26 C 8.252279 8.065034 8.771560 6.195094 4.377609 27 C 8.379871 7.927007 8.608490 6.801772 5.059794 28 N 7.486917 6.800822 7.665737 6.481323 4.862579 29 C 6.049802 5.473859 6.339856 5.118254 3.612916 30 H 8.612176 8.369630 9.255181 6.652656 4.844322 31 H 9.034841 8.963482 9.549177 6.704337 4.920496 32 H 9.379233 8.831325 9.568351 7.868918 6.113323 33 H 7.716159 6.866004 7.667592 7.033733 5.527803 34 H 5.491414 4.669215 5.634264 5.203234 3.979024 35 H 8.285571 7.885798 8.356295 6.688954 5.042933 36 H 7.899626 7.135948 8.185053 7.002393 5.377721 16 17 18 19 20 16 O 0.000000 17 O 2.463939 0.000000 18 C 3.798327 3.007214 0.000000 19 C 4.972692 4.427515 1.454766 0.000000 20 C 5.167149 5.237539 2.530617 1.466479 0.000000 21 C 4.300030 4.933324 2.825804 2.406940 1.340814 22 C 2.863937 3.704946 2.360420 2.750105 2.409748 23 H 4.168472 2.755784 1.075527 2.194134 3.500531 24 H 4.849655 5.813198 3.896810 3.404769 2.110081 25 H 2.413357 3.943705 3.321267 3.826559 3.372592 26 C 6.651469 6.686984 3.878209 2.533215 1.506224 27 C 7.478995 7.254564 4.260664 2.836139 2.488630 28 N 7.393367 6.673599 3.748850 2.434617 2.877092 29 C 6.133787 5.241388 2.377359 1.328592 2.451796 30 H 7.095198 6.963964 4.302378 2.997347 2.135405 31 H 6.977826 7.353433 4.652861 3.419460 2.146037 32 H 8.525566 8.285395 5.299896 3.858531 3.444810 33 H 8.034343 7.221680 4.354656 3.185558 3.758351 34 H 6.387746 5.132775 2.631101 2.126773 3.452025 35 H 7.365721 7.298245 4.326327 3.054101 2.770927 36 H 7.903518 7.035236 4.245154 2.966062 3.349906 21 22 23 24 25 21 C 0.000000 22 C 1.440924 0.000000 23 H 3.900665 3.345399 0.000000 24 H 1.074031 2.170198 4.972026 0.000000 25 H 2.181336 1.076734 4.217180 2.482890 0.000000 26 C 2.527975 3.837073 4.724501 2.785228 4.703945 27 C 3.698719 4.820289 4.878154 4.105320 5.769220 28 N 4.209859 5.027319 4.071106 4.896668 6.079585 29 C 3.630940 4.070694 2.607631 4.545018 5.145358 30 H 3.066196 4.334423 5.088942 3.258224 5.180555 31 H 2.702082 4.120102 5.578433 2.551315 4.815018 32 H 4.606690 5.816742 5.878824 4.864923 6.735511 33 H 5.060233 5.801905 4.508991 5.755026 6.851415 34 H 4.528617 4.725175 2.401181 5.503302 5.778536 35 H 3.814382 4.819716 4.930334 4.222286 5.719501 36 H 4.676292 5.534011 4.516621 5.314408 6.583046 26 27 28 29 30 26 C 0.000000 27 C 1.521998 0.000000 28 N 2.482019 1.521542 0.000000 29 C 2.875940 2.511227 1.463985 0.000000 30 H 1.087745 2.154357 2.768455 3.237372 0.000000 31 H 1.082162 2.127825 3.414857 3.875298 1.743701 32 H 2.180657 1.079599 2.103305 3.393725 2.481694 33 H 3.356274 2.088362 1.013545 2.033272 3.710738 34 H 3.944609 3.437445 2.144561 1.073685 4.242410 35 H 2.172710 1.080214 2.093009 2.802292 3.064539 36 H 2.790617 2.094838 1.015785 2.033688 2.670005 31 32 33 34 35 31 H 0.000000 32 H 2.521989 0.000000 33 H 4.176879 2.422374 0.000000 34 H 4.943940 4.222379 2.310186 0.000000 35 H 2.488517 1.766356 2.318137 3.631091 0.000000 36 H 3.758040 2.325915 1.611474 2.559273 2.929635 36 36 H 0.000000 Stoichiometry C11H16N2O5PS(1+) Framework group C1[X(C11H16N2O5PS)] Deg. of freedom 102 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 0.553079 -1.794061 -2.340712 2 1 0 -0.471332 -2.114224 -2.486364 3 1 0 1.227273 -2.584858 -2.631060 4 1 0 0.745887 -0.916272 -2.944893 5 8 0 0.703203 -1.496616 -0.960892 6 15 0 2.180753 -1.040307 -0.464342 7 7 0 2.226256 0.559255 -0.683224 8 8 0 3.241401 -1.801728 -1.091994 9 8 0 1.932997 -1.364275 1.081811 10 6 0 3.053531 -1.430061 1.970969 11 1 0 3.457319 -0.441848 2.126506 12 1 0 2.679831 -1.824053 2.903828 13 1 0 3.802298 -2.091722 1.563239 14 16 0 1.645854 1.694360 0.161616 15 6 0 -0.148648 1.385460 0.126695 16 8 0 1.736576 2.964673 -0.493608 17 8 0 1.924921 1.631242 1.569759 18 6 0 -0.663012 0.313986 0.788237 19 6 0 -2.064405 -0.040390 0.624343 20 6 0 -2.955325 0.827022 -0.153100 21 6 0 -2.424090 1.907754 -0.742669 22 6 0 -1.013564 2.175466 -0.620161 23 1 0 -0.027426 -0.305836 1.395368 24 1 0 -3.025480 2.579412 -1.326407 25 1 0 -0.591124 3.025802 -1.127931 26 6 0 -4.408115 0.433768 -0.211944 27 6 0 -4.549564 -1.080825 -0.261752 28 7 0 -3.826735 -1.692207 0.929392 29 6 0 -2.460031 -1.205482 1.125539 30 1 0 -4.932110 0.831072 0.654525 31 1 0 -4.886645 0.850638 -1.088473 32 1 0 -5.576905 -1.407181 -0.201783 33 1 0 -3.805541 -2.700322 0.826786 34 1 0 -1.826367 -1.870284 1.681693 35 1 0 -4.083031 -1.504004 -1.139322 36 1 0 -4.360170 -1.522990 1.777113 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4672279 0.2226040 0.1872662 Standard basis: 6-31G(d) (6D, 7F) There are 340 symmetry adapted cartesian basis functions of A symmetry. There are 340 symmetry adapted basis functions of A symmetry. 340 basis functions, 672 primitive gaussians, 340 cartesian basis functions 83 alpha electrons 83 beta electrons nuclear repulsion energy 2098.9300821508 Hartrees. NAtoms= 36 NActive= 36 NUniq= 36 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= 340 RedAO= T EigKep= 3.94D-04 NBF= 340 NBsUse= 340 1.00D-06 EigRej= -1.00D+00 NBFU= 340 Initial guess from the checkpoint file: "gau.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000377 -0.000326 0.000833 Ang= -0.11 deg. ExpMin= 9.98D-02 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 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) = -1646.91979921 A.U. after 10 cycles NFock= 10 Conv=0.70D-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 -0.000027635 0.000029885 -0.000033057 2 1 0.000003120 -0.000003988 0.000009074 3 1 0.000005918 0.000000071 0.000001907 4 1 0.000003455 -0.000014898 0.000007363 5 8 -0.000041599 -0.000023848 0.000053760 6 15 0.000081382 -0.000046037 0.000002648 7 7 0.000016259 -0.000019896 -0.000039659 8 8 -0.000051826 0.000000963 -0.000000598 9 8 -0.000003965 0.000059040 0.000005596 10 6 0.000019377 -0.000039287 -0.000033058 11 1 -0.000008642 0.000020856 0.000002047 12 1 -0.000016824 0.000009233 0.000003941 13 1 0.000000597 0.000000602 0.000002607 14 16 -0.000038955 -0.000017829 0.000044454 15 6 0.000052746 0.000001703 0.000033025 16 8 0.000020647 0.000023019 -0.000028368 17 8 -0.000015136 0.000002950 0.000001157 18 6 -0.000040910 0.000016493 -0.000062669 19 6 -0.000012929 -0.000019133 0.000031997 20 6 -0.000008561 -0.000053100 -0.000016479 21 6 0.000005713 -0.000035080 -0.000018523 22 6 0.000016091 0.000068604 0.000078760 23 1 0.000018723 0.000003914 0.000007701 24 1 -0.000012499 0.000000395 0.000010131 25 1 0.000005403 -0.000028392 -0.000017562 26 6 0.000005963 0.000011758 -0.000000988 27 6 -0.000002279 -0.000017642 -0.000007063 28 7 -0.000008792 0.000012536 0.000000630 29 6 0.000028978 0.000043336 -0.000037882 30 1 0.000001163 0.000005181 0.000007036 31 1 -0.000002190 -0.000004123 -0.000005984 32 1 0.000001503 0.000006237 -0.000002049 33 1 0.000007418 -0.000002193 0.000003874 34 1 -0.000006818 0.000001470 -0.000002304 35 1 0.000000502 0.000000130 0.000002694 36 1 0.000004602 0.000007069 -0.000004160 ------------------------------------------------------------------- Cartesian Forces: Max 0.000081382 RMS 0.000025406 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000145367 RMS 0.000021913 Search for a local minimum. Step number 36 out of a maximum of 195 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 28 29 30 31 32 33 34 35 36 DE= -2.07D-06 DEPred=-2.02D-06 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 1.72D-02 DXNew= 2.0505D+00 5.1492D-02 Trust test= 1.03D+00 RLast= 1.72D-02 DXMaxT set to 1.22D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 -1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 0 0 0 0 0 1 1 0 1 0 Eigenvalues --- 0.00158 0.00277 0.00325 0.00418 0.00575 Eigenvalues --- 0.00692 0.00819 0.00864 0.01174 0.01220 Eigenvalues --- 0.01338 0.01615 0.01675 0.01829 0.02070 Eigenvalues --- 0.02128 0.02390 0.02556 0.03495 0.03773 Eigenvalues --- 0.04605 0.05143 0.05213 0.05800 0.06140 Eigenvalues --- 0.07833 0.08023 0.09042 0.09778 0.09816 Eigenvalues --- 0.09935 0.10162 0.10251 0.10624 0.10837 Eigenvalues --- 0.12211 0.13224 0.13663 0.14199 0.14789 Eigenvalues --- 0.15730 0.15872 0.15912 0.16010 0.16052 Eigenvalues --- 0.16117 0.16172 0.16339 0.16600 0.16777 Eigenvalues --- 0.17826 0.18735 0.19219 0.19810 0.20558 Eigenvalues --- 0.21761 0.22556 0.23114 0.23638 0.23811 Eigenvalues --- 0.24261 0.24828 0.24842 0.27095 0.27838 Eigenvalues --- 0.29551 0.29896 0.30836 0.32163 0.32362 Eigenvalues --- 0.33310 0.33466 0.33584 0.33697 0.33719 Eigenvalues --- 0.33978 0.34014 0.34312 0.34390 0.34778 Eigenvalues --- 0.34817 0.34890 0.35093 0.35703 0.36945 Eigenvalues --- 0.37341 0.37851 0.37968 0.38157 0.41798 Eigenvalues --- 0.42222 0.42997 0.46325 0.48533 0.50646 Eigenvalues --- 0.53149 0.54647 0.57952 0.58751 0.65806 Eigenvalues --- 0.73151 1.05773 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 36 35 34 33 32 31 30 29 28 RFO step: Lambda=-4.41006304D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.25317 -0.08559 -0.38662 0.11323 0.15587 RFO-DIIS coefs: 0.00499 -0.07284 0.00556 0.01223 Iteration 1 RMS(Cart)= 0.00227049 RMS(Int)= 0.00000103 Iteration 2 RMS(Cart)= 0.00000199 RMS(Int)= 0.00000065 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000065 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04679 0.00001 -0.00005 0.00003 -0.00001 2.04678 R2 2.03898 -0.00000 -0.00000 -0.00002 -0.00002 2.03896 R3 2.04643 -0.00001 -0.00003 -0.00002 -0.00005 2.04637 R4 2.68242 0.00002 0.00020 -0.00010 0.00010 2.68252 R5 3.06924 0.00004 -0.00012 0.00001 -0.00010 3.06914 R6 3.05211 0.00004 0.00023 -0.00005 0.00019 3.05230 R7 2.73761 0.00004 0.00002 0.00008 0.00010 2.73771 R8 3.02175 -0.00004 -0.00008 0.00001 -0.00007 3.02168 R9 2.89016 0.00003 -0.00008 -0.00004 -0.00012 2.89004 R10 2.70602 0.00002 0.00025 -0.00011 0.00014 2.70616 R11 2.03863 -0.00000 -0.00002 -0.00003 -0.00005 2.03858 R12 2.03977 -0.00001 -0.00002 -0.00001 -0.00003 2.03974 R13 2.03941 -0.00000 -0.00007 0.00006 -0.00002 2.03939 R14 3.44162 0.00001 0.00009 0.00007 0.00016 3.44179 R15 2.70650 0.00004 0.00001 0.00013 0.00014 2.70664 R16 2.71538 -0.00001 -0.00007 0.00006 -0.00001 2.71537 R17 2.57049 -0.00004 -0.00014 -0.00001 -0.00015 2.57033 R18 2.62528 0.00000 0.00020 -0.00006 0.00014 2.62543 R19 2.74911 0.00001 0.00003 0.00003 0.00006 2.74917 R20 2.03245 -0.00000 0.00001 0.00000 0.00001 2.03246 R21 2.77124 -0.00003 -0.00006 -0.00002 -0.00009 2.77116 R22 2.51068 -0.00005 -0.00018 0.00012 -0.00006 2.51062 R23 2.53377 -0.00004 0.00010 -0.00015 -0.00006 2.53372 R24 2.84635 -0.00001 0.00001 0.00001 0.00002 2.84637 R25 2.72295 -0.00006 -0.00012 -0.00007 -0.00019 2.72276 R26 2.02963 -0.00000 0.00000 -0.00001 -0.00001 2.02962 R27 2.03473 0.00000 0.00001 -0.00001 0.00001 2.03474 R28 2.87616 -0.00002 -0.00006 0.00003 -0.00003 2.87613 R29 2.05554 0.00000 0.00001 0.00000 0.00002 2.05556 R30 2.04499 -0.00000 -0.00001 0.00000 -0.00001 2.04498 R31 2.87530 -0.00002 -0.00006 -0.00001 -0.00008 2.87522 R32 2.04015 0.00000 0.00001 -0.00000 0.00000 2.04015 R33 2.04131 -0.00000 -0.00001 0.00001 -0.00000 2.04131 R34 2.76653 0.00001 0.00002 0.00000 0.00002 2.76655 R35 1.91532 -0.00000 -0.00001 0.00000 -0.00001 1.91532 R36 1.91956 0.00000 -0.00001 0.00001 0.00001 1.91956 R37 2.02897 -0.00000 -0.00000 0.00001 0.00000 2.02897 A1 1.91574 0.00000 -0.00008 0.00012 0.00004 1.91578 A2 1.91025 0.00001 0.00018 -0.00005 0.00014 1.91038 A3 1.86783 -0.00001 -0.00009 -0.00000 -0.00009 1.86774 A4 1.90996 0.00000 0.00004 0.00001 0.00006 1.91001 A5 1.92738 -0.00000 0.00005 -0.00013 -0.00009 1.92729 A6 1.93226 -0.00001 -0.00010 0.00005 -0.00005 1.93221 A7 2.04010 -0.00003 -0.00003 -0.00005 -0.00008 2.04003 A8 1.83635 0.00008 0.00020 -0.00009 0.00011 1.83645 A9 1.96701 -0.00007 -0.00003 -0.00020 -0.00023 1.96678 A10 1.66869 0.00001 0.00019 -0.00005 0.00014 1.66883 A11 2.02772 -0.00001 0.00004 -0.00009 -0.00005 2.02768 A12 1.91352 -0.00005 -0.00036 0.00023 -0.00013 1.91340 A13 2.01073 0.00003 0.00000 0.00017 0.00017 2.01090 A14 2.27771 0.00005 0.00035 -0.00038 -0.00003 2.27767 A15 2.08112 -0.00005 -0.00024 -0.00001 -0.00025 2.08087 A16 1.91807 -0.00003 -0.00013 -0.00003 -0.00016 1.91790 A17 1.85719 -0.00001 -0.00008 -0.00000 -0.00008 1.85710 A18 1.91399 0.00000 -0.00001 -0.00005 -0.00005 1.91393 A19 1.91701 0.00002 -0.00002 0.00021 0.00019 1.91721 A20 1.93521 0.00001 0.00011 -0.00003 0.00008 1.93529 A21 1.92083 0.00000 0.00012 -0.00010 0.00002 1.92085 A22 1.81054 0.00015 -0.00004 0.00035 0.00031 1.81084 A23 1.96225 -0.00001 0.00010 0.00000 0.00011 1.96236 A24 2.02087 -0.00004 0.00000 -0.00002 -0.00002 2.02085 A25 1.77632 -0.00004 -0.00039 0.00028 -0.00011 1.77621 A26 1.77491 -0.00003 0.00016 -0.00027 -0.00011 1.77481 A27 2.06575 0.00000 0.00008 -0.00022 -0.00014 2.06561 A28 2.09078 0.00001 0.00017 -0.00010 0.00007 2.09086 A29 2.12622 -0.00001 -0.00021 0.00012 -0.00010 2.12612 A30 2.06459 0.00000 0.00005 -0.00003 0.00002 2.06461 A31 2.09596 -0.00001 0.00001 -0.00001 0.00000 2.09597 A32 2.10021 0.00001 0.00014 -0.00007 0.00007 2.10028 A33 2.08574 -0.00000 -0.00013 0.00010 -0.00003 2.08570 A34 2.09541 -0.00001 -0.00001 -0.00000 -0.00001 2.09539 A35 2.04651 0.00003 0.00008 0.00009 0.00017 2.04668 A36 2.13860 -0.00002 -0.00007 -0.00004 -0.00012 2.13849 A37 2.05914 0.00002 0.00009 -0.00001 0.00008 2.05922 A38 2.04009 0.00002 0.00016 0.00006 0.00022 2.04031 A39 2.18390 -0.00004 -0.00025 -0.00006 -0.00030 2.18360 A40 2.09464 -0.00000 -0.00006 0.00003 -0.00002 2.09462 A41 2.11904 -0.00001 0.00001 -0.00008 -0.00007 2.11897 A42 2.06934 0.00001 0.00005 0.00005 0.00010 2.06944 A43 2.15257 0.00000 -0.00002 0.00004 0.00002 2.15258 A44 2.04694 -0.00004 -0.00025 -0.00005 -0.00030 2.04664 A45 2.08368 0.00003 0.00027 0.00001 0.00028 2.08396 A46 1.92915 -0.00001 0.00006 0.00002 0.00008 1.92923 A47 1.91575 0.00001 0.00004 0.00002 0.00006 1.91581 A48 1.93647 -0.00000 -0.00009 -0.00003 -0.00012 1.93635 A49 1.92280 -0.00000 -0.00003 -0.00000 -0.00004 1.92276 A50 1.89204 0.00001 0.00004 -0.00001 0.00002 1.89206 A51 1.86658 -0.00000 -0.00002 0.00000 -0.00001 1.86656 A52 1.90720 -0.00001 -0.00010 -0.00002 -0.00012 1.90707 A53 1.96865 -0.00001 -0.00010 0.00002 -0.00008 1.96857 A54 1.95659 0.00001 0.00006 0.00006 0.00012 1.95671 A55 1.86201 0.00001 0.00012 -0.00007 0.00005 1.86206 A56 1.84773 -0.00000 0.00005 -0.00002 0.00004 1.84776 A57 1.91525 -0.00000 -0.00002 0.00003 0.00001 1.91526 A58 1.99851 -0.00000 -0.00004 -0.00006 -0.00009 1.99842 A59 1.90747 0.00000 0.00009 -0.00000 0.00009 1.90755 A60 1.91443 -0.00000 -0.00006 0.00001 -0.00006 1.91437 A61 1.90152 -0.00000 0.00002 0.00003 0.00005 1.90157 A62 1.89975 0.00000 -0.00002 0.00003 0.00001 1.89976 A63 1.83502 0.00000 0.00002 -0.00001 0.00001 1.83503 A64 2.11648 0.00001 -0.00001 0.00000 -0.00000 2.11647 A65 2.16837 -0.00001 -0.00001 0.00000 -0.00001 2.16837 A66 1.99820 -0.00001 0.00002 -0.00001 0.00001 1.99821 D1 3.10348 -0.00000 -0.00031 0.00001 -0.00029 3.10319 D2 1.01900 0.00000 -0.00018 -0.00005 -0.00024 1.01876 D3 -1.09911 0.00000 -0.00020 -0.00002 -0.00021 -1.09932 D4 1.52439 0.00001 -0.00005 -0.00019 -0.00024 1.52415 D5 -0.70170 -0.00000 -0.00024 0.00013 -0.00011 -0.70181 D6 -2.80182 -0.00002 -0.00033 0.00003 -0.00030 -2.80212 D7 1.38118 0.00004 0.00233 -0.00019 0.00214 1.38332 D8 -2.71324 0.00001 0.00248 -0.00058 0.00190 -2.71134 D9 -0.39566 0.00000 0.00217 -0.00018 0.00198 -0.39367 D10 2.88997 -0.00004 -0.00033 0.00003 -0.00030 2.88966 D11 -1.50194 0.00005 -0.00012 -0.00004 -0.00016 -1.50209 D12 0.82440 0.00002 -0.00041 0.00022 -0.00018 0.82422 D13 -1.08119 -0.00002 -0.00128 -0.00011 -0.00139 -1.08258 D14 -2.98635 -0.00004 -0.00085 -0.00061 -0.00146 -2.98782 D15 0.84702 0.00002 -0.00111 -0.00023 -0.00134 0.84568 D16 1.23494 0.00000 0.00088 -0.00011 0.00078 1.23572 D17 -2.97360 0.00001 0.00075 0.00012 0.00087 -2.97273 D18 -0.89661 0.00000 0.00084 -0.00002 0.00081 -0.89580 D19 1.21904 -0.00000 -0.00074 -0.00017 -0.00091 1.21814 D20 -1.86095 -0.00000 -0.00075 0.00003 -0.00072 -1.86167 D21 -3.02415 0.00002 -0.00079 0.00007 -0.00072 -3.02488 D22 0.17904 0.00002 -0.00080 0.00026 -0.00054 0.17850 D23 -0.88454 -0.00000 -0.00079 -0.00017 -0.00096 -0.88549 D24 2.31865 -0.00000 -0.00080 0.00003 -0.00077 2.31788 D25 -3.00170 -0.00001 -0.00041 -0.00009 -0.00050 -3.00220 D26 0.08543 0.00001 0.00002 0.00035 0.00037 0.08580 D27 0.08046 -0.00001 -0.00041 -0.00027 -0.00068 0.07978 D28 -3.11559 0.00001 0.00002 0.00016 0.00018 -3.11541 D29 3.06703 -0.00000 -0.00019 -0.00010 -0.00029 3.06675 D30 -0.07266 -0.00000 0.00005 -0.00012 -0.00007 -0.07272 D31 -0.01385 -0.00001 -0.00020 0.00010 -0.00010 -0.01396 D32 3.12964 -0.00000 0.00003 0.00008 0.00011 3.12976 D33 -0.09999 0.00001 0.00085 0.00011 0.00097 -0.09902 D34 2.96517 0.00002 0.00081 0.00080 0.00161 2.96679 D35 3.09561 -0.00001 0.00042 -0.00032 0.00010 3.09572 D36 -0.12241 -0.00000 0.00037 0.00038 0.00075 -0.12166 D37 0.04806 -0.00001 -0.00067 0.00025 -0.00042 0.04764 D38 -3.08284 -0.00000 -0.00058 0.00027 -0.00030 -3.08315 D39 -3.01293 -0.00001 -0.00063 -0.00049 -0.00112 -3.01405 D40 0.13935 -0.00001 -0.00054 -0.00046 -0.00100 0.13835 D41 -3.06596 0.00000 -0.00002 -0.00049 -0.00051 -3.06647 D42 0.05675 0.00000 0.00003 -0.00059 -0.00057 0.05618 D43 -0.00284 0.00001 -0.00006 0.00022 0.00016 -0.00268 D44 3.11987 0.00001 -0.00002 0.00012 0.00010 3.11997 D45 0.01763 -0.00000 0.00008 -0.00043 -0.00035 0.01729 D46 3.13964 -0.00000 0.00009 -0.00038 -0.00028 3.13936 D47 -3.13562 -0.00001 -0.00002 -0.00045 -0.00047 -3.13609 D48 -0.01361 -0.00001 -0.00001 -0.00040 -0.00041 -0.01402 D49 -0.63297 0.00000 0.00059 0.00034 0.00092 -0.63205 D50 1.49146 -0.00000 0.00061 0.00036 0.00097 1.49243 D51 -2.73250 0.00000 0.00056 0.00036 0.00092 -2.73158 D52 2.52016 0.00000 0.00068 0.00036 0.00105 2.52121 D53 -1.63859 0.00000 0.00071 0.00038 0.00109 -1.63750 D54 0.42064 0.00000 0.00066 0.00038 0.00104 0.42168 D55 -0.03754 0.00001 0.00037 0.00027 0.00065 -0.03689 D56 3.10211 0.00001 0.00013 0.00029 0.00042 3.10253 D57 3.12308 0.00001 0.00036 0.00023 0.00059 3.12367 D58 -0.02046 0.00000 0.00012 0.00024 0.00037 -0.02009 D59 0.97008 -0.00000 -0.00019 -0.00001 -0.00020 0.96988 D60 3.03800 0.00000 -0.00017 -0.00010 -0.00028 3.03772 D61 -1.07269 0.00000 -0.00023 -0.00001 -0.00024 -1.07293 D62 -1.15019 -0.00001 -0.00026 -0.00004 -0.00030 -1.15050 D63 0.91773 -0.00000 -0.00024 -0.00013 -0.00038 0.91735 D64 3.09022 -0.00000 -0.00030 -0.00004 -0.00034 3.08989 D65 3.09600 -0.00001 -0.00024 -0.00004 -0.00028 3.09572 D66 -1.11927 -0.00000 -0.00022 -0.00013 -0.00035 -1.11962 D67 1.05323 -0.00000 -0.00028 -0.00004 -0.00031 1.05292 D68 -0.86226 -0.00001 -0.00041 -0.00022 -0.00063 -0.86289 D69 -3.00071 -0.00001 -0.00048 -0.00022 -0.00070 -3.00140 D70 1.27921 -0.00001 -0.00051 -0.00021 -0.00073 1.27848 D71 -2.99556 -0.00000 -0.00031 -0.00018 -0.00049 -2.99605 D72 1.14918 0.00000 -0.00037 -0.00018 -0.00056 1.14862 D73 -0.85409 0.00000 -0.00041 -0.00018 -0.00059 -0.85468 D74 1.24817 -0.00000 -0.00037 -0.00017 -0.00054 1.24763 D75 -0.89027 -0.00000 -0.00043 -0.00017 -0.00061 -0.89088 D76 -2.89354 -0.00000 -0.00047 -0.00017 -0.00064 -2.89418 D77 0.38272 0.00001 0.00056 0.00013 0.00069 0.38340 D78 -2.74172 0.00001 0.00052 0.00022 0.00074 -2.74098 D79 2.52438 0.00000 0.00066 0.00011 0.00078 2.52516 D80 -0.60005 0.00001 0.00062 0.00020 0.00083 -0.59923 D81 -1.76668 0.00001 0.00069 0.00014 0.00082 -1.76586 D82 1.39206 0.00001 0.00064 0.00023 0.00087 1.39294 Item Value Threshold Converged? Maximum Force 0.000145 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.010606 0.001800 NO RMS Displacement 0.002271 0.001200 NO Predicted change in Energy=-1.873909D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.645407 0.950285 0.602604 2 1 0 1.509684 1.503552 1.523797 3 1 0 0.815228 0.276941 0.455676 4 1 0 1.699913 1.641914 -0.228865 5 8 0 2.857283 0.222159 0.730103 6 15 0 3.267782 -0.743494 -0.509559 7 7 0 4.091330 0.201303 -1.528394 8 8 0 2.132338 -1.448829 -1.068224 9 8 0 4.286973 -1.647784 0.327293 10 6 0 4.731601 -2.892660 -0.223460 11 1 0 5.398035 -2.710259 -1.051916 12 1 0 5.260352 -3.403965 0.566517 13 1 0 3.879453 -3.476209 -0.536488 14 16 0 5.543780 0.678306 -1.486654 15 6 0 5.634669 1.655600 0.047563 16 8 0 5.822190 1.670134 -2.481753 17 8 0 6.528981 -0.338838 -1.242692 18 6 0 5.557687 1.030138 1.252932 19 6 0 5.454580 1.812287 2.475247 20 6 0 5.558402 3.274099 2.422788 21 6 0 5.692427 3.852571 1.220661 22 6 0 5.709263 3.042788 0.029047 23 1 0 5.522881 -0.043491 1.306610 24 1 0 5.771142 4.918804 1.118249 25 1 0 5.780906 3.520088 -0.933459 26 6 0 5.519581 4.007696 3.737729 27 6 0 4.561338 3.323982 4.702473 28 7 0 4.962736 1.864760 4.859065 29 6 0 5.178320 1.155540 3.596602 30 1 0 6.518489 4.047417 4.166465 31 1 0 5.194309 5.030655 3.600541 32 1 0 4.581516 3.758803 5.690433 33 1 0 4.252441 1.377498 5.393222 34 1 0 5.077120 0.088670 3.662555 35 1 0 3.547668 3.313085 4.329357 36 1 0 5.807196 1.800458 5.419938 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083107 0.000000 3 H 1.078971 1.768538 0.000000 4 H 1.082895 1.768376 1.764771 0.000000 5 O 1.419531 2.021866 2.061141 2.067566 0.000000 6 P 2.595746 3.503522 2.826303 2.868305 1.624117 7 N 3.329364 4.204357 3.830809 3.079450 2.573735 8 O 2.963868 3.977791 2.652419 3.231749 2.559633 9 O 3.715323 4.367594 3.971657 4.221884 2.388086 10 C 4.997520 5.723665 5.083854 5.454679 3.758250 11 H 5.497203 6.285680 5.674356 5.770176 4.269670 12 H 5.659384 6.250410 5.772390 6.226577 4.353191 13 H 5.087469 5.887156 4.945705 5.571374 4.040669 14 S 4.431285 5.100762 5.127665 4.157630 3.512740 15 C 4.088979 4.383821 5.029341 3.944478 3.199138 16 O 5.241847 5.888114 5.969853 4.697816 4.604706 17 O 5.377383 6.020067 5.992546 5.317059 4.205710 18 C 3.966766 4.084583 4.867631 4.177608 2.866768 19 C 4.331240 4.069740 5.287678 4.630202 3.509984 20 C 4.901500 4.509450 5.945602 4.958148 4.413113 21 C 5.018328 4.806778 6.095687 4.788350 4.632340 22 C 4.606784 4.715929 5.637686 4.254863 4.072004 23 H 4.064236 4.306537 4.794659 4.451220 2.740135 24 H 5.747757 5.476170 6.822534 5.397002 5.540731 25 H 5.105460 5.324271 6.091441 4.547361 4.710769 26 C 5.846878 5.220297 6.842612 5.993384 5.519414 27 C 5.562914 4.767656 6.430637 5.944342 5.320229 28 N 5.473426 4.814359 6.254025 6.048364 4.917256 29 C 4.635475 4.228064 5.447378 5.193272 3.804633 30 H 6.785297 6.208306 7.779051 6.951550 6.312338 31 H 6.183182 5.507247 7.187789 6.193441 6.068174 32 H 6.511107 5.646518 7.328777 6.915413 6.331327 33 H 5.470755 4.744582 6.115964 6.180063 5.002595 34 H 4.677856 4.393492 5.336969 5.381565 3.680322 35 H 4.805216 3.911388 5.629370 5.194651 4.794276 36 H 6.422615 5.808328 7.203107 6.985978 5.760865 6 7 8 9 10 6 P 0.000000 7 N 1.615208 0.000000 8 O 1.448736 2.602371 0.000000 9 O 1.599003 2.626970 2.574781 0.000000 10 C 2.616014 3.418393 3.091026 1.432041 0.000000 11 H 2.949626 3.226717 3.500892 2.065316 1.078770 12 H 3.493763 4.330499 4.034775 2.022095 1.079386 13 H 2.800463 3.814822 2.728630 2.062845 1.079200 14 S 2.855941 1.529342 4.041995 3.206347 3.873899 15 C 3.415874 2.642068 4.811318 3.578670 4.644961 16 O 4.029907 2.462161 5.033984 4.610446 5.206569 17 O 3.366994 2.513070 4.537949 3.033940 3.285029 18 C 3.390547 3.251606 4.823489 3.105284 4.272060 19 C 4.497017 4.525800 5.850500 4.236638 5.471951 20 C 5.476007 5.215958 6.799347 5.498415 6.761298 21 C 5.476894 4.842786 6.783661 5.746939 6.964683 22 C 4.537274 3.621791 5.845769 4.910532 6.020725 23 H 2.978916 3.185359 4.371566 2.249508 3.329415 24 H 6.401421 5.664036 7.652993 6.778528 7.993735 25 H 4.967254 3.771333 6.166063 5.525235 6.536702 26 C 6.758983 6.652863 8.021487 6.718247 7.995427 27 C 6.736686 6.985395 7.872783 6.628419 7.933502 28 N 6.204674 6.657783 7.356886 5.773351 6.965525 29 C 4.910911 5.325196 6.149906 4.397899 5.583938 30 H 7.442118 7.288012 8.766356 7.221788 8.404111 31 H 7.344741 7.130580 8.553170 7.492593 8.809994 32 H 7.774090 8.062726 8.876786 7.621103 8.901608 33 H 6.349093 7.022689 7.364322 5.900607 7.071843 34 H 4.623066 5.284924 5.780650 3.842341 4.910075 35 H 6.320544 6.655224 7.335724 6.416643 7.787240 36 H 6.933920 7.333541 8.133799 6.335337 7.418235 11 12 13 14 15 11 H 0.000000 12 H 1.766213 0.000000 13 H 1.777199 1.768820 0.000000 14 S 3.419447 4.578295 4.575238 0.000000 15 C 4.508390 5.099865 5.455031 1.821314 0.000000 16 O 4.627330 5.945931 5.834649 1.432291 2.536300 17 O 2.634212 3.778579 4.166752 1.436914 2.538176 18 C 4.396406 4.496759 5.130853 2.762120 1.360162 19 C 5.735634 5.557900 6.286475 4.121956 2.439391 20 C 6.921837 6.937659 7.559289 4.692770 2.875247 21 C 6.951403 7.298761 7.751481 4.174638 2.491219 22 C 5.861987 6.484676 6.794509 2.813451 1.389315 23 H 3.562286 3.451006 4.228643 2.885091 2.117689 24 H 7.940493 8.356662 8.763155 4.981870 3.437076 25 H 6.243224 7.103760 7.260942 2.904819 2.111896 26 C 8.251448 8.065761 8.773129 6.195127 4.377547 27 C 8.380044 7.928432 8.611289 6.802212 5.060013 28 N 7.487322 6.802501 7.668863 6.481777 4.862694 29 C 6.049910 5.475147 6.342129 5.118672 3.613030 30 H 8.611220 8.370522 9.256740 6.652722 4.844303 31 H 9.033748 8.963954 9.550423 6.704074 4.920219 32 H 9.379485 8.832926 9.571460 7.869306 6.113474 33 H 7.717639 6.868432 7.671966 7.034850 5.528468 34 H 5.492107 4.670924 5.636909 5.203825 3.979233 35 H 8.286292 7.887396 8.359488 6.689731 5.043470 36 H 7.899297 7.137280 8.187700 7.002116 5.377096 16 17 18 19 20 16 O 0.000000 17 O 2.463898 0.000000 18 C 3.798345 3.007598 0.000000 19 C 4.972644 4.427724 1.454800 0.000000 20 C 5.166896 5.237469 2.530598 1.466433 0.000000 21 C 4.299737 4.933137 2.825831 2.406931 1.340785 22 C 2.863747 3.704680 2.360430 2.750071 2.409618 23 H 4.168668 2.756521 1.075534 2.194149 3.500503 24 H 4.849379 5.813017 3.896848 3.404718 2.110009 25 H 2.412726 3.942911 3.321141 3.826532 3.372598 26 C 6.651145 6.686990 3.878340 2.533359 1.506234 27 C 7.479176 7.254851 4.260724 2.836132 2.488692 28 N 7.393521 6.673860 3.748968 2.434596 2.876890 29 C 6.133985 5.241776 2.377485 1.328561 2.451650 30 H 7.094724 6.964074 4.302998 2.997987 2.135461 31 H 6.977222 7.353210 4.652682 3.419345 2.145962 32 H 8.525634 8.285620 5.299994 3.858573 3.444814 33 H 8.035234 7.222451 4.355035 3.185712 3.758471 34 H 6.388167 5.133431 2.631272 2.126742 3.451899 35 H 7.366407 7.298801 4.326247 3.053921 2.771204 36 H 7.902780 7.034785 4.244949 2.965752 3.349093 21 22 23 24 25 21 C 0.000000 22 C 1.440824 0.000000 23 H 3.900696 3.345448 0.000000 24 H 1.074029 2.170167 4.972071 0.000000 25 H 2.181423 1.076739 4.217058 2.483145 0.000000 26 C 2.527761 3.836841 4.724666 2.784794 4.703834 27 C 3.698890 4.820552 4.878149 4.105332 5.769709 28 N 4.209730 5.027338 4.071256 4.896367 6.079708 29 C 3.630892 4.070756 2.607770 4.544868 5.145449 30 H 3.065633 4.333861 5.089748 3.257217 5.179896 31 H 2.701820 4.119752 5.578264 2.550886 4.814879 32 H 4.606710 5.816853 5.878904 4.864738 6.735834 33 H 5.060614 5.802576 4.509282 5.755232 6.852284 34 H 4.528620 4.725336 2.401385 5.503213 5.778693 35 H 3.815105 4.820604 4.930017 4.222959 5.720790 36 H 4.675283 5.533053 4.516686 5.313183 6.582057 26 27 28 29 30 26 C 0.000000 27 C 1.521981 0.000000 28 N 2.481863 1.521503 0.000000 29 C 2.875963 2.511127 1.463995 0.000000 30 H 1.087754 2.154322 2.768403 3.237861 0.000000 31 H 1.082159 2.127825 3.414732 3.875149 1.743696 32 H 2.180588 1.079602 2.103307 3.393711 2.481459 33 H 3.356224 2.088385 1.013542 2.033313 3.710576 34 H 3.944640 3.437252 2.144578 1.073687 4.243012 35 H 2.172774 1.080214 2.093001 2.801955 3.064564 36 H 2.790062 2.094766 1.015788 2.033705 2.669449 31 32 33 34 35 31 H 0.000000 32 H 2.522057 0.000000 33 H 4.176886 2.422238 0.000000 34 H 4.943762 4.222296 2.310060 0.000000 35 H 2.488503 1.766362 2.318407 3.630523 0.000000 36 H 3.757660 2.326063 1.611481 2.559614 2.929654 36 36 H 0.000000 Stoichiometry C11H16N2O5PS(1+) Framework group C1[X(C11H16N2O5PS)] Deg. of freedom 102 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 0.558909 -1.797804 -2.341082 2 1 0 -0.464633 -2.120269 -2.487715 3 1 0 1.235166 -2.587368 -2.629947 4 1 0 0.750660 -0.920015 -2.945548 5 8 0 0.706652 -1.499100 -0.961221 6 15 0 2.182677 -1.039690 -0.463174 7 7 0 2.225761 0.559847 -0.683449 8 8 0 3.245337 -1.799878 -1.089037 9 8 0 1.933650 -1.362486 1.082982 10 6 0 3.053551 -1.425632 1.973249 11 1 0 3.455053 -0.436494 2.128641 12 1 0 2.679730 -1.820089 2.905846 13 1 0 3.804016 -2.085911 1.566426 14 16 0 1.644437 1.694763 0.160894 15 6 0 -0.150021 1.385109 0.125947 16 8 0 1.734508 2.965096 -0.494544 17 8 0 1.923275 1.632237 1.569106 18 6 0 -0.663931 0.313120 0.786840 19 6 0 -2.065384 -0.041310 0.623282 20 6 0 -2.956438 0.825953 -0.154087 21 6 0 -2.425528 1.906871 -0.743540 22 6 0 -1.015250 2.175171 -0.620631 23 1 0 -0.028213 -0.306679 1.393868 24 1 0 -3.027123 2.578219 -1.327417 25 1 0 -0.592817 3.025825 -1.127882 26 6 0 -4.409237 0.432722 -0.213110 27 6 0 -4.550865 -1.081874 -0.261736 28 7 0 -3.828248 -1.692213 0.930020 29 6 0 -2.461257 -1.205922 1.125315 30 1 0 -4.933576 0.830774 0.652819 31 1 0 -4.887337 0.848960 -1.090169 32 1 0 -5.578277 -1.407978 -0.201574 33 1 0 -3.807632 -2.700469 0.828726 34 1 0 -1.827606 -1.870671 1.681551 35 1 0 -4.084326 -1.505917 -1.138886 36 1 0 -4.361483 -1.521579 1.777587 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4672098 0.2224662 0.1871741 Standard basis: 6-31G(d) (6D, 7F) There are 340 symmetry adapted cartesian basis functions of A symmetry. There are 340 symmetry adapted basis functions of A symmetry. 340 basis functions, 672 primitive gaussians, 340 cartesian basis functions 83 alpha electrons 83 beta electrons nuclear repulsion energy 2098.7139704927 Hartrees. NAtoms= 36 NActive= 36 NUniq= 36 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= 340 RedAO= T EigKep= 3.94D-04 NBF= 340 NBsUse= 340 1.00D-06 EigRej= -1.00D+00 NBFU= 340 Initial guess from the checkpoint file: "gau.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 0.000332 0.000184 -0.000254 Ang= 0.05 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) = -1646.91979942 A.U. after 10 cycles NFock= 10 Conv=0.60D-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 -0.000003727 0.000000712 0.000005355 2 1 -0.000000317 0.000000902 -0.000002564 3 1 -0.000001583 0.000003604 0.000000635 4 1 0.000000882 0.000002168 -0.000001645 5 8 0.000013797 0.000001008 0.000011733 6 15 -0.000036274 -0.000008748 0.000014944 7 7 0.000007345 -0.000001539 -0.000009525 8 8 0.000028428 0.000004344 0.000003016 9 8 -0.000010562 0.000015514 -0.000018836 10 6 -0.000000293 -0.000011271 -0.000006788 11 1 0.000002603 0.000001905 0.000001044 12 1 -0.000004055 -0.000001518 0.000001430 13 1 0.000000167 -0.000006512 0.000003348 14 16 0.000038136 0.000021913 -0.000034966 15 6 -0.000035492 0.000001321 -0.000007996 16 8 -0.000020879 -0.000017706 0.000040772 17 8 0.000007715 -0.000003752 0.000004788 18 6 0.000025441 -0.000002878 0.000002933 19 6 0.000010333 -0.000014864 0.000001666 20 6 -0.000005001 -0.000020512 0.000023041 21 6 0.000017126 0.000001886 -0.000046272 22 6 -0.000021921 0.000020620 0.000016654 23 1 -0.000011774 0.000004610 0.000002904 24 1 0.000002758 0.000000734 0.000000458 25 1 0.000011046 -0.000000341 -0.000004241 26 6 -0.000012806 0.000003392 0.000001551 27 6 0.000003176 -0.000003706 0.000004560 28 7 0.000002465 -0.000000663 0.000001300 29 6 -0.000010031 0.000005243 -0.000003432 30 1 -0.000000825 0.000000331 -0.000002741 31 1 -0.000000494 0.000000675 -0.000001259 32 1 -0.000003441 0.000000936 -0.000000027 33 1 0.000003940 -0.000001254 0.000001572 34 1 0.000000951 0.000000420 0.000000674 35 1 0.000001958 0.000001441 -0.000002173 36 1 0.000001207 0.000001583 -0.000001913 ------------------------------------------------------------------- Cartesian Forces: Max 0.000046272 RMS 0.000012657 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000044646 RMS 0.000008748 Search for a local minimum. Step number 37 out of a maximum of 195 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 28 29 30 31 32 33 34 35 36 37 DE= -2.15D-07 DEPred=-1.87D-07 R= 1.14D+00 Trust test= 1.14D+00 RLast= 7.01D-03 DXMaxT set to 1.22D+00 ITU= 0 1 1 1 1 1 1 1 1 1 1 0 -1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 0 0 0 0 0 1 1 0 1 0 Eigenvalues --- 0.00155 0.00278 0.00332 0.00438 0.00538 Eigenvalues --- 0.00665 0.00780 0.00859 0.01219 0.01287 Eigenvalues --- 0.01340 0.01614 0.01670 0.01827 0.02048 Eigenvalues --- 0.02130 0.02347 0.02655 0.03523 0.03772 Eigenvalues --- 0.04606 0.05183 0.05324 0.05801 0.06144 Eigenvalues --- 0.07843 0.08018 0.09038 0.09780 0.09810 Eigenvalues --- 0.09940 0.10175 0.10202 0.10532 0.10850 Eigenvalues --- 0.12224 0.13521 0.13761 0.14210 0.14725 Eigenvalues --- 0.15702 0.15910 0.15945 0.16003 0.16039 Eigenvalues --- 0.16142 0.16181 0.16349 0.16668 0.16779 Eigenvalues --- 0.17930 0.18874 0.19205 0.19831 0.20581 Eigenvalues --- 0.21961 0.22516 0.23038 0.23345 0.23841 Eigenvalues --- 0.24327 0.24628 0.25434 0.27054 0.27675 Eigenvalues --- 0.29683 0.30122 0.30879 0.32197 0.32365 Eigenvalues --- 0.33295 0.33452 0.33586 0.33696 0.33719 Eigenvalues --- 0.33979 0.34069 0.34185 0.34363 0.34751 Eigenvalues --- 0.34817 0.34913 0.34998 0.35706 0.37136 Eigenvalues --- 0.37427 0.37799 0.37970 0.38172 0.41833 Eigenvalues --- 0.42624 0.43000 0.46524 0.48544 0.50860 Eigenvalues --- 0.52746 0.54379 0.57801 0.59265 0.66174 Eigenvalues --- 0.73738 1.04111 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 37 36 35 34 33 32 31 30 29 28 RFO step: Lambda=-1.20358237D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.81937 0.52336 -0.30195 -0.16534 0.10338 RFO-DIIS coefs: 0.06268 -0.01975 -0.02844 -0.00268 0.00938 Iteration 1 RMS(Cart)= 0.00056877 RMS(Int)= 0.00000046 Iteration 2 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000045 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04678 -0.00000 -0.00001 0.00001 -0.00000 2.04678 R2 2.03896 -0.00000 0.00000 -0.00000 -0.00000 2.03896 R3 2.04637 0.00000 -0.00003 0.00002 -0.00000 2.04637 R4 2.68252 0.00001 0.00012 -0.00011 0.00001 2.68253 R5 3.06914 0.00001 0.00010 -0.00005 0.00004 3.06918 R6 3.05230 0.00001 -0.00001 0.00001 -0.00001 3.05230 R7 2.73771 -0.00003 -0.00007 0.00005 -0.00002 2.73770 R8 3.02168 -0.00002 -0.00003 -0.00002 -0.00005 3.02163 R9 2.89004 0.00000 0.00003 0.00001 0.00003 2.89007 R10 2.70616 0.00002 0.00014 -0.00010 0.00004 2.70620 R11 2.03858 0.00000 -0.00002 0.00002 0.00000 2.03858 R12 2.03974 -0.00000 -0.00001 0.00001 -0.00001 2.03974 R13 2.03939 0.00000 -0.00003 0.00004 0.00001 2.03940 R14 3.44179 -0.00001 0.00006 -0.00010 -0.00004 3.44174 R15 2.70664 -0.00004 0.00000 -0.00005 -0.00004 2.70660 R16 2.71537 0.00001 -0.00003 0.00003 0.00000 2.71537 R17 2.57033 0.00001 -0.00001 -0.00000 -0.00002 2.57032 R18 2.62543 0.00000 0.00008 -0.00007 0.00000 2.62543 R19 2.74917 -0.00001 0.00002 -0.00003 -0.00001 2.74916 R20 2.03246 -0.00000 0.00001 -0.00002 -0.00001 2.03245 R21 2.77116 0.00000 -0.00002 0.00002 -0.00000 2.77116 R22 2.51062 -0.00000 -0.00013 0.00010 -0.00002 2.51059 R23 2.53372 0.00003 0.00013 -0.00010 0.00003 2.53374 R24 2.84637 0.00000 0.00000 0.00000 0.00001 2.84638 R25 2.72276 -0.00003 -0.00002 -0.00003 -0.00005 2.72271 R26 2.02962 0.00000 0.00000 -0.00000 0.00000 2.02962 R27 2.03474 0.00000 0.00001 -0.00000 0.00001 2.03475 R28 2.87613 -0.00000 -0.00003 0.00002 -0.00000 2.87612 R29 2.05556 -0.00000 0.00000 -0.00001 -0.00000 2.05556 R30 2.04498 0.00000 -0.00001 0.00001 0.00000 2.04498 R31 2.87522 0.00000 -0.00002 0.00000 -0.00002 2.87521 R32 2.04015 0.00000 0.00000 -0.00000 0.00000 2.04015 R33 2.04131 -0.00000 -0.00001 0.00001 -0.00000 2.04131 R34 2.76655 0.00000 0.00000 -0.00000 0.00000 2.76655 R35 1.91532 -0.00000 -0.00001 0.00000 -0.00000 1.91531 R36 1.91956 -0.00000 -0.00000 0.00000 -0.00000 1.91956 R37 2.02897 -0.00000 0.00000 -0.00001 -0.00000 2.02897 A1 1.91578 -0.00000 -0.00008 0.00008 -0.00000 1.91578 A2 1.91038 -0.00000 0.00008 -0.00008 0.00000 1.91038 A3 1.86774 0.00000 -0.00004 0.00005 0.00001 1.86775 A4 1.91001 -0.00000 -0.00000 0.00000 -0.00000 1.91001 A5 1.92729 0.00001 0.00001 0.00001 0.00002 1.92731 A6 1.93221 -0.00000 0.00003 -0.00005 -0.00002 1.93219 A7 2.04003 0.00001 -0.00005 0.00003 -0.00002 2.04001 A8 1.83645 -0.00001 0.00014 -0.00006 0.00008 1.83653 A9 1.96678 0.00002 -0.00003 0.00006 0.00002 1.96681 A10 1.66883 -0.00000 0.00011 -0.00012 -0.00000 1.66883 A11 2.02768 -0.00000 -0.00003 -0.00001 -0.00004 2.02764 A12 1.91340 0.00001 -0.00020 0.00015 -0.00004 1.91335 A13 2.01090 -0.00001 0.00004 -0.00004 -0.00000 2.01090 A14 2.27767 0.00002 0.00008 -0.00005 0.00004 2.27771 A15 2.08087 0.00001 -0.00012 0.00013 0.00001 2.08087 A16 1.91790 -0.00000 0.00002 -0.00007 -0.00004 1.91786 A17 1.85710 -0.00000 0.00001 -0.00003 -0.00003 1.85708 A18 1.91393 0.00001 -0.00004 0.00009 0.00005 1.91398 A19 1.91721 0.00000 -0.00002 0.00005 0.00003 1.91724 A20 1.93529 0.00000 0.00000 0.00002 0.00003 1.93531 A21 1.92085 -0.00001 0.00003 -0.00007 -0.00004 1.92081 A22 1.81084 -0.00004 0.00001 -0.00004 -0.00003 1.81081 A23 1.96236 -0.00000 0.00001 -0.00004 -0.00003 1.96232 A24 2.02085 0.00002 -0.00006 0.00007 0.00002 2.02087 A25 1.77621 -0.00001 -0.00016 0.00012 -0.00004 1.77617 A26 1.77481 0.00001 0.00010 -0.00008 0.00003 1.77483 A27 2.06561 0.00001 0.00007 -0.00003 0.00004 2.06565 A28 2.09086 0.00000 -0.00002 0.00002 0.00000 2.09086 A29 2.12612 -0.00001 -0.00002 -0.00001 -0.00003 2.12609 A30 2.06461 0.00001 0.00004 -0.00001 0.00003 2.06464 A31 2.09597 -0.00000 -0.00001 -0.00000 -0.00001 2.09596 A32 2.10028 0.00000 0.00010 -0.00007 0.00003 2.10031 A33 2.08570 -0.00000 -0.00010 0.00007 -0.00002 2.08568 A34 2.09539 -0.00001 -0.00001 -0.00001 -0.00002 2.09538 A35 2.04668 0.00001 0.00001 0.00002 0.00003 2.04671 A36 2.13849 -0.00000 -0.00001 -0.00001 -0.00002 2.13847 A37 2.05922 0.00000 0.00003 -0.00001 0.00002 2.05924 A38 2.04031 0.00000 0.00005 -0.00001 0.00004 2.04035 A39 2.18360 -0.00001 -0.00008 0.00002 -0.00006 2.18354 A40 2.09462 -0.00000 -0.00003 0.00002 -0.00001 2.09461 A41 2.11897 0.00000 0.00001 -0.00002 -0.00001 2.11896 A42 2.06944 0.00000 0.00002 0.00000 0.00002 2.06946 A43 2.15258 -0.00000 -0.00002 0.00001 -0.00001 2.15257 A44 2.04664 -0.00000 -0.00012 0.00009 -0.00004 2.04661 A45 2.08396 0.00000 0.00015 -0.00009 0.00005 2.08401 A46 1.92923 0.00000 0.00003 -0.00000 0.00003 1.92926 A47 1.91581 -0.00000 0.00001 -0.00002 -0.00001 1.91580 A48 1.93635 -0.00000 -0.00003 0.00001 -0.00002 1.93633 A49 1.92276 -0.00000 -0.00002 0.00001 -0.00001 1.92275 A50 1.89206 0.00000 0.00001 0.00000 0.00001 1.89207 A51 1.86656 0.00000 -0.00001 0.00000 -0.00001 1.86656 A52 1.90707 -0.00000 -0.00004 0.00002 -0.00002 1.90706 A53 1.96857 0.00000 -0.00005 0.00005 -0.00000 1.96857 A54 1.95671 -0.00000 0.00003 -0.00003 -0.00000 1.95671 A55 1.86206 0.00000 0.00006 -0.00004 0.00002 1.86208 A56 1.84776 0.00000 0.00002 -0.00001 0.00001 1.84777 A57 1.91526 -0.00000 -0.00001 0.00001 -0.00000 1.91526 A58 1.99842 -0.00000 0.00001 -0.00005 -0.00003 1.99839 A59 1.90755 0.00000 0.00003 -0.00001 0.00002 1.90757 A60 1.91437 0.00000 -0.00003 0.00003 -0.00000 1.91437 A61 1.90157 -0.00000 0.00000 0.00001 0.00001 1.90158 A62 1.89976 0.00000 -0.00003 0.00004 0.00001 1.89976 A63 1.83503 -0.00000 0.00001 -0.00001 0.00000 1.83504 A64 2.11647 0.00000 -0.00001 0.00001 0.00000 2.11647 A65 2.16837 -0.00000 -0.00002 0.00002 0.00000 2.16837 A66 1.99821 -0.00000 0.00002 -0.00002 0.00000 1.99821 D1 3.10319 0.00000 0.00019 0.00012 0.00030 3.10349 D2 1.01876 0.00000 0.00030 -0.00001 0.00029 1.01905 D3 -1.09932 -0.00000 0.00027 0.00002 0.00030 -1.09902 D4 1.52415 -0.00001 0.00009 -0.00023 -0.00014 1.52401 D5 -0.70181 -0.00001 0.00005 -0.00022 -0.00017 -0.70198 D6 -2.80212 0.00000 -0.00005 -0.00012 -0.00017 -2.80229 D7 1.38332 -0.00003 -0.00033 -0.00020 -0.00053 1.38279 D8 -2.71134 -0.00001 -0.00029 -0.00018 -0.00046 -2.71181 D9 -0.39367 -0.00002 -0.00045 -0.00009 -0.00055 -0.39422 D10 2.88966 0.00000 0.00019 -0.00007 0.00011 2.88977 D11 -1.50209 -0.00000 0.00034 -0.00015 0.00019 -1.50191 D12 0.82422 -0.00001 0.00014 -0.00005 0.00009 0.82431 D13 -1.08258 -0.00001 0.00029 -0.00002 0.00027 -1.08231 D14 -2.98782 0.00002 0.00046 -0.00012 0.00034 -2.98748 D15 0.84568 -0.00001 0.00040 -0.00011 0.00029 0.84597 D16 1.23572 0.00000 0.00016 0.00009 0.00025 1.23597 D17 -2.97273 0.00000 0.00015 0.00010 0.00025 -2.97249 D18 -0.89580 -0.00000 0.00016 0.00005 0.00021 -0.89558 D19 1.21814 0.00002 0.00023 0.00012 0.00035 1.21848 D20 -1.86167 0.00001 0.00016 0.00002 0.00017 -1.86150 D21 -3.02488 -0.00001 0.00018 0.00010 0.00029 -3.02459 D22 0.17850 -0.00001 0.00012 -0.00000 0.00011 0.17862 D23 -0.88549 0.00000 0.00024 0.00009 0.00033 -0.88517 D24 2.31788 -0.00000 0.00017 -0.00002 0.00015 2.31804 D25 -3.00220 0.00000 -0.00001 -0.00011 -0.00011 -3.00231 D26 0.08580 -0.00001 -0.00013 -0.00005 -0.00018 0.08563 D27 0.07978 0.00000 0.00006 -0.00001 0.00005 0.07983 D28 -3.11541 -0.00000 -0.00006 0.00005 -0.00001 -3.11542 D29 3.06675 0.00000 -0.00005 0.00009 0.00004 3.06678 D30 -0.07272 -0.00000 -0.00004 -0.00006 -0.00010 -0.07282 D31 -0.01396 -0.00000 -0.00012 -0.00001 -0.00013 -0.01409 D32 3.12976 -0.00001 -0.00010 -0.00016 -0.00027 3.12949 D33 -0.09902 -0.00000 0.00012 0.00004 0.00016 -0.09886 D34 2.96679 -0.00000 -0.00000 0.00007 0.00007 2.96686 D35 3.09572 0.00001 0.00023 -0.00001 0.00022 3.09594 D36 -0.12166 0.00000 0.00011 0.00002 0.00013 -0.12153 D37 0.04764 -0.00000 -0.00024 -0.00006 -0.00029 0.04735 D38 -3.08315 -0.00000 -0.00029 0.00004 -0.00024 -3.08339 D39 -3.01405 -0.00000 -0.00011 -0.00009 -0.00020 -3.01425 D40 0.13835 -0.00000 -0.00016 0.00001 -0.00015 0.13820 D41 -3.06647 0.00000 0.00008 -0.00010 -0.00002 -3.06649 D42 0.05618 0.00000 -0.00004 0.00010 0.00006 0.05624 D43 -0.00268 -0.00000 -0.00005 -0.00006 -0.00011 -0.00279 D44 3.11997 0.00000 -0.00017 0.00014 -0.00003 3.11995 D45 0.01729 0.00001 0.00018 0.00004 0.00022 0.01750 D46 3.13936 0.00000 0.00007 0.00015 0.00022 3.13958 D47 -3.13609 0.00001 0.00023 -0.00007 0.00016 -3.13593 D48 -0.01402 0.00000 0.00013 0.00004 0.00017 -0.01385 D49 -0.63205 0.00000 0.00020 0.00002 0.00022 -0.63183 D50 1.49243 0.00000 0.00020 0.00002 0.00022 1.49265 D51 -2.73158 0.00000 0.00019 0.00001 0.00020 -2.73138 D52 2.52121 0.00000 0.00015 0.00013 0.00028 2.52149 D53 -1.63750 0.00000 0.00015 0.00013 0.00028 -1.63722 D54 0.42168 0.00000 0.00013 0.00012 0.00025 0.42193 D55 -0.03689 -0.00000 -0.00000 -0.00001 -0.00001 -0.03691 D56 3.10253 0.00000 -0.00002 0.00015 0.00013 3.10266 D57 3.12367 -0.00000 0.00010 -0.00011 -0.00001 3.12365 D58 -0.02009 0.00001 0.00008 0.00004 0.00013 -0.01996 D59 0.96988 -0.00000 -0.00011 0.00004 -0.00008 0.96980 D60 3.03772 -0.00000 -0.00010 0.00003 -0.00006 3.03766 D61 -1.07293 -0.00000 -0.00013 0.00006 -0.00007 -1.07300 D62 -1.15050 -0.00000 -0.00014 0.00006 -0.00008 -1.15057 D63 0.91735 0.00000 -0.00012 0.00005 -0.00006 0.91729 D64 3.08989 0.00000 -0.00015 0.00008 -0.00007 3.08981 D65 3.09572 -0.00000 -0.00012 0.00005 -0.00007 3.09565 D66 -1.11962 0.00000 -0.00010 0.00004 -0.00006 -1.11968 D67 1.05292 -0.00000 -0.00014 0.00007 -0.00007 1.05285 D68 -0.86289 -0.00000 -0.00010 -0.00007 -0.00017 -0.86306 D69 -3.00140 -0.00000 -0.00013 -0.00003 -0.00017 -3.00157 D70 1.27848 -0.00000 -0.00015 -0.00003 -0.00018 1.27830 D71 -2.99605 -0.00000 -0.00005 -0.00011 -0.00016 -2.99622 D72 1.14862 -0.00000 -0.00009 -0.00008 -0.00017 1.14845 D73 -0.85468 -0.00000 -0.00010 -0.00008 -0.00018 -0.85486 D74 1.24763 -0.00000 -0.00007 -0.00010 -0.00017 1.24746 D75 -0.89088 -0.00000 -0.00011 -0.00006 -0.00017 -0.89105 D76 -2.89418 -0.00000 -0.00012 -0.00006 -0.00019 -2.89437 D77 0.38340 0.00000 0.00019 0.00008 0.00027 0.38367 D78 -2.74098 0.00000 0.00030 -0.00010 0.00019 -2.74079 D79 2.52516 0.00000 0.00024 0.00004 0.00028 2.52544 D80 -0.59923 0.00000 0.00035 -0.00015 0.00020 -0.59902 D81 -1.76586 0.00000 0.00024 0.00005 0.00029 -1.76557 D82 1.39294 0.00000 0.00035 -0.00013 0.00021 1.39315 Item Value Threshold Converged? Maximum Force 0.000045 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.002527 0.001800 NO RMS Displacement 0.000569 0.001200 YES Predicted change in Energy=-4.996523D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.646062 0.950926 0.602699 2 1 0 1.510666 1.504435 1.523794 3 1 0 0.815572 0.277919 0.455982 4 1 0 1.700795 1.642364 -0.228913 5 8 0 2.857650 0.222312 0.730210 6 15 0 3.267806 -0.743430 -0.509524 7 7 0 4.091589 0.201064 -1.528445 8 8 0 2.132159 -1.448450 -1.068151 9 8 0 4.286797 -1.648003 0.327218 10 6 0 4.731169 -2.892938 -0.223662 11 1 0 5.397831 -2.710552 -1.051942 12 1 0 5.259595 -3.404515 0.566352 13 1 0 3.878938 -3.476229 -0.536955 14 16 0 5.544036 0.678121 -1.486548 15 6 0 5.634642 1.655484 0.047614 16 8 0 5.822470 1.669951 -2.481607 17 8 0 6.529260 -0.338963 -1.242428 18 6 0 5.557912 1.030045 1.253000 19 6 0 5.454724 1.812212 2.475291 20 6 0 5.557996 3.274059 2.422720 21 6 0 5.691946 3.852512 1.220559 22 6 0 5.708966 3.042688 0.029009 23 1 0 5.523306 -0.043582 1.306740 24 1 0 5.770467 4.918757 1.118118 25 1 0 5.780666 3.519900 -0.933542 26 6 0 5.518812 4.007804 3.737573 27 6 0 4.561011 3.323700 4.702477 28 7 0 4.963190 1.864712 4.859163 29 6 0 5.178801 1.155469 3.596716 30 1 0 6.517719 4.048146 4.166252 31 1 0 5.192972 5.030563 3.600243 32 1 0 4.581055 3.758643 5.690385 33 1 0 4.253294 1.377145 5.393568 34 1 0 5.077977 0.088571 3.662767 35 1 0 3.547314 3.312242 4.329455 36 1 0 5.807836 1.800918 5.419814 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083107 0.000000 3 H 1.078971 1.768536 0.000000 4 H 1.082894 1.768376 1.764768 0.000000 5 O 1.419536 2.021876 2.061159 2.067553 0.000000 6 P 2.595754 3.503545 2.826448 2.868149 1.624139 7 N 3.329365 4.204297 3.830946 3.079290 2.573826 8 O 2.963956 3.977935 2.652684 3.231644 2.559665 9 O 3.715347 4.367673 3.971795 4.221753 2.388084 10 C 4.997604 5.723822 5.084108 5.454554 3.758289 11 H 5.497275 6.285745 5.674671 5.770037 4.269693 12 H 5.659400 6.250517 5.772508 6.226435 4.353168 13 H 5.087657 5.887480 4.946086 5.571283 4.040786 14 S 4.430979 5.100297 5.127568 4.157152 3.512612 15 C 4.088189 4.382819 5.028706 3.943576 3.198688 16 O 5.241404 5.887468 5.969606 4.697190 4.604518 17 O 5.377167 6.019667 5.992609 5.316667 4.205597 18 C 3.966323 4.083941 4.867311 4.177122 2.866558 19 C 4.330626 4.068866 5.287097 4.629638 3.509684 20 C 4.900270 4.507828 5.944366 4.956973 4.412438 21 C 5.016984 4.805052 6.094367 4.786963 4.631633 22 C 4.605624 4.714481 5.636626 4.253571 4.071388 23 H 4.064203 4.306362 4.794780 4.451094 2.740221 24 H 5.746308 5.474310 6.821054 5.395505 5.539997 25 H 5.104372 5.322922 6.090432 4.546096 4.710220 26 C 5.845522 5.218516 6.841151 5.992126 5.518692 27 C 5.561938 4.766377 6.429449 5.943596 5.319675 28 N 5.473192 4.813981 6.253691 6.048238 4.917217 29 C 4.635323 4.227765 5.447208 5.193172 3.804652 30 H 6.784152 6.206740 7.777865 6.950397 6.311853 31 H 6.181365 5.504961 7.185793 6.191739 6.067132 32 H 6.510146 5.645283 7.327569 6.914667 6.330805 33 H 5.470991 4.744825 6.116044 6.180444 5.002836 34 H 4.678217 4.393813 5.337361 5.381896 3.680710 35 H 4.804090 3.909966 5.627906 5.193924 4.793524 36 H 6.422417 5.807972 7.202906 6.985774 5.760900 6 7 8 9 10 6 P 0.000000 7 N 1.615205 0.000000 8 O 1.448727 2.602332 0.000000 9 O 1.598978 2.626907 2.574750 0.000000 10 C 2.616015 3.418241 3.091045 1.432061 0.000000 11 H 2.949711 3.226582 3.501111 2.065306 1.078772 12 H 3.493724 4.330429 4.034681 2.022092 1.079383 13 H 2.800433 3.814545 2.728606 2.062899 1.079203 14 S 2.855977 1.529359 4.042062 3.206439 3.874028 15 C 3.415714 2.642028 4.811104 3.578812 4.645213 16 O 4.029867 2.462132 5.033952 4.610489 5.206650 17 O 3.367168 2.513100 4.538262 3.034141 3.285392 18 C 3.390618 3.251730 4.823532 3.105600 4.272450 19 C 4.497003 4.525908 5.850413 4.236905 5.472323 20 C 5.475696 5.215875 6.798869 5.498525 6.761570 21 C 5.476525 4.842648 6.783102 5.747014 6.964909 22 C 4.536956 3.621657 5.845308 4.910608 6.020929 23 H 2.979243 3.185584 4.371915 2.250020 3.329932 24 H 6.401007 5.663882 7.652345 6.778579 7.993941 25 H 4.966914 3.771149 6.165567 5.525249 6.536808 26 C 6.758631 6.652758 8.020916 6.718373 7.995749 27 C 6.736385 6.985385 7.872285 6.628417 7.933624 28 N 6.204799 6.657999 7.356957 5.773664 6.965930 29 C 4.911103 5.325430 6.150073 4.398267 5.584377 30 H 7.442044 7.288053 8.766109 7.222279 8.404865 31 H 7.344076 7.130256 8.552198 7.492469 8.810073 32 H 7.773812 8.062720 8.876300 7.621153 8.901799 33 H 6.349372 7.023075 7.364578 5.900894 7.072146 34 H 4.623523 5.285292 5.781164 3.842857 4.910601 35 H 6.319994 6.655123 7.334917 6.416290 7.786954 36 H 6.934155 7.333713 8.134044 6.335862 7.418916 11 12 13 14 15 11 H 0.000000 12 H 1.766231 0.000000 13 H 1.777219 1.768798 0.000000 14 S 3.419556 4.578561 4.575249 0.000000 15 C 4.508589 5.100328 5.455153 1.821291 0.000000 16 O 4.627426 5.946183 5.834566 1.432269 2.536226 17 O 2.634549 3.779066 4.167053 1.436914 2.538183 18 C 4.396641 4.497311 5.131218 2.762095 1.360154 19 C 5.735852 5.558450 6.286839 4.121930 2.439375 20 C 6.922030 6.938191 7.559451 4.692703 2.875202 21 C 6.951588 7.299271 7.751535 4.174573 2.491187 22 C 5.862169 6.485144 6.794527 2.813412 1.389317 23 H 3.562563 3.451607 4.229211 2.885090 2.117693 24 H 7.940678 8.357170 8.763158 4.981822 3.437059 25 H 6.243325 7.104134 7.260831 2.904740 2.111879 26 C 8.251691 8.066369 8.773342 6.195068 4.377513 27 C 8.380083 7.928708 8.611382 6.802165 5.059978 28 N 7.487530 6.803001 7.669377 6.481776 4.862677 29 C 6.050134 5.475682 6.342674 5.118675 3.613023 30 H 8.611835 8.371637 9.257405 6.652764 4.844361 31 H 9.033806 8.964345 9.550320 6.703912 4.920102 32 H 9.379583 8.833287 9.571630 7.869264 6.113443 33 H 7.717761 6.868692 7.672450 7.034959 5.528546 34 H 5.492347 4.671447 5.637656 5.203867 3.979250 35 H 8.286006 7.887185 8.359143 6.689648 5.043407 36 H 7.899689 7.138150 8.188530 7.002007 5.376958 16 17 18 19 20 16 O 0.000000 17 O 2.463910 0.000000 18 C 3.798257 3.007468 0.000000 19 C 4.972555 4.427597 1.454795 0.000000 20 C 5.166771 5.237423 2.530581 1.466433 0.000000 21 C 4.299609 4.933139 2.825833 2.406958 1.340798 22 C 2.863648 3.704726 2.360445 2.750091 2.409601 23 H 4.168605 2.756348 1.075528 2.194125 3.500479 24 H 4.849274 5.813052 3.896851 3.404736 2.110014 25 H 2.412584 3.942921 3.321138 3.826561 3.372612 26 C 6.651012 6.686988 3.878360 2.533394 1.506239 27 C 7.479119 7.254722 4.260698 2.836137 2.488721 28 N 7.393456 6.673692 3.748969 2.434586 2.876857 29 C 6.133923 5.241601 2.377490 1.328548 2.451628 30 H 7.094590 6.964243 4.303161 2.998117 2.135458 31 H 6.977025 7.353159 4.652620 3.419330 2.145952 32 H 8.525561 8.285516 5.299989 3.858591 3.444833 33 H 8.035324 7.222292 4.355090 3.185759 3.758520 34 H 6.388143 5.133220 2.631291 2.126730 3.451880 35 H 7.366411 7.298574 4.326142 3.053888 2.771270 36 H 7.902519 7.034559 4.244885 2.965642 3.348901 21 22 23 24 25 21 C 0.000000 22 C 1.440797 0.000000 23 H 3.900694 3.345464 0.000000 24 H 1.074029 2.170156 4.972069 0.000000 25 H 2.181433 1.076743 4.217049 2.483186 0.000000 26 C 2.527736 3.836803 4.724690 2.784727 4.703820 27 C 3.698974 4.820588 4.878076 4.105437 5.769814 28 N 4.209735 5.027345 4.071243 4.896356 6.079748 29 C 3.630906 4.070774 2.607757 4.544870 5.145484 30 H 3.065498 4.333798 5.089980 3.256910 5.179786 31 H 2.701791 4.119662 5.578192 2.550871 4.814840 32 H 4.606760 5.816868 5.878868 4.864790 6.735909 33 H 5.060747 5.802716 4.509275 5.755371 6.852487 34 H 4.528641 4.725374 2.401384 5.503225 5.778741 35 H 3.815308 4.820709 4.929798 4.223267 5.721024 36 H 4.675062 5.532861 4.516692 5.312899 6.581851 26 27 28 29 30 26 C 0.000000 27 C 1.521979 0.000000 28 N 2.481839 1.521494 0.000000 29 C 2.875980 2.511094 1.463996 0.000000 30 H 1.087754 2.154313 2.768405 3.238001 0.000000 31 H 1.082159 2.127834 3.414718 3.875122 1.743693 32 H 2.180584 1.079602 2.103315 3.393709 2.481423 33 H 3.356222 2.088390 1.013540 2.033318 3.710548 34 H 3.944658 3.437195 2.144578 1.073686 4.243182 35 H 2.172771 1.080212 2.092998 2.801844 3.064554 36 H 2.789949 2.094757 1.015788 2.033709 2.669342 31 32 33 34 35 31 H 0.000000 32 H 2.522086 0.000000 33 H 4.176898 2.422201 0.000000 34 H 4.943726 4.222274 2.310021 0.000000 35 H 2.488487 1.766359 2.318479 3.630353 0.000000 36 H 3.757593 2.326131 1.611481 2.559695 2.929666 36 36 H 0.000000 Stoichiometry C11H16N2O5PS(1+) Framework group C1[X(C11H16N2O5PS)] Deg. of freedom 102 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 0.558108 -1.796989 -2.341118 2 1 0 -0.465592 -2.119000 -2.487637 3 1 0 1.233990 -2.586708 -2.630436 4 1 0 0.750064 -0.919050 -2.945302 5 8 0 0.706287 -1.498821 -0.961183 6 15 0 2.182534 -1.039741 -0.463419 7 7 0 2.225907 0.559843 -0.683270 8 8 0 3.244928 -1.799931 -1.089709 9 8 0 1.933868 -1.362829 1.082709 10 6 0 3.053990 -1.426207 1.972714 11 1 0 3.455390 -0.437068 2.128379 12 1 0 2.680395 -1.821070 2.905226 13 1 0 3.804452 -2.086266 1.565520 14 16 0 1.644538 1.694675 0.161186 15 6 0 -0.149891 1.385013 0.126044 16 8 0 1.734606 2.965036 -0.494150 17 8 0 1.923286 1.632004 1.569409 18 6 0 -0.663896 0.313172 0.787083 19 6 0 -2.065355 -0.041200 0.623500 20 6 0 -2.956244 0.825899 -0.154241 21 6 0 -2.425257 1.906786 -0.743712 22 6 0 -1.015012 2.175058 -0.620680 23 1 0 -0.028262 -0.306608 1.394210 24 1 0 -3.026798 2.578104 -1.327680 25 1 0 -0.592482 3.025735 -1.127822 26 6 0 -4.409031 0.432653 -0.213598 27 6 0 -4.550698 -1.081954 -0.261699 28 7 0 -3.828404 -1.691848 0.930469 29 6 0 -2.461379 -1.205649 1.125759 30 1 0 -4.933646 0.831041 0.652009 31 1 0 -4.886825 0.848592 -1.090967 32 1 0 -5.578139 -1.407996 -0.201691 33 1 0 -3.807916 -2.700154 0.829665 34 1 0 -1.827856 -1.870303 1.682252 35 1 0 -4.083948 -1.506336 -1.138570 36 1 0 -4.361765 -1.520725 1.777858 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4672271 0.2224681 0.1871842 Standard basis: 6-31G(d) (6D, 7F) There are 340 symmetry adapted cartesian basis functions of A symmetry. There are 340 symmetry adapted basis functions of A symmetry. 340 basis functions, 672 primitive gaussians, 340 cartesian basis functions 83 alpha electrons 83 beta electrons nuclear repulsion energy 2098.7315776282 Hartrees. NAtoms= 36 NActive= 36 NUniq= 36 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= 340 RedAO= T EigKep= 3.94D-04 NBF= 340 NBsUse= 340 1.00D-06 EigRej= -1.00D+00 NBFU= 340 Initial guess from the checkpoint file: "gau.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000047 -0.000023 0.000026 Ang= -0.01 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) = -1646.91979947 A.U. after 7 cycles NFock= 7 Conv=0.59D-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 0.000004919 -0.000001670 0.000000597 2 1 -0.000000185 0.000000908 -0.000000870 3 1 -0.000000489 0.000001081 0.000000251 4 1 -0.000002905 0.000004180 -0.000001244 5 8 0.000007792 0.000000365 0.000000647 6 15 -0.000013676 -0.000012276 0.000011625 7 7 0.000008324 0.000006948 -0.000007775 8 8 0.000011000 0.000005039 0.000001720 9 8 -0.000005023 -0.000002305 -0.000010509 10 6 0.000000095 0.000003152 0.000001247 11 1 0.000001267 -0.000001981 0.000000967 12 1 0.000000083 -0.000002157 0.000000951 13 1 -0.000001052 0.000001093 0.000001991 14 16 0.000000780 0.000007400 -0.000006381 15 6 -0.000019331 -0.000006193 -0.000005315 16 8 -0.000004752 -0.000004267 0.000008497 17 8 0.000004673 -0.000001408 0.000001274 18 6 0.000013693 -0.000002011 0.000005874 19 6 -0.000008530 0.000001870 -0.000010524 20 6 0.000003195 -0.000007592 0.000015542 21 6 0.000011161 0.000002111 -0.000026755 22 6 0.000001330 0.000009421 0.000006551 23 1 -0.000004701 0.000000116 -0.000001133 24 1 -0.000004550 0.000000969 -0.000000601 25 1 0.000001328 0.000002663 0.000000170 26 6 -0.000002762 0.000000251 0.000002814 27 6 0.000001873 0.000000948 0.000001649 28 7 0.000000735 -0.000002074 -0.000000363 29 6 -0.000005631 -0.000005994 0.000010894 30 1 -0.000000025 0.000001053 -0.000001159 31 1 -0.000001186 0.000000045 -0.000000210 32 1 -0.000002442 -0.000000162 0.000000230 33 1 0.000002146 -0.000000667 0.000001601 34 1 0.000000853 -0.000000034 0.000001093 35 1 0.000000588 -0.000000068 -0.000002020 36 1 0.000001406 0.000001247 -0.000001325 ------------------------------------------------------------------- Cartesian Forces: Max 0.000026755 RMS 0.000005903 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000029958 RMS 0.000004759 Search for a local minimum. Step number 38 out of a maximum of 195 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 28 29 30 31 32 33 34 35 36 37 38 DE= -5.12D-08 DEPred=-5.00D-08 R= 1.02D+00 Trust test= 1.02D+00 RLast= 1.94D-03 DXMaxT set to 1.22D+00 ITU= 0 0 1 1 1 1 1 1 1 1 1 1 0 -1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 0 0 0 0 0 1 1 0 1 0 Eigenvalues --- 0.00157 0.00277 0.00328 0.00449 0.00491 Eigenvalues --- 0.00588 0.00747 0.00858 0.01225 0.01291 Eigenvalues --- 0.01394 0.01634 0.01666 0.01833 0.02048 Eigenvalues --- 0.02158 0.02401 0.02781 0.03529 0.03774 Eigenvalues --- 0.04613 0.04974 0.05204 0.05799 0.06144 Eigenvalues --- 0.07843 0.08024 0.09044 0.09786 0.09810 Eigenvalues --- 0.09949 0.10152 0.10185 0.10559 0.10908 Eigenvalues --- 0.12225 0.13534 0.14106 0.14630 0.15285 Eigenvalues --- 0.15663 0.15935 0.15969 0.16000 0.16088 Eigenvalues --- 0.16184 0.16305 0.16649 0.16742 0.17115 Eigenvalues --- 0.17952 0.18826 0.19226 0.19827 0.20755 Eigenvalues --- 0.22078 0.22575 0.23104 0.23435 0.23861 Eigenvalues --- 0.24433 0.24597 0.25230 0.27052 0.28230 Eigenvalues --- 0.29762 0.29962 0.30838 0.32328 0.32422 Eigenvalues --- 0.33282 0.33447 0.33587 0.33695 0.33719 Eigenvalues --- 0.33960 0.34043 0.34240 0.34362 0.34793 Eigenvalues --- 0.34828 0.34905 0.34979 0.35692 0.36827 Eigenvalues --- 0.37314 0.37694 0.37968 0.38245 0.41855 Eigenvalues --- 0.42999 0.43172 0.46576 0.48876 0.50919 Eigenvalues --- 0.52790 0.53582 0.58428 0.59340 0.66731 Eigenvalues --- 0.73881 1.03517 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 38 37 36 35 34 33 32 31 30 29 RFO step: Lambda=-4.64484257D-08. 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: 1.79649 -0.73656 0.00407 -0.07893 0.02477 RFO-DIIS coefs: -0.00984 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00083359 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04678 -0.00000 -0.00000 0.00001 0.00000 2.04678 R2 2.03896 -0.00000 -0.00001 0.00000 -0.00000 2.03896 R3 2.04637 0.00000 -0.00000 0.00001 0.00001 2.04638 R4 2.68253 0.00000 0.00004 -0.00004 0.00000 2.68254 R5 3.06918 0.00000 0.00006 -0.00001 0.00005 3.06923 R6 3.05230 0.00001 0.00004 -0.00003 0.00001 3.05230 R7 2.73770 -0.00001 -0.00001 -0.00001 -0.00002 2.73768 R8 3.02163 -0.00000 -0.00008 0.00003 -0.00005 3.02158 R9 2.89007 -0.00001 0.00005 -0.00003 0.00002 2.89009 R10 2.70620 -0.00000 0.00009 -0.00008 0.00000 2.70621 R11 2.03858 -0.00000 -0.00000 0.00000 0.00000 2.03859 R12 2.03974 0.00000 -0.00001 0.00001 0.00000 2.03974 R13 2.03940 -0.00000 -0.00000 0.00000 0.00000 2.03940 R14 3.44174 -0.00001 -0.00000 -0.00004 -0.00004 3.44170 R15 2.70660 -0.00001 -0.00001 -0.00001 -0.00002 2.70658 R16 2.71537 0.00000 -0.00000 0.00001 0.00000 2.71538 R17 2.57032 0.00001 -0.00003 0.00004 0.00000 2.57032 R18 2.62543 0.00001 0.00003 -0.00002 0.00001 2.62544 R19 2.74916 -0.00000 0.00000 -0.00000 -0.00000 2.74916 R20 2.03245 -0.00000 -0.00002 0.00001 -0.00001 2.03244 R21 2.77116 0.00000 -0.00002 0.00002 0.00000 2.77116 R22 2.51059 0.00001 -0.00006 0.00006 -0.00000 2.51059 R23 2.53374 0.00002 0.00003 0.00002 0.00005 2.53379 R24 2.84638 0.00000 0.00001 0.00001 0.00001 2.84639 R25 2.72271 -0.00001 -0.00005 0.00001 -0.00004 2.72267 R26 2.02962 0.00000 -0.00000 0.00000 0.00000 2.02962 R27 2.03475 0.00000 0.00001 -0.00000 0.00001 2.03475 R28 2.87612 0.00000 -0.00001 0.00000 -0.00000 2.87612 R29 2.05556 -0.00000 0.00000 -0.00000 0.00000 2.05556 R30 2.04498 0.00000 -0.00000 0.00000 0.00000 2.04498 R31 2.87521 0.00000 -0.00003 0.00002 -0.00001 2.87520 R32 2.04015 0.00000 0.00000 -0.00000 0.00000 2.04015 R33 2.04131 0.00000 -0.00000 0.00000 -0.00000 2.04131 R34 2.76655 -0.00000 0.00001 -0.00001 -0.00000 2.76655 R35 1.91531 -0.00000 -0.00000 0.00000 -0.00000 1.91531 R36 1.91956 0.00000 -0.00000 -0.00000 -0.00000 1.91956 R37 2.02897 0.00000 -0.00000 0.00000 -0.00000 2.02897 A1 1.91578 -0.00000 -0.00001 -0.00001 -0.00001 1.91576 A2 1.91038 -0.00000 0.00002 -0.00004 -0.00002 1.91037 A3 1.86775 -0.00000 0.00000 -0.00000 -0.00000 1.86775 A4 1.91001 -0.00000 0.00000 -0.00001 -0.00001 1.91000 A5 1.92731 0.00000 0.00000 0.00001 0.00001 1.92732 A6 1.93219 0.00001 -0.00002 0.00006 0.00003 1.93222 A7 2.04001 0.00001 -0.00008 0.00004 -0.00004 2.03997 A8 1.83653 -0.00002 0.00007 -0.00005 0.00002 1.83655 A9 1.96681 0.00001 -0.00003 0.00004 0.00000 1.96681 A10 1.66883 -0.00000 0.00003 -0.00005 -0.00002 1.66881 A11 2.02764 -0.00000 -0.00006 0.00002 -0.00004 2.02760 A12 1.91335 0.00001 -0.00004 0.00006 0.00002 1.91338 A13 2.01090 -0.00000 0.00006 -0.00004 0.00003 2.01093 A14 2.27771 -0.00001 -0.00010 0.00006 -0.00004 2.27767 A15 2.08087 0.00001 -0.00002 0.00004 0.00003 2.08090 A16 1.91786 0.00000 -0.00008 0.00007 -0.00000 1.91786 A17 1.85708 0.00000 -0.00003 0.00002 -0.00001 1.85707 A18 1.91398 -0.00000 0.00001 -0.00003 -0.00001 1.91397 A19 1.91724 -0.00000 0.00003 -0.00001 0.00002 1.91726 A20 1.93531 0.00000 0.00006 -0.00004 0.00002 1.93534 A21 1.92081 -0.00000 -0.00001 -0.00001 -0.00002 1.92079 A22 1.81081 -0.00003 -0.00003 0.00002 -0.00000 1.81081 A23 1.96232 0.00000 -0.00003 0.00001 -0.00002 1.96231 A24 2.02087 0.00001 0.00001 -0.00001 -0.00001 2.02086 A25 1.77617 0.00000 -0.00003 0.00004 0.00001 1.77618 A26 1.77483 0.00001 0.00007 -0.00007 0.00000 1.77484 A27 2.06565 0.00000 0.00002 0.00000 0.00002 2.06567 A28 2.09086 -0.00000 0.00000 -0.00000 -0.00000 2.09086 A29 2.12609 -0.00000 -0.00003 0.00001 -0.00001 2.12608 A30 2.06464 0.00000 0.00003 -0.00001 0.00002 2.06466 A31 2.09596 0.00000 -0.00001 0.00000 -0.00000 2.09596 A32 2.10031 -0.00000 0.00004 -0.00003 0.00001 2.10032 A33 2.08568 0.00000 -0.00004 0.00003 -0.00001 2.08567 A34 2.09538 -0.00000 -0.00002 0.00000 -0.00001 2.09536 A35 2.04671 0.00000 0.00004 -0.00001 0.00003 2.04674 A36 2.13847 -0.00000 -0.00003 0.00002 -0.00000 2.13847 A37 2.05924 0.00000 0.00003 -0.00002 0.00001 2.05925 A38 2.04035 -0.00000 0.00005 -0.00002 0.00003 2.04038 A39 2.18354 -0.00000 -0.00008 0.00004 -0.00004 2.18349 A40 2.09461 -0.00000 -0.00002 0.00001 -0.00000 2.09461 A41 2.11896 0.00000 -0.00001 0.00000 -0.00001 2.11895 A42 2.06946 -0.00000 0.00003 -0.00002 0.00001 2.06947 A43 2.15257 -0.00000 -0.00002 0.00001 -0.00001 2.15256 A44 2.04661 0.00000 -0.00008 0.00007 -0.00001 2.04660 A45 2.08401 -0.00000 0.00009 -0.00008 0.00002 2.08403 A46 1.92926 0.00000 0.00003 -0.00001 0.00002 1.92928 A47 1.91580 -0.00000 -0.00001 0.00001 0.00001 1.91580 A48 1.93633 -0.00000 -0.00003 0.00000 -0.00002 1.93631 A49 1.92275 -0.00000 -0.00002 0.00002 0.00000 1.92275 A50 1.89207 0.00000 0.00002 -0.00002 -0.00000 1.89207 A51 1.86656 0.00000 -0.00000 0.00000 -0.00000 1.86656 A52 1.90706 0.00000 -0.00003 0.00001 -0.00002 1.90703 A53 1.96857 -0.00000 -0.00002 0.00002 0.00000 1.96857 A54 1.95671 -0.00000 0.00002 -0.00002 -0.00000 1.95671 A55 1.86208 -0.00000 0.00003 -0.00000 0.00002 1.86210 A56 1.84777 -0.00000 0.00001 -0.00001 0.00000 1.84777 A57 1.91526 0.00000 -0.00000 0.00000 -0.00000 1.91525 A58 1.99839 0.00000 -0.00002 -0.00001 -0.00004 1.99835 A59 1.90757 0.00000 0.00003 0.00000 0.00003 1.90760 A60 1.91437 -0.00000 -0.00001 -0.00000 -0.00001 1.91436 A61 1.90158 -0.00000 0.00000 0.00002 0.00002 1.90159 A62 1.89976 0.00000 0.00000 -0.00001 -0.00000 1.89976 A63 1.83504 -0.00000 0.00000 0.00000 0.00001 1.83504 A64 2.11647 -0.00000 0.00000 -0.00002 -0.00002 2.11646 A65 2.16837 0.00000 -0.00000 0.00001 0.00001 2.16838 A66 1.99821 -0.00000 -0.00000 0.00001 0.00001 1.99821 D1 3.10349 0.00000 0.00015 0.00004 0.00020 3.10369 D2 1.01905 0.00000 0.00016 0.00005 0.00021 1.01926 D3 -1.09902 -0.00000 0.00017 0.00003 0.00019 -1.09883 D4 1.52401 -0.00001 -0.00011 -0.00019 -0.00030 1.52371 D5 -0.70198 -0.00000 -0.00006 -0.00021 -0.00026 -0.70224 D6 -2.80229 0.00000 -0.00013 -0.00015 -0.00028 -2.80258 D7 1.38279 -0.00001 -0.00062 -0.00018 -0.00080 1.38199 D8 -2.71181 -0.00001 -0.00066 -0.00015 -0.00081 -2.71261 D9 -0.39422 -0.00001 -0.00066 -0.00012 -0.00079 -0.39501 D10 2.88977 0.00001 0.00031 -0.00003 0.00029 2.89006 D11 -1.50191 -0.00001 0.00039 -0.00008 0.00030 -1.50161 D12 0.82431 -0.00001 0.00031 -0.00003 0.00029 0.82459 D13 -1.08231 0.00000 0.00036 0.00011 0.00047 -1.08184 D14 -2.98748 0.00001 0.00042 0.00005 0.00047 -2.98701 D15 0.84597 -0.00001 0.00043 0.00004 0.00047 0.84643 D16 1.23597 0.00000 0.00039 0.00009 0.00048 1.23644 D17 -2.97249 0.00000 0.00037 0.00013 0.00049 -2.97199 D18 -0.89558 -0.00000 0.00035 0.00011 0.00046 -0.89512 D19 1.21848 0.00000 0.00043 -0.00009 0.00034 1.21882 D20 -1.86150 0.00000 0.00038 -0.00011 0.00027 -1.86123 D21 -3.02459 -0.00000 0.00038 -0.00005 0.00032 -3.02427 D22 0.17862 -0.00000 0.00032 -0.00007 0.00025 0.17887 D23 -0.88517 0.00000 0.00041 -0.00006 0.00035 -0.88482 D24 2.31804 0.00000 0.00036 -0.00008 0.00028 2.31831 D25 -3.00231 0.00000 0.00004 0.00000 0.00004 -3.00227 D26 0.08563 -0.00000 -0.00007 0.00001 -0.00006 0.08556 D27 0.07983 0.00000 0.00008 0.00002 0.00011 0.07993 D28 -3.11542 -0.00000 -0.00002 0.00003 0.00001 -3.11542 D29 3.06678 -0.00000 -0.00009 -0.00000 -0.00009 3.06669 D30 -0.07282 -0.00000 -0.00022 0.00023 0.00001 -0.07282 D31 -0.01409 -0.00000 -0.00014 -0.00002 -0.00016 -0.01425 D32 3.12949 -0.00000 -0.00027 0.00020 -0.00006 3.12943 D33 -0.09886 -0.00000 0.00010 -0.00008 0.00002 -0.09884 D34 2.96686 -0.00000 0.00004 0.00014 0.00019 2.96704 D35 3.09594 0.00000 0.00021 -0.00009 0.00012 3.09606 D36 -0.12153 0.00000 0.00015 0.00014 0.00029 -0.12124 D37 0.04735 0.00000 -0.00024 0.00014 -0.00010 0.04725 D38 -3.08339 -0.00000 -0.00022 0.00007 -0.00015 -3.08354 D39 -3.01425 -0.00000 -0.00018 -0.00010 -0.00027 -3.01453 D40 0.13820 -0.00000 -0.00016 -0.00016 -0.00032 0.13788 D41 -3.06649 -0.00000 -0.00005 -0.00003 -0.00008 -3.06657 D42 0.05624 0.00000 0.00001 -0.00005 -0.00004 0.05620 D43 -0.00279 0.00000 -0.00011 0.00020 0.00009 -0.00269 D44 3.11995 0.00000 -0.00005 0.00018 0.00013 3.12007 D45 0.01750 0.00000 0.00019 -0.00014 0.00005 0.01755 D46 3.13958 -0.00000 0.00016 -0.00026 -0.00010 3.13948 D47 -3.13593 0.00000 0.00017 -0.00007 0.00010 -3.13582 D48 -0.01385 -0.00000 0.00014 -0.00019 -0.00005 -0.01390 D49 -0.63183 0.00000 0.00023 0.00004 0.00027 -0.63156 D50 1.49265 0.00000 0.00023 0.00006 0.00029 1.49294 D51 -2.73138 0.00000 0.00021 0.00007 0.00028 -2.73110 D52 2.52149 0.00000 0.00025 -0.00003 0.00022 2.52171 D53 -1.63722 0.00000 0.00025 -0.00001 0.00024 -1.63698 D54 0.42193 0.00000 0.00023 -0.00000 0.00022 0.42216 D55 -0.03691 -0.00000 -0.00000 0.00009 0.00008 -0.03682 D56 3.10266 -0.00000 0.00013 -0.00015 -0.00002 3.10265 D57 3.12365 0.00000 0.00002 0.00021 0.00023 3.12388 D58 -0.01996 0.00000 0.00015 -0.00002 0.00013 -0.01983 D59 0.96980 0.00000 -0.00009 0.00007 -0.00003 0.96977 D60 3.03766 0.00000 -0.00009 0.00008 -0.00001 3.03765 D61 -1.07300 0.00000 -0.00010 0.00009 -0.00001 -1.07301 D62 -1.15057 0.00000 -0.00010 0.00005 -0.00005 -1.15062 D63 0.91729 0.00000 -0.00010 0.00006 -0.00003 0.91725 D64 3.08981 0.00000 -0.00010 0.00007 -0.00003 3.08978 D65 3.09565 0.00000 -0.00009 0.00005 -0.00004 3.09560 D66 -1.11968 0.00000 -0.00009 0.00006 -0.00003 -1.11971 D67 1.05285 0.00000 -0.00010 0.00007 -0.00003 1.05282 D68 -0.86306 -0.00000 -0.00016 -0.00004 -0.00020 -0.86326 D69 -3.00157 -0.00000 -0.00017 -0.00005 -0.00022 -3.00179 D70 1.27830 -0.00000 -0.00018 -0.00005 -0.00024 1.27806 D71 -2.99622 -0.00000 -0.00014 -0.00006 -0.00020 -2.99642 D72 1.14845 -0.00000 -0.00014 -0.00008 -0.00022 1.14823 D73 -0.85486 -0.00000 -0.00016 -0.00008 -0.00024 -0.85510 D74 1.24746 -0.00000 -0.00015 -0.00006 -0.00021 1.24725 D75 -0.89105 -0.00000 -0.00016 -0.00007 -0.00023 -0.89128 D76 -2.89437 -0.00000 -0.00017 -0.00008 -0.00025 -2.89462 D77 0.38367 0.00000 0.00028 -0.00010 0.00017 0.38385 D78 -2.74079 -0.00000 0.00023 -0.00009 0.00014 -2.74065 D79 2.52544 0.00000 0.00029 -0.00010 0.00020 2.52564 D80 -0.59902 0.00000 0.00024 -0.00008 0.00017 -0.59886 D81 -1.76557 0.00000 0.00030 -0.00009 0.00021 -1.76536 D82 1.39315 0.00000 0.00025 -0.00007 0.00018 1.39333 Item Value Threshold Converged? Maximum Force 0.000030 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.003233 0.001800 NO RMS Displacement 0.000834 0.001200 YES Predicted change in Energy=-2.304892D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.647299 0.952063 0.602905 2 1 0 1.512376 1.505841 1.523910 3 1 0 0.816349 0.279571 0.456436 4 1 0 1.702341 1.643319 -0.228845 5 8 0 2.858435 0.222693 0.730407 6 15 0 3.267912 -0.743344 -0.509356 7 7 0 4.091853 0.200701 -1.528572 8 8 0 2.131851 -1.447903 -1.067689 9 8 0 4.286677 -1.648247 0.327255 10 6 0 4.730711 -2.893267 -0.223714 11 1 0 5.397772 -2.711000 -1.051701 12 1 0 5.258589 -3.405244 0.566408 13 1 0 3.878332 -3.476113 -0.537435 14 16 0 5.544270 0.677877 -1.486532 15 6 0 5.634616 1.655319 0.047570 16 8 0 5.822717 1.669664 -2.481615 17 8 0 6.529538 -0.339126 -1.242240 18 6 0 5.558191 1.029894 1.252984 19 6 0 5.454748 1.812070 2.475247 20 6 0 5.557409 3.273959 2.422587 21 6 0 5.691168 3.852415 1.220377 22 6 0 5.708515 3.042548 0.028887 23 1 0 5.523924 -0.043736 1.306770 24 1 0 5.769150 4.918696 1.117887 25 1 0 5.780039 3.519725 -0.933697 26 6 0 5.517804 4.007825 3.737369 27 6 0 4.560504 3.323216 4.702407 28 7 0 4.963643 1.864510 4.859194 29 6 0 5.179356 1.155268 3.596767 30 1 0 6.516705 4.048888 4.165993 31 1 0 5.191279 5.030350 3.599921 32 1 0 4.580327 3.758284 5.690265 33 1 0 4.254221 1.376552 5.393870 34 1 0 5.079091 0.088325 3.662927 35 1 0 3.546791 3.311066 4.329449 36 1 0 5.808497 1.801342 5.419603 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083109 0.000000 3 H 1.078970 1.768529 0.000000 4 H 1.082900 1.768371 1.764767 0.000000 5 O 1.419538 2.021878 2.061167 2.067582 0.000000 6 P 2.595750 3.503557 2.826529 2.868076 1.624164 7 N 3.329202 4.204134 3.830849 3.078994 2.573867 8 O 2.964037 3.978033 2.652861 3.231686 2.559681 9 O 3.715362 4.367723 3.971944 4.221664 2.388059 10 C 4.997729 5.723987 5.084459 5.454508 3.758320 11 H 5.497436 6.285843 5.675158 5.770043 4.269742 12 H 5.659406 6.250574 5.772646 6.226340 4.353109 13 H 5.087891 5.887849 4.946583 5.571243 4.040888 14 S 4.430272 5.099456 5.127086 4.156233 3.512225 15 C 4.086766 4.381185 5.027479 3.941996 3.197791 16 O 5.240547 5.886434 5.968938 4.696080 4.604105 17 O 5.376615 6.018921 5.992396 5.315909 4.205232 18 C 3.965317 4.082713 4.866471 4.176085 2.865894 19 C 4.329197 4.067077 5.285725 4.628299 3.508765 20 C 4.898102 4.505125 5.942202 4.954859 4.411141 21 C 5.014597 4.802170 6.092017 4.784463 4.630262 22 C 4.603597 4.712128 5.634726 4.251318 4.070218 23 H 4.063898 4.305910 4.794669 4.450704 2.740075 24 H 5.743608 5.471065 6.818301 5.392654 5.538488 25 H 5.102310 5.320574 6.088455 4.543714 4.709080 26 C 5.843231 5.215627 6.838719 5.989949 5.517362 27 C 5.560130 4.764113 6.427343 5.942087 5.318559 28 N 5.472358 4.812900 6.252708 6.047575 4.916742 29 C 4.634645 4.226864 5.446499 5.192604 3.804260 30 H 6.782112 6.204111 7.775771 6.948342 6.310782 31 H 6.178537 5.501482 7.182716 6.189031 6.065463 32 H 6.508361 5.643078 7.325431 6.913157 6.329732 33 H 5.470793 4.744578 6.115601 6.180467 5.002749 34 H 4.678352 4.393883 5.337521 5.382039 3.680903 35 H 4.802093 3.907522 5.625434 5.192439 4.792180 36 H 6.421637 5.806926 7.202107 6.985016 5.760517 6 7 8 9 10 6 P 0.000000 7 N 1.615209 0.000000 8 O 1.448715 2.602291 0.000000 9 O 1.598952 2.626910 2.574739 0.000000 10 C 2.616016 3.418103 3.091188 1.432064 0.000000 11 H 2.949934 3.226582 3.501701 2.065307 1.078774 12 H 3.493676 4.330479 4.034594 2.022089 1.079383 13 H 2.800255 3.814040 2.728553 2.062893 1.079203 14 S 2.855967 1.529372 4.042150 3.206590 3.874230 15 C 3.415411 2.642017 4.810733 3.578927 4.645457 16 O 4.029819 2.462120 5.033976 4.610608 5.206816 17 O 3.367301 2.513107 4.538669 3.034393 3.285850 18 C 3.390515 3.251886 4.823361 3.105828 4.272769 19 C 4.496693 4.525987 5.849912 4.236987 5.472551 20 C 5.475108 5.215787 6.797975 5.498481 6.761732 21 C 5.475869 4.842473 6.782135 5.746960 6.965063 22 C 4.536434 3.621515 5.844585 4.910623 6.021114 23 H 2.979489 3.185866 4.372174 2.250486 3.330374 24 H 6.400219 5.663616 7.651162 6.778464 7.994061 25 H 4.966347 3.770910 6.164784 5.525221 6.536943 26 C 6.757979 6.652643 8.019865 6.718311 7.995921 27 C 6.735739 6.985330 7.871210 6.628151 7.933493 28 N 6.204655 6.658216 7.356568 5.773754 6.966108 29 C 4.911068 5.325689 6.149874 4.398442 5.584622 30 H 7.441709 7.288108 8.765449 7.222624 8.405523 31 H 7.343094 7.129915 8.550699 7.492150 8.809995 32 H 7.773184 8.062668 8.875211 7.620938 8.901736 33 H 6.349396 7.023474 7.364357 5.900937 7.072174 34 H 4.623850 5.285729 5.781432 3.843217 4.910931 35 H 6.319023 6.654914 7.333413 6.415589 7.786316 36 H 6.934158 7.333897 8.133897 6.336215 7.419434 11 12 13 14 15 11 H 0.000000 12 H 1.766245 0.000000 13 H 1.777234 1.768785 0.000000 14 S 3.419800 4.579088 4.575125 0.000000 15 C 4.508796 5.100969 5.455122 1.821270 0.000000 16 O 4.627684 5.946711 5.834337 1.432258 2.536211 17 O 2.634955 3.779894 4.167293 1.436916 2.538170 18 C 4.396771 4.497954 5.131435 2.762075 1.360154 19 C 5.735919 5.559002 6.286988 4.121905 2.439373 20 C 6.922131 6.938764 7.559398 4.692657 2.875180 21 C 6.951751 7.299891 7.751361 4.174521 2.491165 22 C 5.862385 6.485783 6.794353 2.813386 1.389322 23 H 3.562667 3.452285 4.229689 2.885078 2.117694 24 H 7.940862 8.357797 8.762882 4.981778 3.437049 25 H 6.243556 7.104746 7.260527 2.904705 2.111881 26 C 8.251800 8.066955 8.773320 6.195029 4.377504 27 C 8.379889 7.928807 8.611166 6.802101 5.059951 28 N 7.487486 6.803331 7.669666 6.481780 4.862684 29 C 6.050123 5.476096 6.343027 5.118691 3.613048 30 H 8.612342 8.372810 9.257909 6.652848 4.844446 31 H 9.033754 8.964707 9.549945 6.703776 4.920018 32 H 9.379443 8.833464 9.571497 7.869213 6.113427 33 H 7.717588 6.868676 7.672681 7.035076 5.528663 34 H 5.492312 4.671795 5.638269 5.203930 3.979307 35 H 8.285420 7.886669 8.358366 6.689487 5.043312 36 H 7.899854 7.138938 8.189223 7.001906 5.376829 16 17 18 19 20 16 O 0.000000 17 O 2.463916 0.000000 18 C 3.798225 3.007304 0.000000 19 C 4.972541 4.427474 1.454794 0.000000 20 C 5.166754 5.237402 2.530573 1.466435 0.000000 21 C 4.299587 4.933190 2.825840 2.406990 1.340825 22 C 2.863647 3.704803 2.360464 2.750119 2.409603 23 H 4.168558 2.756078 1.075523 2.194115 3.500468 24 H 4.849277 5.813181 3.896862 3.404761 2.110032 25 H 2.412591 3.943054 3.321152 3.826591 3.372627 26 C 6.650994 6.687009 3.878385 2.533430 1.506246 27 C 7.479144 7.254562 4.260660 2.836103 2.488740 28 N 7.393474 6.673496 3.748976 2.434572 2.876831 29 C 6.133942 5.241393 2.377510 1.328547 2.451627 30 H 7.094576 6.964468 4.303335 2.998288 2.135469 31 H 6.976962 7.353144 4.652567 3.419303 2.145943 32 H 8.525579 8.285398 5.299981 3.858588 3.444848 33 H 8.035506 7.222089 4.355163 3.185797 3.758587 34 H 6.388193 5.132950 2.631333 2.126735 3.451883 35 H 7.366453 7.298246 4.325981 3.053744 2.771296 36 H 7.902328 7.034320 4.244820 2.965549 3.348693 21 22 23 24 25 21 C 0.000000 22 C 1.440776 0.000000 23 H 3.900696 3.345477 0.000000 24 H 1.074030 2.170144 4.972077 0.000000 25 H 2.181426 1.076746 4.217054 2.483191 0.000000 26 C 2.527737 3.836791 4.724722 2.784698 4.703814 27 C 3.699052 4.820633 4.878002 4.105505 5.769884 28 N 4.209756 5.027373 4.071246 4.896353 6.079789 29 C 3.630948 4.070824 2.607763 4.544897 5.145540 30 H 3.065415 4.333767 5.090221 3.256740 5.179723 31 H 2.701786 4.119608 5.578131 2.550861 4.814802 32 H 4.606813 5.816897 5.878841 4.864823 6.735956 33 H 5.060904 5.802892 4.509296 5.755504 6.852694 34 H 4.528693 4.725448 2.401415 5.503262 5.778823 35 H 3.815460 4.820787 4.929538 4.223445 5.721158 36 H 4.674843 5.532667 4.516713 5.312645 6.581646 26 27 28 29 30 26 C 0.000000 27 C 1.521977 0.000000 28 N 2.481810 1.521488 0.000000 29 C 2.876003 2.511058 1.463994 0.000000 30 H 1.087754 2.154313 2.768399 3.238141 0.000000 31 H 1.082159 2.127830 3.414693 3.875101 1.743691 32 H 2.180583 1.079602 2.103328 3.393709 2.481415 33 H 3.356223 2.088404 1.013539 2.033327 3.710512 34 H 3.944679 3.437146 2.144579 1.073685 4.243333 35 H 2.172769 1.080212 2.092993 2.801705 3.064554 36 H 2.789799 2.094744 1.015788 2.033706 2.669187 31 32 33 34 35 31 H 0.000000 32 H 2.522094 0.000000 33 H 4.176909 2.422156 0.000000 34 H 4.943700 4.222259 2.310001 0.000000 35 H 2.488471 1.766358 2.318576 3.630187 0.000000 36 H 3.757484 2.326216 1.611484 2.559760 2.929677 36 36 H 0.000000 Stoichiometry C11H16N2O5PS(1+) Framework group C1[X(C11H16N2O5PS)] Deg. of freedom 102 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 0.556590 -1.795314 -2.341250 2 1 0 -0.467345 -2.116680 -2.487559 3 1 0 1.231916 -2.585218 -2.631361 4 1 0 0.748763 -0.917101 -2.944974 5 8 0 0.705491 -1.498121 -0.961180 6 15 0 2.182164 -1.039888 -0.463816 7 7 0 2.226194 0.559767 -0.683058 8 8 0 3.243967 -1.800267 -1.090851 9 8 0 1.933946 -1.363498 1.082248 10 6 0 3.054322 -1.427400 1.971901 11 1 0 3.455642 -0.438325 2.128189 12 1 0 2.681028 -1.823020 2.904212 13 1 0 3.804739 -2.087080 1.564008 14 16 0 1.644865 1.694462 0.161633 15 6 0 -0.149564 1.384943 0.126334 16 8 0 1.735074 2.964944 -0.493427 17 8 0 1.923547 1.631443 1.569857 18 6 0 -0.663724 0.313214 0.787437 19 6 0 -2.065182 -0.041089 0.623704 20 6 0 -2.955889 0.825970 -0.154296 21 6 0 -2.424753 1.906821 -0.743760 22 6 0 -1.014540 2.175040 -0.620512 23 1 0 -0.028201 -0.306584 1.394653 24 1 0 -3.026156 2.578043 -1.327982 25 1 0 -0.591871 3.025657 -1.127645 26 6 0 -4.408678 0.432759 -0.214009 27 6 0 -4.550411 -1.081854 -0.261692 28 7 0 -3.828502 -1.691387 0.930885 29 6 0 -2.461431 -1.205345 1.126230 30 1 0 -4.933571 0.831446 0.651292 31 1 0 -4.886146 0.848451 -1.091672 32 1 0 -5.577889 -1.407823 -0.201909 33 1 0 -3.808192 -2.699742 0.830543 34 1 0 -1.828091 -1.869926 1.683015 35 1 0 -4.083408 -1.506528 -1.138286 36 1 0 -4.362005 -1.519769 1.778084 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4672572 0.2224841 0.1872069 Standard basis: 6-31G(d) (6D, 7F) There are 340 symmetry adapted cartesian basis functions of A symmetry. There are 340 symmetry adapted basis functions of A symmetry. 340 basis functions, 672 primitive gaussians, 340 cartesian basis functions 83 alpha electrons 83 beta electrons nuclear repulsion energy 2098.7811998029 Hartrees. NAtoms= 36 NActive= 36 NUniq= 36 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= 340 RedAO= T EigKep= 3.94D-04 NBF= 340 NBsUse= 340 1.00D-06 EigRej= -1.00D+00 NBFU= 340 Initial guess from the checkpoint file: "gau.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 -0.000115 -0.000042 0.000066 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) = -1646.91979950 A.U. after 7 cycles NFock= 7 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 0.000007640 -0.000002633 0.000001529 2 1 -0.000000707 0.000000909 0.000000905 3 1 -0.000000028 -0.000000715 -0.000000552 4 1 -0.000000251 0.000000141 -0.000000453 5 8 -0.000005704 0.000002314 -0.000003675 6 15 0.000004545 -0.000000208 0.000003543 7 7 0.000001126 0.000006803 -0.000000519 8 8 -0.000003220 -0.000001391 -0.000001654 9 8 0.000002866 -0.000003964 -0.000004685 10 6 -0.000003247 0.000006478 0.000007045 11 1 0.000000010 -0.000000215 -0.000000142 12 1 0.000001186 -0.000002322 -0.000000232 13 1 0.000000519 -0.000001000 -0.000000898 14 16 -0.000007761 -0.000002778 0.000004546 15 6 0.000000761 0.000001237 -0.000003205 16 8 0.000001563 0.000002166 -0.000004938 17 8 0.000003467 -0.000002265 0.000000523 18 6 -0.000002988 0.000001234 0.000003155 19 6 0.000006515 0.000006121 -0.000009857 20 6 -0.000002109 0.000009091 -0.000008357 21 6 0.000000448 -0.000004075 0.000008681 22 6 -0.000006610 -0.000007104 -0.000002977 23 1 0.000000992 -0.000002312 -0.000002357 24 1 0.000002181 -0.000000234 0.000000254 25 1 0.000002945 0.000002448 0.000002624 26 6 -0.000000543 -0.000001266 0.000000529 27 6 0.000000545 0.000002240 -0.000000128 28 7 0.000003560 -0.000001900 0.000001102 29 6 -0.000006097 -0.000006723 0.000009677 30 1 -0.000000001 0.000000758 -0.000000583 31 1 -0.000000239 0.000000601 0.000000164 32 1 -0.000000978 -0.000001814 0.000000722 33 1 0.000000250 0.000000099 0.000000872 34 1 -0.000001110 0.000000235 0.000000280 35 1 -0.000000031 -0.000000497 -0.000001480 36 1 0.000000503 0.000000542 0.000000538 ------------------------------------------------------------------- Cartesian Forces: Max 0.000009857 RMS 0.000003504 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000012677 RMS 0.000002193 Search for a local minimum. Step number 39 out of a maximum of 195 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 28 29 30 31 32 33 34 35 36 37 38 39 DE= -2.13D-08 DEPred=-2.30D-08 R= 9.25D-01 Trust test= 9.25D-01 RLast= 2.46D-03 DXMaxT set to 1.22D+00 ITU= 0 0 0 1 1 1 1 1 1 1 1 1 1 0 -1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 0 0 0 0 0 1 1 0 1 0 Eigenvalues --- 0.00154 0.00278 0.00332 0.00412 0.00456 Eigenvalues --- 0.00597 0.00740 0.00870 0.01233 0.01273 Eigenvalues --- 0.01407 0.01620 0.01672 0.01852 0.02113 Eigenvalues --- 0.02188 0.02427 0.02809 0.03547 0.03771 Eigenvalues --- 0.04612 0.05013 0.05202 0.05799 0.06146 Eigenvalues --- 0.07852 0.08031 0.09042 0.09790 0.09824 Eigenvalues --- 0.09954 0.10182 0.10195 0.10569 0.10904 Eigenvalues --- 0.12222 0.13523 0.14131 0.14656 0.15321 Eigenvalues --- 0.15641 0.15921 0.15958 0.16001 0.16083 Eigenvalues --- 0.16198 0.16297 0.16649 0.16843 0.17254 Eigenvalues --- 0.18016 0.18847 0.19262 0.19837 0.20733 Eigenvalues --- 0.22055 0.22559 0.23120 0.23516 0.23983 Eigenvalues --- 0.24470 0.24568 0.25210 0.27061 0.28115 Eigenvalues --- 0.29730 0.29972 0.30838 0.32365 0.32505 Eigenvalues --- 0.33327 0.33461 0.33586 0.33692 0.33722 Eigenvalues --- 0.33966 0.34061 0.34287 0.34364 0.34780 Eigenvalues --- 0.34816 0.34910 0.35045 0.35724 0.37148 Eigenvalues --- 0.37569 0.37721 0.37972 0.38309 0.41864 Eigenvalues --- 0.42997 0.43903 0.46596 0.48708 0.50992 Eigenvalues --- 0.52638 0.53574 0.58761 0.59606 0.66224 Eigenvalues --- 0.74394 1.04257 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 39 38 37 36 35 34 33 32 31 30 RFO step: Lambda=-2.30461242D-09. 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: 1.11805 -0.11805 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00015465 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04678 0.00000 0.00000 0.00000 0.00000 2.04678 R2 2.03896 0.00000 -0.00000 0.00000 0.00000 2.03896 R3 2.04638 0.00000 0.00000 0.00000 0.00000 2.04639 R4 2.68254 -0.00001 0.00000 -0.00002 -0.00002 2.68252 R5 3.06923 -0.00000 0.00001 -0.00001 -0.00001 3.06922 R6 3.05230 0.00000 0.00000 0.00001 0.00001 3.05231 R7 2.73768 0.00000 -0.00000 0.00001 0.00001 2.73768 R8 3.02158 0.00000 -0.00001 0.00001 -0.00000 3.02158 R9 2.89009 -0.00001 0.00000 -0.00002 -0.00001 2.89008 R10 2.70621 -0.00001 0.00000 -0.00002 -0.00002 2.70619 R11 2.03859 0.00000 0.00000 -0.00000 0.00000 2.03859 R12 2.03974 0.00000 0.00000 0.00000 0.00000 2.03974 R13 2.03940 0.00000 0.00000 0.00000 0.00000 2.03940 R14 3.44170 -0.00000 -0.00000 0.00001 0.00000 3.44171 R15 2.70658 0.00001 -0.00000 0.00001 0.00001 2.70659 R16 2.71538 0.00000 0.00000 0.00001 0.00001 2.71538 R17 2.57032 0.00000 0.00000 0.00000 0.00000 2.57032 R18 2.62544 -0.00000 0.00000 -0.00000 -0.00000 2.62544 R19 2.74916 0.00000 -0.00000 0.00001 0.00001 2.74917 R20 2.03244 0.00000 -0.00000 0.00000 0.00000 2.03245 R21 2.77116 0.00000 0.00000 0.00000 0.00000 2.77117 R22 2.51059 0.00001 -0.00000 0.00002 0.00002 2.51061 R23 2.53379 -0.00001 0.00001 -0.00002 -0.00001 2.53378 R24 2.84639 0.00000 0.00000 0.00000 0.00001 2.84640 R25 2.72267 0.00000 -0.00000 -0.00000 -0.00001 2.72266 R26 2.02962 -0.00000 0.00000 -0.00000 0.00000 2.02962 R27 2.03475 -0.00000 0.00000 -0.00000 -0.00000 2.03475 R28 2.87612 0.00000 -0.00000 -0.00000 -0.00000 2.87612 R29 2.05556 -0.00000 0.00000 -0.00000 -0.00000 2.05556 R30 2.04498 0.00000 0.00000 0.00000 0.00000 2.04499 R31 2.87520 0.00000 -0.00000 0.00000 -0.00000 2.87519 R32 2.04015 -0.00000 0.00000 -0.00000 -0.00000 2.04015 R33 2.04131 0.00000 -0.00000 0.00000 0.00000 2.04131 R34 2.76655 -0.00000 -0.00000 -0.00000 -0.00000 2.76654 R35 1.91531 0.00000 -0.00000 0.00000 0.00000 1.91531 R36 1.91956 0.00000 -0.00000 0.00000 0.00000 1.91956 R37 2.02897 -0.00000 -0.00000 -0.00000 -0.00000 2.02897 A1 1.91576 0.00000 -0.00000 0.00000 -0.00000 1.91576 A2 1.91037 -0.00000 -0.00000 0.00000 0.00000 1.91037 A3 1.86775 0.00000 -0.00000 0.00001 0.00001 1.86776 A4 1.91000 -0.00000 -0.00000 -0.00000 -0.00000 1.91000 A5 1.92732 -0.00000 0.00000 -0.00001 -0.00001 1.92731 A6 1.93222 0.00000 0.00000 -0.00000 0.00000 1.93222 A7 2.03997 0.00000 -0.00000 0.00001 0.00001 2.03998 A8 1.83655 -0.00000 0.00000 -0.00002 -0.00002 1.83653 A9 1.96681 0.00000 0.00000 0.00001 0.00001 1.96682 A10 1.66881 -0.00000 -0.00000 0.00000 -0.00000 1.66881 A11 2.02760 0.00000 -0.00001 0.00001 0.00000 2.02760 A12 1.91338 0.00000 0.00000 0.00001 0.00001 1.91339 A13 2.01093 0.00000 0.00000 -0.00001 -0.00000 2.01092 A14 2.27767 -0.00001 -0.00000 -0.00001 -0.00002 2.27765 A15 2.08090 0.00001 0.00000 0.00002 0.00003 2.08093 A16 1.91786 -0.00000 -0.00000 -0.00000 -0.00001 1.91785 A17 1.85707 0.00000 -0.00000 0.00002 0.00002 1.85708 A18 1.91397 0.00000 -0.00000 0.00001 0.00001 1.91398 A19 1.91726 -0.00000 0.00000 -0.00000 -0.00000 1.91725 A20 1.93534 -0.00000 0.00000 -0.00001 -0.00001 1.93533 A21 1.92079 -0.00000 -0.00000 -0.00000 -0.00001 1.92078 A22 1.81081 -0.00001 -0.00000 -0.00000 -0.00000 1.81080 A23 1.96231 0.00000 -0.00000 0.00001 0.00000 1.96231 A24 2.02086 0.00000 -0.00000 0.00001 0.00000 2.02087 A25 1.77618 0.00001 0.00000 0.00001 0.00001 1.77619 A26 1.77484 -0.00000 0.00000 -0.00001 -0.00001 1.77483 A27 2.06567 -0.00000 0.00000 -0.00001 -0.00001 2.06566 A28 2.09086 -0.00000 -0.00000 0.00000 0.00000 2.09086 A29 2.12608 0.00000 -0.00000 0.00001 0.00001 2.12609 A30 2.06466 -0.00000 0.00000 -0.00001 -0.00001 2.06465 A31 2.09596 0.00000 -0.00000 0.00001 0.00000 2.09596 A32 2.10032 -0.00000 0.00000 -0.00001 -0.00001 2.10031 A33 2.08567 0.00000 -0.00000 0.00001 0.00001 2.08568 A34 2.09536 0.00000 -0.00000 0.00000 0.00000 2.09537 A35 2.04674 0.00000 0.00000 -0.00000 0.00000 2.04674 A36 2.13847 -0.00000 -0.00000 -0.00000 -0.00000 2.13846 A37 2.05925 -0.00000 0.00000 -0.00001 -0.00000 2.05925 A38 2.04038 -0.00000 0.00000 0.00001 0.00001 2.04040 A39 2.18349 0.00000 -0.00001 -0.00000 -0.00001 2.18349 A40 2.09461 0.00000 -0.00000 0.00001 0.00001 2.09462 A41 2.11895 -0.00000 -0.00000 -0.00001 -0.00001 2.11894 A42 2.06947 -0.00000 0.00000 -0.00000 -0.00000 2.06947 A43 2.15256 0.00000 -0.00000 0.00000 0.00000 2.15256 A44 2.04660 0.00000 -0.00000 0.00001 0.00001 2.04661 A45 2.08403 -0.00000 0.00000 -0.00002 -0.00001 2.08401 A46 1.92928 0.00000 0.00000 0.00001 0.00001 1.92929 A47 1.91580 -0.00000 0.00000 -0.00000 -0.00000 1.91580 A48 1.93631 -0.00000 -0.00000 -0.00000 -0.00000 1.93631 A49 1.92275 -0.00000 0.00000 0.00000 0.00000 1.92275 A50 1.89207 0.00000 -0.00000 -0.00000 -0.00000 1.89207 A51 1.86656 -0.00000 -0.00000 -0.00001 -0.00001 1.86655 A52 1.90703 0.00000 -0.00000 0.00000 -0.00000 1.90703 A53 1.96857 0.00000 0.00000 0.00001 0.00001 1.96858 A54 1.95671 -0.00000 -0.00000 -0.00000 -0.00000 1.95670 A55 1.86210 -0.00000 0.00000 -0.00001 -0.00000 1.86210 A56 1.84777 -0.00000 0.00000 -0.00001 -0.00001 1.84777 A57 1.91525 0.00000 -0.00000 0.00000 0.00000 1.91526 A58 1.99835 -0.00000 -0.00000 -0.00002 -0.00002 1.99833 A59 1.90760 -0.00000 0.00000 -0.00001 -0.00000 1.90760 A60 1.91436 0.00000 -0.00000 0.00001 0.00001 1.91437 A61 1.90159 0.00000 0.00000 0.00000 0.00000 1.90160 A62 1.89976 0.00000 -0.00000 0.00001 0.00001 1.89977 A63 1.83504 -0.00000 0.00000 0.00000 0.00000 1.83504 A64 2.11646 -0.00000 -0.00000 -0.00001 -0.00001 2.11645 A65 2.16838 0.00000 0.00000 0.00000 0.00000 2.16838 A66 1.99821 -0.00000 0.00000 0.00000 0.00000 1.99822 D1 3.10369 -0.00000 0.00002 -0.00005 -0.00002 3.10367 D2 1.01926 -0.00000 0.00002 -0.00005 -0.00002 1.01924 D3 -1.09883 0.00000 0.00002 -0.00004 -0.00002 -1.09885 D4 1.52371 -0.00000 -0.00004 -0.00009 -0.00013 1.52358 D5 -0.70224 0.00000 -0.00003 -0.00009 -0.00012 -0.70236 D6 -2.80258 -0.00000 -0.00003 -0.00009 -0.00012 -2.80270 D7 1.38199 0.00000 -0.00009 0.00014 0.00005 1.38204 D8 -2.71261 -0.00000 -0.00010 0.00014 0.00005 -2.71257 D9 -0.39501 0.00000 -0.00009 0.00015 0.00006 -0.39495 D10 2.89006 0.00000 0.00003 -0.00013 -0.00010 2.88996 D11 -1.50161 -0.00000 0.00004 -0.00015 -0.00012 -1.50172 D12 0.82459 0.00000 0.00003 -0.00014 -0.00011 0.82449 D13 -1.08184 0.00000 0.00006 -0.00008 -0.00003 -1.08187 D14 -2.98701 0.00000 0.00006 -0.00009 -0.00004 -2.98705 D15 0.84643 -0.00000 0.00006 -0.00009 -0.00004 0.84640 D16 1.23644 -0.00000 0.00006 0.00012 0.00018 1.23662 D17 -2.97199 -0.00000 0.00006 0.00012 0.00018 -2.97181 D18 -0.89512 0.00000 0.00005 0.00013 0.00019 -0.89494 D19 1.21882 -0.00000 0.00004 0.00001 0.00005 1.21887 D20 -1.86123 -0.00000 0.00003 -0.00003 -0.00000 -1.86123 D21 -3.02427 -0.00000 0.00004 0.00001 0.00005 -3.02421 D22 0.17887 -0.00000 0.00003 -0.00003 0.00000 0.17887 D23 -0.88482 0.00000 0.00004 0.00000 0.00005 -0.88477 D24 2.31831 -0.00000 0.00003 -0.00003 -0.00000 2.31831 D25 -3.00227 -0.00000 0.00000 -0.00008 -0.00008 -3.00235 D26 0.08556 0.00000 -0.00001 0.00001 0.00000 0.08557 D27 0.07993 -0.00000 0.00001 -0.00004 -0.00003 0.07990 D28 -3.11542 0.00000 0.00000 0.00005 0.00005 -3.11537 D29 3.06669 0.00000 -0.00001 0.00005 0.00004 3.06673 D30 -0.07282 -0.00000 0.00000 -0.00006 -0.00006 -0.07288 D31 -0.01425 0.00000 -0.00002 0.00001 -0.00000 -0.01426 D32 3.12943 -0.00000 -0.00001 -0.00010 -0.00011 3.12932 D33 -0.09884 0.00000 0.00000 0.00008 0.00009 -0.09876 D34 2.96704 0.00000 0.00002 0.00006 0.00008 2.96712 D35 3.09606 -0.00000 0.00001 -0.00001 0.00001 3.09606 D36 -0.12124 -0.00000 0.00003 -0.00003 0.00000 -0.12124 D37 0.04725 -0.00000 -0.00001 -0.00009 -0.00010 0.04714 D38 -3.08354 -0.00000 -0.00002 -0.00003 -0.00005 -3.08358 D39 -3.01453 -0.00000 -0.00003 -0.00007 -0.00010 -3.01463 D40 0.13788 0.00000 -0.00004 -0.00000 -0.00004 0.13783 D41 -3.06657 -0.00000 -0.00001 -0.00008 -0.00009 -3.06665 D42 0.05620 -0.00000 -0.00000 -0.00004 -0.00005 0.05615 D43 -0.00269 -0.00000 0.00001 -0.00010 -0.00009 -0.00279 D44 3.12007 -0.00000 0.00002 -0.00007 -0.00005 3.12002 D45 0.01755 0.00000 0.00001 0.00006 0.00007 0.01762 D46 3.13948 0.00000 -0.00001 0.00013 0.00011 3.13959 D47 -3.13582 0.00000 0.00001 -0.00001 0.00001 -3.13582 D48 -0.01390 0.00000 -0.00001 0.00006 0.00005 -0.01385 D49 -0.63156 0.00000 0.00003 0.00007 0.00010 -0.63146 D50 1.49294 0.00000 0.00003 0.00007 0.00010 1.49305 D51 -2.73110 0.00000 0.00003 0.00006 0.00009 -2.73101 D52 2.52171 0.00000 0.00003 0.00013 0.00016 2.52187 D53 -1.63698 0.00000 0.00003 0.00014 0.00017 -1.63682 D54 0.42216 0.00000 0.00003 0.00013 0.00015 0.42231 D55 -0.03682 -0.00000 0.00001 -0.00003 -0.00002 -0.03684 D56 3.10265 0.00000 -0.00000 0.00009 0.00009 3.10273 D57 3.12388 -0.00000 0.00003 -0.00009 -0.00006 3.12383 D58 -0.01983 0.00000 0.00002 0.00003 0.00004 -0.01979 D59 0.96977 0.00000 -0.00000 -0.00002 -0.00003 0.96975 D60 3.03765 -0.00000 -0.00000 -0.00003 -0.00003 3.03762 D61 -1.07301 0.00000 -0.00000 -0.00001 -0.00002 -1.07303 D62 -1.15062 0.00000 -0.00001 -0.00003 -0.00003 -1.15065 D63 0.91725 -0.00000 -0.00000 -0.00003 -0.00003 0.91722 D64 3.08978 0.00000 -0.00000 -0.00002 -0.00002 3.08976 D65 3.09560 0.00000 -0.00001 -0.00002 -0.00003 3.09558 D66 -1.11971 -0.00000 -0.00000 -0.00002 -0.00003 -1.11973 D67 1.05282 0.00000 -0.00000 -0.00001 -0.00001 1.05280 D68 -0.86326 -0.00000 -0.00002 -0.00007 -0.00009 -0.86335 D69 -3.00179 -0.00000 -0.00003 -0.00006 -0.00008 -3.00187 D70 1.27806 0.00000 -0.00003 -0.00006 -0.00009 1.27798 D71 -2.99642 -0.00000 -0.00002 -0.00008 -0.00010 -2.99652 D72 1.14823 -0.00000 -0.00003 -0.00007 -0.00009 1.14814 D73 -0.85510 -0.00000 -0.00003 -0.00007 -0.00010 -0.85519 D74 1.24725 -0.00000 -0.00002 -0.00008 -0.00010 1.24715 D75 -0.89128 -0.00000 -0.00003 -0.00006 -0.00009 -0.89138 D76 -2.89462 0.00000 -0.00003 -0.00007 -0.00009 -2.89471 D77 0.38385 0.00000 0.00002 0.00014 0.00016 0.38400 D78 -2.74065 0.00000 0.00002 0.00011 0.00012 -2.74052 D79 2.52564 0.00000 0.00002 0.00012 0.00014 2.52578 D80 -0.59886 -0.00000 0.00002 0.00009 0.00011 -0.59875 D81 -1.76536 0.00000 0.00003 0.00013 0.00015 -1.76521 D82 1.39333 0.00000 0.00002 0.00010 0.00012 1.39345 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000721 0.001800 YES RMS Displacement 0.000155 0.001200 YES Predicted change in Energy=-2.754385D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0831 -DE/DX = 0.0 ! ! R2 R(1,3) 1.079 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0829 -DE/DX = 0.0 ! ! R4 R(1,5) 1.4195 -DE/DX = 0.0 ! ! R5 R(5,6) 1.6242 -DE/DX = 0.0 ! ! R6 R(6,7) 1.6152 -DE/DX = 0.0 ! ! R7 R(6,8) 1.4487 -DE/DX = 0.0 ! ! R8 R(6,9) 1.599 -DE/DX = 0.0 ! ! R9 R(7,14) 1.5294 -DE/DX = 0.0 ! ! R10 R(9,10) 1.4321 -DE/DX = 0.0 ! ! R11 R(10,11) 1.0788 -DE/DX = 0.0 ! ! R12 R(10,12) 1.0794 -DE/DX = 0.0 ! ! R13 R(10,13) 1.0792 -DE/DX = 0.0 ! ! R14 R(14,15) 1.8213 -DE/DX = 0.0 ! ! R15 R(14,16) 1.4323 -DE/DX = 0.0 ! ! R16 R(14,17) 1.4369 -DE/DX = 0.0 ! ! R17 R(15,18) 1.3602 -DE/DX = 0.0 ! ! R18 R(15,22) 1.3893 -DE/DX = 0.0 ! ! R19 R(18,19) 1.4548 -DE/DX = 0.0 ! ! R20 R(18,23) 1.0755 -DE/DX = 0.0 ! ! R21 R(19,20) 1.4664 -DE/DX = 0.0 ! ! R22 R(19,29) 1.3285 -DE/DX = 0.0 ! ! R23 R(20,21) 1.3408 -DE/DX = 0.0 ! ! R24 R(20,26) 1.5062 -DE/DX = 0.0 ! ! R25 R(21,22) 1.4408 -DE/DX = 0.0 ! ! R26 R(21,24) 1.074 -DE/DX = 0.0 ! ! R27 R(22,25) 1.0767 -DE/DX = 0.0 ! ! R28 R(26,27) 1.522 -DE/DX = 0.0 ! ! R29 R(26,30) 1.0878 -DE/DX = 0.0 ! ! R30 R(26,31) 1.0822 -DE/DX = 0.0 ! ! R31 R(27,28) 1.5215 -DE/DX = 0.0 ! ! R32 R(27,32) 1.0796 -DE/DX = 0.0 ! ! R33 R(27,35) 1.0802 -DE/DX = 0.0 ! ! R34 R(28,29) 1.464 -DE/DX = 0.0 ! ! R35 R(28,33) 1.0135 -DE/DX = 0.0 ! ! R36 R(28,36) 1.0158 -DE/DX = 0.0 ! ! R37 R(29,34) 1.0737 -DE/DX = 0.0 ! ! A1 A(2,1,3) 109.7652 -DE/DX = 0.0 ! ! A2 A(2,1,4) 109.4559 -DE/DX = 0.0 ! ! A3 A(2,1,5) 107.0142 -DE/DX = 0.0 ! ! A4 A(3,1,4) 109.435 -DE/DX = 0.0 ! ! A5 A(3,1,5) 110.4273 -DE/DX = 0.0 ! ! A6 A(4,1,5) 110.708 -DE/DX = 0.0 ! ! A7 A(1,5,6) 116.8817 -DE/DX = 0.0 ! ! A8 A(5,6,7) 105.2265 -DE/DX = 0.0 ! ! A9 A(5,6,8) 112.69 -DE/DX = 0.0 ! ! A10 A(5,6,9) 95.6158 -DE/DX = 0.0 ! ! A11 A(7,6,8) 116.1729 -DE/DX = 0.0 ! ! A12 A(7,6,9) 109.6283 -DE/DX = 0.0 ! ! A13 A(8,6,9) 115.2175 -DE/DX = 0.0 ! ! A14 A(6,7,14) 130.5009 -DE/DX = 0.0 ! ! A15 A(6,9,10) 119.227 -DE/DX = 0.0 ! ! A16 A(9,10,11) 109.8852 -DE/DX = 0.0 ! ! A17 A(9,10,12) 106.4022 -DE/DX = 0.0 ! ! A18 A(9,10,13) 109.6623 -DE/DX = 0.0 ! ! A19 A(11,10,12) 109.8507 -DE/DX = 0.0 ! ! A20 A(11,10,13) 110.8866 -DE/DX = 0.0 ! ! A21 A(12,10,13) 110.0532 -DE/DX = 0.0 ! ! A22 A(7,14,15) 103.7516 -DE/DX = 0.0 ! ! A23 A(7,14,16) 112.4319 -DE/DX = 0.0 ! ! A24 A(7,14,17) 115.7868 -DE/DX = 0.0 ! ! A25 A(15,14,16) 101.7676 -DE/DX = 0.0 ! ! A26 A(15,14,17) 101.6906 -DE/DX = 0.0 ! ! A27 A(16,14,17) 118.354 -DE/DX = 0.0 ! ! A28 A(14,15,18) 119.7973 -DE/DX = 0.0 ! ! A29 A(14,15,22) 121.8154 -DE/DX = 0.0 ! ! A30 A(18,15,22) 118.2964 -DE/DX = 0.0 ! ! A31 A(15,18,19) 120.0894 -DE/DX = 0.0 ! ! A32 A(15,18,23) 120.3393 -DE/DX = 0.0 ! ! A33 A(19,18,23) 119.5002 -DE/DX = 0.0 ! ! A34 A(18,19,20) 120.0555 -DE/DX = 0.0 ! ! A35 A(18,19,29) 117.2695 -DE/DX = 0.0 ! ! A36 A(20,19,29) 122.5251 -DE/DX = 0.0 ! ! A37 A(19,20,21) 117.9864 -DE/DX = 0.0 ! ! A38 A(19,20,26) 116.9054 -DE/DX = 0.0 ! ! A39 A(21,20,26) 125.105 -DE/DX = 0.0 ! ! A40 A(20,21,22) 120.0122 -DE/DX = 0.0 ! ! A41 A(20,21,24) 121.4067 -DE/DX = 0.0 ! ! A42 A(22,21,24) 118.5718 -DE/DX = 0.0 ! ! A43 A(15,22,21) 123.3325 -DE/DX = 0.0 ! ! A44 A(15,22,25) 117.2615 -DE/DX = 0.0 ! ! A45 A(21,22,25) 119.4059 -DE/DX = 0.0 ! ! A46 A(20,26,27) 110.5394 -DE/DX = 0.0 ! ! A47 A(20,26,30) 109.7674 -DE/DX = 0.0 ! ! A48 A(20,26,31) 110.9426 -DE/DX = 0.0 ! ! A49 A(27,26,30) 110.1656 -DE/DX = 0.0 ! ! A50 A(27,26,31) 108.4077 -DE/DX = 0.0 ! ! A51 A(30,26,31) 106.9458 -DE/DX = 0.0 ! ! A52 A(26,27,28) 109.2649 -DE/DX = 0.0 ! ! A53 A(26,27,32) 112.7908 -DE/DX = 0.0 ! ! A54 A(26,27,35) 112.111 -DE/DX = 0.0 ! ! A55 A(28,27,32) 106.6906 -DE/DX = 0.0 ! ! A56 A(28,27,35) 105.8695 -DE/DX = 0.0 ! ! A57 A(32,27,35) 109.736 -DE/DX = 0.0 ! ! A58 A(27,28,29) 114.4971 -DE/DX = 0.0 ! ! A59 A(27,28,33) 109.2976 -DE/DX = 0.0 ! ! A60 A(27,28,36) 109.685 -DE/DX = 0.0 ! ! A61 A(29,28,33) 108.9533 -DE/DX = 0.0 ! ! A62 A(29,28,36) 108.8482 -DE/DX = 0.0 ! ! A63 A(33,28,36) 105.1402 -DE/DX = 0.0 ! ! A64 A(19,29,28) 121.264 -DE/DX = 0.0 ! ! A65 A(19,29,34) 124.239 -DE/DX = 0.0 ! ! A66 A(28,29,34) 114.4891 -DE/DX = 0.0 ! ! D1 D(2,1,5,6) 177.8283 -DE/DX = 0.0 ! ! D2 D(3,1,5,6) 58.3994 -DE/DX = 0.0 ! ! D3 D(4,1,5,6) -62.9585 -DE/DX = 0.0 ! ! D4 D(1,5,6,7) 87.3021 -DE/DX = 0.0 ! ! D5 D(1,5,6,8) -40.2354 -DE/DX = 0.0 ! ! D6 D(1,5,6,9) -160.5758 -DE/DX = 0.0 ! ! D7 D(5,6,7,14) 79.1824 -DE/DX = 0.0 ! ! D8 D(8,6,7,14) -155.4214 -DE/DX = 0.0 ! ! D9 D(9,6,7,14) -22.6325 -DE/DX = 0.0 ! ! D10 D(5,6,9,10) 165.5883 -DE/DX = 0.0 ! ! D11 D(7,6,9,10) -86.0357 -DE/DX = 0.0 ! ! D12 D(8,6,9,10) 47.2456 -DE/DX = 0.0 ! ! D13 D(6,7,14,15) -61.9849 -DE/DX = 0.0 ! ! D14 D(6,7,14,16) -171.1431 -DE/DX = 0.0 ! ! D15 D(6,7,14,17) 48.4971 -DE/DX = 0.0 ! ! D16 D(6,9,10,11) 70.843 -DE/DX = 0.0 ! ! D17 D(6,9,10,12) -170.2827 -DE/DX = 0.0 ! ! D18 D(6,9,10,13) -51.2867 -DE/DX = 0.0 ! ! D19 D(7,14,15,18) 69.8335 -DE/DX = 0.0 ! ! D20 D(7,14,15,22) -106.6405 -DE/DX = 0.0 ! ! D21 D(16,14,15,18) -173.2777 -DE/DX = 0.0 ! ! D22 D(16,14,15,22) 10.2483 -DE/DX = 0.0 ! ! D23 D(17,14,15,18) -50.6964 -DE/DX = 0.0 ! ! D24 D(17,14,15,22) 132.8295 -DE/DX = 0.0 ! ! D25 D(14,15,18,19) -172.0175 -DE/DX = 0.0 ! ! D26 D(14,15,18,23) 4.9024 -DE/DX = 0.0 ! ! D27 D(22,15,18,19) 4.5799 -DE/DX = 0.0 ! ! D28 D(22,15,18,23) -178.5003 -DE/DX = 0.0 ! ! D29 D(14,15,22,21) 175.7085 -DE/DX = 0.0 ! ! D30 D(14,15,22,25) -4.1721 -DE/DX = 0.0 ! ! D31 D(18,15,22,21) -0.8165 -DE/DX = 0.0 ! ! D32 D(18,15,22,25) 179.3029 -DE/DX = 0.0 ! ! D33 D(15,18,19,20) -5.6633 -DE/DX = 0.0 ! ! D34 D(15,18,19,29) 169.999 -DE/DX = 0.0 ! ! D35 D(23,18,19,20) 177.391 -DE/DX = 0.0 ! ! D36 D(23,18,19,29) -6.9467 -DE/DX = 0.0 ! ! D37 D(18,19,20,21) 2.7071 -DE/DX = 0.0 ! ! D38 D(18,19,20,26) -176.6736 -DE/DX = 0.0 ! ! D39 D(29,19,20,21) -172.7196 -DE/DX = 0.0 ! ! D40 D(29,19,20,26) 7.8998 -DE/DX = 0.0 ! ! D41 D(18,19,29,28) -175.7013 -DE/DX = 0.0 ! ! D42 D(18,19,29,34) 3.2201 -DE/DX = 0.0 ! ! D43 D(20,19,29,28) -0.1544 -DE/DX = 0.0 ! ! D44 D(20,19,29,34) 178.767 -DE/DX = 0.0 ! ! D45 D(19,20,21,22) 1.0056 -DE/DX = 0.0 ! ! D46 D(19,20,21,24) 179.8788 -DE/DX = 0.0 ! ! D47 D(26,20,21,22) -179.6695 -DE/DX = 0.0 ! ! D48 D(26,20,21,24) -0.7963 -DE/DX = 0.0 ! ! D49 D(19,20,26,27) -36.1855 -DE/DX = 0.0 ! ! D50 D(19,20,26,30) 85.5392 -DE/DX = 0.0 ! ! D51 D(19,20,26,31) -156.4807 -DE/DX = 0.0 ! ! D52 D(21,20,26,27) 144.4831 -DE/DX = 0.0 ! ! D53 D(21,20,26,30) -93.7923 -DE/DX = 0.0 ! ! D54 D(21,20,26,31) 24.1878 -DE/DX = 0.0 ! ! D55 D(20,21,22,15) -2.1097 -DE/DX = 0.0 ! ! D56 D(20,21,22,25) 177.7685 -DE/DX = 0.0 ! ! D57 D(24,21,22,15) 178.9854 -DE/DX = 0.0 ! ! D58 D(24,21,22,25) -1.1364 -DE/DX = 0.0 ! ! D59 D(20,26,27,28) 55.5639 -DE/DX = 0.0 ! ! D60 D(20,26,27,32) 174.0443 -DE/DX = 0.0 ! ! D61 D(20,26,27,35) -61.4792 -DE/DX = 0.0 ! ! D62 D(30,26,27,28) -65.9257 -DE/DX = 0.0 ! ! D63 D(30,26,27,32) 52.5548 -DE/DX = 0.0 ! ! D64 D(30,26,27,35) 177.0313 -DE/DX = 0.0 ! ! D65 D(31,26,27,28) 177.365 -DE/DX = 0.0 ! ! D66 D(31,26,27,32) -64.1546 -DE/DX = 0.0 ! ! D67 D(31,26,27,35) 60.3219 -DE/DX = 0.0 ! ! D68 D(26,27,28,29) -49.461 -DE/DX = 0.0 ! ! D69 D(26,27,28,33) -171.9899 -DE/DX = 0.0 ! ! D70 D(26,27,28,36) 73.2276 -DE/DX = 0.0 ! ! D71 D(32,27,28,29) -171.6821 -DE/DX = 0.0 ! ! D72 D(32,27,28,33) 65.7889 -DE/DX = 0.0 ! ! D73 D(32,27,28,36) -48.9935 -DE/DX = 0.0 ! ! D74 D(35,27,28,29) 71.4621 -DE/DX = 0.0 ! ! D75 D(35,27,28,33) -51.0668 -DE/DX = 0.0 ! ! D76 D(35,27,28,36) -165.8493 -DE/DX = 0.0 ! ! D77 D(27,28,29,19) 21.9927 -DE/DX = 0.0 ! ! D78 D(27,28,29,34) -157.0275 -DE/DX = 0.0 ! ! D79 D(33,28,29,19) 144.7083 -DE/DX = 0.0 ! ! D80 D(33,28,29,34) -34.3119 -DE/DX = 0.0 ! ! D81 D(36,28,29,19) -101.1477 -DE/DX = 0.0 ! ! D82 D(36,28,29,34) 79.8321 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.647299 0.952063 0.602905 2 1 0 1.512376 1.505841 1.523910 3 1 0 0.816349 0.279571 0.456436 4 1 0 1.702341 1.643319 -0.228845 5 8 0 2.858435 0.222693 0.730407 6 15 0 3.267912 -0.743344 -0.509356 7 7 0 4.091853 0.200701 -1.528572 8 8 0 2.131851 -1.447903 -1.067689 9 8 0 4.286677 -1.648247 0.327255 10 6 0 4.730711 -2.893267 -0.223714 11 1 0 5.397772 -2.711000 -1.051701 12 1 0 5.258589 -3.405244 0.566408 13 1 0 3.878332 -3.476113 -0.537435 14 16 0 5.544270 0.677877 -1.486532 15 6 0 5.634616 1.655319 0.047570 16 8 0 5.822717 1.669664 -2.481615 17 8 0 6.529538 -0.339126 -1.242240 18 6 0 5.558191 1.029894 1.252984 19 6 0 5.454748 1.812070 2.475247 20 6 0 5.557409 3.273959 2.422587 21 6 0 5.691168 3.852415 1.220377 22 6 0 5.708515 3.042548 0.028887 23 1 0 5.523924 -0.043736 1.306770 24 1 0 5.769150 4.918696 1.117887 25 1 0 5.780039 3.519725 -0.933697 26 6 0 5.517804 4.007825 3.737369 27 6 0 4.560504 3.323216 4.702407 28 7 0 4.963643 1.864510 4.859194 29 6 0 5.179356 1.155268 3.596767 30 1 0 6.516705 4.048888 4.165993 31 1 0 5.191279 5.030350 3.599921 32 1 0 4.580327 3.758284 5.690265 33 1 0 4.254221 1.376552 5.393870 34 1 0 5.079091 0.088325 3.662927 35 1 0 3.546791 3.311066 4.329449 36 1 0 5.808497 1.801342 5.419603 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083109 0.000000 3 H 1.078970 1.768529 0.000000 4 H 1.082900 1.768371 1.764767 0.000000 5 O 1.419538 2.021878 2.061167 2.067582 0.000000 6 P 2.595750 3.503557 2.826529 2.868076 1.624164 7 N 3.329202 4.204134 3.830849 3.078994 2.573867 8 O 2.964037 3.978033 2.652861 3.231686 2.559681 9 O 3.715362 4.367723 3.971944 4.221664 2.388059 10 C 4.997729 5.723987 5.084459 5.454508 3.758320 11 H 5.497436 6.285843 5.675158 5.770043 4.269742 12 H 5.659406 6.250574 5.772646 6.226340 4.353109 13 H 5.087891 5.887849 4.946583 5.571243 4.040888 14 S 4.430272 5.099456 5.127086 4.156233 3.512225 15 C 4.086766 4.381185 5.027479 3.941996 3.197791 16 O 5.240547 5.886434 5.968938 4.696080 4.604105 17 O 5.376615 6.018921 5.992396 5.315909 4.205232 18 C 3.965317 4.082713 4.866471 4.176085 2.865894 19 C 4.329197 4.067077 5.285725 4.628299 3.508765 20 C 4.898102 4.505125 5.942202 4.954859 4.411141 21 C 5.014597 4.802170 6.092017 4.784463 4.630262 22 C 4.603597 4.712128 5.634726 4.251318 4.070218 23 H 4.063898 4.305910 4.794669 4.450704 2.740075 24 H 5.743608 5.471065 6.818301 5.392654 5.538488 25 H 5.102310 5.320574 6.088455 4.543714 4.709080 26 C 5.843231 5.215627 6.838719 5.989949 5.517362 27 C 5.560130 4.764113 6.427343 5.942087 5.318559 28 N 5.472358 4.812900 6.252708 6.047575 4.916742 29 C 4.634645 4.226864 5.446499 5.192604 3.804260 30 H 6.782112 6.204111 7.775771 6.948342 6.310782 31 H 6.178537 5.501482 7.182716 6.189031 6.065463 32 H 6.508361 5.643078 7.325431 6.913157 6.329732 33 H 5.470793 4.744578 6.115601 6.180467 5.002749 34 H 4.678352 4.393883 5.337521 5.382039 3.680903 35 H 4.802093 3.907522 5.625434 5.192439 4.792180 36 H 6.421637 5.806926 7.202107 6.985016 5.760517 6 7 8 9 10 6 P 0.000000 7 N 1.615209 0.000000 8 O 1.448715 2.602291 0.000000 9 O 1.598952 2.626910 2.574739 0.000000 10 C 2.616016 3.418103 3.091188 1.432064 0.000000 11 H 2.949934 3.226582 3.501701 2.065307 1.078774 12 H 3.493676 4.330479 4.034594 2.022089 1.079383 13 H 2.800255 3.814040 2.728553 2.062893 1.079203 14 S 2.855967 1.529372 4.042150 3.206590 3.874230 15 C 3.415411 2.642017 4.810733 3.578927 4.645457 16 O 4.029819 2.462120 5.033976 4.610608 5.206816 17 O 3.367301 2.513107 4.538669 3.034393 3.285850 18 C 3.390515 3.251886 4.823361 3.105828 4.272769 19 C 4.496693 4.525987 5.849912 4.236987 5.472551 20 C 5.475108 5.215787 6.797975 5.498481 6.761732 21 C 5.475869 4.842473 6.782135 5.746960 6.965063 22 C 4.536434 3.621515 5.844585 4.910623 6.021114 23 H 2.979489 3.185866 4.372174 2.250486 3.330374 24 H 6.400219 5.663616 7.651162 6.778464 7.994061 25 H 4.966347 3.770910 6.164784 5.525221 6.536943 26 C 6.757979 6.652643 8.019865 6.718311 7.995921 27 C 6.735739 6.985330 7.871210 6.628151 7.933493 28 N 6.204655 6.658216 7.356568 5.773754 6.966108 29 C 4.911068 5.325689 6.149874 4.398442 5.584622 30 H 7.441709 7.288108 8.765449 7.222624 8.405523 31 H 7.343094 7.129915 8.550699 7.492150 8.809995 32 H 7.773184 8.062668 8.875211 7.620938 8.901736 33 H 6.349396 7.023474 7.364357 5.900937 7.072174 34 H 4.623850 5.285729 5.781432 3.843217 4.910931 35 H 6.319023 6.654914 7.333413 6.415589 7.786316 36 H 6.934158 7.333897 8.133897 6.336215 7.419434 11 12 13 14 15 11 H 0.000000 12 H 1.766245 0.000000 13 H 1.777234 1.768785 0.000000 14 S 3.419800 4.579088 4.575125 0.000000 15 C 4.508796 5.100969 5.455122 1.821270 0.000000 16 O 4.627684 5.946711 5.834337 1.432258 2.536211 17 O 2.634955 3.779894 4.167293 1.436916 2.538170 18 C 4.396771 4.497954 5.131435 2.762075 1.360154 19 C 5.735919 5.559002 6.286988 4.121905 2.439373 20 C 6.922131 6.938764 7.559398 4.692657 2.875180 21 C 6.951751 7.299891 7.751361 4.174521 2.491165 22 C 5.862385 6.485783 6.794353 2.813386 1.389322 23 H 3.562667 3.452285 4.229689 2.885078 2.117694 24 H 7.940862 8.357797 8.762882 4.981778 3.437049 25 H 6.243556 7.104746 7.260527 2.904705 2.111881 26 C 8.251800 8.066955 8.773320 6.195029 4.377504 27 C 8.379889 7.928807 8.611166 6.802101 5.059951 28 N 7.487486 6.803331 7.669666 6.481780 4.862684 29 C 6.050123 5.476096 6.343027 5.118691 3.613048 30 H 8.612342 8.372810 9.257909 6.652848 4.844446 31 H 9.033754 8.964707 9.549945 6.703776 4.920018 32 H 9.379443 8.833464 9.571497 7.869213 6.113427 33 H 7.717588 6.868676 7.672681 7.035076 5.528663 34 H 5.492312 4.671795 5.638269 5.203930 3.979307 35 H 8.285420 7.886669 8.358366 6.689487 5.043312 36 H 7.899854 7.138938 8.189223 7.001906 5.376829 16 17 18 19 20 16 O 0.000000 17 O 2.463916 0.000000 18 C 3.798225 3.007304 0.000000 19 C 4.972541 4.427474 1.454794 0.000000 20 C 5.166754 5.237402 2.530573 1.466435 0.000000 21 C 4.299587 4.933190 2.825840 2.406990 1.340825 22 C 2.863647 3.704803 2.360464 2.750119 2.409603 23 H 4.168558 2.756078 1.075523 2.194115 3.500468 24 H 4.849277 5.813181 3.896862 3.404761 2.110032 25 H 2.412591 3.943054 3.321152 3.826591 3.372627 26 C 6.650994 6.687009 3.878385 2.533430 1.506246 27 C 7.479144 7.254562 4.260660 2.836103 2.488740 28 N 7.393474 6.673496 3.748976 2.434572 2.876831 29 C 6.133942 5.241393 2.377510 1.328547 2.451627 30 H 7.094576 6.964468 4.303335 2.998288 2.135469 31 H 6.976962 7.353144 4.652567 3.419303 2.145943 32 H 8.525579 8.285398 5.299981 3.858588 3.444848 33 H 8.035506 7.222089 4.355163 3.185797 3.758587 34 H 6.388193 5.132950 2.631333 2.126735 3.451883 35 H 7.366453 7.298246 4.325981 3.053744 2.771296 36 H 7.902328 7.034320 4.244820 2.965549 3.348693 21 22 23 24 25 21 C 0.000000 22 C 1.440776 0.000000 23 H 3.900696 3.345477 0.000000 24 H 1.074030 2.170144 4.972077 0.000000 25 H 2.181426 1.076746 4.217054 2.483191 0.000000 26 C 2.527737 3.836791 4.724722 2.784698 4.703814 27 C 3.699052 4.820633 4.878002 4.105505 5.769884 28 N 4.209756 5.027373 4.071246 4.896353 6.079789 29 C 3.630948 4.070824 2.607763 4.544897 5.145540 30 H 3.065415 4.333767 5.090221 3.256740 5.179723 31 H 2.701786 4.119608 5.578131 2.550861 4.814802 32 H 4.606813 5.816897 5.878841 4.864823 6.735956 33 H 5.060904 5.802892 4.509296 5.755504 6.852694 34 H 4.528693 4.725448 2.401415 5.503262 5.778823 35 H 3.815460 4.820787 4.929538 4.223445 5.721158 36 H 4.674843 5.532667 4.516713 5.312645 6.581646 26 27 28 29 30 26 C 0.000000 27 C 1.521977 0.000000 28 N 2.481810 1.521488 0.000000 29 C 2.876003 2.511058 1.463994 0.000000 30 H 1.087754 2.154313 2.768399 3.238141 0.000000 31 H 1.082159 2.127830 3.414693 3.875101 1.743691 32 H 2.180583 1.079602 2.103328 3.393709 2.481415 33 H 3.356223 2.088404 1.013539 2.033327 3.710512 34 H 3.944679 3.437146 2.144579 1.073685 4.243333 35 H 2.172769 1.080212 2.092993 2.801705 3.064554 36 H 2.789799 2.094744 1.015788 2.033706 2.669187 31 32 33 34 35 31 H 0.000000 32 H 2.522094 0.000000 33 H 4.176909 2.422156 0.000000 34 H 4.943700 4.222259 2.310001 0.000000 35 H 2.488471 1.766358 2.318576 3.630187 0.000000 36 H 3.757484 2.326216 1.611484 2.559760 2.929677 36 36 H 0.000000 Stoichiometry C11H16N2O5PS(1+) Framework group C1[X(C11H16N2O5PS)] Deg. of freedom 102 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 0.556590 -1.795314 -2.341250 2 1 0 -0.467345 -2.116680 -2.487559 3 1 0 1.231916 -2.585218 -2.631361 4 1 0 0.748763 -0.917101 -2.944974 5 8 0 0.705491 -1.498121 -0.961180 6 15 0 2.182164 -1.039888 -0.463816 7 7 0 2.226194 0.559767 -0.683058 8 8 0 3.243967 -1.800267 -1.090851 9 8 0 1.933946 -1.363498 1.082248 10 6 0 3.054322 -1.427400 1.971901 11 1 0 3.455642 -0.438325 2.128189 12 1 0 2.681028 -1.823020 2.904212 13 1 0 3.804739 -2.087080 1.564008 14 16 0 1.644865 1.694462 0.161633 15 6 0 -0.149564 1.384943 0.126334 16 8 0 1.735074 2.964944 -0.493427 17 8 0 1.923547 1.631443 1.569857 18 6 0 -0.663724 0.313214 0.787437 19 6 0 -2.065182 -0.041089 0.623704 20 6 0 -2.955889 0.825970 -0.154296 21 6 0 -2.424753 1.906821 -0.743760 22 6 0 -1.014540 2.175040 -0.620512 23 1 0 -0.028201 -0.306584 1.394653 24 1 0 -3.026156 2.578043 -1.327982 25 1 0 -0.591871 3.025657 -1.127645 26 6 0 -4.408678 0.432759 -0.214009 27 6 0 -4.550411 -1.081854 -0.261692 28 7 0 -3.828502 -1.691387 0.930885 29 6 0 -2.461431 -1.205345 1.126230 30 1 0 -4.933571 0.831446 0.651292 31 1 0 -4.886146 0.848451 -1.091672 32 1 0 -5.577889 -1.407823 -0.201909 33 1 0 -3.808192 -2.699742 0.830543 34 1 0 -1.828091 -1.869926 1.683015 35 1 0 -4.083408 -1.506528 -1.138286 36 1 0 -4.362005 -1.519769 1.778084 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4672572 0.2224841 0.1872069 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) (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) The electronic state is 1-A. Alpha occ. eigenvalues -- -92.27952 -80.14747 -20.66502 -20.65805 -20.61018 Alpha occ. eigenvalues -- -20.60905 -20.55784 -15.94937 -15.59185 -11.56122 Alpha occ. eigenvalues -- -11.52636 -11.49507 -11.48893 -11.48798 -11.48125 Alpha occ. eigenvalues -- -11.46519 -11.44767 -11.41280 -11.36559 -11.34258 Alpha occ. eigenvalues -- -9.24733 -7.67194 -6.93387 -6.93361 -6.93315 Alpha occ. eigenvalues -- -5.57060 -5.57030 -5.56906 -1.58459 -1.53833 Alpha occ. eigenvalues -- -1.49952 -1.44707 -1.40753 -1.39466 -1.35136 Alpha occ. eigenvalues -- -1.31270 -1.29213 -1.25929 -1.23329 -1.14183 Alpha occ. eigenvalues -- -1.12218 -1.05496 -1.04932 -1.03650 -1.00888 Alpha occ. eigenvalues -- -1.00540 -0.96357 -0.94738 -0.90526 -0.88271 Alpha occ. eigenvalues -- -0.86987 -0.85585 -0.83790 -0.82431 -0.80667 Alpha occ. eigenvalues -- -0.79407 -0.77787 -0.77544 -0.76821 -0.75525 Alpha occ. eigenvalues -- -0.73704 -0.72533 -0.72067 -0.71960 -0.70806 Alpha occ. eigenvalues -- -0.70694 -0.69810 -0.67385 -0.64472 -0.60601 Alpha occ. eigenvalues -- -0.60150 -0.59314 -0.58740 -0.57586 -0.56890 Alpha occ. eigenvalues -- -0.55550 -0.54281 -0.53952 -0.52884 -0.51176 Alpha occ. eigenvalues -- -0.50633 -0.47204 -0.46299 Alpha virt. eigenvalues -- -0.21130 -0.05423 -0.04422 -0.02696 0.01214 Alpha virt. eigenvalues -- 0.04616 0.06017 0.07814 0.09476 0.09822 Alpha virt. eigenvalues -- 0.10187 0.11670 0.12768 0.14497 0.16266 Alpha virt. eigenvalues -- 0.16830 0.18087 0.18355 0.19024 0.20513 Alpha virt. eigenvalues -- 0.20933 0.22048 0.22474 0.23203 0.23609 Alpha virt. eigenvalues -- 0.24634 0.25829 0.26019 0.27025 0.29202 Alpha virt. eigenvalues -- 0.29839 0.30751 0.31205 0.33944 0.34935 Alpha virt. eigenvalues -- 0.36040 0.36731 0.38260 0.39126 0.42368 Alpha virt. eigenvalues -- 0.44108 0.45788 0.48551 0.49574 0.49707 Alpha virt. eigenvalues -- 0.50241 0.51205 0.52191 0.53530 0.54467 Alpha virt. eigenvalues -- 0.56004 0.57458 0.57997 0.58121 0.59724 Alpha virt. eigenvalues -- 0.60204 0.61537 0.62502 0.65032 0.66355 Alpha virt. eigenvalues -- 0.67134 0.68262 0.68592 0.69389 0.70993 Alpha virt. eigenvalues -- 0.71891 0.73447 0.74475 0.74877 0.76185 Alpha virt. eigenvalues -- 0.77708 0.79728 0.80410 0.81712 0.83689 Alpha virt. eigenvalues -- 0.84059 0.85186 0.86250 0.87578 0.88000 Alpha virt. eigenvalues -- 0.88286 0.89749 0.90037 0.91323 0.92335 Alpha virt. eigenvalues -- 0.92675 0.93903 0.95618 0.96787 0.97608 Alpha virt. eigenvalues -- 0.98167 0.99507 0.99961 1.01174 1.02536 Alpha virt. eigenvalues -- 1.03397 1.04112 1.04940 1.05540 1.06978 Alpha virt. eigenvalues -- 1.07078 1.08331 1.10214 1.11117 1.11855 Alpha virt. eigenvalues -- 1.12977 1.14131 1.15370 1.16897 1.17487 Alpha virt. eigenvalues -- 1.18668 1.20174 1.20684 1.23041 1.23799 Alpha virt. eigenvalues -- 1.23998 1.26473 1.27232 1.29349 1.30004 Alpha virt. eigenvalues -- 1.30779 1.33271 1.33949 1.35383 1.36981 Alpha virt. eigenvalues -- 1.38895 1.39499 1.39805 1.41882 1.42868 Alpha virt. eigenvalues -- 1.44831 1.45819 1.47566 1.48505 1.49747 Alpha virt. eigenvalues -- 1.50549 1.51699 1.53496 1.54209 1.55180 Alpha virt. eigenvalues -- 1.56757 1.58224 1.59635 1.61296 1.67032 Alpha virt. eigenvalues -- 1.67855 1.69989 1.71890 1.72478 1.73738 Alpha virt. eigenvalues -- 1.74559 1.76254 1.77374 1.79700 1.82174 Alpha virt. eigenvalues -- 1.82596 1.85208 1.86236 1.87456 1.89374 Alpha virt. eigenvalues -- 1.90566 1.92365 1.94897 1.96768 1.97586 Alpha virt. eigenvalues -- 1.99801 2.00370 2.02045 2.02404 2.04389 Alpha virt. eigenvalues -- 2.05246 2.05865 2.06251 2.08179 2.08458 Alpha virt. eigenvalues -- 2.09549 2.10822 2.13349 2.13881 2.14592 Alpha virt. eigenvalues -- 2.18293 2.20322 2.21271 2.22109 2.23758 Alpha virt. eigenvalues -- 2.25378 2.28214 2.30037 2.30475 2.31927 Alpha virt. eigenvalues -- 2.32550 2.33406 2.35725 2.36598 2.36981 Alpha virt. eigenvalues -- 2.38860 2.40389 2.41158 2.42167 2.42705 Alpha virt. eigenvalues -- 2.45528 2.46251 2.47227 2.50732 2.51453 Alpha virt. eigenvalues -- 2.52521 2.53405 2.53648 2.60058 2.60938 Alpha virt. eigenvalues -- 2.62520 2.63933 2.64608 2.66629 2.67796 Alpha virt. eigenvalues -- 2.68274 2.69815 2.76240 2.78357 2.82116 Alpha virt. eigenvalues -- 2.82269 2.86112 2.86626 2.88542 2.92258 Alpha virt. eigenvalues -- 2.95691 2.99217 3.00345 3.07070 3.08156 Alpha virt. eigenvalues -- 3.09211 3.10276 3.12642 3.18481 3.20802 Alpha virt. eigenvalues -- 3.36089 3.54190 3.84133 4.05861 4.12446 Alpha virt. eigenvalues -- 4.18498 4.27440 4.29901 4.30857 4.34771 Alpha virt. eigenvalues -- 4.38742 4.40902 4.41912 4.47115 4.54188 Alpha virt. eigenvalues -- 4.58161 4.59383 4.61011 4.67177 4.69288 Alpha virt. eigenvalues -- 4.72907 4.95902 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.837787 0.388961 0.401386 0.396576 0.180027 -0.018181 2 H 0.388961 0.585032 -0.029825 -0.036631 -0.039386 0.002743 3 H 0.401386 -0.029825 0.464600 -0.029636 -0.032541 -0.004248 4 H 0.396576 -0.036631 -0.029636 0.524166 -0.036046 -0.007371 5 O 0.180027 -0.039386 -0.032541 -0.036046 8.551388 0.274044 6 P -0.018181 0.002743 -0.004248 -0.007371 0.274044 11.813969 7 N -0.001418 -0.000153 -0.000203 0.004917 -0.046653 0.415231 8 O 0.000523 0.000173 0.004663 -0.000943 -0.032785 0.645829 9 O 0.000812 -0.000023 -0.000037 -0.000070 -0.041937 0.280390 10 C -0.000012 0.000001 0.000000 -0.000000 0.000614 -0.017565 11 H -0.000000 -0.000000 0.000000 -0.000000 -0.000056 -0.003890 12 H 0.000001 -0.000000 0.000000 -0.000000 -0.000017 0.002041 13 H 0.000001 -0.000000 0.000000 -0.000000 -0.000041 -0.005793 14 S 0.000622 -0.000006 -0.000058 0.000644 -0.005683 0.003117 15 C 0.000169 -0.000030 0.000002 0.000024 -0.000820 -0.002580 16 O 0.000005 0.000000 -0.000000 -0.000006 -0.000004 -0.002762 17 O -0.000002 0.000000 -0.000000 0.000001 0.000001 -0.003407 18 C 0.000092 -0.000097 0.000027 -0.000038 0.004191 -0.009558 19 C 0.000045 0.000176 -0.000000 -0.000019 -0.000496 -0.000158 20 C -0.000007 0.000022 0.000000 0.000000 -0.000046 0.000045 21 C -0.000000 -0.000002 0.000000 -0.000005 0.000063 -0.000108 22 C 0.000123 0.000004 -0.000001 0.000062 -0.000501 -0.000194 23 H 0.000003 0.000007 -0.000004 -0.000000 -0.001370 -0.001308 24 H -0.000000 -0.000000 0.000000 0.000000 0.000000 0.000000 25 H 0.000000 0.000000 -0.000000 -0.000002 -0.000002 0.000043 26 C -0.000000 -0.000004 0.000000 0.000000 0.000000 -0.000001 27 C -0.000005 -0.000001 0.000000 0.000000 -0.000000 0.000000 28 N -0.000000 -0.000004 0.000000 0.000000 0.000001 -0.000001 29 C -0.000030 0.000085 -0.000002 0.000005 0.000068 0.000116 30 H -0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 31 H 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 -0.000001 0.000000 0.000000 0.000001 -0.000000 34 H -0.000002 -0.000003 -0.000000 0.000000 0.000106 0.000061 35 H 0.000011 0.000077 -0.000000 -0.000001 -0.000001 0.000000 36 H -0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000000 7 8 9 10 11 12 1 C -0.001418 0.000523 0.000812 -0.000012 -0.000000 0.000001 2 H -0.000153 0.000173 -0.000023 0.000001 -0.000000 -0.000000 3 H -0.000203 0.004663 -0.000037 0.000000 0.000000 0.000000 4 H 0.004917 -0.000943 -0.000070 -0.000000 -0.000000 -0.000000 5 O -0.046653 -0.032785 -0.041937 0.000614 -0.000056 -0.000017 6 P 0.415231 0.645829 0.280390 -0.017565 -0.003890 0.002041 7 N 7.401275 -0.040154 -0.042700 0.001075 0.001813 -0.000080 8 O -0.040154 8.146189 -0.029610 -0.002364 -0.000318 0.000041 9 O -0.042700 -0.029610 8.517434 0.164253 -0.033100 -0.034760 10 C 0.001075 -0.002364 0.164253 4.872203 0.395863 0.396158 11 H 0.001813 -0.000318 -0.033100 0.395863 0.477852 -0.029259 12 H -0.000080 0.000041 -0.034760 0.396158 -0.029259 0.523103 13 H -0.000352 0.005202 -0.032750 0.395593 -0.029025 -0.028022 14 S 0.422375 -0.001626 0.005042 -0.001729 -0.000638 -0.000030 15 C -0.065538 -0.000034 -0.002233 0.000056 0.000113 -0.000003 16 O -0.069707 -0.000001 -0.000015 0.000002 -0.000005 -0.000000 17 O -0.064265 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0.352947 -0.000051 -0.000453 26 C -0.041639 0.280389 -0.030579 0.002354 -0.000036 -0.000807 27 C 0.006205 -0.056263 0.000350 -0.000082 -0.000000 0.000036 28 N -0.046614 -0.002230 0.000131 0.000017 0.000037 -0.000000 29 C 0.586621 -0.033818 0.007013 -0.000900 -0.000008 -0.000119 30 H 0.001494 -0.041243 -0.005161 -0.000069 0.000000 0.000033 31 H 0.003420 -0.037147 -0.002224 0.000120 0.000001 0.001386 32 H -0.001059 0.005011 0.000037 0.000000 -0.000000 0.000000 33 H 0.001716 -0.000728 0.000005 0.000000 -0.000000 -0.000000 34 H -0.010795 0.001236 -0.000095 0.000011 0.002037 0.000001 35 H 0.000649 -0.001056 -0.000229 -0.000014 -0.000001 0.000005 36 H -0.003791 0.000185 -0.000016 -0.000001 -0.000005 0.000000 25 26 27 28 29 30 1 C 0.000000 -0.000000 -0.000005 -0.000000 -0.000030 -0.000000 2 H 0.000000 -0.000004 -0.000001 -0.000004 0.000085 0.000000 3 H -0.000000 0.000000 0.000000 0.000000 -0.000002 0.000000 4 H -0.000002 0.000000 0.000000 0.000000 0.000005 0.000000 5 O -0.000002 0.000000 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0.000131 0.007013 -0.005161 22 C 0.352947 0.002354 -0.000082 0.000017 -0.000900 -0.000069 23 H -0.000051 -0.000036 -0.000000 0.000037 -0.000008 0.000000 24 H -0.000453 -0.000807 0.000036 -0.000000 -0.000119 0.000033 25 H 0.315747 -0.000054 0.000001 -0.000000 0.000000 0.000001 26 C -0.000054 5.194938 0.306195 -0.053055 -0.016023 0.398184 27 C 0.000001 0.306195 5.178702 0.111704 -0.028639 -0.041782 28 N -0.000000 -0.053055 0.111704 7.108805 0.166365 -0.001697 29 C 0.000000 -0.016023 -0.028639 0.166365 5.004272 0.000130 30 H 0.000001 0.398184 -0.041782 -0.001697 0.000130 0.445652 31 H -0.000001 0.404939 -0.031995 0.002837 -0.000557 -0.011763 32 H -0.000000 -0.034228 0.404279 -0.032428 0.003553 -0.001172 33 H 0.000000 0.003671 -0.018618 0.314357 -0.022650 -0.000116 34 H 0.000000 -0.000037 0.000812 -0.027570 0.367848 -0.000010 35 H 0.000000 -0.032618 0.398371 -0.037773 0.001328 0.002829 36 H 0.000000 -0.001782 -0.013244 0.297731 -0.015222 0.002080 31 32 33 34 35 36 1 C 0.000000 0.000000 0.000000 -0.000002 0.000011 -0.000000 2 H -0.000000 0.000000 -0.000001 -0.000003 0.000077 0.000000 3 H -0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.000000 4 H 0.000000 -0.000000 0.000000 0.000000 -0.000001 0.000000 5 O -0.000000 -0.000000 0.000001 0.000106 -0.000001 -0.000000 6 P -0.000000 0.000000 -0.000000 0.000061 0.000000 0.000000 7 N -0.000000 0.000000 -0.000000 0.000002 0.000000 0.000000 8 O 0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000000 9 O -0.000000 -0.000000 -0.000000 0.000178 -0.000000 -0.000000 10 C 0.000000 0.000000 0.000000 -0.000003 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 -0.000002 -0.000000 0.000000 13 H -0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000000 14 S 0.000000 0.000000 0.000000 0.000017 -0.000000 0.000000 15 C -0.000003 0.000000 0.000002 0.000210 -0.000003 0.000004 16 O 0.000000 -0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 -0.000000 0.000000 0.000001 -0.000000 -0.000000 18 C -0.000005 -0.000004 -0.000004 0.000805 -0.000135 -0.000101 19 C 0.003420 -0.001059 0.001716 -0.010795 0.000649 -0.003791 20 C -0.037147 0.005011 -0.000728 0.001236 -0.001056 0.000185 21 C -0.002224 0.000037 0.000005 -0.000095 -0.000229 -0.000016 22 C 0.000120 0.000000 0.000000 0.000011 -0.000014 -0.000001 23 H 0.000001 -0.000000 -0.000000 0.002037 -0.000001 -0.000005 24 H 0.001386 0.000000 -0.000000 0.000001 0.000005 0.000000 25 H -0.000001 -0.000000 0.000000 0.000000 0.000000 0.000000 26 C 0.404939 -0.034228 0.003671 -0.000037 -0.032618 -0.001782 27 C -0.031995 0.404279 -0.018618 0.000812 0.398371 -0.013244 28 N 0.002837 -0.032428 0.314357 -0.027570 -0.037773 0.297731 29 C -0.000557 0.003553 -0.022650 0.367848 0.001328 -0.015222 30 H -0.011763 -0.001172 -0.000116 -0.000010 0.002829 0.002080 31 H 0.398290 -0.002151 -0.000024 0.000003 -0.000986 -0.000049 32 H -0.002151 0.389499 -0.001970 -0.000005 -0.013410 -0.001503 33 H -0.000024 -0.001970 0.252427 -0.001371 -0.002531 -0.011912 34 H 0.000003 -0.000005 -0.001371 0.317435 -0.000019 0.000638 35 H -0.000986 -0.013410 -0.002531 -0.000019 0.399142 0.002450 36 H -0.000049 -0.001503 -0.011912 0.000638 0.002450 0.263076 Mulliken charges: 1 1 C -0.187487 2 H 0.128885 3 H 0.225875 4 H 0.184373 5 O -0.772121 6 P 1.639496 7 N -0.905683 8 O -0.694780 9 O -0.762056 10 C -0.201999 11 H 0.217485 12 H 0.171117 13 H 0.211866 14 S 1.639596 15 C -0.337799 16 O -0.668485 17 O -0.712369 18 C -0.037301 19 C 0.023087 20 C 0.090966 21 C -0.241693 22 C -0.049821 23 H 0.373016 24 H 0.288762 25 H 0.354619 26 C -0.382584 27 C -0.216113 28 N -0.801781 29 C 0.007224 30 H 0.252614 31 H 0.275908 32 H 0.285551 33 H 0.487747 34 H 0.348512 35 H 0.283914 36 H 0.481460 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.351647 5 O -0.772121 6 P 1.639496 7 N -0.905683 8 O -0.694780 9 O -0.762056 10 C 0.398468 14 S 1.639596 15 C -0.337799 16 O -0.668485 17 O -0.712369 18 C 0.335715 19 C 0.023087 20 C 0.090966 21 C 0.047070 22 C 0.304798 26 C 0.145937 27 C 0.353352 28 N 0.167426 29 C 0.355736 DipInt: DoE/N= T F RetVal/Mat= T F Init=T NMatP= 1 IDeriv=0 Min/MaxMlt= 0 4 Entering OneElI... OneElI was handed 2147185932 working-precision words. Multipole integrals L=0 to 4 MinM= 0 MaxM= 0. Requested accuracy = 0.1000D-12 ShPair: Thresh= 1.00D-13 NBox= 0 BxSize= 0.00D+00 RnKept= 1.81D+01 NSMCal= 6555 NSMKep= 5362 PrmmSu-InSpLW: IPartL= 0 NPrtUS= 1 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 0 NThAct= 1. PrSmSu: IncTry= 512 NBBP= 5362 NTPThr= 100 NPartT= 1 Incr= 53 LDynOK=F GPUOK=F. PrsmSu: NPrtUS= 1 ThrOK=F IAlg=2 LenDen= 0 ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 0. Prism: IPart= 0 DynPar=F LinDyn=F Incr= 53. PRISM was handed 2146710691 working-precision words and 5362 shell-pairs IPart= 0 NShTot= 5362 NBatch= 70 AvBLen= 76.6 PrsmSu-ThDecC: IPartSL= 0 0 NPrtUSL= 1 1 IThBeg= 0 IThEnd= 0 CPU= -1 GPU= -1 NThAct= 1. PrSmSu: NxtVal= 54. Electronic moments (au): -166.00000000 -12.51375399 -2.70301079 1.58117462 -3821.21712744 -1530.78215993 -762.19965910 11.78086995 0.31637475 -12.78324473 9403.47370771 -1416.17310984 81.07178604 -1240.95347672 2905.62217014 -906.79169768 -1101.10317238 1093.31323933 551.33129255 -863.14495129 -176354.85389720 -26469.43137286 -10824.24368064 -4363.59000170 -1479.66681062 -2904.25979602 819.32090727 -2015.79829680 -1718.60576668 -29634.68675371 -14848.63286695 -7741.56989463 4330.54526458 327.06547603 2282.48715923 Electronic spatial extent (au): = 6114.1989 DipInt: DoE/N= F T RetVal/Mat= T F Init=T NMatP= 1 IDeriv=0 Min/MaxMlt= 0 4 Nuclear moments (au): 167.00000000 -0.00000000 0.00000000 0.00000000 3783.01110934 1443.10719783 675.53558184 0.00000000 0.00000000 -0.00000000 -10035.87939165 1336.65355545 -76.20424852 1062.26716495 -3051.75552724 1029.76601744 1049.08567313 -1144.03397301 -541.75572158 890.44764321 167843.26106488 21493.37060265 8438.17253184 5683.35840631 1524.75571232 3078.58637866 -1023.98351633 1932.86774852 1616.76530556 27130.93378655 12580.99278761 6594.36919974 -4880.50039045 -318.80094281 -2257.06563903 Total moments (au): 1.00000000 -12.51375399 -2.70301079 1.58117462 -38.20601809 -87.67496210 -86.66407727 11.78086995 0.31637475 -12.78324473 -632.40568394 -79.51955439 4.86753751 -178.68631177 -146.13335710 122.97431976 -52.01749925 -50.72073368 9.57557096 27.30269193 -8511.59283231 -4976.06077021 -2386.07114880 1319.76840461 45.08890170 174.32658264 -204.66260906 -82.93054827 -101.84046111 -2503.75296716 -2267.64007934 -1147.20069489 -549.95512587 8.26453322 25.42152020 Traceless Quadrup. (au): 32.64233439 -16.82660961 -15.81572478 11.78086995 0.31637475 -12.78324473 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -31.8068 Y= -6.8704 Z= 4.0189 Tot= 32.7876 Quadrupole moment (field-independent basis, Debye-Ang): XX= -51.3884 YY= -117.9258 ZZ= -116.5662 XY= 15.8457 XZ= 0.4255 YZ= -17.1939 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 43.9051 YY= -22.6324 ZZ= -21.2727 XY= 15.8457 XZ= 0.4255 YZ= -17.1939 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -450.1220 YYY= -56.5990 ZZZ= 3.4645 XYY= -127.1820 XXY= -104.0121 XXZ= 87.5284 XZZ= -37.0241 YZZ= -36.1011 YYZ= 6.8155 XYZ= 19.4330 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3205.8740 YYYY= -1874.2231 ZZZZ= -898.7088 XXXY= 497.0881 XXXZ= 16.9826 YYYX= 65.6598 YYYZ= -77.0858 ZZZX= -31.2356 ZZZY= -38.3580 XXYY= -943.0334 XXZZ= -854.1020 YYZZ= -432.0908 XXYZ= -207.1395 YYXZ= 3.1128 ZZXY= 9.5750 N-N= 2.098781199803D+03 E-N=-8.063871380735D+03 KE= 1.644596759485D+03 Entering OneElI... OneElI was handed 2147242626 working-precision words. Calculate electrostatic properties NBasis = 340 MinDer = 0 MaxDer = 0 NGrid = 36 NMatD = 1 Requested accuracy = 0.1000D-12 ShPair: Thresh= 1.00D-13 NBox= 0 BxSize= 0.00D+00 RnKept= 1.69D+01 NSMCal= 6555 NSMKep= 4673 PrmmSu-InSpLW: IPartL= 0 NPrtUS= 12 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 11 NThAct= 12. PrSmSu: IncTry= 512 NBBP= 168228 NTPThr= 100 NPartT= 12 Incr= 140 LDynOK=F GPUOK=F. PrsmSu: NPrtUS= 12 ThrOK=T IAlg=2 LenDen= 0 ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 11. Prism: IPart= 0 DynPar=F LinDyn=F Incr= 140. PRISM was handed 178770238 working-precision words and 4673 shell-pairs PRISM was handed 178770238 working-precision words and 4673 shell-pairs PRISM was handed 178770238 working-precision words and 4673 shell-pairs PRISM was handed 178770238 working-precision words and 4673 shell-pairs PRISM was handed 178770238 working-precision words and 4673 shell-pairs PRISM was handed 178770238 working-precision words and 4673 shell-pairs PRISM was handed 178770238 working-precision words and 4673 shell-pairs PRISM was handed 178770238 working-precision words and 4673 shell-pairs PRISM was handed 178770238 working-precision words and 4673 shell-pairs PRISM was handed 178770238 working-precision words and 4673 shell-pairs PRISM was handed 178770238 working-precision words and 4673 shell-pairs PRISM was handed 178770238 working-precision words and 4673 shell-pairs IPart= 0 NShTot= 15192 NBatch= 422 AvBLen= 36.0 PrsmSu-ThDecC: IPartSL= 0 0 NPrtUSL= 12 1 IThBeg= 0 IThEnd= 11 CPU= -1 GPU= -1 NThAct= 12. IPart= 7 NShTot= 13716 NBatch= 381 AvBLen= 36.0 PrsmSu-ThDecC: IPartSL= 7 0 NPrtUSL= 12 1 IThBeg= 0 IThEnd= 11 CPU= -1 GPU= -1 NThAct= 11. IPart= 5 NShTot= 13968 NBatch= 388 AvBLen= 36.0 PrsmSu-ThDecC: IPartSL= 5 0 NPrtUSL= 12 1 IThBeg= 0 IThEnd= 11 CPU= -1 GPU= -1 NThAct= 10. IPart= 6 NShTot= 13860 NBatch= 385 AvBLen= 36.0 PrsmSu-ThDecC: IPartSL= 6 0 NPrtUSL= 12 1 IThBeg= 0 IThEnd= 11 CPU= -1 GPU= -1 NThAct= 9. IPart= 11 NShTot= 13212 NBatch= 367 AvBLen= 36.0 PrsmSu-ThDecC: IPartSL= 11 0 NPrtUSL= 12 1 IThBeg= 0 IThEnd= 11 CPU= -1 GPU= -1 NThAct= 8. IPart= 10 NShTot= 13356 NBatch= 371 AvBLen= 36.0 PrsmSu-ThDecC: IPartSL= 10 0 NPrtUSL= 12 1 IThBeg= 0 IThEnd= 11 CPU= -1 GPU= -1 NThAct= 7. IPart= 9 NShTot= 13392 NBatch= 372 AvBLen= 36.0 PrsmSu-ThDecC: IPartSL= 9 0 NPrtUSL= 12 1 IThBeg= 0 IThEnd= 11 CPU= -1 GPU= -1 NThAct= 6. IPart= 8 NShTot= 13500 NBatch= 375 AvBLen= 36.0 PrsmSu-ThDecC: IPartSL= 8 0 NPrtUSL= 12 1 IThBeg= 0 IThEnd= 11 CPU= -1 GPU= -1 NThAct= 5. IPart= 3 NShTot= 14400 NBatch= 400 AvBLen= 36.0 PrsmSu-ThDecC: IPartSL= 3 0 NPrtUSL= 12 1 IThBeg= 0 IThEnd= 11 CPU= -1 GPU= -1 NThAct= 4. IPart= 4 NShTot= 14184 NBatch= 394 AvBLen= 36.0 PrsmSu-ThDecC: IPartSL= 4 0 NPrtUSL= 12 1 IThBeg= 0 IThEnd= 11 CPU= -1 GPU= -1 NThAct= 3. IPart= 2 NShTot= 14544 NBatch= 404 AvBLen= 36.0 PrsmSu-ThDecC: IPartSL= 2 0 NPrtUSL= 12 1 IThBeg= 0 IThEnd= 11 CPU= -1 GPU= -1 NThAct= 2. IPart= 1 NShTot= 14904 NBatch= 414 AvBLen= 36.0 PrsmSu-ThDecC: IPartSL= 1 0 NPrtUSL= 12 1 IThBeg= 0 IThEnd= 11 CPU= -1 GPU= -1 NThAct= 1. PrSmSu: NxtVal= 1681. -------------------------------------------------------- Center ---- EFG at Nuclei ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.183806 0.222403 -0.406210 2 Atom -0.266276 0.128841 0.137435 3 Atom -0.014579 -0.092945 0.107524 4 Atom 0.149089 -0.148311 -0.000777 5 Atom -0.127059 1.204806 -1.077748 6 Atom 0.013019 0.287061 -0.300080 7 Atom 0.354019 -0.651893 0.297874 8 Atom -0.214670 0.119728 0.094942 9 Atom -0.240795 1.318504 -1.077710 10 Atom -0.191347 0.289917 -0.098570 11 Atom 0.088755 -0.227689 0.138934 12 Atom 0.090091 0.107602 -0.197693 13 Atom -0.073294 -0.011897 0.085192 14 Atom -1.001826 0.529446 0.472380 15 Atom 0.204725 -0.030672 -0.174053 16 Atom 0.580618 -0.988857 0.408239 17 Atom 0.554715 0.798497 -1.353212 18 Atom 0.184265 0.071026 -0.255290 19 Atom 0.143209 0.056131 -0.199340 20 Atom 0.126990 0.074486 -0.201476 21 Atom 0.092405 0.045226 -0.137631 22 Atom 0.327172 0.080839 -0.408011 23 Atom 0.005993 -0.004754 -0.001238 24 Atom -0.002429 -0.025042 0.027471 25 Atom 0.094648 -0.135985 0.041338 26 Atom -0.022994 -0.094870 0.117864 27 Atom 0.105842 0.128320 -0.234162 28 Atom -0.076727 0.031414 0.045313 29 Atom -0.186436 0.287574 -0.101138 30 Atom 0.047796 0.088537 -0.136333 31 Atom 0.065434 0.079898 -0.145332 32 Atom -0.257003 0.113378 0.143625 33 Atom 0.174685 -0.352932 0.178247 34 Atom -0.011128 -0.029987 0.041116 35 Atom 0.067579 0.081455 -0.149034 36 Atom 0.027298 0.164840 -0.192137 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.065447 -0.114355 -0.142725 2 Atom -0.134298 -0.057787 -0.022765 3 Atom 0.213814 0.072876 -0.097545 4 Atom -0.067160 0.037065 0.203663 5 Atom -0.490070 -0.612742 -0.668080 6 Atom -0.553146 -0.414964 0.299316 7 Atom 0.299489 0.227569 -0.381502 8 Atom 0.516076 0.271535 -0.320883 9 Atom 0.016441 -0.750603 0.454291 10 Atom 0.032083 -0.387261 0.055220 11 Atom -0.160271 -0.039154 -0.057509 12 Atom -0.062305 0.134579 0.154365 13 Atom 0.202347 0.107945 -0.107513 14 Atom -0.205537 0.035117 -0.139853 15 Atom 0.088265 0.059014 -0.170850 16 Atom -0.091562 -0.042498 0.937088 17 Atom -0.098037 -0.365676 0.134154 18 Atom 0.073923 0.177122 -0.567080 19 Atom 0.059019 0.105859 -0.187878 20 Atom 0.134926 0.042607 -0.273256 21 Atom 0.027672 0.073853 -0.228294 22 Atom 0.124162 0.152791 -0.634097 23 Atom 0.137156 -0.139814 0.156806 24 Atom 0.159198 -0.147199 0.169321 25 Atom -0.128162 0.080509 0.169013 26 Atom -0.055130 0.000259 -0.017650 27 Atom 0.146276 -0.322647 0.257152 28 Atom -0.066201 0.009510 -0.037863 29 Atom -0.081871 0.096274 -0.335044 30 Atom 0.072891 0.173623 -0.126681 31 Atom 0.069389 -0.165887 0.143920 32 Atom -0.129416 0.021233 0.022802 33 Atom 0.011810 -0.001904 -0.055030 34 Atom 0.153111 -0.143753 0.156575 35 Atom 0.088787 0.152373 -0.135670 36 Atom 0.048110 0.233304 -0.079255 -------------------------------------------------------- --------------------------------------------------------------------------------- Nuclear Quadrupole Coupling Constant in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.8900 4.275 1.525 1.426 -0.2786 0.8976 0.3416 7 N(14) Bbb 0.3337 -1.602 -0.572 -0.535 0.6361 0.4389 -0.6346 Bcc 0.5564 -2.672 -0.953 -0.891 0.7196 -0.0405 0.6932 Baa -0.1085 0.521 0.186 0.174 0.8972 0.4386 0.0525 28 N(14) Bbb 0.0151 -0.072 -0.026 -0.024 -0.3115 0.5439 0.7792 Bcc 0.0935 -0.449 -0.160 -0.150 -0.3132 0.7154 -0.6246 --------------------------------------------------------------------------------- No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Fri Aug 30 12:43:11 2024, MaxMem= 2147483648 cpu: 1.4 elap: 0.2 FitSet: NAtFit= 36 NAtPot= 36 NAtFrz= 0 MDM= 40 TotChg= 1.00000 Merz-Kollman atomic radii used. Atom Element Radius 1 6 1.50 2 1 1.20 3 1 1.20 4 1 1.20 5 8 1.40 6 15 1.80 7 7 1.50 8 8 1.40 9 8 1.40 10 6 1.50 11 1 1.20 12 1 1.20 13 1 1.20 14 16 1.75 15 6 1.50 16 8 1.40 17 8 1.40 18 6 1.50 19 6 1.50 20 6 1.50 21 6 1.50 22 6 1.50 23 1 1.20 24 1 1.20 25 1 1.20 26 6 1.50 27 6 1.50 28 7 1.50 29 6 1.50 30 1 1.20 31 1 1.20 32 1 1.20 33 1 1.20 34 1 1.20 35 1 1.20 36 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 0.556590 -1.795314 -2.341250 Atomic Center 2 is at -0.467345 -2.116680 -2.487559 Atomic Center 3 is at 1.231916 -2.585218 -2.631361 Atomic Center 4 is at 0.748763 -0.917101 -2.944974 Atomic Center 5 is at 0.705491 -1.498121 -0.961180 Atomic Center 6 is at 2.182164 -1.039888 -0.463816 Atomic Center 7 is at 2.226194 0.559767 -0.683058 Atomic Center 8 is at 3.243967 -1.800267 -1.090851 Atomic Center 9 is at 1.933946 -1.363498 1.082248 Atomic Center 10 is at 3.054322 -1.427400 1.971901 Atomic Center 11 is at 3.455642 -0.438325 2.128189 Atomic Center 12 is at 2.681028 -1.823020 2.904212 Atomic Center 13 is at 3.804739 -2.087080 1.564008 Atomic Center 14 is at 1.644865 1.694462 0.161633 Atomic Center 15 is at -0.149564 1.384943 0.126334 Atomic Center 16 is at 1.735074 2.964944 -0.493427 Atomic Center 17 is at 1.923547 1.631443 1.569857 Atomic Center 18 is at -0.663724 0.313214 0.787437 Atomic Center 19 is at -2.065182 -0.041089 0.623704 Atomic Center 20 is at -2.955889 0.825970 -0.154296 Atomic Center 21 is at -2.424753 1.906821 -0.743760 Atomic Center 22 is at -1.014540 2.175040 -0.620512 Atomic Center 23 is at -0.028201 -0.306584 1.394653 Atomic Center 24 is at -3.026156 2.578043 -1.327982 Atomic Center 25 is at -0.591871 3.025657 -1.127645 Atomic Center 26 is at -4.408678 0.432759 -0.214009 Atomic Center 27 is at -4.550411 -1.081854 -0.261692 Atomic Center 28 is at -3.828502 -1.691387 0.930885 Atomic Center 29 is at -2.461431 -1.205345 1.126230 Atomic Center 30 is at -4.933571 0.831446 0.651292 Atomic Center 31 is at -4.886146 0.848451 -1.091672 Atomic Center 32 is at -5.577889 -1.407823 -0.201909 Atomic Center 33 is at -3.808192 -2.699742 0.830543 Atomic Center 34 is at -1.828091 -1.869926 1.683015 Atomic Center 35 is at -4.083408 -1.506528 -1.138286 Atomic Center 36 is at -4.362005 -1.519769 1.778084 ESP Fit Center 37 is at -0.435300 -3.232315 -1.174552 ESP Fit Center 38 is at -0.062581 -3.427933 -1.174552 ESP Fit Center 39 is at 0.346123 -3.528670 -1.174552 ESP Fit Center 40 is at 0.767057 -3.528670 -1.174552 ESP Fit Center 41 is at 1.175761 -3.427933 -1.174552 ESP Fit Center 42 is at -1.105839 -0.795064 -1.537615 ESP Fit Center 43 is at -0.161532 -3.597666 -1.537615 ESP Fit Center 44 is at 0.242709 -3.709903 -1.537615 ESP Fit Center 45 is at 0.661627 -3.732616 -1.537615 ESP Fit Center 46 is at -0.350467 0.053848 -1.931560 ESP Fit Center 47 is at -0.704133 -0.166594 -1.931560 ESP Fit Center 48 is at -1.006185 -0.453716 -1.931560 ESP Fit Center 49 is at 0.040334 -3.789214 -1.931560 ESP Fit Center 50 is at -0.610107 -0.049228 -2.341250 ESP Fit Center 51 is at -0.928334 -0.310390 -2.341250 ESP Fit Center 52 is at 0.146900 -3.854964 -2.341250 ESP Fit Center 53 is at -1.006185 -0.453716 -2.750939 ESP Fit Center 54 is at 0.040334 -3.789214 -2.750939 ESP Fit Center 55 is at 2.451378 -1.378240 -3.144885 ESP Fit Center 56 is at -0.062581 -3.427933 -3.507947 ESP Fit Center 57 is at -0.692608 -0.992504 -3.826174 ESP Fit Center 58 is at -0.060270 -3.146049 -3.826174 ESP Fit Center 59 is at 1.723288 -1.795314 -4.087336 ESP Fit Center 60 is at -0.590242 -1.580934 -4.087336 ESP Fit Center 61 is at -0.146502 -2.726359 -4.087336 ESP Fit Center 62 is at 0.237308 -2.917474 -4.087336 ESP Fit Center 63 is at 1.360225 -1.795314 -4.281397 ESP Fit Center 64 is at -0.247045 -1.795314 -4.281397 ESP Fit Center 65 is at -0.139378 -2.197132 -4.281397 ESP Fit Center 66 is at 0.154772 -2.491283 -4.281397 ESP Fit Center 67 is at 0.556590 -2.598950 -4.281397 ESP Fit Center 68 is at 1.252559 -2.197132 -4.281397 ESP Fit Center 69 is at 0.966280 -1.795314 -4.400899 ESP Fit Center 70 is at 0.146900 -1.795314 -4.400899 ESP Fit Center 71 is at 0.351745 -2.150116 -4.400899 ESP Fit Center 72 is at 0.761435 -2.150116 -4.400899 ESP Fit Center 73 is at 0.556590 -1.795314 -4.441250 ESP Fit Center 74 is at -1.307345 -2.116680 -1.032636 ESP Fit Center 75 is at -1.194806 -2.536680 -1.032636 ESP Fit Center 76 is at -0.887345 -2.844141 -1.032636 ESP Fit Center 77 is at -1.477351 -1.491310 -1.299619 ESP Fit Center 78 is at -1.635057 -1.898396 -1.299619 ESP Fit Center 79 is at -1.635057 -2.334963 -1.299619 ESP Fit Center 80 is at -1.477351 -2.742049 -1.299619 ESP Fit Center 81 is at -1.183238 -3.064676 -1.299619 ESP Fit Center 82 is at -0.792440 -3.259270 -1.299619 ESP Fit Center 83 is at -1.194806 -0.856680 -1.647559 ESP Fit Center 84 is at -1.533879 -1.127081 -1.647559 ESP Fit Center 85 is at -1.778185 -1.485412 -1.647559 ESP Fit Center 86 is at -1.906017 -1.899835 -1.647559 ESP Fit Center 87 is at -1.906017 -2.333525 -1.647559 ESP Fit Center 88 is at -1.778185 -2.747947 -1.647559 ESP Fit Center 89 is at -1.533879 -3.106278 -1.647559 ESP Fit Center 90 is at -1.194806 -3.376680 -1.647559 ESP Fit Center 91 is at -0.791096 -3.535124 -1.647559 ESP Fit Center 92 is at -0.358618 -3.567534 -1.647559 ESP Fit Center 93 is at -1.278723 -0.711332 -2.052743 ESP Fit Center 94 is at -1.614806 -0.969218 -2.052743 ESP Fit Center 95 is at -1.872692 -1.305302 -2.052743 ESP Fit Center 96 is at -2.034806 -1.696680 -2.052743 ESP Fit Center 97 is at -2.090100 -2.116680 -2.052743 ESP Fit Center 98 is at -2.034806 -2.536680 -2.052743 ESP Fit Center 99 is at -1.872692 -2.928057 -2.052743 ESP Fit Center 100 is at -1.614806 -3.264141 -2.052743 ESP Fit Center 101 is at -1.278723 -3.522027 -2.052743 ESP Fit Center 102 is at -0.887345 -3.684141 -2.052743 ESP Fit Center 103 is at -0.467345 -3.739435 -2.052743 ESP Fit Center 104 is at -1.182654 -0.596570 -2.487559 ESP Fit Center 105 is at -1.538217 -0.822217 -2.487559 ESP Fit Center 106 is at -1.826493 -1.129201 -2.487559 ESP Fit Center 107 is at -2.029369 -1.498230 -2.487559 ESP Fit Center 108 is at -2.134098 -1.906120 -2.487559 ESP Fit Center 109 is at -2.134098 -2.327240 -2.487559 ESP Fit Center 110 is at -2.029369 -2.735129 -2.487559 ESP Fit Center 111 is at -1.826493 -3.104159 -2.487559 ESP Fit Center 112 is at -1.538217 -3.411142 -2.487559 ESP Fit Center 113 is at -1.182654 -3.636789 -2.487559 ESP Fit Center 114 is at -0.782145 -3.766922 -2.487559 ESP Fit Center 115 is at -0.361857 -3.793365 -2.487559 ESP Fit Center 116 is at -1.278723 -0.711332 -2.922375 ESP Fit Center 117 is at -1.614806 -0.969218 -2.922375 ESP Fit Center 118 is at -1.872692 -1.305302 -2.922375 ESP Fit Center 119 is at -2.034806 -1.696680 -2.922375 ESP Fit Center 120 is at -2.090100 -2.116680 -2.922375 ESP Fit Center 121 is at -2.034806 -2.536680 -2.922375 ESP Fit Center 122 is at -1.872692 -2.928057 -2.922375 ESP Fit Center 123 is at -1.614806 -3.264141 -2.922375 ESP Fit Center 124 is at -1.278723 -3.522027 -2.922375 ESP Fit Center 125 is at -0.887345 -3.684141 -2.922375 ESP Fit Center 126 is at -0.467345 -3.739435 -2.922375 ESP Fit Center 127 is at -1.194806 -0.856680 -3.327559 ESP Fit Center 128 is at -1.533879 -1.127081 -3.327559 ESP Fit Center 129 is at -1.778185 -1.485412 -3.327559 ESP Fit Center 130 is at -1.906017 -1.899835 -3.327559 ESP Fit Center 131 is at -1.906017 -2.333525 -3.327559 ESP Fit Center 132 is at -1.778185 -2.747947 -3.327559 ESP Fit Center 133 is at -1.533879 -3.106278 -3.327559 ESP Fit Center 134 is at -1.194806 -3.376680 -3.327559 ESP Fit Center 135 is at -0.791096 -3.535124 -3.327559 ESP Fit Center 136 is at -0.358618 -3.567534 -3.327559 ESP Fit Center 137 is at -1.183238 -1.168684 -3.675498 ESP Fit Center 138 is at -1.477351 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379 is at 4.285843 0.559767 -0.273368 ESP Fit Center 380 is at 4.243682 0.974371 -0.273368 ESP Fit Center 381 is at 4.118924 1.372001 -0.273368 ESP Fit Center 382 is at 4.326194 0.559767 -0.683058 ESP Fit Center 383 is at 4.285843 0.969456 -0.683058 ESP Fit Center 384 is at 4.166341 1.363402 -0.683058 ESP Fit Center 385 is at 3.972280 1.726464 -0.683058 ESP Fit Center 386 is at 4.285843 0.559767 -1.092747 ESP Fit Center 387 is at 4.243682 0.974371 -1.092747 ESP Fit Center 388 is at 4.118924 1.372001 -1.092747 ESP Fit Center 389 is at 3.916678 1.736379 -1.092747 ESP Fit Center 390 is at 4.166341 0.559767 -1.486693 ESP Fit Center 391 is at 4.120981 0.976841 -1.486693 ESP Fit Center 392 is at 3.987023 1.374413 -1.486693 ESP Fit Center 393 is at 3.770731 1.733894 -1.486693 ESP Fit Center 394 is at 3.482218 2.038473 -1.486693 ESP Fit Center 395 is at 3.972280 0.559767 -1.849755 ESP Fit Center 396 is at 3.921542 0.977632 -1.849755 ESP Fit Center 397 is at 3.772276 1.371213 -1.849755 ESP Fit 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ESP Fit Center 417 is at 1.079361 0.774147 -2.429144 ESP Fit Center 418 is at 3.314107 0.138307 -2.429144 ESP Fit Center 419 is at 3.029829 0.559767 -2.623205 ESP Fit Center 420 is at 2.922162 0.961584 -2.623205 ESP Fit Center 421 is at 2.628011 1.255735 -2.623205 ESP Fit Center 422 is at 2.226194 1.363402 -2.623205 ESP Fit Center 423 is at 1.824376 1.255735 -2.623205 ESP Fit Center 424 is at 1.530225 0.961584 -2.623205 ESP Fit Center 425 is at 2.922162 0.157949 -2.623205 ESP Fit Center 426 is at 2.635883 0.559767 -2.742707 ESP Fit Center 427 is at 2.431038 0.914568 -2.742707 ESP Fit Center 428 is at 2.021349 0.914568 -2.742707 ESP Fit Center 429 is at 1.816504 0.559767 -2.742707 ESP Fit Center 430 is at 2.021349 0.204965 -2.742707 ESP Fit Center 431 is at 2.431038 0.204965 -2.742707 ESP Fit Center 432 is at 2.226194 0.559767 -2.783058 ESP Fit Center 433 is at 4.641530 -1.389906 0.220645 ESP Fit Center 434 is at 3.451258 -3.242005 0.220645 ESP Fit Center 435 is at 3.849046 -3.125204 0.220645 ESP Fit Center 436 is at 4.941377 -1.800267 -0.110851 ESP Fit Center 437 is at 4.888050 -1.378139 -0.110851 ESP Fit Center 438 is at 4.731419 -0.982534 -0.110851 ESP Fit Center 439 is at 2.925904 -3.467611 -0.110851 ESP Fit Center 440 is at 3.350548 -3.494328 -0.110851 ESP Fit Center 441 is at 3.768496 -3.414600 -0.110851 ESP Fit Center 442 is at 4.153485 -3.233438 -0.110851 ESP Fit Center 443 is at 4.481326 -2.962224 -0.110851 ESP Fit Center 444 is at 4.731419 -2.618001 -0.110851 ESP Fit Center 445 is at 4.888050 -2.222396 -0.110851 ESP Fit Center 446 is at 5.108038 -1.800267 -0.485178 ESP Fit Center 447 is at 5.061302 -1.385473 -0.485178 ESP Fit Center 448 is at 4.923437 -0.991477 -0.485178 ESP Fit Center 449 is at 4.701356 -0.638038 -0.485178 ESP Fit Center 450 is at 2.829172 -3.617602 -0.485178 ESP Fit Center 451 is at 3.243967 -3.664338 -0.485178 ESP Fit Center 452 is at 3.658762 -3.617602 -0.485178 ESP Fit Center 453 is at 4.052757 -3.479737 -0.485178 ESP Fit Center 454 is at 4.406196 -3.257657 -0.485178 ESP Fit Center 455 is at 4.701356 -2.962496 -0.485178 ESP Fit Center 456 is at 4.923437 -2.609057 -0.485178 ESP Fit Center 457 is at 5.061302 -2.215062 -0.485178 ESP Fit Center 458 is at 5.193230 -1.800267 -0.885975 ESP Fit Center 459 is at 5.147657 -1.381233 -0.885975 ESP Fit Center 460 is at 5.013070 -0.981793 -0.885975 ESP Fit Center 461 is at 4.795762 -0.620624 -0.885975 ESP Fit Center 462 is at 2.522470 -3.611087 -0.885975 ESP Fit Center 463 is at 2.928611 -3.723852 -0.885975 ESP Fit Center 464 is at 3.349498 -3.746672 -0.885975 ESP Fit Center 465 is at 3.765450 -3.678480 -0.885975 ESP Fit Center 466 is at 4.157018 -3.522465 -0.885975 ESP Fit Center 467 is at 4.505893 -3.285922 -0.885975 ESP Fit Center 468 is at 4.795762 -2.979911 -0.885975 ESP Fit Center 469 is at 5.013070 -2.618742 -0.885975 ESP Fit Center 470 is at 5.147657 -2.219301 -0.885975 ESP Fit Center 471 is at 5.193230 -1.800267 -1.295727 ESP Fit Center 472 is at 5.147657 -1.381233 -1.295727 ESP Fit Center 473 is at 5.013070 -0.981793 -1.295727 ESP Fit Center 474 is at 4.795762 -0.620624 -1.295727 ESP Fit Center 475 is at 4.505893 -0.314613 -1.295727 ESP Fit Center 476 is at 2.522470 -3.611087 -1.295727 ESP Fit Center 477 is at 2.928611 -3.723852 -1.295727 ESP Fit Center 478 is at 3.349498 -3.746672 -1.295727 ESP Fit Center 479 is at 3.765450 -3.678480 -1.295727 ESP Fit Center 480 is at 4.157018 -3.522465 -1.295727 ESP Fit Center 481 is at 4.505893 -3.285922 -1.295727 ESP Fit Center 482 is at 4.795762 -2.979911 -1.295727 ESP Fit Center 483 is at 5.013070 -2.618742 -1.295727 ESP Fit Center 484 is at 5.147657 -2.219301 -1.295727 ESP Fit Center 485 is at 5.108038 -1.800267 -1.696524 ESP Fit Center 486 is at 5.061302 -1.385473 -1.696524 ESP Fit Center 487 is at 4.923437 -0.991477 -1.696524 ESP Fit Center 488 is at 4.701356 -0.638038 -1.696524 ESP Fit Center 489 is at 4.406196 -0.342878 -1.696524 ESP Fit Center 490 is at 2.435177 -3.479737 -1.696524 ESP Fit Center 491 is at 2.829172 -3.617602 -1.696524 ESP Fit Center 492 is at 3.243967 -3.664338 -1.696524 ESP Fit Center 493 is at 3.658762 -3.617602 -1.696524 ESP Fit Center 494 is at 4.052757 -3.479737 -1.696524 ESP Fit Center 495 is at 4.406196 -3.257657 -1.696524 ESP Fit Center 496 is at 4.701356 -2.962496 -1.696524 ESP Fit Center 497 is at 4.923437 -2.609057 -1.696524 ESP Fit Center 498 is at 5.061302 -2.215062 -1.696524 ESP Fit Center 499 is at 4.941377 -1.800267 -2.070851 ESP Fit Center 500 is at 4.888050 -1.378139 -2.070851 ESP Fit Center 501 is at 4.731419 -0.982534 -2.070851 ESP Fit Center 502 is at 4.481326 -0.638310 -2.070851 ESP Fit Center 503 is at 4.153485 -0.367097 -2.070851 ESP Fit Center 504 is at 2.925904 -3.467611 -2.070851 ESP Fit Center 505 is at 3.350548 -3.494328 -2.070851 ESP Fit Center 506 is at 3.768496 -3.414600 -2.070851 ESP Fit Center 507 is at 4.153485 -3.233438 -2.070851 ESP Fit Center 508 is at 4.481326 -2.962224 -2.070851 ESP Fit Center 509 is at 4.731419 -2.618001 -2.070851 ESP Fit Center 510 is at 4.888050 -2.222396 -2.070851 ESP Fit Center 511 is at 4.700531 -1.800267 -2.402347 ESP Fit Center 512 is at 4.641530 -1.389906 -2.402347 ESP Fit Center 513 is at 4.469307 -1.012789 -2.402347 ESP Fit Center 514 is at 4.197814 -0.699470 -2.402347 ESP Fit Center 515 is at 3.849046 -0.475330 -2.402347 ESP Fit Center 516 is at 3.036676 -3.242005 -2.402347 ESP Fit Center 517 is at 3.451258 -3.242005 -2.402347 ESP Fit Center 518 is at 3.849046 -3.125204 -2.402347 ESP Fit Center 519 is at 4.197814 -2.901065 -2.402347 ESP Fit Center 520 is at 4.469307 -2.587745 -2.402347 ESP Fit Center 521 is at 4.641530 -2.210629 -2.402347 ESP Fit Center 522 is at 4.396026 -1.800267 -2.676524 ESP Fit Center 523 is at 4.318230 -1.384096 -2.676524 ESP Fit Center 524 is at 4.095349 -1.024130 -2.676524 ESP Fit Center 525 is at 3.757484 -0.768986 -2.676524 ESP Fit Center 526 is at 3.350266 -0.653123 -2.676524 ESP Fit Center 527 is at 2.928691 -2.908347 -2.676524 ESP Fit Center 528 is at 3.350266 -2.947412 -2.676524 ESP Fit Center 529 is at 3.757484 -2.831548 -2.676524 ESP Fit Center 530 is at 4.095349 -2.576405 -2.676524 ESP Fit Center 531 is at 4.318230 -2.216439 -2.676524 ESP Fit Center 532 is at 4.041171 -1.800267 -2.881400 ESP Fit Center 533 is at 3.934366 -1.401665 -2.881400 ESP Fit Center 534 is at 3.642569 -1.109869 -2.881400 ESP Fit Center 535 is at 3.243967 -1.003064 -2.881400 ESP Fit Center 536 is at 3.243967 -2.597471 -2.881400 ESP Fit Center 537 is at 3.642569 -2.490666 -2.881400 ESP Fit Center 538 is at 3.934366 -2.198869 -2.881400 ESP Fit Center 539 is at 3.651474 -1.800267 -3.008020 ESP Fit Center 540 is at 3.447720 -1.447356 -3.008020 ESP Fit Center 541 is at 3.040214 -1.447356 -3.008020 ESP Fit Center 542 is at 2.836460 -1.800267 -3.008020 ESP Fit Center 543 is at 3.040214 -2.153179 -3.008020 ESP Fit Center 544 is at 3.447720 -2.153179 -3.008020 ESP Fit Center 545 is at 3.243967 -1.800267 -3.050851 ESP Fit Center 546 is at 1.239676 -0.444135 2.667922 ESP Fit Center 547 is at 0.801503 -1.151807 2.667922 ESP Fit Center 548 is at 0.801503 -1.575188 2.667922 ESP Fit Center 549 is at 0.954446 -1.969979 2.667922 ESP Fit Center 550 is at 0.536384 -1.773859 2.393744 ESP Fit Center 551 is at 0.708607 -2.150976 2.393744 ESP Fit Center 552 is at 0.980100 -2.464295 2.393744 ESP Fit Center 553 is at 1.328868 -2.688435 2.393744 ESP Fit Center 554 is at 0.355735 -1.988356 2.062248 ESP Fit Center 555 is at 0.560713 -2.361210 2.062248 ESP Fit Center 556 is at 0.851977 -2.671374 2.062248 ESP Fit Center 557 is at 1.211225 -2.899360 2.062248 ESP Fit Center 558 is at 1.615884 -3.030842 2.062248 ESP Fit Center 559 is at 0.254477 -2.172288 1.687922 ESP Fit Center 560 is at 0.476557 -2.525727 1.687922 ESP Fit Center 561 is at 0.771717 -2.820887 1.687922 ESP Fit Center 562 is at 1.125156 -3.042967 1.687922 ESP Fit Center 563 is at 1.519152 -3.180832 1.687922 ESP Fit Center 564 is at 1.933946 -3.227569 1.687922 ESP Fit Center 565 is at 0.086721 -1.985900 1.287124 ESP Fit Center 566 is at 0.263707 -2.368448 1.287124 ESP Fit Center 567 is at 0.518790 -2.704005 1.287124 ESP Fit Center 568 is at 0.840045 -2.976881 1.287124 ESP Fit Center 569 is at 1.212450 -3.174318 1.287124 ESP Fit Center 570 is at 1.618591 -3.287082 1.287124 ESP Fit Center 571 is at 2.039477 -3.309902 1.287124 ESP Fit Center 572 is at 0.086721 -1.985900 0.877372 ESP Fit Center 573 is at 0.263707 -2.368448 0.877372 ESP Fit Center 574 is at 0.518790 -2.704005 0.877372 ESP Fit Center 575 is at 0.840045 -2.976881 0.877372 ESP Fit Center 576 is at 1.212450 -3.174318 0.877372 ESP Fit Center 577 is at 1.618591 -3.287082 0.877372 ESP Fit Center 578 is at 2.039477 -3.309902 0.877372 ESP Fit Center 579 is at 2.455430 -3.241710 0.877372 ESP Fit Center 580 is at 4.221020 -1.427400 3.717987 ESP Fit Center 581 is at 4.142235 -1.005940 3.717987 ESP Fit Center 582 is at 2.735040 -0.305240 3.717987 ESP Fit Center 583 is at 4.539246 -1.427400 3.456825 ESP Fit Center 584 is at 4.479096 -1.009048 3.456825 ESP Fit Center 585 is at 2.437462 -0.076665 3.456825 ESP Fit Center 586 is at 2.081904 -0.305169 3.456825 ESP Fit Center 587 is at 4.303520 -2.230210 3.456825 ESP Fit Center 588 is at 4.479096 -1.845751 3.456825 ESP Fit Center 589 is at 4.800408 -1.427400 3.138598 ESP Fit Center 590 is at 4.749670 -1.009534 3.138598 ESP Fit Center 591 is at 2.062432 0.009601 3.138598 ESP Fit Center 592 is at 1.747358 -0.269530 3.138598 ESP Fit Center 593 is at 1.508240 -0.615953 3.138598 ESP Fit Center 594 is at 4.046212 -2.864401 3.138598 ESP Fit Center 595 is at 4.361286 -2.585269 3.138598 ESP Fit Center 596 is at 4.600405 -2.238846 3.138598 ESP Fit Center 597 is at 4.749670 -1.845266 3.138598 ESP Fit Center 598 is at 4.994469 -1.427400 2.775536 ESP Fit Center 599 is at 4.949110 -1.010325 2.775536 ESP Fit Center 600 is at 1.645784 -0.093162 2.775536 ESP Fit Center 601 is at 1.391893 -0.427149 2.775536 ESP Fit Center 602 is at 3.573366 -3.296828 2.775536 ESP Fit Center 603 is at 4.949110 -1.844474 2.775536 ESP Fit Center 604 is at 5.071810 -1.012795 2.381590 ESP Fit Center 605 is at 2.538066 -3.421299 2.381590 ESP Fit Center 606 is at 2.950003 -3.484405 2.381590 ESP Fit Center 607 is at 5.113971 -1.017710 1.971901 ESP Fit Center 608 is at 1.887625 -3.173486 1.971901 ESP Fit Center 609 is at 2.250687 -3.367547 1.971901 ESP Fit Center 610 is at 2.644632 -3.487049 1.971901 ESP Fit Center 611 is at 2.147265 -3.276562 1.562211 ESP Fit Center 612 is at 2.538066 -3.421299 1.562211 ESP Fit Center 613 is at 2.740441 -3.341988 1.168265 ESP Fit Center 614 is at 4.600405 -0.615953 0.805203 ESP Fit Center 615 is at 3.455642 -0.438325 3.808189 ESP Fit Center 616 is at 3.890458 -0.438325 3.750944 ESP Fit Center 617 is at 3.673050 -0.061763 3.750944 ESP Fit Center 618 is at 3.238234 -0.061763 3.750944 ESP Fit Center 619 is at 4.295642 -0.438325 3.583111 ESP Fit Center 620 is at 4.183103 -0.018325 3.583111 ESP Fit Center 621 is at 3.875642 0.289136 3.583111 ESP Fit Center 622 is at 3.455642 0.401675 3.583111 ESP Fit Center 623 is at 3.035642 0.289136 3.583111 ESP Fit Center 624 is at 2.728180 -0.018325 3.583111 ESP Fit Center 625 is at 4.643581 -0.438325 3.316128 ESP Fit Center 626 is at 4.563362 -0.009192 3.316128 ESP Fit Center 627 is at 4.333540 0.361985 3.316128 ESP Fit Center 628 is at 3.985152 0.625075 3.316128 ESP Fit Center 629 is at 3.565251 0.744547 3.316128 ESP Fit Center 630 is at 3.130547 0.704266 3.316128 ESP Fit Center 631 is at 2.739748 0.509671 3.316128 ESP Fit Center 632 is at 2.445635 0.187045 3.316128 ESP Fit Center 633 is at 4.910564 -0.438325 2.968189 ESP Fit Center 634 is at 4.845926 -0.009479 2.968189 ESP Fit Center 635 is at 4.657755 0.381262 2.968189 ESP Fit Center 636 is at 4.362771 0.699180 2.968189 ESP Fit Center 637 is at 3.987185 0.916024 2.968189 ESP Fit Center 638 is at 3.564368 1.012530 2.968189 ESP Fit Center 639 is at 2.144802 0.192942 2.968189 ESP Fit Center 640 is at 4.845926 -0.867171 2.968189 ESP Fit Center 641 is at 5.078397 -0.438325 2.563005 ESP Fit Center 642 is at 5.023103 -0.018325 2.563005 ESP Fit Center 643 is at 4.860989 0.373053 2.563005 ESP Fit Center 644 is at 4.603103 0.709136 2.563005 ESP Fit Center 645 is at 4.267019 0.967023 2.563005 ESP Fit Center 646 is at 3.875642 1.129136 2.563005 ESP Fit Center 647 is at 5.023103 -0.858325 2.563005 ESP Fit Center 648 is at 5.135642 -0.438325 2.128189 ESP Fit Center 649 is at 5.082862 -0.020526 2.128189 ESP Fit Center 650 is at 4.927837 0.371021 2.128189 ESP Fit Center 651 is at 4.680309 0.711714 2.128189 ESP Fit Center 652 is at 4.355831 0.980146 2.128189 ESP Fit Center 653 is at 3.974790 1.159450 2.128189 ESP Fit Center 654 is at 5.082862 -0.856124 2.128189 ESP Fit Center 655 is at 5.078397 -0.438325 1.693373 ESP Fit Center 656 is at 5.023103 -0.018325 1.693373 ESP Fit Center 657 is at 4.860989 0.373053 1.693373 ESP Fit Center 658 is at 4.603103 0.709136 1.693373 ESP Fit Center 659 is at 4.267019 0.967023 1.693373 ESP Fit Center 660 is at 3.875642 1.129136 1.693373 ESP Fit Center 661 is at 4.910564 -0.438325 1.288189 ESP Fit Center 662 is at 4.845926 -0.009479 1.288189 ESP Fit Center 663 is at 4.657755 0.381262 1.288189 ESP Fit Center 664 is at 4.362771 0.699180 1.288189 ESP Fit Center 665 is at 3.987185 0.916024 1.288189 ESP Fit Center 666 is at 4.643581 -0.438325 0.940249 ESP Fit Center 667 is at 4.563362 -0.009192 0.940249 ESP Fit Center 668 is at 4.333540 0.361985 0.940249 ESP Fit Center 669 is at 3.985152 0.625075 0.940249 ESP Fit Center 670 is at 2.681028 -1.823020 4.584212 ESP Fit Center 671 is at 3.115844 -1.823020 4.526967 ESP Fit Center 672 is at 2.898436 -1.446458 4.526967 ESP Fit Center 673 is at 2.463620 -1.446458 4.526967 ESP Fit Center 674 is at 2.246212 -1.823020 4.526967 ESP Fit Center 675 is at 2.463620 -2.199582 4.526967 ESP Fit Center 676 is at 2.898436 -2.199582 4.526967 ESP Fit Center 677 is at 3.521028 -1.823020 4.359135 ESP Fit Center 678 is at 3.408489 -1.403020 4.359135 ESP Fit Center 679 is at 3.101028 -1.095559 4.359135 ESP Fit Center 680 is at 2.681028 -0.983020 4.359135 ESP Fit Center 681 is at 2.261028 -1.095559 4.359135 ESP Fit Center 682 is at 1.953566 -1.403020 4.359135 ESP Fit Center 683 is at 1.841028 -1.823020 4.359135 ESP Fit Center 684 is at 1.953566 -2.243020 4.359135 ESP Fit Center 685 is at 2.261028 -2.550481 4.359135 ESP Fit Center 686 is at 2.681028 -2.663020 4.359135 ESP Fit Center 687 is at 3.101028 -2.550481 4.359135 ESP Fit Center 688 is at 3.408489 -2.243020 4.359135 ESP Fit Center 689 is at 3.868967 -1.823020 4.092151 ESP Fit Center 690 is at 3.788748 -1.393887 4.092151 ESP Fit Center 691 is at 3.558926 -1.022710 4.092151 ESP Fit Center 692 is at 3.210538 -0.759620 4.092151 ESP Fit Center 693 is at 2.790637 -0.640148 4.092151 ESP Fit Center 694 is at 2.355933 -0.680429 4.092151 ESP Fit Center 695 is at 1.965134 -0.875024 4.092151 ESP Fit Center 696 is at 1.671021 -1.197650 4.092151 ESP Fit Center 697 is at 1.513315 -1.604737 4.092151 ESP Fit Center 698 is at 1.513315 -2.041303 4.092151 ESP Fit Center 699 is at 1.671021 -2.448389 4.092151 ESP Fit Center 700 is at 1.965134 -2.771016 4.092151 ESP Fit Center 701 is at 2.355933 -2.965611 4.092151 ESP Fit Center 702 is at 2.790637 -3.005892 4.092151 ESP Fit Center 703 is at 3.210538 -2.886420 4.092151 ESP Fit Center 704 is at 3.558926 -2.623330 4.092151 ESP Fit Center 705 is at 3.788748 -2.252153 4.092151 ESP Fit Center 706 is at 4.135951 -1.823020 3.744212 ESP Fit Center 707 is at 2.357277 -0.404575 3.744212 ESP Fit Center 708 is at 1.953566 -0.563020 3.744212 ESP Fit Center 709 is at 1.614494 -0.833421 3.744212 ESP Fit Center 710 is at 1.370188 -1.191753 3.744212 ESP Fit Center 711 is at 1.242355 -1.606175 3.744212 ESP Fit Center 712 is at 1.242355 -2.039865 3.744212 ESP Fit Center 713 is at 1.370188 -2.454287 3.744212 ESP Fit Center 714 is at 1.614494 -2.812619 3.744212 ESP Fit Center 715 is at 1.953566 -3.083020 3.744212 ESP Fit Center 716 is at 2.357277 -3.241465 3.744212 ESP Fit Center 717 is at 2.789754 -3.273874 3.744212 ESP Fit Center 718 is at 3.212571 -3.177369 3.744212 ESP Fit Center 719 is at 3.588157 -2.960524 3.744212 ESP Fit Center 720 is at 3.883141 -2.642607 3.744212 ESP Fit Center 721 is at 4.071312 -2.251866 3.744212 ESP Fit Center 722 is at 1.533566 -0.675559 3.339028 ESP Fit Center 723 is at 1.275680 -1.011642 3.339028 ESP Fit Center 724 is at 1.113566 -1.403020 3.339028 ESP Fit Center 725 is at 1.058272 -1.823020 3.339028 ESP Fit Center 726 is at 1.113566 -2.243020 3.339028 ESP Fit Center 727 is at 1.275680 -2.634398 3.339028 ESP Fit Center 728 is at 1.533566 -2.970481 3.339028 ESP Fit Center 729 is at 1.869650 -3.228367 3.339028 ESP Fit Center 730 is at 2.261028 -3.390481 3.339028 ESP Fit Center 731 is at 2.681028 -3.445775 3.339028 ESP Fit Center 732 is at 3.101028 -3.390481 3.339028 ESP Fit Center 733 is at 3.492406 -3.228367 3.339028 ESP Fit Center 734 is at 3.828489 -2.970481 3.339028 ESP Fit Center 735 is at 1.119003 -1.204571 2.904212 ESP Fit Center 736 is at 1.014275 -1.612460 2.904212 ESP Fit Center 737 is at 1.014275 -2.033580 2.904212 ESP Fit Center 738 is at 1.119003 -2.441469 2.904212 ESP Fit Center 739 is at 1.321879 -2.810499 2.904212 ESP Fit Center 740 is at 1.610156 -3.117482 2.904212 ESP Fit Center 741 is at 1.965719 -3.343129 2.904212 ESP Fit Center 742 is at 2.366227 -3.473263 2.904212 ESP Fit Center 743 is at 2.786516 -3.499705 2.904212 ESP Fit Center 744 is at 3.200176 -3.420795 2.904212 ESP Fit Center 745 is at 3.581217 -3.241491 2.904212 ESP Fit Center 746 is at 1.275680 -2.634398 2.469396 ESP Fit Center 747 is at 1.533566 -2.970481 2.469396 ESP Fit Center 748 is at 1.869650 -3.228367 2.469396 ESP Fit Center 749 is at 2.261028 -3.390481 2.469396 ESP Fit Center 750 is at 2.681028 -3.445775 2.469396 ESP Fit Center 751 is at 4.532200 -2.507080 3.018930 ESP Fit Center 752 is at 4.992678 -2.087080 2.751947 ESP Fit Center 753 is at 3.914348 -3.269952 2.751947 ESP Fit Center 754 is at 4.334249 -3.150479 2.751947 ESP Fit Center 755 is at 4.682636 -2.887389 2.751947 ESP Fit Center 756 is at 4.912459 -2.516213 2.751947 ESP Fit Center 757 is at 5.259661 -2.087080 2.404008 ESP Fit Center 758 is at 5.195023 -1.658234 2.404008 ESP Fit Center 759 is at 3.480988 -3.505524 2.404008 ESP Fit Center 760 is at 3.913465 -3.537934 2.404008 ESP Fit Center 761 is at 4.336281 -3.441429 2.404008 ESP Fit Center 762 is at 4.711868 -3.224584 2.404008 ESP Fit Center 763 is at 5.006852 -2.906667 2.404008 ESP Fit Center 764 is at 5.195023 -2.515926 2.404008 ESP Fit Center 765 is at 5.427494 -2.087080 1.998824 ESP Fit Center 766 is at 5.372200 -1.667080 1.998824 ESP Fit Center 767 is at 5.210086 -1.275702 1.998824 ESP Fit Center 768 is at 3.384739 -3.654541 1.998824 ESP Fit Center 769 is at 3.804739 -3.709835 1.998824 ESP Fit Center 770 is at 4.224739 -3.654541 1.998824 ESP Fit Center 771 is at 4.616116 -3.492427 1.998824 ESP Fit Center 772 is at 4.952200 -3.234541 1.998824 ESP Fit Center 773 is at 5.210086 -2.898457 1.998824 ESP Fit Center 774 is at 5.372200 -2.507080 1.998824 ESP Fit Center 775 is at 5.484739 -2.087080 1.564008 ESP Fit Center 776 is at 5.431958 -1.669281 1.564008 ESP Fit Center 777 is at 5.276934 -1.277734 1.564008 ESP Fit Center 778 is at 3.089429 -3.607189 1.564008 ESP Fit Center 779 is at 3.489938 -3.737322 1.564008 ESP Fit Center 780 is at 3.910227 -3.763765 1.564008 ESP Fit Center 781 is at 4.323887 -3.684855 1.564008 ESP Fit Center 782 is at 4.704928 -3.505551 1.564008 ESP Fit Center 783 is at 5.029406 -3.237119 1.564008 ESP Fit Center 784 is at 5.276934 -2.896426 1.564008 ESP Fit Center 785 is at 5.431958 -2.504879 1.564008 ESP Fit Center 786 is at 5.427494 -2.087080 1.129192 ESP Fit Center 787 is at 5.372200 -1.667080 1.129192 ESP Fit Center 788 is at 5.210086 -1.275702 1.129192 ESP Fit Center 789 is at 4.952200 -0.939618 1.129192 ESP Fit Center 790 is at 2.993361 -3.492427 1.129192 ESP Fit Center 791 is at 3.384739 -3.654541 1.129192 ESP Fit Center 792 is at 3.804739 -3.709835 1.129192 ESP Fit Center 793 is at 4.224739 -3.654541 1.129192 ESP Fit Center 794 is at 4.616116 -3.492427 1.129192 ESP Fit Center 795 is at 4.952200 -3.234541 1.129192 ESP Fit Center 796 is at 5.210086 -2.898457 1.129192 ESP Fit Center 797 is at 5.372200 -2.507080 1.129192 ESP Fit Center 798 is at 5.259661 -2.087080 0.724008 ESP Fit Center 799 is at 5.195023 -1.658234 0.724008 ESP Fit Center 800 is at 5.006852 -1.267493 0.724008 ESP Fit Center 801 is at 4.711868 -0.949575 0.724008 ESP Fit Center 802 is at 3.077277 -3.347080 0.724008 ESP Fit Center 803 is at 3.480988 -3.505524 0.724008 ESP Fit Center 804 is at 3.913465 -3.537934 0.724008 ESP Fit Center 805 is at 4.336281 -3.441429 0.724008 ESP Fit Center 806 is at 4.711868 -3.224584 0.724008 ESP Fit Center 807 is at 5.006852 -2.906667 0.724008 ESP Fit Center 808 is at 5.195023 -2.515926 0.724008 ESP Fit Center 809 is at 4.992678 -2.087080 0.376068 ESP Fit Center 810 is at 4.912459 -1.657947 0.376068 ESP Fit Center 811 is at 4.682636 -1.286770 0.376068 ESP Fit Center 812 is at 3.479643 -3.229670 0.376068 ESP Fit Center 813 is at 3.914348 -3.269952 0.376068 ESP Fit Center 814 is at 4.334249 -3.150479 0.376068 ESP Fit Center 815 is at 4.682636 -2.887389 0.376068 ESP Fit Center 816 is at 4.912459 -2.516213 0.376068 ESP Fit Center 817 is at 1.644865 3.571271 1.736463 ESP Fit Center 818 is at 1.227236 3.524216 1.736463 ESP Fit Center 819 is at 0.830548 3.385409 1.736463 ESP Fit Center 820 is at 0.474694 3.161810 1.736463 ESP Fit Center 821 is at 0.177517 2.864633 1.736463 ESP Fit Center 822 is at 3.145178 3.194775 1.386633 ESP Fit Center 823 is at 2.823653 3.458643 1.386633 ESP Fit Center 824 is at 2.456828 3.654715 1.386633 ESP Fit Center 825 is at 2.058800 3.775455 1.386633 ESP Fit Center 826 is at 1.644865 3.816224 1.386633 ESP Fit Center 827 is at 1.230930 3.775455 1.386633 ESP Fit Center 828 is at 0.832902 3.654715 1.386633 ESP Fit Center 829 is at 0.466077 3.458643 1.386633 ESP Fit Center 830 is at 0.144553 3.194775 1.386633 ESP Fit Center 831 is at 3.947112 1.694462 0.999583 ESP Fit Center 832 is at 3.907912 2.117499 0.999583 ESP Fit Center 833 is at 3.791646 2.526130 0.999583 ESP Fit Center 834 is at 3.602275 2.906439 0.999583 ESP Fit Center 835 is at 3.346246 3.245476 0.999583 ESP Fit Center 836 is at 3.032279 3.531695 0.999583 ESP Fit Center 837 is at 0.618665 3.755349 0.999583 ESP Fit Center 838 is at 0.257451 3.531695 0.999583 ESP Fit Center 839 is at 3.791646 0.862795 0.999583 ESP Fit Center 840 is at 3.907912 1.271425 0.999583 ESP Fit Center 841 is at 4.057644 1.694462 0.587072 ESP Fit Center 842 is at 4.020989 2.113437 0.587072 ESP Fit Center 843 is at 3.912136 2.519681 0.587072 ESP Fit Center 844 is at 3.734393 2.900852 0.587072 ESP Fit Center 845 is at 3.493161 3.245367 0.587072 ESP Fit Center 846 is at 0.093961 3.542758 0.587072 ESP Fit Center 847 is at 3.912136 0.869243 0.587072 ESP Fit Center 848 is at 4.020989 1.275488 0.587072 ESP Fit Center 849 is at 4.094865 1.694462 0.161633 ESP Fit Center 850 is at 4.059624 2.108514 0.161633 ESP Fit Center 851 is at 3.954915 2.510655 0.161633 ESP Fit Center 852 is at 3.783750 2.889315 0.161633 ESP Fit Center 853 is at 4.059624 1.280410 0.161633 ESP Fit Center 854 is at 4.057644 1.694462 -0.263805 ESP Fit Center 855 is at 4.020989 2.113437 -0.263805 ESP Fit Center 856 is at 3.912136 2.519681 -0.263805 ESP Fit Center 857 is at 3.734393 2.900852 -0.263805 ESP Fit Center 858 is at 3.907912 2.117499 -0.676316 ESP Fit Center 859 is at 3.791646 2.526130 -0.676316 ESP Fit Center 860 is at 3.725858 2.108398 -1.063367 ESP Fit Center 861 is at 3.605118 2.506425 -1.063367 ESP Fit Center 862 is at 3.474619 2.112091 -1.413196 ESP Fit Center 863 is at 0.493742 1.275488 -1.960129 ESP Fit Center 864 is at 2.370551 2.113437 -2.140613 ESP Fit Center 865 is at 0.919180 2.113437 -2.140613 ESP Fit Center 866 is at 0.806916 1.694462 -2.140613 ESP Fit Center 867 is at 1.857584 2.062902 -2.251146 ESP Fit Center 868 is at 1.432146 2.062902 -2.251146 ESP Fit Center 869 is at 1.219427 1.694462 -2.251146 ESP Fit Center 870 is at 0.055281 1.739745 2.185983 ESP Fit Center 871 is at -0.149564 2.188578 2.066481 ESP Fit Center 872 is at -0.551382 2.080912 2.066481 ESP Fit Center 873 is at -0.041915 2.546664 1.872420 ESP Fit Center 874 is at -0.468846 2.507103 1.872420 ESP Fit Center 875 is at -0.852656 2.315988 1.872420 ESP Fit Center 876 is at -0.360891 2.854753 1.611258 ESP Fit Center 877 is at -0.766424 2.735678 1.611258 ESP Fit Center 878 is at -1.121983 2.507174 1.611258 ESP Fit Center 879 is at -1.398762 2.187754 1.611258 ESP Fit Center 880 is at -0.360031 3.118298 1.293031 ESP Fit Center 881 is at -0.768735 3.017562 1.293031 ESP Fit Center 882 is at -0.044527 3.322245 0.929969 ESP Fit Center 883 is at -0.766424 0.034208 -1.358590 ESP Fit Center 884 is at -0.468846 0.262783 -1.619752 ESP Fit Center 885 is at -0.041915 0.223222 -1.619752 ESP Fit Center 886 is at -0.149564 0.581308 -1.813813 ESP Fit Center 887 is at 0.252254 0.688975 -1.813813 ESP Fit Center 888 is at 2.248591 3.996225 1.092247 ESP Fit Center 889 is at 1.841373 4.112088 1.092247 ESP Fit Center 890 is at 1.419798 4.073024 1.092247 ESP Fit Center 891 is at 1.040803 3.884307 1.092247 ESP Fit Center 892 is at 2.960413 3.752421 0.818069 ESP Fit Center 893 is at 2.688920 4.065741 0.818069 ESP Fit Center 894 is at 2.340152 4.289881 0.818069 ESP Fit Center 895 is at 1.942365 4.406682 0.818069 ESP Fit Center 896 is at 1.527783 4.406682 0.818069 ESP Fit Center 897 is at 1.129996 4.289881 0.818069 ESP Fit Center 898 is at 0.781228 4.065741 0.818069 ESP Fit Center 899 is at 3.222526 3.782677 0.486573 ESP Fit Center 900 is at 2.972432 4.126901 0.486573 ESP Fit Center 901 is at 2.644592 4.398114 0.486573 ESP Fit Center 902 is at 2.259602 4.579276 0.486573 ESP Fit Center 903 is at 1.841655 4.659004 0.486573 ESP Fit Center 904 is at 1.417011 4.632288 0.486573 ESP Fit Center 905 is at 1.012352 4.500806 0.486573 ESP Fit Center 906 is at 0.653104 4.272820 0.486573 ESP Fit Center 907 is at 0.361841 3.962656 0.486573 ESP Fit Center 908 is at 3.552409 3.379738 0.112247 ESP Fit Center 909 is at 3.414544 3.773734 0.112247 ESP Fit Center 910 is at 3.192463 4.127173 0.112247 ESP Fit Center 911 is at 2.897303 4.422333 0.112247 ESP Fit Center 912 is at 2.543864 4.644413 0.112247 ESP Fit Center 913 is at 2.149869 4.782278 0.112247 ESP Fit Center 914 is at 1.735074 4.829014 0.112247 ESP Fit Center 915 is at 1.320279 4.782278 0.112247 ESP Fit Center 916 is at 0.926284 4.644413 0.112247 ESP Fit Center 917 is at 0.572845 4.422333 0.112247 ESP Fit Center 918 is at 0.277685 4.127173 0.112247 ESP Fit Center 919 is at 3.638764 3.383978 -0.288551 ESP Fit Center 920 is at 3.504177 3.783418 -0.288551 ESP Fit Center 921 is at 3.286869 4.144587 -0.288551 ESP Fit Center 922 is at 2.997000 4.450598 -0.288551 ESP Fit Center 923 is at 2.648125 4.687141 -0.288551 ESP Fit Center 924 is at 2.256557 4.843156 -0.288551 ESP Fit Center 925 is at 1.840605 4.911348 -0.288551 ESP Fit Center 926 is at 1.419718 4.888528 -0.288551 ESP Fit Center 927 is at 1.013577 4.775763 -0.288551 ESP Fit Center 928 is at 0.641173 4.578327 -0.288551 ESP Fit Center 929 is at 0.319918 4.305451 -0.288551 ESP Fit Center 930 is at 3.684337 2.964944 -0.698302 ESP Fit Center 931 is at 3.638764 3.383978 -0.698302 ESP Fit Center 932 is at 3.504177 3.783418 -0.698302 ESP Fit Center 933 is at 3.286869 4.144587 -0.698302 ESP Fit Center 934 is at 2.997000 4.450598 -0.698302 ESP Fit Center 935 is at 2.648125 4.687141 -0.698302 ESP Fit Center 936 is at 2.256557 4.843156 -0.698302 ESP Fit Center 937 is at 1.840605 4.911348 -0.698302 ESP Fit Center 938 is at 1.419718 4.888528 -0.698302 ESP Fit Center 939 is at 1.013577 4.775763 -0.698302 ESP Fit Center 940 is at 0.641173 4.578327 -0.698302 ESP Fit Center 941 is at 3.599145 2.964944 -1.099100 ESP Fit Center 942 is at 3.552409 3.379738 -1.099100 ESP Fit Center 943 is at 3.414544 3.773734 -1.099100 ESP Fit Center 944 is at 3.192463 4.127173 -1.099100 ESP Fit Center 945 is at 2.897303 4.422333 -1.099100 ESP Fit Center 946 is at 2.543864 4.644413 -1.099100 ESP Fit Center 947 is at 2.149869 4.782278 -1.099100 ESP Fit Center 948 is at 1.735074 4.829014 -1.099100 ESP Fit Center 949 is at 1.320279 4.782278 -1.099100 ESP Fit Center 950 is at 0.926284 4.644413 -1.099100 ESP Fit Center 951 is at 0.572845 4.422333 -1.099100 ESP Fit Center 952 is at 3.432484 2.964944 -1.473427 ESP Fit Center 953 is at 3.379157 3.387072 -1.473427 ESP Fit Center 954 is at 3.222526 3.782677 -1.473427 ESP Fit Center 955 is at 2.972432 4.126901 -1.473427 ESP Fit Center 956 is at 2.644592 4.398114 -1.473427 ESP Fit Center 957 is at 2.259602 4.579276 -1.473427 ESP Fit Center 958 is at 1.841655 4.659004 -1.473427 ESP Fit Center 959 is at 1.417011 4.632288 -1.473427 ESP Fit Center 960 is at 1.012352 4.500806 -1.473427 ESP Fit Center 961 is at 0.653104 4.272820 -1.473427 ESP Fit Center 962 is at 3.379157 2.542815 -1.473427 ESP Fit Center 963 is at 3.191638 2.964944 -1.804923 ESP Fit Center 964 is at 3.132637 3.375305 -1.804923 ESP Fit Center 965 is at 2.960413 3.752421 -1.804923 ESP Fit Center 966 is at 2.688920 4.065741 -1.804923 ESP Fit Center 967 is at 2.340152 4.289881 -1.804923 ESP Fit Center 968 is at 1.942365 4.406682 -1.804923 ESP Fit Center 969 is at 1.527783 4.406682 -1.804923 ESP Fit Center 970 is at 1.129996 4.289881 -1.804923 ESP Fit Center 971 is at 0.781228 4.065741 -1.804923 ESP Fit Center 972 is at 3.132637 2.554582 -1.804923 ESP Fit Center 973 is at 2.887133 2.964944 -2.079100 ESP Fit Center 974 is at 2.809337 3.381115 -2.079100 ESP Fit Center 975 is at 2.586456 3.741081 -2.079100 ESP Fit Center 976 is at 2.248591 3.996225 -2.079100 ESP Fit Center 977 is at 1.841373 4.112088 -2.079100 ESP Fit Center 978 is at 1.419798 4.073024 -2.079100 ESP Fit Center 979 is at 1.040803 3.884307 -2.079100 ESP Fit Center 980 is at 0.755574 3.571425 -2.079100 ESP Fit Center 981 is at 0.755574 2.358463 -2.079100 ESP Fit Center 982 is at 2.586456 2.188806 -2.079100 ESP Fit Center 983 is at 2.809337 2.548772 -2.079100 ESP Fit Center 984 is at 2.532278 2.964944 -2.283976 ESP Fit Center 985 is at 2.425473 3.363546 -2.283976 ESP Fit Center 986 is at 2.133676 3.655342 -2.283976 ESP Fit Center 987 is at 1.735074 3.762147 -2.283976 ESP Fit Center 988 is at 1.336472 3.655342 -2.283976 ESP Fit Center 989 is at 1.044675 3.363546 -2.283976 ESP Fit Center 990 is at 0.937870 2.964944 -2.283976 ESP Fit Center 991 is at 1.044675 2.566342 -2.283976 ESP Fit Center 992 is at 1.336472 2.274545 -2.283976 ESP Fit Center 993 is at 1.735074 2.167740 -2.283976 ESP Fit Center 994 is at 2.133676 2.274545 -2.283976 ESP Fit Center 995 is at 2.425473 2.566342 -2.283976 ESP Fit Center 996 is at 2.142581 2.964944 -2.410596 ESP Fit Center 997 is at 1.938827 3.317855 -2.410596 ESP Fit Center 998 is at 1.531321 3.317855 -2.410596 ESP Fit Center 999 is at 1.327567 2.964944 -2.410596 ESP Fit Center 1000 is at 1.531321 2.612032 -2.410596 ESP Fit Center 1001 is at 1.938827 2.612032 -2.410596 ESP Fit Center 1002 is at 1.735074 2.964944 -2.453427 ESP Fit Center 1003 is at 1.923547 1.631443 3.529857 ESP Fit Center 1004 is at 2.331053 1.631443 3.487026 ESP Fit Center 1005 is at 2.127300 1.984354 3.487026 ESP Fit Center 1006 is at 1.719793 1.984354 3.487026 ESP Fit Center 1007 is at 1.516040 1.631443 3.487026 ESP Fit Center 1008 is at 1.719793 1.278532 3.487026 ESP Fit Center 1009 is at 2.127300 1.278532 3.487026 ESP Fit Center 1010 is at 2.720750 1.631443 3.360406 ESP Fit Center 1011 is at 2.613945 2.030045 3.360406 ESP Fit Center 1012 is at 2.322148 2.321842 3.360406 ESP Fit Center 1013 is at 1.923547 2.428647 3.360406 ESP Fit Center 1014 is at 1.524945 2.321842 3.360406 ESP Fit Center 1015 is at 1.233148 2.030045 3.360406 ESP Fit Center 1016 is at 1.126343 1.631443 3.360406 ESP Fit Center 1017 is at 1.233148 1.232841 3.360406 ESP Fit Center 1018 is at 1.524945 0.941044 3.360406 ESP Fit Center 1019 is at 1.923547 0.834239 3.360406 ESP Fit Center 1020 is at 2.322148 0.941044 3.360406 ESP Fit Center 1021 is at 2.613945 1.232841 3.360406 ESP Fit Center 1022 is at 3.075606 1.631443 3.155530 ESP Fit Center 1023 is at 2.997810 2.047615 3.155530 ESP Fit Center 1024 is at 2.774928 2.407580 3.155530 ESP Fit Center 1025 is at 2.437063 2.662724 3.155530 ESP Fit Center 1026 is at 2.029845 2.778588 3.155530 ESP Fit Center 1027 is at 1.608271 2.739523 3.155530 ESP Fit Center 1028 is at 1.229276 2.550806 3.155530 ESP Fit Center 1029 is at 0.944046 2.237924 3.155530 ESP Fit Center 1030 is at 0.791103 1.843133 3.155530 ESP Fit Center 1031 is at 0.791103 1.419753 3.155530 ESP Fit Center 1032 is at 0.944046 1.024962 3.155530 ESP Fit Center 1033 is at 1.229276 0.712080 3.155530 ESP Fit Center 1034 is at 1.608271 0.523363 3.155530 ESP Fit Center 1035 is at 2.029845 0.484298 3.155530 ESP Fit Center 1036 is at 2.437063 0.600162 3.155530 ESP Fit Center 1037 is at 2.774928 0.855306 3.155530 ESP Fit Center 1038 is at 2.997810 1.215271 3.155530 ESP Fit Center 1039 is at 3.380110 1.631443 2.881353 ESP Fit Center 1040 is at 3.321109 2.041804 2.881353 ESP Fit Center 1041 is at 3.148886 2.418921 2.881353 ESP Fit Center 1042 is at 2.877393 2.732241 2.881353 ESP Fit Center 1043 is at 2.528625 2.956380 2.881353 ESP Fit Center 1044 is at 2.130837 3.073181 2.881353 ESP Fit Center 1045 is at 1.716256 3.073181 2.881353 ESP Fit Center 1046 is at 1.318468 2.956380 2.881353 ESP Fit Center 1047 is at 0.969700 2.732241 2.881353 ESP Fit Center 1048 is at 0.698207 2.418921 2.881353 ESP Fit Center 1049 is at 0.525984 2.041804 2.881353 ESP Fit Center 1050 is at 0.466983 1.631443 2.881353 ESP Fit Center 1051 is at 0.525984 1.221082 2.881353 ESP Fit Center 1052 is at 0.698207 0.843965 2.881353 ESP Fit Center 1053 is at 0.969700 0.530645 2.881353 ESP Fit Center 1054 is at 1.318468 0.306506 2.881353 ESP Fit Center 1055 is at 1.716256 0.189705 2.881353 ESP Fit Center 1056 is at 3.321109 1.221082 2.881353 ESP Fit Center 1057 is at 3.620956 1.631443 2.549857 ESP Fit Center 1058 is at 3.567629 2.053572 2.549857 ESP Fit Center 1059 is at 3.410998 2.449176 2.549857 ESP Fit Center 1060 is at 3.160905 2.793400 2.549857 ESP Fit Center 1061 is at 2.833064 3.064613 2.549857 ESP Fit Center 1062 is at 2.448075 3.245776 2.549857 ESP Fit Center 1063 is at 2.030128 3.325503 2.549857 ESP Fit Center 1064 is at 1.605484 3.298787 2.549857 ESP Fit Center 1065 is at 1.200825 3.167305 2.549857 ESP Fit Center 1066 is at 0.841577 2.939320 2.549857 ESP Fit Center 1067 is at 0.550313 2.629155 2.549857 ESP Fit Center 1068 is at 0.345335 2.256301 2.549857 ESP Fit Center 1069 is at 0.239521 1.844185 2.549857 ESP Fit Center 1070 is at 0.239521 1.418701 2.549857 ESP Fit Center 1071 is at 0.345335 1.006585 2.549857 ESP Fit Center 1072 is at 1.200825 0.095581 2.549857 ESP Fit Center 1073 is at 3.567629 1.209314 2.549857 ESP Fit Center 1074 is at 3.787617 1.631443 2.175530 ESP Fit Center 1075 is at 3.740881 2.046238 2.175530 ESP Fit Center 1076 is at 3.603016 2.440233 2.175530 ESP Fit Center 1077 is at 3.380936 2.793672 2.175530 ESP Fit Center 1078 is at 3.085776 3.088832 2.175530 ESP Fit Center 1079 is at 2.732337 3.310913 2.175530 ESP Fit Center 1080 is at 2.338341 3.448778 2.175530 ESP Fit Center 1081 is at 1.923547 3.495514 2.175530 ESP Fit Center 1082 is at 1.508752 3.448778 2.175530 ESP Fit Center 1083 is at 1.114757 3.310913 2.175530 ESP Fit Center 1084 is at 0.761317 3.088832 2.175530 ESP Fit Center 1085 is at 0.466157 2.793672 2.175530 ESP Fit Center 1086 is at 0.244077 2.440233 2.175530 ESP Fit Center 1087 is at 0.106212 2.046238 2.175530 ESP Fit Center 1088 is at 3.740881 1.216648 2.175530 ESP Fit Center 1089 is at 3.872809 1.631443 1.774733 ESP Fit Center 1090 is at 3.827237 2.050477 1.774733 ESP Fit Center 1091 is at 3.692650 2.449917 1.774733 ESP Fit Center 1092 is at 3.475341 2.811087 1.774733 ESP Fit Center 1093 is at 3.185473 3.117097 1.774733 ESP Fit Center 1094 is at 2.836598 3.353640 1.774733 ESP Fit Center 1095 is at 2.445030 3.509655 1.774733 ESP Fit Center 1096 is at 2.029078 3.577847 1.774733 ESP Fit Center 1097 is at 1.608191 3.555027 1.774733 ESP Fit Center 1098 is at 3.827237 1.212409 1.774733 ESP Fit Center 1099 is at 3.872809 1.631443 1.364981 ESP Fit Center 1100 is at 3.827237 2.050477 1.364981 ESP Fit Center 1101 is at 3.692650 2.449917 1.364981 ESP Fit Center 1102 is at 3.475341 2.811087 1.364981 ESP Fit Center 1103 is at 3.827237 1.212409 1.364981 ESP Fit Center 1104 is at -0.663724 0.313214 2.887437 ESP Fit Center 1105 is at -0.458879 0.668016 2.847086 ESP Fit Center 1106 is at -0.868568 0.668016 2.847086 ESP Fit Center 1107 is at -1.073413 0.313214 2.847086 ESP Fit Center 1108 is at -0.868568 -0.041587 2.847086 ESP Fit Center 1109 is at 0.032245 0.715032 2.727584 ESP Fit Center 1110 is at -0.261906 1.009183 2.727584 ESP Fit Center 1111 is at -0.663724 1.116849 2.727584 ESP Fit Center 1112 is at -1.065541 1.009183 2.727584 ESP Fit Center 1113 is at -1.359692 0.715032 2.727584 ESP Fit Center 1114 is at -1.467359 0.313214 2.727584 ESP Fit Center 1115 is at -1.359692 -0.088603 2.727584 ESP Fit Center 1116 is at -1.065541 -0.382754 2.727584 ESP Fit Center 1117 is at 0.198476 1.099213 2.533523 ESP Fit Center 1118 is at -0.143682 1.357599 2.533523 ESP Fit Center 1119 is at -0.556074 1.474935 2.533523 ESP Fit Center 1120 is at -0.983005 1.435374 2.533523 ESP Fit Center 1121 is at -1.366816 1.244259 2.533523 ESP Fit Center 1122 is at -1.655670 0.927401 2.533523 ESP Fit Center 1123 is at -0.046864 1.663949 2.272361 ESP Fit Center 1124 is at -0.452397 1.783024 2.272361 ESP Fit Center 1125 is at -0.875050 1.783024 2.272361 ESP Fit Center 1126 is at -1.280583 1.663949 2.272361 ESP Fit Center 1127 is at -1.636142 1.435445 2.272361 ESP Fit Center 1128 is at -1.282894 1.945833 1.954135 ESP Fit Center 1129 is at -1.655614 1.750215 1.954135 ESP Fit Center 1130 is at -1.752509 1.919053 1.591072 ESP Fit Center 1131 is at -0.868568 -0.041587 -1.272212 ESP Fit Center 1132 is at -1.655493 -0.041089 2.683353 ESP Fit Center 1133 is at -1.860338 0.313713 2.683353 ESP Fit Center 1134 is at -2.270027 0.313713 2.683353 ESP Fit Center 1135 is at -2.065182 0.762546 2.563851 ESP Fit Center 1136 is at -2.467000 0.654879 2.563851 ESP Fit Center 1137 is at -2.761151 0.360728 2.563851 ESP Fit Center 1138 is at -1.957533 1.120631 2.369790 ESP Fit Center 1139 is at -2.384464 1.081070 2.369790 ESP Fit Center 1140 is at -2.768275 0.889956 2.369790 ESP Fit Center 1141 is at -3.057129 0.573098 2.369790 ESP Fit Center 1142 is at -2.276509 1.428721 2.108628 ESP Fit Center 1143 is at -2.682042 1.309645 2.108628 ESP Fit Center 1144 is at -3.037601 1.081142 2.108628 ESP Fit Center 1145 is at -3.314380 0.761722 2.108628 ESP Fit Center 1146 is at -3.489957 0.377262 2.108628 ESP Fit Center 1147 is at -2.275650 1.692266 1.790401 ESP Fit Center 1148 is at -2.684353 1.591530 1.790401 ESP Fit Center 1149 is at -3.760530 0.376777 1.790401 ESP Fit Center 1150 is at -1.960145 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Center 1551 is at -5.661032 0.411446 2.106214 ESP Fit Center 1552 is at -5.353571 0.103984 2.106214 ESP Fit Center 1553 is at -4.206109 0.411446 2.106214 ESP Fit Center 1554 is at -3.745631 0.831446 1.839231 ESP Fit Center 1555 is at -3.825850 1.260579 1.839231 ESP Fit Center 1556 is at -4.055673 1.631755 1.839231 ESP Fit Center 1557 is at -4.404061 1.894845 1.839231 ESP Fit Center 1558 is at -4.823961 2.014317 1.839231 ESP Fit Center 1559 is at -5.258666 1.974036 1.839231 ESP Fit Center 1560 is at -5.649464 1.779442 1.839231 ESP Fit Center 1561 is at -5.943577 1.456815 1.839231 ESP Fit Center 1562 is at -6.101283 1.049729 1.839231 ESP Fit Center 1563 is at -6.101283 0.613162 1.839231 ESP Fit Center 1564 is at -5.943577 0.206076 1.839231 ESP Fit Center 1565 is at -5.649464 -0.116551 1.839231 ESP Fit Center 1566 is at -3.825850 0.402312 1.839231 ESP Fit Center 1567 is at -4.026441 1.968950 1.491292 ESP Fit Center 1568 is at -4.402028 2.185795 1.491292 ESP Fit Center 1569 is at -4.824844 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Center 1588 is at -6.501032 0.411446 1.086108 ESP Fit Center 1589 is at -6.338918 0.020068 1.086108 ESP Fit Center 1590 is at -6.081032 -0.316016 1.086108 ESP Fit Center 1591 is at -4.414422 2.429220 0.651292 ESP Fit Center 1592 is at -4.828083 2.508130 0.651292 ESP Fit Center 1593 is at -5.248371 2.481688 0.651292 ESP Fit Center 1594 is at -5.648880 2.351555 0.651292 ESP Fit Center 1595 is at -6.004443 2.125908 0.651292 ESP Fit Center 1596 is at -6.292719 1.818925 0.651292 ESP Fit Center 1597 is at -6.495595 1.449895 0.651292 ESP Fit Center 1598 is at -6.600323 1.042005 0.651292 ESP Fit Center 1599 is at -6.600323 0.620886 0.651292 ESP Fit Center 1600 is at -6.495595 0.212996 0.651292 ESP Fit Center 1601 is at -4.933571 2.454201 0.216476 ESP Fit Center 1602 is at -5.353571 2.398907 0.216476 ESP Fit Center 1603 is at -5.744948 2.236793 0.216476 ESP Fit Center 1604 is at -6.081032 1.978907 0.216476 ESP Fit Center 1605 is at -6.338918 1.642823 0.216476 ESP Fit Center 1606 is at -6.501032 1.251446 0.216476 ESP Fit Center 1607 is at -6.556326 0.831446 0.216476 ESP Fit Center 1608 is at -6.501032 0.411446 0.216476 ESP Fit Center 1609 is at -6.000104 1.821044 -0.188708 ESP Fit Center 1610 is at -6.244411 1.462713 -0.188708 ESP Fit Center 1611 is at -4.886146 2.471206 -0.656856 ESP Fit Center 1612 is at -5.306146 2.415912 -0.656856 ESP Fit Center 1613 is at -5.697524 2.253798 -0.656856 ESP Fit Center 1614 is at -6.033608 1.995912 -0.656856 ESP Fit Center 1615 is at -6.291494 1.659829 -0.656856 ESP Fit Center 1616 is at -6.453608 1.268451 -0.656856 ESP Fit Center 1617 is at -6.508902 0.848451 -0.656856 ESP Fit Center 1618 is at -4.780658 2.525136 -1.091672 ESP Fit Center 1619 is at -5.200947 2.498693 -1.091672 ESP Fit Center 1620 is at -5.601455 2.368560 -1.091672 ESP Fit Center 1621 is at -5.957019 2.142913 -1.091672 ESP Fit Center 1622 is at -6.245295 1.835930 -1.091672 ESP Fit Center 1623 is at -6.448171 1.466900 -1.091672 ESP Fit Center 1624 is at -6.552899 1.059011 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ESP Fit Center 1679 is at -5.103554 0.471889 -2.714427 ESP Fit Center 1680 is at -4.668738 0.471889 -2.714427 ESP Fit Center 1681 is at -4.886146 0.848451 -2.771672 ESP Fit Center 1682 is at -6.012705 -1.407823 1.420846 ESP Fit Center 1683 is at -5.997889 -0.680361 1.253014 ESP Fit Center 1684 is at -6.305350 -0.987823 1.253014 ESP Fit Center 1685 is at -6.417889 -1.407823 1.253014 ESP Fit Center 1686 is at -6.305350 -1.827823 1.253014 ESP Fit Center 1687 is at -5.997889 -2.135284 1.253014 ESP Fit Center 1688 is at -6.293782 -0.459827 0.986030 ESP Fit Center 1689 is at -6.587895 -0.782453 0.986030 ESP Fit Center 1690 is at -6.745601 -1.189539 0.986030 ESP Fit Center 1691 is at -6.745601 -1.626106 0.986030 ESP Fit Center 1692 is at -6.587895 -2.033192 0.986030 ESP Fit Center 1693 is at -6.293782 -2.355819 0.986030 ESP Fit Center 1694 is at -5.902984 -2.550413 0.986030 ESP Fit Center 1695 is at -6.305350 -0.147823 0.638091 ESP Fit Center 1696 is at -6.644423 -0.418224 0.638091 ESP Fit Center 1697 is at -6.888729 -0.776555 0.638091 ESP Fit Center 1698 is at -7.016561 -1.190978 0.638091 ESP Fit Center 1699 is at -7.016561 -1.624668 0.638091 ESP Fit Center 1700 is at -6.888729 -2.039090 0.638091 ESP Fit Center 1701 is at -6.644423 -2.397421 0.638091 ESP Fit Center 1702 is at -6.305350 -2.667823 0.638091 ESP Fit Center 1703 is at -5.901640 -2.826267 0.638091 ESP Fit Center 1704 is at -6.725350 -0.260361 0.232907 ESP Fit Center 1705 is at -6.983236 -0.596445 0.232907 ESP Fit Center 1706 is at -7.145350 -0.987823 0.232907 ESP Fit Center 1707 is at -7.200644 -1.407823 0.232907 ESP Fit Center 1708 is at -7.145350 -1.827823 0.232907 ESP Fit Center 1709 is at -6.983236 -2.219200 0.232907 ESP Fit Center 1710 is at -6.725350 -2.555284 0.232907 ESP Fit Center 1711 is at -6.389267 -2.813170 0.232907 ESP Fit Center 1712 is at -5.997889 -2.975284 0.232907 ESP Fit Center 1713 is at -5.577889 -3.030578 0.232907 ESP Fit Center 1714 is at -6.648761 -0.113360 -0.201909 ESP Fit Center 1715 is at -6.937037 -0.420343 -0.201909 ESP Fit Center 1716 is at -7.139913 -0.789373 -0.201909 ESP Fit Center 1717 is at -7.244642 -1.197263 -0.201909 ESP Fit Center 1718 is at -7.244642 -1.618383 -0.201909 ESP Fit Center 1719 is at -7.139913 -2.026272 -0.201909 ESP Fit Center 1720 is at -6.937037 -2.395302 -0.201909 ESP Fit Center 1721 is at -6.648761 -2.702285 -0.201909 ESP Fit Center 1722 is at -6.293198 -2.927932 -0.201909 ESP Fit Center 1723 is at -5.892689 -3.058065 -0.201909 ESP Fit Center 1724 is at -5.472401 -3.084508 -0.201909 ESP Fit Center 1725 is at -6.725350 -0.260361 -0.636725 ESP Fit Center 1726 is at -6.983236 -0.596445 -0.636725 ESP Fit Center 1727 is at -7.145350 -0.987823 -0.636725 ESP Fit Center 1728 is at -7.200644 -1.407823 -0.636725 ESP Fit Center 1729 is at -7.145350 -1.827823 -0.636725 ESP Fit Center 1730 is at -6.983236 -2.219200 -0.636725 ESP Fit Center 1731 is at -6.725350 -2.555284 -0.636725 ESP Fit Center 1732 is at -6.389267 -2.813170 -0.636725 ESP Fit Center 1733 is at -5.997889 -2.975284 -0.636725 ESP Fit Center 1734 is at -5.577889 -3.030578 -0.636725 ESP Fit Center 1735 is at -6.305350 -0.147823 -1.041909 ESP Fit Center 1736 is at -6.644423 -0.418224 -1.041909 ESP Fit Center 1737 is at -6.888729 -0.776555 -1.041909 ESP Fit Center 1738 is at -7.016561 -1.190978 -1.041909 ESP Fit Center 1739 is at -7.016561 -1.624668 -1.041909 ESP Fit Center 1740 is at -6.888729 -2.039090 -1.041909 ESP Fit Center 1741 is at -6.644423 -2.397421 -1.041909 ESP Fit Center 1742 is at -6.305350 -2.667823 -1.041909 ESP Fit Center 1743 is at -5.901640 -2.826267 -1.041909 ESP Fit Center 1744 is at -5.469162 -2.858677 -1.041909 ESP Fit Center 1745 is at -6.293782 -0.459827 -1.389849 ESP Fit Center 1746 is at -6.587895 -0.782453 -1.389849 ESP Fit Center 1747 is at -6.745601 -1.189539 -1.389849 ESP Fit Center 1748 is at -6.745601 -1.626106 -1.389849 ESP Fit Center 1749 is at -6.587895 -2.033192 -1.389849 ESP Fit Center 1750 is at -6.293782 -2.355819 -1.389849 ESP Fit Center 1751 is at -5.902984 -2.550413 -1.389849 ESP Fit Center 1752 is at -6.305350 -0.987823 -1.656832 ESP Fit Center 1753 is at -6.417889 -1.407823 -1.656832 ESP Fit Center 1754 is at -6.305350 -1.827823 -1.656832 ESP Fit Center 1755 is at -5.997889 -2.135284 -1.656832 ESP Fit Center 1756 is at -6.012705 -1.407823 -1.824665 ESP Fit Center 1757 is at -5.795297 -1.784384 -1.824665 ESP Fit Center 1758 is at -4.228192 -3.427203 2.285466 ESP Fit Center 1759 is at -3.808192 -3.539742 2.285466 ESP Fit Center 1760 is at -3.388192 -3.427203 2.285466 ESP Fit Center 1761 is at -3.080730 -3.119742 2.285466 ESP Fit Center 1762 is at -4.818198 -3.325112 2.018482 ESP Fit Center 1763 is at -4.524085 -3.647738 2.018482 ESP Fit Center 1764 is at -4.133287 -3.842333 2.018482 ESP Fit Center 1765 is at -3.698582 -3.882614 2.018482 ESP Fit Center 1766 is at -3.278681 -3.763142 2.018482 ESP Fit Center 1767 is at -2.930294 -3.500052 2.018482 ESP Fit Center 1768 is at -5.119032 -3.331009 1.670543 ESP Fit Center 1769 is at -4.874725 -3.689341 1.670543 ESP Fit Center 1770 is at -4.535653 -3.959742 1.670543 ESP Fit Center 1771 is at -4.131942 -4.118187 1.670543 ESP Fit Center 1772 is at -3.699465 -4.150597 1.670543 ESP Fit Center 1773 is at -3.276649 -4.054091 1.670543 ESP Fit Center 1774 is at -2.901062 -3.837246 1.670543 ESP Fit Center 1775 is at -2.606078 -3.519329 1.670543 ESP Fit Center 1776 is at -5.375653 -3.119742 1.265359 ESP Fit Center 1777 is at -5.213539 -3.511120 1.265359 ESP Fit Center 1778 is at -4.955653 -3.847203 1.265359 ESP Fit Center 1779 is at -4.619569 -4.105090 1.265359 ESP Fit Center 1780 is at -4.228192 -4.267203 1.265359 ESP Fit Center 1781 is at -3.808192 -4.322498 1.265359 ESP Fit Center 1782 is at -3.388192 -4.267203 1.265359 ESP Fit Center 1783 is at -2.996814 -4.105090 1.265359 ESP Fit Center 1784 is at -2.660730 -3.847203 1.265359 ESP Fit Center 1785 is at -2.402844 -3.511120 1.265359 ESP Fit Center 1786 is at -5.370216 -3.318191 0.830543 ESP Fit Center 1787 is at -5.167340 -3.687221 0.830543 ESP Fit Center 1788 is at -4.879064 -3.994204 0.830543 ESP Fit Center 1789 is at -4.523501 -4.219852 0.830543 ESP Fit Center 1790 is at -4.122992 -4.349985 0.830543 ESP Fit Center 1791 is at -3.702703 -4.376427 0.830543 ESP Fit Center 1792 is at -3.289043 -4.297517 0.830543 ESP Fit Center 1793 is at -2.908003 -4.118213 0.830543 ESP Fit Center 1794 is at -2.583524 -3.849781 0.830543 ESP Fit Center 1795 is at -2.335996 -3.509088 0.830543 ESP Fit Center 1796 is at -5.375653 -3.119742 0.395727 ESP Fit Center 1797 is at -5.213539 -3.511120 0.395727 ESP Fit Center 1798 is at -4.955653 -3.847203 0.395727 ESP Fit Center 1799 is at -4.619569 -4.105090 0.395727 ESP Fit Center 1800 is at -4.228192 -4.267203 0.395727 ESP Fit Center 1801 is at -3.808192 -4.322498 0.395727 ESP Fit Center 1802 is at -3.388192 -4.267203 0.395727 ESP Fit Center 1803 is at -2.996814 -4.105090 0.395727 ESP Fit Center 1804 is at -2.660730 -3.847203 0.395727 ESP Fit Center 1805 is at 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is at -3.808192 -3.539742 -0.624380 ESP Fit Center 1824 is at -3.388192 -3.427203 -0.624380 ESP Fit Center 1825 is at -3.080730 -3.119742 -0.624380 ESP Fit Center 1826 is at -3.590784 -3.076304 -0.792212 ESP Fit Center 1827 is at -1.828091 -1.869926 3.363015 ESP Fit Center 1828 is at -1.393275 -1.869926 3.305771 ESP Fit Center 1829 is at -1.610683 -1.493365 3.305771 ESP Fit Center 1830 is at -2.045499 -1.493365 3.305771 ESP Fit Center 1831 is at -2.262907 -1.869926 3.305771 ESP Fit Center 1832 is at -2.045499 -2.246488 3.305771 ESP Fit Center 1833 is at -1.610683 -2.246488 3.305771 ESP Fit Center 1834 is at -0.988091 -1.869926 3.137938 ESP Fit Center 1835 is at -1.100629 -1.449926 3.137938 ESP Fit Center 1836 is at -1.408091 -1.142465 3.137938 ESP Fit Center 1837 is at -1.828091 -1.029926 3.137938 ESP Fit Center 1838 is at -2.668091 -1.869926 3.137938 ESP Fit Center 1839 is at -2.555552 -2.289926 3.137938 ESP Fit Center 1840 is at -2.248091 -2.597388 3.137938 ESP Fit Center 1841 is at -1.828091 -2.709926 3.137938 ESP Fit Center 1842 is at -1.408091 -2.597388 3.137938 ESP Fit Center 1843 is at -1.100629 -2.289926 3.137938 ESP Fit Center 1844 is at -0.640151 -1.869926 2.870955 ESP Fit Center 1845 is at -0.720370 -1.440793 2.870955 ESP Fit Center 1846 is at -0.950193 -1.069617 2.870955 ESP Fit Center 1847 is at -1.298581 -0.806527 2.870955 ESP Fit Center 1848 is at -2.838097 -2.495296 2.870955 ESP Fit Center 1849 is at -2.543984 -2.817923 2.870955 ESP Fit Center 1850 is at -2.153186 -3.012517 2.870955 ESP Fit Center 1851 is at -1.718481 -3.052798 2.870955 ESP Fit Center 1852 is at -1.298581 -2.933326 2.870955 ESP Fit Center 1853 is at -0.950193 -2.670236 2.870955 ESP Fit Center 1854 is at -0.720370 -2.299060 2.870955 ESP Fit Center 1855 is at -0.373168 -1.869926 2.523015 ESP Fit Center 1856 is at -2.894624 -2.859525 2.523015 ESP Fit Center 1857 is at -2.555552 -3.129926 2.523015 ESP Fit Center 1858 is at -2.151841 -3.288371 2.523015 ESP Fit Center 1859 is at -1.719364 -3.320781 2.523015 ESP Fit Center 1860 is at -1.296548 -3.224276 2.523015 ESP Fit Center 1861 is at -0.920961 -3.007431 2.523015 ESP Fit Center 1862 is at -0.625977 -2.689514 2.523015 ESP Fit Center 1863 is at -0.437806 -2.298772 2.523015 ESP Fit Center 1864 is at -0.205335 -1.869926 2.117831 ESP Fit Center 1865 is at -2.639468 -3.275274 2.117831 ESP Fit Center 1866 is at -2.248091 -3.437388 2.117831 ESP Fit Center 1867 is at -1.828091 -3.492682 2.117831 ESP Fit Center 1868 is at -1.408091 -3.437388 2.117831 ESP Fit Center 1869 is at -1.016713 -3.275274 2.117831 ESP Fit Center 1870 is at -0.680629 -3.017388 2.117831 ESP Fit Center 1871 is at -0.422743 -2.681304 2.117831 ESP Fit Center 1872 is at -0.260629 -2.289926 2.117831 ESP Fit Center 1873 is at -2.142891 -3.520169 1.683015 ESP Fit Center 1874 is at -1.722603 -3.546611 1.683015 ESP Fit Center 1875 is at -1.308942 -3.467701 1.683015 ESP Fit Center 1876 is at -0.927902 -3.288397 1.683015 ESP Fit Center 1877 is at -0.603423 -3.019966 1.683015 ESP Fit Center 1878 is at -0.355895 -2.679273 1.683015 ESP Fit Center 1879 is at -0.200871 -2.287725 1.683015 ESP Fit Center 1880 is at -2.248091 -3.437388 1.248199 ESP Fit Center 1881 is at -1.828091 -3.492682 1.248199 ESP Fit Center 1882 is at -1.408091 -3.437388 1.248199 ESP Fit Center 1883 is at -1.016713 -3.275274 1.248199 ESP Fit Center 1884 is at -0.680629 -3.017388 1.248199 ESP Fit Center 1885 is at -0.422743 -2.681304 1.248199 ESP Fit Center 1886 is at -0.260629 -2.289926 1.248199 ESP Fit Center 1887 is at -0.373168 -1.869926 0.843015 ESP Fit Center 1888 is at -2.151841 -3.288371 0.843015 ESP Fit Center 1889 is at -1.719364 -3.320781 0.843015 ESP Fit Center 1890 is at -1.296548 -3.224276 0.843015 ESP Fit Center 1891 is at -0.920961 -3.007431 0.843015 ESP Fit Center 1892 is at -0.625977 -2.689514 0.843015 ESP Fit Center 1893 is at -0.437806 -2.298772 0.843015 ESP Fit Center 1894 is at -1.298581 -2.933326 0.495076 ESP Fit Center 1895 is at -0.950193 -2.670236 0.495076 ESP Fit Center 1896 is at -0.720370 -2.299060 0.495076 ESP Fit Center 1897 is at -2.403408 -1.506528 -1.138286 ESP Fit Center 1898 is at -4.798717 -3.026638 -1.138286 ESP Fit Center 1899 is at -4.398208 -3.156771 -1.138286 ESP Fit Center 1900 is at -3.977920 -3.183213 -1.138286 ESP Fit Center 1901 is at -3.564259 -3.104303 -1.138286 ESP Fit Center 1902 is at -3.183219 -2.924999 -1.138286 ESP Fit Center 1903 is at -2.858740 -2.656567 -1.138286 ESP Fit Center 1904 is at -2.611212 -2.315875 -1.138286 ESP Fit Center 1905 is at -2.456188 -1.924327 -1.138286 ESP Fit Center 1906 is at -2.460652 -1.506528 -1.573102 ESP Fit Center 1907 is at -2.515946 -1.086528 -1.573102 ESP Fit Center 1908 is at -5.230869 -2.653990 -1.573102 ESP Fit Center 1909 is at -4.894785 -2.911876 -1.573102 ESP Fit Center 1910 is at -4.503408 -3.073990 -1.573102 ESP Fit Center 1911 is at -4.083408 -3.129284 -1.573102 ESP Fit Center 1912 is at -3.663408 -3.073990 -1.573102 ESP Fit Center 1913 is at -3.272030 -2.911876 -1.573102 ESP Fit Center 1914 is at -2.935946 -2.653990 -1.573102 ESP Fit Center 1915 is at -2.678060 -2.317906 -1.573102 ESP Fit Center 1916 is at -2.515946 -1.926528 -1.573102 ESP Fit Center 1917 is at -2.628485 -1.506528 -1.978286 ESP Fit Center 1918 is at -2.693123 -1.077682 -1.978286 ESP Fit Center 1919 is at -2.881294 -0.686941 -1.978286 ESP Fit Center 1920 is at -3.176278 -0.369024 -1.978286 ESP Fit Center 1921 is at -5.394248 -2.137796 -1.978286 ESP Fit Center 1922 is at -5.149941 -2.496127 -1.978286 ESP Fit Center 1923 is at -4.810869 -2.766528 -1.978286 ESP Fit Center 1924 is at -4.407158 -2.924973 -1.978286 ESP Fit Center 1925 is at -3.974681 -2.957383 -1.978286 ESP Fit Center 1926 is at -3.551865 -2.860878 -1.978286 ESP Fit Center 1927 is at -3.176278 -2.644033 -1.978286 ESP Fit Center 1928 is at -2.881294 -2.326115 -1.978286 ESP Fit Center 1929 is at -2.693123 -1.935374 -1.978286 ESP Fit Center 1930 is at -2.895468 -1.506528 -2.326226 ESP Fit Center 1931 is at -2.975687 -1.077395 -2.326226 ESP Fit Center 1932 is at -3.205510 -0.706219 -2.326226 ESP Fit Center 1933 is at -3.553897 -0.443129 -2.326226 ESP Fit Center 1934 is at -3.973798 -0.323656 -2.326226 ESP Fit Center 1935 is at -4.408503 -0.363938 -2.326226 ESP Fit Center 1936 is at -4.799301 -0.558532 -2.326226 ESP Fit Center 1937 is at -5.093414 -0.881159 -2.326226 ESP Fit Center 1938 is at -5.251120 -1.288245 -2.326226 ESP Fit Center 1939 is at -5.251120 -1.724812 -2.326226 ESP Fit Center 1940 is at -5.093414 -2.131898 -2.326226 ESP Fit Center 1941 is at -4.799301 -2.454524 -2.326226 ESP Fit Center 1942 is at -4.408503 -2.649119 -2.326226 ESP Fit Center 1943 is at -3.973798 -2.689400 -2.326226 ESP Fit Center 1944 is at -3.553897 -2.569928 -2.326226 ESP Fit Center 1945 is at -3.205510 -2.306838 -2.326226 ESP Fit Center 1946 is at -2.975687 -1.935662 -2.326226 ESP Fit Center 1947 is at -3.243408 -1.506528 -2.593209 ESP Fit Center 1948 is at -3.355946 -1.086528 -2.593209 ESP Fit Center 1949 is at -3.663408 -0.779067 -2.593209 ESP Fit Center 1950 is at -4.083408 -0.666528 -2.593209 ESP Fit Center 1951 is at -4.503408 -0.779067 -2.593209 ESP Fit Center 1952 is at -4.810869 -1.086528 -2.593209 ESP Fit Center 1953 is at -4.923408 -1.506528 -2.593209 ESP Fit Center 1954 is at -4.810869 -1.926528 -2.593209 ESP Fit Center 1955 is at -4.503408 -2.233990 -2.593209 ESP Fit Center 1956 is at -4.083408 -2.346528 -2.593209 ESP Fit Center 1957 is at -3.663408 -2.233990 -2.593209 ESP Fit Center 1958 is at -3.355946 -1.926528 -2.593209 ESP Fit Center 1959 is at -3.648592 -1.506528 -2.761042 ESP Fit Center 1960 is at -3.866000 -1.129967 -2.761042 ESP Fit Center 1961 is at -4.300816 -1.129967 -2.761042 ESP Fit Center 1962 is at -4.518224 -1.506528 -2.761042 ESP Fit Center 1963 is at -4.300816 -1.883090 -2.761042 ESP Fit Center 1964 is at -3.866000 -1.883090 -2.761042 ESP Fit Center 1965 is at -4.083408 -1.506528 -2.818286 ESP Fit Center 1966 is at -4.362005 -1.519769 3.458084 ESP Fit Center 1967 is at -3.927189 -1.519769 3.400840 ESP Fit Center 1968 is at -4.144597 -1.143207 3.400840 ESP Fit Center 1969 is at -4.579413 -1.143207 3.400840 ESP Fit Center 1970 is at -4.796821 -1.519769 3.400840 ESP Fit Center 1971 is at -4.579413 -1.896331 3.400840 ESP Fit Center 1972 is at -4.144597 -1.896331 3.400840 ESP Fit Center 1973 is at -3.522005 -1.519769 3.233007 ESP Fit Center 1974 is at -3.634544 -1.099769 3.233007 ESP Fit Center 1975 is at -3.942005 -0.792307 3.233007 ESP Fit Center 1976 is at -4.362005 -0.679769 3.233007 ESP Fit Center 1977 is at -4.782005 -0.792307 3.233007 ESP Fit Center 1978 is at -5.089467 -1.099769 3.233007 ESP Fit Center 1979 is at -5.202005 -1.519769 3.233007 ESP Fit Center 1980 is at -5.089467 -1.939769 3.233007 ESP Fit Center 1981 is at -4.782005 -2.247230 3.233007 ESP Fit Center 1982 is at -4.362005 -2.359769 3.233007 ESP Fit Center 1983 is at -3.942005 -2.247230 3.233007 ESP Fit Center 1984 is at -3.634544 -1.939769 3.233007 ESP Fit Center 1985 is at -3.484107 -0.719459 2.966024 ESP Fit Center 1986 is at -3.832495 -0.456369 2.966024 ESP Fit Center 1987 is at -4.252396 -0.336897 2.966024 ESP Fit Center 1988 is at -4.687100 -0.377178 2.966024 ESP Fit Center 1989 is at -5.077899 -0.571773 2.966024 ESP Fit Center 1990 is at -5.372012 -0.894399 2.966024 ESP Fit Center 1991 is at -5.529718 -1.301486 2.966024 ESP Fit Center 1992 is at -5.529718 -1.738052 2.966024 ESP Fit Center 1993 is at -5.372012 -2.145138 2.966024 ESP Fit Center 1994 is at -5.077899 -2.467765 2.966024 ESP Fit Center 1995 is at -4.687100 -2.662359 2.966024 ESP Fit Center 1996 is at -4.252396 -2.702641 2.966024 ESP Fit Center 1997 is at -3.832495 -2.583169 2.966024 ESP Fit Center 1998 is at -3.484107 -2.320078 2.966024 ESP Fit Center 1999 is at -3.254285 -1.948902 2.966024 ESP Fit Center 2000 is at -3.830462 -0.165420 2.618084 ESP Fit Center 2001 is at -4.253279 -0.068914 2.618084 ESP Fit Center 2002 is at -4.685756 -0.101324 2.618084 ESP Fit Center 2003 is at -5.089467 -0.259769 2.618084 ESP Fit Center 2004 is at -5.428539 -0.530170 2.618084 ESP Fit Center 2005 is at -5.672845 -0.888502 2.618084 ESP Fit Center 2006 is at -5.800678 -1.302924 2.618084 ESP Fit Center 2007 is at -5.800678 -1.736614 2.618084 ESP Fit Center 2008 is at -5.672845 -2.151036 2.618084 ESP Fit Center 2009 is at -5.428539 -2.509368 2.618084 ESP Fit Center 2010 is at -5.089467 -2.779769 2.618084 ESP Fit Center 2011 is at -4.685756 -2.938214 2.618084 ESP Fit Center 2012 is at -4.253279 -2.970623 2.618084 ESP Fit Center 2013 is at -3.942005 0.047693 2.212900 ESP Fit Center 2014 is at -4.362005 0.102987 2.212900 ESP Fit Center 2015 is at -4.782005 0.047693 2.212900 ESP Fit Center 2016 is at -5.173383 -0.114421 2.212900 ESP Fit Center 2017 is at -5.509467 -0.372307 2.212900 ESP Fit Center 2018 is at -5.767353 -0.708391 2.212900 ESP Fit Center 2019 is at -5.929467 -1.099769 2.212900 ESP Fit Center 2020 is at -5.984761 -1.519769 2.212900 ESP Fit Center 2021 is at -5.929467 -1.939769 2.212900 ESP Fit Center 2022 is at -5.767353 -2.331147 2.212900 ESP Fit Center 2023 is at -5.509467 -2.667230 2.212900 ESP Fit Center 2024 is at -5.173383 -2.925116 2.212900 ESP Fit Center 2025 is at -4.782005 -3.087230 2.212900 ESP Fit Center 2026 is at -5.721154 -0.532290 1.778084 ESP Fit Center 2027 is at -5.924030 -0.901320 1.778084 ESP Fit Center 2028 is at -6.028758 -1.309209 1.778084 ESP Fit Center 2029 is at -6.028758 -1.730329 1.778084 ESP Fit Center 2030 is at -5.924030 -2.138218 1.778084 ESP Fit Center 2031 is at -5.721154 -2.507248 1.778084 ESP Fit Center 2032 is at -5.432877 -2.814231 1.778084 ESP Fit Center 2033 is at -0.358752 -3.661366 -1.141250 ESP Fit Center 2034 is at 0.035619 -3.807425 -1.141250 ESP Fit Center 2035 is at 0.451318 -3.871108 -1.141250 ESP Fit Center 2036 is at 0.871327 -3.849807 -1.141250 ESP Fit Center 2037 is at -0.181034 -3.926539 -1.520401 ESP Fit Center 2038 is at 0.235633 -4.027621 -1.520401 ESP Fit Center 2039 is at 0.663900 -4.048022 -1.520401 ESP Fit Center 2040 is at -0.745476 0.177232 -1.924494 ESP Fit Center 2041 is at -1.076763 -0.086961 -1.924494 ESP Fit Center 2042 is at -1.355553 -0.406061 -1.924494 ESP Fit Center 2043 is at -0.372340 -3.968654 -1.924494 ESP Fit Center 2044 is at 0.030653 -4.099594 -1.924494 ESP Fit Center 2045 is at -0.643410 0.283146 -2.341250 ESP Fit Center 2046 is at -0.986100 0.043192 -2.341250 ESP Fit Center 2047 is at -1.281917 -0.252624 -2.341250 ESP Fit Center 2048 is at -0.264258 -4.050577 -2.341250 ESP Fit Center 2049 is at 0.139834 -4.158853 -2.341250 ESP Fit Center 2050 is at -1.076763 -0.086961 -2.758005 ESP Fit Center 2051 is at -1.355553 -0.406061 -2.758005 ESP Fit Center 2052 is at 0.030653 -4.099594 -2.758005 ESP Fit Center 2053 is at -1.216166 -0.401204 -3.162098 ESP Fit Center 2054 is at -0.181034 -3.926539 -3.162098 ESP Fit Center 2055 is at 2.592505 -1.376923 -3.541250 ESP Fit Center 2056 is at -1.020459 -0.441462 -3.541250 ESP Fit Center 2057 is at 0.035619 -3.807425 -3.541250 ESP Fit Center 2058 is at -0.979460 -0.785039 -3.883940 ESP Fit Center 2059 is at 0.029300 -3.556585 -3.883940 ESP Fit Center 2060 is at 2.099280 -1.795314 -4.179756 ESP Fit Center 2061 is at -0.858383 -1.180705 -4.179756 ESP Fit Center 2062 is at -0.333049 -3.055646 -4.179756 ESP Fit Center 2063 is at 0.039975 -3.248931 -4.179756 ESP Fit Center 2064 is at 1.756590 -1.795314 -4.419711 ESP Fit Center 2065 is at -0.571041 -1.384890 -4.419711 ESP Fit Center 2066 is at -0.643410 -1.795314 -4.419711 ESP Fit Center 2067 is at -0.571041 -2.205739 -4.419711 ESP Fit Center 2068 is at -0.362663 -2.566660 -4.419711 ESP Fit Center 2069 is at -0.043410 -2.834545 -4.419711 ESP Fit Center 2070 is at 0.348212 -2.977084 -4.419711 ESP Fit Center 2071 is at 1.377438 -1.795314 -4.596512 ESP Fit Center 2072 is at -0.154285 -1.384890 -4.596512 ESP Fit Center 2073 is at -0.264258 -1.795314 -4.596512 ESP Fit Center 2074 is at -0.154285 -2.205739 -4.596512 ESP Fit Center 2075 is at 0.146166 -2.506190 -4.596512 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Center 2183 is at 1.023404 -4.302465 -1.798305 ESP Fit Center 2184 is at 1.440427 -4.302465 -1.798305 ESP Fit Center 2185 is at 1.845333 -4.202665 -1.798305 ESP Fit Center 2186 is at 2.214588 -4.008865 -1.798305 ESP Fit Center 2187 is at 0.419746 -4.271707 -2.204121 ESP Fit Center 2188 is at 0.815387 -4.410148 -2.204121 ESP Fit Center 2189 is at 1.231916 -4.457079 -2.204121 ESP Fit Center 2190 is at 1.648444 -4.410148 -2.204121 ESP Fit Center 2191 is at 2.044086 -4.271707 -2.204121 ESP Fit Center 2192 is at 2.399002 -4.048698 -2.204121 ESP Fit Center 2193 is at 2.695396 -3.752304 -2.204121 ESP Fit Center 2194 is at 0.154437 -4.174381 -2.631361 ESP Fit Center 2195 is at 0.521251 -4.368853 -2.631361 ESP Fit Center 2196 is at 0.921294 -4.479925 -2.631361 ESP Fit Center 2197 is at 1.335863 -4.502402 -2.631361 ESP Fit Center 2198 is at 1.745570 -4.435234 -2.631361 ESP Fit Center 2199 is at 2.131260 -4.281561 -2.631361 ESP Fit Center 2200 is at 2.474897 -4.048569 -2.631361 ESP Fit Center 2201 is at 2.760414 -3.747152 -2.631361 ESP Fit Center 2202 is at 0.064829 -4.048698 -3.058601 ESP Fit Center 2203 is at 0.419746 -4.271707 -3.058601 ESP Fit Center 2204 is at 0.815387 -4.410148 -3.058601 ESP Fit Center 2205 is at 1.231916 -4.457079 -3.058601 ESP Fit Center 2206 is at 1.648444 -4.410148 -3.058601 ESP Fit Center 2207 is at 2.044086 -4.271707 -3.058601 ESP Fit Center 2208 is at 2.399002 -4.048698 -3.058601 ESP Fit Center 2209 is at 2.695396 -3.752304 -3.058601 ESP Fit Center 2210 is at 2.918405 -3.397388 -3.058601 ESP Fit Center 2211 is at 3.056846 -3.001746 -3.058601 ESP Fit Center 2212 is at 2.961776 -2.585218 -3.464418 ESP Fit Center 2213 is at 2.911509 -2.171235 -3.464418 ESP Fit Center 2214 is at 2.763631 -1.781312 -3.464418 ESP Fit Center 2215 is at 0.249243 -4.008865 -3.464418 ESP Fit Center 2216 is at 0.618499 -4.202665 -3.464418 ESP Fit Center 2217 is at 1.023404 -4.302465 -3.464418 ESP Fit Center 2218 is at 1.440427 -4.302465 -3.464418 ESP Fit Center 2219 is at 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Center 2274 is at -0.418323 0.546379 -3.372214 ESP Fit Center 2275 is at -0.714717 0.249985 -3.372214 ESP Fit Center 2276 is at -0.937726 -0.104931 -3.372214 ESP Fit Center 2277 is at 2.478624 -0.917101 -3.778031 ESP Fit Center 2278 is at 2.428357 -0.503119 -3.778031 ESP Fit Center 2279 is at 2.280479 -0.113195 -3.778031 ESP Fit Center 2280 is at 2.043582 0.230008 -3.778031 ESP Fit Center 2281 is at 1.731436 0.506546 -3.778031 ESP Fit Center 2282 is at 1.362180 0.700346 -3.778031 ESP Fit Center 2283 is at 0.957275 0.800146 -3.778031 ESP Fit Center 2284 is at 0.540252 0.800146 -3.778031 ESP Fit Center 2285 is at 0.135346 0.700346 -3.778031 ESP Fit Center 2286 is at -0.233909 0.506546 -3.778031 ESP Fit Center 2287 is at -0.546056 0.230008 -3.778031 ESP Fit Center 2288 is at -0.782952 -0.113195 -3.778031 ESP Fit Center 2289 is at -0.930830 -0.503119 -3.778031 ESP Fit Center 2290 is at 2.428357 -1.331084 -3.778031 ESP Fit Center 2291 is at 2.249880 -0.917101 -4.142074 ESP Fit Center 2292 is at 2.189074 -0.494188 -4.142074 ESP Fit Center 2293 is at 2.011583 -0.105537 -4.142074 ESP Fit Center 2294 is at 1.731786 0.217367 -4.142074 ESP Fit Center 2295 is at 1.372350 0.448362 -4.142074 ESP Fit Center 2296 is at 0.962395 0.568736 -4.142074 ESP Fit Center 2297 is at 0.535132 0.568736 -4.142074 ESP Fit Center 2298 is at 0.125177 0.448362 -4.142074 ESP Fit Center 2299 is at -0.234259 0.217367 -4.142074 ESP Fit Center 2300 is at -0.514056 -0.105537 -4.142074 ESP Fit Center 2301 is at -0.691547 -0.494188 -4.142074 ESP Fit Center 2302 is at 2.189074 -1.340015 -4.142074 ESP Fit Center 2303 is at 1.945864 -0.917101 -4.446090 ESP Fit Center 2304 is at 1.873670 -0.507669 -4.446090 ESP Fit Center 2305 is at 1.665795 -0.147620 -4.446090 ESP Fit Center 2306 is at 1.347314 0.119618 -4.446090 ESP Fit Center 2307 is at 0.956638 0.261812 -4.446090 ESP Fit Center 2308 is at 0.540889 0.261812 -4.446090 ESP Fit Center 2309 is at 0.150213 0.119618 -4.446090 ESP Fit Center 2310 is at -0.168269 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-1.287102 -4.816836 ESP Fit Center 2329 is at 0.962383 -1.287102 -4.816836 ESP Fit Center 2330 is at 0.748763 -0.917101 -4.864974 ESP Fit Center 2331 is at -0.282745 -2.638607 0.694200 ESP Fit Center 2332 is at 0.078597 -2.870827 0.694200 ESP Fit Center 2333 is at -0.521206 -2.798344 0.388722 ESP Fit Center 2334 is at -0.188288 -3.046192 0.388722 ESP Fit Center 2335 is at 0.192814 -3.210584 0.388722 ESP Fit Center 2336 is at -0.636227 -2.988250 0.037274 ESP Fit Center 2337 is at -0.297092 -3.234646 0.037274 ESP Fit Center 2338 is at 0.085861 -3.405147 0.037274 ESP Fit Center 2339 is at 0.495894 -3.492303 0.037274 ESP Fit Center 2340 is at -1.085901 -2.695092 -0.348175 ESP Fit Center 2341 is at -0.817963 -3.021575 -0.348175 ESP Fit Center 2342 is at -0.491479 -3.289514 -0.348175 ESP Fit Center 2343 is at -0.118996 -3.488610 -0.348175 ESP Fit Center 2344 is at 0.285171 -3.611213 -0.348175 ESP Fit Center 2345 is at 0.705491 -3.652611 -0.348175 ESP Fit Center 2346 is at -1.277007 -2.520170 -0.754499 ESP Fit Center 2347 is at -1.047757 -2.876891 -0.754499 ESP Fit Center 2348 is at -0.755139 -3.183779 -0.754499 ESP Fit Center 2349 is at -0.409731 -3.429743 -0.754499 ESP Fit Center 2350 is at -0.024016 -3.605893 -0.754499 ESP Fit Center 2351 is at 0.388066 -3.705863 -0.754499 ESP Fit Center 2352 is at 0.811620 -3.726040 -0.754499 ESP Fit Center 2353 is at 0.992826 -3.374094 0.732579 ESP Fit Center 2354 is at 1.372619 -3.531409 0.732579 ESP Fit Center 2355 is at 1.772346 -3.627375 0.732579 ESP Fit Center 2356 is at 2.182164 -3.659628 0.732579 ESP Fit Center 2357 is at 2.591981 -3.627375 0.732579 ESP Fit Center 2358 is at 4.945503 -1.039888 0.347574 ESP Fit Center 2359 is at 4.914639 -0.628034 0.347574 ESP Fit Center 2360 is at 4.822736 -0.225379 0.347574 ESP Fit Center 2361 is at 4.671847 0.159080 0.347574 ESP Fit Center 2362 is at 4.465342 0.516757 0.347574 ESP Fit Center 2363 is at 0.800494 -3.433011 0.347574 ESP Fit Center 2364 is at 1.172602 -3.612209 0.347574 ESP Fit Center 2365 is at 1.567263 -3.733945 0.347574 ESP Fit Center 2366 is at 1.975659 -3.795501 0.347574 ESP Fit Center 2367 is at 2.388668 -3.795501 0.347574 ESP Fit Center 2368 is at 2.797064 -3.733945 0.347574 ESP Fit Center 2369 is at 3.191725 -3.612209 0.347574 ESP Fit Center 2370 is at 5.002471 -0.624825 -0.053949 ESP Fit Center 2371 is at 4.911982 -0.218608 -0.053949 ESP Fit Center 2372 is at 4.763312 0.170105 -0.053949 ESP Fit Center 2373 is at 4.559629 0.533028 -0.053949 ESP Fit Center 2374 is at 0.878709 -3.575123 -0.053949 ESP Fit Center 2375 is at 1.261733 -3.737891 -0.053949 ESP Fit Center 2376 is at 1.664374 -3.843155 -0.053949 ESP Fit Center 2377 is at 2.078051 -3.888672 -0.053949 ESP Fit Center 2378 is at 2.493946 -3.873473 -0.053949 ESP Fit Center 2379 is at 2.903197 -3.797880 -0.053949 ESP Fit Center 2380 is at 4.945503 -0.228498 -0.463816 ESP Fit Center 2381 is at 4.801904 0.156507 -0.463816 ESP Fit Center 2382 is at 1.370774 -3.803228 -0.463816 ESP Fit Center 2383 is at 1.772297 -3.890574 -0.463816 ESP Fit Center 2384 is at 2.182164 -3.919888 -0.463816 ESP Fit Center 2385 is at 2.592030 -3.890574 -0.463816 ESP Fit Center 2386 is at 4.911982 -0.218608 -0.873683 ESP Fit Center 2387 is at 4.763312 0.170105 -0.873683 ESP Fit Center 2388 is at 1.261733 -3.737891 -0.873683 ESP Fit Center 2389 is at 1.664374 -3.843155 -0.873683 ESP Fit Center 2390 is at 2.078051 -3.888672 -0.873683 ESP Fit Center 2391 is at 4.671847 0.159080 -1.275206 ESP Fit Center 2392 is at 1.975659 -3.795501 -1.275206 ESP Fit Center 2393 is at 4.516369 0.149449 -1.660211 ESP Fit Center 2394 is at 4.297311 0.141704 -2.020861 ESP Fit Center 2395 is at 4.013201 0.136848 -2.349815 ESP Fit Center 2396 is at 3.881390 -0.221584 -2.640375 ESP Fit Center 2397 is at 3.656697 0.136013 -2.640375 ESP Fit Center 2398 is at 3.512533 -0.230872 -2.886626 ESP Fit Center 2399 is at 3.244930 0.098057 -2.886626 ESP Fit Center 2400 is at 3.306407 -0.630697 -3.083556 ESP Fit Center 2401 is at 3.098655 -0.270860 -3.083556 ESP Fit Center 2402 is at 2.780361 -0.003779 -3.083556 ESP Fit Center 2403 is at 2.389915 0.138331 -3.083556 ESP Fit Center 2404 is at 2.993553 -1.039888 -3.227156 ESP Fit Center 2405 is at 2.884848 -0.634193 -3.227156 ESP Fit Center 2406 is at 2.587858 -0.337204 -3.227156 ESP Fit Center 2407 is at 4.440700 0.986578 0.137791 ESP Fit Center 2408 is at 4.589732 0.559767 -0.266302 ESP Fit Center 2409 is at 4.551749 0.981793 -0.266302 ESP Fit Center 2410 is at 4.439021 1.390255 -0.266302 ESP Fit Center 2411 is at 4.626194 0.559767 -0.683058 ESP Fit Center 2412 is at 4.589732 0.976522 -0.683058 ESP Fit Center 2413 is at 4.481456 1.380615 -0.683058 ESP Fit Center 2414 is at 4.589732 0.559767 -1.099813 ESP Fit Center 2415 is at 4.551749 0.981793 -1.099813 ESP Fit Center 2416 is at 4.439021 1.390255 -1.099813 ESP Fit Center 2417 is at 4.255170 1.772024 -1.099813 ESP Fit Center 2418 is at 4.481456 0.559767 -1.503906 ESP Fit Center 2419 is at 4.440700 0.986578 -1.503906 ESP Fit Center 2420 is at 4.319907 1.397963 -1.503906 ESP Fit Center 2421 is at 4.123441 1.779053 -1.503906 ESP Fit Center 2422 is at 3.858404 2.116076 -1.503906 ESP Fit Center 2423 is at 4.304655 0.559767 -1.883058 ESP Fit Center 2424 is at 4.262108 0.978158 -1.883058 ESP Fit Center 2425 is at 4.136212 1.379420 -1.883058 ESP Fit Center 2426 is at 3.932118 1.747125 -1.883058 ESP Fit Center 2427 is at 3.658184 2.066220 -1.883058 ESP Fit Center 2428 is at 4.064700 0.559767 -2.225748 ESP Fit Center 2429 is at 4.015143 0.983755 -2.225748 ESP Fit Center 2430 is at 3.869143 1.384887 -2.225748 ESP Fit Center 2431 is at 3.634571 1.741536 -2.225748 ESP Fit Center 2432 is at 3.324074 2.034475 -2.225748 ESP Fit Center 2433 is at 3.768884 0.559767 -2.521564 ESP Fit Center 2434 is at 3.711677 0.975979 -2.521564 ESP Fit Center 2435 is at 3.544298 1.361324 -2.521564 ESP Fit Center 2436 is at 3.279162 1.687220 -2.521564 ESP Fit Center 2437 is at 2.935931 1.929498 -2.521564 ESP Fit Center 2438 is at 2.540063 2.070190 -2.521564 ESP Fit Center 2439 is at 0.811221 1.174376 -2.521564 ESP Fit Center 2440 is at 3.426194 0.559767 -2.761518 ESP Fit Center 2441 is at 3.353825 0.970191 -2.761518 ESP Fit Center 2442 is at 3.145447 1.331112 -2.761518 ESP Fit Center 2443 is at 2.826194 1.598997 -2.761518 ESP Fit Center 2444 is at 2.434571 1.741536 -2.761518 ESP Fit Center 2445 is at 2.017816 1.741536 -2.761518 ESP Fit Center 2446 is at 1.626194 1.598997 -2.761518 ESP Fit Center 2447 is at 1.306940 1.331112 -2.761518 ESP Fit Center 2448 is at 1.098562 0.970191 -2.761518 ESP Fit Center 2449 is at 3.047042 0.559767 -2.938320 ESP Fit Center 2450 is at 2.937069 0.970191 -2.938320 ESP Fit Center 2451 is at 2.636618 1.270642 -2.938320 ESP Fit Center 2452 is at 2.226194 1.380615 -2.938320 ESP Fit Center 2453 is at 1.815769 1.270642 -2.938320 ESP Fit Center 2454 is at 1.515318 0.970191 -2.938320 ESP Fit Center 2455 is at 2.642949 0.559767 -3.046596 ESP Fit Center 2456 is at 2.434571 0.920688 -3.046596 ESP Fit Center 2457 is at 2.017816 0.920688 -3.046596 ESP Fit Center 2458 is at 2.226194 0.559767 -3.083058 ESP Fit Center 2459 is at 3.554373 -3.560669 0.259051 ESP Fit Center 2460 is at 5.249133 -1.800267 -0.092397 ESP Fit Center 2461 is at 5.205315 -1.383370 -0.092397 ESP Fit Center 2462 is at 5.075777 -0.984693 -0.092397 ESP Fit Center 2463 is at 3.034370 -3.794449 -0.092397 ESP Fit Center 2464 is at 3.453564 -3.794449 -0.092397 ESP Fit Center 2465 is at 3.863597 -3.707293 -0.092397 ESP Fit Center 2466 is at 4.246550 -3.536792 -0.092397 ESP Fit Center 2467 is at 4.585685 -3.290396 -0.092397 ESP Fit Center 2468 is at 4.866180 -2.978874 -0.092397 ESP Fit Center 2469 is at 5.075777 -2.615842 -0.092397 ESP Fit Center 2470 is at 5.205315 -2.217165 -0.092397 ESP Fit Center 2471 is at 5.398456 -1.800267 -0.477846 ESP Fit Center 2472 is at 5.357059 -1.379947 -0.477846 ESP Fit Center 2473 is at 5.234456 -0.975780 -0.477846 ESP Fit Center 2474 is at 5.035360 -0.603297 -0.477846 ESP Fit Center 2475 is at 2.823647 -3.913359 -0.477846 ESP Fit Center 2476 is at 3.243967 -3.954757 -0.477846 ESP Fit Center 2477 is at 3.664287 -3.913359 -0.477846 ESP Fit Center 2478 is at 4.068454 -3.790756 -0.477846 ESP Fit Center 2479 is at 4.440937 -3.591660 -0.477846 ESP Fit Center 2480 is at 4.767421 -3.323721 -0.477846 ESP Fit Center 2481 is at 5.035360 -2.997238 -0.477846 ESP Fit Center 2482 is at 5.234456 -2.624755 -0.477846 ESP Fit Center 2483 is at 5.357059 -2.220587 -0.477846 ESP Fit Center 2484 is at 5.474412 -1.800267 -0.884170 ESP Fit Center 2485 is at 5.434105 -1.378153 -0.884170 ESP Fit Center 2486 is at 5.314640 -0.971295 -0.884170 ESP Fit Center 2487 is at 5.120336 -0.594398 -0.884170 ESP Fit Center 2488 is at 2.514460 -3.908039 -0.884170 ESP Fit Center 2489 is at 2.926542 -4.008009 -0.884170 ESP Fit Center 2490 is at 3.350096 -4.028186 -0.884170 ESP Fit Center 2491 is at 3.769814 -3.967839 -0.884170 ESP Fit Center 2492 is at 4.170527 -3.829151 -0.884170 ESP Fit Center 2493 is at 4.537752 -3.617134 -0.884170 ESP Fit Center 2494 is at 4.858216 -3.339450 -0.884170 ESP Fit Center 2495 is at 5.120336 -3.006137 -0.884170 ESP Fit Center 2496 is at 5.314640 -2.629240 -0.884170 ESP Fit Center 2497 is at 5.434105 -2.222382 -0.884170 ESP Fit Center 2498 is at 5.474412 -1.800267 -1.297532 ESP Fit Center 2499 is at 5.434105 -1.378153 -1.297532 ESP Fit Center 2500 is at 5.314640 -0.971295 -1.297532 ESP Fit Center 2501 is at 5.120336 -0.594398 -1.297532 ESP Fit Center 2502 is at 4.858216 -0.261084 -1.297532 ESP Fit Center 2503 is at 2.514460 -3.908039 -1.297532 ESP Fit Center 2504 is at 2.926542 -4.008009 -1.297532 ESP Fit Center 2505 is at 3.350096 -4.028186 -1.297532 ESP Fit Center 2506 is at 3.769814 -3.967839 -1.297532 ESP Fit Center 2507 is at 4.170527 -3.829151 -1.297532 ESP Fit Center 2508 is at 4.537752 -3.617134 -1.297532 ESP Fit Center 2509 is at 4.858216 -3.339450 -1.297532 ESP Fit Center 2510 is at 5.120336 -3.006137 -1.297532 ESP Fit Center 2511 is at 5.314640 -2.629240 -1.297532 ESP Fit Center 2512 is at 5.434105 -2.222382 -1.297532 ESP Fit Center 2513 is at 5.398456 -1.800267 -1.703856 ESP Fit Center 2514 is at 5.357059 -1.379947 -1.703856 ESP Fit Center 2515 is at 5.234456 -0.975780 -1.703856 ESP Fit Center 2516 is at 5.035360 -0.603297 -1.703856 ESP Fit Center 2517 is at 4.767421 -0.276813 -1.703856 ESP Fit Center 2518 is at 2.419480 -3.790756 -1.703856 ESP Fit Center 2519 is at 2.823647 -3.913359 -1.703856 ESP Fit Center 2520 is at 3.243967 -3.954757 -1.703856 ESP Fit Center 2521 is at 3.664287 -3.913359 -1.703856 ESP Fit Center 2522 is at 4.068454 -3.790756 -1.703856 ESP Fit Center 2523 is at 4.440937 -3.591660 -1.703856 ESP Fit Center 2524 is at 4.767421 -3.323721 -1.703856 ESP Fit Center 2525 is at 5.035360 -2.997238 -1.703856 ESP Fit Center 2526 is at 5.234456 -2.624755 -1.703856 ESP Fit Center 2527 is at 5.357059 -2.220587 -1.703856 ESP Fit Center 2528 is at 5.249133 -1.800267 -2.089305 ESP Fit Center 2529 is at 5.205315 -1.383370 -2.089305 ESP Fit Center 2530 is at 5.075777 -0.984693 -2.089305 ESP Fit Center 2531 is at 4.866180 -0.621660 -2.089305 ESP Fit Center 2532 is at 4.585685 -0.310139 -2.089305 ESP Fit Center 2533 is at 3.034370 -3.794449 -2.089305 ESP Fit Center 2534 is at 3.453564 -3.794449 -2.089305 ESP Fit Center 2535 is at 3.863597 -3.707293 -2.089305 ESP Fit Center 2536 is at 4.246550 -3.536792 -2.089305 ESP Fit Center 2537 is at 4.585685 -3.290396 -2.089305 ESP Fit Center 2538 is at 4.866180 -2.978874 -2.089305 ESP Fit Center 2539 is at 5.075777 -2.615842 -2.089305 ESP Fit Center 2540 is at 5.205315 -2.217165 -2.089305 ESP Fit Center 2541 is at 5.031526 -1.800267 -2.440753 ESP Fit Center 2542 is at 4.983342 -1.388028 -2.440753 ESP Fit Center 2543 is at 4.841388 -0.998013 -2.440753 ESP Fit Center 2544 is at 4.613316 -0.651247 -2.440753 ESP Fit Center 2545 is at 4.311423 -0.366425 -2.440753 ESP Fit Center 2546 is at 3.140030 -3.584802 -2.440753 ESP Fit Center 2547 is at 3.554373 -3.560669 -2.440753 ESP Fit Center 2548 is at 3.951983 -3.441632 -2.440753 ESP Fit Center 2549 is at 4.311423 -3.234110 -2.440753 ESP Fit Center 2550 is at 4.613316 -2.949288 -2.440753 ESP Fit Center 2551 is at 4.841388 -2.602522 -2.440753 ESP Fit Center 2552 is at 4.983342 -2.212507 -2.440753 ESP Fit Center 2553 is at 4.753045 -1.800267 -2.746231 ESP Fit Center 2554 is at 4.691917 -1.375111 -2.746231 ESP Fit Center 2555 is at 4.513484 -0.984398 -2.746231 ESP Fit Center 2556 is at 4.232203 -0.659782 -2.746231 ESP Fit Center 2557 is at 3.870861 -0.427561 -2.746231 ESP Fit Center 2558 is at 3.029203 -3.293985 -2.746231 ESP Fit Center 2559 is at 3.458731 -3.293985 -2.746231 ESP Fit Center 2560 is at 3.870861 -3.172973 -2.746231 ESP Fit Center 2561 is at 4.232203 -2.940753 -2.746231 ESP Fit Center 2562 is at 4.513484 -2.616137 -2.746231 ESP Fit Center 2563 is at 4.691917 -2.225424 -2.746231 ESP Fit Center 2564 is at 4.423175 -1.800267 -2.995337 ESP Fit Center 2565 is at 4.343546 -1.374288 -2.995337 ESP Fit Center 2566 is at 4.115412 -1.005840 -2.995337 ESP Fit Center 2567 is at 3.769585 -0.744684 -2.995337 ESP Fit Center 2568 is at 3.352771 -2.974445 -2.995337 ESP Fit Center 2569 is at 3.769585 -2.855851 -2.995337 ESP Fit Center 2570 is at 4.115412 -2.594695 -2.995337 ESP Fit Center 2571 is at 4.343546 -2.226246 -2.995337 ESP Fit Center 2572 is at 4.053148 -1.800267 -3.179589 ESP Fit Center 2573 is at 3.944739 -1.395677 -3.179589 ESP Fit Center 2574 is at 3.648558 -1.099496 -3.179589 ESP Fit Center 2575 is at 3.243967 -0.991086 -3.179589 ESP Fit Center 2576 is at 3.243967 -2.609449 -3.179589 ESP Fit Center 2577 is at 3.648558 -2.501039 -3.179589 ESP Fit Center 2578 is at 3.944739 -2.204858 -3.179589 ESP Fit Center 2579 is at 3.655566 -1.800267 -3.292711 ESP Fit Center 2580 is at 3.449766 -1.443812 -3.292711 ESP Fit Center 2581 is at 3.038168 -1.443812 -3.292711 ESP Fit Center 2582 is at 3.038168 -2.156722 -3.292711 ESP Fit Center 2583 is at 3.449766 -2.156722 -3.292711 ESP Fit Center 2584 is at 3.243967 -1.800267 -3.330851 ESP Fit Center 2585 is at 0.774817 -1.146819 2.986735 ESP Fit Center 2586 is at 0.774817 -1.580177 2.986735 ESP Fit Center 2587 is at 0.485997 -1.788654 2.737628 ESP Fit Center 2588 is at 0.664429 -2.179367 2.737628 ESP Fit Center 2589 is at 0.254191 -1.974879 2.432150 ESP Fit Center 2590 is at 0.440463 -2.345777 2.432150 ESP Fit Center 2591 is at 0.707249 -2.663721 2.432150 ESP Fit Center 2592 is at 1.040167 -2.911569 2.432150 ESP Fit Center 2593 is at 0.102136 -2.179072 2.080702 ESP Fit Center 2594 is at 0.311733 -2.542105 2.080702 ESP Fit Center 2595 is at 0.592229 -2.853626 2.080702 ESP Fit Center 2596 is at 0.931364 -3.100022 2.080702 ESP Fit Center 2597 is at 1.314316 -3.270524 2.080702 ESP Fit Center 2598 is at 0.142554 -2.560468 1.695253 ESP Fit Center 2599 is at 0.410492 -2.886952 1.695253 ESP Fit Center 2600 is at 0.736976 -3.154890 1.695253 ESP Fit Center 2601 is at 1.109459 -3.353986 1.695253 ESP Fit Center 2602 is at 1.513626 -3.476589 1.695253 ESP Fit Center 2603 is at 0.180699 -2.742267 1.288929 ESP Fit Center 2604 is at 0.473316 -3.049155 1.288929 ESP Fit Center 2605 is at 0.818724 -3.295119 1.288929 ESP Fit Center 2606 is at 1.204440 -3.471270 1.288929 ESP Fit Center 2607 is at 1.616521 -3.571240 1.288929 ESP Fit Center 2608 is at 2.040075 -3.591416 1.288929 ESP Fit Center 2609 is at 0.180699 -2.742267 0.875567 ESP Fit Center 2610 is at 0.473316 -3.049155 0.875567 ESP Fit Center 2611 is at 0.818724 -3.295119 0.875567 ESP Fit Center 2612 is at 1.204440 -3.471270 0.875567 ESP Fit Center 2613 is at 1.616521 -3.571240 0.875567 ESP Fit Center 2614 is at 2.040075 -3.591416 0.875567 ESP Fit Center 2615 is at 4.254322 -1.427400 4.050362 ESP Fit Center 2616 is at 4.181953 -1.016976 4.050362 ESP Fit Center 2617 is at 3.973575 -0.656055 4.050362 ESP Fit Center 2618 is at 3.654322 -0.388169 4.050362 ESP Fit Center 2619 is at 3.262700 -0.245630 4.050362 ESP Fit Center 2620 is at 2.845944 -0.245630 4.050362 ESP Fit Center 2621 is at 4.597012 -1.427400 3.810407 ESP Fit Center 2622 is at 4.539805 -1.011187 3.810407 ESP Fit Center 2623 is at 4.372427 -0.625843 3.810407 ESP Fit Center 2624 is at 2.537707 0.026217 3.810407 ESP Fit Center 2625 is at 2.164683 -0.167068 3.810407 ESP Fit Center 2626 is at 4.372427 -2.228957 3.810407 ESP Fit Center 2627 is at 4.539805 -1.843613 3.810407 ESP Fit Center 2628 is at 4.892829 -1.427400 3.514591 ESP Fit Center 2629 is at 4.843272 -1.003411 3.514591 ESP Fit Center 2630 is at 2.135069 0.164794 3.514591 ESP Fit Center 2631 is at 1.792662 -0.090118 3.514591 ESP Fit Center 2632 is at 1.518272 -0.417124 3.514591 ESP Fit Center 2633 is at 4.152202 -2.902109 3.514591 ESP Fit Center 2634 is at 4.462700 -2.609169 3.514591 ESP Fit Center 2635 is at 4.697272 -2.252520 3.514591 ESP Fit Center 2636 is at 4.843272 -1.851389 3.514591 ESP Fit Center 2637 is at 5.132783 -1.427400 3.171901 ESP Fit Center 2638 is at 5.090237 -1.009009 3.171901 ESP Fit Center 2639 is at 1.477273 -0.073547 3.171901 ESP Fit Center 2640 is at 1.237027 -0.418719 3.171901 ESP Fit Center 2641 is at 1.071181 -0.805185 3.171901 ESP Fit Center 2642 is at 4.153753 -3.191274 3.171901 ESP Fit Center 2643 is at 4.486313 -2.933853 3.171901 ESP Fit Center 2644 is at 4.760247 -2.614758 3.171901 ESP Fit Center 2645 is at 4.964340 -2.247053 3.171901 ESP Fit Center 2646 is at 5.090237 -1.845791 3.171901 ESP Fit Center 2647 is at 5.309584 -1.427400 2.792749 ESP Fit Center 2648 is at 5.268829 -1.000589 2.792749 ESP Fit Center 2649 is at 3.161632 -3.680108 2.792749 ESP Fit Center 2650 is at 3.586020 -3.619090 2.792749 ESP Fit Center 2651 is at 5.268829 -1.854211 2.792749 ESP Fit Center 2652 is at 5.417861 -1.427400 2.388656 ESP Fit Center 2653 is at 5.379878 -1.005374 2.388656 ESP Fit Center 2654 is at 2.125392 -3.600739 2.388656 ESP Fit Center 2655 is at 2.528385 -3.731680 2.388656 ESP Fit Center 2656 is at 2.948282 -3.788558 2.388656 ESP Fit Center 2657 is at 3.371588 -3.769548 2.388656 ESP Fit Center 2658 is at 5.417861 -1.010644 1.971901 ESP Fit Center 2659 is at 1.854322 -3.505861 1.971901 ESP Fit Center 2660 is at 2.233474 -3.682662 1.971901 ESP Fit Center 2661 is at 2.637566 -3.790938 1.971901 ESP Fit Center 2662 is at 3.054322 -3.827400 1.971901 ESP Fit Center 2663 is at 2.125392 -3.600739 1.555145 ESP Fit Center 2664 is at 2.528385 -3.731680 1.555145 ESP Fit Center 2665 is at 5.148035 -0.589203 1.151052 ESP Fit Center 2666 is at 2.733365 -3.659707 1.151052 ESP Fit Center 2667 is at 4.964340 -0.607747 0.771901 ESP Fit Center 2668 is at 3.882882 -0.438325 4.000050 ESP Fit Center 2669 is at 3.669262 -0.068324 4.000050 ESP Fit Center 2670 is at 3.242022 -0.068324 4.000050 ESP Fit Center 2671 is at 4.288699 -0.438325 3.858049 ESP Fit Center 2672 is at 4.177090 -0.021796 3.858049 ESP Fit Center 2673 is at 3.872170 0.283123 3.858049 ESP Fit Center 2674 is at 3.455642 0.394732 3.858049 ESP Fit Center 2675 is at 3.039113 0.283123 3.858049 ESP Fit Center 2676 is at 4.652742 -0.438325 3.629305 ESP Fit Center 2677 is at 4.580548 -0.028892 3.629305 ESP Fit Center 2678 is at 4.372674 0.331156 3.629305 ESP Fit Center 2679 is at 4.054192 0.598395 3.629305 ESP Fit Center 2680 is at 3.663516 0.740589 3.629305 ESP Fit Center 2681 is at 3.247767 0.740589 3.629305 ESP Fit Center 2682 is at 2.857092 0.598395 3.629305 ESP Fit Center 2683 is at 2.538610 0.331156 3.629305 ESP Fit Center 2684 is at 4.956758 -0.438325 3.325289 ESP Fit Center 2685 is at 4.895952 -0.015411 3.325289 ESP Fit Center 2686 is at 4.718461 0.373240 3.325289 ESP Fit Center 2687 is at 4.438664 0.696143 3.325289 ESP Fit Center 2688 is at 4.079228 0.927139 3.325289 ESP Fit Center 2689 is at 3.669273 1.047512 3.325289 ESP Fit Center 2690 is at 3.242011 1.047512 3.325289 ESP Fit Center 2691 is at 5.185502 -0.438325 2.961245 ESP Fit Center 2692 is at 5.135235 -0.024342 2.961245 ESP Fit Center 2693 is at 4.987357 0.365581 2.961245 ESP Fit Center 2694 is at 4.750461 0.708785 2.961245 ESP Fit Center 2695 is at 4.438314 0.985322 2.961245 ESP Fit Center 2696 is at 4.069059 1.179123 2.961245 ESP Fit Center 2697 is at 3.664153 1.278923 2.961245 ESP Fit Center 2698 is at 5.327503 -0.438325 2.555429 ESP Fit Center 2699 is at 5.280572 -0.021796 2.555429 ESP Fit Center 2700 is at 5.142131 0.373845 2.555429 ESP Fit Center 2701 is at 4.919122 0.728762 2.555429 ESP Fit Center 2702 is at 4.622728 1.025155 2.555429 ESP Fit Center 2703 is at 4.267812 1.248164 2.555429 ESP Fit Center 2704 is at 5.375642 -0.438325 2.128189 ESP Fit Center 2705 is at 5.330753 -0.025582 2.128189 ESP Fit Center 2706 is at 5.198187 0.367862 2.128189 ESP Fit Center 2707 is at 4.984140 0.723610 2.128189 ESP Fit Center 2708 is at 4.698623 1.025026 2.128189 ESP Fit Center 2709 is at 4.354986 1.258018 2.128189 ESP Fit Center 2710 is at 5.327503 -0.438325 1.700948 ESP Fit Center 2711 is at 5.280572 -0.021796 1.700948 ESP Fit Center 2712 is at 5.142131 0.373845 1.700948 ESP Fit Center 2713 is at 4.919122 0.728762 1.700948 ESP Fit Center 2714 is at 4.622728 1.025155 1.700948 ESP Fit Center 2715 is at 4.267812 1.248164 1.700948 ESP Fit Center 2716 is at 5.185502 -0.438325 1.295132 ESP Fit Center 2717 is at 5.135235 -0.024342 1.295132 ESP Fit Center 2718 is at 4.987357 0.365581 1.295132 ESP Fit Center 2719 is at 4.750461 0.708785 1.295132 ESP Fit Center 2720 is at 4.438314 0.985322 1.295132 ESP Fit Center 2721 is at 4.895952 -0.015411 0.931088 ESP Fit Center 2722 is at 4.718461 0.373240 0.931088 ESP Fit Center 2723 is at 4.438664 0.696143 0.931088 ESP Fit Center 2724 is at 2.681028 -1.823020 4.824212 ESP Fit Center 2725 is at 3.108268 -1.823020 4.776074 ESP Fit Center 2726 is at 2.894648 -1.453019 4.776074 ESP Fit Center 2727 is at 2.467408 -1.453019 4.776074 ESP Fit Center 2728 is at 2.253788 -1.823020 4.776074 ESP Fit Center 2729 is at 2.467408 -2.193021 4.776074 ESP Fit Center 2730 is at 2.894648 -2.193021 4.776074 ESP Fit Center 2731 is at 3.514085 -1.823020 4.634072 ESP Fit Center 2732 is at 3.402476 -1.406492 4.634072 ESP Fit Center 2733 is at 3.097556 -1.101572 4.634072 ESP Fit Center 2734 is at 2.681028 -0.989963 4.634072 ESP Fit Center 2735 is at 2.264499 -1.101572 4.634072 ESP Fit Center 2736 is at 1.959579 -1.406492 4.634072 ESP Fit Center 2737 is at 1.847971 -1.823020 4.634072 ESP Fit Center 2738 is at 1.959579 -2.239548 4.634072 ESP Fit Center 2739 is at 2.264499 -2.544468 4.634072 ESP Fit Center 2740 is at 2.681028 -2.656077 4.634072 ESP Fit Center 2741 is at 3.097556 -2.544468 4.634072 ESP Fit Center 2742 is at 3.402476 -2.239548 4.634072 ESP Fit Center 2743 is at 3.878128 -1.823020 4.405328 ESP Fit Center 2744 is at 3.805934 -1.413588 4.405328 ESP Fit Center 2745 is at 3.598060 -1.053539 4.405328 ESP Fit Center 2746 is at 3.279578 -0.786301 4.405328 ESP Fit Center 2747 is at 2.888902 -0.644106 4.405328 ESP Fit Center 2748 is at 2.473154 -0.644106 4.405328 ESP Fit Center 2749 is at 2.082478 -0.786301 4.405328 ESP Fit Center 2750 is at 1.763996 -1.053539 4.405328 ESP Fit Center 2751 is at 1.556121 -1.413588 4.405328 ESP Fit Center 2752 is at 1.483927 -1.823020 4.405328 ESP Fit Center 2753 is at 1.556121 -2.232452 4.405328 ESP Fit Center 2754 is at 1.763996 -2.592501 4.405328 ESP Fit Center 2755 is at 2.082478 -2.859739 4.405328 ESP Fit Center 2756 is at 2.473154 -3.001934 4.405328 ESP Fit Center 2757 is at 2.888902 -3.001934 4.405328 ESP Fit Center 2758 is at 3.279578 -2.859739 4.405328 ESP Fit Center 2759 is at 3.598060 -2.592501 4.405328 ESP Fit Center 2760 is at 3.805934 -2.232452 4.405328 ESP Fit Center 2761 is at 4.182144 -1.823020 4.101312 ESP Fit Center 2762 is at 2.467397 -0.337183 4.101312 ESP Fit Center 2763 is at 2.057442 -0.457556 4.101312 ESP Fit Center 2764 is at 1.698006 -0.688552 4.101312 ESP Fit Center 2765 is at 1.418208 -1.011455 4.101312 ESP Fit Center 2766 is at 1.240717 -1.400107 4.101312 ESP Fit Center 2767 is at 1.179911 -1.823020 4.101312 ESP Fit Center 2768 is at 1.240717 -2.245933 4.101312 ESP Fit Center 2769 is at 1.418208 -2.634585 4.101312 ESP Fit Center 2770 is at 1.698006 -2.957488 4.101312 ESP Fit Center 2771 is at 2.057442 -3.188484 4.101312 ESP Fit Center 2772 is at 2.467397 -3.308857 4.101312 ESP Fit Center 2773 is at 2.894659 -3.308857 4.101312 ESP Fit Center 2774 is at 3.304614 -3.188484 4.101312 ESP Fit Center 2775 is at 3.664050 -2.957488 4.101312 ESP Fit Center 2776 is at 3.943847 -2.634585 4.101312 ESP Fit Center 2777 is at 4.121339 -2.245933 4.101312 ESP Fit Center 2778 is at 1.698355 -0.399373 3.737269 ESP Fit Center 2779 is at 1.386209 -0.675910 3.737269 ESP Fit Center 2780 is at 1.149313 -1.019114 3.737269 ESP Fit Center 2781 is at 1.001434 -1.409037 3.737269 ESP Fit Center 2782 is at 0.951168 -1.823020 3.737269 ESP Fit Center 2783 is at 1.001434 -2.237003 3.737269 ESP Fit Center 2784 is at 1.149313 -2.626926 3.737269 ESP Fit Center 2785 is at 1.386209 -2.970130 3.737269 ESP Fit Center 2786 is at 1.698355 -3.246667 3.737269 ESP Fit Center 2787 is at 2.067611 -3.440467 3.737269 ESP Fit Center 2788 is at 2.472516 -3.540268 3.737269 ESP Fit Center 2789 is at 2.889539 -3.540268 3.737269 ESP Fit Center 2790 is at 3.294445 -3.440467 3.737269 ESP Fit Center 2791 is at 3.663700 -3.246667 3.737269 ESP Fit Center 2792 is at 3.975847 -2.970130 3.737269 ESP Fit Center 2793 is at 4.212743 -2.626926 3.737269 ESP Fit Center 2794 is at 1.217548 -0.655933 3.331452 ESP Fit Center 2795 is at 0.994539 -1.010850 3.331452 ESP Fit Center 2796 is at 0.856098 -1.406492 3.331452 ESP Fit Center 2797 is at 0.809166 -1.823020 3.331452 ESP Fit Center 2798 is at 0.856098 -2.239548 3.331452 ESP Fit Center 2799 is at 0.994539 -2.635190 3.331452 ESP Fit Center 2800 is at 1.217548 -2.990107 3.331452 ESP Fit Center 2801 is at 1.513941 -3.286500 3.331452 ESP Fit Center 2802 is at 1.868858 -3.509509 3.331452 ESP Fit Center 2803 is at 2.264499 -3.647950 3.331452 ESP Fit Center 2804 is at 2.681028 -3.694882 3.331452 ESP Fit Center 2805 is at 3.097556 -3.647950 3.331452 ESP Fit Center 2806 is at 3.493198 -3.509509 3.331452 ESP Fit Center 2807 is at 3.848114 -3.286500 3.331452 ESP Fit Center 2808 is at 0.772283 -2.030609 2.904212 ESP Fit Center 2809 is at 0.861534 -2.436079 2.904212 ESP Fit Center 2810 is at 1.035862 -2.812883 2.904212 ESP Fit Center 2811 is at 1.287116 -3.143403 2.904212 ESP Fit Center 2812 is at 1.603549 -3.412183 2.904212 ESP Fit Center 2813 is at 1.970363 -3.606655 2.904212 ESP Fit Center 2814 is at 2.370406 -3.717727 2.904212 ESP Fit Center 2815 is at 2.784975 -3.740204 2.904212 ESP Fit Center 2816 is at 3.194682 -3.673036 2.904212 ESP Fit Center 2817 is at 1.217548 -2.990107 2.476972 ESP Fit Center 2818 is at 1.513941 -3.286500 2.476972 ESP Fit Center 2819 is at 1.868858 -3.509509 2.476972 ESP Fit Center 2820 is at 2.264499 -3.647950 2.476972 ESP Fit Center 2821 is at 4.403289 -3.123799 3.065124 ESP Fit Center 2822 is at 4.721771 -2.856561 3.065124 ESP Fit Center 2823 is at 4.929645 -2.496512 3.065124 ESP Fit Center 2824 is at 5.305855 -2.087080 2.761108 ESP Fit Center 2825 is at 4.018370 -3.572917 2.761108 ESP Fit Center 2826 is at 4.428325 -3.452543 2.761108 ESP Fit Center 2827 is at 4.787761 -3.221548 2.761108 ESP Fit Center 2828 is at 5.067558 -2.898645 2.761108 ESP Fit Center 2829 is at 5.245049 -2.509993 2.761108 ESP Fit Center 2830 is at 5.534599 -2.087080 2.397065 ESP Fit Center 2831 is at 5.484332 -1.673097 2.397065 ESP Fit Center 2832 is at 3.596227 -3.804327 2.397065 ESP Fit Center 2833 is at 4.013250 -3.804327 2.397065 ESP Fit Center 2834 is at 4.418155 -3.704527 2.397065 ESP Fit Center 2835 is at 4.787411 -3.510727 2.397065 ESP Fit Center 2836 is at 5.099557 -3.234189 2.397065 ESP Fit Center 2837 is at 5.336454 -2.890986 2.397065 ESP Fit Center 2838 is at 5.484332 -2.501062 2.397065 ESP Fit Center 2839 is at 5.676600 -2.087080 1.991248 ESP Fit Center 2840 is at 5.629669 -1.670551 1.991248 ESP Fit Center 2841 is at 5.491228 -1.274909 1.991248 ESP Fit Center 2842 is at 3.388210 -3.912010 1.991248 ESP Fit Center 2843 is at 3.804739 -3.958941 1.991248 ESP Fit Center 2844 is at 4.221267 -3.912010 1.991248 ESP Fit Center 2845 is at 4.616909 -3.773569 1.991248 ESP Fit Center 2846 is at 4.971825 -3.550560 1.991248 ESP Fit Center 2847 is at 5.268219 -3.254166 1.991248 ESP Fit Center 2848 is at 5.491228 -2.899250 1.991248 ESP Fit Center 2849 is at 5.629669 -2.503608 1.991248 ESP Fit Center 2850 is at 5.724739 -2.087080 1.564008 ESP Fit Center 2851 is at 5.679850 -1.674336 1.564008 ESP Fit Center 2852 is at 5.547283 -1.280893 1.564008 ESP Fit Center 2853 is at 3.094073 -3.870715 1.564008 ESP Fit Center 2854 is at 3.494117 -3.981787 1.564008 ESP Fit Center 2855 is at 3.908685 -4.004264 1.564008 ESP Fit Center 2856 is at 4.318393 -3.937096 1.564008 ESP Fit Center 2857 is at 4.704083 -3.783423 1.564008 ESP Fit Center 2858 is at 5.047720 -3.550431 1.564008 ESP Fit Center 2859 is at 5.333237 -3.249014 1.564008 ESP Fit Center 2860 is at 5.547283 -2.893267 1.564008 ESP Fit Center 2861 is at 5.679850 -2.499823 1.564008 ESP Fit Center 2862 is at 5.676600 -2.087080 1.136768 ESP Fit Center 2863 is at 5.629669 -1.670551 1.136768 ESP Fit Center 2864 is at 5.491228 -1.274909 1.136768 ESP Fit Center 2865 is at 5.268219 -0.919993 1.136768 ESP Fit Center 2866 is at 2.992568 -3.773569 1.136768 ESP Fit Center 2867 is at 3.388210 -3.912010 1.136768 ESP Fit Center 2868 is at 3.804739 -3.958941 1.136768 ESP Fit Center 2869 is at 4.221267 -3.912010 1.136768 ESP Fit Center 2870 is at 4.616909 -3.773569 1.136768 ESP Fit Center 2871 is at 4.971825 -3.550560 1.136768 ESP Fit Center 2872 is at 5.268219 -3.254166 1.136768 ESP Fit Center 2873 is at 5.491228 -2.899250 1.136768 ESP Fit Center 2874 is at 5.629669 -2.503608 1.136768 ESP Fit Center 2875 is at 5.534599 -2.087080 0.730951 ESP Fit Center 2876 is at 5.484332 -1.673097 0.730951 ESP Fit Center 2877 is at 5.336454 -1.283174 0.730951 ESP Fit Center 2878 is at 5.099557 -0.939970 0.730951 ESP Fit Center 2879 is at 3.191322 -3.704527 0.730951 ESP Fit Center 2880 is at 3.596227 -3.804327 0.730951 ESP Fit Center 2881 is at 4.013250 -3.804327 0.730951 ESP Fit Center 2882 is at 4.418155 -3.704527 0.730951 ESP Fit Center 2883 is at 4.787411 -3.510727 0.730951 ESP Fit Center 2884 is at 5.099557 -3.234189 0.730951 ESP Fit Center 2885 is at 5.336454 -2.890986 0.730951 ESP Fit Center 2886 is at 5.484332 -2.501062 0.730951 ESP Fit Center 2887 is at 5.305855 -2.087080 0.366907 ESP Fit Center 2888 is at 5.245049 -1.664166 0.366907 ESP Fit Center 2889 is at 5.067558 -1.275515 0.366907 ESP Fit Center 2890 is at 3.591107 -3.572917 0.366907 ESP Fit Center 2891 is at 4.018370 -3.572917 0.366907 ESP Fit Center 2892 is at 4.428325 -3.452543 0.366907 ESP Fit Center 2893 is at 4.787761 -3.221548 0.366907 ESP Fit Center 2894 is at 5.067558 -2.898645 0.366907 ESP Fit Center 2895 is at 5.245049 -2.509993 0.366907 ESP Fit Center 2896 is at 0.262219 3.004175 2.214179 ESP Fit Center 2897 is at 0.012995 2.676326 2.214179 ESP Fit Center 2898 is at 1.749028 3.881111 1.907405 ESP Fit Center 2899 is at 1.333320 3.861308 1.907405 ESP Fit Center 2900 is at 0.928871 3.763190 1.907405 ESP Fit Center 2901 is at 0.550301 3.590303 1.907405 ESP Fit Center 2902 is at 0.211291 3.348895 1.907405 ESP Fit Center 2903 is at -0.075906 3.047691 1.907405 ESP Fit Center 2904 is at 3.531502 3.217815 1.561633 ESP Fit Center 2905 is at 3.246916 3.514746 1.561633 ESP Fit Center 2906 is at 2.916243 3.759311 1.561633 ESP Fit Center 2907 is at 2.548994 3.944474 1.561633 ESP Fit Center 2908 is at 2.155735 4.064908 1.561633 ESP Fit Center 2909 is at 1.747780 4.117148 1.561633 ESP Fit Center 2910 is at 1.336863 4.099693 1.561633 ESP Fit Center 2911 is at 0.934808 4.013043 1.561633 ESP Fit Center 2912 is at 0.553179 3.859692 1.561633 ESP Fit Center 2913 is at 0.202956 3.644052 1.561633 ESP Fit Center 2914 is at -0.105785 3.372325 1.561633 ESP Fit Center 2915 is at 4.251312 1.694462 1.184588 ESP Fit Center 2916 is at 4.219222 2.102200 1.184588 ESP Fit Center 2917 is at 4.123743 2.499898 1.184588 ESP Fit Center 2918 is at 3.967226 2.877764 1.184588 ESP Fit Center 2919 is at 3.753525 3.226493 1.184588 ESP Fit Center 2920 is at 3.487901 3.537498 1.184588 ESP Fit Center 2921 is at 3.176896 3.803122 1.184588 ESP Fit Center 2922 is at 2.828167 4.016823 1.184588 ESP Fit Center 2923 is at 0.839429 4.173340 1.184588 ESP Fit Center 2924 is at 0.461563 4.016823 1.184588 ESP Fit Center 2925 is at 0.112834 3.803122 1.184588 ESP Fit Center 2926 is at 4.219222 1.286724 1.184588 ESP Fit Center 2927 is at 4.374663 1.694462 0.784692 ESP Fit Center 2928 is at 4.342671 2.111164 0.784692 ESP Fit Center 2929 is at 4.247445 2.518099 0.784692 ESP Fit Center 2930 is at 4.091216 2.905728 0.784692 ESP Fit Center 2931 is at 3.877647 3.264966 0.784692 ESP Fit Center 2932 is at 3.611744 3.587393 0.784692 ESP Fit Center 2933 is at 0.161035 3.985760 0.784692 ESP Fit Center 2934 is at 4.247445 0.870826 0.784692 ESP Fit Center 2935 is at 4.342671 1.277760 0.784692 ESP Fit Center 2936 is at 4.437036 1.694462 0.370878 ESP Fit Center 2937 is at 4.405850 2.110614 0.370878 ESP Fit Center 2938 is at 4.312987 2.517469 0.370878 ESP Fit Center 2939 is at 4.160524 2.905940 0.370878 ESP Fit Center 2940 is at 3.951865 3.267348 0.370878 ESP Fit Center 2941 is at 4.405850 1.278311 0.370878 ESP Fit Center 2942 is at 4.437036 1.694462 -0.047611 ESP Fit Center 2943 is at 4.405850 2.110614 -0.047611 ESP Fit Center 2944 is at 4.312987 2.517469 -0.047611 ESP Fit Center 2945 is at 4.160524 2.905940 -0.047611 ESP Fit Center 2946 is at 3.951865 3.267348 -0.047611 ESP Fit Center 2947 is at 4.374663 1.694462 -0.461425 ESP Fit Center 2948 is at 4.342671 2.111164 -0.461425 ESP Fit Center 2949 is at 4.247445 2.518099 -0.461425 ESP Fit Center 2950 is at 4.091216 2.905728 -0.461425 ESP Fit Center 2951 is at 4.219222 2.102200 -0.861321 ESP Fit Center 2952 is at 4.123743 2.499898 -0.861321 ESP Fit Center 2953 is at 3.967226 2.877764 -0.861321 ESP Fit Center 2954 is at 4.034857 2.104267 -1.238367 ESP Fit Center 2955 is at 3.931221 2.502283 -1.238367 ESP Fit Center 2956 is at 3.677182 2.508079 -1.584138 ESP Fit Center 2957 is at 0.503257 1.278951 -2.361079 ESP Fit Center 2958 is at 2.359608 2.107119 -2.513970 ESP Fit Center 2959 is at 0.930122 2.107119 -2.513970 ESP Fit Center 2960 is at 0.819551 1.694462 -2.513970 ESP Fit Center 2961 is at 1.853524 2.055871 -2.607093 ESP Fit Center 2962 is at 1.436206 2.055871 -2.607093 ESP Fit Center 2963 is at 1.227547 1.694462 -2.607093 ESP Fit Center 2964 is at -0.149564 2.205791 2.381596 ESP Fit Center 2965 is at -0.357942 2.566712 2.204795 ESP Fit Center 2966 is at -0.749564 2.424174 2.204795 ESP Fit Center 2967 is at -0.254841 2.924037 1.964840 ESP Fit Center 2968 is at -0.666179 2.838560 1.964840 ESP Fit Center 2969 is at -1.039203 2.645275 1.964840 ESP Fit Center 2970 is at -1.346246 2.358516 1.964840 ESP Fit Center 2971 is at -0.256464 3.220339 1.669024 ESP Fit Center 2972 is at -0.676854 3.146213 1.669024 ESP Fit Center 2973 is at -1.068817 2.977137 1.669024 ESP Fit Center 2974 is at -0.254836 3.460736 1.326334 ESP Fit Center 2975 is at 2.723310 4.105429 1.161953 ESP Fit Center 2976 is at 2.361968 4.337649 1.161953 ESP Fit Center 2977 is at 1.949838 4.458662 1.161953 ESP Fit Center 2978 is at 1.520310 4.458662 1.161953 ESP Fit Center 2979 is at 1.108180 4.337649 1.161953 ESP Fit Center 2980 is at 3.104423 4.113964 0.856475 ESP Fit Center 2981 is at 2.802530 4.398786 0.856475 ESP Fit Center 2982 is at 2.443090 4.606309 0.856475 ESP Fit Center 2983 is at 2.045480 4.725345 0.856475 ESP Fit Center 2984 is at 1.631137 4.749478 0.856475 ESP Fit Center 2985 is at 1.222396 4.677406 0.856475 ESP Fit Center 2986 is at 0.841295 4.513015 0.856475 ESP Fit Center 2987 is at 0.508377 4.265167 0.856475 ESP Fit Center 2988 is at 3.566884 3.780518 0.505027 ESP Fit Center 2989 is at 3.357287 4.143550 0.505027 ESP Fit Center 2990 is at 3.076792 4.455072 0.505027 ESP Fit Center 2991 is at 2.737657 4.701468 0.505027 ESP Fit Center 2992 is at 2.354704 4.871970 0.505027 ESP Fit Center 2993 is at 1.944671 4.959125 0.505027 ESP Fit Center 2994 is at 1.525477 4.959125 0.505027 ESP Fit Center 2995 is at 1.115444 4.871970 0.505027 ESP Fit Center 2996 is at 0.732491 4.701468 0.505027 ESP Fit Center 2997 is at 0.393356 4.455072 0.505027 ESP Fit Center 2998 is at 0.112861 4.143550 0.505027 ESP Fit Center 2999 is at 3.725563 3.789431 0.119578 ESP Fit Center 3000 is at 3.526466 4.161914 0.119578 ESP Fit Center 3001 is at 3.258528 4.488398 0.119578 ESP Fit Center 3002 is at 2.932044 4.756336 0.119578 ESP Fit Center 3003 is at 2.559561 4.955432 0.119578 ESP Fit Center 3004 is at 2.155394 5.078035 0.119578 ESP Fit Center 3005 is at 1.735074 5.119433 0.119578 ESP Fit Center 3006 is at 1.314754 5.078035 0.119578 ESP Fit Center 3007 is at 0.910587 4.955432 0.119578 ESP Fit Center 3008 is at 0.538104 4.756336 0.119578 ESP Fit Center 3009 is at 0.211620 4.488398 0.119578 ESP Fit Center 3010 is at 3.925212 3.387058 -0.286745 ESP Fit Center 3011 is at 3.805747 3.793916 -0.286745 ESP Fit Center 3012 is at 3.611443 4.170813 -0.286745 ESP Fit Center 3013 is at 3.349323 4.504127 -0.286745 ESP Fit Center 3014 is at 3.028859 4.781810 -0.286745 ESP Fit Center 3015 is at 2.661634 4.993827 -0.286745 ESP Fit Center 3016 is at 2.260921 5.132515 -0.286745 ESP Fit Center 3017 is at 1.841203 5.192862 -0.286745 ESP Fit Center 3018 is at 1.417649 5.172685 -0.286745 ESP Fit Center 3019 is at 1.005567 5.072716 -0.286745 ESP Fit Center 3020 is at 0.619852 4.896565 -0.286745 ESP Fit Center 3021 is at 0.274443 4.650601 -0.286745 ESP Fit Center 3022 is at 3.925212 3.387058 -0.700108 ESP Fit Center 3023 is at 3.805747 3.793916 -0.700108 ESP Fit Center 3024 is at 3.611443 4.170813 -0.700108 ESP Fit Center 3025 is at 3.349323 4.504127 -0.700108 ESP Fit Center 3026 is at 3.028859 4.781810 -0.700108 ESP Fit Center 3027 is at 2.661634 4.993827 -0.700108 ESP Fit Center 3028 is at 2.260921 5.132515 -0.700108 ESP Fit Center 3029 is at 1.841203 5.192862 -0.700108 ESP Fit Center 3030 is at 1.417649 5.172685 -0.700108 ESP Fit Center 3031 is at 1.005567 5.072716 -0.700108 ESP Fit Center 3032 is at 0.619852 4.896565 -0.700108 ESP Fit Center 3033 is at 3.889563 2.964944 -1.106432 ESP Fit Center 3034 is at 3.848166 3.385264 -1.106432 ESP Fit Center 3035 is at 3.725563 3.789431 -1.106432 ESP Fit Center 3036 is at 3.526466 4.161914 -1.106432 ESP Fit Center 3037 is at 3.258528 4.488398 -1.106432 ESP Fit Center 3038 is at 2.932044 4.756336 -1.106432 ESP Fit Center 3039 is at 2.559561 4.955432 -1.106432 ESP Fit Center 3040 is at 2.155394 5.078035 -1.106432 ESP Fit Center 3041 is at 1.735074 5.119433 -1.106432 ESP Fit Center 3042 is at 1.314754 5.078035 -1.106432 ESP Fit Center 3043 is at 0.910587 4.955432 -1.106432 ESP Fit Center 3044 is at 0.538104 4.756336 -1.106432 ESP Fit Center 3045 is at 3.740240 2.964944 -1.491881 ESP Fit Center 3046 is at 3.696422 3.381841 -1.491881 ESP Fit Center 3047 is at 3.566884 3.780518 -1.491881 ESP Fit Center 3048 is at 3.357287 4.143550 -1.491881 ESP Fit Center 3049 is at 3.076792 4.455072 -1.491881 ESP Fit Center 3050 is at 2.737657 4.701468 -1.491881 ESP Fit Center 3051 is at 2.354704 4.871970 -1.491881 ESP Fit Center 3052 is at 1.944671 4.959125 -1.491881 ESP Fit Center 3053 is at 1.525477 4.959125 -1.491881 ESP Fit Center 3054 is at 1.115444 4.871970 -1.491881 ESP Fit Center 3055 is at 0.732491 4.701468 -1.491881 ESP Fit Center 3056 is at 3.522633 2.964944 -1.843328 ESP Fit Center 3057 is at 3.474449 3.377183 -1.843328 ESP Fit Center 3058 is at 3.332495 3.767198 -1.843328 ESP Fit Center 3059 is at 3.104423 4.113964 -1.843328 ESP Fit Center 3060 is at 2.802530 4.398786 -1.843328 ESP Fit Center 3061 is at 2.443090 4.606309 -1.843328 ESP Fit Center 3062 is at 2.045480 4.725345 -1.843328 ESP Fit Center 3063 is at 1.631137 4.749478 -1.843328 ESP Fit Center 3064 is at 1.222396 4.677406 -1.843328 ESP Fit Center 3065 is at 0.841295 4.513015 -1.843328 ESP Fit Center 3066 is at 3.474449 2.552704 -1.843328 ESP Fit Center 3067 is at 3.244152 2.964944 -2.148807 ESP Fit Center 3068 is at 3.183024 3.390100 -2.148807 ESP Fit Center 3069 is at 3.004591 3.780813 -2.148807 ESP Fit Center 3070 is at 2.723310 4.105429 -2.148807 ESP Fit Center 3071 is at 2.361968 4.337649 -2.148807 ESP Fit Center 3072 is at 1.949838 4.458662 -2.148807 ESP Fit Center 3073 is at 1.520310 4.458662 -2.148807 ESP Fit Center 3074 is at 1.108180 4.337649 -2.148807 ESP Fit Center 3075 is at 0.746838 4.105429 -2.148807 ESP Fit Center 3076 is at 3.183024 2.539787 -2.148807 ESP Fit Center 3077 is at 2.914282 2.964944 -2.397913 ESP Fit Center 3078 is at 2.834653 3.390923 -2.397913 ESP Fit Center 3079 is at 2.606519 3.759371 -2.397913 ESP Fit Center 3080 is at 2.260692 4.020527 -2.397913 ESP Fit Center 3081 is at 1.843878 4.139121 -2.397913 ESP Fit Center 3082 is at 1.412368 4.099136 -2.397913 ESP Fit Center 3083 is at 1.024442 3.905972 -2.397913 ESP Fit Center 3084 is at 2.834653 2.538965 -2.397913 ESP Fit Center 3085 is at 2.544255 2.964944 -2.582164 ESP Fit Center 3086 is at 2.435846 3.369534 -2.582164 ESP Fit Center 3087 is at 2.139665 3.665715 -2.582164 ESP Fit Center 3088 is at 1.735074 3.774125 -2.582164 ESP Fit Center 3089 is at 1.330483 3.665715 -2.582164 ESP Fit Center 3090 is at 1.034302 3.369534 -2.582164 ESP Fit Center 3091 is at 0.925893 2.964944 -2.582164 ESP Fit Center 3092 is at 1.034302 2.560353 -2.582164 ESP Fit Center 3093 is at 1.330483 2.264172 -2.582164 ESP Fit Center 3094 is at 2.139665 2.264172 -2.582164 ESP Fit Center 3095 is at 2.435846 2.560353 -2.582164 ESP Fit Center 3096 is at 2.146673 2.964944 -2.695286 ESP Fit Center 3097 is at 1.940873 3.321399 -2.695286 ESP Fit Center 3098 is at 1.529275 3.321399 -2.695286 ESP Fit Center 3099 is at 1.323475 2.964944 -2.695286 ESP Fit Center 3100 is at 1.529275 2.608488 -2.695286 ESP Fit Center 3101 is at 1.940873 2.608488 -2.695286 ESP Fit Center 3102 is at 1.735074 2.964944 -2.733427 ESP Fit Center 3103 is at 1.923547 1.631443 3.809857 ESP Fit Center 3104 is at 2.335145 1.631443 3.771717 ESP Fit Center 3105 is at 2.129346 1.987898 3.771717 ESP Fit Center 3106 is at 1.717747 1.987898 3.771717 ESP Fit Center 3107 is at 1.511948 1.631443 3.771717 ESP Fit Center 3108 is at 1.717747 1.274988 3.771717 ESP Fit Center 3109 is at 2.129346 1.274988 3.771717 ESP Fit Center 3110 is at 2.732728 1.631443 3.658595 ESP Fit Center 3111 is at 2.624318 2.036034 3.658595 ESP Fit Center 3112 is at 2.328137 2.332215 3.658595 ESP Fit Center 3113 is at 1.923547 2.440624 3.658595 ESP Fit Center 3114 is at 1.518956 2.332215 3.658595 ESP Fit Center 3115 is at 1.222775 2.036034 3.658595 ESP Fit Center 3116 is at 1.114365 1.631443 3.658595 ESP Fit Center 3117 is at 1.222775 1.226852 3.658595 ESP Fit Center 3118 is at 1.518956 0.930671 3.658595 ESP Fit Center 3119 is at 1.923547 0.822262 3.658595 ESP Fit Center 3120 is at 2.328137 0.930671 3.658595 ESP Fit Center 3121 is at 2.624318 1.226852 3.658595 ESP Fit Center 3122 is at 3.102755 1.631443 3.474343 ESP Fit Center 3123 is at 3.023125 2.057422 3.474343 ESP Fit Center 3124 is at 2.794992 2.425870 3.474343 ESP Fit Center 3125 is at 2.449165 2.687027 3.474343 ESP Fit Center 3126 is at 2.032350 2.805621 3.474343 ESP Fit Center 3127 is at 1.600841 2.765636 3.474343 ESP Fit Center 3128 is at 1.212915 2.572471 3.474343 ESP Fit Center 3129 is at 0.920964 2.252216 3.474343 ESP Fit Center 3130 is at 0.764417 1.848122 3.474343 ESP Fit Center 3131 is at 0.764417 1.414764 3.474343 ESP Fit Center 3132 is at 0.920964 1.010670 3.474343 ESP Fit Center 3133 is at 1.212915 0.690415 3.474343 ESP Fit Center 3134 is at 1.600841 0.497250 3.474343 ESP Fit Center 3135 is at 2.032350 0.457265 3.474343 ESP Fit Center 3136 is at 2.449165 0.575859 3.474343 ESP Fit Center 3137 is at 2.794992 0.837016 3.474343 ESP Fit Center 3138 is at 3.023125 1.205464 3.474343 ESP Fit Center 3139 is at 3.432625 1.631443 3.225237 ESP Fit Center 3140 is at 3.371497 2.056599 3.225237 ESP Fit Center 3141 is at 3.193064 2.447312 3.225237 ESP Fit Center 3142 is at 2.911783 2.771928 3.225237 ESP Fit Center 3143 is at 2.550440 3.004149 3.225237 ESP Fit Center 3144 is at 2.138311 3.125161 3.225237 ESP Fit Center 3145 is at 1.708782 3.125161 3.225237 ESP Fit Center 3146 is at 1.296653 3.004149 3.225237 ESP Fit Center 3147 is at 0.935310 2.771928 3.225237 ESP Fit Center 3148 is at 0.654029 2.447312 3.225237 ESP Fit Center 3149 is at 0.475597 2.056599 3.225237 ESP Fit Center 3150 is at 0.414468 1.631443 3.225237 ESP Fit Center 3151 is at 0.475597 1.206287 3.225237 ESP Fit Center 3152 is at 0.654029 0.815574 3.225237 ESP Fit Center 3153 is at 0.935310 0.490958 3.225237 ESP Fit Center 3154 is at 1.296653 0.258737 3.225237 ESP Fit Center 3155 is at 1.708782 0.137725 3.225237 ESP Fit Center 3156 is at 3.371497 1.206287 3.225237 ESP Fit Center 3157 is at 3.711105 1.631443 2.919758 ESP Fit Center 3158 is at 3.662921 2.043682 2.919758 ESP Fit Center 3159 is at 3.520967 2.433698 2.919758 ESP Fit Center 3160 is at 3.292896 2.780464 2.919758 ESP Fit Center 3161 is at 2.991003 3.065285 2.919758 ESP Fit Center 3162 is at 2.631562 3.272808 2.919758 ESP Fit Center 3163 is at 2.233953 3.391845 2.919758 ESP Fit Center 3164 is at 1.819609 3.415977 2.919758 ESP Fit Center 3165 is at 1.410869 3.343905 2.919758 ESP Fit Center 3166 is at 1.029767 3.179514 2.919758 ESP Fit Center 3167 is at 0.696849 2.931666 2.919758 ESP Fit Center 3168 is at 0.430063 2.613722 2.919758 ESP Fit Center 3169 is at 0.243791 2.242824 2.919758 ESP Fit Center 3170 is at 0.148075 1.838966 2.919758 ESP Fit Center 3171 is at 0.148075 1.423920 2.919758 ESP Fit Center 3172 is at 0.243791 1.020062 2.919758 ESP Fit Center 3173 is at 3.928712 1.631443 2.568311 ESP Fit Center 3174 is at 3.884895 2.048340 2.568311 ESP Fit Center 3175 is at 3.755357 2.447017 2.568311 ESP Fit Center 3176 is at 3.545760 2.810050 2.568311 ESP Fit Center 3177 is at 3.265264 3.121572 2.568311 ESP Fit Center 3178 is at 2.926129 3.367967 2.568311 ESP Fit Center 3179 is at 2.543177 3.538469 2.568311 ESP Fit Center 3180 is at 2.133143 3.625624 2.568311 ESP Fit Center 3181 is at 1.713950 3.625624 2.568311 ESP Fit Center 3182 is at 1.303916 3.538469 2.568311 ESP Fit Center 3183 is at 0.920964 3.367967 2.568311 ESP Fit Center 3184 is at 0.581829 3.121572 2.568311 ESP Fit Center 3185 is at 0.301333 2.810050 2.568311 ESP Fit Center 3186 is at 0.091736 2.447017 2.568311 ESP Fit Center 3187 is at -0.037802 2.048340 2.568311 ESP Fit Center 3188 is at 4.078036 1.631443 2.182862 ESP Fit Center 3189 is at 4.036638 2.051763 2.182862 ESP Fit Center 3190 is at 3.914035 2.455930 2.182862 ESP Fit Center 3191 is at 3.714939 2.828413 2.182862 ESP Fit Center 3192 is at 3.447001 3.154897 2.182862 ESP Fit Center 3193 is at 3.120517 3.422836 2.182862 ESP Fit Center 3194 is at 2.748034 3.621932 2.182862 ESP Fit Center 3195 is at 2.343867 3.744535 2.182862 ESP Fit Center 3196 is at 1.923547 3.785932 2.182862 ESP Fit Center 3197 is at 1.503227 3.744535 2.182862 ESP Fit Center 3198 is at 1.099059 3.621932 2.182862 ESP Fit Center 3199 is at 0.726576 3.422836 2.182862 ESP Fit Center 3200 is at 4.153991 1.631443 1.776538 ESP Fit Center 3201 is at 4.113684 2.053557 1.776538 ESP Fit Center 3202 is at 3.994220 2.460416 1.776538 ESP Fit Center 3203 is at 3.799916 2.837312 1.776538 ESP Fit Center 3204 is at 3.537795 3.170626 1.776538 ESP Fit Center 3205 is at 3.217331 3.448309 1.776538 ESP Fit Center 3206 is at 2.850107 3.660327 1.776538 ESP Fit Center 3207 is at -0.663724 0.313214 3.187437 ESP Fit Center 3208 is at -0.455346 0.674135 3.150976 ESP Fit Center 3209 is at -0.872101 0.674135 3.150976 ESP Fit Center 3210 is at -1.080479 0.313214 3.150976 ESP Fit Center 3211 is at -0.872101 -0.047707 3.150976 ESP Fit Center 3212 is at 0.047152 0.723638 3.042699 ESP Fit Center 3213 is at -0.253299 1.024090 3.042699 ESP Fit Center 3214 is at -0.663724 1.134063 3.042699 ESP Fit Center 3215 is at -1.074148 1.024090 3.042699 ESP Fit Center 3216 is at -1.374599 0.723638 3.042699 ESP Fit Center 3217 is at -1.484572 0.313214 3.042699 ESP Fit Center 3218 is at -1.374599 -0.097210 3.042699 ESP Fit Center 3219 is at -1.074148 -0.397661 3.042699 ESP Fit Center 3220 is at -0.063724 1.352445 2.865898 ESP Fit Center 3221 is at -0.455346 1.494984 2.865898 ESP Fit Center 3222 is at -0.872101 1.494984 2.865898 ESP Fit Center 3223 is at -1.263724 1.352445 2.865898 ESP Fit Center 3224 is at -1.582977 1.084559 2.865898 ESP Fit Center 3225 is at -0.349854 1.823638 2.625944 ESP Fit Center 3226 is at -0.769000 1.852308 2.625944 ESP Fit Center 3227 is at -1.180339 1.766831 2.625944 ESP Fit Center 3228 is at -1.553363 1.573546 2.625944 ESP Fit Center 3229 is at -1.860406 1.286787 2.625944 ESP Fit Center 3230 is at -0.770623 2.148610 2.330127 ESP Fit Center 3231 is at -1.191013 2.074484 2.330127 ESP Fit Center 3232 is at -1.582977 1.905408 2.330127 ESP Fit Center 3233 is at -1.925383 1.650496 2.330127 ESP Fit Center 3234 is at -1.579066 2.179266 1.987437 ESP Fit Center 3235 is at -1.935962 1.956811 1.987437 ESP Fit Center 3236 is at -1.856805 0.319832 2.987242 ESP Fit Center 3237 is at -2.273560 0.319832 2.987242 ESP Fit Center 3238 is at -2.065182 0.779759 2.878966 ESP Fit Center 3239 is at -2.475607 0.669786 2.878966 ESP Fit Center 3240 is at -1.856805 1.140680 2.702165 ESP Fit Center 3241 is at -2.273560 1.140680 2.702165 ESP Fit Center 3242 is at -2.665182 0.998141 2.702165 ESP Fit Center 3243 is at -2.984436 0.730256 2.702165 ESP Fit Center 3244 is at -2.170459 1.498005 2.462210 ESP Fit Center 3245 is at -2.581798 1.412528 2.462210 ESP Fit Center 3246 is at -2.954821 1.219242 2.462210 ESP Fit Center 3247 is at -3.261865 0.932484 2.462210 ESP Fit Center 3248 is at -3.480155 0.573520 2.462210 ESP Fit Center 3249 is at -2.172082 1.794307 2.166394 ESP Fit Center 3250 is at -2.592472 1.720181 2.166394 ESP Fit Center 3251 is at -2.984436 1.551104 2.166394 ESP Fit Center 3252 is at -3.601232 0.969187 2.166394 ESP Fit Center 3253 is at -2.170455 2.034704 1.823704 ESP Fit Center 3254 is at -1.856805 -1.222858 -1.454757 ESP Fit Center 3255 is at -1.244334 -0.041089 -1.631559 ESP Fit Center 3256 is at -2.065182 -0.861937 -1.631559 ESP Fit Center 3257 is at -1.654758 -0.751965 -1.631559 ESP Fit Center 3258 is at -1.354307 -0.451513 -1.631559 ESP Fit Center 3259 is at -2.955889 1.646818 2.100966 ESP Fit Center 3260 is at -3.366313 1.536845 2.100966 ESP Fit Center 3261 is at -3.666764 1.236394 2.100966 ESP Fit Center 3262 is at -2.747511 2.007739 1.924165 ESP Fit Center 3263 is at -3.164266 2.007739 1.924165 ESP Fit Center 3264 is at -3.555889 1.865200 1.924165 ESP Fit Center 3265 is at -2.246151 2.195702 1.684211 ESP Fit Center 3266 is at -2.642019 2.336393 1.684211 ESP Fit Center 3267 is at -3.061166 2.365064 1.684211 ESP Fit Center 3268 is at -3.472504 2.279587 1.684211 ESP Fit Center 3269 is at -3.845528 2.086301 1.684211 ESP Fit Center 3270 is at -3.483178 2.587240 1.388394 ESP Fit Center 3271 is at -3.875142 2.418163 1.388394 ESP Fit Center 3272 is at -3.871231 2.692021 1.045704 ESP Fit Center 3273 is at -2.227693 -0.862177 -1.696986 ESP Fit Center 3274 is at -1.858009 -0.648739 -1.696986 ESP Fit Center 3275 is at -1.312939 0.000849 -1.696986 ESP Fit Center 3276 is at -2.246151 -0.543762 -1.992803 ESP Fit Center 3277 is at -1.902921 -0.301484 -1.992803 ESP Fit Center 3278 is at -2.747511 -0.355800 -2.232757 ESP Fit Center 3279 is at -2.355889 -0.213261 -2.232757 ESP Fit Center 3280 is at -2.036635 0.054625 -2.232757 ESP Fit Center 3281 is at -3.366313 0.115094 -2.409558 ESP Fit Center 3282 is at -2.955889 0.005121 -2.409558 ESP Fit Center 3283 is at -2.545465 0.115094 -2.409558 ESP Fit Center 3284 is at -3.164266 0.465049 -2.517835 ESP Fit Center 3285 is at -2.216375 2.267742 1.619779 ESP Fit Center 3286 is at -2.424753 2.727669 1.511502 ESP Fit Center 3287 is at -2.835177 2.617696 1.511502 ESP Fit Center 3288 is at -2.216375 3.088590 1.334701 ESP Fit Center 3289 is at -2.633131 3.088590 1.334701 ESP Fit Center 3290 is at -3.024753 2.946051 1.334701 ESP Fit Center 3291 is at -3.344006 2.678166 1.334701 ESP Fit Center 3292 is at -2.530030 3.445915 1.094747 ESP Fit Center 3293 is at -2.941369 3.360437 1.094747 ESP Fit Center 3294 is at -3.314392 3.167152 1.094747 ESP Fit Center 3295 is at -3.621435 2.880394 1.094747 ESP Fit Center 3296 is at -2.531653 3.742217 0.798930 ESP Fit Center 3297 is at -2.952043 3.668091 0.798930 ESP Fit Center 3298 is at -3.344006 3.499014 0.798930 ESP Fit Center 3299 is at -3.686413 3.244102 0.798930 ESP Fit Center 3300 is at -3.960803 2.917097 0.798930 ESP Fit Center 3301 is at -2.530025 3.982614 0.456240 ESP Fit Center 3302 is at -2.945725 3.918931 0.456240 ESP Fit Center 3303 is at -3.340095 3.772872 0.456240 ESP Fit Center 3304 is at -3.696991 3.550417 0.456240 ESP Fit Center 3305 is at -4.001802 3.260673 0.456240 ESP Fit Center 3306 is at -4.242048 2.915502 0.456240 ESP Fit Center 3307 is at -2.317443 4.159529 0.077088 ESP Fit Center 3308 is at -2.745710 4.139128 0.077088 ESP Fit Center 3309 is at -3.162377 4.038045 0.077088 ESP Fit Center 3310 is at -3.552384 3.859935 0.077088 ESP Fit Center 3311 is at -3.901636 3.611234 0.077088 ESP Fit Center 3312 is at -4.197509 3.300931 0.077088 ESP Fit Center 3313 is at -4.429310 2.940242 0.077088 ESP Fit Center 3314 is at -2.530793 4.267979 -0.327004 ESP Fit Center 3315 is at -2.424753 4.306821 -0.743760 ESP Fit Center 3316 is at -1.325322 0.142947 -1.943760 ESP Fit Center 3317 is at -2.105500 0.096245 -2.286450 ESP Fit Center 3318 is at -1.696558 0.218674 -2.286450 ESP Fit Center 3319 is at -1.326873 0.432112 -2.286450 ESP Fit Center 3320 is at -3.621435 0.933247 -2.582267 ESP Fit Center 3321 is at -3.314392 0.646489 -2.582267 ESP Fit Center 3322 is at -2.941369 0.453204 -2.582267 ESP Fit Center 3323 is at -2.530030 0.367727 -2.582267 ESP Fit Center 3324 is at -2.110883 0.396397 -2.582267 ESP Fit Center 3325 is at -1.715015 0.537089 -2.582267 ESP Fit Center 3326 is at -1.371785 0.779367 -2.582267 ESP Fit Center 3327 is at -1.824753 2.946051 -2.822221 ESP Fit Center 3328 is at -3.344006 1.135476 -2.822221 ESP Fit Center 3329 is at -3.024753 0.867590 -2.822221 ESP Fit Center 3330 is at -2.633131 0.725051 -2.822221 ESP Fit Center 3331 is at -2.216375 0.725051 -2.822221 ESP Fit Center 3332 is at -1.824753 0.867590 -2.822221 ESP Fit Center 3333 is at -1.505500 1.135476 -2.822221 ESP Fit Center 3334 is at -1.603905 1.906821 -2.999022 ESP Fit Center 3335 is at -1.713878 2.317245 -2.999022 ESP Fit Center 3336 is at -2.014329 2.617696 -2.999022 ESP Fit Center 3337 is at -3.135629 1.496397 -2.999022 ESP Fit Center 3338 is at -2.835177 1.195945 -2.999022 ESP Fit Center 3339 is at -2.424753 1.085972 -2.999022 ESP Fit Center 3340 is at -2.014329 1.195945 -2.999022 ESP Fit Center 3341 is at -1.713878 1.496397 -2.999022 ESP Fit Center 3342 is at -2.007997 1.906821 -3.107299 ESP Fit Center 3343 is at -2.216375 2.267742 -3.107299 ESP Fit Center 3344 is at -2.633131 1.545900 -3.107299 ESP Fit Center 3345 is at -2.216375 1.545900 -3.107299 ESP Fit Center 3346 is at -2.424753 1.906821 -3.143760 ESP Fit Center 3347 is at -1.424964 2.885916 1.634750 ESP Fit Center 3348 is at -1.725415 2.585465 1.634750 ESP Fit Center 3349 is at -0.806162 3.356810 1.457949 ESP Fit Center 3350 is at -1.222917 3.356810 1.457949 ESP Fit Center 3351 is at -1.614540 3.214271 1.457949 ESP Fit Center 3352 is at -1.933793 2.946386 1.457949 ESP Fit Center 3353 is at -0.304802 3.544772 1.217995 ESP Fit Center 3354 is at -0.700670 3.685464 1.217995 ESP Fit Center 3355 is at -1.119816 3.714134 1.217995 ESP Fit Center 3356 is at -1.531155 3.628657 1.217995 ESP Fit Center 3357 is at -1.904179 3.435372 1.217995 ESP Fit Center 3358 is at -0.286344 3.863187 0.922178 ESP Fit Center 3359 is at -0.695286 3.985616 0.922178 ESP Fit Center 3360 is at -1.121439 4.010437 0.922178 ESP Fit Center 3361 is at -1.541829 3.936311 0.922178 ESP Fit Center 3362 is at -1.933793 3.767234 0.922178 ESP Fit Center 3363 is at -0.292679 4.124122 0.579488 ESP Fit Center 3364 is at -0.699803 4.229533 0.579488 ESP Fit Center 3365 is at -1.119812 4.250834 0.579488 ESP Fit Center 3366 is at -1.535511 4.187151 0.579488 ESP Fit Center 3367 is at -1.929882 4.041092 0.579488 ESP Fit Center 3368 is at -0.907230 4.427748 0.200336 ESP Fit Center 3369 is at -1.335497 4.407347 0.200336 ESP Fit Center 3370 is at -1.752164 4.306265 0.200336 ESP Fit Center 3371 is at -2.142171 4.128155 0.200336 ESP Fit Center 3372 is at -1.540476 4.479320 -0.203756 ESP Fit Center 3373 is at -1.943469 4.348380 -0.203756 ESP Fit Center 3374 is at -1.835388 4.430303 -0.620512 ESP Fit Center 3375 is at -1.119812 0.099247 -1.820512 ESP Fit Center 3376 is at -1.121439 0.339644 -2.163202 ESP Fit Center 3377 is at -0.695286 0.364465 -2.163202 ESP Fit Center 3378 is at 0.528151 2.175040 -2.459019 ESP Fit Center 3379 is at -1.119816 0.635947 -2.459019 ESP Fit Center 3380 is at -0.700670 0.664617 -2.459019 ESP Fit Center 3381 is at -0.304802 0.805309 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Fit Center 3400 is at -1.222917 1.814120 -2.984051 ESP Fit Center 3401 is at -0.806162 1.814120 -2.984051 ESP Fit Center 3402 is at -1.014540 2.175040 -3.020512 ESP Fit Center 3403 is at -0.028201 -0.306584 3.314653 ESP Fit Center 3404 is at 0.399039 -0.306584 3.266514 ESP Fit Center 3405 is at 0.185419 0.063417 3.266514 ESP Fit Center 3406 is at -0.241821 0.063417 3.266514 ESP Fit Center 3407 is at -0.455442 -0.306584 3.266514 ESP Fit Center 3408 is at -0.241821 -0.676585 3.266514 ESP Fit Center 3409 is at 0.185419 -0.676585 3.266514 ESP Fit Center 3410 is at 0.804855 -0.306584 3.124513 ESP Fit Center 3411 is at 0.693247 0.109944 3.124513 ESP Fit Center 3412 is at 0.388327 0.414864 3.124513 ESP Fit Center 3413 is at -0.028201 0.526472 3.124513 ESP Fit Center 3414 is at -0.861258 -0.306584 3.124513 ESP Fit Center 3415 is at -0.749650 -0.723113 3.124513 ESP Fit Center 3416 is at -0.444730 -1.028033 3.124513 ESP Fit Center 3417 is at -0.028201 -1.139641 3.124513 ESP Fit Center 3418 is at 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4.402973 -0.900742 ESP Fit Center 3437 is at -3.838327 4.264532 -0.900742 ESP Fit Center 3438 is at -4.193243 4.041523 -0.900742 ESP Fit Center 3439 is at -4.489637 3.745129 -0.900742 ESP Fit Center 3440 is at -4.712645 3.390213 -0.900742 ESP Fit Center 3441 is at -4.851086 2.994571 -0.900742 ESP Fit Center 3442 is at -2.126812 4.274386 -1.327982 ESP Fit Center 3443 is at -2.512502 4.428059 -1.327982 ESP Fit Center 3444 is at -2.922210 4.495227 -1.327982 ESP Fit Center 3445 is at -3.336778 4.472750 -1.327982 ESP Fit Center 3446 is at -3.736822 4.361678 -1.327982 ESP Fit Center 3447 is at -4.103635 4.167206 -1.327982 ESP Fit Center 3448 is at -4.420068 3.898426 -1.327982 ESP Fit Center 3449 is at -4.671322 3.567906 -1.327982 ESP Fit Center 3450 is at -4.845650 3.191102 -1.327982 ESP Fit Center 3451 is at -4.934901 2.785631 -1.327982 ESP Fit Center 3452 is at -2.213986 4.264532 -1.755222 ESP Fit Center 3453 is at -2.609628 4.402973 -1.755222 ESP Fit Center 3454 is at -3.026156 4.449904 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ESP Fit Center 3473 is at -2.812525 4.063880 -2.525082 ESP Fit Center 3474 is at -3.239787 4.063880 -2.525082 ESP Fit Center 3475 is at -3.649743 3.943506 -2.525082 ESP Fit Center 3476 is at -4.009178 3.712511 -2.525082 ESP Fit Center 3477 is at -4.288976 3.389607 -2.525082 ESP Fit Center 3478 is at -4.466467 3.000956 -2.525082 ESP Fit Center 3479 is at -4.527273 2.578043 -2.525082 ESP Fit Center 3480 is at -4.466467 2.155129 -2.525082 ESP Fit Center 3481 is at -1.901250 2.987475 -2.829098 ESP Fit Center 3482 is at -2.109124 3.347524 -2.829098 ESP Fit Center 3483 is at -2.427606 3.614762 -2.829098 ESP Fit Center 3484 is at -2.818282 3.756956 -2.829098 ESP Fit Center 3485 is at -3.234031 3.756956 -2.829098 ESP Fit Center 3486 is at -3.624706 3.614762 -2.829098 ESP Fit Center 3487 is at -3.943188 3.347524 -2.829098 ESP Fit Center 3488 is at -4.151063 2.987475 -2.829098 ESP Fit Center 3489 is at -4.223257 2.578043 -2.829098 ESP Fit Center 3490 is at -4.151063 2.168610 -2.829098 ESP Fit Center 3491 is at -3.943188 1.808561 -2.829098 ESP Fit Center 3492 is at -3.624706 1.541323 -2.829098 ESP Fit Center 3493 is at -2.193099 2.578043 -3.057842 ESP Fit Center 3494 is at -2.304708 2.994571 -3.057842 ESP Fit Center 3495 is at -2.609628 3.299491 -3.057842 ESP Fit Center 3496 is at -3.026156 3.411099 -3.057842 ESP Fit Center 3497 is at -3.442685 3.299491 -3.057842 ESP Fit Center 3498 is at -3.747605 2.994571 -3.057842 ESP Fit Center 3499 is at -3.859213 2.578043 -3.057842 ESP Fit Center 3500 is at -3.747605 2.161514 -3.057842 ESP Fit Center 3501 is at -3.442685 1.856594 -3.057842 ESP Fit Center 3502 is at -2.598916 2.578043 -3.199844 ESP Fit Center 3503 is at -2.812536 2.948044 -3.199844 ESP Fit Center 3504 is at -3.239776 2.948044 -3.199844 ESP Fit Center 3505 is at -3.453396 2.578043 -3.199844 ESP Fit Center 3506 is at -3.239776 2.208042 -3.199844 ESP Fit Center 3507 is at -2.812536 2.208042 -3.199844 ESP Fit Center 3508 is at -3.026156 2.578043 -3.247982 ESP Fit Center 3509 is at 0.031715 4.391121 0.069456 ESP Fit Center 3510 is at -0.378240 4.511495 0.069456 ESP Fit Center 3511 is at -0.805503 4.511495 0.069456 ESP Fit Center 3512 is at 0.021546 4.643105 -0.294588 ESP Fit Center 3513 is at -0.383360 4.742905 -0.294588 ESP Fit Center 3514 is at -0.800383 4.742905 -0.294588 ESP Fit Center 3515 is at -1.205288 4.643105 -0.294588 ESP Fit Center 3516 is at 0.220299 4.712146 -0.700405 ESP Fit Center 3517 is at -0.175343 4.850587 -0.700405 ESP Fit Center 3518 is at -0.591871 4.897519 -0.700405 ESP Fit Center 3519 is at -1.008400 4.850587 -0.700405 ESP Fit Center 3520 is at -1.404042 4.712146 -0.700405 ESP Fit Center 3521 is at -1.758958 4.489138 -0.700405 ESP Fit Center 3522 is at 0.307473 4.722000 -1.127645 ESP Fit Center 3523 is at -0.078217 4.875673 -1.127645 ESP Fit Center 3524 is at -0.487925 4.942842 -1.127645 ESP Fit Center 3525 is at -0.902493 4.920364 -1.127645 ESP Fit Center 3526 is at -1.302537 4.809293 -1.127645 ESP Fit Center 3527 is at 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4.511495 -2.324745 ESP Fit Center 3546 is at -0.805503 4.511495 -2.324745 ESP Fit Center 3547 is at -1.215458 4.391121 -2.324745 ESP Fit Center 3548 is at -1.574894 4.160125 -2.324745 ESP Fit Center 3549 is at -1.854691 3.837222 -2.324745 ESP Fit Center 3550 is at 0.605229 3.025657 -2.628761 ESP Fit Center 3551 is at 0.533035 3.435090 -2.628761 ESP Fit Center 3552 is at 0.325161 3.795139 -2.628761 ESP Fit Center 3553 is at 0.006679 4.062377 -2.628761 ESP Fit Center 3554 is at -0.383997 4.204571 -2.628761 ESP Fit Center 3555 is at -0.799746 4.204571 -2.628761 ESP Fit Center 3556 is at -1.190422 4.062377 -2.628761 ESP Fit Center 3557 is at -1.508903 3.795139 -2.628761 ESP Fit Center 3558 is at -1.716778 3.435090 -2.628761 ESP Fit Center 3559 is at 0.325161 2.256176 -2.628761 ESP Fit Center 3560 is at 0.533035 2.616225 -2.628761 ESP Fit Center 3561 is at 0.241185 3.025657 -2.857505 ESP Fit Center 3562 is at 0.129577 3.442186 -2.857505 ESP Fit Center 3563 is at -0.175343 3.747106 -2.857505 ESP Fit Center 3564 is at -0.591871 3.858714 -2.857505 ESP Fit Center 3565 is at -1.008400 3.747106 -2.857505 ESP Fit Center 3566 is at -1.313320 3.442186 -2.857505 ESP Fit Center 3567 is at -1.424928 3.025657 -2.857505 ESP Fit Center 3568 is at 0.129577 2.609129 -2.857505 ESP Fit Center 3569 is at -0.164631 3.025657 -2.999506 ESP Fit Center 3570 is at -0.378251 3.395658 -2.999506 ESP Fit Center 3571 is at -0.805491 3.395658 -2.999506 ESP Fit Center 3572 is at -1.019112 3.025657 -2.999506 ESP Fit Center 3573 is at -0.805491 2.655657 -2.999506 ESP Fit Center 3574 is at -0.378251 2.655657 -2.999506 ESP Fit Center 3575 is at -0.591871 3.025657 -3.047645 ESP Fit Center 3576 is at -4.301368 2.685466 0.606839 ESP Fit Center 3577 is at -4.514718 2.793917 0.202747 ESP Fit Center 3578 is at -4.934615 2.737038 0.202747 ESP Fit Center 3579 is at -6.762702 0.220893 0.202747 ESP Fit Center 3580 is at -4.825434 2.796297 -0.214009 ESP Fit Center 3581 is at -5.229526 2.688021 -0.214009 ESP Fit Center 3582 is at -5.608678 2.511220 -0.214009 ESP Fit Center 3583 is at -5.951368 2.271265 -0.214009 ESP Fit Center 3584 is at -6.247185 1.975449 -0.214009 ESP Fit Center 3585 is at -6.487139 1.632759 -0.214009 ESP Fit Center 3586 is at -6.663940 1.253607 -0.214009 ESP Fit Center 3587 is at -6.772217 0.849514 -0.214009 ESP Fit Center 3588 is at -6.808678 0.432759 -0.214009 ESP Fit Center 3589 is at -4.934615 2.737038 -0.630765 ESP Fit Center 3590 is at -6.762702 0.644625 -0.630765 ESP Fit Center 3591 is at -6.762702 0.220893 -0.630765 ESP Fit Center 3592 is at -3.587830 0.432759 -2.469271 ESP Fit Center 3593 is at -3.697802 0.022334 -2.469271 ESP Fit Center 3594 is at -5.371259 -3.337116 -0.261692 ESP Fit Center 3595 is at -5.076348 -3.386134 -0.678448 ESP Fit Center 3596 is at -5.288035 -3.213078 -1.082540 ESP Fit Center 3597 is at -4.871368 -3.314161 -1.082540 ESP Fit Center 3598 is at -5.465753 -2.947905 -1.461692 ESP Fit Center 3599 is at -6.278042 -0.453047 -1.804382 ESP Fit Center 3600 is at -5.469664 -2.674047 -1.804382 ESP Fit Center 3601 is at -5.965384 -0.467244 -2.100199 ESP Fit Center 3602 is at -6.078733 -0.871791 -2.100199 ESP Fit Center 3603 is at -6.078733 -1.291917 -2.100199 ESP Fit Center 3604 is at -5.965384 -1.696463 -2.100199 ESP Fit Center 3605 is at -5.747093 -2.055427 -2.100199 ESP Fit Center 3606 is at -5.678042 -0.671430 -2.340153 ESP Fit Center 3607 is at -5.750411 -1.081854 -2.340153 ESP Fit Center 3608 is at -5.678042 -1.492278 -2.340153 ESP Fit Center 3609 is at -5.261287 -0.671430 -2.516954 ESP Fit Center 3610 is at -5.371259 -1.081854 -2.516954 ESP Fit Center 3611 is at -3.620124 -2.873156 3.009346 ESP Fit Center 3612 is at -3.228502 -2.730618 3.009346 ESP Fit Center 3613 is at -3.933779 -3.230481 2.769392 ESP Fit Center 3614 is at -3.514632 -3.201811 2.769392 ESP Fit Center 3615 is at -3.118764 -3.061119 2.769392 ESP Fit Center 3616 is at -4.747755 -3.283581 2.473576 ESP Fit Center 3617 is at -5.100740 -3.334984 2.130885 ESP Fit Center 3618 is at -5.601258 -3.085498 1.751734 ESP Fit Center 3619 is at -5.957976 -2.716888 1.347641 ESP Fit Center 3620 is at -5.740645 -3.080640 1.347641 ESP Fit Center 3621 is at -5.667008 -3.234077 0.930885 ESP Fit Center 3622 is at -2.420124 -2.873156 -0.611805 ESP Fit Center 3623 is at -2.461431 -1.205345 3.526230 ESP Fit Center 3624 is at -2.044676 -1.205345 3.489768 ESP Fit Center 3625 is at -2.253053 -0.844424 3.489768 ESP Fit Center 3626 is at -2.669809 -0.844424 3.489768 ESP Fit Center 3627 is at -2.878187 -1.205345 3.489768 ESP Fit Center 3628 is at -2.669809 -1.566266 3.489768 ESP Fit Center 3629 is at -1.750556 -0.794921 3.381492 ESP Fit Center 3630 is at -2.051007 -0.494469 3.381492 ESP Fit Center 3631 is at -2.461431 -0.384497 3.381492 ESP Fit Center 3632 is at -2.871855 -0.494469 3.381492 ESP Fit Center 3633 is at -3.172307 -0.794921 3.381492 ESP Fit Center 3634 is at -3.282280 -1.205345 3.381492 ESP Fit Center 3635 is at -3.172307 -1.615769 3.381492 ESP Fit Center 3636 is at 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3909 is at -6.201475 -2.773286 -1.399010 ESP Fit Center 3910 is at -5.791520 -2.893660 -1.399010 ESP Fit Center 3911 is at -6.494921 -0.638341 -1.703026 ESP Fit Center 3912 is at -6.702795 -0.998390 -1.703026 ESP Fit Center 3913 is at -6.774989 -1.407823 -1.703026 ESP Fit Center 3914 is at -6.702795 -1.817255 -1.703026 ESP Fit Center 3915 is at -6.494921 -2.177304 -1.703026 ESP Fit Center 3916 is at -6.176439 -2.444542 -1.703026 ESP Fit Center 3917 is at -5.785763 -2.586736 -1.703026 ESP Fit Center 3918 is at -6.299337 -0.991294 -1.931769 ESP Fit Center 3919 is at -6.410946 -1.407823 -1.931769 ESP Fit Center 3920 is at -6.299337 -1.824351 -1.931769 ESP Fit Center 3921 is at -5.994417 -2.129271 -1.931769 ESP Fit Center 3922 is at -4.224720 -3.421190 2.560403 ESP Fit Center 3923 is at -3.808192 -3.532799 2.560403 ESP Fit Center 3924 is at -3.391663 -3.421190 2.560403 ESP Fit Center 3925 is at -4.725224 -3.469223 2.331660 ESP Fit Center 3926 is at -4.406742 -3.736462 2.331660 ESP Fit Center 3927 is at -4.016066 -3.878656 2.331660 ESP Fit Center 3928 is at -3.600317 -3.878656 2.331660 ESP Fit Center 3929 is at -3.209641 -3.736462 2.331660 ESP Fit Center 3930 is at -2.891159 -3.469223 2.331660 ESP Fit Center 3931 is at -5.071011 -3.511307 2.027644 ESP Fit Center 3932 is at -4.791214 -3.834210 2.027644 ESP Fit Center 3933 is at -4.431778 -4.065206 2.027644 ESP Fit Center 3934 is at -4.021823 -4.185579 2.027644 ESP Fit Center 3935 is at -3.594560 -4.185579 2.027644 ESP Fit Center 3936 is at -3.184605 -4.065206 2.027644 ESP Fit Center 3937 is at -2.825169 -3.834210 2.027644 ESP Fit Center 3938 is at -5.339907 -3.503648 1.663600 ESP Fit Center 3939 is at -5.103011 -3.846852 1.663600 ESP Fit Center 3940 is at -4.790864 -4.123389 1.663600 ESP Fit Center 3941 is at -4.421608 -4.317190 1.663600 ESP Fit Center 3942 is at -4.016703 -4.416990 1.663600 ESP Fit Center 3943 is at -3.599680 -4.416990 1.663600 ESP Fit Center 3944 is at -3.194775 -4.317190 1.663600 ESP Fit Center 3945 is at -2.825519 -4.123389 1.663600 ESP Fit Center 3946 is at -2.513373 -3.846852 1.663600 ESP Fit Center 3947 is at -5.494681 -3.511912 1.257783 ESP Fit Center 3948 is at -5.271672 -3.866829 1.257783 ESP Fit Center 3949 is at -4.975278 -4.163222 1.257783 ESP Fit Center 3950 is at -4.620362 -4.386231 1.257783 ESP Fit Center 3951 is at -4.224720 -4.524672 1.257783 ESP Fit Center 3952 is at -3.808192 -4.571604 1.257783 ESP Fit Center 3953 is at -3.391663 -4.524672 1.257783 ESP Fit Center 3954 is at -2.996021 -4.386231 1.257783 ESP Fit Center 3955 is at -2.641105 -4.163222 1.257783 ESP Fit Center 3956 is at -2.344711 -3.866829 1.257783 ESP Fit Center 3957 is at -5.627686 -3.312801 0.830543 ESP Fit Center 3958 is at -5.453357 -3.689606 0.830543 ESP Fit Center 3959 is at -5.202103 -4.020125 0.830543 ESP Fit Center 3960 is at -4.885671 -4.288905 0.830543 ESP Fit Center 3961 is at -4.518857 -4.483377 0.830543 ESP Fit Center 3962 is at -4.118813 -4.594449 0.830543 ESP Fit Center 3963 is at 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4323 is at -1.644318 -3.878145 -2.066164 ESP Fit Center 4324 is at -1.278058 -4.073915 -2.066164 ESP Fit Center 4325 is at -0.880643 -4.194470 -2.066164 ESP Fit Center 4326 is at -1.881844 -0.484261 -2.487559 ESP Fit Center 4327 is at -2.165220 -0.781456 -2.487559 ESP Fit Center 4328 is at -2.387229 -1.126910 -2.487559 ESP Fit Center 4329 is at -2.539850 -2.725222 -2.487559 ESP Fit Center 4330 is at -2.387229 -3.106449 -2.487559 ESP Fit Center 4331 is at -2.165220 -3.451903 -2.487559 ESP Fit Center 4332 is at -1.881844 -3.749099 -2.487559 ESP Fit Center 4333 is at -1.547345 -3.987295 -2.487559 ESP Fit Center 4334 is at -1.173812 -4.157882 -2.487559 ESP Fit Center 4335 is at -0.774745 -4.254694 -2.487559 ESP Fit Center 4336 is at -1.965348 -0.618677 -2.908954 ESP Fit Center 4337 is at -2.228810 -0.939706 -2.908954 ESP Fit Center 4338 is at -2.424580 -1.305966 -2.908954 ESP Fit Center 4339 is at -2.545135 -1.703382 -2.908954 ESP Fit Center 4340 is at -2.585841 -2.116680 -2.908954 ESP Fit Center 4341 is at -2.545135 -2.529978 -2.908954 ESP Fit Center 4342 is at -2.424580 -2.927393 -2.908954 ESP Fit Center 4343 is at -2.228810 -3.293653 -2.908954 ESP Fit Center 4344 is at -1.965348 -3.614683 -2.908954 ESP Fit Center 4345 is at -1.644318 -3.878145 -2.908954 ESP Fit Center 4346 is at -1.278058 -4.073915 -2.908954 ESP Fit Center 4347 is at -0.880643 -4.194470 -2.908954 ESP Fit Center 4348 is at -0.467345 -4.235176 -2.908954 ESP Fit Center 4349 is at -1.802648 -0.633675 -3.314155 ESP Fit Center 4350 is at -2.081803 -0.943707 -3.314155 ESP Fit Center 4351 is at -2.290398 -1.305004 -3.314155 ESP Fit Center 4352 is at -2.419316 -1.701775 -3.314155 ESP Fit Center 4353 is at -2.462925 -2.116680 -3.314155 ESP Fit Center 4354 is at -2.419316 -2.531584 -3.314155 ESP Fit Center 4355 is at -2.290398 -2.928355 -3.314155 ESP Fit Center 4356 is at -2.081803 -3.289652 -3.314155 ESP Fit Center 4357 is at -1.802648 -3.599685 -3.314155 ESP Fit Center 4358 is at -1.465135 -3.844903 -3.314155 ESP Fit Center 4359 is at -1.084013 -4.014589 -3.314155 ESP Fit Center 4360 is at -0.675940 -4.101328 -3.314155 ESP Fit Center 4361 is at -1.699817 -0.810335 -3.687590 ESP Fit Center 4362 is at -1.967860 -1.129776 -3.687590 ESP Fit Center 4363 is at -2.155009 -1.502420 -3.687590 ESP Fit Center 4364 is at -2.251176 -1.908180 -3.687590 ESP Fit Center 4365 is at -2.251176 -2.325180 -3.687590 ESP Fit Center 4366 is at -2.155009 -2.730939 -3.687590 ESP Fit Center 4367 is at -1.967860 -3.103584 -3.687590 ESP Fit Center 4368 is at -1.699817 -3.423024 -3.687590 ESP Fit Center 4369 is at -1.365332 -3.672039 -3.687590 ESP Fit Center 4370 is at -0.982436 -3.837204 -3.687590 ESP Fit Center 4371 is at -0.571772 -3.909616 -3.687590 ESP Fit Center 4372 is at -1.652128 -1.152787 -4.014909 ESP Fit Center 4373 is at -1.868248 -1.508182 -4.014909 ESP Fit Center 4374 is at -1.980470 -1.908706 -4.014909 ESP Fit Center 4375 is at -1.980470 -2.324654 -4.014909 ESP Fit Center 4376 is at -1.868248 -2.725178 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-4.353907 -1.431330 ESP Fit Center 4395 is at 1.943265 -4.234310 -1.431330 ESP Fit Center 4396 is at 0.615248 -4.483127 -1.804765 ESP Fit Center 4397 is at 1.023321 -4.569866 -1.804765 ESP Fit Center 4398 is at 1.440511 -4.569866 -1.804765 ESP Fit Center 4399 is at 1.848584 -4.483127 -1.804765 ESP Fit Center 4400 is at 2.229706 -4.313441 -1.804765 ESP Fit Center 4401 is at 0.421202 -4.542453 -2.209966 ESP Fit Center 4402 is at 0.818618 -4.663008 -2.209966 ESP Fit Center 4403 is at 1.231916 -4.703714 -2.209966 ESP Fit Center 4404 is at 1.645214 -4.663008 -2.209966 ESP Fit Center 4405 is at 2.042629 -4.542453 -2.209966 ESP Fit Center 4406 is at 2.408889 -4.346683 -2.209966 ESP Fit Center 4407 is at 2.729919 -4.083221 -2.209966 ESP Fit Center 4408 is at 0.151916 -4.455833 -2.631361 ESP Fit Center 4409 is at 0.525449 -4.626420 -2.631361 ESP Fit Center 4410 is at 0.924516 -4.723232 -2.631361 ESP Fit Center 4411 is at 1.334693 -4.742771 -2.631361 ESP Fit Center 4412 is at 1.741155 -4.684331 -2.631361 ESP Fit Center 4413 is at 2.129212 -4.550023 -2.631361 ESP Fit Center 4414 is at 2.484839 -4.344702 -2.631361 ESP Fit Center 4415 is at 2.795181 -4.075788 -2.631361 ESP Fit Center 4416 is at 0.421202 -4.542453 -3.052756 ESP Fit Center 4417 is at 0.818618 -4.663008 -3.052756 ESP Fit Center 4418 is at 1.231916 -4.703714 -3.052756 ESP Fit Center 4419 is at 1.645214 -4.663008 -3.052756 ESP Fit Center 4420 is at 2.042629 -4.542453 -3.052756 ESP Fit Center 4421 is at 2.408889 -4.346683 -3.052756 ESP Fit Center 4422 is at 2.729919 -4.083221 -3.052756 ESP Fit Center 4423 is at 2.993381 -3.762191 -3.052756 ESP Fit Center 4424 is at 3.189151 -3.395931 -3.052756 ESP Fit Center 4425 is at 0.234126 -4.313441 -3.457958 ESP Fit Center 4426 is at 0.615248 -4.483127 -3.457958 ESP Fit Center 4427 is at 1.023321 -4.569866 -3.457958 ESP Fit Center 4428 is at 1.440511 -4.569866 -3.457958 ESP Fit Center 4429 is at 1.848584 -4.483127 -3.457958 ESP Fit Center 4430 is at 2.229706 -4.313441 -3.457958 ESP Fit Center 4431 is at 2.567219 -4.068223 -3.457958 ESP Fit Center 4432 is at 2.846374 -3.758190 -3.457958 ESP Fit Center 4433 is at 3.054969 -3.396893 -3.457958 ESP Fit Center 4434 is at 3.183887 -3.000122 -3.457958 ESP Fit Center 4435 is at 3.027890 -2.585218 -3.831393 ESP Fit Center 4436 is at 2.979479 -2.171038 -3.831393 ESP Fit Center 4437 is at 2.836857 -1.779186 -3.831393 ESP Fit Center 4438 is at 0.333929 -4.140577 -3.831393 ESP Fit Center 4439 is at 0.716825 -4.305742 -3.831393 ESP Fit Center 4440 is at 1.127489 -4.378154 -3.831393 ESP Fit Center 4441 is at 1.543783 -4.353907 -3.831393 ESP Fit Center 4442 is at 1.943265 -4.234310 -3.831393 ESP Fit Center 4443 is at 2.304397 -4.025810 -3.831393 ESP Fit Center 4444 is at 2.607712 -3.739648 -3.831393 ESP Fit Center 4445 is at 2.836857 -3.391250 -3.831393 ESP Fit Center 4446 is at 2.979479 -2.999398 -3.831393 ESP Fit Center 4447 is at 2.759266 -2.585218 -4.158712 ESP Fit Center 4448 is at 2.702628 -2.173143 -4.158712 ESP Fit Center 4449 is at 0.351123 -3.833017 -4.158712 ESP Fit Center 4450 is at 0.720437 -4.024381 -4.158712 ESP Fit Center 4451 is at 1.127686 -4.109008 -4.158712 ESP Fit Center 4452 is at 1.542664 -4.080622 -4.158712 ESP Fit Center 4453 is at 1.934596 -3.941330 -4.158712 ESP Fit Center 4454 is at 2.274414 -3.701461 -4.158712 ESP Fit Center 4455 is at 2.536914 -3.378805 -4.158712 ESP Fit Center 4456 is at 2.702628 -2.997292 -4.158712 ESP Fit Center 4457 is at 2.431948 -2.585218 -4.427336 ESP Fit Center 4458 is at 2.359577 -2.174783 -4.427336 ESP Fit Center 4459 is at 0.631900 -3.624476 -4.427336 ESP Fit Center 4460 is at 1.023532 -3.767018 -4.427336 ESP Fit Center 4461 is at 1.440299 -3.767018 -4.427336 ESP Fit Center 4462 is at 1.831932 -3.624476 -4.427336 ESP Fit Center 4463 is at 2.151193 -3.356583 -4.427336 ESP Fit Center 4464 is at 2.359577 -2.995653 -4.427336 ESP Fit Center 4465 is at 2.058512 -2.585218 -4.626941 ESP Fit Center 4466 is at 1.947769 -2.171920 -4.626941 ESP Fit Center 4467 is at 0.818618 -3.301071 -4.626941 ESP Fit Center 4468 is at 1.231916 -3.411814 -4.626941 ESP Fit Center 4469 is at 1.645214 -3.301071 -4.626941 ESP Fit Center 4470 is at 1.947769 -2.998516 -4.626941 ESP Fit Center 4471 is at 1.653311 -2.585218 -4.749858 ESP Fit Center 4472 is at 1.021218 -2.950157 -4.749858 ESP Fit Center 4473 is at 1.442613 -2.950157 -4.749858 ESP Fit Center 4474 is at 0.851540 1.240452 -2.944974 ESP Fit Center 4475 is at 0.441363 1.220913 -2.944974 ESP Fit Center 4476 is at 0.042297 1.124100 -2.944974 ESP Fit Center 4477 is at -0.331237 0.953513 -2.944974 ESP Fit Center 4478 is at -0.665736 0.715318 -2.944974 ESP Fit Center 4479 is at -0.949111 0.418122 -2.944974 ESP Fit Center 4480 is at 1.925737 0.844364 -3.366369 ESP Fit Center 4481 is at 1.559477 1.040134 -3.366369 ESP Fit Center 4482 is at 1.162061 1.160688 -3.366369 ESP Fit Center 4483 is at 0.748763 1.201395 -3.366369 ESP Fit Center 4484 is at 0.335465 1.160688 -3.366369 ESP Fit Center 4485 is at -0.061950 1.040134 -3.366369 ESP Fit Center 4486 is at -0.428210 0.844364 -3.366369 ESP Fit Center 4487 is at -0.749240 0.580902 -3.366369 ESP Fit Center 4488 is at -1.012702 0.259872 -3.366369 ESP Fit Center 4489 is at 2.744343 -0.917101 -3.771570 ESP Fit Center 4490 is at 2.700735 -0.502197 -3.771570 ESP Fit Center 4491 is at 2.571816 -0.105426 -3.771570 ESP Fit Center 4492 is at 2.363221 0.255871 -3.771570 ESP Fit Center 4493 is at 2.084067 0.565903 -3.771570 ESP Fit Center 4494 is at 1.746553 0.811121 -3.771570 ESP Fit Center 4495 is at 1.365431 0.980808 -3.771570 ESP Fit Center 4496 is at 0.957358 1.067546 -3.771570 ESP Fit Center 4497 is at 0.540168 1.067546 -3.771570 ESP Fit Center 4498 is at 0.132095 0.980808 -3.771570 ESP Fit Center 4499 is at -0.249027 0.811121 -3.771570 ESP Fit Center 4500 is at -0.586540 0.565903 -3.771570 ESP Fit Center 4501 is at -0.865695 0.255871 -3.771570 ESP Fit Center 4502 is at -1.074289 -0.105426 -3.771570 ESP Fit Center 4503 is at 2.544738 -0.917101 -4.145006 ESP Fit Center 4504 is at 2.496327 -0.502921 -4.145006 ESP Fit Center 4505 is at 2.353705 -0.111070 -4.145006 ESP Fit Center 4506 is at 2.124560 0.237329 -4.145006 ESP Fit Center 4507 is at 1.821245 0.523491 -4.145006 ESP Fit Center 4508 is at 1.460112 0.731991 -4.145006 ESP Fit Center 4509 is at 1.060631 0.851588 -4.145006 ESP Fit Center 4510 is at 0.644337 0.875834 -4.145006 ESP Fit Center 4511 is at 0.233672 0.803423 -4.145006 ESP Fit Center 4512 is at -0.149224 0.638258 -4.145006 ESP Fit Center 4513 is at -0.483709 0.389243 -4.145006 ESP Fit Center 4514 is at -0.751751 0.069803 -4.145006 ESP Fit Center 4515 is at -0.938900 -0.302842 -4.145006 ESP Fit Center 4516 is at 2.276114 -0.917101 -4.472325 ESP Fit Center 4517 is at 2.219476 -0.505027 -4.472325 ESP Fit Center 4518 is at 2.053761 -0.123515 -4.472325 ESP Fit Center 4519 is at 1.791261 0.199141 -4.472325 ESP Fit Center 4520 is at 1.451444 0.439011 -4.472325 ESP Fit Center 4521 is at 1.059512 0.578303 -4.472325 ESP Fit Center 4522 is at 0.644533 0.606689 -4.472325 ESP Fit Center 4523 is at 0.237285 0.522061 -4.472325 ESP Fit Center 4524 is at -0.132030 0.330698 -4.472325 ESP Fit Center 4525 is at -0.436020 0.046791 -4.472325 ESP Fit Center 4526 is at -0.652140 -0.308603 -4.472325 ESP Fit Center 4527 is at -0.764361 -0.709127 -4.472325 ESP Fit Center 4528 is at 2.219476 -1.329176 -4.472325 ESP Fit Center 4529 is at 1.948795 -0.917101 -4.740948 ESP Fit Center 4530 is at 1.876424 -0.506666 -4.740948 ESP Fit Center 4531 is at 1.668041 -0.145736 -4.740948 ESP Fit Center 4532 is at 1.348779 0.122156 -4.740948 ESP Fit Center 4533 is at 0.957147 0.264699 -4.740948 ESP Fit Center 4534 is at 0.540380 0.264699 -4.740948 ESP Fit Center 4535 is at 0.148748 0.122156 -4.740948 ESP Fit Center 4536 is at -0.170514 -0.145736 -4.740948 ESP Fit Center 4537 is at -0.378898 -0.506666 -4.740948 ESP Fit Center 4538 is at -0.451268 -0.917101 -4.740948 ESP Fit Center 4539 is at 1.876424 -1.327536 -4.740948 ESP Fit Center 4540 is at 1.575360 -0.917101 -4.940554 ESP Fit Center 4541 is at 1.464617 -0.503803 -4.940554 ESP Fit Center 4542 is at 1.162061 -0.201248 -4.940554 ESP Fit Center 4543 is at 0.748763 -0.090505 -4.940554 ESP Fit Center 4544 is at 0.335465 -0.201248 -4.940554 ESP Fit Center 4545 is at 0.032910 -0.503803 -4.940554 ESP Fit Center 4546 is at -0.077833 -0.917101 -4.940554 ESP Fit Center 4547 is at 1.464617 -1.330400 -4.940554 ESP Fit Center 4548 is at 1.170158 -0.917101 -5.063470 ESP Fit Center 4549 is at 0.959461 -0.552163 -5.063470 ESP Fit Center 4550 is at 0.538066 -0.552163 -5.063470 ESP Fit Center 4551 is at 0.327368 -0.917101 -5.063470 ESP Fit Center 4552 is at 0.538066 -1.282040 -5.063470 ESP Fit Center 4553 is at 0.959461 -1.282040 -5.063470 ESP Fit Center 4554 is at 0.748763 -0.917101 -5.104974 ESP Fit Center 4555 is at -0.221521 -3.103753 0.745570 ESP Fit Center 4556 is at -0.585844 -3.166389 0.417130 ESP Fit Center 4557 is at -0.223591 -3.392183 0.417130 ESP Fit Center 4558 is at 0.176700 -3.540434 0.417130 ESP Fit Center 4559 is at -0.685238 -3.339745 0.051093 ESP Fit Center 4560 is at -0.323161 -3.563933 0.051093 ESP Fit Center 4561 is at 0.073946 -3.717773 0.051093 ESP Fit Center 4562 is at 0.492559 -3.796026 0.051093 ESP Fit Center 4563 is at -1.165870 -3.068380 -0.342556 ESP Fit Center 4564 is at -0.864767 -3.369483 -0.342556 ESP Fit Center 4565 is at -0.515953 -3.613725 -0.342556 ESP Fit Center 4566 is at -0.130026 -3.793686 -0.342556 ESP Fit Center 4567 is at 0.281288 -3.903897 -0.342556 ESP Fit Center 4568 is at 0.705491 -3.941010 -0.342556 ESP Fit Center 4569 is at -1.107624 -3.235852 -0.753080 ESP Fit Center 4570 is at -0.787866 -3.517274 -0.753080 ESP Fit Center 4571 is at -0.029902 -3.899432 -0.753080 ESP Fit Center 4572 is at 0.386500 -3.989173 -0.753080 ESP Fit Center 4573 is at 0.812078 -4.007251 -0.753080 ESP Fit Center 4574 is at 0.339261 -3.398696 0.776079 ESP Fit Center 4575 is at 0.685479 -3.632222 0.776079 ESP Fit Center 4576 is at 1.060827 -3.815292 0.776079 ESP Fit Center 4577 is at 1.458002 -3.944342 0.776079 ESP Fit Center 4578 is at 1.869271 -4.016860 0.776079 ESP Fit Center 4579 is at 2.286631 -4.031434 0.776079 ESP Fit Center 4580 is at 2.701957 -3.987782 0.776079 ESP Fit Center 4581 is at 5.311763 -1.039888 0.374758 ESP Fit Center 4582 is at 5.283839 -0.622753 0.374758 ESP Fit Center 4583 is at 5.200566 -0.213062 0.374758 ESP Fit Center 4584 is at 5.063429 0.181874 0.374758 ESP Fit Center 4585 is at 4.874876 0.555008 0.374758 ESP Fit Center 4586 is at 0.498181 -3.677804 0.374758 ESP Fit Center 4587 is at 0.864806 -3.878720 0.374758 ESP Fit Center 4588 is at 1.254940 -4.028977 0.374758 ESP Fit Center 4589 is at 1.661619 -4.125893 0.374758 ESP Fit Center 4590 is at 2.077588 -4.167740 0.374758 ESP Fit Center 4591 is at 2.495423 -4.153770 0.374758 ESP Fit Center 4592 is at 2.907668 -4.084233 0.374758 ESP Fit Center 4593 is at 3.306966 -3.960370 0.374758 ESP Fit Center 4594 is at 5.366963 -0.620601 -0.040911 ESP Fit Center 4595 is at 5.284989 -0.208489 -0.040911 ESP Fit Center 4596 is at 5.149925 0.189399 -0.040911 ESP Fit Center 4597 is at 4.964081 0.566253 -0.040911 ESP Fit Center 4598 is at 0.952877 -4.007649 -0.040911 ESP Fit Center 4599 is at 1.350764 -4.142714 -0.040911 ESP Fit Center 4600 is at 1.762877 -4.224688 -0.040911 ESP Fit Center 4601 is at 2.182164 -4.252169 -0.040911 ESP Fit Center 4602 is at 2.601450 -4.224688 -0.040911 ESP Fit Center 4603 is at 3.013563 -4.142714 -0.040911 ESP Fit Center 4604 is at 5.395563 -0.625566 -0.463816 ESP Fit Center 4605 is at 5.316199 -0.218047 -0.463816 ESP Fit Center 4606 is at 5.185374 0.175977 -0.463816 ESP Fit Center 4607 is at 5.005236 0.550037 -0.463816 ESP Fit Center 4608 is at 1.063181 -4.080526 -0.463816 ESP Fit Center 4609 is at 1.461196 -4.198655 -0.463816 ESP Fit Center 4610 is at 1.871049 -4.264916 -0.463816 ESP Fit Center 4611 is at 2.286011 -4.278223 -0.463816 ESP Fit Center 4612 is at 2.699267 -4.238357 -0.463816 ESP Fit Center 4613 is at 5.284989 -0.208489 -0.886721 ESP Fit Center 4614 is at 5.149925 0.189399 -0.886721 ESP Fit Center 4615 is at 4.964081 0.566253 -0.886721 ESP Fit Center 4616 is at 1.350764 -4.142714 -0.886721 ESP Fit Center 4617 is at 1.762877 -4.224688 -0.886721 ESP Fit Center 4618 is at 2.182164 -4.252169 -0.886721 ESP Fit Center 4619 is at 5.200566 -0.213062 -1.302389 ESP Fit Center 4620 is at 5.063429 0.181874 -1.302389 ESP Fit Center 4621 is at 4.874876 0.555008 -1.302389 ESP Fit Center 4622 is at 2.077588 -4.167740 -1.302389 ESP Fit Center 4623 is at 4.916743 0.177625 -1.703710 ESP Fit Center 4624 is at 4.710212 0.177556 -2.083816 ESP Fit Center 4625 is at 4.442820 0.183518 -2.436203 ESP Fit Center 4626 is at 4.318482 -0.212274 -2.754842 ESP Fit Center 4627 is at 4.130033 0.166182 -2.754842 ESP Fit Center 4628 is at 3.972254 -0.211704 -3.034281 ESP Fit Center 4629 is at 3.752367 0.153750 -3.034281 ESP Fit Center 4630 is at 3.746963 -0.620601 -3.269738 ESP Fit Center 4631 is at 3.585125 -0.229888 -3.269738 ESP Fit Center 4632 is at 3.327677 0.105625 -3.269738 ESP Fit Center 4633 is at 2.992164 0.363073 -3.269738 ESP Fit Center 4634 is at 3.347283 -0.615819 -3.457185 ESP Fit Center 4635 is at 3.131978 -0.242899 -3.457185 ESP Fit Center 4636 is at 2.802111 0.033892 -3.457185 ESP Fit Center 4637 is at 3.020737 -1.039888 -3.593415 ESP Fit Center 4638 is at 2.908390 -0.620601 -3.593415 ESP Fit Center 4639 is at 4.759024 0.982421 0.151288 ESP Fit Center 4640 is at 4.860120 0.976939 -0.260684 ESP Fit Center 4641 is at 4.762432 1.383840 -0.260684 ESP Fit Center 4642 is at 4.894551 0.971920 -0.683058 ESP Fit Center 4643 is at 4.800364 1.374412 -0.683058 ESP Fit Center 4644 is at 4.860120 0.976939 -1.105431 ESP Fit Center 4645 is at 4.762432 1.383840 -1.105431 ESP Fit Center 4646 is at 4.602293 1.770450 -1.105431 ESP Fit Center 4647 is at 4.759024 0.982421 -1.517403 ESP Fit Center 4648 is at 4.654913 1.393547 -1.517403 ESP Fit Center 4649 is at 4.484553 1.781929 -1.517403 ESP Fit Center 4650 is at 4.631911 0.559767 -1.908832 ESP Fit Center 4651 is at 4.595363 0.977515 -1.908832 ESP Fit Center 4652 is at 4.486829 1.382570 -1.908832 ESP Fit Center 4653 is at 4.309606 1.762625 -1.908832 ESP Fit Center 4654 is at 4.069080 2.106132 -1.908832 ESP Fit Center 4655 is at 4.410540 0.559767 -2.270078 ESP Fit Center 4656 is at 4.371066 0.973157 -2.270078 ESP Fit Center 4657 is at 4.254070 1.371606 -2.270078 ESP Fit Center 4658 is at 4.063782 1.740713 -2.270078 ESP Fit Center 4659 is at 3.807079 2.067138 -2.270078 ESP Fit Center 4660 is at 4.135382 0.559767 -2.592246 ESP Fit Center 4661 is at 4.087515 0.984601 -2.592246 ESP Fit Center 4662 is at 3.946313 1.388132 -2.592246 ESP Fit Center 4663 is at 3.718857 1.750126 -2.592246 ESP Fit Center 4664 is at 3.416553 2.052430 -2.592246 ESP Fit Center 4665 is at 3.813214 0.559767 -2.867403 ESP Fit Center 4666 is at 3.759137 0.970518 -2.867403 ESP Fit Center 4667 is at 3.600593 1.353277 -2.867403 ESP Fit Center 4668 is at 3.348386 1.681959 -2.867403 ESP Fit Center 4669 is at 3.019704 1.934166 -2.867403 ESP Fit Center 4670 is at 2.636945 2.092710 -2.867403 ESP Fit Center 4671 is at 3.451968 0.559767 -3.088775 ESP Fit Center 4672 is at 3.378045 0.979006 -3.088775 ESP Fit Center 4673 is at 3.165191 1.347679 -3.088775 ESP Fit Center 4674 is at 2.839081 1.621318 -3.088775 ESP Fit Center 4675 is at 2.439047 1.766919 -3.088775 ESP Fit Center 4676 is at 2.013340 1.766919 -3.088775 ESP Fit Center 4677 is at 1.613306 1.621318 -3.088775 ESP Fit Center 4678 is at 1.287196 1.347679 -3.088775 ESP Fit Center 4679 is at 3.060540 0.559767 -3.250910 ESP Fit Center 4680 is at 2.948758 0.976939 -3.250910 ESP Fit Center 4681 is at 2.643367 1.282331 -3.250910 ESP Fit Center 4682 is at 2.226194 1.394112 -3.250910 ESP Fit Center 4683 is at 1.809021 1.282331 -3.250910 ESP Fit Center 4684 is at 2.648567 0.559767 -3.349816 ESP Fit Center 4685 is at 2.437380 0.925552 -3.349816 ESP Fit Center 4686 is at 2.015007 0.925552 -3.349816 ESP Fit Center 4687 is at 3.563428 -3.885599 0.287458 ESP Fit Center 4688 is at 5.551716 -1.800267 -0.078579 ESP Fit Center 4689 is at 5.512422 -1.376220 -0.078579 ESP Fit Center 4690 is at 3.456899 -4.098172 -0.078579 ESP Fit Center 4691 is at 3.875512 -4.019919 -0.078579 ESP Fit Center 4692 is at 4.272619 -3.866079 -0.078579 ESP Fit Center 4693 is at 4.634696 -3.641891 -0.078579 ESP Fit Center 4694 is at 4.949414 -3.354988 -0.078579 ESP Fit Center 4695 is at 5.206055 -3.015141 -0.078579 ESP Fit Center 4696 is at 5.395879 -2.633922 -0.078579 ESP Fit Center 4697 is at 5.512422 -2.224315 -0.078579 ESP Fit Center 4698 is at 5.686856 -1.800267 -0.472228 ESP Fit Center 4699 is at 5.649743 -1.376064 -0.472228 ESP Fit Center 4700 is at 5.539531 -0.964750 -0.472228 ESP Fit Center 4701 is at 3.243967 -4.243156 -0.472228 ESP Fit Center 4702 is at 3.668170 -4.206043 -0.472228 ESP Fit Center 4703 is at 4.079484 -4.095832 -0.472228 ESP Fit Center 4704 is at 4.465411 -3.915871 -0.472228 ESP Fit Center 4705 is at 4.814226 -3.671629 -0.472228 ESP Fit Center 4706 is at 5.115328 -3.370526 -0.472228 ESP Fit Center 4707 is at 5.359571 -3.021712 -0.472228 ESP Fit Center 4708 is at 5.539531 -2.635784 -0.472228 ESP Fit Center 4709 is at 5.649743 -2.224471 -0.472228 ESP Fit Center 4710 is at 5.755360 -1.800267 -0.882751 ESP Fit Center 4711 is at 5.719236 -1.375840 -0.882751 ESP Fit Center 4712 is at 5.611903 -0.963622 -0.882751 ESP Fit Center 4713 is at 5.436449 -0.575474 -0.882751 ESP Fit Center 4714 is at 2.924975 -4.291319 -0.882751 ESP Fit Center 4715 is at 3.350554 -4.309397 -0.882751 ESP Fit Center 4716 is at 3.773065 -4.255293 -0.882751 ESP Fit Center 4717 is at 4.180356 -4.130561 -0.882751 ESP Fit Center 4718 is at 4.560709 -3.938792 -0.882751 ESP Fit Center 4719 is at 4.903181 -3.685500 -0.882751 ESP Fit Center 4720 is at 5.197921 -3.377975 -0.882751 ESP Fit Center 4721 is at 5.436449 -3.025061 -0.882751 ESP Fit Center 4722 is at 5.611903 -2.636912 -0.882751 ESP Fit Center 4723 is at 5.719236 -2.224695 -0.882751 ESP Fit Center 4724 is at 5.755360 -1.800267 -1.298951 ESP Fit Center 4725 is at 5.719236 -1.375840 -1.298951 ESP Fit Center 4726 is at 5.611903 -0.963622 -1.298951 ESP Fit Center 4727 is at 5.436449 -0.575474 -1.298951 ESP Fit Center 4728 is at 2.508574 -4.201578 -1.298951 ESP Fit Center 4729 is at 2.924975 -4.291319 -1.298951 ESP Fit Center 4730 is at 3.350554 -4.309397 -1.298951 ESP Fit Center 4731 is at 3.773065 -4.255293 -1.298951 ESP Fit Center 4732 is at 4.180356 -4.130561 -1.298951 ESP Fit Center 4733 is at 4.560709 -3.938792 -1.298951 ESP Fit Center 4734 is at 4.903181 -3.685500 -1.298951 ESP Fit Center 4735 is at 5.197921 -3.377975 -1.298951 ESP Fit Center 4736 is at 5.436449 -3.025061 -1.298951 ESP Fit Center 4737 is at 5.611903 -2.636912 -1.298951 ESP Fit Center 4738 is at 5.719236 -2.224695 -1.298951 ESP Fit Center 4739 is at 5.686856 -1.800267 -1.709474 ESP Fit Center 4740 is at 5.649743 -1.376064 -1.709474 ESP Fit Center 4741 is at 5.539531 -0.964750 -1.709474 ESP Fit Center 4742 is at 5.359571 -0.578823 -1.709474 ESP Fit Center 4743 is at 5.115328 -0.230009 -1.709474 ESP Fit Center 4744 is at 2.819764 -4.206043 -1.709474 ESP Fit Center 4745 is at 3.243967 -4.243156 -1.709474 ESP Fit Center 4746 is at 3.668170 -4.206043 -1.709474 ESP Fit Center 4747 is at 4.079484 -4.095832 -1.709474 ESP Fit Center 4748 is at 4.465411 -3.915871 -1.709474 ESP Fit Center 4749 is at 4.814226 -3.671629 -1.709474 ESP Fit Center 4750 is at 5.115328 -3.370526 -1.709474 ESP Fit Center 4751 is at 5.359571 -3.021712 -1.709474 ESP Fit Center 4752 is at 5.539531 -2.635784 -1.709474 ESP Fit Center 4753 is at 5.649743 -2.224471 -1.709474 ESP Fit Center 4754 is at 5.551716 -1.800267 -2.103123 ESP Fit Center 4755 is at 5.512422 -1.376220 -2.103123 ESP Fit Center 4756 is at 5.395879 -0.966612 -2.103123 ESP Fit Center 4757 is at 5.206055 -0.585394 -2.103123 ESP Fit Center 4758 is at 4.949414 -0.245547 -2.103123 ESP Fit Center 4759 is at 3.031035 -4.098172 -2.103123 ESP Fit Center 4760 is at 3.456899 -4.098172 -2.103123 ESP Fit Center 4761 is at 3.875512 -4.019919 -2.103123 ESP Fit Center 4762 is at 4.272619 -3.866079 -2.103123 ESP Fit Center 4763 is at 4.634696 -3.641891 -2.103123 ESP Fit Center 4764 is at 4.949414 -3.354988 -2.103123 ESP Fit Center 4765 is at 5.206055 -3.015141 -2.103123 ESP Fit Center 4766 is at 5.395879 -2.633922 -2.103123 ESP Fit Center 4767 is at 5.512422 -2.224315 -2.103123 ESP Fit Center 4768 is at 5.353627 -1.800267 -2.469160 ESP Fit Center 4769 is at 5.310442 -1.375596 -2.469160 ESP Fit Center 4770 is at 5.182655 -0.968311 -2.469160 ESP Fit Center 4771 is at 4.975498 -0.595086 -2.469160 ESP Fit Center 4772 is at 4.697453 -0.271201 -2.469160 ESP Fit Center 4773 is at 3.137115 -3.907219 -2.469160 ESP Fit Center 4774 is at 3.563428 -3.885599 -2.469160 ESP Fit Center 4775 is at 3.976663 -3.778605 -2.469160 ESP Fit Center 4776 is at 4.359901 -3.590618 -2.469160 ESP Fit Center 4777 is at 4.697453 -3.329333 -2.469160 ESP Fit Center 4778 is at 4.975498 -3.005449 -2.469160 ESP Fit Center 4779 is at 5.182655 -2.632224 -2.469160 ESP Fit Center 4780 is at 5.310442 -2.224939 -2.469160 ESP Fit Center 4781 is at 5.097991 -1.800267 -2.797601 ESP Fit Center 4782 is at 5.048016 -1.372700 -2.797601 ESP Fit Center 4783 is at 4.900784 -0.968183 -2.797601 ESP Fit Center 4784 is at 4.664232 -0.608524 -2.797601 ESP Fit Center 4785 is at 4.351114 -0.313111 -2.797601 ESP Fit Center 4786 is at 3.136165 -3.651155 -2.797601 ESP Fit Center 4787 is at 3.565915 -3.626125 -2.797601 ESP Fit Center 4788 is at 3.978309 -3.502662 -2.797601 ESP Fit Center 4789 is at 4.351114 -3.287423 -2.797601 ESP Fit Center 4790 is at 4.664232 -2.992011 -2.797601 ESP Fit Center 4791 is at 4.900784 -2.632352 -2.797601 ESP Fit Center 4792 is at 5.048016 -2.227835 -2.797601 ESP Fit Center 4793 is at 4.791783 -1.800267 -3.079485 ESP Fit Center 4794 is at 4.734386 -1.382672 -3.079485 ESP Fit Center 4795 is at 4.566451 -0.996047 -3.079485 ESP Fit Center 4796 is at 4.300434 -0.669068 -3.079485 ESP Fit Center 4797 is at 3.558880 -3.315709 -3.079485 ESP Fit Center 4798 is at 3.956063 -3.174550 -3.079485 ESP Fit Center 4799 is at 4.300434 -2.931467 -3.079485 ESP Fit Center 4800 is at 4.566451 -2.604488 -3.079485 ESP Fit Center 4801 is at 4.734386 -2.217863 -3.079485 ESP Fit Center 4802 is at 4.443354 -1.800267 -3.307125 ESP Fit Center 4803 is at 4.371023 -1.390053 -3.307125 ESP Fit Center 4804 is at 4.162751 -1.029316 -3.307125 ESP Fit Center 4805 is at 3.843661 -0.761567 -3.307125 ESP Fit Center 4806 is at 3.452238 -2.981433 -3.307125 ESP Fit Center 4807 is at 3.843661 -2.838967 -3.307125 ESP Fit Center 4808 is at 4.162751 -2.571219 -3.307125 ESP Fit Center 4809 is at 4.371023 -2.210482 -3.307125 ESP Fit Center 4810 is at 4.062210 -1.800267 -3.474310 ESP Fit Center 4811 is at 3.952586 -1.391146 -3.474310 ESP Fit Center 4812 is at 3.653088 -1.091648 -3.474310 ESP Fit Center 4813 is at 3.243967 -2.618510 -3.474310 ESP Fit Center 4814 is at 3.653088 -2.508886 -3.474310 ESP Fit Center 4815 is at 3.952586 -2.209389 -3.474310 ESP Fit Center 4816 is at 3.658745 -1.800267 -3.576481 ESP Fit Center 4817 is at 3.451356 -1.441059 -3.576481 ESP Fit Center 4818 is at 3.036578 -1.441059 -3.576481 ESP Fit Center 4819 is at 3.451356 -2.159476 -3.576481 ESP Fit Center 4820 is at 3.243967 -1.800267 -3.610851 ESP Fit Center 4821 is at 0.514272 -1.980149 3.070882 ESP Fit Center 4822 is at 0.191734 -1.997611 2.788998 ESP Fit Center 4823 is at 0.384932 -2.382301 2.788998 ESP Fit Center 4824 is at 0.661638 -2.712066 2.788998 ESP Fit Center 4825 is at 0.333225 -2.737672 2.460558 ESP Fit Center 4826 is at 0.642611 -3.031765 2.460558 ESP Fit Center 4827 is at 1.004865 -3.257560 2.460558 ESP Fit Center 4828 is at 0.228500 -2.918218 2.094521 ESP Fit Center 4829 is at 0.543217 -3.205121 2.094521 ESP Fit Center 4830 is at 0.905294 -3.429310 2.094521 ESP Fit Center 4831 is at 1.302401 -3.583150 2.094521 ESP Fit Center 4832 is at 0.062585 -2.933756 1.700872 ESP Fit Center 4833 is at 0.363688 -3.234859 1.700872 ESP Fit Center 4834 is at 0.712502 -3.479101 1.700872 ESP Fit Center 4835 is at 1.098429 -3.659062 1.700872 ESP Fit Center 4836 is at 1.509743 -3.769273 1.700872 ESP Fit Center 4837 is at 0.120831 -3.101228 1.290348 ESP Fit Center 4838 is at 0.440589 -3.382650 1.290348 ESP Fit Center 4839 is at 0.803308 -3.605985 1.290348 ESP Fit Center 4840 is at 1.198553 -3.764808 1.290348 ESP Fit Center 4841 is at 1.614955 -3.854549 1.290348 ESP Fit Center 4842 is at 2.040533 -3.872628 1.290348 ESP Fit Center 4843 is at 4.280096 -1.427400 4.377618 ESP Fit Center 4844 is at 4.206173 -1.008160 4.377618 ESP Fit Center 4845 is at 3.993320 -0.639487 4.377618 ESP Fit Center 4846 is at 3.667209 -0.365848 4.377618 ESP Fit Center 4847 is at 3.267176 -0.220248 4.377618 ESP Fit Center 4848 is at 2.841469 -0.220248 4.377618 ESP Fit Center 4849 is at 4.641342 -1.427400 4.156247 ESP Fit Center 4850 is at 4.587266 -1.016649 4.156247 ESP Fit Center 4851 is at 4.428722 -0.633890 4.156247 ESP Fit Center 4852 is at 2.643571 0.105544 4.156247 ESP Fit Center 4853 is at 2.260812 -0.053000 4.156247 ESP Fit Center 4854 is at 4.428722 -2.220910 4.156247 ESP Fit Center 4855 is at 4.587266 -1.838151 4.156247 ESP Fit Center 4856 is at 4.963510 -1.427400 3.881089 ESP Fit Center 4857 is at 4.915643 -1.002565 3.881089 ESP Fit Center 4858 is at 4.774441 -0.599034 3.881089 ESP Fit Center 4859 is at 2.225956 0.292719 3.881089 ESP Fit Center 4860 is at 1.863963 0.065264 3.881089 ESP Fit Center 4861 is at 1.561659 -0.237040 3.881089 ESP Fit Center 4862 is at 4.546986 -2.617759 3.881089 ESP Fit Center 4863 is at 4.774441 -2.255766 3.881089 ESP Fit Center 4864 is at 4.915643 -1.852234 3.881089 ESP Fit Center 4865 is at 5.238668 -1.427400 3.558921 ESP Fit Center 4866 is at 5.199194 -1.014010 3.558921 ESP Fit Center 4867 is at 5.082199 -0.615560 3.558921 ESP Fit Center 4868 is at 1.337310 -0.077127 3.558921 ESP Fit Center 4869 is at 1.112798 -0.426475 3.558921 ESP Fit Center 4870 is at 4.321367 -3.206715 3.558921 ESP Fit Center 4871 is at 4.635208 -2.934771 3.558921 ESP Fit Center 4872 is at 4.891911 -2.608346 3.558921 ESP Fit Center 4873 is at 5.082199 -2.239239 3.558921 ESP Fit Center 4874 is at 5.199194 -1.840790 3.558921 ESP Fit Center 4875 is at 5.460040 -1.427400 3.197675 ESP Fit Center 4876 is at 5.423491 -1.009651 3.197675 ESP Fit Center 4877 is at 3.877126 -3.688035 3.197675 ESP Fit Center 4878 is at 4.257181 -3.510812 3.197675 ESP Fit Center 4879 is at 4.600688 -3.270286 3.197675 ESP Fit Center 4880 is at 5.137735 -2.630259 3.197675 ESP Fit Center 4881 is at 5.314957 -2.250204 3.197675 ESP Fit Center 4882 is at 5.423491 -1.845148 3.197675 ESP Fit Center 4883 is at 5.622175 -1.427400 2.806247 ESP Fit Center 4884 is at 5.587153 -1.004745 2.806247 ESP Fit Center 4885 is at 2.842271 -3.986482 2.806247 ESP Fit Center 4886 is at 3.266374 -3.986482 2.806247 ESP Fit Center 4887 is at 3.684693 -3.916677 2.806247 ESP Fit Center 4888 is at 5.587153 -1.850054 2.806247 ESP Fit Center 4889 is at 5.721081 -1.427400 2.394274 ESP Fit Center 4890 is at 5.688248 -1.010227 2.394274 ESP Fit Center 4891 is at 1.486841 -3.584853 2.394274 ESP Fit Center 4892 is at 1.843639 -3.803499 2.394274 ESP Fit Center 4893 is at 2.230248 -3.963638 2.394274 ESP Fit Center 4894 is at 2.637149 -4.061326 2.394274 ESP Fit Center 4895 is at 3.054322 -4.094158 2.394274 ESP Fit Center 4896 is at 3.471495 -4.061326 2.394274 ESP Fit Center 4897 is at 5.722679 -1.015247 1.971901 ESP Fit Center 4898 is at 5.628492 -0.612754 1.971901 ESP Fit Center 4899 is at 1.949837 -3.891160 1.971901 ESP Fit Center 4900 is at 2.338872 -4.030884 1.971901 ESP Fit Center 4901 is at 2.744677 -4.109585 1.971901 ESP Fit Center 4902 is at 3.157739 -4.125418 1.971901 ESP Fit Center 4903 is at 5.688248 -1.010227 1.549528 ESP Fit Center 4904 is at 5.590560 -0.603326 1.549528 ESP Fit Center 4905 is at 2.230248 -3.963638 1.549528 ESP Fit Center 4906 is at 2.637149 -4.061326 1.549528 ESP Fit Center 4907 is at 5.483041 -0.593619 1.137555 ESP Fit Center 4908 is at 2.423952 -3.916677 1.137555 ESP Fit Center 4909 is at 2.842271 -3.986482 1.137555 ESP Fit Center 4910 is at 5.314957 -0.604596 0.746126 ESP Fit Center 4911 is at 5.137735 -0.224541 0.746126 ESP Fit Center 4912 is at 3.666339 -0.073386 4.246685 ESP Fit Center 4913 is at 4.171495 -0.025027 4.123768 ESP Fit Center 4914 is at 3.868940 0.277528 4.123768 ESP Fit Center 4915 is at 3.455642 0.388271 4.123768 ESP Fit Center 4916 is at 3.042344 0.277528 4.123768 ESP Fit Center 4917 is at 4.655674 -0.438325 3.924163 ESP Fit Center 4918 is at 4.583303 -0.027890 3.924163 ESP Fit Center 4919 is at 4.374919 0.333041 3.924163 ESP Fit Center 4920 is at 4.055658 0.600933 3.924163 ESP Fit Center 4921 is at 3.664025 0.743476 3.924163 ESP Fit Center 4922 is at 3.247258 0.743476 3.924163 ESP Fit Center 4923 is at 2.855626 0.600933 3.924163 ESP Fit Center 4924 is at 4.982992 -0.438325 3.655539 ESP Fit Center 4925 is at 4.926354 -0.026251 3.655539 ESP Fit Center 4926 is at 4.760640 0.355262 3.655539 ESP Fit Center 4927 is at 4.498140 0.677918 3.655539 ESP Fit Center 4928 is at 4.158322 0.917787 3.655539 ESP Fit Center 4929 is at 3.766390 1.057080 3.655539 ESP Fit Center 4930 is at 3.351412 1.085465 3.655539 ESP Fit Center 4931 is at 5.251616 -0.438325 3.328220 ESP Fit Center 4932 is at 5.203205 -0.024145 3.328220 ESP Fit Center 4933 is at 5.060583 0.367707 3.328220 ESP Fit Center 4934 is at 4.831438 0.716105 3.328220 ESP Fit Center 4935 is at 4.528123 1.002268 3.328220 ESP Fit Center 4936 is at 4.166991 1.210768 3.328220 ESP Fit Center 4937 is at 3.767509 1.330365 3.328220 ESP Fit Center 4938 is at 5.451222 -0.438325 2.954785 ESP Fit Center 4939 is at 5.407613 -0.023420 2.954785 ESP Fit Center 4940 is at 5.278695 0.373351 2.954785 ESP Fit Center 4941 is at 5.070100 0.734648 2.954785 ESP Fit Center 4942 is at 4.790945 1.044680 2.954785 ESP Fit Center 4943 is at 4.453432 1.289898 2.954785 ESP Fit Center 4944 is at 4.072310 1.459584 2.954785 ESP Fit Center 4945 is at 5.574138 -0.438325 2.549584 ESP Fit Center 4946 is at 5.533432 -0.025027 2.549584 ESP Fit Center 4947 is at 5.412877 0.372389 2.549584 ESP Fit Center 4948 is at 5.217107 0.738649 2.549584 ESP Fit Center 4949 is at 4.953645 1.059678 2.549584 ESP Fit Center 4950 is at 4.632615 1.323140 2.549584 ESP Fit Center 4951 is at 4.266355 1.518910 2.549584 ESP Fit Center 4952 is at 5.615642 -0.438325 2.128189 ESP Fit Center 4953 is at 5.576608 -0.029542 2.128189 ESP Fit Center 4954 is at 5.460917 0.364466 2.128189 ESP Fit Center 4955 is at 5.272749 0.729459 2.128189 ESP Fit Center 4956 is at 5.018907 1.052246 2.128189 ESP Fit Center 4957 is at 4.708565 1.321159 2.128189 ESP Fit Center 4958 is at 5.574138 -0.438325 1.706794 ESP Fit Center 4959 is at 5.533432 -0.025027 1.706794 ESP Fit Center 4960 is at 5.412877 0.372389 1.706794 ESP Fit Center 4961 is at 5.217107 0.738649 1.706794 ESP Fit Center 4962 is at 4.953645 1.059678 1.706794 ESP Fit Center 4963 is at 4.632615 1.323140 1.706794 ESP Fit Center 4964 is at 5.407613 -0.023420 1.301592 ESP Fit Center 4965 is at 5.278695 0.373351 1.301592 ESP Fit Center 4966 is at 5.070100 0.734648 1.301592 ESP Fit Center 4967 is at 4.790945 1.044680 1.301592 ESP Fit Center 4968 is at 5.203205 -0.024145 0.928157 ESP Fit Center 4969 is at 5.060583 0.367707 0.928157 ESP Fit Center 4970 is at 4.831438 0.716105 0.928157 ESP Fit Center 4971 is at 2.681028 -1.823020 5.064212 ESP Fit Center 4972 is at 3.102423 -1.823020 5.022708 ESP Fit Center 4973 is at 2.891725 -1.458081 5.022708 ESP Fit Center 4974 is at 2.470330 -1.458081 5.022708 ESP Fit Center 4975 is at 2.259633 -1.823020 5.022708 ESP Fit Center 4976 is at 2.470330 -2.187959 5.022708 ESP Fit Center 4977 is at 2.891725 -2.187959 5.022708 ESP Fit Center 4978 is at 3.507624 -1.823020 4.899792 ESP Fit Center 4979 is at 3.396881 -1.409722 4.899792 ESP Fit Center 4980 is at 3.094326 -1.107167 4.899792 ESP Fit Center 4981 is at 2.681028 -0.996424 4.899792 ESP Fit Center 4982 is at 2.267730 -1.107167 4.899792 ESP Fit Center 4983 is at 1.965175 -1.409722 4.899792 ESP Fit Center 4984 is at 1.854432 -1.823020 4.899792 ESP Fit Center 4985 is at 1.965175 -2.236318 4.899792 ESP Fit Center 4986 is at 2.267730 -2.538873 4.899792 ESP Fit Center 4987 is at 2.681028 -2.649616 4.899792 ESP Fit Center 4988 is at 3.094326 -2.538873 4.899792 ESP Fit Center 4989 is at 3.396881 -2.236318 4.899792 ESP Fit Center 4990 is at 3.881060 -1.823020 4.700186 ESP Fit Center 4991 is at 3.808689 -1.412585 4.700186 ESP Fit Center 4992 is at 3.600305 -1.051654 4.700186 ESP Fit Center 4993 is at 3.281044 -0.783762 4.700186 ESP Fit Center 4994 is at 2.889411 -0.641219 4.700186 ESP Fit Center 4995 is at 2.472645 -0.641219 4.700186 ESP Fit Center 4996 is at 2.081012 -0.783762 4.700186 ESP Fit Center 4997 is at 1.761750 -1.051654 4.700186 ESP Fit Center 4998 is at 1.553367 -1.412585 4.700186 ESP Fit Center 4999 is at 1.480996 -1.823020 4.700186 ESP Fit Center 5000 is at 1.553367 -2.233455 4.700186 ESP Fit Center 5001 is at 1.761750 -2.594386 4.700186 ESP Fit Center 5002 is at 2.081012 -2.862278 4.700186 ESP Fit Center 5003 is at 2.472645 -3.004821 4.700186 ESP Fit Center 5004 is at 2.889411 -3.004821 4.700186 ESP Fit Center 5005 is at 3.281044 -2.862278 4.700186 ESP Fit Center 5006 is at 3.600305 -2.594386 4.700186 ESP Fit Center 5007 is at 3.808689 -2.233455 4.700186 ESP Fit Center 5008 is at 4.208378 -1.823020 4.431563 ESP Fit Center 5009 is at 2.576798 -0.299230 4.431563 ESP Fit Center 5010 is at 2.169549 -0.383857 4.431563 ESP Fit Center 5011 is at 1.800235 -0.575221 4.431563 ESP Fit Center 5012 is at 1.496245 -0.859127 4.431563 ESP Fit Center 5013 is at 1.280125 -1.214522 4.431563 ESP Fit Center 5014 is at 1.167903 -1.615046 4.431563 ESP Fit Center 5015 is at 1.167903 -2.030994 4.431563 ESP Fit Center 5016 is at 1.280125 -2.431518 4.431563 ESP Fit Center 5017 is at 1.496245 -2.786913 4.431563 ESP Fit Center 5018 is at 1.800235 -3.070819 4.431563 ESP Fit Center 5019 is at 2.169549 -3.262183 4.431563 ESP Fit Center 5020 is at 2.576798 -3.346810 4.431563 ESP Fit Center 5021 is at 2.991776 -3.318425 4.431563 ESP Fit Center 5022 is at 3.383708 -3.179132 4.431563 ESP Fit Center 5023 is at 3.723526 -2.939263 4.431563 ESP Fit Center 5024 is at 3.986026 -2.616607 4.431563 ESP Fit Center 5025 is at 4.151740 -2.235094 4.431563 ESP Fit Center 5026 is at 1.783041 -0.267661 4.104244 ESP Fit Center 5027 is at 1.448555 -0.516676 4.104244 ESP Fit Center 5028 is at 1.180513 -0.836116 4.104244 ESP Fit Center 5029 is at 0.993364 -1.208761 4.104244 ESP Fit Center 5030 is at 0.897197 -1.614520 4.104244 ESP Fit Center 5031 is at 0.897197 -2.031520 4.104244 ESP Fit Center 5032 is at 0.993364 -2.437279 4.104244 ESP Fit Center 5033 is at 1.180513 -2.809924 4.104244 ESP Fit Center 5034 is at 1.448555 -3.129364 4.104244 ESP Fit Center 5035 is at 1.783041 -3.378379 4.104244 ESP Fit Center 5036 is at 2.165937 -3.543545 4.104244 ESP Fit Center 5037 is at 2.576601 -3.615956 4.104244 ESP Fit Center 5038 is at 2.992896 -3.591709 4.104244 ESP Fit Center 5039 is at 3.392377 -3.472113 4.104244 ESP Fit Center 5040 is at 3.753509 -3.263613 4.104244 ESP Fit Center 5041 is at 4.056824 -2.977450 4.104244 ESP Fit Center 5042 is at 4.285969 -2.629052 4.104244 ESP Fit Center 5043 is at 1.066570 -0.650048 3.730808 ESP Fit Center 5044 is at 0.857975 -1.011345 3.730808 ESP Fit Center 5045 is at 0.729056 -1.408116 3.730808 ESP Fit Center 5046 is at 0.685448 -1.823020 3.730808 ESP Fit Center 5047 is at 0.729056 -2.237924 3.730808 ESP Fit Center 5048 is at 0.857975 -2.634695 3.730808 ESP Fit Center 5049 is at 1.066570 -2.995992 3.730808 ESP Fit Center 5050 is at 1.345724 -3.306025 3.730808 ESP Fit Center 5051 is at 1.683238 -3.551243 3.730808 ESP Fit Center 5052 is at 2.064360 -3.720929 3.730808 ESP Fit Center 5053 is at 2.472433 -3.807668 3.730808 ESP Fit Center 5054 is at 2.889623 -3.807668 3.730808 ESP Fit Center 5055 is at 3.297696 -3.720929 3.730808 ESP Fit Center 5056 is at 3.678818 -3.551243 3.730808 ESP Fit Center 5057 is at 4.016331 -3.306025 3.730808 ESP Fit Center 5058 is at 0.723793 -1.012307 3.325607 ESP Fit Center 5059 is at 0.603238 -1.409722 3.325607 ESP Fit Center 5060 is at 0.562532 -1.823020 3.325607 ESP Fit Center 5061 is at 0.603238 -2.236318 3.325607 ESP Fit Center 5062 is at 0.723793 -2.633733 3.325607 ESP Fit Center 5063 is at 0.919563 -2.999993 3.325607 ESP Fit Center 5064 is at 1.183025 -3.321023 3.325607 ESP Fit Center 5065 is at 1.504054 -3.584485 3.325607 ESP Fit Center 5066 is at 1.870314 -3.780255 3.325607 ESP Fit Center 5067 is at 2.267730 -3.900810 3.325607 ESP Fit Center 5068 is at 2.681028 -3.941516 3.325607 ESP Fit Center 5069 is at 3.094326 -3.900810 3.325607 ESP Fit Center 5070 is at 3.491741 -3.780255 3.325607 ESP Fit Center 5071 is at 0.761143 -2.812789 2.904212 ESP Fit Center 5072 is at 0.983153 -3.158243 2.904212 ESP Fit Center 5073 is at 1.266529 -3.455439 2.904212 ESP Fit Center 5074 is at 1.601028 -3.693635 2.904212 ESP Fit Center 5075 is at 1.974561 -3.864222 2.904212 ESP Fit Center 5076 is at 2.373628 -3.961034 2.904212 ESP Fit Center 5077 is at 2.783805 -3.980573 2.904212 ESP Fit Center 5078 is at 1.183025 -3.321023 2.482817 ESP Fit Center 5079 is at 1.504054 -3.584485 2.482817 ESP Fit Center 5080 is at 4.507419 -3.443192 3.091358 ESP Fit Center 5081 is at 4.847236 -3.203323 3.091358 ESP Fit Center 5082 is at 5.109737 -2.880667 3.091358 ESP Fit Center 5083 is at 5.275451 -2.499154 3.091358 ESP Fit Center 5084 is at 5.600713 -2.087080 2.764040 ESP Fit Center 5085 is at 4.116606 -3.855769 2.764040 ESP Fit Center 5086 is at 4.516088 -3.736172 2.764040 ESP Fit Center 5087 is at 4.877220 -3.527672 2.764040 ESP Fit Center 5088 is at 5.180535 -3.241510 2.764040 ESP Fit Center 5089 is at 5.409680 -2.893112 2.764040 ESP Fit Center 5090 is at 5.552302 -2.501260 2.764040 ESP Fit Center 5091 is at 5.800318 -2.087080 2.390604 ESP Fit Center 5092 is at 5.756710 -1.672175 2.390604 ESP Fit Center 5093 is at 3.596144 -4.071728 2.390604 ESP Fit Center 5094 is at 4.013333 -4.071728 2.390604 ESP Fit Center 5095 is at 4.421407 -3.984989 2.390604 ESP Fit Center 5096 is at 4.802528 -3.815303 2.390604 ESP Fit Center 5097 is at 5.140042 -3.570085 2.390604 ESP Fit Center 5098 is at 5.419196 -3.260052 2.390604 ESP Fit Center 5099 is at 5.627791 -2.898755 2.390604 ESP Fit Center 5100 is at 5.756710 -2.501984 2.390604 ESP Fit Center 5101 is at 5.923235 -2.087080 1.985403 ESP Fit Center 5102 is at 5.882528 -1.673782 1.985403 ESP Fit Center 5103 is at 5.761974 -1.276366 1.985403 ESP Fit Center 5104 is at 3.391440 -4.164870 1.985403 ESP Fit Center 5105 is at 3.804739 -4.205576 1.985403 ESP Fit Center 5106 is at 4.218037 -4.164870 1.985403 ESP Fit Center 5107 is at 4.615452 -4.044315 1.985403 ESP Fit Center 5108 is at 4.981712 -3.848545 1.985403 ESP Fit Center 5109 is at 5.302742 -3.585083 1.985403 ESP Fit Center 5110 is at 5.566204 -3.264053 1.985403 ESP Fit Center 5111 is at 5.761974 -2.897793 1.985403 ESP Fit Center 5112 is at 5.882528 -2.500378 1.985403 ESP Fit Center 5113 is at 5.964739 -2.087080 1.564008 ESP Fit Center 5114 is at 5.925704 -1.678297 1.564008 ESP Fit Center 5115 is at 5.810013 -1.284289 1.564008 ESP Fit Center 5116 is at 3.098272 -4.128281 1.564008 ESP Fit Center 5117 is at 3.497338 -4.225094 1.564008 ESP Fit Center 5118 is at 3.907515 -4.244633 1.564008 ESP Fit Center 5119 is at 4.313978 -4.186193 1.564008 ESP Fit Center 5120 is at 4.702035 -4.051885 1.564008 ESP Fit Center 5121 is at 5.057661 -3.846564 1.564008 ESP Fit Center 5122 is at 5.368004 -3.577650 1.564008 ESP Fit Center 5123 is at 5.621846 -3.254864 1.564008 ESP Fit Center 5124 is at 5.810013 -2.889871 1.564008 ESP Fit Center 5125 is at 5.925704 -2.495862 1.564008 ESP Fit Center 5126 is at 5.923235 -2.087080 1.142613 ESP Fit Center 5127 is at 5.882528 -1.673782 1.142613 ESP Fit Center 5128 is at 5.761974 -1.276366 1.142613 ESP Fit Center 5129 is at 2.994025 -4.044315 1.142613 ESP Fit Center 5130 is at 3.391440 -4.164870 1.142613 ESP Fit Center 5131 is at 3.804739 -4.205576 1.142613 ESP Fit Center 5132 is at 4.218037 -4.164870 1.142613 ESP Fit Center 5133 is at 4.615452 -4.044315 1.142613 ESP Fit Center 5134 is at 4.981712 -3.848545 1.142613 ESP Fit Center 5135 is at 5.302742 -3.585083 1.142613 ESP Fit Center 5136 is at 5.566204 -3.264053 1.142613 ESP Fit Center 5137 is at 5.761974 -2.897793 1.142613 ESP Fit Center 5138 is at 5.882528 -2.500378 1.142613 ESP Fit Center 5139 is at 5.800318 -2.087080 0.737412 ESP Fit Center 5140 is at 5.756710 -1.672175 0.737412 ESP Fit Center 5141 is at 5.627791 -1.275404 0.737412 ESP Fit Center 5142 is at 5.419196 -0.914107 0.737412 ESP Fit Center 5143 is at 3.188070 -3.984989 0.737412 ESP Fit Center 5144 is at 3.596144 -4.071728 0.737412 ESP Fit Center 5145 is at 4.013333 -4.071728 0.737412 ESP Fit Center 5146 is at 4.421407 -3.984989 0.737412 ESP Fit Center 5147 is at 4.802528 -3.815303 0.737412 ESP Fit Center 5148 is at 5.140042 -3.570085 0.737412 ESP Fit Center 5149 is at 5.419196 -3.260052 0.737412 ESP Fit Center 5150 is at 5.627791 -2.898755 0.737412 ESP Fit Center 5151 is at 5.756710 -2.501984 0.737412 ESP Fit Center 5152 is at 5.600713 -2.087080 0.363976 ESP Fit Center 5153 is at 5.552302 -1.672900 0.363976 ESP Fit Center 5154 is at 5.409680 -1.281048 0.363976 ESP Fit Center 5155 is at 3.700312 -3.880016 0.363976 ESP Fit Center 5156 is at 4.116606 -3.855769 0.363976 ESP Fit Center 5157 is at 4.516088 -3.736172 0.363976 ESP Fit Center 5158 is at 4.877220 -3.527672 0.363976 ESP Fit Center 5159 is at 5.180535 -3.241510 0.363976 ESP Fit Center 5160 is at 5.409680 -2.893112 0.363976 ESP Fit Center 5161 is at 5.552302 -2.501260 0.363976 ESP Fit Center 5162 is at 0.916358 3.799344 2.389020 ESP Fit Center 5163 is at 0.531172 3.623435 2.389020 ESP Fit Center 5164 is at 0.186237 3.377809 2.389020 ESP Fit Center 5165 is at -0.105979 3.071341 2.389020 ESP Fit Center 5166 is at 2.258349 4.117055 2.079232 ESP Fit Center 5167 is at 1.851236 4.184990 2.079232 ESP Fit Center 5168 is at 1.438494 4.184990 2.079232 ESP Fit Center 5169 is at 1.031381 4.117055 2.079232 ESP Fit Center 5170 is at 0.641003 3.983037 2.079232 ESP Fit Center 5171 is at 0.278007 3.786594 2.079232 ESP Fit Center 5172 is at -0.047704 3.533083 2.079232 ESP Fit Center 5173 is at 3.876160 3.263920 1.736633 ESP Fit Center 5174 is at 3.610434 3.586132 1.736633 ESP Fit Center 5175 is at 3.298636 3.864005 1.736633 ESP Fit Center 5176 is at 2.948075 4.091026 1.736633 ESP Fit Center 5177 is at 2.566968 4.261873 1.736633 ESP Fit Center 5178 is at 2.164248 4.372543 1.736633 ESP Fit Center 5179 is at 1.749354 4.420440 1.736633 ESP Fit Center 5180 is at 1.332011 4.404443 1.736633 ESP Fit Center 5181 is at 0.922001 4.324926 1.736633 ESP Fit Center 5182 is at 0.528934 4.183754 1.736633 ESP Fit Center 5183 is at 0.162024 3.984234 1.736633 ESP Fit Center 5184 is at -0.170130 3.731044 1.736633 ESP Fit Center 5185 is at 4.555086 1.694462 1.367086 ESP Fit Center 5186 is at 4.525464 2.108630 1.367086 ESP Fit Center 5187 is at 4.437201 2.514366 1.367086 ESP Fit Center 5188 is at 4.292095 2.903412 1.367086 ESP Fit Center 5189 is at 4.093098 3.267846 1.367086 ESP Fit Center 5190 is at 3.844263 3.600251 1.367086 ESP Fit Center 5191 is at 3.550654 3.893860 1.367086 ESP Fit Center 5192 is at 3.218249 4.142696 1.367086 ESP Fit Center 5193 is at 2.853814 4.341692 1.367086 ESP Fit Center 5194 is at 0.824961 4.486798 1.367086 ESP Fit Center 5195 is at 0.435916 4.341692 1.367086 ESP Fit Center 5196 is at 0.071481 4.142696 1.367086 ESP Fit Center 5197 is at -0.260924 3.893860 1.367086 ESP Fit Center 5198 is at 4.525464 1.280295 1.367086 ESP Fit Center 5199 is at 4.687532 1.694462 0.976913 ESP Fit Center 5200 is at 4.659192 2.108772 0.976913 ESP Fit Center 5201 is at 4.574701 2.515364 0.976913 ESP Fit Center 5202 is at 4.435633 2.906664 0.976913 ESP Fit Center 5203 is at 4.244578 3.275383 0.976913 ESP Fit Center 5204 is at 4.005096 3.614652 0.976913 ESP Fit Center 5205 is at 3.721647 3.918152 0.976913 ESP Fit Center 5206 is at 3.399511 4.180229 0.976913 ESP Fit Center 5207 is at 0.245041 4.396001 0.976913 ESP Fit Center 5208 is at -0.109781 4.180229 0.976913 ESP Fit Center 5209 is at 4.659192 1.280153 0.976913 ESP Fit Center 5210 is at 4.767916 1.694462 0.572791 ESP Fit Center 5211 is at 4.740051 2.110724 0.572791 ESP Fit Center 5212 is at 4.656952 2.519558 0.572791 ESP Fit Center 5213 is at 4.520102 2.913668 0.572791 ESP Fit Center 5214 is at 4.331943 3.286021 0.572791 ESP Fit Center 5215 is at 4.095834 3.629973 0.572791 ESP Fit Center 5216 is at 3.815987 3.939385 0.572791 ESP Fit Center 5217 is at 4.656952 0.869366 0.572791 ESP Fit Center 5218 is at 4.740051 1.278200 0.572791 ESP Fit Center 5219 is at 4.794865 1.694462 0.161633 ESP Fit Center 5220 is at 4.767916 2.105620 0.161633 ESP Fit Center 5221 is at 4.687532 2.509742 0.161633 ESP Fit Center 5222 is at 4.555086 2.899915 0.161633 ESP Fit Center 5223 is at 4.372845 3.269462 0.161633 ESP Fit Center 5224 is at 4.143928 3.612061 0.161633 ESP Fit Center 5225 is at 4.767916 1.283305 0.161633 ESP Fit Center 5226 is at 4.767916 1.694462 -0.249524 ESP Fit Center 5227 is at 4.740051 2.110724 -0.249524 ESP Fit Center 5228 is at 4.656952 2.519558 -0.249524 ESP Fit Center 5229 is at 4.520102 2.913668 -0.249524 ESP Fit Center 5230 is at 4.331943 3.286021 -0.249524 ESP Fit Center 5231 is at 4.687532 1.694462 -0.653647 ESP Fit Center 5232 is at 4.659192 2.108772 -0.653647 ESP Fit Center 5233 is at 4.574701 2.515364 -0.653647 ESP Fit Center 5234 is at 4.435633 2.906664 -0.653647 ESP Fit Center 5235 is at 4.244578 3.275383 -0.653647 ESP Fit Center 5236 is at 4.525464 2.108630 -1.043819 ESP Fit Center 5237 is at 4.437201 2.514366 -1.043819 ESP Fit Center 5238 is at 4.292095 2.903412 -1.043819 ESP Fit Center 5239 is at 4.340874 2.110886 -1.413367 ESP Fit Center 5240 is at 4.245711 2.517550 -1.413367 ESP Fit Center 5241 is at 4.089587 2.904921 -1.413367 ESP Fit Center 5242 is at 4.008522 2.505907 -1.755965 ESP Fit Center 5243 is at 3.712699 2.522298 -2.065753 ESP Fit Center 5244 is at 0.512110 1.282173 -2.748587 ESP Fit Center 5245 is at 0.938812 2.102102 -2.881033 ESP Fit Center 5246 is at 0.829585 1.694462 -2.881033 ESP Fit Center 5247 is at 1.850444 2.050535 -2.961418 ESP Fit Center 5248 is at 1.439286 2.050535 -2.961418 ESP Fit Center 5249 is at 1.233708 1.694462 -2.961418 ESP Fit Center 5250 is at -0.362417 2.592095 2.532051 ESP Fit Center 5251 is at -0.762451 2.446495 2.532051 ESP Fit Center 5252 is at -0.560315 2.917887 2.310680 ESP Fit Center 5253 is at -0.943074 2.759343 2.310680 ESP Fit Center 5254 is at -1.271757 2.507136 2.310680 ESP Fit Center 5255 is at -0.574398 3.246264 2.035522 ESP Fit Center 5256 is at -0.977930 3.105062 2.035522 ESP Fit Center 5257 is at -1.339923 2.877607 2.035522 ESP Fit Center 5258 is at -1.642227 2.575302 2.035522 ESP Fit Center 5259 is at -0.460429 3.547055 1.713354 ESP Fit Center 5260 is at 2.842221 4.452099 1.213323 ESP Fit Center 5261 is at 2.469415 4.667339 1.213323 ESP Fit Center 5262 is at 2.057022 4.790801 1.213323 ESP Fit Center 5263 is at 1.627272 4.815831 1.213323 ESP Fit Center 5264 is at 1.203334 4.741079 1.213323 ESP Fit Center 5265 is at 0.808062 4.570576 1.213323 ESP Fit Center 5266 is at 3.466605 4.170125 0.884883 ESP Fit Center 5267 is at 3.188560 4.494010 0.884883 ESP Fit Center 5268 is at 2.851008 4.755294 0.884883 ESP Fit Center 5269 is at 2.467770 4.943281 0.884883 ESP Fit Center 5270 is at 2.054535 5.050275 0.884883 ESP Fit Center 5271 is at 1.628221 5.071895 0.884883 ESP Fit Center 5272 is at 1.206282 5.007257 0.884883 ESP Fit Center 5273 is at 0.805992 4.859006 0.884883 ESP Fit Center 5274 is at 0.443739 4.633211 0.884883 ESP Fit Center 5275 is at 3.697162 4.179817 0.518846 ESP Fit Center 5276 is at 3.440521 4.519664 0.518846 ESP Fit Center 5277 is at 3.125803 4.806567 0.518846 ESP Fit Center 5278 is at 2.763726 5.030756 0.518846 ESP Fit Center 5279 is at 2.366619 5.184596 0.518846 ESP Fit Center 5280 is at 1.948006 5.262848 0.518846 ESP Fit Center 5281 is at 1.522142 5.262848 0.518846 ESP Fit Center 5282 is at 1.103529 5.184596 0.518846 ESP Fit Center 5283 is at 0.706422 5.030756 0.518846 ESP Fit Center 5284 is at 0.344345 4.806567 0.518846 ESP Fit Center 5285 is at 0.029627 4.519664 0.518846 ESP Fit Center 5286 is at 4.030638 3.800461 0.125197 ESP Fit Center 5287 is at 3.850678 4.186388 0.125197 ESP Fit Center 5288 is at 3.606435 4.535202 0.125197 ESP Fit Center 5289 is at 3.305333 4.836305 0.125197 ESP Fit Center 5290 is at 2.956518 5.080547 0.125197 ESP Fit Center 5291 is at 2.570591 5.260508 0.125197 ESP Fit Center 5292 is at 2.159277 5.370719 0.125197 ESP Fit Center 5293 is at 1.735074 5.407832 0.125197 ESP Fit Center 5294 is at 1.310871 5.370719 0.125197 ESP Fit Center 5295 is at 0.899557 5.260508 0.125197 ESP Fit Center 5296 is at 0.513630 5.080547 0.125197 ESP Fit Center 5297 is at 0.164815 4.836305 0.125197 ESP Fit Center 5298 is at 4.103010 3.801589 -0.285327 ESP Fit Center 5299 is at 3.927555 4.189737 -0.285327 ESP Fit Center 5300 is at 3.689027 4.542651 -0.285327 ESP Fit Center 5301 is at 3.394288 4.850177 -0.285327 ESP Fit Center 5302 is at 3.051816 5.103468 -0.285327 ESP Fit Center 5303 is at 2.671463 5.295238 -0.285327 ESP Fit Center 5304 is at 2.264172 5.419969 -0.285327 ESP Fit Center 5305 is at 1.841661 5.474074 -0.285327 ESP Fit Center 5306 is at 1.416082 5.455995 -0.285327 ESP Fit Center 5307 is at 0.999681 5.366254 -0.285327 ESP Fit Center 5308 is at 0.604435 5.207431 -0.285327 ESP Fit Center 5309 is at 0.241716 4.984096 -0.285327 ESP Fit Center 5310 is at 4.210343 3.389371 -0.701527 ESP Fit Center 5311 is at 4.103010 3.801589 -0.701527 ESP Fit Center 5312 is at 3.927555 4.189737 -0.701527 ESP Fit Center 5313 is at 3.689027 4.542651 -0.701527 ESP Fit Center 5314 is at 3.394288 4.850177 -0.701527 ESP Fit Center 5315 is at 3.051816 5.103468 -0.701527 ESP Fit Center 5316 is at 2.671463 5.295238 -0.701527 ESP Fit Center 5317 is at 2.264172 5.419969 -0.701527 ESP Fit Center 5318 is at 1.841661 5.474074 -0.701527 ESP Fit Center 5319 is at 1.416082 5.455995 -0.701527 ESP Fit Center 5320 is at 0.999681 5.366254 -0.701527 ESP Fit Center 5321 is at 0.604435 5.207431 -0.701527 ESP Fit Center 5322 is at 0.241716 4.984096 -0.701527 ESP Fit Center 5323 is at 4.140850 3.389147 -1.112050 ESP Fit Center 5324 is at 4.030638 3.800461 -1.112050 ESP Fit Center 5325 is at 3.850678 4.186388 -1.112050 ESP Fit Center 5326 is at 3.606435 4.535202 -1.112050 ESP Fit Center 5327 is at 3.305333 4.836305 -1.112050 ESP Fit Center 5328 is at 2.956518 5.080547 -1.112050 ESP Fit Center 5329 is at 2.570591 5.260508 -1.112050 ESP Fit Center 5330 is at 2.159277 5.370719 -1.112050 ESP Fit Center 5331 is at 1.735074 5.407832 -1.112050 ESP Fit Center 5332 is at 1.310871 5.370719 -1.112050 ESP Fit Center 5333 is at 0.899557 5.260508 -1.112050 ESP Fit Center 5334 is at 0.513630 5.080547 -1.112050 ESP Fit Center 5335 is at 4.042823 2.964944 -1.505699 ESP Fit Center 5336 is at 4.003529 3.388991 -1.505699 ESP Fit Center 5337 is at 3.886986 3.798599 -1.505699 ESP Fit Center 5338 is at 3.697162 4.179817 -1.505699 ESP Fit Center 5339 is at 3.440521 4.519664 -1.505699 ESP Fit Center 5340 is at 3.125803 4.806567 -1.505699 ESP Fit Center 5341 is at 2.763726 5.030756 -1.505699 ESP Fit Center 5342 is at 2.366619 5.184596 -1.505699 ESP Fit Center 5343 is at 1.948006 5.262848 -1.505699 ESP Fit Center 5344 is at 1.522142 5.262848 -1.505699 ESP Fit Center 5345 is at 1.103529 5.184596 -1.505699 ESP Fit Center 5346 is at 0.706422 5.030756 -1.505699 ESP Fit Center 5347 is at 3.844734 2.964944 -1.871736 ESP Fit Center 5348 is at 3.801549 3.389615 -1.871736 ESP Fit Center 5349 is at 3.673762 3.796900 -1.871736 ESP Fit Center 5350 is at 3.466605 4.170125 -1.871736 ESP Fit Center 5351 is at 3.188560 4.494010 -1.871736 ESP Fit Center 5352 is at 2.851008 4.755294 -1.871736 ESP Fit Center 5353 is at 2.467770 4.943281 -1.871736 ESP Fit Center 5354 is at 2.054535 5.050275 -1.871736 ESP Fit Center 5355 is at 1.628221 5.071895 -1.871736 ESP Fit Center 5356 is at 1.206282 5.007257 -1.871736 ESP Fit Center 5357 is at 0.805992 4.859006 -1.871736 ESP Fit Center 5358 is at 3.589098 2.964944 -2.200176 ESP Fit Center 5359 is at 3.539123 3.392511 -2.200176 ESP Fit Center 5360 is at 3.391891 3.797028 -2.200176 ESP Fit Center 5361 is at 3.155339 4.156687 -2.200176 ESP Fit Center 5362 is at 2.842221 4.452099 -2.200176 ESP Fit Center 5363 is at 2.469415 4.667339 -2.200176 ESP Fit Center 5364 is at 2.057022 4.790801 -2.200176 ESP Fit Center 5365 is at 1.627272 4.815831 -2.200176 ESP Fit Center 5366 is at 1.203334 4.741079 -2.200176 ESP Fit Center 5367 is at 0.808062 4.570576 -2.200176 ESP Fit Center 5368 is at 3.282890 2.964944 -2.482061 ESP Fit Center 5369 is at 3.225493 3.382539 -2.482061 ESP Fit Center 5370 is at 3.057558 3.769164 -2.482061 ESP Fit Center 5371 is at 2.791541 4.096143 -2.482061 ESP Fit Center 5372 is at 2.447170 4.339227 -2.482061 ESP Fit Center 5373 is at 2.049986 4.480386 -2.482061 ESP Fit Center 5374 is at 1.629447 4.509151 -2.482061 ESP Fit Center 5375 is at 1.216742 4.423390 -2.482061 ESP Fit Center 5376 is at 0.842479 4.229463 -2.482061 ESP Fit Center 5377 is at 3.225493 2.547348 -2.482061 ESP Fit Center 5378 is at 2.934461 2.964944 -2.709700 ESP Fit Center 5379 is at 2.862130 3.375158 -2.709700 ESP Fit Center 5380 is at 2.653858 3.735895 -2.709700 ESP Fit Center 5381 is at 2.334768 4.003644 -2.709700 ESP Fit Center 5382 is at 1.943345 4.146110 -2.709700 ESP Fit Center 5383 is at 1.526803 4.146110 -2.709700 ESP Fit Center 5384 is at 1.135380 4.003644 -2.709700 ESP Fit Center 5385 is at 0.816290 3.735895 -2.709700 ESP Fit Center 5386 is at 2.862130 2.554729 -2.709700 ESP Fit Center 5387 is at 2.553317 2.964944 -2.876886 ESP Fit Center 5388 is at 2.443693 3.374065 -2.876886 ESP Fit Center 5389 is at 2.144195 3.673563 -2.876886 ESP Fit Center 5390 is at 1.735074 3.783186 -2.876886 ESP Fit Center 5391 is at 1.325953 3.673563 -2.876886 ESP Fit Center 5392 is at 1.026455 3.374065 -2.876886 ESP Fit Center 5393 is at 0.916831 2.964944 -2.876886 ESP Fit Center 5394 is at 1.026455 2.555822 -2.876886 ESP Fit Center 5395 is at 2.443693 2.555822 -2.876886 ESP Fit Center 5396 is at 2.149852 2.964944 -2.979057 ESP Fit Center 5397 is at 1.942463 3.324152 -2.979057 ESP Fit Center 5398 is at 1.527685 3.324152 -2.979057 ESP Fit Center 5399 is at 1.320296 2.964944 -2.979057 ESP Fit Center 5400 is at 1.527685 2.605735 -2.979057 ESP Fit Center 5401 is at 1.942463 2.605735 -2.979057 ESP Fit Center 5402 is at 1.735074 2.964944 -3.013427 ESP Fit Center 5403 is at 1.923547 1.631443 4.089857 ESP Fit Center 5404 is at 2.338325 1.631443 4.055487 ESP Fit Center 5405 is at 2.130936 1.990652 4.055487 ESP Fit Center 5406 is at 1.716157 1.990652 4.055487 ESP Fit Center 5407 is at 1.508768 1.631443 4.055487 ESP Fit Center 5408 is at 1.716157 1.272234 4.055487 ESP Fit Center 5409 is at 2.130936 1.272234 4.055487 ESP Fit Center 5410 is at 2.741789 1.631443 3.953316 ESP Fit Center 5411 is at 2.632165 2.040564 3.953316 ESP Fit Center 5412 is at 2.332668 2.340062 3.953316 ESP Fit Center 5413 is at 1.923547 2.449686 3.953316 ESP Fit Center 5414 is at 1.514425 2.340062 3.953316 ESP Fit Center 5415 is at 1.214928 2.040564 3.953316 ESP Fit Center 5416 is at 1.105304 1.631443 3.953316 ESP Fit Center 5417 is at 1.214928 1.222322 3.953316 ESP Fit Center 5418 is at 1.514425 0.922824 3.953316 ESP Fit Center 5419 is at 1.923547 0.813200 3.953316 ESP Fit Center 5420 is at 2.332668 0.922824 3.953316 ESP Fit Center 5421 is at 2.632165 1.222322 3.953316 ESP Fit Center 5422 is at 3.122934 1.631443 3.786131 ESP Fit Center 5423 is at 3.050602 2.041658 3.786131 ESP Fit Center 5424 is at 2.842331 2.402394 3.786131 ESP Fit Center 5425 is at 2.523240 2.670143 3.786131 ESP Fit Center 5426 is at 2.131818 2.812609 3.786131 ESP Fit Center 5427 is at 1.715275 2.812609 3.786131 ESP Fit Center 5428 is at 1.323853 2.670143 3.786131 ESP Fit Center 5429 is at 1.004762 2.402394 3.786131 ESP Fit Center 5430 is at 0.796491 2.041658 3.786131 ESP Fit Center 5431 is at 0.724159 1.631443 3.786131 ESP Fit Center 5432 is at 0.796491 1.221228 3.786131 ESP Fit Center 5433 is at 1.004762 0.860492 3.786131 ESP Fit Center 5434 is at 1.323853 0.592743 3.786131 ESP Fit Center 5435 is at 1.715275 0.450277 3.786131 ESP Fit Center 5436 is at 2.131818 0.450277 3.786131 ESP Fit Center 5437 is at 2.523240 0.592743 3.786131 ESP Fit Center 5438 is at 2.842331 0.860492 3.786131 ESP Fit Center 5439 is at 3.050602 1.221228 3.786131 ESP Fit Center 5440 is at 3.471363 1.631443 3.558491 ESP Fit Center 5441 is at 3.413965 2.049039 3.558491 ESP Fit Center 5442 is at 3.246031 2.435663 3.558491 ESP Fit Center 5443 is at 2.980013 2.762643 3.558491 ESP Fit Center 5444 is at 2.635643 3.005726 3.558491 ESP Fit Center 5445 is at 2.238459 3.146885 3.558491 ESP Fit Center 5446 is at 1.817920 3.175651 3.558491 ESP Fit Center 5447 is at 1.405215 3.089890 3.558491 ESP Fit Center 5448 is at 1.030952 2.895962 3.558491 ESP Fit Center 5449 is at 0.722888 2.608251 3.558491 ESP Fit Center 5450 is at 0.503872 2.248095 3.558491 ESP Fit Center 5451 is at 0.390147 1.842204 3.558491 ESP Fit Center 5452 is at 0.390147 1.420682 3.558491 ESP Fit Center 5453 is at 0.503872 1.014791 3.558491 ESP Fit Center 5454 is at 0.722888 0.654635 3.558491 ESP Fit Center 5455 is at 1.030952 0.366924 3.558491 ESP Fit Center 5456 is at 1.405215 0.172996 3.558491 ESP Fit Center 5457 is at 3.413965 1.213847 3.558491 ESP Fit Center 5458 is at 3.777571 1.631443 3.276606 ESP Fit Center 5459 is at 3.727595 2.059010 3.276606 ESP Fit Center 5460 is at 3.580363 2.463528 3.276606 ESP Fit Center 5461 is at 3.343812 2.823187 3.276606 ESP Fit Center 5462 is at 3.030693 3.118599 3.276606 ESP Fit Center 5463 is at 2.657888 3.333838 3.276606 ESP Fit Center 5464 is at 2.245494 3.457300 3.276606 ESP Fit Center 5465 is at 1.815745 3.482331 3.276606 ESP Fit Center 5466 is at 1.391806 3.407579 3.276606 ESP Fit Center 5467 is at 0.996534 3.237075 3.276606 ESP Fit Center 5468 is at 0.651238 2.980011 3.276606 ESP Fit Center 5469 is at 0.374532 2.650246 3.276606 ESP Fit Center 5470 is at 0.181334 2.265557 3.276606 ESP Fit Center 5471 is at 0.082059 1.846682 3.276606 ESP Fit Center 5472 is at 0.082059 1.416204 3.276606 ESP Fit Center 5473 is at 0.181334 0.997329 3.276606 ESP Fit Center 5474 is at 0.996534 0.025811 3.276606 ESP Fit Center 5475 is at 4.033206 1.631443 2.948166 ESP Fit Center 5476 is at 3.990021 2.056114 2.948166 ESP Fit Center 5477 is at 3.862235 2.463400 2.948166 ESP Fit Center 5478 is at 3.655078 2.836624 2.948166 ESP Fit Center 5479 is at 3.377032 3.160509 2.948166 ESP Fit Center 5480 is at 3.039481 3.421793 2.948166 ESP Fit Center 5481 is at 2.656242 3.609781 2.948166 ESP Fit Center 5482 is at 2.243008 3.716775 2.948166 ESP Fit Center 5483 is at 1.816694 3.738395 2.948166 ESP Fit Center 5484 is at 1.394755 3.673756 2.948166 ESP Fit Center 5485 is at 0.994465 3.525505 2.948166 ESP Fit Center 5486 is at 0.632211 3.299711 2.948166 ESP Fit Center 5487 is at 0.322825 3.005617 2.948166 ESP Fit Center 5488 is at 0.078973 2.655265 2.948166 ESP Fit Center 5489 is at -0.089362 2.262997 2.948166 ESP Fit Center 5490 is at 4.231295 1.631443 2.582129 ESP Fit Center 5491 is at 4.192002 2.055491 2.582129 ESP Fit Center 5492 is at 4.075458 2.465098 2.582129 ESP Fit Center 5493 is at 3.885634 2.846316 2.582129 ESP Fit Center 5494 is at 3.628993 3.186163 2.582129 ESP Fit Center 5495 is at 3.314276 3.473066 2.582129 ESP Fit Center 5496 is at 2.952199 3.697255 2.582129 ESP Fit Center 5497 is at 2.555092 3.851095 2.582129 ESP Fit Center 5498 is at 2.136479 3.929347 2.582129 ESP Fit Center 5499 is at 1.710614 3.929347 2.582129 ESP Fit Center 5500 is at 1.292001 3.851095 2.582129 ESP Fit Center 5501 is at 0.894894 3.697255 2.582129 ESP Fit Center 5502 is at 0.532817 3.473066 2.582129 ESP Fit Center 5503 is at 0.218100 3.186163 2.582129 ESP Fit Center 5504 is at -0.038541 2.846316 2.582129 ESP Fit Center 5505 is at 4.366435 1.631443 2.188480 ESP Fit Center 5506 is at 4.329322 2.055646 2.188480 ESP Fit Center 5507 is at 4.219111 2.466960 2.188480 ESP Fit Center 5508 is at 4.039150 2.852887 2.188480 ESP Fit Center 5509 is at 3.794908 3.201702 2.188480 ESP Fit Center 5510 is at 3.493805 3.502804 2.188480 ESP Fit Center 5511 is at 3.144991 3.747047 2.188480 ESP Fit Center 5512 is at 2.759064 3.927007 2.188480 ESP Fit Center 5513 is at 2.347750 4.037219 2.188480 ESP Fit Center 5514 is at 4.434939 1.631443 1.777957 ESP Fit Center 5515 is at 4.398815 2.055870 1.777957 ESP Fit Center 5516 is at 4.291482 2.468088 1.777957 ESP Fit Center 5517 is at 4.116028 2.856237 1.777957 ESP Fit Center 5518 is at -0.663724 0.313214 3.487437 ESP Fit Center 5519 is at -0.241350 0.313214 3.454196 ESP Fit Center 5520 is at -0.452537 0.679000 3.454196 ESP Fit Center 5521 is at -0.874910 0.679000 3.454196 ESP Fit Center 5522 is at -1.086097 0.313214 3.454196 ESP Fit Center 5523 is at -0.874910 -0.052572 3.454196 ESP Fit Center 5524 is at 0.058841 0.730387 3.355290 ESP Fit Center 5525 is at -0.246551 1.035779 3.355290 ESP Fit Center 5526 is at -0.663724 1.147560 3.355290 ESP Fit Center 5527 is at -1.080896 1.035779 3.355290 ESP Fit Center 5528 is at -1.386288 0.730387 3.355290 ESP Fit Center 5529 is at -1.498069 0.313214 3.355290 ESP Fit Center 5530 is at -1.386288 -0.103959 3.355290 ESP Fit Center 5531 is at -1.080896 -0.409351 3.355290 ESP Fit Center 5532 is at -0.050836 1.374766 3.193155 ESP Fit Center 5533 is at -0.450870 1.520366 3.193155 ESP Fit Center 5534 is at -0.876577 1.520366 3.193155 ESP Fit Center 5535 is at -1.276611 1.374766 3.193155 ESP Fit Center 5536 is at -1.602721 1.101127 3.193155 ESP Fit Center 5537 is at -0.252972 1.846158 2.971783 ESP Fit Center 5538 is at -0.663724 1.900234 2.971783 ESP Fit Center 5539 is at -1.074475 1.846158 2.971783 ESP Fit Center 5540 is at -1.457234 1.687614 2.971783 ESP Fit Center 5541 is at -1.785916 1.435407 2.971783 ESP Fit Center 5542 is at -0.663724 2.222403 2.696625 ESP Fit Center 5543 is at -1.088558 2.174535 2.696625 ESP Fit Center 5544 is at -1.492089 2.033333 2.696625 ESP Fit Center 5545 is at -1.854083 1.805878 2.696625 ESP Fit Center 5546 is at -1.378153 2.377423 2.374457 ESP Fit Center 5547 is at -1.755896 2.204913 2.374457 ESP Fit Center 5548 is at -1.866582 2.396627 2.013211 ESP Fit Center 5549 is at -1.853996 0.324697 3.290462 ESP Fit Center 5550 is at -2.065182 0.793257 3.191556 ESP Fit Center 5551 is at -2.482355 0.681476 3.191556 ESP Fit Center 5552 is at -2.278036 1.166063 3.029421 ESP Fit Center 5553 is at -2.678070 1.020463 3.029421 ESP Fit Center 5554 is at -3.004180 0.746823 3.029421 ESP Fit Center 5555 is at -2.065182 1.545931 2.808049 ESP Fit Center 5556 is at -2.475933 1.491855 2.808049 ESP Fit Center 5557 is at -2.858692 1.333311 2.808049 ESP Fit Center 5558 is at -3.187375 1.081104 2.808049 ESP Fit Center 5559 is at -3.439582 0.752421 2.808049 ESP Fit Center 5560 is at -2.065182 1.868099 2.532892 ESP Fit Center 5561 is at -2.490017 1.820232 2.532892 ESP Fit Center 5562 is at -2.893548 1.679030 2.532892 ESP Fit Center 5563 is at -3.255542 1.451574 2.532892 ESP Fit Center 5564 is at -3.557846 1.149270 2.532892 ESP Fit Center 5565 is at -3.785302 0.787277 2.532892 ESP Fit Center 5566 is at -2.376047 2.121023 2.210724 ESP Fit Center 5567 is at -3.373062 1.548534 2.413557 ESP Fit Center 5568 is at -3.678453 1.243143 2.413557 ESP Fit Center 5569 is at -2.743035 2.033122 2.251422 ESP Fit Center 5570 is at -3.168742 2.033122 2.251422 ESP Fit Center 5571 is at -3.568776 1.887521 2.251422 ESP Fit Center 5572 is at -2.545138 2.358914 2.030050 ESP Fit Center 5573 is at -2.955889 2.412990 2.030050 ESP Fit Center 5574 is at -3.366640 2.358914 2.030050 ESP Fit Center 5575 is at -3.749399 2.200370 2.030050 ESP Fit Center 5576 is at -3.380723 2.687291 1.754892 ESP Fit Center 5577 is at -3.784254 2.546089 1.754892 ESP Fit Center 5578 is at -4.048062 2.717669 1.432724 ESP Fit Center 5579 is at -4.158747 2.909382 1.071478 ESP Fit Center 5580 is at -2.162379 -0.548430 -2.338642 ESP Fit Center 5581 is at -1.833696 -0.296223 -2.338642 ESP Fit Center 5582 is at -2.743035 -0.381182 -2.560014 ESP Fit Center 5583 is at -2.343002 -0.235582 -2.560014 ESP Fit Center 5584 is at -3.373062 0.103405 -2.722148 ESP Fit Center 5585 is at -2.955889 -0.008376 -2.722148 ESP Fit Center 5586 is at -2.424753 2.741167 1.824093 ESP Fit Center 5587 is at -2.211900 3.113973 1.661958 ESP Fit Center 5588 is at -2.637607 3.113973 1.661958 ESP Fit Center 5589 is at -3.037640 2.968372 1.661958 ESP Fit Center 5590 is at -2.424753 3.493841 1.440586 ESP Fit Center 5591 is at -2.835504 3.439765 1.440586 ESP Fit Center 5592 is at -3.218263 3.281221 1.440586 ESP Fit Center 5593 is at -3.546946 3.029013 1.440586 ESP Fit Center 5594 is at -2.424753 3.816009 1.165428 ESP Fit Center 5595 is at -2.849587 3.768142 1.165428 ESP Fit Center 5596 is at -3.253119 3.626940 1.165428 ESP Fit Center 5597 is at -3.615112 3.399484 1.165428 ESP Fit Center 5598 is at -3.917417 3.097180 1.165428 ESP Fit Center 5599 is at -2.320818 4.088692 0.843260 ESP Fit Center 5600 is at -2.735618 4.068933 0.843260 ESP Fit Center 5601 is at -3.139183 3.971029 0.843260 ESP Fit Center 5602 is at -3.516926 3.798520 0.843260 ESP Fit Center 5603 is at -3.855195 3.557639 0.843260 ESP Fit Center 5604 is at -4.141765 3.257094 0.843260 ESP Fit Center 5605 is at -2.424753 4.312538 0.482014 ESP Fit Center 5606 is at -2.842502 4.275990 0.482014 ESP Fit Center 5607 is at -3.247557 4.167456 0.482014 ESP Fit Center 5608 is at -3.627612 3.990233 0.482014 ESP Fit Center 5609 is at -3.971119 3.749707 0.482014 ESP Fit Center 5610 is at -4.267640 3.453186 0.482014 ESP Fit Center 5611 is at -4.508166 3.109680 0.482014 ESP Fit Center 5612 is at -2.636805 4.465903 0.090586 ESP Fit Center 5613 is at 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Center 5723 is at -0.236585 -1.488385 3.190627 ESP Fit Center 5724 is at 0.180182 -1.488385 3.190627 ESP Fit Center 5725 is at -3.541248 4.298567 -0.127950 ESP Fit Center 5726 is at -3.924143 4.133402 -0.127950 ESP Fit Center 5727 is at -4.258629 3.884387 -0.127950 ESP Fit Center 5728 is at -4.526671 3.564947 -0.127950 ESP Fit Center 5729 is at -3.234751 4.562690 -0.501386 ESP Fit Center 5730 is at -3.642824 4.475952 -0.501386 ESP Fit Center 5731 is at -4.023946 4.306265 -0.501386 ESP Fit Center 5732 is at -4.361460 4.061047 -0.501386 ESP Fit Center 5733 is at -4.640614 3.751015 -0.501386 ESP Fit Center 5734 is at -4.849209 3.389718 -0.501386 ESP Fit Center 5735 is at -2.612858 4.655833 -0.906587 ESP Fit Center 5736 is at -3.026156 4.696539 -0.906587 ESP Fit Center 5737 is at -3.439454 4.655833 -0.906587 ESP Fit Center 5738 is at -3.836870 4.535278 -0.906587 ESP Fit Center 5739 is at -4.203130 4.339508 -0.906587 ESP Fit Center 5740 is at -4.524159 4.076046 -0.906587 ESP Fit Center 5741 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ESP Fit Center 5814 is at -3.236854 2.942982 -3.446478 ESP Fit Center 5815 is at -3.447551 2.578043 -3.446478 ESP Fit Center 5816 is at -3.236854 2.213104 -3.446478 ESP Fit Center 5817 is at -2.815459 2.213104 -3.446478 ESP Fit Center 5818 is at -3.026156 2.578043 -3.487982 ESP Fit Center 5819 is at -0.280004 4.794347 0.072387 ESP Fit Center 5820 is at -0.696298 4.818593 0.072387 ESP Fit Center 5821 is at 0.024797 4.923567 -0.301049 ESP Fit Center 5822 is at -0.383276 5.010305 -0.301049 ESP Fit Center 5823 is at -0.800466 5.010305 -0.301049 ESP Fit Center 5824 is at -1.208539 4.923567 -0.301049 ESP Fit Center 5825 is at 0.218842 4.982893 -0.706250 ESP Fit Center 5826 is at -0.178573 5.103447 -0.706250 ESP Fit Center 5827 is at -0.591871 5.144154 -0.706250 ESP Fit Center 5828 is at -1.005169 5.103447 -0.706250 ESP Fit Center 5829 is at -1.402585 4.982893 -0.706250 ESP Fit Center 5830 is at -1.768845 4.787123 -0.706250 ESP Fit Center 5831 is at 0.305425 4.990462 -1.127645 ESP Fit Center 5832 is at -0.082632 5.124770 -1.127645 ESP Fit Center 5833 is at -0.489094 5.183211 -1.127645 ESP Fit Center 5834 is at -0.899271 5.163672 -1.127645 ESP Fit Center 5835 is at -1.298338 5.066859 -1.127645 ESP Fit Center 5836 is at -1.671871 4.896272 -1.127645 ESP Fit Center 5837 is at -2.006371 4.658076 -1.127645 ESP Fit Center 5838 is at 0.218842 4.982893 -1.549040 ESP Fit Center 5839 is at -0.178573 5.103447 -1.549040 ESP Fit Center 5840 is at -0.591871 5.144154 -1.549040 ESP Fit Center 5841 is at -1.005169 5.103447 -1.549040 ESP Fit Center 5842 is at -1.402585 4.982893 -1.549040 ESP Fit Center 5843 is at -1.768845 4.787123 -1.549040 ESP Fit Center 5844 is at -2.089874 4.523660 -1.549040 ESP Fit Center 5845 is at 0.405919 4.753880 -1.954241 ESP Fit Center 5846 is at 0.024797 4.923567 -1.954241 ESP Fit Center 5847 is at -0.383276 5.010305 -1.954241 ESP Fit Center 5848 is at -0.800466 5.010305 -1.954241 ESP Fit Center 5849 is at -1.208539 4.923567 -1.954241 ESP Fit Center 5850 is at 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3.436092 -2.923619 ESP Fit Center 5869 is at 0.327406 3.797023 -2.923619 ESP Fit Center 5870 is at 0.008144 4.064915 -2.923619 ESP Fit Center 5871 is at -0.383488 4.207458 -2.923619 ESP Fit Center 5872 is at -0.800255 4.207458 -2.923619 ESP Fit Center 5873 is at -1.191887 4.064915 -2.923619 ESP Fit Center 5874 is at -1.511149 3.797023 -2.923619 ESP Fit Center 5875 is at -1.719532 3.436092 -2.923619 ESP Fit Center 5876 is at 0.535790 2.615222 -2.923619 ESP Fit Center 5877 is at 0.234725 3.025657 -3.123225 ESP Fit Center 5878 is at 0.123982 3.438955 -3.123225 ESP Fit Center 5879 is at -0.178573 3.741511 -3.123225 ESP Fit Center 5880 is at -0.591871 3.852254 -3.123225 ESP Fit Center 5881 is at -1.005169 3.741511 -3.123225 ESP Fit Center 5882 is at -1.307725 3.438955 -3.123225 ESP Fit Center 5883 is at 0.123982 2.612359 -3.123225 ESP Fit Center 5884 is at -0.170476 3.025657 -3.246141 ESP Fit Center 5885 is at -0.381174 3.390596 -3.246141 ESP Fit Center 5886 is at -0.802569 3.390596 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Fit Center 5905 is at -7.042604 0.849932 -0.636382 ESP Fit Center 5906 is at -7.075436 0.432759 -0.636382 ESP Fit Center 5907 is at -3.574332 0.432759 -2.781862 ESP Fit Center 5908 is at -3.686113 0.015586 -2.781862 ESP Fit Center 5909 is at -6.411732 -0.657019 1.647496 ESP Fit Center 5910 is at -5.374485 -3.618092 -0.684065 ESP Fit Center 5911 is at -4.967584 -3.715780 -0.684065 ESP Fit Center 5912 is at -5.581906 -3.433425 -1.096038 ESP Fit Center 5913 is at -5.180782 -3.571131 -1.096038 ESP Fit Center 5914 is at -4.762463 -3.640936 -1.096038 ESP Fit Center 5915 is at -5.753270 -3.165266 -1.487466 ESP Fit Center 5916 is at -5.373215 -3.342489 -1.487466 ESP Fit Center 5917 is at -4.968159 -3.451023 -1.487466 ESP Fit Center 5918 is at -6.646276 -0.466452 -1.848712 ESP Fit Center 5919 is at -5.642584 -2.973553 -1.848712 ESP Fit Center 5920 is at -6.411732 -0.657019 -2.170880 ESP Fit Center 5921 is at -6.459599 -1.081854 -2.170880 ESP Fit Center 5922 is at -6.043075 -2.272213 -2.170880 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Center 6142 is at -6.070929 1.812343 -2.619022 ESP Fit Center 6143 is at -6.287050 1.456949 -2.619022 ESP Fit Center 6144 is at -6.399271 1.056425 -2.619022 ESP Fit Center 6145 is at -6.399271 0.640477 -2.619022 ESP Fit Center 6146 is at -6.287050 0.239953 -2.619022 ESP Fit Center 6147 is at -6.070929 -0.115442 -2.619022 ESP Fit Center 6148 is at -5.766939 -0.399349 -2.619022 ESP Fit Center 6149 is at -3.686115 0.848451 -2.887646 ESP Fit Center 6150 is at -4.677763 2.030251 -2.887646 ESP Fit Center 6151 is at -5.094530 2.030251 -2.887646 ESP Fit Center 6152 is at -5.486162 1.887709 -2.887646 ESP Fit Center 6153 is at -5.805424 1.619816 -2.887646 ESP Fit Center 6154 is at -6.013807 1.258886 -2.887646 ESP Fit Center 6155 is at -6.086178 0.848451 -2.887646 ESP Fit Center 6156 is at -6.013807 0.438016 -2.887646 ESP Fit Center 6157 is at -5.805424 0.077085 -2.887646 ESP Fit Center 6158 is at -5.486162 -0.190807 -2.887646 ESP Fit Center 6159 is at -5.094530 -0.333350 -2.887646 ESP Fit Center 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6754 is at -0.993282 -4.420959 -2.904314 ESP Fit Center 6755 is at -1.944228 -0.412266 -3.308407 ESP Fit Center 6756 is at -2.240101 -0.722569 -3.308407 ESP Fit Center 6757 is at -2.471902 -1.083259 -3.308407 ESP Fit Center 6758 is at -2.631253 -1.481299 -3.308407 ESP Fit Center 6759 is at -2.712395 -1.902303 -3.308407 ESP Fit Center 6760 is at -2.712395 -2.331056 -3.308407 ESP Fit Center 6761 is at -2.631253 -2.752061 -3.308407 ESP Fit Center 6762 is at -2.471902 -3.150101 -3.308407 ESP Fit Center 6763 is at -2.240101 -3.510790 -3.308407 ESP Fit Center 6764 is at -1.944228 -3.821093 -3.308407 ESP Fit Center 6765 is at -1.594976 -4.069794 -3.308407 ESP Fit Center 6766 is at -1.204969 -4.247904 -3.308407 ESP Fit Center 6767 is at -0.788302 -4.348987 -3.308407 ESP Fit Center 6768 is at -2.044394 -0.762827 -3.687559 ESP Fit Center 6769 is at -2.284640 -1.107999 -3.687559 ESP Fit Center 6770 is at -2.450486 -1.494465 -3.687559 ESP Fit Center 6771 is at -2.535142 -1.906405 -3.687559 ESP Fit Center 6772 is at -2.535142 -2.326954 -3.687559 ESP Fit Center 6773 is at -2.450486 -2.738894 -3.687559 ESP Fit Center 6774 is at -2.284640 -3.125361 -3.687559 ESP Fit Center 6775 is at -2.044394 -3.470532 -3.687559 ESP Fit Center 6776 is at -1.739583 -3.760276 -3.687559 ESP Fit Center 6777 is at -1.382687 -3.982731 -3.687559 ESP Fit Center 6778 is at -0.988316 -4.128790 -3.687559 ESP Fit Center 6779 is at -1.729005 -0.779398 -4.030249 ESP Fit Center 6780 is at -2.003395 -1.106404 -4.030249 ESP Fit Center 6781 is at -2.194976 -1.487873 -4.030249 ESP Fit Center 6782 is at -2.293420 -1.903242 -4.030249 ESP Fit Center 6783 is at -2.293420 -2.330117 -4.030249 ESP Fit Center 6784 is at -2.194976 -2.745486 -4.030249 ESP Fit Center 6785 is at -2.003395 -3.126956 -4.030249 ESP Fit Center 6786 is at -1.729005 -3.453961 -4.030249 ESP Fit Center 6787 is at -1.386598 -3.708873 -4.030249 ESP Fit Center 6788 is at -0.994635 -3.877950 -4.030249 ESP Fit Center 6789 is at -1.664027 -1.143107 -4.326065 ESP Fit Center 6790 is at -1.882318 -1.502070 -4.326065 ESP Fit Center 6791 is at -1.995666 -1.906617 -4.326065 ESP Fit Center 6792 is at -1.995666 -2.326743 -4.326065 ESP Fit Center 6793 is at -1.882318 -2.731289 -4.326065 ESP Fit Center 6794 is at -1.664027 -3.090253 -4.326065 ESP Fit Center 6795 is at -1.356984 -3.377011 -4.326065 ESP Fit Center 6796 is at -0.983960 -3.570296 -4.326065 ESP Fit Center 6797 is at -1.594976 -1.706256 -4.566020 ESP Fit Center 6798 is at -1.667345 -2.116680 -4.566020 ESP Fit Center 6799 is at -1.594976 -2.527104 -4.566020 ESP Fit Center 6800 is at -1.386598 -2.888025 -4.566020 ESP Fit Center 6801 is at -1.067345 -3.155910 -4.566020 ESP Fit Center 6802 is at -1.288193 -2.116680 -4.742821 ESP Fit Center 6803 is at -1.178220 -2.527104 -4.742821 ESP Fit Center 6804 is at 1.126643 -4.661011 -1.431361 ESP Fit Center 6805 is at 1.546653 -4.639711 -1.431361 ESP Fit Center 6806 is at 1.953776 -4.534299 -1.431361 ESP Fit Center 6807 is at 0.910959 -4.817525 -1.810513 ESP Fit Center 6808 is at 1.339226 -4.837926 -1.810513 ESP Fit Center 6809 is at 1.763614 -4.776908 -1.810513 ESP Fit Center 6810 is at 2.168786 -4.636676 -1.810513 ESP Fit Center 6811 is at 2.540096 -4.422300 -1.810513 ESP Fit Center 6812 is at 0.705979 -4.889498 -2.214606 ESP Fit Center 6813 is at 1.125876 -4.946376 -2.214606 ESP Fit Center 6814 is at 1.549181 -4.927366 -2.214606 ESP Fit Center 6815 is at 1.962289 -4.833077 -2.214606 ESP Fit Center 6816 is at 2.351923 -4.666539 -2.214606 ESP Fit Center 6817 is at 2.705558 -4.433107 -2.214606 ESP Fit Center 6818 is at 0.411067 -4.840480 -2.631361 ESP Fit Center 6819 is at 0.815160 -4.948756 -2.631361 ESP Fit Center 6820 is at 1.231916 -4.985218 -2.631361 ESP Fit Center 6821 is at 1.648671 -4.948756 -2.631361 ESP Fit Center 6822 is at 2.052764 -4.840480 -2.631361 ESP Fit Center 6823 is at 2.431916 -4.663679 -2.631361 ESP Fit Center 6824 is at 2.774606 -4.423724 -2.631361 ESP Fit Center 6825 is at 0.302986 -4.758557 -3.048117 ESP Fit Center 6826 is at 0.705979 -4.889498 -3.048117 ESP Fit Center 6827 is at 1.125876 -4.946376 -3.048117 ESP Fit Center 6828 is at 1.549181 -4.927366 -3.048117 ESP Fit Center 6829 is at 1.962289 -4.833077 -3.048117 ESP Fit Center 6830 is at 2.351923 -4.666539 -3.048117 ESP Fit Center 6831 is at 2.705558 -4.433107 -3.048117 ESP Fit Center 6832 is at 3.011829 -4.140281 -3.048117 ESP Fit Center 6833 is at 0.494292 -4.716442 -3.452210 ESP Fit Center 6834 is at 0.910959 -4.817525 -3.452210 ESP Fit Center 6835 is at 1.339226 -4.837926 -3.452210 ESP Fit Center 6836 is at 1.763614 -4.776908 -3.452210 ESP Fit Center 6837 is at 2.168786 -4.636676 -3.452210 ESP Fit Center 6838 is at 2.540096 -4.422300 -3.452210 ESP Fit Center 6839 is at 2.864126 -4.141527 -3.452210 ESP Fit Center 6840 is at 3.129163 -3.804505 -3.452210 ESP Fit Center 6841 is at 3.325629 -3.423414 -3.452210 ESP Fit Center 6842 is at 3.310377 -2.585218 -3.831361 ESP Fit Center 6843 is at 0.316574 -4.451269 -3.831361 ESP Fit Center 6844 is at 0.710944 -4.597328 -3.831361 ESP Fit Center 6845 is at 1.126643 -4.661011 -3.831361 ESP Fit Center 6846 is at 1.546653 -4.639711 -3.831361 ESP Fit Center 6847 is at 1.953776 -4.534299 -3.831361 ESP Fit Center 6848 is at 2.331347 -4.349092 -3.831361 ESP Fit Center 6849 is at 2.663907 -4.091671 -3.831361 ESP Fit Center 6850 is at 2.937841 -3.772576 -3.831361 ESP Fit Center 6851 is at 3.141934 -3.404871 -3.831361 ESP Fit Center 6852 is at 3.267831 -3.003609 -3.831361 ESP Fit Center 6853 is at 3.070422 -2.585218 -4.174052 ESP Fit Center 6854 is at 3.020865 -2.161229 -4.174052 ESP Fit Center 6855 is at 0.312662 -4.177411 -4.174052 ESP Fit Center 6856 is at 0.704626 -4.346488 -4.174052 ESP Fit Center 6857 is at 1.125016 -4.420614 -4.174052 ESP Fit Center 6858 is at 1.551169 -4.395793 -4.174052 ESP Fit Center 6859 is at 1.960111 -4.273364 -4.174052 ESP Fit Center 6860 is at 2.329796 -4.059927 -4.174052 ESP Fit Center 6861 is at 2.640294 -3.766987 -4.174052 ESP Fit Center 6862 is at 2.874865 -3.410338 -4.174052 ESP Fit Center 6863 is at 3.020865 -3.009207 -4.174052 ESP Fit Center 6864 is at 2.774606 -2.585218 -4.469868 ESP Fit Center 6865 is at 2.717399 -2.169005 -4.469868 ESP Fit Center 6866 is at 0.715300 -4.038834 -4.469868 ESP Fit Center 6867 is at 1.126639 -4.124312 -4.469868 ESP Fit Center 6868 is at 1.545785 -4.095641 -4.469868 ESP Fit Center 6869 is at 1.941654 -3.954950 -4.469868 ESP Fit Center 6870 is at 2.284884 -3.712671 -4.469868 ESP Fit Center 6871 is at 2.550020 -3.386775 -4.469868 ESP Fit Center 6872 is at 2.717399 -3.001431 -4.469868 ESP Fit Center 6873 is at 2.431916 -2.585218 -4.709822 ESP Fit Center 6874 is at 2.359547 -2.174794 -4.709822 ESP Fit Center 6875 is at 1.023538 -3.766987 -4.709822 ESP Fit Center 6876 is at 1.440294 -3.766987 -4.709822 ESP Fit Center 6877 is at 1.831916 -3.624448 -4.709822 ESP Fit Center 6878 is at 2.151169 -3.356563 -4.709822 ESP Fit Center 6879 is at 2.359547 -2.995642 -4.709822 ESP Fit Center 6880 is at 2.052764 -2.585218 -4.886624 ESP Fit Center 6881 is at 1.231916 -3.406066 -4.886624 ESP Fit Center 6882 is at 1.642340 -3.296093 -4.886624 ESP Fit Center 6883 is at 1.942791 -2.995642 -4.886624 ESP Fit Center 6884 is at 1.440294 -2.946139 -4.994900 ESP Fit Center 6885 is at 1.066029 1.425047 -3.361730 ESP Fit Center 6886 is at 0.642724 1.444057 -3.361730 ESP Fit Center 6887 is at 0.222827 1.387178 -3.361730 ESP Fit Center 6888 is at -0.180166 1.256238 -3.361730 ESP Fit Center 6889 is at -0.884590 0.791252 -3.361730 ESP Fit Center 6890 is at -1.163380 0.472152 -3.361730 ESP Fit Center 6891 is at 2.380973 0.639208 -3.765822 ESP Fit Center 6892 is at 2.056944 0.919981 -3.765822 ESP Fit Center 6893 is at 1.685633 1.134357 -3.765822 ESP Fit Center 6894 is at 1.280462 1.274589 -3.765822 ESP Fit Center 6895 is at 0.856073 1.335606 -3.765822 ESP Fit Center 6896 is at 0.427806 1.315206 -3.765822 ESP Fit Center 6897 is at 0.011139 1.214123 -3.765822 ESP Fit Center 6898 is at -0.378868 1.036013 -3.765822 ESP Fit Center 6899 is at -0.728119 0.787312 -3.765822 ESP Fit Center 6900 is at -1.023993 0.477009 -3.765822 ESP Fit Center 6901 is at 2.827224 -0.917101 -4.144974 ESP Fit Center 6902 is at 2.784678 -0.498710 -4.144974 ESP Fit Center 6903 is at 2.658781 -0.097448 -4.144974 ESP Fit Center 6904 is at 2.454688 0.270257 -4.144974 ESP Fit Center 6905 is at 2.180754 0.589352 -4.144974 ESP Fit Center 6906 is at 1.848194 0.846773 -4.144974 ESP Fit Center 6907 is at 1.470624 1.031980 -4.144974 ESP Fit Center 6908 is at 1.063500 1.137391 -4.144974 ESP Fit Center 6909 is at 0.643491 1.158692 -4.144974 ESP Fit Center 6910 is at 0.227792 1.095009 -4.144974 ESP Fit Center 6911 is at -0.166579 0.948950 -4.144974 ESP Fit Center 6912 is at -0.523475 0.726495 -4.144974 ESP Fit Center 6913 is at -0.828286 0.436751 -4.144974 ESP Fit Center 6914 is at -1.068532 0.091580 -4.144974 ESP Fit Center 6915 is at 2.587270 -0.917101 -4.487664 ESP Fit Center 6916 is at 2.537713 -0.493113 -4.487664 ESP Fit Center 6917 is at 2.391713 -0.091981 -4.487664 ESP Fit Center 6918 is at 2.157141 0.264668 -4.487664 ESP Fit Center 6919 is at 1.846643 0.557607 -4.487664 ESP Fit Center 6920 is at 1.476959 0.771045 -4.487664 ESP Fit Center 6921 is at 1.068017 0.893474 -4.487664 ESP Fit Center 6922 is at 0.641864 0.918295 -4.487664 ESP Fit Center 6923 is at 0.221474 0.844169 -4.487664 ESP Fit Center 6924 is at -0.170490 0.675092 -4.487664 ESP Fit Center 6925 is at -0.512896 0.420180 -4.487664 ESP Fit Center 6926 is at -0.787287 0.093174 -4.487664 ESP Fit Center 6927 is at -0.978868 -0.288295 -4.487664 ESP Fit Center 6928 is at 2.291454 -0.917101 -4.783481 ESP Fit Center 6929 is at 2.234246 -0.500889 -4.783481 ESP Fit Center 6930 is at 2.066868 -0.115544 -4.783481 ESP Fit Center 6931 is at 1.801731 0.210352 -4.783481 ESP Fit Center 6932 is at 1.458501 0.452630 -4.783481 ESP Fit Center 6933 is at 1.062633 0.593322 -4.783481 ESP Fit Center 6934 is at 0.643486 0.621992 -4.783481 ESP Fit Center 6935 is at 0.232148 0.536515 -4.783481 ESP Fit Center 6936 is at -0.140876 0.343230 -4.783481 ESP Fit Center 6937 is at -0.447919 0.056472 -4.783481 ESP Fit Center 6938 is at -0.666210 -0.302492 -4.783481 ESP Fit Center 6939 is at 1.948763 -0.917101 -5.023435 ESP Fit Center 6940 is at 1.876395 -0.506677 -5.023435 ESP Fit Center 6941 is at 1.668017 -0.145756 -5.023435 ESP Fit Center 6942 is at 1.348763 0.122129 -5.023435 ESP Fit Center 6943 is at 0.957141 0.264668 -5.023435 ESP Fit Center 6944 is at 0.540386 0.264668 -5.023435 ESP Fit Center 6945 is at 0.148763 0.122129 -5.023435 ESP Fit Center 6946 is at -0.170490 -0.145756 -5.023435 ESP Fit Center 6947 is at -0.378868 -0.506677 -5.023435 ESP Fit Center 6948 is at 1.876395 -1.327526 -5.023435 ESP Fit Center 6949 is at 1.569612 -0.917101 -5.200236 ESP Fit Center 6950 is at 1.459639 -0.506677 -5.200236 ESP Fit Center 6951 is at 1.159188 -0.206226 -5.200236 ESP Fit Center 6952 is at 0.748763 -0.096253 -5.200236 ESP Fit Center 6953 is at 0.338339 -0.206226 -5.200236 ESP Fit Center 6954 is at 0.037888 -0.506677 -5.200236 ESP Fit Center 6955 is at -0.072085 -0.917101 -5.200236 ESP Fit Center 6956 is at 1.459639 -1.327526 -5.200236 ESP Fit Center 6957 is at 1.165519 -0.917101 -5.308513 ESP Fit Center 6958 is at 0.957141 -0.556180 -5.308513 ESP Fit Center 6959 is at 0.540386 -0.556180 -5.308513 ESP Fit Center 6960 is at 0.332008 -0.917101 -5.308513 ESP Fit Center 6961 is at 0.540386 -1.278022 -5.308513 ESP Fit Center 6962 is at 0.957141 -1.278022 -5.308513 ESP Fit Center 6963 is at 0.748763 -0.917101 -5.344974 ESP Fit Center 6964 is at -0.386195 -3.663351 0.438820 ESP Fit Center 6965 is at -0.004566 -3.816702 0.438820 ESP Fit Center 6966 is at -0.826540 -3.606781 0.061775 ESP Fit Center 6967 is at -0.477811 -3.820482 0.061775 ESP Fit Center 6968 is at -0.099945 -3.976999 0.061775 ESP Fit Center 6969 is at 0.297753 -4.072478 0.061775 ESP Fit Center 6970 is at -1.110714 -3.536061 -0.338121 ESP Fit Center 6971 is at -0.778339 -3.789420 -0.338121 ESP Fit Center 6972 is at -0.411184 -3.989072 -0.338121 ESP Fit Center 6973 is at -0.017855 -4.130339 -0.338121 ESP Fit Center 6974 is at 0.392429 -4.209909 -0.338121 ESP Fit Center 6975 is at 0.075109 -3.586880 0.962071 ESP Fit Center 6976 is at 0.410946 -3.830880 0.962071 ESP Fit Center 6977 is at 0.774717 -4.030865 0.962071 ESP Fit Center 6978 is at 1.160684 -4.183680 0.962071 ESP Fit Center 6979 is at 1.562760 -4.286915 0.962071 ESP Fit Center 6980 is at 1.974605 -4.338943 0.962071 ESP Fit Center 6981 is at 2.389722 -4.338943 0.962071 ESP Fit Center 6982 is at 2.801567 -4.286915 0.962071 ESP Fit Center 6983 is at 5.605780 -0.624186 0.568676 ESP Fit Center 6984 is at 5.530711 -0.214545 0.568676 ESP Fit Center 6985 is at 5.406812 0.183060 0.568676 ESP Fit Center 6986 is at 5.235891 0.562832 0.568676 ESP Fit Center 6987 is at 0.223043 -3.878164 0.568676 ESP Fit Center 6988 is at 0.579444 -4.093615 0.568676 ESP Fit Center 6989 is at 0.959216 -4.264537 0.568676 ESP Fit Center 6990 is at 1.356821 -4.388436 0.568676 ESP Fit Center 6991 is at 1.766461 -4.463505 0.568676 ESP Fit Center 6992 is at 2.182164 -4.488650 0.568676 ESP Fit Center 6993 is at 2.597866 -4.463505 0.568676 ESP Fit Center 6994 is at 3.007506 -4.388436 0.568676 ESP Fit Center 6995 is at 3.405111 -4.264537 0.568676 ESP Fit Center 6996 is at 5.727471 -1.039888 0.161318 ESP Fit Center 6997 is at 5.703499 -0.628303 0.161318 ESP Fit Center 6998 is at 5.631907 -0.222284 0.161318 ESP Fit Center 6999 is at 5.513663 0.172679 0.161318 ESP Fit Center 7000 is at 5.350366 0.551243 0.161318 ESP Fit Center 7001 is at 5.144225 0.908290 0.161318 ESP Fit Center 7002 is at 0.409510 -4.110215 0.161318 ESP Fit Center 7003 is at 0.777939 -4.295247 0.161318 ESP Fit Center 7004 is at 1.165358 -4.436256 0.161318 ESP Fit Center 7005 is at 1.566527 -4.531335 0.161318 ESP Fit Center 7006 is at 1.976022 -4.579198 0.161318 ESP Fit Center 7007 is at 2.388305 -4.579198 0.161318 ESP Fit Center 7008 is at 2.797800 -4.531335 0.161318 ESP Fit Center 7009 is at 3.198969 -4.436256 0.161318 ESP Fit Center 7010 is at 3.586388 -4.295247 0.161318 ESP Fit Center 7011 is at 5.751772 -0.622661 -0.254494 ESP Fit Center 7012 is at 5.679199 -0.211076 -0.254494 ESP Fit Center 7013 is at 5.559334 0.189301 -0.254494 ESP Fit Center 7014 is at 5.393798 0.573055 -0.254494 ESP Fit Center 7015 is at 5.184831 0.934997 -0.254494 ESP Fit Center 7016 is at 0.758689 -4.339874 -0.254494 ESP Fit Center 7017 is at 1.151419 -4.482816 -0.254494 ESP Fit Center 7018 is at 1.558088 -4.579198 -0.254494 ESP Fit Center 7019 is at 1.973196 -4.627717 -0.254494 ESP Fit Center 7020 is at 2.391131 -4.627717 -0.254494 ESP Fit Center 7021 is at 2.806239 -4.579198 -0.254494 ESP Fit Center 7022 is at 3.212908 -4.482816 -0.254494 ESP Fit Center 7023 is at 5.751772 -0.622661 -0.673137 ESP Fit Center 7024 is at 5.679199 -0.211076 -0.673137 ESP Fit Center 7025 is at 5.559334 0.189301 -0.673137 ESP Fit Center 7026 is at 5.393798 0.573055 -0.673137 ESP Fit Center 7027 is at 0.758689 -4.339874 -0.673137 ESP Fit Center 7028 is at 1.151419 -4.482816 -0.673137 ESP Fit Center 7029 is at 1.558088 -4.579198 -0.673137 ESP Fit Center 7030 is at 1.973196 -4.627717 -0.673137 ESP Fit Center 7031 is at 2.391131 -4.627717 -0.673137 ESP Fit Center 7032 is at 2.806239 -4.579198 -0.673137 ESP Fit Center 7033 is at 5.631907 -0.222284 -1.088949 ESP Fit Center 7034 is at 5.513663 0.172679 -1.088949 ESP Fit Center 7035 is at 5.350366 0.551243 -1.088949 ESP Fit Center 7036 is at 1.566527 -4.531335 -1.088949 ESP Fit Center 7037 is at 1.976022 -4.579198 -1.088949 ESP Fit Center 7038 is at 2.388305 -4.579198 -1.088949 ESP Fit Center 7039 is at 5.530711 -0.214545 -1.496307 ESP Fit Center 7040 is at 5.406812 0.183060 -1.496307 ESP Fit Center 7041 is at 5.235891 0.562832 -1.496307 ESP Fit Center 7042 is at 2.182164 -4.488650 -1.496307 ESP Fit Center 7043 is at 5.255612 0.176976 -1.889703 ESP Fit Center 7044 is at 5.078864 0.552586 -1.889703 ESP Fit Center 7045 is at 5.052466 0.177225 -2.263816 ESP Fit Center 7046 is at 4.864630 0.548939 -2.263816 ESP Fit Center 7047 is at 4.808856 0.159682 -2.613587 ESP Fit Center 7048 is at 4.611404 0.521290 -2.613587 ESP Fit Center 7049 is at 4.672548 -0.230713 -2.934286 ESP Fit Center 7050 is at 4.515304 0.148906 -2.934286 ESP Fit Center 7051 is at 4.300611 0.499254 -2.934286 ESP Fit Center 7052 is at 4.348644 -0.226794 -3.221576 ESP Fit Center 7053 is at 4.168644 0.146979 -3.221576 ESP Fit Center 7054 is at 3.924798 0.482605 -3.221576 ESP Fit Center 7055 is at 3.989369 -0.235269 -3.471572 ESP Fit Center 7056 is at 3.782587 0.122888 -3.471572 ESP Fit Center 7057 is at 3.505859 0.430225 -3.471572 ESP Fit Center 7058 is at 3.742788 -0.621720 -3.680893 ESP Fit Center 7059 is at 3.581381 -0.232050 -3.680893 ESP Fit Center 7060 is at 3.324620 0.102568 -3.680893 ESP Fit Center 7061 is at 2.990002 0.359329 -3.680893 ESP Fit Center 7062 is at 2.600332 0.520736 -3.680893 ESP Fit Center 7063 is at 3.413436 -1.039888 -3.846709 ESP Fit Center 7064 is at 3.339181 -0.618768 -3.846709 ESP Fit Center 7065 is at 3.125373 -0.248441 -3.846709 ESP Fit Center 7066 is at 2.797800 0.026425 -3.846709 ESP Fit Center 7067 is at 3.012381 -1.039888 -3.966777 ESP Fit Center 7068 is at 2.901153 -0.624780 -3.966777 ESP Fit Center 7069 is at 5.190072 0.976313 -0.478330 ESP Fit Center 7070 is at 5.103256 1.384751 -0.478330 ESP Fit Center 7071 is at 5.190072 0.976313 -0.887785 ESP Fit Center 7072 is at 5.103256 1.384751 -0.887785 ESP Fit Center 7073 is at 5.134861 0.968553 -1.293426 ESP Fit Center 7074 is at 5.049662 1.369383 -1.293426 ESP Fit Center 7075 is at 4.909507 1.754455 -1.293426 ESP Fit Center 7076 is at 5.022852 0.971349 -1.687696 ESP Fit Center 7077 is at 4.933123 1.374160 -1.687696 ESP Fit Center 7078 is at 4.785699 1.759613 -1.687696 ESP Fit Center 7079 is at 4.857055 0.976454 -2.063253 ESP Fit Center 7080 is at 4.759481 1.382881 -2.063253 ESP Fit Center 7081 is at 4.599528 1.769041 -2.063253 ESP Fit Center 7082 is at 4.381136 2.125424 -2.063253 ESP Fit Center 7083 is at 4.641849 0.973972 -2.413098 ESP Fit Center 7084 is at 4.537101 1.376262 -2.413098 ESP Fit Center 7085 is at 4.365872 1.755063 -2.413098 ESP Fit Center 7086 is at 4.133089 2.099477 -2.413098 ESP Fit Center 7087 is at 4.379080 0.974701 -2.730717 ESP Fit Center 7088 is at 4.261648 1.374639 -2.730717 ESP Fit Center 7089 is at 4.070649 1.745126 -2.730717 ESP Fit Center 7090 is at 3.812986 2.072770 -2.730717 ESP Fit Center 7091 is at 4.075194 0.966762 -3.010191 ESP Fit Center 7092 is at 3.944473 1.354727 -3.010191 ESP Fit Center 7093 is at 3.733408 1.705521 -3.010191 ESP Fit Center 7094 is at 3.451867 2.002740 -3.010191 ESP Fit Center 7095 is at 3.113014 2.232488 -3.010191 ESP Fit Center 7096 is at 3.727143 0.980313 -3.246316 ESP Fit Center 7097 is at 3.558021 1.369669 -3.246316 ESP Fit Center 7098 is at 3.290125 1.698958 -3.246316 ESP Fit Center 7099 is at 2.943321 1.943759 -3.246316 ESP Fit Center 7100 is at 2.543331 2.085916 -3.246316 ESP Fit Center 7101 is at 3.349317 0.968550 -3.434691 ESP Fit Center 7102 is at 3.141772 1.328028 -3.434691 ESP Fit Center 7103 is at 2.823795 1.594843 -3.434691 ESP Fit Center 7104 is at 2.433739 1.736812 -3.434691 ESP Fit Center 7105 is at 2.018649 1.736812 -3.434691 ESP Fit Center 7106 is at 1.628592 1.594843 -3.434691 ESP Fit Center 7107 is at 2.927146 0.964462 -3.571809 ESP Fit Center 7108 is at 2.630889 1.260719 -3.571809 ESP Fit Center 7109 is at 2.226194 1.369157 -3.571809 ESP Fit Center 7110 is at 1.821498 1.260719 -3.571809 ESP Fit Center 7111 is at 2.430444 0.913538 -3.655115 ESP Fit Center 7112 is at 5.850414 -1.800267 -0.067896 ESP Fit Center 7113 is at 5.818324 -1.392529 -0.067896 ESP Fit Center 7114 is at 3.651705 -4.374624 -0.067896 ESP Fit Center 7115 is at 4.049403 -4.279145 -0.067896 ESP Fit Center 7116 is at 4.427269 -4.122628 -0.067896 ESP Fit Center 7117 is at 4.775998 -3.908927 -0.067896 ESP Fit Center 7118 is at 5.087003 -3.643303 -0.067896 ESP Fit Center 7119 is at 5.352627 -3.332298 -0.067896 ESP Fit Center 7120 is at 5.566328 -2.983569 -0.067896 ESP Fit Center 7121 is at 5.722845 -2.605704 -0.067896 ESP Fit Center 7122 is at 5.818324 -2.208005 -0.067896 ESP Fit Center 7123 is at 5.973765 -1.800267 -0.467792 ESP Fit Center 7124 is at 5.941773 -1.383566 -0.467792 ESP Fit Center 7125 is at 5.846547 -0.976631 -0.467792 ESP Fit Center 7126 is at 3.348526 -4.528062 -0.467792 ESP Fit Center 7127 is at 3.763696 -4.480133 -0.467792 ESP Fit Center 7128 is at 4.166685 -4.369390 -0.467792 ESP Fit Center 7129 is at 4.548046 -4.198428 -0.467792 ESP Fit Center 7130 is at 4.898840 -3.971256 -0.467792 ESP Fit Center 7131 is at 5.210846 -3.693198 -0.467792 ESP Fit Center 7132 is at 5.476749 -3.370771 -0.467792 ESP Fit Center 7133 is at 5.690318 -3.011533 -0.467792 ESP Fit Center 7134 is at 5.846547 -2.623904 -0.467792 ESP Fit Center 7135 is at 5.941773 -2.216969 -0.467792 ESP Fit Center 7136 is at 6.036138 -1.800267 -0.881607 ESP Fit Center 7137 is at 6.004951 -1.384116 -0.881607 ESP Fit Center 7138 is at 5.912089 -0.977261 -0.881607 ESP Fit Center 7139 is at 5.759626 -0.588790 -0.881607 ESP Fit Center 7140 is at 3.035308 -4.584631 -0.881607 ESP Fit Center 7141 is at 3.452626 -4.584631 -0.881607 ESP Fit Center 7142 is at 3.865283 -4.522432 -0.881607 ESP Fit Center 7143 is at 4.264062 -4.399426 -0.881607 ESP Fit Center 7144 is at 4.640052 -4.218358 -0.881607 ESP Fit Center 7145 is at 4.984857 -3.983274 -0.881607 ESP Fit Center 7146 is at 5.290773 -3.699426 -0.881607 ESP Fit Center 7147 is at 5.550967 -3.373153 -0.881607 ESP Fit Center 7148 is at 5.759626 -3.011745 -0.881607 ESP Fit Center 7149 is at 5.912089 -2.623274 -0.881607 ESP Fit Center 7150 is at 6.004951 -2.216419 -0.881607 ESP Fit Center 7151 is at 6.036138 -1.800267 -1.300095 ESP Fit Center 7152 is at 6.004951 -1.384116 -1.300095 ESP Fit Center 7153 is at 5.912089 -0.977261 -1.300095 ESP Fit Center 7154 is at 5.759626 -0.588790 -1.300095 ESP Fit Center 7155 is at 2.622651 -4.522432 -1.300095 ESP Fit Center 7156 is at 3.035308 -4.584631 -1.300095 ESP Fit Center 7157 is at 3.452626 -4.584631 -1.300095 ESP Fit Center 7158 is at 3.865283 -4.522432 -1.300095 ESP Fit Center 7159 is at 4.264062 -4.399426 -1.300095 ESP Fit Center 7160 is at 4.640052 -4.218358 -1.300095 ESP Fit Center 7161 is at 4.984857 -3.983274 -1.300095 ESP Fit Center 7162 is at 5.290773 -3.699426 -1.300095 ESP Fit Center 7163 is at 5.550967 -3.373153 -1.300095 ESP Fit Center 7164 is at 5.759626 -3.011745 -1.300095 ESP Fit Center 7165 is at 5.912089 -2.623274 -1.300095 ESP Fit Center 7166 is at 6.004951 -2.216419 -1.300095 ESP Fit Center 7167 is at 5.973765 -1.800267 -1.713910 ESP Fit Center 7168 is at 5.941773 -1.383566 -1.713910 ESP Fit Center 7169 is at 5.846547 -0.976631 -1.713910 ESP Fit Center 7170 is at 5.690318 -0.589002 -1.713910 ESP Fit Center 7171 is at 5.476749 -0.229764 -1.713910 ESP Fit Center 7172 is at 2.520621 -4.432485 -1.713910 ESP Fit Center 7173 is at 2.930904 -4.512055 -1.713910 ESP Fit Center 7174 is at 3.348526 -4.528062 -1.713910 ESP Fit Center 7175 is at 3.763696 -4.480133 -1.713910 ESP Fit Center 7176 is at 4.166685 -4.369390 -1.713910 ESP Fit Center 7177 is at 4.548046 -4.198428 -1.713910 ESP Fit Center 7178 is at 4.898840 -3.971256 -1.713910 ESP Fit Center 7179 is at 5.210846 -3.693198 -1.713910 ESP Fit Center 7180 is at 5.476749 -3.370771 -1.713910 ESP Fit Center 7181 is at 5.690318 -3.011533 -1.713910 ESP Fit Center 7182 is at 5.846547 -2.623904 -1.713910 ESP Fit Center 7183 is at 5.941773 -2.216969 -1.713910 ESP Fit Center 7184 is at 5.850414 -1.800267 -2.113806 ESP Fit Center 7185 is at 5.818324 -1.392529 -2.113806 ESP Fit Center 7186 is at 5.722845 -0.994831 -2.113806 ESP Fit Center 7187 is at 5.566328 -0.616965 -2.113806 ESP Fit Center 7188 is at 5.352627 -0.268237 -2.113806 ESP Fit Center 7189 is at 2.836229 -4.374624 -2.113806 ESP Fit Center 7190 is at 3.243967 -4.406714 -2.113806 ESP Fit Center 7191 is at 3.651705 -4.374624 -2.113806 ESP Fit Center 7192 is at 4.049403 -4.279145 -2.113806 ESP Fit Center 7193 is at 4.427269 -4.122628 -2.113806 ESP Fit Center 7194 is at 4.775998 -3.908927 -2.113806 ESP Fit Center 7195 is at 5.087003 -3.643303 -2.113806 ESP Fit Center 7196 is at 5.352627 -3.332298 -2.113806 ESP Fit Center 7197 is at 5.566328 -2.983569 -2.113806 ESP Fit Center 7198 is at 5.722845 -2.605704 -2.113806 ESP Fit Center 7199 is at 5.818324 -2.208005 -2.113806 ESP Fit Center 7200 is at 5.668838 -1.800267 -2.490851 ESP Fit Center 7201 is at 5.633959 -1.390462 -2.490851 ESP Fit Center 7202 is at 5.530323 -0.992446 -2.490851 ESP Fit Center 7203 is at 5.360914 -0.617670 -2.490851 ESP Fit Center 7204 is at 5.130603 -0.276915 -2.490851 ESP Fit Center 7205 is at 3.346881 -4.222954 -2.490851 ESP Fit Center 7206 is at 3.754837 -4.170713 -2.490851 ESP Fit Center 7207 is at 4.148096 -4.050279 -2.490851 ESP Fit Center 7208 is at 4.515345 -3.865116 -2.490851 ESP Fit Center 7209 is at 4.846018 -3.620551 -2.490851 ESP Fit Center 7210 is at 5.130603 -3.323620 -2.490851 ESP Fit Center 7211 is at 5.360914 -2.982865 -2.490851 ESP Fit Center 7212 is at 5.530323 -2.608088 -2.490851 ESP Fit Center 7213 is at 5.633959 -2.210073 -2.490851 ESP Fit Center 7214 is at 5.433095 -1.800267 -2.836622 ESP Fit Center 7215 is at 5.393535 -1.385972 -2.836622 ESP Fit Center 7216 is at 5.276283 -0.986651 -2.836622 ESP Fit Center 7217 is at 5.085579 -0.616735 -2.836622 ESP Fit Center 7218 is at 4.828314 -0.289596 -2.836622 ESP Fit Center 7219 is at 3.348130 -3.986916 -2.836622 ESP Fit Center 7220 is at 3.760074 -3.927687 -2.836622 ESP Fit Center 7221 is at 4.153364 -3.791568 -2.836622 ESP Fit Center 7222 is at 4.513786 -3.583478 -2.836622 ESP Fit Center 7223 is at 4.828314 -3.310939 -2.836622 ESP Fit Center 7224 is at 5.085579 -2.983799 -2.836622 ESP Fit Center 7225 is at 5.276283 -2.613884 -2.836622 ESP Fit Center 7226 is at 5.393535 -2.214563 -2.836622 ESP Fit Center 7227 is at 5.148451 -1.800267 -3.143396 ESP Fit Center 7228 is at 5.103925 -1.390860 -3.143396 ESP Fit Center 7229 is at 4.972430 -1.000595 -3.143396 ESP Fit Center 7230 is at 4.760113 -0.647723 -3.143396 ESP Fit Center 7231 is at 3.347074 -3.701958 -3.143396 ESP Fit Center 7232 is at 3.753470 -3.635333 -3.143396 ESP Fit Center 7233 is at 4.136043 -3.482902 -3.143396 ESP Fit Center 7234 is at 4.476904 -3.251793 -3.143396 ESP Fit Center 7235 is at 4.760113 -2.952812 -3.143396 ESP Fit Center 7236 is at 4.972430 -2.599939 -3.143396 ESP Fit Center 7237 is at 5.103925 -2.209675 -3.143396 ESP Fit Center 7238 is at 4.821263 -1.800267 -3.404320 ESP Fit Center 7239 is at 4.767518 -1.392033 -3.404320 ESP Fit Center 7240 is at 4.609946 -1.011619 -3.404320 ESP Fit Center 7241 is at 4.359284 -0.684951 -3.404320 ESP Fit Center 7242 is at 3.652201 -3.323818 -3.404320 ESP Fit Center 7243 is at 4.032615 -3.166246 -3.404320 ESP Fit Center 7244 is at 4.359284 -2.915584 -3.404320 ESP Fit Center 7245 is at 4.609946 -2.588915 -3.404320 ESP Fit Center 7246 is at 4.767518 -2.208502 -3.404320 ESP Fit Center 7247 is at 4.458842 -1.800267 -3.613564 ESP Fit Center 7248 is at 4.385576 -1.384756 -3.613564 ESP Fit Center 7249 is at 4.174615 -1.019361 -3.613564 ESP Fit Center 7250 is at 3.454928 -2.996685 -3.613564 ESP Fit Center 7251 is at 3.851404 -2.852380 -3.613564 ESP Fit Center 7252 is at 4.174615 -2.581174 -3.613564 ESP Fit Center 7253 is at 4.385576 -2.215779 -3.613564 ESP Fit Center 7254 is at 4.069282 -1.800267 -3.766455 ESP Fit Center 7255 is at 3.958710 -1.387610 -3.766455 ESP Fit Center 7256 is at 3.656624 -1.085524 -3.766455 ESP Fit Center 7257 is at 3.656624 -2.515011 -3.766455 ESP Fit Center 7258 is at 3.958710 -2.212925 -3.766455 ESP Fit Center 7259 is at 3.661285 -1.800267 -3.859577 ESP Fit Center 7260 is at 3.452626 -1.438859 -3.859577 ESP Fit Center 7261 is at 3.452626 -2.161676 -3.859577 ESP Fit Center 7262 is at 3.243967 -1.800267 -3.890851 ESP Fit Center 7263 is at 0.129156 -1.971602 3.134794 ESP Fit Center 7264 is at 0.302076 -2.345362 3.134794 ESP Fit Center 7265 is at 0.213176 -2.716727 2.828020 ESP Fit Center 7266 is at 0.500372 -3.017930 2.828020 ESP Fit Center 7267 is at 0.183296 -3.041360 2.482248 ESP Fit Center 7268 is at 0.492038 -3.313087 2.482248 ESP Fit Center 7269 is at 0.842260 -3.528728 2.482248 ESP Fit Center 7270 is at 0.401916 -3.472157 2.105203 ESP Fit Center 7271 is at 0.750645 -3.685859 2.105203 ESP Fit Center 7272 is at 1.128510 -3.842376 2.105203 ESP Fit Center 7273 is at 0.117742 -3.401437 1.705307 ESP Fit Center 7274 is at 0.450117 -3.654796 1.705307 ESP Fit Center 7275 is at 0.817272 -3.854448 1.705307 ESP Fit Center 7276 is at 1.210600 -3.995715 1.705307 ESP Fit Center 7277 is at 1.620884 -4.075285 1.705307 ESP Fit Center 7278 is at 0.193057 -3.546505 1.291493 ESP Fit Center 7279 is at 0.537861 -3.781588 1.291493 ESP Fit Center 7280 is at 0.913852 -3.962656 1.291493 ESP Fit Center 7281 is at 1.312630 -4.085663 1.291493 ESP Fit Center 7282 is at 4.249525 -1.427400 4.723535 ESP Fit Center 7283 is at 4.177446 -1.018616 4.723535 ESP Fit Center 7284 is at 3.969901 -0.659138 4.723535 ESP Fit Center 7285 is at 3.651924 -0.392323 4.723535 ESP Fit Center 7286 is at 3.261867 -0.250354 4.723535 ESP Fit Center 7287 is at 2.846777 -0.250354 4.723535 ESP Fit Center 7288 is at 4.613074 -1.427400 4.535159 ESP Fit Center 7289 is at 4.555271 -1.006854 4.535159 ESP Fit Center 7290 is at 4.386150 -0.617497 4.535159 ESP Fit Center 7291 is at 4.118253 -0.288208 4.535159 ESP Fit Center 7292 is at 3.771449 -0.043407 4.535159 ESP Fit Center 7293 is at 3.371460 0.098749 4.535159 ESP Fit Center 7294 is at 2.947949 0.127718 4.535159 ESP Fit Center 7295 is at 2.532328 0.041351 4.535159 ESP Fit Center 7296 is at 4.555271 -1.847946 4.535159 ESP Fit Center 7297 is at 4.947586 -1.427400 4.299035 ESP Fit Center 7298 is at 4.903322 -1.020404 4.299035 ESP Fit Center 7299 is at 4.772602 -0.632439 4.299035 ESP Fit Center 7300 is at 4.561536 -0.281645 4.299035 ESP Fit Center 7301 is at 2.748026 0.440923 4.299035 ESP Fit Center 7302 is at 2.353553 0.331398 4.299035 ESP Fit Center 7303 is at 1.991847 0.139634 4.299035 ESP Fit Center 7304 is at 1.679821 -0.125403 4.299035 ESP Fit Center 7305 is at 4.561536 -2.573154 4.299035 ESP Fit Center 7306 is at 4.772602 -2.222361 4.299035 ESP Fit Center 7307 is at 4.903322 -1.834396 4.299035 ESP Fit Center 7308 is at 5.246830 -1.427400 4.019560 ESP Fit Center 7309 is at 5.207209 -1.012465 4.019560 ESP Fit Center 7310 is at 5.089776 -0.612527 4.019560 ESP Fit Center 7311 is at 1.618535 0.229587 4.019560 ESP Fit Center 7312 is at 1.330895 -0.072081 4.019560 ESP Fit Center 7313 is at 4.326101 -3.213364 4.019560 ESP Fit Center 7314 is at 4.641115 -2.940403 4.019560 ESP Fit Center 7315 is at 4.898777 -2.612759 4.019560 ESP Fit Center 7316 is at 5.089776 -2.242273 4.019560 ESP Fit Center 7317 is at 5.207209 -1.842335 4.019560 ESP Fit Center 7318 is at 5.505232 -1.427400 3.701942 ESP Fit Center 7319 is at 5.469978 -1.013194 3.701942 ESP Fit Center 7320 is at 5.365230 -0.610904 3.701942 ESP Fit Center 7321 is at 1.023720 -0.054952 3.701942 ESP Fit Center 7322 is at 0.820983 -0.417867 3.701942 ESP Fit Center 7323 is at 3.968160 -3.701572 3.701942 ESP Fit Center 7324 is at 4.339352 -3.514421 3.701942 ESP Fit Center 7325 is at 4.673576 -3.267230 3.701942 ESP Fit Center 7326 is at 4.961217 -2.967110 3.701942 ESP Fit Center 7327 is at 5.194001 -2.622696 3.701942 ESP Fit Center 7328 is at 5.365230 -2.243895 3.701942 ESP Fit Center 7329 is at 5.469978 -1.841606 3.701942 ESP Fit Center 7330 is at 5.717978 -1.427400 3.352096 ESP Fit Center 7331 is at 5.685184 -1.010712 3.352096 ESP Fit Center 7332 is at 5.587609 -0.604285 3.352096 ESP Fit Center 7333 is at 3.471010 -4.058261 3.352096 ESP Fit Center 7334 is at 3.877437 -3.960687 3.352096 ESP Fit Center 7335 is at 4.263596 -3.800734 3.352096 ESP Fit Center 7336 is at 4.619980 -3.582342 3.352096 ESP Fit Center 7337 is at 4.937811 -3.310889 3.352096 ESP Fit Center 7338 is at 5.209265 -2.993057 3.352096 ESP Fit Center 7339 is at 5.427657 -2.636674 3.352096 ESP Fit Center 7340 is at 5.587609 -2.250515 3.352096 ESP Fit Center 7341 is at 5.685184 -1.844087 3.352096 ESP Fit Center 7342 is at 5.881105 -1.427400 2.976540 ESP Fit Center 7343 is at 5.850981 -1.015817 2.976540 ESP Fit Center 7344 is at 5.761251 -0.613006 2.976540 ESP Fit Center 7345 is at 2.951082 -4.252297 2.976540 ESP Fit Center 7346 is at 3.363491 -4.237225 2.976540 ESP Fit Center 7347 is at 3.769310 -4.162266 2.976540 ESP Fit Center 7348 is at 4.159890 -4.029018 2.976540 ESP Fit Center 7349 is at 5.761251 -2.241793 2.976540 ESP Fit Center 7350 is at 5.850981 -1.838983 2.976540 ESP Fit Center 7351 is at 5.991574 -1.427400 2.582269 ESP Fit Center 7352 is at 5.962989 -1.018613 2.582269 ESP Fit Center 7353 is at 5.877790 -0.617783 2.582269 ESP Fit Center 7354 is at 1.245969 -3.741986 2.582269 ESP Fit Center 7355 is at 1.585696 -3.971135 2.582269 ESP Fit Center 7356 is at 1.954008 -4.150773 2.582269 ESP Fit Center 7357 is at 2.343736 -4.277403 2.582269 ESP Fit Center 7358 is at 2.747296 -4.348561 2.582269 ESP Fit Center 7359 is at 3.156831 -4.362863 2.582269 ESP Fit Center 7360 is at 3.564371 -4.320029 2.582269 ESP Fit Center 7361 is at 6.047328 -1.427400 2.176628 ESP Fit Center 7362 is at 6.018201 -1.010854 2.176628 ESP Fit Center 7363 is at 5.931384 -0.602415 2.176628 ESP Fit Center 7364 is at 1.557819 -4.019419 2.176628 ESP Fit Center 7365 is at 1.933122 -4.202467 2.176628 ESP Fit Center 7366 is at 2.330248 -4.331501 2.176628 ESP Fit Center 7367 is at 2.741468 -4.404010 2.176628 ESP Fit Center 7368 is at 3.158777 -4.418583 2.176628 ESP Fit Center 7369 is at 6.018201 -1.010854 1.767173 ESP Fit Center 7370 is at 5.931384 -0.602415 1.767173 ESP Fit Center 7371 is at 1.933122 -4.202467 1.767173 ESP Fit Center 7372 is at 2.330248 -4.331501 1.767173 ESP Fit Center 7373 is at 2.741468 -4.404010 1.767173 ESP Fit Center 7374 is at 3.158777 -4.418583 1.767173 ESP Fit Center 7375 is at 5.962989 -1.018613 1.361533 ESP Fit Center 7376 is at 5.877790 -0.617783 1.361533 ESP Fit Center 7377 is at 5.737636 -0.232712 1.361533 ESP Fit Center 7378 is at 1.954008 -4.150773 1.361533 ESP Fit Center 7379 is at 2.343736 -4.277403 1.361533 ESP Fit Center 7380 is at 2.747296 -4.348561 1.361533 ESP Fit Center 7381 is at 5.761251 -0.613006 0.967262 ESP Fit Center 7382 is at 5.613828 -0.227553 0.967262 ESP Fit Center 7383 is at 4.166517 -0.027901 4.383451 ESP Fit Center 7384 is at 3.866066 0.272551 4.383451 ESP Fit Center 7385 is at 3.455642 0.382524 4.383451 ESP Fit Center 7386 is at 4.583273 -0.027901 4.206650 ESP Fit Center 7387 is at 4.374895 0.333020 4.206650 ESP Fit Center 7388 is at 4.055642 0.600906 4.206650 ESP Fit Center 7389 is at 3.664020 0.743444 4.206650 ESP Fit Center 7390 is at 3.247264 0.743444 4.206650 ESP Fit Center 7391 is at 2.855642 0.600906 4.206650 ESP Fit Center 7392 is at 4.941125 -0.022112 3.966695 ESP Fit Center 7393 is at 4.773746 0.363232 3.966695 ESP Fit Center 7394 is at 4.508610 0.689129 3.966695 ESP Fit Center 7395 is at 4.165380 0.931407 3.966695 ESP Fit Center 7396 is at 3.769511 1.072099 3.966695 ESP Fit Center 7397 is at 3.350365 1.100769 3.966695 ESP Fit Center 7398 is at 5.244591 -0.014336 3.670879 ESP Fit Center 7399 is at 5.098591 0.386795 3.670879 ESP Fit Center 7400 is at 4.864020 0.743444 3.670879 ESP Fit Center 7401 is at 4.553522 1.036384 3.670879 ESP Fit Center 7402 is at 4.183837 1.249822 3.670879 ESP Fit Center 7403 is at 3.774895 1.372251 3.670879 ESP Fit Center 7404 is at 5.491557 -0.019934 3.328189 ESP Fit Center 7405 is at 5.365660 0.381328 3.328189 ESP Fit Center 7406 is at 5.161567 0.749034 3.328189 ESP Fit Center 7407 is at 4.887633 1.068129 3.328189 ESP Fit Center 7408 is at 4.555073 1.325549 3.328189 ESP Fit Center 7409 is at 4.177502 1.510756 3.328189 ESP Fit Center 7410 is at 5.670149 -0.011514 2.949037 ESP Fit Center 7411 is at 5.549355 0.399871 2.949037 ESP Fit Center 7412 is at 5.352889 0.780962 2.949037 ESP Fit Center 7413 is at 5.087852 1.117984 2.949037 ESP Fit Center 7414 is at 4.763822 1.398758 2.949037 ESP Fit Center 7415 is at 4.392512 1.613134 2.949037 ESP Fit Center 7416 is at 5.781197 -0.016299 2.544944 ESP Fit Center 7417 is at 5.668469 0.392163 2.544944 ESP Fit Center 7418 is at 5.484619 0.773932 2.544944 ESP Fit Center 7419 is at 5.235555 1.116739 2.544944 ESP Fit Center 7420 is at 4.929284 1.409564 2.544944 ESP Fit Center 7421 is at 4.575649 1.642997 2.544944 ESP Fit Center 7422 is at 5.819180 -0.021569 2.128189 ESP Fit Center 7423 is at 5.710904 0.382524 2.128189 ESP Fit Center 7424 is at 5.534103 0.761675 2.128189 ESP Fit Center 7425 is at 5.294148 1.104365 2.128189 ESP Fit Center 7426 is at 4.998332 1.400182 2.128189 ESP Fit Center 7427 is at 5.781197 -0.016299 1.711433 ESP Fit Center 7428 is at 5.668469 0.392163 1.711433 ESP Fit Center 7429 is at 5.484619 0.773932 1.711433 ESP Fit Center 7430 is at 5.235555 1.116739 1.711433 ESP Fit Center 7431 is at 4.929284 1.409564 1.711433 ESP Fit Center 7432 is at 5.670149 -0.011514 1.307340 ESP Fit Center 7433 is at 5.549355 0.399871 1.307340 ESP Fit Center 7434 is at 5.352889 0.780962 1.307340 ESP Fit Center 7435 is at 5.087852 1.117984 1.307340 ESP Fit Center 7436 is at 5.491557 -0.019934 0.928189 ESP Fit Center 7437 is at 5.365660 0.381328 0.928189 ESP Fit Center 7438 is at 5.161567 0.749034 0.928189 ESP Fit Center 7439 is at 2.681028 -1.823020 5.304212 ESP Fit Center 7440 is at 3.097783 -1.823020 5.267751 ESP Fit Center 7441 is at 2.889406 -1.462099 5.267751 ESP Fit Center 7442 is at 2.472650 -1.462099 5.267751 ESP Fit Center 7443 is at 2.264272 -1.823020 5.267751 ESP Fit Center 7444 is at 2.472650 -2.183941 5.267751 ESP Fit Center 7445 is at 2.889406 -2.183941 5.267751 ESP Fit Center 7446 is at 3.501876 -1.823020 5.159474 ESP Fit Center 7447 is at 3.391903 -1.412596 5.159474 ESP Fit Center 7448 is at 3.091452 -1.112144 5.159474 ESP Fit Center 7449 is at 2.681028 -1.002172 5.159474 ESP Fit Center 7450 is at 2.270604 -1.112144 5.159474 ESP Fit Center 7451 is at 1.970152 -1.412596 5.159474 ESP Fit Center 7452 is at 1.860179 -1.823020 5.159474 ESP Fit Center 7453 is at 1.970152 -2.233444 5.159474 ESP Fit Center 7454 is at 2.270604 -2.533896 5.159474 ESP Fit Center 7455 is at 2.681028 -2.643868 5.159474 ESP Fit Center 7456 is at 3.091452 -2.533896 5.159474 ESP Fit Center 7457 is at 3.391903 -2.233444 5.159474 ESP Fit Center 7458 is at 3.881028 -1.823020 4.982673 ESP Fit Center 7459 is at 3.808659 -1.412596 4.982673 ESP Fit Center 7460 is at 3.600281 -1.051675 4.982673 ESP Fit Center 7461 is at 3.281028 -0.783790 4.982673 ESP Fit Center 7462 is at 2.889406 -0.641251 4.982673 ESP Fit Center 7463 is at 2.472650 -0.641251 4.982673 ESP Fit Center 7464 is at 2.081028 -0.783790 4.982673 ESP Fit Center 7465 is at 1.761774 -1.051675 4.982673 ESP Fit Center 7466 is at 1.553397 -1.412596 4.982673 ESP Fit Center 7467 is at 1.481028 -1.823020 4.982673 ESP Fit Center 7468 is at 1.553397 -2.233444 4.982673 ESP Fit Center 7469 is at 1.761774 -2.594365 4.982673 ESP Fit Center 7470 is at 2.081028 -2.862250 4.982673 ESP Fit Center 7471 is at 2.472650 -3.004789 4.982673 ESP Fit Center 7472 is at 2.889406 -3.004789 4.982673 ESP Fit Center 7473 is at 3.281028 -2.862250 4.982673 ESP Fit Center 7474 is at 3.600281 -2.594365 4.982673 ESP Fit Center 7475 is at 3.808659 -2.233444 4.982673 ESP Fit Center 7476 is at 4.223718 -1.823020 4.742719 ESP Fit Center 7477 is at 2.575751 -0.283926 4.742719 ESP Fit Center 7478 is at 2.164412 -0.369403 4.742719 ESP Fit Center 7479 is at 1.791389 -0.562688 4.742719 ESP Fit Center 7480 is at 1.484346 -0.849447 4.742719 ESP Fit Center 7481 is at 1.266055 -1.208411 4.742719 ESP Fit Center 7482 is at 1.152706 -1.612957 4.742719 ESP Fit Center 7483 is at 1.152706 -2.033083 4.742719 ESP Fit Center 7484 is at 1.266055 -2.437629 4.742719 ESP Fit Center 7485 is at 1.484346 -2.796593 4.742719 ESP Fit Center 7486 is at 1.791389 -3.083351 4.742719 ESP Fit Center 7487 is at 2.164412 -3.276637 4.742719 ESP Fit Center 7488 is at 2.575751 -3.362114 4.742719 ESP Fit Center 7489 is at 2.994897 -3.333443 4.742719 ESP Fit Center 7490 is at 3.390766 -3.192752 4.742719 ESP Fit Center 7491 is at 3.733996 -2.950474 4.742719 ESP Fit Center 7492 is at 3.999132 -2.624577 4.742719 ESP Fit Center 7493 is at 4.166511 -2.239233 4.742719 ESP Fit Center 7494 is at 1.761774 -0.230827 4.446902 ESP Fit Center 7495 is at 1.419368 -0.485739 4.446902 ESP Fit Center 7496 is at 1.144978 -0.812744 4.446902 ESP Fit Center 7497 is at 0.953397 -1.194214 4.446902 ESP Fit Center 7498 is at 0.854952 -1.609582 4.446902 ESP Fit Center 7499 is at 0.854952 -2.036458 4.446902 ESP Fit Center 7500 is at 0.953397 -2.451826 4.446902 ESP Fit Center 7501 is at 1.144978 -2.833296 4.446902 ESP Fit Center 7502 is at 1.419368 -3.160301 4.446902 ESP Fit Center 7503 is at 1.761774 -3.415213 4.446902 ESP Fit Center 7504 is at 2.153738 -3.584290 4.446902 ESP Fit Center 7505 is at 2.574128 -3.658416 4.446902 ESP Fit Center 7506 is at 3.000281 -3.633596 4.446902 ESP Fit Center 7507 is at 3.409223 -3.511166 4.446902 ESP Fit Center 7508 is at 3.778908 -3.297729 4.446902 ESP Fit Center 7509 is at 4.089406 -3.004789 4.446902 ESP Fit Center 7510 is at 4.323977 -2.648140 4.446902 ESP Fit Center 7511 is at 1.103979 -0.469168 4.104212 ESP Fit Center 7512 is at 0.863733 -0.814339 4.104212 ESP Fit Center 7513 is at 0.697887 -1.200805 4.104212 ESP Fit Center 7514 is at 0.613231 -1.612746 4.104212 ESP Fit Center 7515 is at 0.613231 -2.033294 4.104212 ESP Fit Center 7516 is at 0.697887 -2.445235 4.104212 ESP Fit Center 7517 is at 0.863733 -2.831701 4.104212 ESP Fit Center 7518 is at 1.103979 -3.176872 4.104212 ESP Fit Center 7519 is at 1.408789 -3.466616 4.104212 ESP Fit Center 7520 is at 1.765686 -3.689072 4.104212 ESP Fit Center 7521 is at 2.160056 -3.835131 4.104212 ESP Fit Center 7522 is at 2.575756 -3.898813 4.104212 ESP Fit Center 7523 is at 2.995765 -3.877513 4.104212 ESP Fit Center 7524 is at 3.402888 -3.772101 4.104212 ESP Fit Center 7525 is at 3.780459 -3.586894 4.104212 ESP Fit Center 7526 is at 4.113019 -3.329474 4.104212 ESP Fit Center 7527 is at 0.676471 -0.789599 3.725060 ESP Fit Center 7528 is at 0.517120 -1.187639 3.725060 ESP Fit Center 7529 is at 0.435978 -1.608644 3.725060 ESP Fit Center 7530 is at 0.435978 -2.037396 3.725060 ESP Fit Center 7531 is at 0.517120 -2.458401 3.725060 ESP Fit Center 7532 is at 0.676471 -2.856441 3.725060 ESP Fit Center 7533 is at 0.908272 -3.217131 3.725060 ESP Fit Center 7534 is at 1.204145 -3.527434 3.725060 ESP Fit Center 7535 is at 1.553397 -3.776134 3.725060 ESP Fit Center 7536 is at 1.943404 -3.954245 3.725060 ESP Fit Center 7537 is at 2.360071 -4.055327 3.725060 ESP Fit Center 7538 is at 2.788338 -4.075728 3.725060 ESP Fit Center 7539 is at 3.212726 -4.014710 3.725060 ESP Fit Center 7540 is at 3.617898 -3.874479 3.725060 ESP Fit Center 7541 is at 0.327004 -2.034886 3.320968 ESP Fit Center 7542 is at 0.402664 -2.451808 3.320968 ESP Fit Center 7543 is at 0.551553 -2.848521 3.320968 ESP Fit Center 7544 is at 0.768885 -3.212273 3.320968 ESP Fit Center 7545 is at 1.047675 -3.531374 3.320968 ESP Fit Center 7546 is at 1.378962 -3.795566 3.320968 ESP Fit Center 7547 is at 1.752098 -3.996359 3.320968 ESP Fit Center 7548 is at 2.155091 -4.127300 3.320968 ESP Fit Center 7549 is at 2.574988 -4.184179 3.320968 ESP Fit Center 7550 is at 2.998293 -4.165168 3.320968 ESP Fit Center 7551 is at 0.602567 -3.023020 2.904212 ESP Fit Center 7552 is at 0.842521 -3.365710 2.904212 ESP Fit Center 7553 is at 1.138338 -3.661527 2.904212 ESP Fit Center 7554 is at 1.481028 -3.901481 2.904212 ESP Fit Center 7555 is at 1.860179 -4.078282 2.904212 ESP Fit Center 7556 is at 2.264272 -4.186559 2.904212 ESP Fit Center 7557 is at 4.902619 -3.561789 3.106698 ESP Fit Center 7558 is at 5.213116 -3.268849 3.106698 ESP Fit Center 7559 is at 5.447688 -2.912200 3.106698 ESP Fit Center 7560 is at 5.883199 -2.087080 2.764008 ESP Fit Center 7561 is at 4.119475 -4.141573 2.764008 ESP Fit Center 7562 is at 4.526599 -4.036161 2.764008 ESP Fit Center 7563 is at 4.904170 -3.850954 2.764008 ESP Fit Center 7564 is at 5.236729 -3.593533 2.764008 ESP Fit Center 7565 is at 5.510663 -3.274438 2.764008 ESP Fit Center 7566 is at 5.714756 -2.906733 2.764008 ESP Fit Center 7567 is at 5.840653 -2.505471 2.764008 ESP Fit Center 7568 is at 6.060001 -2.087080 2.384856 ESP Fit Center 7569 is at 6.019245 -1.660269 2.384856 ESP Fit Center 7570 is at 3.912048 -4.339788 2.384856 ESP Fit Center 7571 is at 4.336437 -4.278770 2.384856 ESP Fit Center 7572 is at 4.741608 -4.138538 2.384856 ESP Fit Center 7573 is at 5.112919 -3.924162 2.384856 ESP Fit Center 7574 is at 5.436949 -3.643389 2.384856 ESP Fit Center 7575 is at 5.701986 -3.306367 2.384856 ESP Fit Center 7576 is at 5.898452 -2.925276 2.384856 ESP Fit Center 7577 is at 6.019245 -2.513891 2.384856 ESP Fit Center 7578 is at 6.168277 -2.087080 1.980763 ESP Fit Center 7579 is at 6.130294 -1.665054 1.980763 ESP Fit Center 7580 is at 3.698699 -4.448238 1.980763 ESP Fit Center 7581 is at 4.122004 -4.429228 1.980763 ESP Fit Center 7582 is at 4.535112 -4.334939 1.980763 ESP Fit Center 7583 is at 4.924745 -4.168401 1.980763 ESP Fit Center 7584 is at 5.278381 -3.934969 1.980763 ESP Fit Center 7585 is at 5.584652 -3.642143 1.980763 ESP Fit Center 7586 is at 5.833715 -3.299337 1.980763 ESP Fit Center 7587 is at 6.017566 -2.917568 1.980763 ESP Fit Center 7588 is at 6.130294 -2.509106 1.980763 ESP Fit Center 7589 is at 6.204739 -2.087080 1.564008 ESP Fit Center 7590 is at 6.168277 -1.670324 1.564008 ESP Fit Center 7591 is at 6.060001 -1.266231 1.564008 ESP Fit Center 7592 is at 3.387983 -4.450618 1.564008 ESP Fit Center 7593 is at 3.804739 -4.487080 1.564008 ESP Fit Center 7594 is at 4.221494 -4.450618 1.564008 ESP Fit Center 7595 is at 4.625587 -4.342342 1.564008 ESP Fit Center 7596 is at 5.004739 -4.165541 1.564008 ESP Fit Center 7597 is at 5.347429 -3.925586 1.564008 ESP Fit Center 7598 is at 5.643245 -3.629770 1.564008 ESP Fit Center 7599 is at 5.883199 -3.287080 1.564008 ESP Fit Center 7600 is at 6.060001 -2.907928 1.564008 ESP Fit Center 7601 is at 6.168277 -2.503835 1.564008 ESP Fit Center 7602 is at 6.168277 -2.087080 1.147252 ESP Fit Center 7603 is at 6.130294 -1.665054 1.147252 ESP Fit Center 7604 is at 6.017566 -1.256592 1.147252 ESP Fit Center 7605 is at 3.278802 -4.391359 1.147252 ESP Fit Center 7606 is at 3.698699 -4.448238 1.147252 ESP Fit Center 7607 is at 4.122004 -4.429228 1.147252 ESP Fit Center 7608 is at 4.535112 -4.334939 1.147252 ESP Fit Center 7609 is at 4.924745 -4.168401 1.147252 ESP Fit Center 7610 is at 5.278381 -3.934969 1.147252 ESP Fit Center 7611 is at 5.584652 -3.642143 1.147252 ESP Fit Center 7612 is at 5.833715 -3.299337 1.147252 ESP Fit Center 7613 is at 6.017566 -2.917568 1.147252 ESP Fit Center 7614 is at 6.130294 -2.509106 1.147252 ESP Fit Center 7615 is at 6.060001 -2.087080 0.743159 ESP Fit Center 7616 is at 6.019245 -1.660269 0.743159 ESP Fit Center 7617 is at 5.898452 -1.248883 0.743159 ESP Fit Center 7618 is at 3.483781 -4.319387 0.743159 ESP Fit Center 7619 is at 3.912048 -4.339788 0.743159 ESP Fit Center 7620 is at 4.336437 -4.278770 0.743159 ESP Fit Center 7621 is at 4.741608 -4.138538 0.743159 ESP Fit Center 7622 is at 5.112919 -3.924162 0.743159 ESP Fit Center 7623 is at 5.436949 -3.643389 0.743159 ESP Fit Center 7624 is at 5.701986 -3.306367 0.743159 ESP Fit Center 7625 is at 5.898452 -2.925276 0.743159 ESP Fit Center 7626 is at 6.019245 -2.513891 0.743159 ESP Fit Center 7627 is at 5.883199 -2.087080 0.364008 ESP Fit Center 7628 is at 5.840653 -1.668689 0.364008 ESP Fit Center 7629 is at 5.714756 -1.267426 0.364008 ESP Fit Center 7630 is at 4.119475 -4.141573 0.364008 ESP Fit Center 7631 is at 4.526599 -4.036161 0.364008 ESP Fit Center 7632 is at 4.904170 -3.850954 0.364008 ESP Fit Center 7633 is at 5.236729 -3.593533 0.364008 ESP Fit Center 7634 is at 5.510663 -3.274438 0.364008 ESP Fit Center 7635 is at 5.714756 -2.906733 0.364008 ESP Fit Center 7636 is at 5.840653 -2.505471 0.364008 ESP Fit Center 7637 is at 0.366272 3.631448 2.781421 ESP Fit Center 7638 is at 0.040958 3.372018 2.781421 ESP Fit Center 7639 is at -0.232806 3.058670 2.781421 ESP Fit Center 7640 is at 1.960646 4.295149 2.482563 ESP Fit Center 7641 is at 1.539377 4.312125 2.482563 ESP Fit Center 7642 is at 1.120840 4.261306 2.482563 ESP Fit Center 7643 is at 0.715876 4.144006 2.482563 ESP Fit Center 7644 is at 0.334971 3.963265 2.482563 ESP Fit Center 7645 is at -0.012007 3.723763 2.482563 ESP Fit Center 7646 is at -0.316074 3.431703 2.482563 ESP Fit Center 7647 is at 3.487407 3.908507 2.149860 ESP Fit Center 7648 is at 3.145404 4.153189 2.149860 ESP Fit Center 7649 is at 2.771420 4.345467 2.149860 ESP Fit Center 7650 is at 2.373425 4.481244 2.149860 ESP Fit Center 7651 is at 1.959903 4.557626 2.149860 ESP Fit Center 7652 is at 1.539666 4.572984 2.149860 ESP Fit Center 7653 is at 1.121670 4.526992 2.149860 ESP Fit Center 7654 is at 0.714826 4.420629 2.149860 ESP Fit Center 7655 is at 0.327804 4.256162 2.149860 ESP Fit Center 7656 is at -0.031147 4.037097 2.149860 ESP Fit Center 7657 is at -0.354376 3.768104 2.149860 ESP Fit Center 7658 is at 4.743961 1.694462 1.788165 ESP Fit Center 7659 is at 4.715096 2.116456 1.788165 ESP Fit Center 7660 is at 4.629038 2.530588 1.788165 ESP Fit Center 7661 is at 4.487391 2.929145 1.788165 ESP Fit Center 7662 is at 4.292793 3.304703 1.788165 ESP Fit Center 7663 is at 4.048869 3.650264 1.788165 ESP Fit Center 7664 is at 3.760163 3.959393 1.788165 ESP Fit Center 7665 is at 3.432053 4.226330 1.788165 ESP Fit Center 7666 is at 3.070651 4.446104 1.788165 ESP Fit Center 7667 is at 2.682689 4.614619 1.788165 ESP Fit Center 7668 is at 2.275395 4.728738 1.788165 ESP Fit Center 7669 is at 1.856355 4.786334 1.788165 ESP Fit Center 7670 is at 1.433375 4.786334 1.788165 ESP Fit Center 7671 is at 1.014335 4.728738 1.788165 ESP Fit Center 7672 is at 0.607041 4.614619 1.788165 ESP Fit Center 7673 is at 0.219079 4.446104 1.788165 ESP Fit Center 7674 is at -0.142323 4.226330 1.788165 ESP Fit Center 7675 is at -0.470433 3.959393 1.788165 ESP Fit Center 7676 is at 4.917422 1.694462 1.402751 ESP Fit Center 7677 is at 4.890554 2.112948 1.402751 ESP Fit Center 7678 is at 4.810393 2.524561 1.402751 ESP Fit Center 7679 is at 4.678253 2.922545 1.402751 ESP Fit Center 7680 is at 4.496305 3.300363 1.402751 ESP Fit Center 7681 is at 4.267537 3.651813 1.402751 ESP Fit Center 7682 is at 3.995704 3.971123 1.402751 ESP Fit Center 7683 is at 3.685271 4.253050 1.402751 ESP Fit Center 7684 is at 3.341334 4.492966 1.402751 ESP Fit Center 7685 is at 2.969542 4.686930 1.402751 ESP Fit Center 7686 is at 0.916653 4.884969 1.402751 ESP Fit Center 7687 is at 0.514638 4.765653 1.402751 ESP Fit Center 7688 is at 0.131182 4.595909 1.402751 ESP Fit Center 7689 is at -0.227419 4.378523 1.402751 ESP Fit Center 7690 is at 5.043162 1.694462 0.999238 ESP Fit Center 7691 is at 5.017404 2.112073 0.999238 ESP Fit Center 7692 is at 4.940523 2.523353 0.999238 ESP Fit Center 7693 is at 4.813682 2.922068 0.999238 ESP Fit Center 7694 is at 4.638806 3.302174 0.999238 ESP Fit Center 7695 is at 4.418544 3.657909 0.999238 ESP Fit Center 7696 is at 4.156236 3.983880 0.999238 ESP Fit Center 7697 is at 3.855859 4.275145 0.999238 ESP Fit Center 7698 is at 3.521965 4.527290 0.999238 ESP Fit Center 7699 is at -0.054283 4.637473 0.999238 ESP Fit Center 7700 is at 5.017404 1.276851 0.999238 ESP Fit Center 7701 is at 5.119346 1.694462 0.583512 ESP Fit Center 7702 is at 5.094013 2.113265 0.583512 ESP Fit Center 7703 is at 5.018384 2.525960 0.583512 ESP Fit Center 7704 is at 4.893561 2.926530 0.583512 ESP Fit Center 7705 is at 4.721365 3.309134 0.583512 ESP Fit Center 7706 is at 4.504307 3.668192 0.583512 ESP Fit Center 7707 is at 4.245552 3.998469 0.583512 ESP Fit Center 7708 is at 5.094013 1.275660 0.583512 ESP Fit Center 7709 is at 5.144865 1.694462 0.161633 ESP Fit Center 7710 is at 5.120299 2.108418 0.161633 ESP Fit Center 7711 is at 5.046945 2.516563 0.161633 ESP Fit Center 7712 is at 4.925834 2.913168 0.161633 ESP Fit Center 7713 is at 4.758665 3.292665 0.161633 ESP Fit Center 7714 is at 4.547785 3.649726 0.161633 ESP Fit Center 7715 is at 4.296155 3.979340 0.161633 ESP Fit Center 7716 is at 5.120299 1.280506 0.161633 ESP Fit Center 7717 is at 5.119346 1.694462 -0.260245 ESP Fit Center 7718 is at 5.094013 2.113265 -0.260245 ESP Fit Center 7719 is at 5.018384 2.525960 -0.260245 ESP Fit Center 7720 is at 4.893561 2.926530 -0.260245 ESP Fit Center 7721 is at 4.721365 3.309134 -0.260245 ESP Fit Center 7722 is at 4.504307 3.668192 -0.260245 ESP Fit Center 7723 is at 5.043162 1.694462 -0.675971 ESP Fit Center 7724 is at 5.017404 2.112073 -0.675971 ESP Fit Center 7725 is at 4.940523 2.523353 -0.675971 ESP Fit Center 7726 is at 4.813682 2.922068 -0.675971 ESP Fit Center 7727 is at 4.638806 3.302174 -0.675971 ESP Fit Center 7728 is at 4.890554 2.112948 -1.079484 ESP Fit Center 7729 is at 4.810393 2.524561 -1.079484 ESP Fit Center 7730 is at 4.678253 2.922545 -1.079484 ESP Fit Center 7731 is at 4.496305 3.300363 -1.079484 ESP Fit Center 7732 is at 4.715096 2.116456 -1.464898 ESP Fit Center 7733 is at 4.629038 2.530588 -1.464898 ESP Fit Center 7734 is at 4.487391 2.929145 -1.464898 ESP Fit Center 7735 is at 4.403180 2.524315 -1.826593 ESP Fit Center 7736 is at 4.252958 2.917086 -1.826593 ESP Fit Center 7737 is at 4.129829 2.524065 -2.159296 ESP Fit Center 7738 is at 3.817800 2.509978 -2.458154 ESP Fit Center 7739 is at 3.461201 2.503147 -2.718810 ESP Fit Center 7740 is at 3.053482 2.507728 -2.937463 ESP Fit Center 7741 is at 0.694114 2.492237 -3.110923 ESP Fit Center 7742 is at 2.063668 2.419849 -3.236663 ESP Fit Center 7743 is at 1.226063 2.419849 -3.236663 ESP Fit Center 7744 is at 0.919478 2.113265 -3.236663 ESP Fit Center 7745 is at 0.807260 1.694462 -3.236663 ESP Fit Center 7746 is at 1.855804 2.059820 -3.312848 ESP Fit Center 7747 is at 1.433926 2.059820 -3.312848 ESP Fit Center 7748 is at 1.222987 1.694462 -3.312848 ESP Fit Center 7749 is at -0.671558 2.853694 2.689592 ESP Fit Center 7750 is at -1.048465 2.658396 2.689592 ESP Fit Center 7751 is at -0.850333 3.143741 2.453468 ESP Fit Center 7752 is at -1.212039 2.951977 2.453468 ESP Fit Center 7753 is at -1.524065 2.686940 2.453468 ESP Fit Center 7754 is at -0.866663 3.456865 2.173993 ESP Fit Center 7755 is at -1.245818 3.283711 2.173993 ESP Fit Center 7756 is at 3.004893 4.748155 1.252345 ESP Fit Center 7757 is at 2.644471 4.956245 1.252345 ESP Fit Center 7758 is at 2.251181 5.092364 1.252345 ESP Fit Center 7759 is at 1.839237 5.151592 1.252345 ESP Fit Center 7760 is at 1.423529 5.131790 1.252345 ESP Fit Center 7761 is at 1.019080 5.033672 1.252345 ESP Fit Center 7762 is at 3.621710 4.488296 0.906573 ESP Fit Center 7763 is at 3.337125 4.785227 0.906573 ESP Fit Center 7764 is at 3.006452 5.029792 0.906573 ESP Fit Center 7765 is at 2.639203 5.214955 0.906573 ESP Fit Center 7766 is at 2.245944 5.335389 0.906573 ESP Fit Center 7767 is at 1.837988 5.387630 0.906573 ESP Fit Center 7768 is at 1.427072 5.370174 0.906573 ESP Fit Center 7769 is at 1.025017 5.283525 0.906573 ESP Fit Center 7770 is at 0.643388 5.130174 0.906573 ESP Fit Center 7771 is at 0.293165 4.914533 0.906573 ESP Fit Center 7772 is at 3.843734 4.496974 0.529528 ESP Fit Center 7773 is at 3.578110 4.807980 0.529528 ESP Fit Center 7774 is at 3.267105 5.073603 0.529528 ESP Fit Center 7775 is at 2.918376 5.287304 0.529528 ESP Fit Center 7776 is at 2.540510 5.443822 0.529528 ESP Fit Center 7777 is at 2.142812 5.539300 0.529528 ESP Fit Center 7778 is at 1.735074 5.571390 0.529528 ESP Fit Center 7779 is at 1.327336 5.539300 0.529528 ESP Fit Center 7780 is at 0.929638 5.443822 0.529528 ESP Fit Center 7781 is at 0.551772 5.287304 0.529528 ESP Fit Center 7782 is at 0.203043 5.073603 0.529528 ESP Fit Center 7783 is at -0.107962 4.807980 0.529528 ESP Fit Center 7784 is at 4.181425 4.176209 0.129632 ESP Fit Center 7785 is at 3.967856 4.535447 0.129632 ESP Fit Center 7786 is at 3.701953 4.857874 0.129632 ESP Fit Center 7787 is at 3.389947 5.135933 0.129632 ESP Fit Center 7788 is at 3.039153 5.363105 0.129632 ESP Fit Center 7789 is at 2.657792 5.534066 0.129632 ESP Fit Center 7790 is at 2.254803 5.644809 0.129632 ESP Fit Center 7791 is at 1.839633 5.692739 0.129632 ESP Fit Center 7792 is at 1.422011 5.676731 0.129632 ESP Fit Center 7793 is at 1.011728 5.597161 0.129632 ESP Fit Center 7794 is at 0.618399 5.455894 0.129632 ESP Fit Center 7795 is at 0.251244 5.256242 0.129632 ESP Fit Center 7796 is at 4.250733 4.176421 -0.284182 ESP Fit Center 7797 is at 4.042074 4.537829 -0.284182 ESP Fit Center 7798 is at 3.781880 4.864102 -0.284182 ESP Fit Center 7799 is at 3.475964 5.147951 -0.284182 ESP Fit Center 7800 is at 3.131159 5.383034 -0.284182 ESP Fit Center 7801 is at 2.755168 5.564102 -0.284182 ESP Fit Center 7802 is at 2.356390 5.687109 -0.284182 ESP Fit Center 7803 is at 1.943733 5.749307 -0.284182 ESP Fit Center 7804 is at 1.526415 5.749307 -0.284182 ESP Fit Center 7805 is at 1.113758 5.687109 -0.284182 ESP Fit Center 7806 is at 0.714980 5.564102 -0.284182 ESP Fit Center 7807 is at 0.338989 5.383034 -0.284182 ESP Fit Center 7808 is at 4.403196 3.787950 -0.702671 ESP Fit Center 7809 is at 4.250733 4.176421 -0.702671 ESP Fit Center 7810 is at 4.042074 4.537829 -0.702671 ESP Fit Center 7811 is at 3.781880 4.864102 -0.702671 ESP Fit Center 7812 is at 3.475964 5.147951 -0.702671 ESP Fit Center 7813 is at 3.131159 5.383034 -0.702671 ESP Fit Center 7814 is at 2.755168 5.564102 -0.702671 ESP Fit Center 7815 is at 2.356390 5.687109 -0.702671 ESP Fit Center 7816 is at 1.943733 5.749307 -0.702671 ESP Fit Center 7817 is at 1.526415 5.749307 -0.702671 ESP Fit Center 7818 is at 1.113758 5.687109 -0.702671 ESP Fit Center 7819 is at 0.714980 5.564102 -0.702671 ESP Fit Center 7820 is at 0.338989 5.383034 -0.702671 ESP Fit Center 7821 is at 4.432880 3.381645 -1.116485 ESP Fit Center 7822 is at 4.337654 3.788580 -1.116485 ESP Fit Center 7823 is at 4.181425 4.176209 -1.116485 ESP Fit Center 7824 is at 3.967856 4.535447 -1.116485 ESP Fit Center 7825 is at 3.701953 4.857874 -1.116485 ESP Fit Center 7826 is at 3.389947 5.135933 -1.116485 ESP Fit Center 7827 is at 3.039153 5.363105 -1.116485 ESP Fit Center 7828 is at 2.657792 5.534066 -1.116485 ESP Fit Center 7829 is at 2.254803 5.644809 -1.116485 ESP Fit Center 7830 is at 1.839633 5.692739 -1.116485 ESP Fit Center 7831 is at 1.422011 5.676731 -1.116485 ESP Fit Center 7832 is at 1.011728 5.597161 -1.116485 ESP Fit Center 7833 is at 0.618399 5.455894 -1.116485 ESP Fit Center 7834 is at 4.309431 3.372682 -1.516381 ESP Fit Center 7835 is at 4.213952 3.770380 -1.516381 ESP Fit Center 7836 is at 4.057435 4.148246 -1.516381 ESP Fit Center 7837 is at 3.843734 4.496974 -1.516381 ESP Fit Center 7838 is at 3.578110 4.807980 -1.516381 ESP Fit Center 7839 is at 3.267105 5.073603 -1.516381 ESP Fit Center 7840 is at 2.918376 5.287304 -1.516381 ESP Fit Center 7841 is at 2.540510 5.443822 -1.516381 ESP Fit Center 7842 is at 2.142812 5.539300 -1.516381 ESP Fit Center 7843 is at 1.735074 5.571390 -1.516381 ESP Fit Center 7844 is at 1.327336 5.539300 -1.516381 ESP Fit Center 7845 is at 0.929638 5.443822 -1.516381 ESP Fit Center 7846 is at 0.551772 5.287304 -1.516381 ESP Fit Center 7847 is at 4.125066 3.374749 -1.893427 ESP Fit Center 7848 is at 4.021430 3.772765 -1.893427 ESP Fit Center 7849 is at 3.852021 4.147541 -1.893427 ESP Fit Center 7850 is at 3.621710 4.488296 -1.893427 ESP Fit Center 7851 is at 3.337125 4.785227 -1.893427 ESP Fit Center 7852 is at 3.006452 5.029792 -1.893427 ESP Fit Center 7853 is at 2.639203 5.214955 -1.893427 ESP Fit Center 7854 is at 2.245944 5.335389 -1.893427 ESP Fit Center 7855 is at 1.837988 5.387630 -1.893427 ESP Fit Center 7856 is at 1.427072 5.370174 -1.893427 ESP Fit Center 7857 is at 1.025017 5.283525 -1.893427 ESP Fit Center 7858 is at 0.643388 5.130174 -1.893427 ESP Fit Center 7859 is at 3.924202 2.964944 -2.239198 ESP Fit Center 7860 is at 3.884642 3.379239 -2.239198 ESP Fit Center 7861 is at 3.767390 3.778560 -2.239198 ESP Fit Center 7862 is at 3.576686 4.148476 -2.239198 ESP Fit Center 7863 is at 3.319421 4.475615 -2.239198 ESP Fit Center 7864 is at 3.004893 4.748155 -2.239198 ESP Fit Center 7865 is at 2.644471 4.956245 -2.239198 ESP Fit Center 7866 is at 2.251181 5.092364 -2.239198 ESP Fit Center 7867 is at 1.839237 5.151592 -2.239198 ESP Fit Center 7868 is at 1.423529 5.131790 -2.239198 ESP Fit Center 7869 is at 1.019080 5.033672 -2.239198 ESP Fit Center 7870 is at 0.640510 4.860784 -2.239198 ESP Fit Center 7871 is at 3.639558 2.964944 -2.545972 ESP Fit Center 7872 is at 3.595032 3.374351 -2.545972 ESP Fit Center 7873 is at 3.463537 3.764616 -2.545972 ESP Fit Center 7874 is at 3.251220 4.117488 -2.545972 ESP Fit Center 7875 is at 2.968011 4.416469 -2.545972 ESP Fit Center 7876 is at 2.627150 4.647578 -2.545972 ESP Fit Center 7877 is at 2.244577 4.800009 -2.545972 ESP Fit Center 7878 is at 1.838181 4.866634 -2.545972 ESP Fit Center 7879 is at 1.426963 4.844339 -2.545972 ESP Fit Center 7880 is at 1.030152 4.734165 -2.545972 ESP Fit Center 7881 is at 0.666302 4.541264 -2.545972 ESP Fit Center 7882 is at 3.312370 2.964944 -2.806895 ESP Fit Center 7883 is at 3.258625 3.373178 -2.806895 ESP Fit Center 7884 is at 3.101053 3.753592 -2.806895 ESP Fit Center 7885 is at 2.850391 4.080260 -2.806895 ESP Fit Center 7886 is at 2.523722 4.330922 -2.806895 ESP Fit Center 7887 is at 2.143308 4.488495 -2.806895 ESP Fit Center 7888 is at 1.735074 4.542240 -2.806895 ESP Fit Center 7889 is at 1.326840 4.488495 -2.806895 ESP Fit Center 7890 is at 0.946426 4.330922 -2.806895 ESP Fit Center 7891 is at 2.949948 2.964944 -3.016139 ESP Fit Center 7892 is at 2.876683 3.380455 -3.016139 ESP Fit Center 7893 is at 2.665722 3.745850 -3.016139 ESP Fit Center 7894 is at 2.342511 4.017056 -3.016139 ESP Fit Center 7895 is at 1.946035 4.161361 -3.016139 ESP Fit Center 7896 is at 1.524113 4.161361 -3.016139 ESP Fit Center 7897 is at 1.127637 4.017056 -3.016139 ESP Fit Center 7898 is at 0.804426 3.745850 -3.016139 ESP Fit Center 7899 is at 2.876683 2.549432 -3.016139 ESP Fit Center 7900 is at 2.560388 2.964944 -3.169030 ESP Fit Center 7901 is at 2.449817 3.377601 -3.169030 ESP Fit Center 7902 is at 2.147731 3.679687 -3.169030 ESP Fit Center 7903 is at 1.735074 3.790258 -3.169030 ESP Fit Center 7904 is at 1.322417 3.679687 -3.169030 ESP Fit Center 7905 is at 1.020331 3.377601 -3.169030 ESP Fit Center 7906 is at 0.909760 2.964944 -3.169030 ESP Fit Center 7907 is at 2.449817 2.552286 -3.169030 ESP Fit Center 7908 is at 2.152392 2.964944 -3.262153 ESP Fit Center 7909 is at 1.943733 3.326352 -3.262153 ESP Fit Center 7910 is at 1.526415 3.326352 -3.262153 ESP Fit Center 7911 is at 1.317756 2.964944 -3.262153 ESP Fit Center 7912 is at 1.526415 2.603535 -3.262153 ESP Fit Center 7913 is at 1.943733 2.603535 -3.262153 ESP Fit Center 7914 is at 1.735074 2.964944 -3.293427 ESP Fit Center 7915 is at 1.923547 1.631443 4.369857 ESP Fit Center 7916 is at 2.340865 1.631443 4.338583 ESP Fit Center 7917 is at 2.132206 1.992851 4.338583 ESP Fit Center 7918 is at 1.714887 1.992851 4.338583 ESP Fit Center 7919 is at 1.506228 1.631443 4.338583 ESP Fit Center 7920 is at 1.714887 1.270035 4.338583 ESP Fit Center 7921 is at 2.132206 1.270035 4.338583 ESP Fit Center 7922 is at 2.748861 1.631443 4.245461 ESP Fit Center 7923 is at 2.638290 2.044100 4.245461 ESP Fit Center 7924 is at 2.336204 2.346186 4.245461 ESP Fit Center 7925 is at 1.923547 2.456757 4.245461 ESP Fit Center 7926 is at 1.510889 2.346186 4.245461 ESP Fit Center 7927 is at 1.208803 2.044100 4.245461 ESP Fit Center 7928 is at 1.098232 1.631443 4.245461 ESP Fit Center 7929 is at 1.208803 1.218786 4.245461 ESP Fit Center 7930 is at 1.510889 0.916700 4.245461 ESP Fit Center 7931 is at 1.923547 0.806129 4.245461 ESP Fit Center 7932 is at 2.336204 0.916700 4.245461 ESP Fit Center 7933 is at 2.638290 1.218786 4.245461 ESP Fit Center 7934 is at 3.138421 1.631443 4.092570 ESP Fit Center 7935 is at 3.065155 2.046955 4.092570 ESP Fit Center 7936 is at 2.854194 2.412349 4.092570 ESP Fit Center 7937 is at 2.530984 2.683555 4.092570 ESP Fit Center 7938 is at 2.134507 2.827861 4.092570 ESP Fit Center 7939 is at 1.712586 2.827861 4.092570 ESP Fit Center 7940 is at 1.316109 2.683555 4.092570 ESP Fit Center 7941 is at 0.992899 2.412349 4.092570 ESP Fit Center 7942 is at 0.781938 2.046955 4.092570 ESP Fit Center 7943 is at 0.708672 1.631443 4.092570 ESP Fit Center 7944 is at 0.781938 1.215931 4.092570 ESP Fit Center 7945 is at 0.992899 0.850537 4.092570 ESP Fit Center 7946 is at 1.316109 0.579331 4.092570 ESP Fit Center 7947 is at 1.712586 0.435025 4.092570 ESP Fit Center 7948 is at 2.854194 0.850537 4.092570 ESP Fit Center 7949 is at 3.065155 1.215931 4.092570 ESP Fit Center 7950 is at 3.500843 1.631443 3.883325 ESP Fit Center 7951 is at 3.447098 2.039677 3.883325 ESP Fit Center 7952 is at 3.289525 2.420091 3.883325 ESP Fit Center 7953 is at 3.038863 2.746760 3.883325 ESP Fit Center 7954 is at 2.712195 2.997422 3.883325 ESP Fit Center 7955 is at 2.331781 3.154994 3.883325 ESP Fit Center 7956 is at 1.923547 3.208739 3.883325 ESP Fit Center 7957 is at 1.515312 3.154994 3.883325 ESP Fit Center 7958 is at 1.134898 2.997422 3.883325 ESP Fit Center 7959 is at 0.808230 2.746760 3.883325 ESP Fit Center 7960 is at 0.557568 2.420091 3.883325 ESP Fit Center 7961 is at 0.399995 2.039677 3.883325 ESP Fit Center 7962 is at 0.346250 1.631443 3.883325 ESP Fit Center 7963 is at 0.399995 1.223209 3.883325 ESP Fit Center 7964 is at 0.557568 0.842795 3.883325 ESP Fit Center 7965 is at 0.808230 0.516126 3.883325 ESP Fit Center 7966 is at 1.134898 0.265464 3.883325 ESP Fit Center 7967 is at 3.447098 1.223209 3.883325 ESP Fit Center 7968 is at 3.828030 1.631443 3.622402 ESP Fit Center 7969 is at 3.783504 2.040851 3.622402 ESP Fit Center 7970 is at 3.652009 2.431115 3.622402 ESP Fit Center 7971 is at 3.439693 2.783987 3.622402 ESP Fit Center 7972 is at 3.156483 3.082968 3.622402 ESP Fit Center 7973 is at 2.815623 3.314077 3.622402 ESP Fit Center 7974 is at 2.433050 3.466508 3.622402 ESP Fit Center 7975 is at 2.026653 3.533134 3.622402 ESP Fit Center 7976 is at 1.615435 3.510838 3.622402 ESP Fit Center 7977 is at 1.218624 3.400664 3.622402 ESP Fit Center 7978 is at 0.854775 3.207763 3.622402 ESP Fit Center 7979 is at 0.540900 2.941155 3.622402 ESP Fit Center 7980 is at 0.291676 2.613307 3.622402 ESP Fit Center 7981 is at 0.118757 2.239548 3.622402 ESP Fit Center 7982 is at 0.030227 1.837354 3.622402 ESP Fit Center 7983 is at 0.030227 1.425532 3.622402 ESP Fit Center 7984 is at 0.118757 1.023338 3.622402 ESP Fit Center 7985 is at 0.291676 0.649579 3.622402 ESP Fit Center 7986 is at 0.854775 0.055123 3.622402 ESP Fit Center 7987 is at 4.112675 1.631443 3.315628 ESP Fit Center 7988 is at 4.073114 2.045738 3.315628 ESP Fit Center 7989 is at 3.955863 2.445060 3.315628 ESP Fit Center 7990 is at 3.765158 2.814975 3.315628 ESP Fit Center 7991 is at 3.507893 3.142114 3.315628 ESP Fit Center 7992 is at 3.193365 3.414654 3.315628 ESP Fit Center 7993 is at 2.832943 3.622744 3.315628 ESP Fit Center 7994 is at 2.439653 3.758863 3.315628 ESP Fit Center 7995 is at 2.027709 3.818092 3.315628 ESP Fit Center 7996 is at 1.612001 3.798289 3.315628 ESP Fit Center 7997 is at 1.207553 3.700171 3.315628 ESP Fit Center 7998 is at 0.828982 3.527284 3.315628 ESP Fit Center 7999 is at 0.489972 3.285876 3.315628 ESP Fit Center 8000 is at 0.202776 2.984672 3.315628 ESP Fit Center 8001 is at -0.022228 2.634560 3.315628 ESP Fit Center 8002 is at -0.176907 2.248192 3.315628 ESP Fit Center 8003 is at 4.348418 1.631443 2.969857 ESP Fit Center 8004 is at 4.313538 2.041248 2.969857 ESP Fit Center 8005 is at 4.209903 2.439264 2.969857 ESP Fit Center 8006 is at 4.040493 2.814040 2.969857 ESP Fit Center 8007 is at 3.810183 3.154796 2.969857 ESP Fit Center 8008 is at 3.525598 3.451727 2.969857 ESP Fit Center 8009 is at 3.194924 3.696291 2.969857 ESP Fit Center 8010 is at 2.827675 3.881454 2.969857 ESP Fit Center 8011 is at 2.434417 4.001888 2.969857 ESP Fit Center 8012 is at 2.026461 4.054129 2.969857 ESP Fit Center 8013 is at 1.615545 4.036674 2.969857 ESP Fit Center 8014 is at 1.213489 3.950024 2.969857 ESP Fit Center 8015 is at 0.831860 3.796673 2.969857 ESP Fit Center 8016 is at 0.481638 3.581032 2.969857 ESP Fit Center 8017 is at 0.172896 3.309306 2.969857 ESP Fit Center 8018 is at -0.085483 2.989310 2.969857 ESP Fit Center 8019 is at -0.286065 2.630250 2.969857 ESP Fit Center 8020 is at 4.497903 2.039181 2.592812 ESP Fit Center 8021 is at 4.402424 2.436879 2.592812 ESP Fit Center 8022 is at 4.245907 2.814745 2.592812 ESP Fit Center 8023 is at 4.032206 3.163474 2.592812 ESP Fit Center 8024 is at 3.766583 3.474479 2.592812 ESP Fit Center 8025 is at 3.455577 3.740103 2.592812 ESP Fit Center 8026 is at 3.106849 3.953804 2.592812 ESP Fit Center 8027 is at 2.728983 4.110321 2.592812 ESP Fit Center 8028 is at 2.331285 4.205800 2.592812 ESP Fit Center 8029 is at 1.923547 4.237889 2.592812 ESP Fit Center 8030 is at 4.621353 2.048145 2.192915 ESP Fit Center 8031 is at 4.526126 2.455079 2.192915 ESP Fit Center 8032 is at 4.369898 2.842709 2.192915 ESP Fit Center 8033 is at 4.156329 3.201947 2.192915 ESP Fit Center 8034 is at 3.890425 3.524374 2.192915 ESP Fit Center 8035 is at 3.578420 3.802432 2.192915 ESP Fit Center 8036 is at -0.663724 0.313214 3.787437 ESP Fit Center 8037 is at -0.255224 0.313214 3.759495 ESP Fit Center 8038 is at -0.459474 0.666986 3.759495 ESP Fit Center 8039 is at -0.867974 0.666986 3.759495 ESP Fit Center 8040 is at -1.072223 0.313214 3.759495 ESP Fit Center 8041 is at -0.867974 -0.040557 3.759495 ESP Fit Center 8042 is at -0.459474 -0.040557 3.759495 ESP Fit Center 8043 is at 0.037229 0.717909 3.676189 ESP Fit Center 8044 is at -0.259028 1.014167 3.676189 ESP Fit Center 8045 is at -0.663724 1.122605 3.676189 ESP Fit Center 8046 is at -1.068419 1.014167 3.676189 ESP Fit Center 8047 is at -1.364676 0.717909 3.676189 ESP Fit Center 8048 is at -1.473114 0.313214 3.676189 ESP Fit Center 8049 is at -1.068419 -0.387738 3.676189 ESP Fit Center 8050 is at -0.066122 1.348291 3.539071 ESP Fit Center 8051 is at -0.456179 1.490260 3.539071 ESP Fit Center 8052 is at -0.871268 1.490260 3.539071 ESP Fit Center 8053 is at -1.261325 1.348291 3.539071 ESP Fit Center 8054 is at -1.579302 1.081476 3.539071 ESP Fit Center 8055 is at -1.786847 0.721998 3.539071 ESP Fit Center 8056 is at -0.346586 1.839363 3.350695 ESP Fit Center 8057 is at -0.770097 1.868332 3.350695 ESP Fit Center 8058 is at -1.185718 1.781965 3.350695 ESP Fit Center 8059 is at -1.562625 1.586668 3.350695 ESP Fit Center 8060 is at -1.872865 1.296924 3.350695 ESP Fit Center 8061 is at -0.561224 2.203701 3.114571 ESP Fit Center 8062 is at -0.970020 2.181537 3.114571 ESP Fit Center 8063 is at -1.364493 2.072012 3.114571 ESP Fit Center 8064 is at -1.726199 1.880248 3.114571 ESP Fit Center 8065 is at -0.975750 2.483406 2.835096 ESP Fit Center 8066 is at -1.380823 2.385136 2.835096 ESP Fit Center 8067 is at -1.759977 2.211982 2.835096 ESP Fit Center 8068 is at -1.767132 2.501695 2.517478 ESP Fit Center 8069 is at -2.065182 0.768301 3.512455 ESP Fit Center 8070 is at -2.469878 0.659863 3.512455 ESP Fit Center 8071 is at -2.272727 1.135956 3.375337 ESP Fit Center 8072 is at -2.662784 0.993987 3.375337 ESP Fit Center 8073 is at -2.980761 0.727173 3.375337 ESP Fit Center 8074 is at -2.171555 1.514029 3.186962 ESP Fit Center 8075 is at -2.587177 1.427662 3.186962 ESP Fit Center 8076 is at -2.964084 1.232364 3.186962 ESP Fit Center 8077 is at -3.274324 0.942620 3.186962 ESP Fit Center 8078 is at -2.371478 1.827234 2.950837 ESP Fit Center 8079 is at -2.765952 1.717709 2.950837 ESP Fit Center 8080 is at -3.127658 1.525945 2.950837 ESP Fit Center 8081 is at -3.439683 1.260907 2.950837 ESP Fit Center 8082 is at -3.687439 0.934990 2.950837 ESP Fit Center 8083 is at -2.377209 2.129102 2.671363 ESP Fit Center 8084 is at -2.782281 2.030833 2.671363 ESP Fit Center 8085 is at -3.161436 1.857678 2.671363 ESP Fit Center 8086 is at -2.376492 2.389969 2.353745 ESP Fit Center 8087 is at -3.163434 2.003015 2.597338 ESP Fit Center 8088 is at -3.553490 1.861046 2.597338 ESP Fit Center 8089 is at -2.638751 2.352119 2.408962 ESP Fit Center 8090 is at -3.062262 2.381088 2.408962 ESP Fit Center 8091 is at -3.477883 2.294721 2.408962 ESP Fit Center 8092 is at -3.854790 2.099423 2.408962 ESP Fit Center 8093 is at -2.449387 2.650224 2.172838 ESP Fit Center 8094 is at -2.853389 2.716457 2.172838 ESP Fit Center 8095 is at -3.262185 2.694293 2.172838 ESP Fit Center 8096 is at -3.656658 2.584768 2.172838 ESP Fit Center 8097 is at -3.672988 2.897892 1.893364 ESP Fit Center 8098 is at -4.052143 2.724737 1.893364 ESP Fit Center 8099 is at -4.059297 3.014450 1.575745 ESP Fit Center 8100 is at -2.748344 -0.351076 -2.905930 ESP Fit Center 8101 is at -2.358287 -0.209107 -2.905930 ESP Fit Center 8102 is at -3.360584 0.125017 -3.043048 ESP Fit Center 8103 is at -2.955889 0.016579 -3.043048 ESP Fit Center 8104 is at -2.424753 2.716211 2.144992 ESP Fit Center 8105 is at -2.217208 3.083866 2.007874 ESP Fit Center 8106 is at -2.632298 3.083866 2.007874 ESP Fit Center 8107 is at -3.022355 2.941897 2.007874 ESP Fit Center 8108 is at -2.531126 3.461939 1.819498 ESP Fit Center 8109 is at -2.946747 3.375572 1.819498 ESP Fit Center 8110 is at -3.323655 3.180274 1.819498 ESP Fit Center 8111 is at -2.322254 3.797308 1.583374 ESP Fit Center 8112 is at -2.731049 3.775144 1.583374 ESP Fit Center 8113 is at -3.125522 3.665619 1.583374 ESP Fit Center 8114 is at -3.487228 3.473854 1.583374 ESP Fit Center 8115 is at -3.799254 3.208817 1.583374 ESP Fit Center 8116 is at -2.320429 4.096845 1.303899 ESP Fit Center 8117 is at -2.736779 4.077012 1.303899 ESP Fit Center 8118 is at -3.141852 3.978742 1.303899 ESP Fit Center 8119 is at -3.521007 3.805588 1.303899 ESP Fit Center 8120 is at -3.860540 3.563808 1.303899 ESP Fit Center 8121 is at -4.148181 3.262139 1.303899 ESP Fit Center 8122 is at -2.320734 4.355522 0.986281 ESP Fit Center 8123 is at -2.736062 4.337879 0.986281 ESP Fit Center 8124 is at -3.142435 4.250299 0.986281 ESP Fit Center 8125 is at -3.528162 4.095301 0.986281 ESP Fit Center 8126 is at -3.882145 3.877345 0.986281 ESP Fit Center 8127 is at -4.194202 3.602700 0.986281 ESP Fit Center 8128 is at -4.455355 3.279268 0.986281 ESP Fit Center 8129 is at -2.424753 4.570476 0.636435 ESP Fit Center 8130 is at -2.841441 4.537682 0.636435 ESP Fit Center 8131 is at -3.247868 4.440108 0.636435 ESP Fit Center 8132 is at -3.634027 4.280155 0.636435 ESP Fit Center 8133 is at -3.990411 4.061763 0.636435 ESP Fit Center 8134 is at -4.308242 3.790310 0.636435 ESP Fit Center 8135 is at -4.579696 3.472478 0.636435 ESP Fit Center 8136 is at -2.527993 4.731718 0.260879 ESP Fit Center 8137 is at -2.938201 4.686582 0.260879 ESP Fit Center 8138 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8648 is at -5.848913 2.697497 1.851292 ESP Fit Center 8649 is at -6.205809 2.475042 1.851292 ESP Fit Center 8650 is at -6.510620 2.185298 1.851292 ESP Fit Center 8651 is at -6.750866 1.840127 1.851292 ESP Fit Center 8652 is at -6.916712 1.453660 1.851292 ESP Fit Center 8653 is at -7.001368 1.041720 1.851292 ESP Fit Center 8654 is at -7.001368 0.621171 1.851292 ESP Fit Center 8655 is at -6.916712 0.209231 1.851292 ESP Fit Center 8656 is at -6.750866 -0.177236 1.851292 ESP Fit Center 8657 is at -4.401872 3.023136 1.472140 ESP Fit Center 8658 is at -4.826261 3.084153 1.472140 ESP Fit Center 8659 is at -5.254528 3.063753 1.472140 ESP Fit Center 8660 is at -5.671195 2.962670 1.472140 ESP Fit Center 8661 is at -6.061202 2.784560 1.472140 ESP Fit Center 8662 is at -6.410453 2.535859 1.472140 ESP Fit Center 8663 is at -6.706327 2.225556 1.472140 ESP Fit Center 8664 is at -6.938128 1.864867 1.472140 ESP Fit Center 8665 is at -7.097479 1.466826 1.472140 ESP Fit Center 8666 is at -7.178621 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Center 8685 is at -6.476261 2.669952 0.651292 ESP Fit Center 8686 is at -6.772077 2.374136 0.651292 ESP Fit Center 8687 is at -7.012032 2.031446 0.651292 ESP Fit Center 8688 is at -7.188833 1.652294 0.651292 ESP Fit Center 8689 is at -7.297109 1.248201 0.651292 ESP Fit Center 8690 is at -7.333571 0.831446 0.651292 ESP Fit Center 8691 is at -7.297109 0.414690 0.651292 ESP Fit Center 8692 is at -6.235637 2.803992 0.234536 ESP Fit Center 8693 is at -6.566924 2.539799 0.234536 ESP Fit Center 8694 is at -6.845714 2.220699 0.234536 ESP Fit Center 8695 is at -7.063045 1.856947 0.234536 ESP Fit Center 8696 is at -7.211934 1.460234 0.234536 ESP Fit Center 8697 is at -6.188213 2.820997 -0.674916 ESP Fit Center 8698 is at -6.519499 2.556804 -0.674916 ESP Fit Center 8699 is at -6.798289 2.237704 -0.674916 ESP Fit Center 8700 is at -7.015621 1.873952 -0.674916 ESP Fit Center 8701 is at -5.706995 3.103713 -1.091672 ESP Fit Center 8702 is at -6.086146 2.926912 -1.091672 ESP Fit Center 8703 is at 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Center 8938 is at -3.914231 -5.060901 1.247299 ESP Fit Center 8939 is at -3.490926 -5.041890 1.247299 ESP Fit Center 8940 is at -3.077818 -4.947601 1.247299 ESP Fit Center 8941 is at -2.688185 -4.781064 1.247299 ESP Fit Center 8942 is at -2.334549 -4.547631 1.247299 ESP Fit Center 8943 is at -2.028278 -4.254806 1.247299 ESP Fit Center 8944 is at -5.886653 -3.899742 0.830543 ESP Fit Center 8945 is at -5.646698 -4.242432 0.830543 ESP Fit Center 8946 is at -5.350882 -4.538249 0.830543 ESP Fit Center 8947 is at -5.008192 -4.778203 0.830543 ESP Fit Center 8948 is at -4.629040 -4.955004 0.830543 ESP Fit Center 8949 is at -4.224947 -5.063281 0.830543 ESP Fit Center 8950 is at -3.808192 -5.099742 0.830543 ESP Fit Center 8951 is at -3.391436 -5.063281 0.830543 ESP Fit Center 8952 is at -2.987343 -4.955004 0.830543 ESP Fit Center 8953 is at -2.608192 -4.778203 0.830543 ESP Fit Center 8954 is at -2.265501 -4.538249 0.830543 ESP Fit Center 8955 is at -1.969685 -4.242432 0.830543 ESP Fit Center 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is at -3.079996 -4.387889 -0.712147 ESP Fit Center 8993 is at -2.710311 -4.174451 -0.712147 ESP Fit Center 8994 is at -2.399814 -3.881511 -0.712147 ESP Fit Center 8995 is at -4.324807 -4.153359 -1.007964 ESP Fit Center 8996 is at -3.913468 -4.238836 -1.007964 ESP Fit Center 8997 is at -3.494322 -4.210166 -1.007964 ESP Fit Center 8998 is at -3.098454 -4.069474 -1.007964 ESP Fit Center 8999 is at -2.755223 -3.827196 -1.007964 ESP Fit Center 9000 is at -3.599814 -3.881511 -1.247918 ESP Fit Center 9001 is at -3.208192 -3.738973 -1.247918 ESP Fit Center 9002 is at -1.828091 -1.869926 4.083015 ESP Fit Center 9003 is at -1.411335 -1.869926 4.046554 ESP Fit Center 9004 is at -1.619713 -1.509006 4.046554 ESP Fit Center 9005 is at -2.244846 -1.869926 4.046554 ESP Fit Center 9006 is at -2.036468 -2.230847 4.046554 ESP Fit Center 9007 is at -1.619713 -2.230847 4.046554 ESP Fit Center 9008 is at -1.007242 -1.869926 3.938278 ESP Fit Center 9009 is at -1.117215 -1.459502 3.938278 ESP Fit Center 9010 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-2.344706 -3.323543 3.521522 ESP Fit Center 9029 is at -1.933368 -3.409020 3.521522 ESP Fit Center 9030 is at -1.514221 -3.380350 3.521522 ESP Fit Center 9031 is at -1.118353 -3.239658 3.521522 ESP Fit Center 9032 is at -0.775123 -2.997380 3.521522 ESP Fit Center 9033 is at -0.509986 -2.671484 3.521522 ESP Fit Center 9034 is at -0.342608 -2.286139 3.521522 ESP Fit Center 9035 is at 0.010416 -1.869926 3.225706 ESP Fit Center 9036 is at -2.747344 -3.462120 3.225706 ESP Fit Center 9037 is at -2.355380 -3.631197 3.225706 ESP Fit Center 9038 is at -1.934990 -3.705323 3.225706 ESP Fit Center 9039 is at -1.508837 -3.680502 3.225706 ESP Fit Center 9040 is at -1.099895 -3.558073 3.225706 ESP Fit Center 9041 is at -0.730211 -3.344635 3.225706 ESP Fit Center 9042 is at -0.419713 -3.051696 3.225706 ESP Fit Center 9043 is at -0.185141 -2.695047 3.225706 ESP Fit Center 9044 is at -0.039141 -2.293915 3.225706 ESP Fit Center 9045 is at -2.743433 -3.735978 2.883015 ESP Fit Center 9046 is at -2.349062 -3.882037 2.883015 ESP Fit Center 9047 is at -1.933363 -3.945720 2.883015 ESP Fit Center 9048 is at -1.513354 -3.924419 2.883015 ESP Fit Center 9049 is at -1.106230 -3.819008 2.883015 ESP Fit Center 9050 is at -0.728660 -3.633800 2.883015 ESP Fit Center 9051 is at -0.396100 -3.376380 2.883015 ESP Fit Center 9052 is at -0.122166 -3.057285 2.883015 ESP Fit Center 9053 is at 0.081927 -2.689580 2.883015 ESP Fit Center 9054 is at -2.565715 -4.001151 2.503864 ESP Fit Center 9055 is at -2.149048 -4.102233 2.503864 ESP Fit Center 9056 is at -1.720781 -4.122634 2.503864 ESP Fit Center 9057 is at -1.296392 -4.061616 2.503864 ESP Fit Center 9058 is at -0.891221 -3.921385 2.503864 ESP Fit Center 9059 is at -0.519910 -3.707009 2.503864 ESP Fit Center 9060 is at -0.195881 -3.426236 2.503864 ESP Fit Center 9061 is at 0.069157 -3.089213 2.503864 ESP Fit Center 9062 is at -2.354027 -4.174206 2.099771 ESP Fit Center 9063 is at -1.934130 -4.231085 2.099771 ESP Fit Center 9064 is at -1.510825 -4.212075 2.099771 ESP Fit Center 9065 is at -1.097717 -4.117785 2.099771 ESP Fit Center 9066 is at -0.708084 -3.951248 2.099771 ESP Fit Center 9067 is at -0.354448 -3.717815 2.099771 ESP Fit Center 9068 is at -0.048177 -3.424990 2.099771 ESP Fit Center 9069 is at -1.828091 -4.269926 1.683015 ESP Fit Center 9070 is at -1.411335 -4.233465 1.683015 ESP Fit Center 9071 is at -1.007242 -4.125189 1.683015 ESP Fit Center 9072 is at -0.628091 -3.948387 1.683015 ESP Fit Center 9073 is at -0.285400 -3.708433 1.683015 ESP Fit Center 9074 is at 0.010416 -3.412617 1.683015 ESP Fit Center 9075 is at -1.934130 -4.231085 1.266260 ESP Fit Center 9076 is at -1.510825 -4.212075 1.266260 ESP Fit Center 9077 is at -1.097717 -4.117785 1.266260 ESP Fit Center 9078 is at -0.708084 -3.951248 1.266260 ESP Fit Center 9079 is at -0.354448 -3.717815 1.266260 ESP Fit Center 9080 is at -0.048177 -3.424990 1.266260 ESP Fit Center 9081 is at -1.720781 -4.122634 0.862167 ESP Fit Center 9082 is at -1.296392 -4.061616 0.862167 ESP Fit Center 9083 is at -0.891221 -3.921385 0.862167 ESP Fit Center 9084 is at -0.519910 -3.707009 0.862167 ESP Fit Center 9085 is at -0.195881 -3.426236 0.862167 ESP Fit Center 9086 is at -1.106230 -3.819008 0.483015 ESP Fit Center 9087 is at -0.728660 -3.633800 0.483015 ESP Fit Center 9088 is at -4.609344 -3.810808 -1.555042 ESP Fit Center 9089 is at -4.189447 -3.867687 -1.555042 ESP Fit Center 9090 is at -3.766142 -3.848676 -1.555042 ESP Fit Center 9091 is at -3.353034 -3.754387 -1.555042 ESP Fit Center 9092 is at -2.963401 -3.587850 -1.555042 ESP Fit Center 9093 is at -2.609765 -3.354417 -1.555042 ESP Fit Center 9094 is at -4.821032 -3.637753 -1.959135 ESP Fit Center 9095 is at -4.404365 -3.738835 -1.959135 ESP Fit Center 9096 is at -3.976098 -3.759236 -1.959135 ESP Fit Center 9097 is at -3.551709 -3.698218 -1.959135 ESP Fit Center 9098 is at -3.146538 -3.557987 -1.959135 ESP Fit Center 9099 is at -2.775227 -3.343611 -1.959135 ESP Fit Center 9100 is at -5.355646 -3.150125 -2.338286 ESP Fit Center 9101 is at -4.998750 -3.372580 -2.338286 ESP Fit Center 9102 is at -4.604379 -3.518639 -2.338286 ESP Fit Center 9103 is at -4.188680 -3.582322 -2.338286 ESP Fit Center 9104 is at -3.768671 -3.561021 -2.338286 ESP Fit Center 9105 is at -3.361547 -3.455610 -2.338286 ESP Fit Center 9106 is at -2.983977 -3.270402 -2.338286 ESP Fit Center 9107 is at -5.619458 -2.516804 -2.680977 ESP Fit Center 9108 is at -5.345067 -2.843810 -2.680977 ESP Fit Center 9109 is at -5.002661 -3.098722 -2.680977 ESP Fit Center 9110 is at -4.610697 -3.267798 -2.680977 ESP Fit Center 9111 is at -4.190307 -3.341925 -2.680977 ESP Fit Center 9112 is at -3.764154 -3.317104 -2.680977 ESP Fit Center 9113 is at -3.355212 -3.194675 -2.680977 ESP Fit Center 9114 is at -2.985528 -2.981237 -2.680977 ESP Fit Center 9115 is at -2.597925 -1.090315 -2.976793 ESP Fit Center 9116 is at -2.765303 -0.704971 -2.976793 ESP Fit Center 9117 is at -3.030440 -0.379075 -2.976793 ESP Fit Center 9118 is at -3.373670 -0.136796 -2.976793 ESP Fit Center 9119 is at -5.498381 -2.121138 -2.976793 ESP Fit Center 9120 is at -5.280090 -2.480102 -2.976793 ESP Fit Center 9121 is at -4.973047 -2.766860 -2.976793 ESP Fit Center 9122 is at -4.600023 -2.960145 -2.976793 ESP Fit Center 9123 is at -4.188685 -3.045622 -2.976793 ESP Fit Center 9124 is at -3.769538 -3.016952 -2.976793 ESP Fit Center 9125 is at -3.373670 -2.876260 -2.976793 ESP Fit Center 9126 is at -3.030440 -2.633982 -2.976793 ESP Fit Center 9127 is at -2.883408 -1.506528 -3.216747 ESP Fit Center 9128 is at -2.955776 -1.096104 -3.216747 ESP Fit Center 9129 is at -3.164154 -0.735183 -3.216747 ESP Fit Center 9130 is at -3.483408 -0.467298 -3.216747 ESP Fit Center 9131 is at -3.875030 -0.324759 -3.216747 ESP Fit Center 9132 is at -4.291785 -0.324759 -3.216747 ESP Fit Center 9133 is at -4.683408 -0.467298 -3.216747 ESP Fit Center 9134 is at -5.002661 -0.735183 -3.216747 ESP Fit Center 9135 is at -5.211039 -1.096104 -3.216747 ESP Fit Center 9136 is at -5.283408 -1.506528 -3.216747 ESP Fit Center 9137 is at -5.211039 -1.916953 -3.216747 ESP Fit Center 9138 is at -5.002661 -2.277873 -3.216747 ESP Fit Center 9139 is at -4.683408 -2.545759 -3.216747 ESP Fit Center 9140 is at -4.291785 -2.688298 -3.216747 ESP Fit Center 9141 is at -3.875030 -2.688298 -3.216747 ESP Fit Center 9142 is at -3.483408 -2.545759 -3.216747 ESP Fit Center 9143 is at -3.164154 -2.277873 -3.216747 ESP Fit Center 9144 is at -2.955776 -1.916953 -3.216747 ESP Fit Center 9145 is at -3.262559 -1.506528 -3.393549 ESP Fit Center 9146 is at -3.372532 -1.096104 -3.393549 ESP Fit Center 9147 is at -3.672983 -0.795653 -3.393549 ESP Fit Center 9148 is at -4.083408 -0.685680 -3.393549 ESP Fit Center 9149 is at -4.493832 -0.795653 -3.393549 ESP Fit Center 9150 is at -4.794283 -1.096104 -3.393549 ESP Fit Center 9151 is at -4.904256 -1.506528 -3.393549 ESP Fit Center 9152 is at -4.794283 -1.916953 -3.393549 ESP Fit Center 9153 is at -4.493832 -2.217404 -3.393549 ESP Fit Center 9154 is at -4.083408 -2.327377 -3.393549 ESP Fit Center 9155 is at -3.672983 -2.217404 -3.393549 ESP Fit Center 9156 is at -3.372532 -1.916953 -3.393549 ESP Fit Center 9157 is at -3.666652 -1.506528 -3.501825 ESP Fit Center 9158 is at -3.875030 -1.145607 -3.501825 ESP Fit Center 9159 is at -4.291785 -1.145607 -3.501825 ESP Fit Center 9160 is at -4.500163 -1.506528 -3.501825 ESP Fit Center 9161 is at -4.291785 -1.867449 -3.501825 ESP Fit Center 9162 is at -3.875030 -1.867449 -3.501825 ESP Fit Center 9163 is at -4.083408 -1.506528 -3.538286 ESP Fit Center 9164 is at -4.362005 -1.519769 4.178084 ESP Fit Center 9165 is at -3.945250 -1.519769 4.141623 ESP Fit Center 9166 is at -4.153627 -1.158848 4.141623 ESP Fit Center 9167 is at -4.570383 -1.158848 4.141623 ESP Fit Center 9168 is at -4.778761 -1.519769 4.141623 ESP Fit Center 9169 is at -4.570383 -1.880690 4.141623 ESP Fit Center 9170 is at -4.153627 -1.880690 4.141623 ESP Fit Center 9171 is at -3.541157 -1.519769 4.033347 ESP Fit Center 9172 is at -3.651130 -1.109345 4.033347 ESP Fit Center 9173 is at -3.951581 -0.808893 4.033347 ESP Fit Center 9174 is at -4.362005 -0.698920 4.033347 ESP Fit Center 9175 is at -4.772429 -0.808893 4.033347 ESP Fit Center 9176 is at -5.072881 -1.109345 4.033347 ESP Fit Center 9177 is at -5.182854 -1.519769 4.033347 ESP Fit Center 9178 is at -5.072881 -1.930193 4.033347 ESP Fit Center 9179 is at -4.772429 -2.230644 4.033347 ESP Fit Center 9180 is at -4.362005 -2.340617 4.033347 ESP Fit Center 9181 is at -3.951581 -2.230644 4.033347 ESP Fit Center 9182 is at -3.651130 -1.930193 4.033347 ESP Fit Center 9183 is at -3.762005 -0.480538 3.856545 ESP Fit Center 9184 is at -4.153627 -0.338000 3.856545 ESP Fit Center 9185 is at -4.570383 -0.338000 3.856545 ESP Fit Center 9186 is at -4.962005 -0.480538 3.856545 ESP Fit Center 9187 is at -5.281259 -0.748424 3.856545 ESP Fit Center 9188 is at -5.489636 -1.109345 3.856545 ESP Fit Center 9189 is at -5.562005 -1.519769 3.856545 ESP Fit Center 9190 is at -5.489636 -1.930193 3.856545 ESP Fit Center 9191 is at -5.281259 -2.291114 3.856545 ESP Fit Center 9192 is at -4.962005 -2.558999 3.856545 ESP Fit Center 9193 is at -4.570383 -2.701538 3.856545 ESP Fit Center 9194 is at -4.153627 -2.701538 3.856545 ESP Fit Center 9195 is at -3.762005 -2.558999 3.856545 ESP Fit Center 9196 is at -3.442752 -2.291114 3.856545 ESP Fit Center 9197 is at -4.048136 -0.009345 3.616591 ESP Fit Center 9198 is at -4.467282 0.019325 3.616591 ESP Fit Center 9199 is at -4.878621 -0.066152 3.616591 ESP Fit Center 9200 is at -5.251644 -0.259437 3.616591 ESP Fit Center 9201 is at -5.558687 -0.546196 3.616591 ESP Fit Center 9202 is at -5.776978 -0.905159 3.616591 ESP Fit Center 9203 is at -5.890327 -1.309706 3.616591 ESP Fit Center 9204 is at -5.890327 -1.729832 3.616591 ESP Fit Center 9205 is at -5.776978 -2.134378 3.616591 ESP Fit Center 9206 is at -5.558687 -2.493342 3.616591 ESP Fit Center 9207 is at -5.251644 -2.780100 3.616591 ESP Fit Center 9208 is at -4.878621 -2.973386 3.616591 ESP Fit Center 9209 is at -4.467282 -3.058863 3.616591 ESP Fit Center 9210 is at -4.048136 -3.030192 3.616591 ESP Fit Center 9211 is at -4.042752 0.290807 3.320775 ESP Fit Center 9212 is at -4.468905 0.315627 3.320775 ESP Fit Center 9213 is at -4.889295 0.241501 3.320775 ESP Fit Center 9214 is at -5.281259 0.072425 3.320775 ESP Fit Center 9215 is at -5.623665 -0.182488 3.320775 ESP Fit Center 9216 is at -5.898055 -0.509493 3.320775 ESP Fit Center 9217 is at -6.089636 -0.890963 3.320775 ESP Fit Center 9218 is at -6.188081 -1.306331 3.320775 ESP Fit Center 9219 is at -6.188081 -1.733206 3.320775 ESP Fit Center 9220 is at -6.089636 -2.148575 3.320775 ESP Fit Center 9221 is at -5.898055 -2.530045 3.320775 ESP Fit Center 9222 is at -5.623665 -2.857050 3.320775 ESP Fit Center 9223 is at -5.281259 -3.111962 3.320775 ESP Fit Center 9224 is at -4.889295 -3.281039 3.320775 ESP Fit Center 9225 is at -5.277347 0.346283 2.978084 ESP Fit Center 9226 is at -5.634244 0.123828 2.978084 ESP Fit Center 9227 is at -5.939054 -0.165917 2.978084 ESP Fit Center 9228 is at -6.179301 -0.511088 2.978084 ESP Fit Center 9229 is at -6.345146 -0.897554 2.978084 ESP Fit Center 9230 is at -6.429802 -1.309494 2.978084 ESP Fit Center 9231 is at -6.429802 -1.730043 2.978084 ESP Fit Center 9232 is at -6.345146 -2.141983 2.978084 ESP Fit Center 9233 is at -6.179301 -2.528450 2.978084 ESP Fit Center 9234 is at -5.939054 -2.873621 2.978084 ESP Fit Center 9235 is at -5.634244 -3.163365 2.978084 ESP Fit Center 9236 is at -5.277347 -3.385821 2.978084 ESP Fit Center 9237 is at -6.134761 -0.125658 2.598933 ESP Fit Center 9238 is at -6.366562 -0.486348 2.598933 ESP Fit Center 9239 is at -6.525914 -0.884388 2.598933 ESP Fit Center 9240 is at -6.607055 -1.305393 2.598933 ESP Fit Center 9241 is at -6.607055 -1.734145 2.598933 ESP Fit Center 9242 is at -6.525914 -2.155150 2.598933 ESP Fit Center 9243 is at -6.366562 -2.553190 2.598933 ESP Fit Center 9244 is at -6.134761 -2.913879 2.598933 ESP Fit Center 9245 is at -5.838888 -3.224182 2.598933 ESP Fit Center 9246 is at -6.491480 -0.494268 2.194840 ESP Fit Center 9247 is at -6.640369 -0.890980 2.194840 ESP Fit Center 9248 is at -6.716029 -1.307903 2.194840 ESP Fit Center 9249 is at -6.716029 -1.731635 2.194840 ESP Fit Center 9250 is at -6.640369 -2.148557 2.194840 ESP Fit Center 9251 is at -6.491480 -2.545270 2.194840 ESP Fit Center 9252 is at -6.274148 -2.909022 2.194840 Entering OneElI... OneElI was handed 2147282201 working-precision words. Calculate electrostatic properties NBasis = 340 MinDer = 0 MaxDer = 0 NGrid = 9252 NMatD = 1 Requested accuracy = 0.1000D-05 PrtBox: NBox= 1 Levels= 1 BoxLen= 28.92 SMaxX= 17.73 Shift= 10.540682 5.101773 5.565194 Box 1 Number 0 centers from 1 to 114: ShPair: Thresh= 1.00D-06 NBox= 1 BxSize= 2.89D+01 RnKept= 1.29D+01 NSMCal= 6555 NSMKep= 2921 PrmmSu-InSpLW: IPartL= 0 NPrtUS= 12 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 11 NThAct= 12. PrSmSu: IncTry= 512 NBBP= 27025092 NTPThr= 100 NPartT= 12 Incr= 512 LDynOK=F GPUOK=F. PrsmSu: NPrtUS= 12 ThrOK=T IAlg=2 LenDen= 0 ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 11. Prism: IPart= 0 DynPar=F LinDyn=F Incr= 512. PRISM was handed 178705078 working-precision words and 2921 shell-pairs PRISM was handed 178705078 working-precision words and 2921 shell-pairs PRISM was handed 178705078 working-precision words and 2921 shell-pairs PRISM was handed 178705078 working-precision words and 2921 shell-pairs PRISM was handed 178705078 working-precision words and 2921 shell-pairs PRISM was handed 178705078 working-precision words and 2921 shell-pairs PRISM was handed 178705078 working-precision words and 2921 shell-pairs PRISM was handed 178705078 working-precision words and 2921 shell-pairs PRISM was handed 178705078 working-precision words and 2921 shell-pairs PRISM was handed 178705078 working-precision words and 2921 shell-pairs PRISM was handed 178705078 working-precision words and 2921 shell-pairs PRISM was handed 178705078 working-precision words and 2921 shell-pairs IPart= 6 NShTot= 2238984 NBatch= 2229 AvBLen= 1004.5 PrsmSu-ThDecC: IPartSL= 6 0 NPrtUSL= 12 1 IThBeg= 0 IThEnd= 11 CPU= -1 GPU= -1 NThAct= 12. IPart= 7 NShTot= 2211228 NBatch= 2195 AvBLen= 1007.4 PrsmSu-ThDecC: IPartSL= 7 0 NPrtUSL= 12 1 IThBeg= 0 IThEnd= 11 CPU= -1 GPU= -1 NThAct= 11. IPart= 5 NShTot= 2266740 NBatch= 2268 AvBLen= 999.4 PrsmSu-ThDecC: IPartSL= 5 0 NPrtUSL= 12 1 IThBeg= 0 IThEnd= 11 CPU= -1 GPU= -1 NThAct= 10. IPart= 0 NShTot= 2461032 NBatch= 2650 AvBLen= 928.7 PrsmSu-ThDecC: IPartSL= 0 0 NPrtUSL= 12 1 IThBeg= 0 IThEnd= 11 CPU= -1 GPU= -1 NThAct= 9. IPart= 11 NShTot= 2063196 NBatch= 2010 AvBLen= 1026.5 PrsmSu-ThDecC: IPartSL= 11 0 NPrtUSL= 12 1 IThBeg= 0 IThEnd= 11 CPU= -1 GPU= -1 NThAct= 8. IPart= 8 NShTot= 2137212 NBatch= 2098 AvBLen= 1018.7 PrsmSu-ThDecC: IPartSL= 8 0 NPrtUSL= 12 1 IThBeg= 0 IThEnd= 11 CPU= -1 GPU= -1 NThAct= 7. IPart= 10 NShTot= 2081700 NBatch= 2030 AvBLen= 1025.5 PrsmSu-ThDecC: IPartSL= 10 0 NPrtUSL= 12 1 IThBeg= 0 IThEnd= 11 CPU= -1 GPU= -1 NThAct= 6. IPart= 9 NShTot= 2100204 NBatch= 2062 AvBLen= 1018.5 PrsmSu-ThDecC: IPartSL= 9 0 NPrtUSL= 12 1 IThBeg= 0 IThEnd= 11 CPU= -1 GPU= -1 NThAct= 5. IPart= 4 NShTot= 2313000 NBatch= 2334 AvBLen= 991.0 PrsmSu-ThDecC: IPartSL= 4 0 NPrtUSL= 12 1 IThBeg= 0 IThEnd= 11 CPU= -1 GPU= -1 NThAct= 4. IPart= 3 NShTot= 2331504 NBatch= 2351 AvBLen= 991.7 PrsmSu-ThDecC: IPartSL= 3 0 NPrtUSL= 12 1 IThBeg= 0 IThEnd= 11 CPU= -1 GPU= -1 NThAct= 3. IPart= 2 NShTot= 2387016 NBatch= 2429 AvBLen= 982.7 PrsmSu-ThDecC: IPartSL= 2 0 NPrtUSL= 12 1 IThBeg= 0 IThEnd= 11 CPU= -1 GPU= -1 NThAct= 2. IPart= 1 NShTot= 2433276 NBatch= 2602 AvBLen= 935.2 PrsmSu-ThDecC: IPartSL= 1 0 NPrtUSL= 12 1 IThBeg= 0 IThEnd= 11 CPU= -1 GPU= -1 NThAct= 1. PrSmSu: NxtVal= 6145. 9216 points will be used for fitting atomic charges Fitting point charges to electrostatic potential Charges from ESP fit, RMS= 0.00187 RRMS= 0.01536: ESP charges: 1 1 C 0.074541 2 H 0.038263 3 H 0.091190 4 H 0.060275 5 O -0.562097 6 P 1.313255 7 N -0.842533 8 O -0.682395 9 O -0.463601 10 C -0.072636 11 H 0.138480 12 H 0.098135 13 H 0.103304 14 S 1.367903 15 C -0.454636 16 O -0.630221 17 O -0.640557 18 C 0.239940 19 C -0.030023 20 C 0.265044 21 C -0.474693 22 C 0.540086 23 H 0.143502 24 H 0.233345 25 H 0.120290 26 C -0.198258 27 C 0.028419 28 N -0.107659 29 C -0.023763 30 H 0.121542 31 H 0.153991 32 H 0.097783 33 H 0.315404 34 H 0.198451 35 H 0.125975 36 H 0.313951 Sum of ESP charges = 1.00000 ESP charges with hydrogens summed into heavy atoms: 1 1 C 0.264270 5 O -0.562097 6 P 1.313255 7 N -0.842533 8 O -0.682395 9 O -0.463601 10 C 0.267282 14 S 1.367903 15 C -0.454636 16 O -0.630221 17 O -0.640557 18 C 0.383442 19 C -0.030023 20 C 0.265044 21 C -0.241348 22 C 0.660376 26 C 0.077275 27 C 0.252177 28 N 0.521697 29 C 0.174688 Charge= 1.00000 Dipole= -31.7937 -6.8791 4.0406 Tot= 32.7794 ----------------------------------------------------------------- Electrostatic Properties (Atomic Units) ----------------------------------------------------------------- Center Electric -------- Electric Field -------- Potential X Y Z ----------------------------------------------------------------- 1 Atom -14.587112 2 Atom -1.017768 3 Atom -1.033231 4 Atom -1.028260 5 Atom -22.205911 6 Atom -53.926564 7 Atom -18.316331 8 Atom -22.319914 9 Atom -22.212537 10 Atom -14.610640 11 Atom -1.053147 12 Atom -1.043551 13 Atom -1.050922 14 Atom -58.860198 15 Atom -14.551794 16 Atom -22.271125 17 Atom -22.273505 18 Atom -14.484461 19 Atom -14.466233 20 Atom -14.472194 21 Atom -14.513291 22 Atom -14.477726 23 Atom -0.894562 24 Atom -0.898339 25 Atom -0.902046 26 Atom -14.489887 27 Atom -14.430063 28 Atom -17.949093 29 Atom -14.401219 30 Atom -0.882344 31 Atom -0.884343 32 Atom -0.854852 33 Atom -0.700683 34 Atom -0.819202 35 Atom -0.857380 36 Atom -0.697119 37 Fit 0.104775 38 Fit 0.092269 39 Fit 0.081294 40 Fit 0.071842 41 Fit 0.063427 42 Fit 0.143688 43 Fit 0.097510 44 Fit 0.087678 45 Fit 0.079456 46 Fit 0.122820 47 Fit 0.131931 48 Fit 0.138959 49 Fit 0.092948 50 Fit 0.126256 51 Fit 0.132242 52 Fit 0.091305 53 Fit 0.127541 54 Fit 0.093215 55 Fit 0.039444 56 Fit 0.095503 57 Fit 0.109759 58 Fit 0.096001 59 Fit 0.069708 60 Fit 0.105999 61 Fit 0.097871 62 Fit 0.092681 63 Fit 0.077120 64 Fit 0.100204 65 Fit 0.098269 66 Fit 0.094044 67 Fit 0.089167 68 Fit 0.079471 69 Fit 0.083730 70 Fit 0.094947 71 Fit 0.091804 72 Fit 0.086407 73 Fit 0.089612 74 Fit 0.148919 75 Fit 0.141057 76 Fit 0.124055 77 Fit 0.158392 78 Fit 0.164337 79 Fit 0.161355 80 Fit 0.150248 81 Fit 0.134705 82 Fit 0.118247 83 Fit 0.146002 84 Fit 0.158139 85 Fit 0.166705 86 Fit 0.169933 87 Fit 0.166084 88 Fit 0.156138 89 Fit 0.142792 90 Fit 0.128482 91 Fit 0.114847 92 Fit 0.103091 93 Fit 0.144375 94 Fit 0.154195 95 Fit 0.162089 96 Fit 0.166351 97 Fit 0.165226 98 Fit 0.158721 99 Fit 0.148619 100 Fit 0.136850 101 Fit 0.124809 102 Fit 0.113434 103 Fit 0.103485 104 Fit 0.135168 105 Fit 0.143656 106 Fit 0.151017 107 Fit 0.155916 108 Fit 0.156895 109 Fit 0.153354 110 Fit 0.146177 111 Fit 0.136883 112 Fit 0.126754 113 Fit 0.116693 114 Fit 0.107377 115 Fit 0.099528 116 Fit 0.130074 117 Fit 0.136975 118 Fit 0.142274 119 Fit 0.144774 120 Fit 0.143668 121 Fit 0.139105 122 Fit 0.132083 123 Fit 0.123763 124 Fit 0.115100 125 Fit 0.106853 126 Fit 0.099788 127 Fit 0.122243 128 Fit 0.127883 129 Fit 0.131720 130 Fit 0.132630 131 Fit 0.130243 132 Fit 0.125084 133 Fit 0.118202 134 Fit 0.110689 135 Fit 0.103544 136 Fit 0.097876 137 Fit 0.117005 138 Fit 0.120756 139 Fit 0.121981 140 Fit 0.120033 141 Fit 0.115385 142 Fit 0.109220 143 Fit 0.102955 144 Fit 0.098174 145 Fit 0.110108 146 Fit 0.112800 147 Fit 0.112849 148 Fit 0.109600 149 Fit 0.104450 150 Fit 0.099881 151 Fit 0.106037 152 Fit 0.106533 153 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