Entering Gaussian System, Link 0=g16 Input=charges.com Output=charges.log Initial command: /home/rgalindo/g16/l1.exe "/home/rgalindo/tmp/Gau-1431482.inp" -scrdir="/home/rgalindo/tmp/" Entering Link 1 = /home/rgalindo/g16/l1.exe PID= 1431484. 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 7-May-2024 ****************************************** %chk=gau.chk %mem=16GB %nprocshared=12 Will use up to 12 processors via shared memory. ------------------------------------------------------------ #HF/6-31G* SCF=tight Test Pop=MK iop(6/33=2) iop(6/42=6) opt ------------------------------------------------------------ 1/18=20,19=15,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=9,25=1,30=1,71=1/1,2,3; 4//1; 5/5=2,32=2,38=5/2; 6/7=2,8=2,9=2,10=2,15=8,20=1,28=1,33=2,42=6/1,2; 7//1,2,3,16; 1/18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=9,25=1,30=1,71=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,32=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,15=8,19=2,20=1,28=1,33=2,42=6/1,2; 99/9=1/99; --------------------- remark line goes here --------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 6.897 -5.035 1.924 C 7.015 -5.029 3.456 O 6.663 -6.377 1.5 O 2.81 -1.782 0.482 C 3.719 -2.547 0.814 N 4.959 -2.071 0.829 C 6.02 -2.88 1.192 O 7.168 -2.423 1.201 N 5.795 -4.201 1.546 C 4.503 -4.728 1.541 C 3.452 -3.972 1.194 H 7.83 -4.644 1.494 H 7.19 -4.001 3.805 H 7.856 -5.668 3.76 H 5.127 -1.125 0.576 H 4.37 -5.735 1.817 C 2.03 -4.564 1.192 H 6.085 -5.413 3.898 H 7.419 -6.948 1.783 C 1.81 -5.843 1.536 C 0.509 -6.384 1.534 C -0.507 -5.692 1.21 C -0.353 -4.302 0.825 C 0.855 -3.754 0.814 H 2.612 -6.468 1.815 H -1.472 -6.134 1.22 H -1.202 -3.726 0.555 H 0.959 -2.747 0.535 N 0.315 -7.838 1.931 H 1.159 -8.435 2.207 H -0.667 -8.265 1.935 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5365 estimate D2E/DX2 ! ! R2 R(1,3) 1.4267 estimate D2E/DX2 ! ! R3 R(1,9) 1.4328 estimate D2E/DX2 ! ! R4 R(1,12) 1.0992 estimate D2E/DX2 ! ! R5 R(2,13) 1.0996 estimate D2E/DX2 ! ! R6 R(2,14) 1.0991 estimate D2E/DX2 ! ! R7 R(2,18) 1.099 estimate D2E/DX2 ! ! R8 R(3,19) 0.9888 estimate D2E/DX2 ! ! R9 R(4,5) 1.2336 estimate D2E/DX2 ! ! R10 R(5,6) 1.3283 estimate D2E/DX2 ! ! R11 R(5,11) 1.4988 estimate D2E/DX2 ! ! R12 R(6,7) 1.3827 estimate D2E/DX2 ! ! R13 R(6,15) 0.9936 estimate D2E/DX2 ! ! R14 R(7,8) 1.2357 estimate D2E/DX2 ! ! R15 R(7,9) 1.386 estimate D2E/DX2 ! ! R16 R(9,10) 1.3954 estimate D2E/DX2 ! ! R17 R(10,11) 1.3404 estimate D2E/DX2 ! ! R18 R(10,16) 1.0526 estimate D2E/DX2 ! ! R19 R(11,17) 1.5403 estimate D2E/DX2 ! ! R20 R(17,20) 1.3426 estimate D2E/DX2 ! ! R21 R(17,24) 1.4763 estimate D2E/DX2 ! ! R22 R(20,21) 1.409 estimate D2E/DX2 ! ! R23 R(20,25) 1.0544 estimate D2E/DX2 ! ! R24 R(21,22) 1.2713 estimate D2E/DX2 ! ! R25 R(21,29) 1.5197 estimate D2E/DX2 ! ! R26 R(22,23) 1.4505 estimate D2E/DX2 ! ! R27 R(22,26) 1.0615 estimate D2E/DX2 ! ! R28 R(23,24) 1.3265 estimate D2E/DX2 ! ! R29 R(23,27) 1.0609 estimate D2E/DX2 ! ! R30 R(24,28) 1.0501 estimate D2E/DX2 ! ! R31 R(29,30) 1.07 estimate D2E/DX2 ! ! R32 R(29,31) 1.0708 estimate D2E/DX2 ! ! A1 A(2,1,3) 108.2146 estimate D2E/DX2 ! ! A2 A(2,1,9) 108.653 estimate D2E/DX2 ! ! A3 A(2,1,12) 108.8722 estimate D2E/DX2 ! ! A4 A(3,1,9) 110.0581 estimate D2E/DX2 ! ! A5 A(3,1,12) 110.9496 estimate D2E/DX2 ! ! A6 A(9,1,12) 110.0339 estimate D2E/DX2 ! ! A7 A(1,2,13) 109.409 estimate D2E/DX2 ! ! A8 A(1,2,14) 109.4062 estimate D2E/DX2 ! ! A9 A(1,2,18) 109.5515 estimate D2E/DX2 ! ! A10 A(13,2,14) 109.5089 estimate D2E/DX2 ! ! A11 A(13,2,18) 109.4925 estimate D2E/DX2 ! ! A12 A(14,2,18) 109.4593 estimate D2E/DX2 ! ! A13 A(1,3,19) 109.4349 estimate D2E/DX2 ! ! A14 A(4,5,6) 117.9499 estimate D2E/DX2 ! ! A15 A(4,5,11) 121.775 estimate D2E/DX2 ! ! A16 A(6,5,11) 120.2751 estimate D2E/DX2 ! ! A17 A(5,6,7) 120.6378 estimate D2E/DX2 ! ! A18 A(5,6,15) 119.7471 estimate D2E/DX2 ! ! A19 A(7,6,15) 119.6151 estimate D2E/DX2 ! ! A20 A(6,7,8) 119.8951 estimate D2E/DX2 ! ! A21 A(6,7,9) 120.008 estimate D2E/DX2 ! ! A22 A(8,7,9) 120.0969 estimate D2E/DX2 ! ! A23 A(1,9,7) 119.8225 estimate D2E/DX2 ! ! A24 A(1,9,10) 119.5556 estimate D2E/DX2 ! ! A25 A(7,9,10) 120.6218 estimate D2E/DX2 ! ! A26 A(9,10,11) 120.9269 estimate D2E/DX2 ! ! A27 A(9,10,16) 118.5148 estimate D2E/DX2 ! ! A28 A(11,10,16) 120.5582 estimate D2E/DX2 ! ! A29 A(5,11,10) 117.5304 estimate D2E/DX2 ! ! A30 A(5,11,17) 121.9754 estimate D2E/DX2 ! ! A31 A(10,11,17) 120.4943 estimate D2E/DX2 ! ! A32 A(11,17,20) 121.1362 estimate D2E/DX2 ! ! A33 A(11,17,24) 121.6155 estimate D2E/DX2 ! ! A34 A(20,17,24) 117.2483 estimate D2E/DX2 ! ! A35 A(17,20,21) 121.1117 estimate D2E/DX2 ! ! A36 A(17,20,25) 120.5211 estimate D2E/DX2 ! ! A37 A(21,20,25) 118.3672 estimate D2E/DX2 ! ! A38 A(20,21,22) 121.9585 estimate D2E/DX2 ! ! A39 A(20,21,29) 119.0043 estimate D2E/DX2 ! ! A40 A(22,21,29) 119.0373 estimate D2E/DX2 ! ! A41 A(21,22,23) 120.2931 estimate D2E/DX2 ! ! A42 A(21,22,26) 119.8356 estimate D2E/DX2 ! ! A43 A(23,22,26) 119.8713 estimate D2E/DX2 ! ! A44 A(22,23,24) 119.6533 estimate D2E/DX2 ! ! A45 A(22,23,27) 120.1902 estimate D2E/DX2 ! ! A46 A(24,23,27) 120.1564 estimate D2E/DX2 ! ! A47 A(17,24,23) 119.7351 estimate D2E/DX2 ! ! A48 A(17,24,28) 121.0199 estimate D2E/DX2 ! ! A49 A(23,24,28) 119.2449 estimate D2E/DX2 ! ! A50 A(21,29,30) 120.0346 estimate D2E/DX2 ! ! A51 A(21,29,31) 119.9719 estimate D2E/DX2 ! ! A52 A(30,29,31) 119.9935 estimate D2E/DX2 ! ! D1 D(3,1,2,13) -179.6677 estimate D2E/DX2 ! ! D2 D(3,1,2,14) 60.3639 estimate D2E/DX2 ! ! D3 D(3,1,2,18) -59.6308 estimate D2E/DX2 ! ! D4 D(9,1,2,13) -60.1849 estimate D2E/DX2 ! ! D5 D(9,1,2,14) 179.8468 estimate D2E/DX2 ! ! D6 D(9,1,2,18) 59.8521 estimate D2E/DX2 ! ! D7 D(12,1,2,13) 59.65 estimate D2E/DX2 ! ! D8 D(12,1,2,14) -60.3184 estimate D2E/DX2 ! ! D9 D(12,1,2,18) 179.687 estimate D2E/DX2 ! ! D10 D(2,1,3,19) -60.1513 estimate D2E/DX2 ! ! D11 D(9,1,3,19) -178.7451 estimate D2E/DX2 ! ! D12 D(12,1,3,19) 59.2293 estimate D2E/DX2 ! ! D13 D(2,1,9,7) 95.5436 estimate D2E/DX2 ! ! D14 D(2,1,9,10) -84.3173 estimate D2E/DX2 ! ! D15 D(3,1,9,7) -146.1322 estimate D2E/DX2 ! ! D16 D(3,1,9,10) 34.0069 estimate D2E/DX2 ! ! D17 D(12,1,9,7) -23.5651 estimate D2E/DX2 ! ! D18 D(12,1,9,10) 156.5739 estimate D2E/DX2 ! ! D19 D(4,5,6,7) -179.9847 estimate D2E/DX2 ! ! D20 D(4,5,6,15) -0.0639 estimate D2E/DX2 ! ! D21 D(11,5,6,7) 0.105 estimate D2E/DX2 ! ! D22 D(11,5,6,15) -179.9742 estimate D2E/DX2 ! ! D23 D(4,5,11,10) -179.9847 estimate D2E/DX2 ! ! D24 D(4,5,11,17) 0.0165 estimate D2E/DX2 ! ! D25 D(6,5,11,10) -0.0779 estimate D2E/DX2 ! ! D26 D(6,5,11,17) 179.9233 estimate D2E/DX2 ! ! D27 D(5,6,7,8) 179.9903 estimate D2E/DX2 ! ! D28 D(5,6,7,9) -0.0581 estimate D2E/DX2 ! ! D29 D(15,6,7,8) 0.0693 estimate D2E/DX2 ! ! D30 D(15,6,7,9) -179.9791 estimate D2E/DX2 ! ! D31 D(6,7,9,1) -179.8777 estimate D2E/DX2 ! ! D32 D(6,7,9,10) -0.0182 estimate D2E/DX2 ! ! D33 D(8,7,9,1) 0.0738 estimate D2E/DX2 ! ! D34 D(8,7,9,10) 179.9332 estimate D2E/DX2 ! ! D35 D(1,9,10,11) 179.9034 estimate D2E/DX2 ! ! D36 D(1,9,10,16) -0.0538 estimate D2E/DX2 ! ! D37 D(7,9,10,11) 0.0436 estimate D2E/DX2 ! ! D38 D(7,9,10,16) -179.9137 estimate D2E/DX2 ! ! D39 D(9,10,11,5) 0.0027 estimate D2E/DX2 ! ! D40 D(9,10,11,17) -179.9985 estimate D2E/DX2 ! ! D41 D(16,10,11,5) 179.9591 estimate D2E/DX2 ! ! D42 D(16,10,11,17) -0.0421 estimate D2E/DX2 ! ! D43 D(5,11,17,20) -179.9744 estimate D2E/DX2 ! ! D44 D(5,11,17,24) 0.0096 estimate D2E/DX2 ! ! D45 D(10,11,17,20) 0.0268 estimate D2E/DX2 ! ! D46 D(10,11,17,24) -179.9892 estimate D2E/DX2 ! ! D47 D(11,17,20,21) 179.9995 estimate D2E/DX2 ! ! D48 D(11,17,20,25) -0.0104 estimate D2E/DX2 ! ! D49 D(24,17,20,21) 0.0148 estimate D2E/DX2 ! ! D50 D(24,17,20,25) -179.995 estimate D2E/DX2 ! ! D51 D(11,17,24,23) 179.9828 estimate D2E/DX2 ! ! D52 D(11,17,24,28) -0.0013 estimate D2E/DX2 ! ! D53 D(20,17,24,23) -0.0327 estimate D2E/DX2 ! ! D54 D(20,17,24,28) 179.9832 estimate D2E/DX2 ! ! D55 D(17,20,21,22) -0.0367 estimate D2E/DX2 ! ! D56 D(17,20,21,29) 179.9622 estimate D2E/DX2 ! ! D57 D(25,20,21,22) 179.973 estimate D2E/DX2 ! ! D58 D(25,20,21,29) -0.0281 estimate D2E/DX2 ! ! D59 D(20,21,22,23) 0.0705 estimate D2E/DX2 ! ! D60 D(20,21,22,26) 179.9823 estimate D2E/DX2 ! ! D61 D(29,21,22,23) -179.9284 estimate D2E/DX2 ! ! D62 D(29,21,22,26) -0.0166 estimate D2E/DX2 ! ! D63 D(20,21,29,30) 0.0272 estimate D2E/DX2 ! ! D64 D(20,21,29,31) 179.9933 estimate D2E/DX2 ! ! D65 D(22,21,29,30) -179.9739 estimate D2E/DX2 ! ! D66 D(22,21,29,31) -0.0078 estimate D2E/DX2 ! ! D67 D(21,22,23,24) -0.0872 estimate D2E/DX2 ! ! D68 D(21,22,23,27) -179.9947 estimate D2E/DX2 ! ! D69 D(26,22,23,24) -179.9989 estimate D2E/DX2 ! ! D70 D(26,22,23,27) 0.0935 estimate D2E/DX2 ! ! D71 D(22,23,24,17) 0.0661 estimate D2E/DX2 ! ! D72 D(22,23,24,28) -179.9496 estimate D2E/DX2 ! ! D73 D(27,23,24,17) 179.9736 estimate D2E/DX2 ! ! D74 D(27,23,24,28) -0.042 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= 168 maximum allowed number of steps= 186. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 6.897000 -5.035000 1.924000 2 6 0 7.015000 -5.029000 3.456000 3 8 0 6.663000 -6.377000 1.500000 4 8 0 2.810000 -1.782000 0.482000 5 6 0 3.719000 -2.547000 0.814000 6 7 0 4.959000 -2.071000 0.829000 7 6 0 6.020000 -2.880000 1.192000 8 8 0 7.168000 -2.423000 1.201000 9 7 0 5.795000 -4.201000 1.546000 10 6 0 4.503000 -4.728000 1.541000 11 6 0 3.452000 -3.972000 1.194000 12 1 0 7.830000 -4.644000 1.494000 13 1 0 7.190000 -4.001000 3.805000 14 1 0 7.856000 -5.668000 3.760000 15 1 0 5.127000 -1.125000 0.576000 16 1 0 4.370000 -5.735000 1.817000 17 6 0 2.030000 -4.564000 1.192000 18 1 0 6.085000 -5.413000 3.898000 19 1 0 7.419000 -6.948000 1.783000 20 6 0 1.810000 -5.843000 1.536000 21 6 0 0.509000 -6.384000 1.534000 22 6 0 -0.507000 -5.692000 1.210000 23 6 0 -0.353000 -4.302000 0.825000 24 6 0 0.855000 -3.754000 0.814000 25 1 0 2.612000 -6.468000 1.815000 26 1 0 -1.472000 -6.134000 1.220000 27 1 0 -1.202000 -3.726000 0.555000 28 1 0 0.959000 -2.747000 0.535000 29 7 0 0.315000 -7.838000 1.931000 30 1 0 1.159000 -8.435000 2.207000 31 1 0 -0.667000 -8.265000 1.935000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.536549 0.000000 3 O 1.426708 2.401446 0.000000 4 O 5.418943 6.088490 6.082430 0.000000 5 C 4.185920 4.899398 4.879204 1.233584 0.000000 6 N 3.706773 4.458478 4.679262 2.195935 1.328308 7 C 2.439053 3.276266 3.568938 3.466093 2.355499 8 O 2.723732 3.449590 3.997317 4.463183 3.472858 9 N 1.432775 2.412900 2.343185 3.986713 2.753419 10 C 2.443803 3.173006 2.717808 3.559023 2.428980 11 C 3.678436 4.350731 4.023454 2.390650 1.498771 12 H 1.099213 2.159142 2.089309 5.866480 4.664775 13 H 2.166372 1.099641 3.352034 5.928802 4.807082 14 H 2.165933 1.099099 2.652080 7.162988 5.961068 15 H 4.498678 5.205781 5.549466 2.410181 2.015240 16 H 2.624343 3.190734 2.402187 4.454440 3.404872 17 C 4.944224 5.494738 4.984629 2.975235 2.657799 18 H 2.167696 1.098963 2.648355 5.964800 4.829386 19 H 1.987947 2.577733 0.988770 7.044362 5.830760 20 C 5.165363 5.607229 4.882424 4.313077 3.876749 21 C 6.540523 6.917958 6.154098 5.251639 5.054213 22 C 7.467306 7.878107 7.208483 5.178858 5.282700 23 C 7.369368 7.857360 7.347483 4.058647 4.434110 24 C 6.275255 6.822858 6.409648 2.796611 3.107949 25 H 4.519579 4.914266 4.064247 4.875930 4.195437 26 H 8.470158 8.845897 8.143444 6.149803 6.322807 27 H 8.317538 8.810942 8.353386 4.458768 5.066889 28 H 6.513379 7.100345 6.829622 2.088118 2.781266 29 N 7.153991 7.423349 6.528199 6.708186 6.389803 30 H 6.675682 6.888655 5.918550 7.068510 6.569824 31 H 8.224787 8.473385 7.581733 7.498668 7.293090 6 7 8 9 10 6 N 0.000000 7 C 1.382740 0.000000 8 O 2.267591 1.235651 0.000000 9 N 2.397892 1.385995 2.272760 0.000000 10 C 2.788284 2.416236 3.539894 1.395356 0.000000 11 C 2.453177 2.790536 4.025929 2.380335 1.340353 12 H 3.912185 2.545388 2.336008 2.083309 3.328392 13 H 4.190327 3.074624 3.044895 2.662538 3.588063 14 H 5.470080 4.211706 4.189493 3.361786 4.129185 15 H 0.993554 2.063233 2.498221 3.293767 3.781826 16 H 3.840307 3.356211 4.379224 2.111213 1.052575 17 C 3.863400 4.330815 5.566238 3.798988 2.502884 18 H 4.674997 3.707122 4.169748 2.661757 2.920171 19 H 5.544984 4.342247 4.569174 3.199930 3.672876 20 C 4.964276 5.159632 6.365280 4.310045 2.914704 21 C 6.237106 6.539580 7.755172 5.719041 4.323705 22 C 6.567645 7.106996 8.342186 6.484688 5.112627 23 C 5.761486 6.540023 7.761279 6.190957 4.926953 24 C 4.435711 5.252046 6.463381 5.013904 3.845141 25 H 5.080769 4.987618 6.123411 3.917032 2.584290 26 H 7.616995 8.168192 9.403270 7.526756 6.146585 27 H 6.385297 7.299231 8.495412 7.082776 5.875647 28 H 4.067359 5.105199 6.253016 5.150061 4.182862 29 N 7.485949 7.594400 8.764630 6.588353 5.231017 30 H 7.539190 7.451011 8.559454 6.313175 5.036640 31 H 8.440423 8.617786 9.800762 7.643616 6.276504 11 12 13 14 15 11 C 0.000000 12 H 4.439422 0.000000 13 H 4.559694 2.482694 0.000000 14 H 5.371777 2.486767 1.795681 0.000000 15 H 3.360500 4.531257 4.791011 6.182568 0.000000 16 H 2.083032 3.642281 3.861515 3.991483 4.833759 17 C 1.540309 5.808408 5.811225 6.461866 4.668788 18 H 4.039899 3.068485 1.795388 1.794578 5.508211 19 H 4.994055 2.358147 3.581303 2.395391 6.373181 20 C 2.512721 6.138385 6.122559 6.444449 5.846675 21 C 3.820287 7.525041 7.447945 7.710132 7.064048 22 C 4.316519 8.407409 8.296826 8.743160 7.280206 23 C 3.837067 8.217421 8.115901 8.824277 6.339222 24 C 2.633692 7.064356 7.009944 7.833027 5.021779 25 H 2.705782 5.536925 5.568148 5.650005 6.033904 26 H 5.377797 9.424563 9.287742 9.678860 8.309730 27 H 4.704100 9.126964 9.003543 9.802589 6.842652 28 H 2.854813 7.192283 7.147781 8.154844 4.472671 29 N 5.032881 8.177275 8.093211 8.057346 8.369931 30 H 5.118827 7.705991 7.654209 7.410662 8.475924 31 H 5.995423 9.246898 9.132965 9.094865 9.294994 16 17 18 19 20 16 H 0.000000 17 C 2.690254 0.000000 18 H 2.715782 4.948360 0.000000 19 H 3.281604 5.922336 2.934111 0.000000 20 C 2.577639 1.342601 4.903016 5.722143 0.000000 21 C 3.925380 2.396415 6.133768 6.937449 1.409002 22 C 4.914817 2.776522 7.124440 8.045330 2.344689 23 C 5.034310 2.425288 7.219799 8.265777 2.749322 24 C 4.157595 1.476350 6.294143 7.363878 2.407744 25 H 1.904693 2.086161 4.184930 4.831012 1.054358 26 H 5.885964 3.837928 8.049831 8.945918 3.309994 27 H 6.056064 3.399094 8.192801 9.284983 3.810012 28 H 4.712387 2.209113 6.685297 7.806248 3.363245 29 N 4.569314 3.769141 6.560687 7.161063 2.524099 30 H 4.213386 4.095547 6.021415 6.448143 2.755450 31 H 5.637925 4.639317 7.587936 8.193961 3.487236 21 22 23 24 25 21 C 0.000000 22 C 1.271258 0.000000 23 C 2.362297 1.450531 0.000000 24 C 2.748639 2.401604 1.326533 0.000000 25 H 2.123353 3.270529 3.803009 3.384501 0.000000 26 H 2.021251 1.061456 2.182753 3.353232 4.140608 27 H 3.309218 2.185682 1.060885 2.073430 4.863410 28 H 3.798456 3.358244 2.055108 1.050098 4.268097 29 N 1.519658 2.408494 3.764672 4.268295 2.677044 30 H 2.254336 3.360597 4.612782 4.893325 2.476684 31 H 2.254315 2.677976 4.127477 4.891037 3.741049 26 27 28 29 30 26 H 0.000000 27 H 2.512686 0.000000 28 H 4.225015 2.372501 0.000000 29 N 2.569534 4.593823 5.318067 0.000000 30 H 3.631932 5.520698 5.932026 1.070010 0.000000 31 H 2.387553 4.774217 5.920490 1.070826 1.853958 31 31 H 0.000000 Stoichiometry C12H13N3O3 Framework group C1[X(C12H13N3O3)] Deg. of freedom 87 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 -3.012019 1.435893 -0.172629 2 6 0 -3.231814 1.951295 1.258118 3 8 0 -2.399959 2.476793 -0.932502 4 8 0 0.147370 -2.962098 0.029547 5 6 0 -0.545017 -1.942212 -0.016960 6 7 0 -1.865087 -2.086751 -0.047359 7 6 0 -2.693970 -0.981247 -0.100132 8 8 0 -3.920120 -1.131612 -0.128096 9 7 0 -2.149367 0.293104 -0.120575 10 6 0 -0.766383 0.475617 -0.087985 11 6 0 0.065937 -0.573767 -0.037166 12 1 0 -3.983855 1.154825 -0.602518 13 1 0 -3.698235 1.160758 1.863685 14 1 0 -3.890541 2.830745 1.232311 15 1 0 -2.261731 -2.997587 -0.033262 16 1 0 -0.388679 1.457968 -0.103496 17 6 0 1.591031 -0.360772 -0.001508 18 1 0 -2.265550 2.230500 1.700948 19 1 0 -2.993685 3.267353 -0.945514 20 6 0 2.120304 0.872968 -0.019796 21 6 0 3.515471 1.067210 0.012852 22 6 0 4.329651 0.092094 0.061376 23 6 0 3.837007 -1.272039 0.083384 24 6 0 2.530263 -1.498459 0.054351 25 1 0 1.497042 1.722470 -0.059294 26 1 0 5.374579 0.277245 0.084470 27 1 0 4.517911 -2.084566 0.123972 28 1 0 2.180642 -2.488501 0.071342 29 7 0 4.062825 2.484676 -0.010682 30 1 0 3.391921 3.317251 -0.051032 31 1 0 5.120503 2.650185 0.013682 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6975633 0.2620380 0.1969118 Standard basis: 6-31G(d) (6D, 7F) There are 296 symmetry adapted cartesian basis functions of A symmetry. There are 296 symmetry adapted basis functions of A symmetry. 296 basis functions, 556 primitive gaussians, 296 cartesian basis functions 65 alpha electrons 65 beta electrons nuclear repulsion energy 1289.5228624760 Hartrees. NAtoms= 31 NActive= 31 NUniq= 31 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= 296 RedAO= T EigKep= 3.32D-04 NBF= 296 NBsUse= 296 1.00D-06 EigRej= -1.00D+00 NBFU= 296 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -849.890117722 A.U. after 16 cycles NFock= 16 Conv=0.86D-08 -V/T= 2.0022 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -20.60062 -20.54730 -20.53217 -15.64959 -15.63995 Alpha occ. eigenvalues -- -15.56026 -11.42368 -11.37571 -11.35360 -11.31983 Alpha occ. eigenvalues -- -11.26731 -11.26599 -11.25980 -11.24373 -11.22505 Alpha occ. eigenvalues -- -11.21981 -11.20542 -11.20263 -1.43802 -1.39976 Alpha occ. eigenvalues -- -1.38594 -1.30132 -1.26445 -1.18276 -1.12135 Alpha occ. eigenvalues -- -1.08764 -1.03369 -1.00535 -0.98989 -0.93410 Alpha occ. eigenvalues -- -0.91661 -0.86850 -0.82368 -0.81062 -0.77756 Alpha occ. eigenvalues -- -0.75528 -0.72512 -0.70269 -0.69207 -0.67871 Alpha occ. eigenvalues -- -0.66518 -0.65099 -0.64113 -0.63646 -0.62568 Alpha occ. eigenvalues -- -0.60426 -0.59633 -0.58551 -0.57885 -0.57256 Alpha occ. eigenvalues -- -0.56800 -0.55096 -0.53223 -0.52937 -0.50695 Alpha occ. eigenvalues -- -0.49914 -0.48981 -0.47418 -0.46234 -0.42907 Alpha occ. eigenvalues -- -0.42609 -0.42008 -0.37724 -0.31232 -0.29219 Alpha virt. eigenvalues -- 0.09093 0.15180 0.17585 0.18500 0.19303 Alpha virt. eigenvalues -- 0.21285 0.23345 0.24341 0.26030 0.26630 Alpha virt. eigenvalues -- 0.28296 0.29538 0.30119 0.30676 0.32032 Alpha virt. eigenvalues -- 0.33857 0.34273 0.35395 0.36558 0.38441 Alpha virt. eigenvalues -- 0.40172 0.40693 0.41239 0.43250 0.43964 Alpha virt. eigenvalues -- 0.46661 0.48551 0.49661 0.49964 0.52727 Alpha virt. eigenvalues -- 0.53728 0.55142 0.57234 0.59939 0.63153 Alpha virt. eigenvalues -- 0.66726 0.68210 0.69502 0.70227 0.73978 Alpha virt. eigenvalues -- 0.74446 0.75061 0.76182 0.76744 0.76987 Alpha virt. eigenvalues -- 0.78532 0.79111 0.79876 0.80904 0.82851 Alpha virt. eigenvalues -- 0.83427 0.84505 0.85165 0.86237 0.87027 Alpha virt. eigenvalues -- 0.87807 0.88916 0.90893 0.91328 0.92262 Alpha virt. eigenvalues -- 0.93803 0.94804 0.95129 0.97068 0.98459 Alpha virt. eigenvalues -- 1.00186 1.02049 1.02949 1.04208 1.05108 Alpha virt. eigenvalues -- 1.06521 1.07957 1.08706 1.09910 1.11218 Alpha virt. eigenvalues -- 1.12133 1.12498 1.12907 1.13629 1.14476 Alpha virt. eigenvalues -- 1.16050 1.16174 1.17045 1.17809 1.18740 Alpha virt. eigenvalues -- 1.19836 1.20966 1.23143 1.24538 1.25077 Alpha virt. eigenvalues -- 1.25565 1.28529 1.30528 1.31260 1.32513 Alpha virt. eigenvalues -- 1.33648 1.34876 1.36223 1.36350 1.39902 Alpha virt. eigenvalues -- 1.41028 1.42926 1.43262 1.44148 1.46585 Alpha virt. eigenvalues -- 1.48921 1.52151 1.53510 1.55466 1.56048 Alpha virt. eigenvalues -- 1.59593 1.59722 1.62805 1.63388 1.65219 Alpha virt. eigenvalues -- 1.66061 1.66718 1.67654 1.69089 1.70171 Alpha virt. eigenvalues -- 1.72679 1.75951 1.76064 1.76533 1.78900 Alpha virt. eigenvalues -- 1.79141 1.79352 1.81448 1.84434 1.90406 Alpha virt. eigenvalues -- 1.92536 1.94526 1.99569 2.00093 2.00710 Alpha virt. eigenvalues -- 2.02274 2.03625 2.05116 2.06253 2.06595 Alpha virt. eigenvalues -- 2.09142 2.10599 2.11863 2.12170 2.14081 Alpha virt. eigenvalues -- 2.15576 2.18775 2.19933 2.21592 2.23377 Alpha virt. eigenvalues -- 2.25021 2.26176 2.26838 2.29282 2.29614 Alpha virt. eigenvalues -- 2.31147 2.34511 2.36850 2.37232 2.38269 Alpha virt. eigenvalues -- 2.40455 2.42932 2.45556 2.48730 2.48898 Alpha virt. eigenvalues -- 2.49406 2.49690 2.50502 2.52081 2.54014 Alpha virt. eigenvalues -- 2.55148 2.58344 2.59044 2.61072 2.63685 Alpha virt. eigenvalues -- 2.65167 2.67590 2.69764 2.71405 2.72105 Alpha virt. eigenvalues -- 2.72386 2.75162 2.78036 2.78102 2.80618 Alpha virt. eigenvalues -- 2.81234 2.83765 2.89868 2.93651 2.94600 Alpha virt. eigenvalues -- 2.97977 2.99175 3.00860 3.01485 3.02758 Alpha virt. eigenvalues -- 3.04069 3.06288 3.07072 3.15459 3.17794 Alpha virt. eigenvalues -- 3.20493 3.23073 3.23882 3.25989 3.28595 Alpha virt. eigenvalues -- 3.32760 3.36444 3.38118 3.47140 3.53902 Alpha virt. eigenvalues -- 3.69362 3.79260 3.91615 4.19995 4.20289 Alpha virt. eigenvalues -- 4.39463 4.48385 4.49471 4.52152 4.55697 Alpha virt. eigenvalues -- 4.58034 4.60557 4.66859 4.71250 4.79422 Alpha virt. eigenvalues -- 4.80773 4.84964 4.93407 5.04430 5.13428 Alpha virt. eigenvalues -- 5.21337 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.598270 0.380661 0.211167 0.000001 -0.000118 0.001823 2 C 0.380661 5.189329 -0.067733 -0.000000 0.000043 -0.000172 3 O 0.211167 -0.067733 8.424129 0.000000 0.000012 -0.000015 4 O 0.000001 -0.000000 0.000000 8.232801 0.590890 -0.101661 5 C -0.000118 0.000043 0.000012 0.590890 4.047012 0.256201 6 N 0.001823 -0.000172 -0.000015 -0.101661 0.256201 7.410180 7 C -0.024902 -0.000723 0.001351 0.001062 -0.027372 0.299197 8 O 0.001171 -0.000919 0.000151 -0.000028 0.000668 -0.085257 9 N 0.204077 -0.093147 -0.042722 -0.000014 -0.001120 -0.098356 10 C -0.026661 -0.002683 -0.006605 0.004236 -0.057422 0.000408 11 C 0.000044 -0.000290 -0.000022 -0.081228 0.358295 -0.093285 12 H 0.421477 -0.052672 -0.029711 0.000000 -0.000021 0.000258 13 H -0.031454 0.374925 0.003443 0.000000 -0.000002 -0.000029 14 H -0.038948 0.383689 0.000784 0.000000 -0.000000 0.000001 15 H -0.000025 0.000002 0.000000 0.005453 -0.009439 0.302510 16 H -0.001520 -0.000382 0.009303 -0.000030 0.001788 -0.000266 17 C -0.000024 0.000000 -0.000009 -0.005256 -0.016693 0.002087 18 H -0.028864 0.380016 0.000246 -0.000000 0.000007 -0.000008 19 H -0.021953 -0.000480 0.260180 -0.000000 -0.000001 0.000001 20 C -0.000020 -0.000001 -0.000001 0.000288 0.004026 -0.000037 21 C -0.000000 -0.000000 -0.000000 -0.000006 -0.000054 -0.000000 22 C -0.000000 0.000000 -0.000000 -0.000006 -0.000001 0.000000 23 C -0.000000 0.000000 0.000000 0.000771 0.000092 0.000001 24 C 0.000001 -0.000000 0.000000 -0.016907 -0.006426 -0.000138 25 H 0.000022 0.000000 -0.000096 0.000000 -0.000119 -0.000002 26 H -0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 27 H 0.000000 -0.000000 -0.000000 0.000001 -0.000002 -0.000000 28 H -0.000000 0.000000 -0.000000 0.008676 -0.000132 0.000174 29 N -0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 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 7 8 9 10 11 12 1 C -0.024902 0.001171 0.204077 -0.026661 0.000044 0.421477 2 C -0.000723 -0.000919 -0.093147 -0.002683 -0.000290 -0.052672 3 O 0.001351 0.000151 -0.042722 -0.006605 -0.000022 -0.029711 4 O 0.001062 -0.000028 -0.000014 0.004236 -0.081228 0.000000 5 C -0.027372 0.000668 -0.001120 -0.057422 0.358295 -0.000021 6 N 0.299197 -0.085257 -0.098356 0.000408 -0.093285 0.000258 7 C 3.809738 0.617562 0.283855 -0.034472 0.005925 -0.003316 8 O 0.617562 8.203496 -0.102618 0.001320 0.000138 0.007203 9 N 0.283855 -0.102618 7.526555 0.219726 -0.031018 -0.043622 10 C -0.034472 0.001320 0.219726 4.824192 0.571930 0.003610 11 C 0.005925 0.000138 -0.031018 0.571930 5.218315 0.000071 12 H -0.003316 0.007203 -0.043622 0.003610 0.000071 0.462212 13 H 0.001301 0.002122 -0.001600 0.000269 0.000008 0.000195 14 H 0.000034 -0.000016 0.005653 -0.000090 0.000001 -0.001333 15 H -0.008949 0.002948 0.002742 -0.000959 0.005177 -0.000003 16 H 0.000852 -0.000055 -0.030765 0.373899 -0.019426 0.000257 17 C 0.000176 -0.000001 0.002314 -0.048417 0.384151 -0.000001 18 H 0.000079 -0.000012 -0.004531 0.002235 0.000211 0.003475 19 H -0.000006 0.000007 0.004742 0.000128 0.000013 -0.002359 20 C -0.000004 0.000000 0.000177 -0.015543 -0.049627 0.000000 21 C 0.000000 0.000000 -0.000006 0.000531 0.002188 -0.000000 22 C -0.000000 -0.000000 0.000000 -0.000008 0.000489 0.000000 23 C -0.000000 0.000000 0.000000 -0.000083 0.003885 0.000000 24 C -0.000001 -0.000000 -0.000052 0.003663 -0.034323 -0.000000 25 H -0.000002 -0.000000 0.000091 0.003646 -0.008828 -0.000001 26 H -0.000000 -0.000000 -0.000000 -0.000000 0.000007 0.000000 27 H -0.000000 -0.000000 -0.000000 0.000001 -0.000112 -0.000000 28 H -0.000001 0.000000 0.000000 -0.000151 -0.004218 -0.000000 29 N -0.000000 -0.000000 0.000000 0.000002 -0.000087 -0.000000 30 H -0.000000 0.000000 -0.000000 -0.000001 0.000002 0.000000 31 H 0.000000 0.000000 0.000000 0.000000 0.000001 0.000000 13 14 15 16 17 18 1 C -0.031454 -0.038948 -0.000025 -0.001520 -0.000024 -0.028864 2 C 0.374925 0.383689 0.000002 -0.000382 0.000000 0.380016 3 O 0.003443 0.000784 0.000000 0.009303 -0.000009 0.000246 4 O 0.000000 0.000000 0.005453 -0.000030 -0.005256 -0.000000 5 C -0.000002 -0.000000 -0.009439 0.001788 -0.016693 0.000007 6 N -0.000029 0.000001 0.302510 -0.000266 0.002087 -0.000008 7 C 0.001301 0.000034 -0.008949 0.000852 0.000176 0.000079 8 O 0.002122 -0.000016 0.002948 -0.000055 -0.000001 -0.000012 9 N -0.001600 0.005653 0.002742 -0.030765 0.002314 -0.004531 10 C 0.000269 -0.000090 -0.000959 0.373899 -0.048417 0.002235 11 C 0.000008 0.000001 0.005177 -0.019426 0.384151 0.000211 12 H 0.000195 -0.001333 -0.000003 0.000257 -0.000001 0.003475 13 H 0.500951 -0.019856 -0.000001 -0.000001 0.000000 -0.022139 14 H -0.019856 0.535401 -0.000000 -0.000012 0.000000 -0.024030 15 H -0.000001 -0.000000 0.258719 0.000008 0.000011 0.000000 16 H -0.000001 -0.000012 0.000008 0.380926 -0.004705 0.000627 17 C 0.000000 0.000000 0.000011 -0.004705 4.661602 -0.000014 18 H -0.022139 -0.024030 0.000000 0.000627 -0.000014 0.520636 19 H 0.000035 0.001690 -0.000000 -0.000192 -0.000000 -0.000182 20 C -0.000000 0.000000 0.000001 0.003477 0.616098 0.000004 21 C 0.000000 0.000000 -0.000000 0.000342 -0.024741 -0.000000 22 C 0.000000 -0.000000 0.000000 0.000003 -0.034143 0.000000 23 C -0.000000 -0.000000 -0.000000 -0.000001 -0.034639 0.000000 24 C -0.000000 0.000000 -0.000001 -0.000064 0.515871 -0.000000 25 H -0.000000 0.000000 0.000000 0.003411 -0.031472 -0.000000 26 H -0.000000 -0.000000 -0.000000 -0.000000 0.000343 -0.000000 27 H -0.000000 0.000000 0.000000 0.000000 0.001766 -0.000000 28 H 0.000000 0.000000 0.000012 -0.000001 -0.014875 -0.000000 29 N 0.000000 0.000000 0.000000 -0.000016 0.001343 -0.000000 30 H 0.000000 0.000000 -0.000000 -0.000011 -0.000122 0.000000 31 H -0.000000 -0.000000 -0.000000 0.000000 0.000016 0.000000 19 20 21 22 23 24 1 C -0.021953 -0.000020 -0.000000 -0.000000 -0.000000 0.000001 2 C -0.000480 -0.000001 -0.000000 0.000000 0.000000 -0.000000 3 O 0.260180 -0.000001 -0.000000 -0.000000 0.000000 0.000000 4 O -0.000000 0.000288 -0.000006 -0.000006 0.000771 -0.016907 5 C -0.000001 0.004026 -0.000054 -0.000001 0.000092 -0.006426 6 N 0.000001 -0.000037 -0.000000 0.000000 0.000001 -0.000138 7 C -0.000006 -0.000004 0.000000 -0.000000 -0.000000 -0.000001 8 O 0.000007 0.000000 0.000000 -0.000000 0.000000 -0.000000 9 N 0.004742 0.000177 -0.000006 0.000000 0.000000 -0.000052 10 C 0.000128 -0.015543 0.000531 -0.000008 -0.000083 0.003663 11 C 0.000013 -0.049627 0.002188 0.000489 0.003885 -0.034323 12 H -0.002359 0.000000 -0.000000 0.000000 0.000000 -0.000000 13 H 0.000035 -0.000000 0.000000 0.000000 -0.000000 -0.000000 14 H 0.001690 0.000000 0.000000 -0.000000 -0.000000 0.000000 15 H -0.000000 0.000001 -0.000000 0.000000 -0.000000 -0.000001 16 H -0.000192 0.003477 0.000342 0.000003 -0.000001 -0.000064 17 C -0.000000 0.616098 -0.024741 -0.034143 -0.034639 0.515871 18 H -0.000182 0.000004 -0.000000 0.000000 0.000000 -0.000000 19 H 0.299371 0.000000 0.000000 0.000000 -0.000000 -0.000000 20 C 0.000000 5.043896 0.514143 -0.062223 -0.041537 -0.055962 21 C 0.000000 0.514143 4.363716 0.651132 -0.028479 -0.030690 22 C 0.000000 -0.062223 0.651132 5.011347 0.483582 -0.055526 23 C -0.000000 -0.041537 -0.028479 0.483582 4.903608 0.579581 24 C -0.000000 -0.055962 -0.030690 -0.055526 0.579581 4.963818 25 H 0.000002 0.362101 -0.026490 0.003972 0.000113 0.003299 26 H -0.000000 0.004330 -0.034247 0.377855 -0.026219 0.002297 27 H 0.000000 0.000586 0.001239 -0.027951 0.384718 -0.029787 28 H 0.000000 0.003175 0.000150 0.002682 -0.037610 0.377461 29 N -0.000000 -0.041753 0.261410 -0.064468 0.002609 0.000363 30 H 0.000000 0.000610 -0.026287 0.001933 -0.000061 0.000002 31 H -0.000000 0.001601 -0.027235 0.002094 -0.000040 -0.000008 25 26 27 28 29 30 1 C 0.000022 -0.000000 0.000000 -0.000000 -0.000000 -0.000000 2 C 0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000000 3 O -0.000096 0.000000 -0.000000 -0.000000 0.000000 0.000000 4 O 0.000000 0.000000 0.000001 0.008676 -0.000000 0.000000 5 C -0.000119 0.000000 -0.000002 -0.000132 0.000000 0.000000 6 N -0.000002 0.000000 -0.000000 0.000174 -0.000000 -0.000000 7 C -0.000002 -0.000000 -0.000000 -0.000001 -0.000000 -0.000000 8 O -0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000000 9 N 0.000091 -0.000000 -0.000000 0.000000 0.000000 -0.000000 10 C 0.003646 -0.000000 0.000001 -0.000151 0.000002 -0.000001 11 C -0.008828 0.000007 -0.000112 -0.004218 -0.000087 0.000002 12 H -0.000001 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 H 0.000000 -0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 -0.000000 0.000000 0.000012 0.000000 -0.000000 16 H 0.003411 -0.000000 0.000000 -0.000001 -0.000016 -0.000011 17 C -0.031472 0.000343 0.001766 -0.014875 0.001343 -0.000122 18 H -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.000000 19 H 0.000002 -0.000000 0.000000 0.000000 -0.000000 0.000000 20 C 0.362101 0.004330 0.000586 0.003175 -0.041753 0.000610 21 C -0.026490 -0.034247 0.001239 0.000150 0.261410 -0.026287 22 C 0.003972 0.377855 -0.027951 0.002682 -0.064468 0.001933 23 C 0.000113 -0.026219 0.384718 -0.037610 0.002609 -0.000061 24 C 0.003299 0.002297 -0.029787 0.377461 0.000363 0.000002 25 H 0.499136 -0.000189 0.000016 -0.000095 -0.002634 0.003404 26 H -0.000189 0.489959 -0.001435 -0.000096 -0.006066 0.000071 27 H 0.000016 -0.001435 0.467584 -0.001416 -0.000078 0.000002 28 H -0.000095 -0.000096 -0.001416 0.389784 0.000003 -0.000000 29 N -0.002634 -0.006066 -0.000078 0.000003 7.198478 0.325208 30 H 0.003404 0.000071 0.000002 -0.000000 0.325208 0.346699 31 H -0.000056 0.003711 -0.000000 -0.000000 0.326188 -0.016368 31 1 C 0.000000 2 C -0.000000 3 O 0.000000 4 O 0.000000 5 C -0.000000 6 N 0.000000 7 C 0.000000 8 O 0.000000 9 N 0.000000 10 C 0.000000 11 C 0.000001 12 H 0.000000 13 H -0.000000 14 H -0.000000 15 H -0.000000 16 H 0.000000 17 C 0.000016 18 H 0.000000 19 H -0.000000 20 C 0.001601 21 C -0.027235 22 C 0.002094 23 C -0.000040 24 C -0.000008 25 H -0.000056 26 H 0.003711 27 H -0.000000 28 H -0.000000 29 N 0.326188 30 H -0.016368 31 H 0.337409 Mulliken charges: 1 1 C 0.355772 2 C -0.489464 3 O -0.763853 4 O -0.639041 5 C 0.859890 6 N -0.893616 7 C 1.078615 8 O -0.647882 9 N -0.800362 10 C 0.183300 11 C -0.228386 12 H 0.234281 13 H 0.191831 14 H 0.157031 15 H 0.441793 16 H 0.282554 17 C 0.029333 18 H 0.172245 19 H 0.459001 20 C -0.287806 21 C 0.403383 22 C -0.290764 23 C -0.190291 24 C -0.216472 25 H 0.190774 26 H 0.189681 27 H 0.204869 28 H 0.276478 29 N -1.000501 30 H 0.364921 31 H 0.372686 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.590053 2 C 0.031643 3 O -0.304852 4 O -0.639041 5 C 0.859890 6 N -0.451823 7 C 1.078615 8 O -0.647882 9 N -0.800362 10 C 0.465854 11 C -0.228386 17 C 0.029333 20 C -0.097032 21 C 0.403383 22 C -0.101083 23 C 0.014578 24 C 0.060006 29 N -0.262894 DipInt: DoE/N= T F RetVal/Mat= T F Init=T NMatP= 1 IDeriv=0 Min/MaxMlt= 0 4 Entering OneElI... OneElI was handed 2147257014 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= 1.85D+01 NSMCal= 4851 NSMKep= 3849 PrmmSu-InSpLW: IPartL= 0 NPrtUS= 1 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 0 NThAct= 1. PrSmSu: IncTry= 512 NBBP= 3849 NTPThr= 100 NPartT= 1 Incr= 38 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= 38. PRISM was handed 2146911655 working-precision words and 3849 shell-pairs IPart= 0 NShTot= 3849 NBatch= 56 AvBLen= 68.7 PrsmSu-ThDecC: IPartSL= 0 0 NPrtUSL= 1 1 IThBeg= 0 IThEnd= 0 CPU= -1 GPU= -1 NThAct= 1. PrSmSu: NxtVal= 39. Electronic moments (au): -130.00000000 -0.46521181 2.07566341 0.27004824 -3719.87578210 -1410.96854826 -175.41766114 -4.63377118 -0.51394815 0.21877215 -4957.98718049 -40.74037381 -123.03652822 341.26508902 -3155.58156850 -378.67668261 488.08244792 -370.00423194 60.58798870 208.36526687 -183106.57584908 -31257.41014344 -1183.59658861 -9618.93702866 1064.74753191 -398.42767570 563.23444426 808.98672877 -379.77762678 -37559.21108419 -5558.95821020 -2466.91615614 -1356.71783856 -6.46000326 1997.78199917 Electronic spatial extent (au): = 5306.2620 DipInt: DoE/N= F T RetVal/Mat= T F Init=T NMatP= 1 IDeriv=0 Min/MaxMlt= 0 4 Nuclear moments (au): 130.00000000 -0.00000000 0.00000000 -0.00000000 3646.07801817 1340.05607478 93.84351170 0.00000000 -0.00000000 0.00000000 5070.73469367 137.61660011 118.76810055 -392.17295116 3250.06199018 378.57618199 -525.52896802 363.31247781 -68.89828892 -203.65620169 170800.06382332 27029.98617630 570.85879236 9224.64317414 -973.54294343 462.09144861 -659.02588997 -787.77763442 356.88327221 35290.55248704 3121.64117761 1544.91841034 1272.31289465 73.94274318 -2019.10470371 Total moments (au): -0.00000000 -0.46521181 2.07566341 0.27004824 -73.79776394 -70.91247349 -81.57414944 -4.63377118 -0.51394815 0.21877215 112.74751318 96.87622629 -4.26842766 -50.90786214 94.48042169 -0.10050062 -37.44652009 -6.69175414 -8.31030021 4.70906518 -12306.51202576 -4227.42396715 -612.73779625 -394.29385452 91.20458849 63.66377291 -95.79144570 21.20909435 -22.89435457 -2268.65859715 -2437.31703259 -921.99774580 -84.40494391 67.48273992 -21.32270455 Traceless Quadrup. (au): 1.63036502 4.51565547 -6.14602048 -4.63377118 -0.51394815 0.21877215 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.1825 Y= 5.2758 Z= 0.6864 Tot= 5.4501 Quadrupole moment (field-independent basis, Debye-Ang): XX= -99.2605 YY= -95.3797 ZZ= -109.7200 XY= -6.2326 XZ= -0.6913 YZ= 0.2943 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.1929 YY= 6.0737 ZZ= -8.2666 XY= -6.2326 XZ= -0.6913 YZ= 0.2943 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 80.2493 YYY= 68.9528 ZZZ= -3.0381 XYY= -36.2343 XXY= 67.2475 XXZ= -0.0715 XZZ= -26.6530 YZZ= -4.7629 YYZ= -5.9150 XYZ= 3.3517 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4635.2225 YYYY= -1592.2506 ZZZZ= -230.7864 XXXY= -148.5100 XXXZ= 34.3520 YYYX= 23.9788 YYYZ= -36.0797 ZZZX= 7.9884 ZZZY= -8.6231 XXYY= -854.4856 XXZZ= -918.0105 YYZZ= -347.2686 XXYZ= -31.7909 YYXZ= 25.4172 ZZXY= -8.0312 N-N= 1.289522862476D+03 E-N=-4.569206937174D+03 KE= 8.480098800262D+02 Entering OneElI... OneElI was handed 2147299868 working-precision words. Calculate electrostatic properties NBasis = 296 MinDer = 0 MaxDer = 0 NGrid = 31 NMatD = 1 Requested accuracy = 0.1000D-12 PrtBox: NBox= 1 Levels= 1 BoxLen= 29.89 SMaxX= 17.68 Shift= 7.528395 5.664619 1.786762 Box 1 Number 0 centers from 1 to 98: ShPair: Thresh= 1.00D-13 NBox= 1 BxSize= 2.99D+01 RnKept= 1.72D+01 NSMCal= 4851 NSMKep= 3431 PrmmSu-InSpLW: IPartL= 0 NPrtUS= 12 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 11 NThAct= 12. PrSmSu: IncTry= 512 NBBP= 106361 NTPThr= 100 NPartT= 12 Incr= 88 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= 88. PRISM was handed 178818800 working-precision words and 3431 shell-pairs PRISM was handed 178818800 working-precision words and 3431 shell-pairs PRISM was handed 178818800 working-precision words and 3431 shell-pairs PRISM was handed 178818800 working-precision words and 3431 shell-pairs PRISM was handed 178818800 working-precision words and 3431 shell-pairs PRISM was handed 178818800 working-precision words and 3431 shell-pairs PRISM was handed 178818800 working-precision words and 3431 shell-pairs PRISM was handed 178818800 working-precision words and 3431 shell-pairs PRISM was handed 178818800 working-precision words and 3431 shell-pairs PRISM was handed 178818800 working-precision words and 3431 shell-pairs PRISM was handed 178818800 working-precision words and 3431 shell-pairs PRISM was handed 178818800 working-precision words and 3431 shell-pairs IPart= 0 NShTot= 9548 NBatch= 308 AvBLen= 31.0 PrsmSu-ThDecC: IPartSL= 0 0 NPrtUSL= 12 1 IThBeg= 0 IThEnd= 11 CPU= -1 GPU= -1 NThAct= 12. IPart= 6 NShTot= 8773 NBatch= 283 AvBLen= 31.0 IPart= 5 NShTot= 8866 NBatch= 286 AvBLen= 31.0 PrsmSu-ThDecC: IPartSL= 6 0 NPrtUSL= 12 1 IThBeg= 0 IThEnd= 11 CPU= -1 GPU= -1 NThAct= 11. PrsmSu-ThDecC: IPartSL= 5 0 NPrtUSL= 12 1 IThBeg= 0 IThEnd= 11 CPU= -1 GPU= -1 NThAct= 10. IPart= 7 NShTot= 8711 NBatch= 281 AvBLen= 31.0 PrsmSu-ThDecC: IPartSL= 7 0 NPrtUSL= 12 1 IThBeg= 0 IThEnd= 11 CPU= -1 GPU= -1 NThAct= 9. IPart= 8 NShTot= 8587 NBatch= 277 AvBLen= 31.0 PrsmSu-ThDecC: IPartSL= 8 0 NPrtUSL= 12 1 IThBeg= 0 IThEnd= 11 CPU= -1 GPU= -1 NThAct= 8. IPart= 9 NShTot= 8556 NBatch= 276 AvBLen= 31.0 PrsmSu-ThDecC: IPartSL= 9 0 NPrtUSL= 12 1 IThBeg= 0 IThEnd= 11 CPU= -1 GPU= -1 NThAct= 7. IPart= 11 NShTot= 8277 NBatch= 267 AvBLen= 31.0 PrsmSu-ThDecC: IPartSL= 11 0 NPrtUSL= 12 1 IThBeg= 0 IThEnd= 11 CPU= -1 GPU= -1 NThAct= 6. IPart= 10 NShTot= 8370 NBatch= 270 AvBLen= 31.0 IPart= 4 NShTot= 8866 NBatch= 286 AvBLen= 31.0 PrsmSu-ThDecC: IPartSL= 10 0 NPrtUSL= 12 1 IThBeg= 0 IThEnd= 11 CPU= -1 GPU= -1 NThAct= 5. PrsmSu-ThDecC: IPartSL= 4 0 NPrtUSL= 12 1 IThBeg= 0 IThEnd= 11 CPU= -1 GPU= -1 NThAct= 4. IPart= 2 NShTot= 9362 NBatch= 302 AvBLen= 31.0 PrsmSu-ThDecC: IPartSL= 2 0 NPrtUSL= 12 1 IThBeg= 0 IThEnd= 11 CPU= -1 GPU= -1 NThAct= 3. IPart= 3 NShTot= 8990 NBatch= 290 AvBLen= 31.0 PrsmSu-ThDecC: IPartSL= 3 0 NPrtUSL= 12 1 IThBeg= 0 IThEnd= 11 CPU= -1 GPU= -1 NThAct= 2. IPart= 1 NShTot= 9455 NBatch= 305 AvBLen= 31.0 PrsmSu-ThDecC: IPartSL= 1 0 NPrtUSL= 12 1 IThBeg= 0 IThEnd= 11 CPU= -1 GPU= -1 NThAct= 1. PrSmSu: NxtVal= 1057. -------------------------------------------------------- Center ---- EFG at Nuclei ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.078507 -0.235035 0.156528 2 Atom 0.016029 0.001949 -0.017978 3 Atom 0.229862 -1.422171 1.192309 4 Atom 0.925431 -0.188460 -0.736972 5 Atom 0.157222 0.378695 -0.535918 6 Atom -0.370938 -0.463114 0.834052 7 Atom 0.344107 0.102307 -0.446414 8 Atom -1.100050 1.557373 -0.457323 9 Atom -0.475261 -0.528072 1.003333 10 Atom -0.026145 0.404606 -0.378461 11 Atom 0.053595 0.028325 -0.081920 12 Atom -0.177204 0.103915 0.073289 13 Atom 0.069201 -0.077790 0.008588 14 Atom -0.005405 -0.131184 0.136589 15 Atom 0.084342 -0.333351 0.249009 16 Atom 0.094381 -0.287914 0.193533 17 Atom 0.011786 0.278328 -0.290114 18 Atom -0.192916 0.119444 0.073472 19 Atom -0.025144 -0.180740 0.205883 20 Atom 0.078309 0.127969 -0.206278 21 Atom 0.280782 -0.051687 -0.229096 22 Atom 0.077933 0.118367 -0.196300 23 Atom 0.247160 0.109944 -0.357104 24 Atom 0.169095 0.142517 -0.311612 25 Atom -0.029055 -0.179219 0.208274 26 Atom -0.343187 0.147062 0.196125 27 Atom -0.050147 -0.138391 0.188538 28 Atom 0.118245 -0.309175 0.190930 29 Atom -0.704513 -0.760518 1.465030 30 Atom -0.049292 -0.129740 0.179032 31 Atom -0.266854 0.089091 0.177764 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.077462 0.165390 0.231223 2 Atom 0.016486 -0.011707 -0.024149 3 Atom 0.446118 0.674854 1.150129 4 Atom 1.294711 0.008139 0.018110 5 Atom -0.020182 0.019677 -0.025881 6 Atom 0.066198 -0.032664 0.034898 7 Atom 0.020099 0.015621 -0.025062 8 Atom -0.352796 -0.015542 -0.044051 9 Atom -0.047182 -0.061762 0.050243 10 Atom -0.086900 0.008815 -0.024520 11 Atom -0.071864 0.005127 -0.003966 12 Atom -0.078161 -0.141548 -0.037160 13 Atom -0.128754 0.102831 0.166606 14 Atom 0.211220 -0.006810 0.009760 15 Atom -0.230918 0.002027 0.009743 16 Atom -0.177213 0.004108 0.003404 17 Atom -0.009478 0.008487 -0.015743 18 Atom -0.094471 -0.149754 -0.048934 19 Atom 0.276146 0.017515 0.020663 20 Atom 0.041373 0.007142 -0.008023 21 Atom -0.228597 0.020022 -0.010837 22 Atom -0.053608 0.008964 -0.010022 23 Atom 0.014965 0.016124 -0.012112 24 Atom 0.119253 0.009950 -0.008950 25 Atom 0.257915 -0.012724 0.016964 26 Atom -0.088223 -0.012168 -0.001071 27 Atom 0.259124 -0.013554 0.015934 28 Atom -0.158743 0.002301 0.009097 29 Atom -0.035051 -0.057459 0.058837 30 Atom 0.183906 -0.010974 0.013210 31 Atom -0.056985 -0.010597 0.000830 -------------------------------------------------------- --------------------------------------------------------------------------------- Nuclear Quadrupole Coupling Constant in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.4993 2.398 0.856 0.800 -0.4651 0.8846 -0.0345 6 N(14) Bbb -0.3365 1.616 0.577 0.539 0.8849 0.4656 0.0108 Bcc 0.8358 -4.014 -1.432 -1.339 -0.0256 0.0255 0.9993 Baa -0.5558 2.669 0.953 0.890 0.5007 0.8656 -0.0081 9 N(14) Bbb -0.4518 2.170 0.774 0.724 0.8646 -0.4996 0.0539 Bcc 1.0077 -4.840 -1.727 -1.614 -0.0427 0.0340 0.9985 Baa -0.7777 3.735 1.333 1.246 0.4234 0.9058 -0.0129 29 N(14) Bbb -0.6904 3.316 1.183 1.106 0.9055 -0.4228 0.0357 Bcc 1.4682 -7.051 -2.516 -2.352 -0.0269 0.0268 0.9993 --------------------------------------------------------------------------------- No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Tue May 7 15:12:38 2024, MaxMem= 2147483648 cpu: 1.3 elap: 0.2 FitSet: NAtFit= 31 NAtPot= 31 NAtFrz= 0 MDM= 35 TotChg= 0.00000 Merz-Kollman atomic radii used. Atom Element Radius 1 6 1.50 2 6 1.50 3 8 1.40 4 8 1.40 5 6 1.50 6 7 1.50 7 6 1.50 8 8 1.40 9 7 1.50 10 6 1.50 11 6 1.50 12 1 1.20 13 1 1.20 14 1 1.20 15 1 1.20 16 1 1.20 17 6 1.50 18 1 1.20 19 1 1.20 20 6 1.50 21 6 1.50 22 6 1.50 23 6 1.50 24 6 1.50 25 1 1.20 26 1 1.20 27 1 1.20 28 1 1.20 29 7 1.50 30 1 1.20 31 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 -3.012019 1.435893 -0.172629 Atomic Center 2 is at -3.231814 1.951295 1.258118 Atomic Center 3 is at -2.399959 2.476793 -0.932502 Atomic Center 4 is at 0.147370 -2.962098 0.029547 Atomic Center 5 is at -0.545017 -1.942212 -0.016960 Atomic Center 6 is at -1.865087 -2.086751 -0.047359 Atomic Center 7 is at -2.693970 -0.981247 -0.100132 Atomic Center 8 is at -3.920120 -1.131612 -0.128096 Atomic Center 9 is at -2.149367 0.293104 -0.120575 Atomic Center 10 is at -0.766383 0.475617 -0.087985 Atomic Center 11 is at 0.065937 -0.573767 -0.037166 Atomic Center 12 is at -3.983855 1.154825 -0.602518 Atomic Center 13 is at -3.698235 1.160758 1.863685 Atomic Center 14 is at -3.890541 2.830745 1.232311 Atomic Center 15 is at -2.261731 -2.997587 -0.033262 Atomic Center 16 is at -0.388679 1.457968 -0.103496 Atomic Center 17 is at 1.591031 -0.360772 -0.001508 Atomic Center 18 is at -2.265550 2.230500 1.700948 Atomic Center 19 is at -2.993685 3.267353 -0.945514 Atomic Center 20 is at 2.120304 0.872968 -0.019796 Atomic Center 21 is at 3.515471 1.067210 0.012852 Atomic Center 22 is at 4.329651 0.092094 0.061376 Atomic Center 23 is at 3.837007 -1.272039 0.083384 Atomic Center 24 is at 2.530263 -1.498459 0.054351 Atomic Center 25 is at 1.497042 1.722470 -0.059294 Atomic Center 26 is at 5.374579 0.277245 0.084470 Atomic Center 27 is at 4.517911 -2.084566 0.123972 Atomic Center 28 is at 2.180642 -2.488501 0.071342 Atomic Center 29 is at 4.062825 2.484676 -0.010682 Atomic Center 30 is at 3.391921 3.317251 -0.051032 Atomic Center 31 is at 5.120503 2.650185 0.013682 ESP Fit Center 32 is at -4.574794 2.777492 -0.582318 ESP Fit Center 33 is at -3.331301 0.313734 -1.918715 ESP Fit Center 34 is at -3.012019 0.632258 -2.112776 ESP Fit Center 35 is at -3.216863 1.081092 -2.232278 ESP Fit Center 36 is at -3.231814 1.951295 3.358118 ESP Fit Center 37 is at -2.822124 1.951295 3.317767 ESP Fit Center 38 is at -3.026969 2.306097 3.317767 ESP Fit Center 39 is at -3.436659 2.306097 3.317767 ESP Fit Center 40 is at -3.231814 2.754931 3.198265 ESP Fit Center 41 is at -3.633632 2.647264 3.198265 ESP Fit Center 42 is at -3.927783 2.353113 3.198265 ESP Fit Center 43 is at -3.124165 3.113016 3.004204 ESP Fit Center 44 is at -3.551096 3.073455 3.004204 ESP Fit Center 45 is at -3.934906 2.882340 3.004204 ESP Fit Center 46 is at -4.223760 2.565482 3.004204 ESP Fit Center 47 is at -2.369614 1.165296 3.004204 ESP Fit Center 48 is at -3.020487 3.421105 2.743042 ESP Fit Center 49 is at -3.443141 3.421105 2.743042 ESP Fit Center 50 is at -4.656589 2.369647 2.743042 ESP Fit Center 51 is at -2.259396 0.829064 2.743042 ESP Fit Center 52 is at -3.021347 3.684651 2.424815 ESP Fit Center 53 is at -2.239924 0.514295 2.424815 ESP Fit Center 54 is at -2.712770 3.820724 2.061753 ESP Fit Center 55 is at -1.975790 0.472589 2.061753 ESP Fit Center 56 is at -5.280896 1.742924 1.667807 ESP Fit Center 57 is at -2.428179 3.891442 1.258118 ESP Fit Center 58 is at -5.331814 1.951295 1.258118 ESP Fit Center 59 is at -5.291463 1.541606 1.258118 ESP Fit Center 60 is at -2.142334 3.699205 0.848428 ESP Fit Center 61 is at -2.516487 3.882736 0.848428 ESP Fit Center 62 is at -5.280896 1.742924 0.848428 ESP Fit Center 63 is at -5.197006 1.334712 0.848428 ESP Fit Center 64 is at -5.032661 0.951744 0.848428 ESP Fit Center 65 is at -5.160588 1.741529 0.454482 ESP Fit Center 66 is at -1.886442 3.508074 0.653172 ESP Fit Center 67 is at -1.174619 3.264271 0.378994 ESP Fit Center 68 is at -1.446112 3.577590 0.378994 ESP Fit Center 69 is at -1.794880 3.801730 0.378994 ESP Fit Center 70 is at -0.912507 3.294526 0.047498 ESP Fit Center 71 is at -1.162600 3.638750 0.047498 ESP Fit Center 72 is at -1.490441 3.909963 0.047498 ESP Fit Center 73 is at -1.875430 4.091125 0.047498 ESP Fit Center 74 is at -0.720489 3.285583 -0.326828 ESP Fit Center 75 is at -0.942570 3.639022 -0.326828 ESP Fit Center 76 is at -1.237730 3.934182 -0.326828 ESP Fit Center 77 is at -1.591169 4.156262 -0.326828 ESP Fit Center 78 is at -0.630856 3.295267 -0.727626 ESP Fit Center 79 is at -0.848164 3.656436 -0.727626 ESP Fit Center 80 is at -1.138033 3.962447 -0.727626 ESP Fit Center 81 is at -1.486908 4.198990 -0.727626 ESP Fit Center 82 is at -0.496269 2.895827 -1.137378 ESP Fit Center 83 is at -0.630856 3.295267 -1.137378 ESP Fit Center 84 is at -0.848164 3.656436 -1.137378 ESP Fit Center 85 is at -1.138033 3.962447 -1.137378 ESP Fit Center 86 is at -1.486908 4.198990 -1.137378 ESP Fit Center 87 is at -0.535888 2.476793 -1.538175 ESP Fit Center 88 is at -0.582624 2.891587 -1.538175 ESP Fit Center 89 is at -0.720489 3.285583 -1.538175 ESP Fit Center 90 is at -0.942570 3.639022 -1.538175 ESP Fit Center 91 is at -1.237730 3.934182 -1.538175 ESP Fit Center 92 is at -1.591169 4.156262 -1.538175 ESP Fit Center 93 is at -0.702549 2.476793 -1.912502 ESP Fit Center 94 is at -0.755876 2.898921 -1.912502 ESP Fit Center 95 is at -0.912507 3.294526 -1.912502 ESP Fit Center 96 is at -1.162600 3.638750 -1.912502 ESP Fit Center 97 is at -1.490441 3.909963 -1.912502 ESP Fit Center 98 is at -1.875430 4.091125 -1.912502 ESP Fit Center 99 is at -4.083984 2.264051 -1.912502 ESP Fit Center 100 is at -0.912507 1.659059 -1.912502 ESP Fit Center 101 is at -0.755876 2.054664 -1.912502 ESP Fit Center 102 is at -0.943395 2.476793 -2.243998 ESP Fit Center 103 is at -1.002396 2.887154 -2.243998 ESP Fit Center 104 is at -1.174619 3.264271 -2.243998 ESP Fit Center 105 is at -1.446112 3.577590 -2.243998 ESP Fit Center 106 is at -1.794880 3.801730 -2.243998 ESP Fit Center 107 is at -3.856523 2.476793 -2.243998 ESP Fit Center 108 is at -3.797522 2.066431 -2.243998 ESP Fit Center 109 is at -3.625298 1.689315 -2.243998 ESP Fit Center 110 is at -3.353805 1.375995 -2.243998 ESP Fit Center 111 is at -2.607250 1.035055 -2.243998 ESP Fit Center 112 is at -2.192668 1.035055 -2.243998 ESP Fit Center 113 is at -1.794880 1.151856 -2.243998 ESP Fit Center 114 is at -1.446112 1.375995 -2.243998 ESP Fit Center 115 is at -1.174619 1.689315 -2.243998 ESP Fit Center 116 is at -1.002396 2.066431 -2.243998 ESP Fit Center 117 is at -1.247900 2.476793 -2.518175 ESP Fit Center 118 is at -1.325696 2.892964 -2.518175 ESP Fit Center 119 is at -1.548577 3.252930 -2.518175 ESP Fit Center 120 is at -1.886442 3.508074 -2.518175 ESP Fit Center 121 is at -2.293660 3.623937 -2.518175 ESP Fit Center 122 is at -3.532402 2.688483 -2.518175 ESP Fit Center 123 is at -3.532402 2.265102 -2.518175 ESP Fit Center 124 is at -3.379459 1.870312 -2.518175 ESP Fit Center 125 is at -3.094230 1.557430 -2.518175 ESP Fit Center 126 is at -2.715235 1.368713 -2.518175 ESP Fit Center 127 is at -2.293660 1.329648 -2.518175 ESP Fit Center 128 is at -1.886442 1.445512 -2.518175 ESP Fit Center 129 is at -1.548577 1.700655 -2.518175 ESP Fit Center 130 is at -1.325696 2.060621 -2.518175 ESP Fit Center 131 is at -1.602755 2.476793 -2.723051 ESP Fit Center 132 is at -1.709560 2.875395 -2.723051 ESP Fit Center 133 is at -2.001357 3.167191 -2.723051 ESP Fit Center 134 is at -2.399959 3.273996 -2.723051 ESP Fit Center 135 is at -2.798561 3.167191 -2.723051 ESP Fit Center 136 is at -3.090358 2.875395 -2.723051 ESP Fit Center 137 is at -3.197163 2.476793 -2.723051 ESP Fit Center 138 is at -3.090358 2.078191 -2.723051 ESP Fit Center 139 is at -2.798561 1.786394 -2.723051 ESP Fit Center 140 is at -2.399959 1.679589 -2.723051 ESP Fit Center 141 is at -2.001357 1.786394 -2.723051 ESP Fit Center 142 is at -1.709560 2.078191 -2.723051 ESP Fit Center 143 is at -1.992452 2.476793 -2.849671 ESP Fit Center 144 is at -2.196205 2.829704 -2.849671 ESP Fit Center 145 is at -2.603712 2.829704 -2.849671 ESP Fit Center 146 is at -2.807466 2.476793 -2.849671 ESP Fit Center 147 is at -2.603712 2.123881 -2.849671 ESP Fit Center 148 is at -2.196205 2.123881 -2.849671 ESP Fit Center 149 is at -2.399959 2.476793 -2.892502 ESP Fit Center 150 is at 0.147370 -2.962098 1.989547 ESP Fit Center 151 is at 0.554877 -2.962098 1.946716 ESP Fit Center 152 is at 0.351123 -2.609187 1.946716 ESP Fit Center 153 is at -0.056383 -2.609187 1.946716 ESP Fit Center 154 is at -0.260137 -2.962098 1.946716 ESP Fit Center 155 is at -0.056383 -3.315010 1.946716 ESP Fit Center 156 is at 0.351123 -3.315010 1.946716 ESP Fit Center 157 is at 0.944574 -2.962098 1.820096 ESP Fit Center 158 is at 0.837769 -2.563497 1.820096 ESP Fit Center 159 is at 0.545972 -2.271700 1.820096 ESP Fit Center 160 is at -0.649834 -2.962098 1.820096 ESP Fit Center 161 is at -0.543029 -3.360700 1.820096 ESP Fit Center 162 is at -0.251232 -3.652497 1.820096 ESP Fit Center 163 is at 0.147370 -3.759302 1.820096 ESP Fit Center 164 is at 0.545972 -3.652497 1.820096 ESP Fit Center 165 is at 0.837769 -3.360700 1.820096 ESP Fit Center 166 is at 1.299429 -2.962098 1.615220 ESP Fit Center 167 is at 1.221633 -2.545927 1.615220 ESP Fit Center 168 is at 0.998752 -2.185961 1.615220 ESP Fit Center 169 is at -0.832130 -3.568579 1.615220 ESP Fit Center 170 is at -0.546901 -3.881461 1.615220 ESP Fit Center 171 is at -0.167906 -4.070178 1.615220 ESP Fit Center 172 is at 0.253669 -4.109243 1.615220 ESP Fit Center 173 is at 0.660887 -3.993379 1.615220 ESP Fit Center 174 is at 0.998752 -3.738236 1.615220 ESP Fit Center 175 is at 1.221633 -3.378270 1.615220 ESP Fit Center 176 is at -1.077970 -3.749576 1.341043 ESP Fit Center 177 is at -0.806477 -4.062896 1.341043 ESP Fit Center 178 is at -0.457709 -4.287036 1.341043 ESP Fit Center 179 is at -0.059921 -4.403837 1.341043 ESP Fit Center 180 is at 0.354661 -4.403837 1.341043 ESP Fit Center 181 is at 0.752448 -4.287036 1.341043 ESP Fit Center 182 is at 1.101216 -4.062896 1.341043 ESP Fit Center 183 is at 1.372709 -3.749576 1.341043 ESP Fit Center 184 is at -1.225863 -3.959811 1.009547 ESP Fit Center 185 is at -0.934600 -4.269975 1.009547 ESP Fit Center 186 is at -0.575352 -4.497961 1.009547 ESP Fit Center 187 is at -0.170693 -4.629442 1.009547 ESP Fit Center 188 is at 0.253951 -4.656159 1.009547 ESP Fit Center 189 is at 0.671898 -4.576431 1.009547 ESP Fit Center 190 is at 1.056888 -4.395269 1.009547 ESP Fit Center 191 is at 1.384728 -4.124055 1.009547 ESP Fit Center 192 is at 1.634821 -3.779832 1.009547 ESP Fit Center 193 is at -1.014859 -4.419488 0.635220 ESP Fit Center 194 is at -0.661420 -4.641568 0.635220 ESP Fit Center 195 is at -0.267425 -4.779433 0.635220 ESP Fit Center 196 is at 0.147370 -4.826169 0.635220 ESP Fit Center 197 is at 0.562165 -4.779433 0.635220 ESP Fit Center 198 is at 0.956160 -4.641568 0.635220 ESP Fit Center 199 is at 1.309599 -4.419488 0.635220 ESP Fit Center 200 is at 1.604759 -4.124328 0.635220 ESP Fit Center 201 is at -0.946531 -4.575482 0.234423 ESP Fit Center 202 is at -0.574127 -4.772918 0.234423 ESP Fit Center 203 is at -0.167986 -4.885683 0.234423 ESP Fit Center 204 is at 0.252901 -4.908503 0.234423 ESP Fit Center 205 is at 0.668853 -4.840311 0.234423 ESP Fit Center 206 is at 1.060421 -4.684296 0.234423 ESP Fit Center 207 is at 1.409296 -4.447753 0.234423 ESP Fit Center 208 is at 1.699165 -4.141742 0.234423 ESP Fit Center 209 is at -0.946531 -4.575482 -0.175329 ESP Fit Center 210 is at -0.574127 -4.772918 -0.175329 ESP Fit Center 211 is at -0.167986 -4.885683 -0.175329 ESP Fit Center 212 is at 0.252901 -4.908503 -0.175329 ESP Fit Center 213 is at 0.668853 -4.840311 -0.175329 ESP Fit Center 214 is at 1.060421 -4.684296 -0.175329 ESP Fit Center 215 is at 1.409296 -4.447753 -0.175329 ESP Fit Center 216 is at 1.699165 -4.141742 -0.175329 ESP Fit Center 217 is at -1.014859 -4.419488 -0.576127 ESP Fit Center 218 is at -0.661420 -4.641568 -0.576127 ESP Fit Center 219 is at -0.267425 -4.779433 -0.576127 ESP Fit Center 220 is at 0.147370 -4.826169 -0.576127 ESP Fit Center 221 is at 0.562165 -4.779433 -0.576127 ESP Fit Center 222 is at 0.956160 -4.641568 -0.576127 ESP Fit Center 223 is at 1.309599 -4.419488 -0.576127 ESP Fit Center 224 is at 1.604759 -4.124328 -0.576127 ESP Fit Center 225 is at -1.225863 -3.959811 -0.950453 ESP Fit Center 226 is at -0.934600 -4.269975 -0.950453 ESP Fit Center 227 is at -0.575352 -4.497961 -0.950453 ESP Fit Center 228 is at -0.170693 -4.629442 -0.950453 ESP Fit Center 229 is at 0.253951 -4.656159 -0.950453 ESP Fit Center 230 is at 0.671898 -4.576431 -0.950453 ESP Fit Center 231 is at 1.056888 -4.395269 -0.950453 ESP Fit Center 232 is at 1.384728 -4.124055 -0.950453 ESP Fit Center 233 is at 1.634821 -3.779832 -0.950453 ESP Fit Center 234 is at -1.077970 -3.749576 -1.281949 ESP Fit Center 235 is at -0.806477 -4.062896 -1.281949 ESP Fit Center 236 is at -0.457709 -4.287036 -1.281949 ESP Fit Center 237 is at -0.059921 -4.403837 -1.281949 ESP Fit Center 238 is at 0.354661 -4.403837 -1.281949 ESP Fit Center 239 is at 0.752448 -4.287036 -1.281949 ESP Fit Center 240 is at 1.101216 -4.062896 -1.281949 ESP Fit Center 241 is at 1.372709 -3.749576 -1.281949 ESP Fit Center 242 is at 1.544933 -3.372460 -1.281949 ESP Fit Center 243 is at 1.299429 -2.962098 -1.556127 ESP Fit Center 244 is at 1.221633 -2.545927 -1.556127 ESP Fit Center 245 is at 0.998752 -2.185961 -1.556127 ESP Fit Center 246 is at -0.832130 -3.568579 -1.556127 ESP Fit Center 247 is at -0.546901 -3.881461 -1.556127 ESP Fit Center 248 is at -0.167906 -4.070178 -1.556127 ESP Fit Center 249 is at 0.253669 -4.109243 -1.556127 ESP Fit Center 250 is at 0.660887 -3.993379 -1.556127 ESP Fit Center 251 is at 0.998752 -3.738236 -1.556127 ESP Fit Center 252 is at 1.221633 -3.378270 -1.556127 ESP Fit Center 253 is at 0.944574 -2.962098 -1.761002 ESP Fit Center 254 is at 0.837769 -2.563497 -1.761002 ESP Fit Center 255 is at -0.543029 -3.360700 -1.761002 ESP Fit Center 256 is at -0.251232 -3.652497 -1.761002 ESP Fit Center 257 is at 0.147370 -3.759302 -1.761002 ESP Fit Center 258 is at 0.545972 -3.652497 -1.761002 ESP Fit Center 259 is at 0.837769 -3.360700 -1.761002 ESP Fit Center 260 is at 0.554877 -2.962098 -1.887623 ESP Fit Center 261 is at 0.351123 -2.609187 -1.887623 ESP Fit Center 262 is at -0.260137 -2.962098 -1.887623 ESP Fit Center 263 is at -0.056383 -3.315010 -1.887623 ESP Fit Center 264 is at 0.351123 -3.315010 -1.887623 ESP Fit Center 265 is at 0.147370 -2.962098 -1.930453 ESP Fit Center 266 is at -0.545017 -1.942212 2.083040 ESP Fit Center 267 is at -0.135327 -1.942212 2.042689 ESP Fit Center 268 is at -0.340172 -1.587411 2.042689 ESP Fit Center 269 is at -0.749862 -1.587411 2.042689 ESP Fit Center 270 is at -0.954706 -1.942212 2.042689 ESP Fit Center 271 is at -0.749862 -2.297014 2.042689 ESP Fit Center 272 is at -0.340172 -2.297014 2.042689 ESP Fit Center 273 is at 0.258619 -1.942212 1.923187 ESP Fit Center 274 is at 0.150952 -1.540395 1.923187 ESP Fit Center 275 is at -0.545017 -1.138577 1.923187 ESP Fit Center 276 is at -0.946834 -1.246244 1.923187 ESP Fit Center 277 is at -1.240985 -1.540395 1.923187 ESP Fit Center 278 is at -0.946834 -2.638181 1.923187 ESP Fit Center 279 is at -0.545017 -2.745847 1.923187 ESP Fit Center 280 is at 0.150952 -2.344030 1.923187 ESP Fit Center 281 is at 0.621681 -1.942212 1.729126 ESP Fit Center 282 is at -1.248109 -1.011168 1.729126 ESP Fit Center 283 is at -0.864299 -3.064372 1.729126 ESP Fit Center 284 is at 0.939908 -1.942212 -1.501884 ESP Fit Center 285 is at 0.621681 -1.942212 -1.763046 ESP Fit Center 286 is at -1.248109 -1.011168 -1.763046 ESP Fit Center 287 is at -0.864299 -3.064372 -1.763046 ESP Fit Center 288 is at 0.258619 -1.942212 -1.957107 ESP Fit Center 289 is at 0.150952 -1.540395 -1.957107 ESP Fit Center 290 is 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3.055743 -0.103496 ESP Fit Center 901 is at -0.283191 3.134653 -0.103496 ESP Fit Center 902 is at -0.703479 3.108210 -0.103496 ESP Fit Center 903 is at 0.031321 3.025429 -0.538312 ESP Fit Center 904 is at -0.388679 3.080723 -0.538312 ESP Fit Center 905 is at 0.142864 2.812317 -0.943496 ESP Fit Center 906 is at -0.279952 2.908822 -0.943496 ESP Fit Center 907 is at 0.140831 2.521367 -1.291435 ESP Fit Center 908 is at -0.279070 2.640840 -1.291435 ESP Fit Center 909 is at 0.451321 1.457968 -1.558419 ESP Fit Center 910 is at 0.338782 1.877968 -1.558419 ESP Fit Center 911 is at 0.031321 2.185429 -1.558419 ESP Fit Center 912 is at -0.388679 2.297968 -1.558419 ESP Fit Center 913 is at -0.171271 1.834529 -1.726251 ESP Fit Center 914 is at -0.606087 1.834529 -1.726251 ESP Fit Center 915 is at 1.591031 -0.360772 2.098492 ESP Fit Center 916 is at 2.000721 -0.360772 2.058141 ESP Fit Center 917 is at 1.795876 -0.005970 2.058141 ESP Fit Center 918 is at 1.386186 -0.005970 2.058141 ESP Fit Center 919 is at 1.181342 -0.360772 2.058141 ESP Fit Center 920 is at 1.386186 -0.715573 2.058141 ESP Fit Center 921 is at 1.795876 -0.715573 2.058141 ESP Fit Center 922 is at 2.394666 -0.360772 1.938639 ESP Fit Center 923 is at 2.287000 0.041046 1.938639 ESP Fit Center 924 is at 1.189214 0.335197 1.938639 ESP Fit Center 925 is at 0.895063 0.041046 1.938639 ESP Fit Center 926 is at 0.787396 -0.360772 1.938639 ESP Fit Center 927 is at 0.895063 -0.762589 1.938639 ESP Fit Center 928 is at 1.189214 -1.056740 1.938639 ESP Fit Center 929 is at 1.591031 -1.164407 1.938639 ESP Fit Center 930 is at 0.887939 0.570273 1.744579 ESP Fit Center 931 is at 1.271749 -1.482931 1.744579 ESP Fit Center 932 is at 0.974171 -1.711506 1.483417 ESP Fit Center 933 is at 2.757729 -0.360772 -1.747594 ESP Fit Center 934 is at 0.887939 0.570273 -1.747594 ESP Fit Center 935 is at 1.271749 -1.482931 -1.747594 ESP Fit Center 936 is at 2.394666 -0.360772 -1.941655 ESP Fit Center 937 is at 2.287000 0.041046 -1.941655 ESP Fit Center 938 is at 1.189214 0.335197 -1.941655 ESP Fit Center 939 is at 0.895063 0.041046 -1.941655 ESP Fit Center 940 is at 1.189214 -1.056740 -1.941655 ESP Fit Center 941 is at 1.591031 -1.164407 -1.941655 ESP Fit Center 942 is at 1.992849 -1.056740 -1.941655 ESP Fit Center 943 is at 2.287000 -0.762589 -1.941655 ESP Fit Center 944 is at 2.000721 -0.360772 -2.061157 ESP Fit Center 945 is at 1.795876 -0.005970 -2.061157 ESP Fit Center 946 is at 1.386186 -0.005970 -2.061157 ESP Fit Center 947 is at 1.181342 -0.360772 -2.061157 ESP Fit Center 948 is at 1.386186 -0.715573 -2.061157 ESP Fit Center 949 is at 1.795876 -0.715573 -2.061157 ESP Fit Center 950 is at 1.591031 -0.360772 -2.101508 ESP Fit Center 951 is at -2.265550 2.230500 3.380948 ESP Fit Center 952 is at -1.830734 2.230500 3.323703 ESP Fit Center 953 is at -2.048142 2.607061 3.323703 ESP Fit Center 954 is at -2.482958 2.607061 3.323703 ESP Fit Center 955 is at -2.700366 2.230500 3.323703 ESP Fit Center 956 is at -2.482958 1.853938 3.323703 ESP Fit Center 957 is at -2.048142 1.853938 3.323703 ESP Fit Center 958 is at -1.425550 2.230500 3.155871 ESP Fit Center 959 is at -1.538089 2.650500 3.155871 ESP Fit Center 960 is at -1.845550 2.957961 3.155871 ESP Fit Center 961 is at -2.265550 3.070500 3.155871 ESP Fit Center 962 is at -2.685550 2.957961 3.155871 ESP Fit Center 963 is at -2.265550 1.390500 3.155871 ESP Fit Center 964 is at -1.845550 1.503038 3.155871 ESP Fit Center 965 is at -1.538089 1.810500 3.155871 ESP Fit Center 966 is at -1.077611 2.230500 2.888888 ESP Fit Center 967 is at -1.157830 2.659633 2.888888 ESP Fit Center 968 is at -1.387652 3.030809 2.888888 ESP Fit Center 969 is at -1.736040 3.293899 2.888888 ESP Fit Center 970 is at -2.155941 3.413372 2.888888 ESP Fit Center 971 is at -2.590645 3.373090 2.888888 ESP Fit Center 972 is at -2.155941 1.047628 2.888888 ESP Fit Center 973 is at -1.736040 1.167100 2.888888 ESP Fit Center 974 is at -1.387652 1.430190 2.888888 ESP Fit Center 975 is at -1.157830 1.801367 2.888888 ESP Fit Center 976 is at -0.810627 2.230500 2.540948 ESP Fit Center 977 is at -0.875266 2.659346 2.540948 ESP Fit Center 978 is at -1.063437 3.050087 2.540948 ESP Fit Center 979 is at -1.358421 3.368004 2.540948 ESP Fit Center 980 is at -1.734007 3.584849 2.540948 ESP Fit Center 981 is at -2.156824 3.681354 2.540948 ESP Fit Center 982 is at -2.589301 3.648944 2.540948 ESP Fit Center 983 is at -1.734007 0.876150 2.540948 ESP Fit Center 984 is at -1.358421 1.092995 2.540948 ESP Fit Center 985 is at -1.063437 1.410913 2.540948 ESP Fit Center 986 is at -0.875266 1.801654 2.540948 ESP Fit Center 987 is at -0.642795 2.230500 2.135764 ESP Fit Center 988 is at -0.698089 2.650500 2.135764 ESP Fit Center 989 is at -0.860203 3.041877 2.135764 ESP Fit Center 990 is at -1.118089 3.377961 2.135764 ESP Fit Center 991 is at -1.454172 3.635847 2.135764 ESP Fit Center 992 is at -1.845550 3.797961 2.135764 ESP Fit Center 993 is at -2.265550 3.853255 2.135764 ESP Fit Center 994 is at -2.685550 3.797961 2.135764 ESP Fit Center 995 is at -1.454172 0.825152 2.135764 ESP Fit Center 996 is at -1.118089 1.083038 2.135764 ESP Fit Center 997 is at -0.860203 1.419122 2.135764 ESP Fit Center 998 is at -0.698089 1.810500 2.135764 ESP Fit Center 999 is at -0.585550 2.230500 1.700948 ESP Fit Center 1000 is at -0.638330 2.648299 1.700948 ESP Fit Center 1001 is at -0.793355 3.039846 1.700948 ESP Fit Center 1002 is at -1.040883 3.380539 1.700948 ESP Fit Center 1003 is at -1.365361 3.648971 1.700948 ESP Fit Center 1004 is at -1.746402 3.828275 1.700948 ESP Fit Center 1005 is at -2.160062 3.907185 1.700948 ESP Fit Center 1006 is at -0.638330 1.812701 1.700948 ESP Fit Center 1007 is at -0.698089 2.650500 1.266132 ESP Fit Center 1008 is at -0.860203 3.041877 1.266132 ESP Fit Center 1009 is at -1.118089 3.377961 1.266132 ESP Fit Center 1010 is at -1.454172 3.635847 1.266132 ESP Fit Center 1011 is at -1.845550 3.797961 1.266132 ESP Fit Center 1012 is at -2.265550 3.853255 1.266132 ESP Fit Center 1013 is at -1.063437 3.050087 0.860948 ESP Fit Center 1014 is at -1.358421 3.368004 0.860948 ESP Fit Center 1015 is at -1.734007 3.584849 0.860948 ESP Fit Center 1016 is at -2.573685 3.994815 0.509409 ESP Fit Center 1017 is at -2.993685 4.107353 0.509409 ESP Fit Center 1018 is at -2.115787 4.067663 0.242426 ESP Fit Center 1019 is at -2.464175 4.330753 0.242426 ESP Fit Center 1020 is at -2.884076 4.450225 0.242426 ESP Fit Center 1021 is at -3.318780 4.409944 0.242426 ESP Fit Center 1022 is at -3.709578 4.215350 0.242426 ESP Fit Center 1023 is at -2.086555 4.404858 -0.105514 ESP Fit Center 1024 is at -2.462142 4.621703 -0.105514 ESP Fit Center 1025 is at -2.884958 4.718208 -0.105514 ESP Fit Center 1026 is at -3.317435 4.685798 -0.105514 ESP Fit Center 1027 is at -3.721146 4.527353 -0.105514 ESP Fit Center 1028 is at -4.060219 4.256952 -0.105514 ESP Fit Center 1029 is at -4.304525 3.898621 -0.105514 ESP Fit Center 1030 is at -1.846223 4.414815 -0.510698 ESP Fit Center 1031 is 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-4.555709 3.885803 -0.945514 ESP Fit Center 1050 is at -4.660437 3.477913 -0.945514 ESP Fit Center 1051 is at -4.660437 3.056794 -0.945514 ESP Fit Center 1052 is at -1.846223 4.414815 -1.380330 ESP Fit Center 1053 is at -2.182307 4.672701 -1.380330 ESP Fit Center 1054 is at -2.573685 4.834815 -1.380330 ESP Fit Center 1055 is at -2.993685 4.890109 -1.380330 ESP Fit Center 1056 is at -3.413685 4.834815 -1.380330 ESP Fit Center 1057 is at -3.805062 4.672701 -1.380330 ESP Fit Center 1058 is at -4.141146 4.414815 -1.380330 ESP Fit Center 1059 is at -4.399032 4.078731 -1.380330 ESP Fit Center 1060 is at -4.561146 3.687353 -1.380330 ESP Fit Center 1061 is at -4.616440 3.267353 -1.380330 ESP Fit Center 1062 is at -4.561146 2.847353 -1.380330 ESP Fit Center 1063 is at -2.086555 4.404858 -1.785514 ESP Fit Center 1064 is at -2.462142 4.621703 -1.785514 ESP Fit Center 1065 is at -2.884958 4.718208 -1.785514 ESP Fit Center 1066 is at -3.317435 4.685798 -1.785514 ESP Fit Center 1067 is at -3.721146 4.527353 -1.785514 ESP Fit Center 1068 is at -4.060219 4.256952 -1.785514 ESP Fit Center 1069 is at -4.304525 3.898621 -1.785514 ESP Fit Center 1070 is at -4.432357 3.484198 -1.785514 ESP Fit Center 1071 is at -4.432357 3.050508 -1.785514 ESP Fit Center 1072 is at -4.304525 2.636086 -1.785514 ESP Fit Center 1073 is at -2.115787 4.067663 -2.133453 ESP Fit Center 1074 is at -2.464175 4.330753 -2.133453 ESP Fit Center 1075 is at -2.884076 4.450225 -2.133453 ESP Fit Center 1076 is at -3.318780 4.409944 -2.133453 ESP Fit Center 1077 is at -3.709578 4.215350 -2.133453 ESP Fit Center 1078 is at -4.003691 3.892723 -2.133453 ESP Fit Center 1079 is at -4.161397 3.485637 -2.133453 ESP Fit Center 1080 is at -4.161397 3.049070 -2.133453 ESP Fit Center 1081 is at -4.003691 2.641984 -2.133453 ESP Fit Center 1082 is at -2.573685 3.994815 -2.400436 ESP Fit Center 1083 is at -2.993685 4.107353 -2.400436 ESP Fit Center 1084 is at -3.413685 3.994815 -2.400436 ESP Fit Center 1085 is at -3.721146 3.687353 -2.400436 ESP Fit Center 1086 is at -3.833685 3.267353 -2.400436 ESP Fit Center 1087 is at -3.721146 2.847353 -2.400436 ESP Fit Center 1088 is at -2.776277 3.643915 -2.568269 ESP Fit Center 1089 is at -3.211093 3.643915 -2.568269 ESP Fit Center 1090 is at -3.428501 3.267353 -2.568269 ESP Fit Center 1091 is at -2.993685 3.267353 -2.625514 ESP Fit Center 1092 is at 2.120304 0.872968 2.080204 ESP Fit Center 1093 is at 2.529994 0.872968 2.039853 ESP Fit Center 1094 is at 2.325149 1.227770 2.039853 ESP Fit Center 1095 is at 1.915459 1.227770 2.039853 ESP Fit Center 1096 is at 1.710614 0.872968 2.039853 ESP Fit Center 1097 is at 1.915459 0.518166 2.039853 ESP Fit Center 1098 is at 2.325149 0.518166 2.039853 ESP Fit Center 1099 is at 2.522122 1.568936 1.920351 ESP Fit Center 1100 is at 2.120304 1.676603 1.920351 ESP Fit Center 1101 is at 1.718486 1.568936 1.920351 ESP Fit Center 1102 is at 1.424335 1.274786 1.920351 ESP Fit Center 1103 is at 1.316669 0.872968 1.920351 ESP Fit Center 1104 is at 1.424335 0.471150 1.920351 ESP Fit Center 1105 is at 2.522122 0.176999 1.920351 ESP Fit Center 1106 is at 2.816272 0.471150 1.920351 ESP Fit Center 1107 is at 2.640346 1.917353 1.726290 ESP Fit Center 1108 is at 2.227953 2.034688 1.726290 ESP Fit Center 1109 is at 1.801022 1.995127 1.726290 ESP Fit Center 1110 is at 1.417212 1.804013 1.726290 ESP Fit Center 1111 is at 1.128358 1.487155 1.726290 ESP Fit Center 1112 is at 0.973472 1.087348 1.726290 ESP Fit Center 1113 is at 2.331631 2.342778 1.465128 ESP Fit Center 1114 is at 1.908977 2.342778 1.465128 ESP Fit Center 1115 is at 0.695530 1.291319 1.465128 ESP Fit Center 1116 is at 0.635380 0.872968 1.465128 ESP Fit Center 1117 is at 2.331631 2.342778 -1.504720 ESP Fit Center 1118 is at 0.695530 1.291319 -1.504720 ESP Fit Center 1119 is at 2.640346 1.917353 -1.765882 ESP Fit Center 1120 is at 2.227953 2.034688 -1.765882 ESP Fit Center 1121 is at 1.801022 1.995127 -1.765882 ESP Fit Center 1122 is at 1.417212 1.804013 -1.765882 ESP Fit Center 1123 is at 1.128358 1.487155 -1.765882 ESP Fit Center 1124 is at 0.973472 1.087348 -1.765882 ESP Fit Center 1125 is at 0.973472 0.658588 -1.765882 ESP Fit Center 1126 is at 2.816272 1.274786 -1.959943 ESP Fit Center 1127 is at 2.522122 1.568936 -1.959943 ESP Fit Center 1128 is at 2.120304 1.676603 -1.959943 ESP Fit Center 1129 is at 1.718486 1.568936 -1.959943 ESP Fit Center 1130 is at 1.424335 1.274786 -1.959943 ESP Fit Center 1131 is at 1.316669 0.872968 -1.959943 ESP Fit Center 1132 is at 1.424335 0.471150 -1.959943 ESP Fit Center 1133 is at 2.522122 0.176999 -1.959943 ESP Fit Center 1134 is at 2.816272 0.471150 -1.959943 ESP Fit Center 1135 is at 2.529994 0.872968 -2.079445 ESP Fit Center 1136 is at 2.325149 1.227770 -2.079445 ESP Fit Center 1137 is at 1.915459 1.227770 -2.079445 ESP Fit Center 1138 is at 1.710614 0.872968 -2.079445 ESP Fit Center 1139 is at 1.915459 0.518166 -2.079445 ESP Fit Center 1140 is at 2.325149 0.518166 -2.079445 ESP Fit Center 1141 is at 2.120304 0.872968 -2.119796 ESP Fit Center 1142 is at 3.515471 1.067210 2.112852 ESP Fit Center 1143 is at 3.925160 1.067210 2.072501 ESP Fit Center 1144 is at 3.720315 1.422012 2.072501 ESP Fit Center 1145 is at 3.310626 1.422012 2.072501 ESP Fit Center 1146 is at 3.105781 1.067210 2.072501 ESP Fit Center 1147 is at 3.310626 0.712409 2.072501 ESP Fit Center 1148 is at 3.720315 0.712409 2.072501 ESP Fit Center 1149 is at 4.319106 1.067210 1.952999 ESP Fit Center 1150 is at 4.211439 1.469028 1.952999 ESP Fit Center 1151 is at 3.515471 1.870845 1.952999 ESP Fit Center 1152 is at 3.113653 1.763179 1.952999 ESP Fit Center 1153 is at 2.819502 1.469028 1.952999 ESP Fit Center 1154 is at 2.819502 0.665393 1.952999 ESP Fit Center 1155 is at 3.113653 0.371242 1.952999 ESP Fit Center 1156 is at 4.603384 1.488670 1.758938 ESP Fit Center 1157 is at 2.812378 1.998255 1.758938 ESP Fit Center 1158 is at 2.812378 1.998255 -1.733235 ESP Fit Center 1159 is at 3.196189 -0.054949 -1.733235 ESP Fit Center 1160 is at 4.319106 1.067210 -1.927295 ESP Fit Center 1161 is at 4.211439 1.469028 -1.927295 ESP Fit Center 1162 is at 3.113653 1.763179 -1.927295 ESP Fit Center 1163 is at 2.819502 1.469028 -1.927295 ESP Fit Center 1164 is at 3.113653 0.371242 -1.927295 ESP Fit Center 1165 is at 3.515471 0.263575 -1.927295 ESP Fit Center 1166 is at 3.925160 1.067210 -2.046798 ESP Fit Center 1167 is at 3.720315 1.422012 -2.046798 ESP Fit Center 1168 is at 3.310626 1.422012 -2.046798 ESP Fit Center 1169 is at 3.105781 1.067210 -2.046798 ESP Fit Center 1170 is at 3.310626 0.712409 -2.046798 ESP Fit Center 1171 is at 3.720315 0.712409 -2.046798 ESP Fit Center 1172 is at 3.515471 1.067210 -2.087148 ESP Fit Center 1173 is at 4.329651 0.092094 2.161376 ESP Fit Center 1174 is at 4.739340 0.092094 2.121025 ESP Fit Center 1175 is at 4.534495 0.446895 2.121025 ESP Fit Center 1176 is at 4.124806 0.446895 2.121025 ESP Fit Center 1177 is at 3.919961 0.092094 2.121025 ESP Fit Center 1178 is at 4.124806 -0.262708 2.121025 ESP Fit Center 1179 is at 4.534495 -0.262708 2.121025 ESP Fit Center 1180 is at 5.133286 0.092094 2.001523 ESP Fit Center 1181 is at 5.025619 0.493911 2.001523 ESP Fit Center 1182 is at 4.731468 0.788062 2.001523 ESP Fit Center 1183 is at 4.329651 0.895729 2.001523 ESP Fit Center 1184 is at 3.526015 0.092094 2.001523 ESP Fit Center 1185 is at 3.633682 -0.309724 2.001523 ESP Fit Center 1186 is at 4.731468 -0.603875 2.001523 ESP Fit Center 1187 is at 5.025619 -0.309724 2.001523 ESP Fit Center 1188 is at 5.496348 0.092094 1.807462 ESP Fit Center 1189 is at 5.417564 0.513553 1.807462 ESP Fit Center 1190 is at 5.191850 0.878093 1.807462 ESP Fit Center 1191 is at 4.849692 1.136478 1.807462 ESP Fit Center 1192 is at 3.182818 -0.122286 1.807462 ESP Fit Center 1193 is at 5.191850 -0.693905 1.807462 ESP Fit Center 1194 is at 5.417564 -0.329366 1.807462 ESP Fit Center 1195 is at 5.302069 1.214324 1.546300 ESP Fit Center 1196 is at 5.578848 -0.710717 1.546300 ESP Fit Center 1197 is at 5.636615 -1.065776 1.228074 ESP Fit Center 1198 is at 5.636615 -1.065776 -1.105321 ESP Fit Center 1199 is at 5.302069 1.214324 -1.423548 ESP Fit Center 1200 is at 5.302069 -1.030137 -1.423548 ESP Fit Center 1201 is at 5.578848 -0.710717 -1.423548 ESP Fit Center 1202 is at 5.496348 0.092094 -1.684710 ESP Fit Center 1203 is at 5.417564 0.513553 -1.684710 ESP Fit Center 1204 is at 5.191850 0.878093 -1.684710 ESP Fit Center 1205 is at 4.849692 1.136478 -1.684710 ESP Fit Center 1206 is at 5.191850 -0.693905 -1.684710 ESP Fit Center 1207 is at 5.417564 -0.329366 -1.684710 ESP Fit Center 1208 is at 5.133286 0.092094 -1.878771 ESP Fit Center 1209 is at 5.025619 0.493911 -1.878771 ESP Fit Center 1210 is at 4.731468 0.788062 -1.878771 ESP Fit Center 1211 is at 3.526015 0.092094 -1.878771 ESP Fit Center 1212 is at 3.633682 -0.309724 -1.878771 ESP Fit Center 1213 is at 4.731468 -0.603875 -1.878771 ESP Fit Center 1214 is at 5.025619 -0.309724 -1.878771 ESP Fit Center 1215 is at 4.739340 0.092094 -1.998273 ESP Fit Center 1216 is at 4.534495 0.446895 -1.998273 ESP Fit Center 1217 is at 4.124806 0.446895 -1.998273 ESP Fit Center 1218 is at 3.919961 0.092094 -1.998273 ESP Fit Center 1219 is at 4.124806 -0.262708 -1.998273 ESP Fit Center 1220 is at 4.534495 -0.262708 -1.998273 ESP Fit Center 1221 is at 4.329651 0.092094 -2.038624 ESP Fit Center 1222 is at 3.837007 -1.272039 2.183384 ESP Fit Center 1223 is at 4.246696 -1.272039 2.143033 ESP Fit Center 1224 is at 4.041852 -0.917238 2.143033 ESP Fit Center 1225 is at 3.632162 -0.917238 2.143033 ESP Fit Center 1226 is at 3.427317 -1.272039 2.143033 ESP Fit Center 1227 is at 3.632162 -1.626841 2.143033 ESP Fit Center 1228 is at 4.041852 -1.626841 2.143033 ESP Fit Center 1229 is at 4.640642 -1.272039 2.023531 ESP Fit Center 1230 is at 4.532975 -0.870222 2.023531 ESP Fit Center 1231 is at 3.435189 -0.576071 2.023531 ESP Fit Center 1232 is at 3.141038 -0.870222 2.023531 ESP Fit Center 1233 is at 3.435189 -1.968008 2.023531 ESP Fit Center 1234 is at 3.837007 -2.075675 2.023531 ESP Fit Center 1235 is at 4.238824 -1.968008 2.023531 ESP Fit Center 1236 is at 4.532975 -1.673857 2.023531 ESP Fit Center 1237 is at 5.003704 -1.272039 1.829470 ESP Fit Center 1238 is at 3.133914 -0.340995 1.829470 ESP Fit Center 1239 is at 3.517725 -2.394199 1.829470 ESP Fit Center 1240 is at 3.944656 -2.433760 1.829470 ESP Fit Center 1241 is at 4.357049 -2.316424 1.829470 ESP Fit Center 1242 is at 4.699207 -2.058038 1.829470 ESP Fit Center 1243 is at 4.924920 -1.693499 1.829470 ESP Fit Center 1244 is at 5.321931 -1.272039 1.568308 ESP Fit Center 1245 is at 3.625680 -2.741849 1.568308 ESP Fit Center 1246 is at 5.583093 -1.272039 1.250082 ESP Fit Center 1247 is at 3.626539 -3.005395 1.250082 ESP Fit Center 1248 is at 5.777154 -1.272039 0.887019 ESP Fit Center 1249 is at 5.777154 -1.272039 -0.720251 ESP Fit Center 1250 is at 3.523126 -3.186628 -0.720251 ESP Fit Center 1251 is at 5.583093 -1.272039 -1.083313 ESP Fit Center 1252 is at 3.626539 -3.005395 -1.083313 ESP Fit Center 1253 is at 5.321931 -1.272039 -1.401540 ESP Fit Center 1254 is at 3.625680 -2.741849 -1.401540 ESP Fit Center 1255 is at 4.048334 -2.741849 -1.401540 ESP Fit Center 1256 is at 5.261781 -1.690391 -1.401540 ESP Fit Center 1257 is at 5.003704 -1.272039 -1.662702 ESP Fit Center 1258 is at 3.133914 -0.340995 -1.662702 ESP Fit Center 1259 is at 3.517725 -2.394199 -1.662702 ESP Fit Center 1260 is at 3.944656 -2.433760 -1.662702 ESP Fit Center 1261 is at 4.357049 -2.316424 -1.662702 ESP Fit Center 1262 is at 4.699207 -2.058038 -1.662702 ESP Fit Center 1263 is at 4.924920 -1.693499 -1.662702 ESP Fit Center 1264 is at 4.640642 -1.272039 -1.856763 ESP Fit Center 1265 is at 4.532975 -0.870222 -1.856763 ESP Fit Center 1266 is at 3.435189 -0.576071 -1.856763 ESP Fit Center 1267 is at 3.141038 -0.870222 -1.856763 ESP Fit Center 1268 is at 3.435189 -1.968008 -1.856763 ESP Fit Center 1269 is at 3.837007 -2.075675 -1.856763 ESP Fit Center 1270 is at 4.238824 -1.968008 -1.856763 ESP Fit Center 1271 is at 4.532975 -1.673857 -1.856763 ESP Fit Center 1272 is at 4.246696 -1.272039 -1.976265 ESP Fit Center 1273 is at 4.041852 -0.917238 -1.976265 ESP Fit Center 1274 is at 3.632162 -0.917238 -1.976265 ESP Fit Center 1275 is at 3.427317 -1.272039 -1.976265 ESP Fit Center 1276 is at 3.632162 -1.626841 -1.976265 ESP Fit Center 1277 is at 4.041852 -1.626841 -1.976265 ESP Fit Center 1278 is at 3.837007 -1.272039 -2.016616 ESP Fit Center 1279 is at 2.530263 -1.498459 2.154351 ESP Fit Center 1280 is at 2.939952 -1.498459 2.114000 ESP Fit Center 1281 is at 2.735107 -1.143657 2.114000 ESP Fit Center 1282 is at 2.325418 -1.143657 2.114000 ESP Fit Center 1283 is at 2.120573 -1.498459 2.114000 ESP Fit Center 1284 is at 2.325418 -1.853261 2.114000 ESP Fit Center 1285 is at 2.735107 -1.853261 2.114000 ESP Fit Center 1286 is at 2.932080 -0.802491 1.994498 ESP Fit Center 1287 is at 2.530263 -0.694824 1.994498 ESP Fit Center 1288 is at 2.128445 -0.802491 1.994498 ESP Fit Center 1289 is at 1.834294 -1.096641 1.994498 ESP Fit Center 1290 is at 1.726627 -1.498459 1.994498 ESP Fit Center 1291 is at 1.834294 -1.900277 1.994498 ESP Fit Center 1292 is at 2.128445 -2.194428 1.994498 ESP Fit Center 1293 is at 2.530263 -2.302094 1.994498 ESP Fit Center 1294 is at 2.932080 -2.194428 1.994498 ESP Fit Center 1295 is at 3.226231 -1.900277 1.994498 ESP Fit Center 1296 is at 1.383430 -1.712839 1.800437 ESP Fit Center 1297 is at 1.538316 -2.112646 1.800437 ESP Fit Center 1298 is at 1.827170 -2.429504 1.800437 ESP Fit Center 1299 is at 2.210981 -2.620619 1.800437 ESP Fit Center 1300 is at 2.637912 -2.660180 1.800437 ESP Fit Center 1301 is at 3.050304 -2.542844 1.800437 ESP Fit Center 1302 is at 1.105488 -1.916811 1.539275 ESP Fit Center 1303 is at 1.281065 -2.301270 1.539275 ESP Fit Center 1304 is at 3.147122 -2.849194 1.539275 ESP Fit Center 1305 is at 1.105488 -1.916811 -1.430573 ESP Fit Center 1306 is at 1.281065 -2.301270 -1.430573 ESP Fit Center 1307 is at 3.147122 -2.849194 -1.430573 ESP Fit Center 1308 is at 3.050304 -0.454074 -1.691735 ESP Fit Center 1309 is at 1.383430 -1.712839 -1.691735 ESP Fit Center 1310 is at 1.538316 -2.112646 -1.691735 ESP Fit Center 1311 is at 1.827170 -2.429504 -1.691735 ESP Fit Center 1312 is at 2.210981 -2.620619 -1.691735 ESP Fit Center 1313 is at 2.637912 -2.660180 -1.691735 ESP Fit Center 1314 is at 3.050304 -2.542844 -1.691735 ESP Fit Center 1315 is at 2.932080 -0.802491 -1.885796 ESP Fit Center 1316 is at 2.530263 -0.694824 -1.885796 ESP Fit Center 1317 is at 1.726627 -1.498459 -1.885796 ESP Fit Center 1318 is at 1.834294 -1.900277 -1.885796 ESP Fit Center 1319 is at 2.128445 -2.194428 -1.885796 ESP Fit Center 1320 is at 2.530263 -2.302094 -1.885796 ESP Fit Center 1321 is at 2.932080 -2.194428 -1.885796 ESP Fit Center 1322 is at 3.226231 -1.900277 -1.885796 ESP Fit Center 1323 is at 2.939952 -1.498459 -2.005298 ESP Fit Center 1324 is at 2.735107 -1.143657 -2.005298 ESP Fit Center 1325 is at 2.325418 -1.143657 -2.005298 ESP Fit Center 1326 is at 2.120573 -1.498459 -2.005298 ESP Fit Center 1327 is at 2.325418 -1.853261 -2.005298 ESP Fit Center 1328 is at 2.735107 -1.853261 -2.005298 ESP Fit Center 1329 is at 2.530263 -1.498459 -2.045649 ESP Fit Center 1330 is at 1.279634 2.099032 1.563461 ESP Fit Center 1331 is at 1.917042 2.449931 1.395629 ESP Fit Center 1332 is at 1.497042 2.562470 1.395629 ESP Fit Center 1333 is at 1.077042 2.449931 1.395629 ESP Fit Center 1334 is at 0.769580 2.142470 1.395629 ESP Fit Center 1335 is at 0.657042 1.722470 1.395629 ESP Fit Center 1336 is at 2.026552 2.785870 1.128645 ESP Fit Center 1337 is at 1.606651 2.905342 1.128645 ESP Fit Center 1338 is at 1.171947 2.865061 1.128645 ESP Fit Center 1339 is at 0.781148 2.670466 1.128645 ESP Fit Center 1340 is at 0.487035 2.347840 1.128645 ESP Fit Center 1341 is at 1.605768 3.173325 0.780706 ESP Fit Center 1342 is at 1.173291 3.140915 0.780706 ESP Fit Center 1343 is at 0.769580 2.982470 0.780706 ESP Fit Center 1344 is at 0.430508 2.712069 0.780706 ESP Fit Center 1345 is at 1.497042 3.345226 0.375522 ESP Fit Center 1346 is at 1.077042 3.289931 0.375522 ESP Fit Center 1347 is at 0.685664 3.127818 0.375522 ESP Fit Center 1348 is at 1.602530 3.399155 -0.059294 ESP Fit Center 1349 is at 1.182241 3.372713 -0.059294 ESP Fit Center 1350 is at 0.781732 3.242580 -0.059294 ESP Fit Center 1351 is at 0.426169 3.016932 -0.059294 ESP Fit Center 1352 is at 1.497042 3.345226 -0.494110 ESP Fit Center 1353 is at 1.077042 3.289931 -0.494110 ESP Fit Center 1354 is at 0.685664 3.127818 -0.494110 ESP Fit Center 1355 is at 1.605768 3.173325 -0.899294 ESP Fit Center 1356 is at 1.173291 3.140915 -0.899294 ESP Fit Center 1357 is at 0.769580 2.982470 -0.899294 ESP Fit Center 1358 is at 0.430508 2.712069 -0.899294 ESP Fit Center 1359 is at 2.026552 2.785870 -1.247233 ESP Fit Center 1360 is at 1.606651 2.905342 -1.247233 ESP Fit Center 1361 is at 1.171947 2.865061 -1.247233 ESP Fit Center 1362 is at 0.781148 2.670466 -1.247233 ESP Fit Center 1363 is at 0.487035 2.347840 -1.247233 ESP Fit Center 1364 is at 1.917042 2.449931 -1.514217 ESP Fit Center 1365 is at 1.497042 2.562470 -1.514217 ESP Fit Center 1366 is at 1.077042 2.449931 -1.514217 ESP Fit Center 1367 is at 0.769580 2.142470 -1.514217 ESP Fit Center 1368 is at 0.657042 1.722470 -1.514217 ESP Fit Center 1369 is at 1.714450 2.099032 -1.682049 ESP Fit Center 1370 is at 1.279634 2.099032 -1.682049 ESP Fit Center 1371 is at 1.062226 1.722470 -1.682049 ESP Fit Center 1372 is at 5.809395 0.277245 1.707225 ESP Fit Center 1373 is at 5.591987 0.653807 1.707225 ESP Fit Center 1374 is at 6.214579 0.277245 1.539392 ESP Fit Center 1375 is at 6.102040 0.697245 1.539392 ESP Fit Center 1376 is at 5.794579 1.004706 1.539392 ESP Fit Center 1377 is at 5.794579 -0.450216 1.539392 ESP Fit Center 1378 is at 6.102040 -0.142755 1.539392 ESP Fit Center 1379 is at 6.562518 0.277245 1.272409 ESP Fit Center 1380 is at 6.482299 0.706378 1.272409 ESP Fit Center 1381 is at 6.252476 1.077555 1.272409 ESP Fit Center 1382 is at 5.904089 1.340645 1.272409 ESP Fit Center 1383 is at 5.484188 1.460117 1.272409 ESP Fit Center 1384 is at 5.904089 -0.786155 1.272409 ESP Fit Center 1385 is at 6.252476 -0.523065 1.272409 ESP Fit Center 1386 is at 6.482299 -0.151888 1.272409 ESP Fit Center 1387 is at 6.829501 0.277245 0.924470 ESP Fit Center 1388 is at 6.764863 0.706091 0.924470 ESP Fit Center 1389 is at 6.576692 1.096832 0.924470 ESP Fit Center 1390 is at 6.281708 1.414749 0.924470 ESP Fit Center 1391 is at 5.906122 -1.077104 0.924470 ESP Fit Center 1392 is at 6.281708 -0.860259 0.924470 ESP Fit Center 1393 is at 6.576692 -0.542342 0.924470 ESP Fit Center 1394 is at 6.764863 -0.151601 0.924470 ESP Fit Center 1395 is at 6.997334 0.277245 0.519286 ESP Fit Center 1396 is at 6.942040 0.697245 0.519286 ESP Fit Center 1397 is at 6.779926 1.088623 0.519286 ESP Fit Center 1398 is at 6.522040 1.424706 0.519286 ESP Fit Center 1399 is at 6.185956 -1.128102 0.519286 ESP Fit Center 1400 is at 6.522040 -0.870216 0.519286 ESP Fit Center 1401 is at 6.779926 -0.534133 0.519286 ESP Fit Center 1402 is at 6.942040 -0.142755 0.519286 ESP Fit Center 1403 is at 7.054579 0.277245 0.084470 ESP Fit Center 1404 is at 7.001798 0.695044 0.084470 ESP Fit Center 1405 is at 6.846774 1.086591 0.084470 ESP Fit Center 1406 is at 6.599246 1.427284 0.084470 ESP Fit Center 1407 is at 6.274768 -1.141226 0.084470 ESP Fit Center 1408 is at 6.599246 -0.872794 0.084470 ESP Fit Center 1409 is at 6.846774 -0.532101 0.084470 ESP Fit Center 1410 is at 7.001798 -0.140554 0.084470 ESP Fit Center 1411 is at 6.997334 0.277245 -0.350346 ESP Fit Center 1412 is at 6.942040 0.697245 -0.350346 ESP Fit Center 1413 is at 6.779926 1.088623 -0.350346 ESP Fit Center 1414 is at 6.522040 1.424706 -0.350346 ESP Fit Center 1415 is at 6.185956 -1.128102 -0.350346 ESP Fit Center 1416 is at 6.522040 -0.870216 -0.350346 ESP Fit Center 1417 is at 6.779926 -0.534133 -0.350346 ESP Fit Center 1418 is at 6.942040 -0.142755 -0.350346 ESP Fit Center 1419 is at 6.829501 0.277245 -0.755530 ESP Fit Center 1420 is at 6.764863 0.706091 -0.755530 ESP Fit Center 1421 is at 6.576692 1.096832 -0.755530 ESP Fit Center 1422 is at 6.281708 1.414749 -0.755530 ESP Fit Center 1423 is at 5.906122 -1.077104 -0.755530 ESP Fit Center 1424 is at 6.281708 -0.860259 -0.755530 ESP Fit Center 1425 is at 6.576692 -0.542342 -0.755530 ESP Fit Center 1426 is at 6.764863 -0.151601 -0.755530 ESP Fit Center 1427 is at 6.562518 0.277245 -1.103470 ESP Fit Center 1428 is at 6.482299 0.706378 -1.103470 ESP Fit Center 1429 is at 6.252476 1.077555 -1.103470 ESP Fit Center 1430 is at 5.904089 1.340645 -1.103470 ESP Fit Center 1431 is at 5.904089 -0.786155 -1.103470 ESP Fit Center 1432 is at 6.252476 -0.523065 -1.103470 ESP Fit Center 1433 is at 6.482299 -0.151888 -1.103470 ESP Fit Center 1434 is at 6.214579 0.277245 -1.370453 ESP Fit Center 1435 is at 6.102040 0.697245 -1.370453 ESP Fit Center 1436 is at 5.794579 1.004706 -1.370453 ESP Fit Center 1437 is at 5.794579 -0.450216 -1.370453 ESP Fit Center 1438 is at 6.102040 -0.142755 -1.370453 ESP Fit Center 1439 is at 5.809395 0.277245 -1.538286 ESP Fit Center 1440 is at 5.591987 0.653807 -1.538286 ESP Fit Center 1441 is at 4.952727 -2.084566 1.746728 ESP Fit Center 1442 is at 4.735319 -2.461127 1.746728 ESP Fit Center 1443 is at 5.357911 -2.084566 1.578895 ESP Fit Center 1444 is at 4.097911 -2.812027 1.578895 ESP Fit Center 1445 is at 4.517911 -2.924566 1.578895 ESP Fit Center 1446 is at 4.937911 -2.812027 1.578895 ESP Fit Center 1447 is at 5.245372 -2.504566 1.578895 ESP Fit Center 1448 is at 5.705850 -2.084566 1.311912 ESP Fit Center 1449 is at 5.625631 -1.655432 1.311912 ESP Fit Center 1450 is at 3.802018 -3.032562 1.311912 ESP Fit Center 1451 is at 4.192816 -3.227156 1.311912 ESP Fit Center 1452 is at 4.627520 -3.267438 1.311912 ESP Fit Center 1453 is at 5.047421 -3.147965 1.311912 ESP Fit Center 1454 is at 5.395809 -2.884875 1.311912 ESP Fit Center 1455 is at 5.625631 -2.513699 1.311912 ESP Fit Center 1456 is at 5.972834 -2.084566 0.963972 ESP Fit Center 1457 is at 5.908196 -1.655720 0.963972 ESP Fit Center 1458 is at 3.790450 -3.344566 0.963972 ESP Fit Center 1459 is at 4.194160 -3.503010 0.963972 ESP Fit Center 1460 is at 4.626638 -3.535420 0.963972 ESP Fit Center 1461 is at 5.049454 -3.438915 0.963972 ESP Fit Center 1462 is at 5.425040 -3.222070 0.963972 ESP Fit Center 1463 is at 5.720025 -2.904153 0.963972 ESP Fit Center 1464 is at 5.908196 -2.513412 0.963972 ESP Fit Center 1465 is at 6.140666 -2.084566 0.558788 ESP Fit Center 1466 is at 6.085372 -1.664566 0.558788 ESP Fit Center 1467 is at 5.923258 -1.273188 0.558788 ESP Fit Center 1468 is at 3.706533 -3.489913 0.558788 ESP Fit Center 1469 is at 4.097911 -3.652027 0.558788 ESP Fit Center 1470 is at 4.517911 -3.707321 0.558788 ESP Fit Center 1471 is at 4.937911 -3.652027 0.558788 ESP Fit Center 1472 is at 5.329289 -3.489913 0.558788 ESP Fit Center 1473 is at 5.665372 -3.232027 0.558788 ESP Fit Center 1474 is at 5.923258 -2.895943 0.558788 ESP Fit Center 1475 is at 6.085372 -2.504566 0.558788 ESP Fit Center 1476 is at 6.197911 -2.084566 0.123972 ESP Fit Center 1477 is at 6.145131 -1.666767 0.123972 ESP Fit Center 1478 is at 3.802602 -3.604675 0.123972 ESP Fit Center 1479 is at 4.203110 -3.734808 0.123972 ESP Fit Center 1480 is at 4.623399 -3.761251 0.123972 ESP Fit Center 1481 is at 5.037060 -3.682341 0.123972 ESP Fit Center 1482 is at 5.418100 -3.503037 0.123972 ESP Fit Center 1483 is at 5.742578 -3.234605 0.123972 ESP Fit Center 1484 is at 5.990106 -2.893912 0.123972 ESP Fit Center 1485 is at 6.145131 -2.502365 0.123972 ESP Fit Center 1486 is at 6.140666 -2.084566 -0.310844 ESP Fit Center 1487 is at 6.085372 -1.664566 -0.310844 ESP Fit Center 1488 is at 5.923258 -1.273188 -0.310844 ESP Fit Center 1489 is at 3.706533 -3.489913 -0.310844 ESP Fit Center 1490 is at 4.097911 -3.652027 -0.310844 ESP Fit Center 1491 is at 4.517911 -3.707321 -0.310844 ESP Fit Center 1492 is at 4.937911 -3.652027 -0.310844 ESP Fit Center 1493 is at 5.329289 -3.489913 -0.310844 ESP Fit Center 1494 is at 5.665372 -3.232027 -0.310844 ESP Fit Center 1495 is at 5.923258 -2.895943 -0.310844 ESP Fit Center 1496 is at 6.085372 -2.504566 -0.310844 ESP Fit Center 1497 is at 5.972834 -2.084566 -0.716028 ESP Fit Center 1498 is at 5.908196 -1.655720 -0.716028 ESP Fit Center 1499 is at 3.790450 -3.344566 -0.716028 ESP Fit Center 1500 is at 4.194160 -3.503010 -0.716028 ESP Fit Center 1501 is at 4.626638 -3.535420 -0.716028 ESP Fit Center 1502 is at 5.049454 -3.438915 -0.716028 ESP Fit Center 1503 is at 5.425040 -3.222070 -0.716028 ESP Fit Center 1504 is at 5.720025 -2.904153 -0.716028 ESP Fit Center 1505 is at 5.908196 -2.513412 -0.716028 ESP Fit Center 1506 is at 5.705850 -2.084566 -1.063967 ESP Fit Center 1507 is at 5.625631 -1.655432 -1.063967 ESP Fit Center 1508 is at 3.802018 -3.032562 -1.063967 ESP Fit Center 1509 is at 4.192816 -3.227156 -1.063967 ESP Fit Center 1510 is at 4.627520 -3.267438 -1.063967 ESP Fit Center 1511 is at 5.047421 -3.147965 -1.063967 ESP Fit Center 1512 is at 5.395809 -2.884875 -1.063967 ESP Fit Center 1513 is at 5.625631 -2.513699 -1.063967 ESP Fit Center 1514 is at 5.357911 -2.084566 -1.330950 ESP Fit Center 1515 is at 4.097911 -2.812027 -1.330950 ESP Fit Center 1516 is at 4.517911 -2.924566 -1.330950 ESP Fit Center 1517 is at 4.937911 -2.812027 -1.330950 ESP Fit Center 1518 is at 5.245372 -2.504566 -1.330950 ESP Fit Center 1519 is at 4.735319 -2.461127 -1.498783 ESP Fit Center 1520 is at 1.963234 -2.865062 1.694098 ESP Fit Center 1521 is at 2.398050 -2.865062 1.694098 ESP Fit Center 1522 is at 1.340642 -2.488501 1.526265 ESP Fit Center 1523 is at 1.453180 -2.908501 1.526265 ESP Fit Center 1524 is at 1.760642 -3.215962 1.526265 ESP Fit Center 1525 is at 2.180642 -3.328501 1.526265 ESP Fit Center 1526 is at 2.600642 -3.215962 1.526265 ESP Fit Center 1527 is at 1.855546 -3.631091 1.259282 ESP Fit Center 1528 is at 2.290251 -3.671373 1.259282 ESP Fit Center 1529 is at 2.710152 -3.551900 1.259282 ESP Fit Center 1530 is at 3.058539 -3.288810 1.259282 ESP Fit Center 1531 is at 1.856891 -3.906945 0.911342 ESP Fit Center 1532 is at 2.289368 -3.939355 0.911342 ESP Fit Center 1533 is at 2.712184 -3.842850 0.911342 ESP Fit Center 1534 is at 3.087771 -3.626005 0.911342 ESP Fit Center 1535 is at 3.382755 -3.308088 0.911342 ESP Fit Center 1536 is at 1.760642 -4.055962 0.506158 ESP Fit Center 1537 is at 2.180642 -4.111256 0.506158 ESP Fit Center 1538 is at 2.600642 -4.055962 0.506158 ESP Fit Center 1539 is at 2.992019 -3.893848 0.506158 ESP Fit Center 1540 is at 3.328103 -3.635962 0.506158 ESP Fit Center 1541 is at 1.865841 -4.138743 0.071342 ESP Fit Center 1542 is at 2.286130 -4.165186 0.071342 ESP Fit Center 1543 is at 2.699790 -4.086276 0.071342 ESP Fit Center 1544 is at 3.080831 -3.906972 0.071342 ESP Fit Center 1545 is at 3.405309 -3.638540 0.071342 ESP Fit Center 1546 is at 1.760642 -4.055962 -0.363474 ESP Fit Center 1547 is at 2.180642 -4.111256 -0.363474 ESP Fit Center 1548 is at 2.600642 -4.055962 -0.363474 ESP Fit Center 1549 is at 2.992019 -3.893848 -0.363474 ESP Fit Center 1550 is at 3.328103 -3.635962 -0.363474 ESP Fit Center 1551 is at 1.856891 -3.906945 -0.768658 ESP Fit Center 1552 is at 2.289368 -3.939355 -0.768658 ESP Fit Center 1553 is at 2.712184 -3.842850 -0.768658 ESP Fit Center 1554 is at 3.087771 -3.626005 -0.768658 ESP Fit Center 1555 is at 3.382755 -3.308088 -0.768658 ESP Fit Center 1556 is at 1.855546 -3.631091 -1.116597 ESP Fit Center 1557 is at 2.290251 -3.671373 -1.116597 ESP Fit Center 1558 is at 2.710152 -3.551900 -1.116597 ESP Fit Center 1559 is at 3.058539 -3.288810 -1.116597 ESP Fit Center 1560 is at 1.760642 -3.215962 -1.383580 ESP Fit Center 1561 is at 2.180642 -3.328501 -1.383580 ESP Fit Center 1562 is at 2.600642 -3.215962 -1.383580 ESP Fit Center 1563 is at 1.963234 -2.865062 -1.551413 ESP Fit Center 1564 is at 2.398050 -2.865062 -1.551413 ESP Fit Center 1565 is at 4.062825 2.484676 2.089318 ESP Fit Center 1566 is at 4.472514 2.484676 2.048967 ESP Fit Center 1567 is at 4.267670 2.839478 2.048967 ESP Fit Center 1568 is at 3.857980 2.839478 2.048967 ESP Fit Center 1569 is at 3.653135 2.484676 2.048967 ESP Fit Center 1570 is at 3.857980 2.129875 2.048967 ESP Fit Center 1571 is at 4.267670 2.129875 2.048967 ESP Fit Center 1572 is at 4.866460 2.484676 1.929465 ESP Fit Center 1573 is at 4.758793 2.886494 1.929465 ESP Fit Center 1574 is at 4.464642 3.180645 1.929465 ESP Fit Center 1575 is at 4.062825 3.288312 1.929465 ESP Fit Center 1576 is at 3.661007 3.180645 1.929465 ESP Fit Center 1577 is at 3.366856 2.886494 1.929465 ESP Fit Center 1578 is at 3.259190 2.484676 1.929465 ESP Fit Center 1579 is at 3.366856 2.082859 1.929465 ESP Fit Center 1580 is at 4.464642 1.788708 1.929465 ESP Fit Center 1581 is at 4.758793 2.082859 1.929465 ESP Fit Center 1582 is at 5.229522 2.484676 1.735404 ESP Fit Center 1583 is at 5.150738 2.906136 1.735404 ESP Fit Center 1584 is at 4.925025 3.270675 1.735404 ESP Fit Center 1585 is at 4.582867 3.529061 1.735404 ESP Fit Center 1586 is at 4.170474 3.646397 1.735404 ESP Fit Center 1587 is at 3.743543 3.606836 1.735404 ESP Fit Center 1588 is at 3.359732 3.415721 1.735404 ESP Fit Center 1589 is at 3.070879 3.098864 1.735404 ESP Fit Center 1590 is at 2.915993 2.699057 1.735404 ESP Fit Center 1591 is at 2.915993 2.270296 1.735404 ESP Fit Center 1592 is at 4.925025 1.698677 1.735404 ESP Fit Center 1593 is at 5.150738 2.063217 1.735404 ESP Fit Center 1594 is at 5.035243 3.606907 1.474242 ESP Fit Center 1595 is at 4.679685 3.835411 1.474242 ESP Fit Center 1596 is at 4.274152 3.954486 1.474242 ESP Fit Center 1597 is at 3.851498 3.954486 1.474242 ESP Fit Center 1598 is at 2.638050 2.903028 1.474242 ESP Fit Center 1599 is at 2.577901 2.484676 1.474242 ESP Fit Center 1600 is at 5.312023 1.681866 1.474242 ESP Fit Center 1601 is at 5.054715 3.921677 1.156015 ESP Fit Center 1602 is at 4.681995 4.117295 1.156015 ESP Fit Center 1603 is at 4.273292 4.218032 1.156015 ESP Fit Center 1604 is at 4.971606 4.198820 0.792953 ESP Fit Center 1605 is at 4.581869 4.354105 0.792953 ESP Fit Center 1606 is at 4.778152 4.416117 0.399007 ESP Fit Center 1607 is at 4.866460 4.424823 -0.010682 ESP Fit Center 1608 is at 4.778152 4.416117 -0.420372 ESP Fit Center 1609 is at 4.971606 4.198820 -0.814318 ESP Fit Center 1610 is at 4.581869 4.354105 -0.814318 ESP Fit Center 1611 is at 5.054715 3.921677 -1.177380 ESP Fit Center 1612 is at 4.681995 4.117295 -1.177380 ESP Fit Center 1613 is at 4.273292 4.218032 -1.177380 ESP Fit Center 1614 is at 5.035243 3.606907 -1.495607 ESP Fit Center 1615 is at 4.679685 3.835411 -1.495607 ESP Fit Center 1616 is at 4.274152 3.954486 -1.495607 ESP Fit Center 1617 is at 2.638050 2.903028 -1.495607 ESP Fit Center 1618 is at 2.577901 2.484676 -1.495607 ESP Fit Center 1619 is at 5.035243 1.362446 -1.495607 ESP Fit Center 1620 is at 5.312023 1.681866 -1.495607 ESP Fit Center 1621 is at 5.229522 2.484676 -1.756769 ESP Fit Center 1622 is at 5.150738 2.906136 -1.756769 ESP Fit Center 1623 is at 4.925025 3.270675 -1.756769 ESP Fit Center 1624 is at 4.582867 3.529061 -1.756769 ESP Fit Center 1625 is at 4.170474 3.646397 -1.756769 ESP Fit Center 1626 is at 3.743543 3.606836 -1.756769 ESP Fit Center 1627 is at 3.359732 3.415721 -1.756769 ESP Fit Center 1628 is at 3.070879 3.098864 -1.756769 ESP Fit Center 1629 is at 2.915993 2.699057 -1.756769 ESP Fit Center 1630 is at 2.915993 2.270296 -1.756769 ESP Fit Center 1631 is at 4.582867 1.440292 -1.756769 ESP Fit Center 1632 is at 4.925025 1.698677 -1.756769 ESP Fit Center 1633 is at 5.150738 2.063217 -1.756769 ESP Fit Center 1634 is at 4.866460 2.484676 -1.950829 ESP Fit Center 1635 is at 4.758793 2.886494 -1.950829 ESP Fit Center 1636 is at 4.464642 3.180645 -1.950829 ESP Fit Center 1637 is at 4.062825 3.288312 -1.950829 ESP Fit Center 1638 is at 3.661007 3.180645 -1.950829 ESP Fit Center 1639 is at 3.366856 2.886494 -1.950829 ESP Fit Center 1640 is at 3.259190 2.484676 -1.950829 ESP Fit Center 1641 is at 3.366856 2.082859 -1.950829 ESP Fit Center 1642 is at 4.062825 1.681041 -1.950829 ESP Fit Center 1643 is at 4.464642 1.788708 -1.950829 ESP Fit Center 1644 is at 4.758793 2.082859 -1.950829 ESP Fit Center 1645 is at 4.472514 2.484676 -2.070331 ESP Fit Center 1646 is at 4.267670 2.839478 -2.070331 ESP Fit Center 1647 is at 3.857980 2.839478 -2.070331 ESP Fit Center 1648 is at 3.653135 2.484676 -2.070331 ESP Fit Center 1649 is at 3.857980 2.129875 -2.070331 ESP Fit Center 1650 is at 4.267670 2.129875 -2.070331 ESP Fit Center 1651 is at 4.062825 2.484676 -2.110682 ESP Fit Center 1652 is at 3.174513 3.693813 1.571723 ESP Fit Center 1653 is at 2.957105 3.317251 1.571723 ESP Fit Center 1654 is at 3.811921 4.044713 1.403890 ESP Fit Center 1655 is at 3.391921 4.157251 1.403890 ESP Fit Center 1656 is at 2.971921 4.044713 1.403890 ESP Fit Center 1657 is at 2.664459 3.737251 1.403890 ESP Fit Center 1658 is at 2.551921 3.317251 1.403890 ESP Fit Center 1659 is at 3.921431 4.380651 1.136907 ESP Fit Center 1660 is at 3.501530 4.500123 1.136907 ESP Fit Center 1661 is at 3.066826 4.459842 1.136907 ESP Fit Center 1662 is at 2.676027 4.265247 1.136907 ESP Fit Center 1663 is at 2.381914 3.942621 1.136907 ESP Fit Center 1664 is at 2.224208 3.535534 1.136907 ESP Fit Center 1665 is at 2.224208 3.098968 1.136907 ESP Fit Center 1666 is at 4.299050 4.454756 0.788968 ESP Fit Center 1667 is at 3.923464 4.671601 0.788968 ESP Fit Center 1668 is at 3.500647 4.768106 0.788968 ESP Fit Center 1669 is at 3.068170 4.735696 0.788968 ESP Fit Center 1670 is at 2.664459 4.577251 0.788968 ESP Fit Center 1671 is at 2.325387 4.306850 0.788968 ESP Fit Center 1672 is at 2.081081 3.948518 0.788968 ESP Fit Center 1673 is at 1.953248 3.534096 0.788968 ESP Fit Center 1674 is at 1.953248 3.100406 0.788968 ESP Fit Center 1675 is at 4.203298 4.722599 0.383784 ESP Fit Center 1676 is at 3.811921 4.884713 0.383784 ESP Fit Center 1677 is at 3.391921 4.940007 0.383784 ESP Fit Center 1678 is at 2.971921 4.884713 0.383784 ESP Fit Center 1679 is at 2.580543 4.722599 0.383784 ESP Fit Center 1680 is at 2.244459 4.464713 0.383784 ESP Fit Center 1681 is at 1.986573 4.128629 0.383784 ESP Fit Center 1682 is at 1.824459 3.737251 0.383784 ESP Fit Center 1683 is at 4.292110 4.735722 -0.051032 ESP Fit Center 1684 is at 3.911069 4.915026 -0.051032 ESP Fit Center 1685 is at 3.497409 4.993936 -0.051032 ESP Fit Center 1686 is at 3.077120 4.967494 -0.051032 ESP Fit Center 1687 is at 2.676612 4.837361 -0.051032 ESP Fit Center 1688 is at 2.321048 4.611713 -0.051032 ESP Fit Center 1689 is at 2.032772 4.304730 -0.051032 ESP Fit Center 1690 is at 1.829896 3.935700 -0.051032 ESP Fit Center 1691 is at 1.725168 3.527811 -0.051032 ESP Fit Center 1692 is at 4.203298 4.722599 -0.485848 ESP Fit Center 1693 is at 3.811921 4.884713 -0.485848 ESP Fit Center 1694 is at 3.391921 4.940007 -0.485848 ESP Fit Center 1695 is at 2.971921 4.884713 -0.485848 ESP Fit Center 1696 is at 2.580543 4.722599 -0.485848 ESP Fit Center 1697 is at 2.244459 4.464713 -0.485848 ESP Fit Center 1698 is at 1.986573 4.128629 -0.485848 ESP Fit Center 1699 is at 1.824459 3.737251 -0.485848 ESP Fit Center 1700 is at 4.299050 4.454756 -0.891032 ESP Fit Center 1701 is at 3.923464 4.671601 -0.891032 ESP Fit Center 1702 is at 3.500647 4.768106 -0.891032 ESP Fit Center 1703 is at 3.068170 4.735696 -0.891032 ESP Fit Center 1704 is at 2.664459 4.577251 -0.891032 ESP Fit Center 1705 is at 2.325387 4.306850 -0.891032 ESP Fit Center 1706 is at 2.081081 3.948518 -0.891032 ESP Fit Center 1707 is at 1.953248 3.534096 -0.891032 ESP Fit Center 1708 is at 3.921431 4.380651 -1.238972 ESP Fit Center 1709 is at 3.501530 4.500123 -1.238972 ESP Fit Center 1710 is at 3.066826 4.459842 -1.238972 ESP Fit Center 1711 is at 2.676027 4.265247 -1.238972 ESP Fit Center 1712 is at 2.381914 3.942621 -1.238972 ESP Fit Center 1713 is at 2.224208 3.535534 -1.238972 ESP Fit Center 1714 is at 2.224208 3.098968 -1.238972 ESP Fit Center 1715 is at 3.811921 4.044713 -1.505955 ESP Fit Center 1716 is at 3.391921 4.157251 -1.505955 ESP Fit Center 1717 is at 2.971921 4.044713 -1.505955 ESP Fit Center 1718 is at 2.664459 3.737251 -1.505955 ESP Fit Center 1719 is at 2.551921 3.317251 -1.505955 ESP Fit Center 1720 is at 3.609329 3.693813 -1.673788 ESP Fit Center 1721 is at 3.174513 3.693813 -1.673788 ESP Fit Center 1722 is at 2.957105 3.317251 -1.673788 ESP Fit Center 1723 is at 5.555319 2.650185 1.636437 ESP Fit Center 1724 is at 5.337911 3.026747 1.636437 ESP Fit Center 1725 is at 5.960503 2.650185 1.468605 ESP Fit Center 1726 is at 5.847964 3.070185 1.468605 ESP Fit Center 1727 is at 5.540503 3.377647 1.468605 ESP Fit Center 1728 is at 5.540503 1.922724 1.468605 ESP Fit Center 1729 is at 5.847964 2.230185 1.468605 ESP Fit Center 1730 is at 6.308442 2.650185 1.201622 ESP Fit Center 1731 is at 6.228223 3.079318 1.201622 ESP Fit Center 1732 is at 5.998400 3.450495 1.201622 ESP Fit Center 1733 is at 5.650013 3.713585 1.201622 ESP Fit Center 1734 is at 5.230112 3.833057 1.201622 ESP Fit Center 1735 is at 5.650013 1.586785 1.201622 ESP Fit Center 1736 is at 5.998400 1.849876 1.201622 ESP Fit Center 1737 is at 6.228223 2.221052 1.201622 ESP Fit Center 1738 is at 6.575425 2.650185 0.853682 ESP Fit Center 1739 is at 6.510787 3.079031 0.853682 ESP Fit Center 1740 is at 6.322616 3.469772 0.853682 ESP Fit Center 1741 is at 6.027632 3.787690 0.853682 ESP Fit Center 1742 is at 5.652046 4.004534 0.853682 ESP Fit Center 1743 is at 5.229229 4.101040 0.853682 ESP Fit Center 1744 is at 6.322616 1.830598 0.853682 ESP Fit Center 1745 is at 6.510787 2.221339 0.853682 ESP Fit Center 1746 is at 6.743258 2.650185 0.448498 ESP Fit Center 1747 is at 6.687964 3.070185 0.448498 ESP Fit Center 1748 is at 6.525850 3.461563 0.448498 ESP Fit Center 1749 is at 6.267964 3.797647 0.448498 ESP Fit Center 1750 is at 5.931880 4.055533 0.448498 ESP Fit Center 1751 is at 5.540503 4.217647 0.448498 ESP Fit Center 1752 is at 5.120503 4.272941 0.448498 ESP Fit Center 1753 is at 6.525850 1.838807 0.448498 ESP Fit Center 1754 is at 6.687964 2.230185 0.448498 ESP Fit Center 1755 is at 6.800503 2.650185 0.013682 ESP Fit Center 1756 is at 6.747722 3.067984 0.013682 ESP Fit Center 1757 is at 6.592698 3.459531 0.013682 ESP Fit Center 1758 is at 6.345170 3.800224 0.013682 ESP Fit Center 1759 is at 6.020692 4.068656 0.013682 ESP Fit Center 1760 is at 5.639651 4.247960 0.013682 ESP Fit Center 1761 is at 5.225991 4.326870 0.013682 ESP Fit Center 1762 is at 6.592698 1.840839 0.013682 ESP Fit Center 1763 is at 6.747722 2.232386 0.013682 ESP Fit Center 1764 is at 6.743258 2.650185 -0.421134 ESP Fit Center 1765 is at 6.687964 3.070185 -0.421134 ESP Fit Center 1766 is at 6.525850 3.461563 -0.421134 ESP Fit Center 1767 is at 6.267964 3.797647 -0.421134 ESP Fit Center 1768 is at 5.931880 4.055533 -0.421134 ESP Fit Center 1769 is at 5.540503 4.217647 -0.421134 ESP Fit Center 1770 is at 5.120503 4.272941 -0.421134 ESP Fit Center 1771 is at 6.525850 1.838807 -0.421134 ESP Fit Center 1772 is at 6.687964 2.230185 -0.421134 ESP Fit Center 1773 is at 6.575425 2.650185 -0.826318 ESP Fit Center 1774 is at 6.510787 3.079031 -0.826318 ESP Fit Center 1775 is at 6.322616 3.469772 -0.826318 ESP Fit Center 1776 is at 6.027632 3.787690 -0.826318 ESP Fit Center 1777 is at 5.652046 4.004534 -0.826318 ESP Fit Center 1778 is at 5.229229 4.101040 -0.826318 ESP Fit Center 1779 is at 6.322616 1.830598 -0.826318 ESP Fit Center 1780 is at 6.510787 2.221339 -0.826318 ESP Fit Center 1781 is at 6.308442 2.650185 -1.174257 ESP Fit Center 1782 is at 6.228223 3.079318 -1.174257 ESP Fit Center 1783 is at 5.998400 3.450495 -1.174257 ESP Fit Center 1784 is at 5.650013 3.713585 -1.174257 ESP Fit Center 1785 is at 5.230112 3.833057 -1.174257 ESP Fit Center 1786 is at 5.650013 1.586785 -1.174257 ESP Fit Center 1787 is at 5.998400 1.849876 -1.174257 ESP Fit Center 1788 is at 6.228223 2.221052 -1.174257 ESP Fit Center 1789 is at 5.960503 2.650185 -1.441241 ESP Fit Center 1790 is at 5.847964 3.070185 -1.441241 ESP Fit Center 1791 is at 5.540503 3.377647 -1.441241 ESP Fit Center 1792 is at 5.540503 1.922724 -1.441241 ESP Fit Center 1793 is at 5.847964 2.230185 -1.441241 ESP Fit Center 1794 is at 5.555319 2.650185 -1.609073 ESP Fit Center 1795 is at 5.337911 3.026747 -1.609073 ESP Fit Center 1796 is at -3.422443 0.725018 -2.427891 ESP Fit Center 1797 is at -3.012019 0.615045 -2.427891 ESP Fit Center 1798 is at -3.220396 1.074972 -2.536167 ESP Fit Center 1799 is at -3.231814 1.951295 3.658118 ESP Fit Center 1800 is at -2.815059 1.951295 3.621656 ESP Fit Center 1801 is at -3.023436 2.312216 3.621656 ESP Fit Center 1802 is at -3.440192 2.312216 3.621656 ESP Fit Center 1803 is at -3.648570 1.951295 3.621656 ESP Fit Center 1804 is at -3.023436 1.590374 3.621656 ESP Fit Center 1805 is at -2.821390 2.662171 3.513380 ESP Fit Center 1806 is at -3.231814 2.772144 3.513380 ESP Fit Center 1807 is at -3.642238 2.662171 3.513380 ESP Fit Center 1808 is at -3.942690 2.361720 3.513380 ESP Fit Center 1809 is at -2.520939 1.540871 3.513380 ESP Fit Center 1810 is at -3.023436 3.133065 3.336579 ESP Fit Center 1811 is at -3.440192 3.133065 3.336579 ESP Fit Center 1812 is at -3.831814 2.990526 3.336579 ESP Fit Center 1813 is at -4.151067 2.722640 3.336579 ESP Fit Center 1814 is at -4.359445 2.361720 3.336579 ESP Fit Center 1815 is at -2.312561 1.179950 3.336579 ESP Fit Center 1816 is at -2.917945 3.461719 3.096624 ESP Fit Center 1817 is at -3.337091 3.490389 3.096624 ESP Fit Center 1818 is at -3.748430 3.404912 3.096624 ESP Fit Center 1819 is at -4.428496 2.924869 3.096624 ESP Fit Center 1820 is at -4.646787 2.565905 3.096624 ESP Fit Center 1821 is at -2.178846 0.823842 3.096624 ESP Fit Center 1822 is at -2.912561 3.761871 2.800808 ESP Fit Center 1823 is at -5.057889 2.164733 2.800808 ESP Fit Center 1824 is at -2.133934 0.476586 2.800808 ESP Fit Center 1825 is at -2.917077 4.005788 2.458118 ESP Fit Center 1826 is at -5.299611 2.161570 2.458118 ESP Fit Center 1827 is at -2.132383 0.187421 2.458118 ESP Fit Center 1828 is at -1.799823 0.444842 2.458118 ESP Fit Center 1829 is at -2.700116 4.142985 2.078966 ESP Fit Center 1830 is at -2.501441 4.199154 1.674873 ESP Fit Center 1831 is at -5.585838 1.739429 1.674873 ESP Fit Center 1832 is at -2.410966 4.206558 1.258118 ESP Fit Center 1833 is at -5.631814 1.951295 1.258118 ESP Fit Center 1834 is at -5.595353 1.534540 1.258118 ESP Fit Center 1835 is at -2.111807 4.032617 0.841362 ESP Fit Center 1836 is at -2.501441 4.199154 0.841362 ESP Fit Center 1837 is at -5.585838 1.739429 0.841362 ESP Fit Center 1838 is at -5.510178 1.322507 0.841362 ESP Fit Center 1839 is at -5.361289 0.925794 0.841362 ESP Fit Center 1840 is at -1.773065 3.849499 0.722878 ESP Fit Center 1841 is at -0.802538 3.279047 0.417400 ESP Fit Center 1842 is at -1.030610 3.625813 0.417400 ESP Fit Center 1843 is at -1.332503 3.910635 0.417400 ESP Fit Center 1844 is at -1.691943 4.118158 0.417400 ESP Fit Center 1845 is at -0.777746 3.655400 0.065952 ESP Fit Center 1846 is at -1.058241 3.966921 0.065952 ESP Fit Center 1847 is at -1.397376 4.213317 0.065952 ESP Fit Center 1848 is at -1.780329 4.383819 0.065952 ESP Fit Center 1849 is at -0.608566 3.673763 -0.319497 ESP Fit Center 1850 is at -0.876505 4.000247 -0.319497 ESP Fit Center 1851 is at -1.202989 4.268185 -0.319497 ESP Fit Center 1852 is at -1.575471 4.467281 -0.319497 ESP Fit Center 1853 is at -0.329286 3.305765 -0.725821 ESP Fit Center 1854 is at -0.523590 3.682662 -0.725821 ESP Fit Center 1855 is at -0.785710 4.015976 -0.725821 ESP Fit Center 1856 is at -1.106174 4.293659 -0.725821 ESP Fit Center 1857 is at -1.473399 4.505676 -0.725821 ESP Fit Center 1858 is at -0.329286 3.305765 -1.139183 ESP Fit Center 1859 is at -0.523590 3.682662 -1.139183 ESP Fit Center 1860 is at -0.785710 4.015976 -1.139183 ESP Fit Center 1861 is at -1.106174 4.293659 -1.139183 ESP Fit Center 1862 is at -1.473399 4.505676 -1.139183 ESP Fit Center 1863 is at -0.286867 2.897113 -1.545507 ESP Fit Center 1864 is at -0.409470 3.301280 -1.545507 ESP Fit Center 1865 is at -0.608566 3.673763 -1.545507 ESP Fit Center 1866 is at -0.876505 4.000247 -1.545507 ESP Fit Center 1867 is at -1.202989 4.268185 -1.545507 ESP Fit Center 1868 is at -1.575471 4.467281 -1.545507 ESP Fit Center 1869 is at -0.394793 2.476793 -1.930956 ESP Fit Center 1870 is at -0.438611 2.893690 -1.930956 ESP Fit Center 1871 is at -0.568149 3.292367 -1.930956 ESP Fit Center 1872 is at -0.777746 3.655400 -1.930956 ESP Fit Center 1873 is at -1.058241 3.966921 -1.930956 ESP Fit Center 1874 is at -1.397376 4.213317 -1.930956 ESP Fit Center 1875 is at -1.780329 4.383819 -1.930956 ESP Fit Center 1876 is at -0.438611 2.059895 -1.930956 ESP Fit Center 1877 is at -0.612400 2.476793 -2.282403 ESP Fit Center 1878 is at -0.660584 2.889032 -2.282403 ESP Fit Center 1879 is at -0.802538 3.279047 -2.282403 ESP Fit Center 1880 is at -1.030610 3.625813 -2.282403 ESP Fit Center 1881 is at -1.332503 3.910635 -2.282403 ESP Fit Center 1882 is at -1.691943 4.118158 -2.282403 ESP Fit Center 1883 is at -4.175431 2.269270 -2.282403 ESP Fit Center 1884 is at -0.802538 1.674538 -2.282403 ESP Fit Center 1885 is at -0.660584 2.064553 -2.282403 ESP Fit Center 1886 is at -0.890881 2.476793 -2.587882 ESP Fit Center 1887 is at -0.952009 2.901949 -2.587882 ESP Fit Center 1888 is at -1.130441 3.292662 -2.587882 ESP Fit Center 1889 is at -1.411723 3.617278 -2.587882 ESP Fit Center 1890 is at -1.773065 3.849499 -2.587882 ESP Fit Center 1891 is at -2.185195 3.970511 -2.587882 ESP Fit Center 1892 is at -3.909037 2.476793 -2.587882 ESP Fit Center 1893 is at -3.847909 2.051636 -2.587882 ESP Fit Center 1894 is at -3.669476 1.660923 -2.587882 ESP Fit Center 1895 is at -3.388195 1.336307 -2.587882 ESP Fit Center 1896 is at -3.026853 1.104087 -2.587882 ESP Fit Center 1897 is at -2.614723 0.983075 -2.587882 ESP Fit Center 1898 is at -2.185195 0.983075 -2.587882 ESP Fit Center 1899 is at -1.773065 1.104087 -2.587882 ESP Fit Center 1900 is at -1.411723 1.336307 -2.587882 ESP Fit Center 1901 is at -1.130441 1.660923 -2.587882 ESP Fit Center 1902 is at -0.952009 2.051636 -2.587882 ESP Fit Center 1903 is at -1.220751 2.476793 -2.836988 ESP Fit Center 1904 is at -1.300380 2.902772 -2.836988 ESP Fit Center 1905 is at -1.528514 3.271220 -2.836988 ESP Fit Center 1906 is at -1.874341 3.532376 -2.836988 ESP Fit Center 1907 is at -2.291155 3.650970 -2.836988 ESP Fit Center 1908 is at -2.722664 3.610985 -2.836988 ESP Fit Center 1909 is at -3.402542 3.097566 -2.836988 ESP Fit Center 1910 is at -3.559089 2.693472 -2.836988 ESP Fit Center 1911 is at -3.559089 2.260114 -2.836988 ESP Fit Center 1912 is at -3.402542 1.856020 -2.836988 ESP Fit Center 1913 is at -3.110590 1.535764 -2.836988 ESP Fit Center 1914 is at -2.722664 1.342600 -2.836988 ESP Fit Center 1915 is at -2.291155 1.302615 -2.836988 ESP Fit Center 1916 is at -1.874341 1.421209 -2.836988 ESP Fit Center 1917 is at -1.528514 1.682365 -2.836988 ESP Fit Center 1918 is at -1.300380 2.050814 -2.836988 ESP Fit Center 1919 is at -1.590778 2.476793 -3.021240 ESP Fit Center 1920 is at -1.699187 2.881383 -3.021240 ESP Fit Center 1921 is at -1.995368 3.177564 -3.021240 ESP Fit Center 1922 is at -2.399959 3.285974 -3.021240 ESP Fit Center 1923 is at -2.804550 3.177564 -3.021240 ESP Fit Center 1924 is at -3.100730 2.881383 -3.021240 ESP Fit Center 1925 is at -3.209140 2.476793 -3.021240 ESP Fit Center 1926 is at -3.100730 2.072202 -3.021240 ESP Fit Center 1927 is at -2.804550 1.776021 -3.021240 ESP Fit Center 1928 is at -2.399959 1.667611 -3.021240 ESP Fit Center 1929 is at -1.995368 1.776021 -3.021240 ESP Fit Center 1930 is at -1.699187 2.072202 -3.021240 ESP Fit Center 1931 is at -1.988360 2.476793 -3.134361 ESP Fit Center 1932 is at -2.194159 2.833248 -3.134361 ESP Fit Center 1933 is at -2.605758 2.833248 -3.134361 ESP Fit Center 1934 is at -2.811558 2.476793 -3.134361 ESP Fit Center 1935 is at -2.605758 2.120338 -3.134361 ESP Fit Center 1936 is at -2.194159 2.120338 -3.134361 ESP Fit Center 1937 is at -2.399959 2.476793 -3.172502 ESP Fit Center 1938 is at 0.147370 -2.962098 2.269547 ESP Fit Center 1939 is at 0.558969 -2.962098 2.231407 ESP Fit Center 1940 is at 0.353169 -2.605643 2.231407 ESP Fit Center 1941 is at -0.264229 -2.962098 2.231407 ESP Fit Center 1942 is at -0.058430 -3.318554 2.231407 ESP Fit Center 1943 is at 0.353169 -3.318554 2.231407 ESP Fit Center 1944 is at 0.956551 -2.962098 2.118285 ESP Fit Center 1945 is at 0.848142 -2.557508 2.118285 ESP Fit Center 1946 is at 0.551961 -2.261327 2.118285 ESP Fit Center 1947 is at -0.553402 -3.366689 2.118285 ESP Fit Center 1948 is at -0.257221 -3.662870 2.118285 ESP Fit Center 1949 is at 0.147370 -3.771280 2.118285 ESP Fit Center 1950 is at 0.551961 -3.662870 2.118285 ESP Fit Center 1951 is at 0.848142 -3.366689 2.118285 ESP Fit Center 1952 is at 1.326578 -2.962098 1.934033 ESP Fit Center 1953 is at 1.246949 -2.536119 1.934033 ESP Fit Center 1954 is at 1.018815 -2.167671 1.934033 ESP Fit Center 1955 is at -0.855213 -3.582871 1.934033 ESP Fit Center 1956 is at -0.563262 -3.903127 1.934033 ESP Fit Center 1957 is at -0.175336 -4.096291 1.934033 ESP Fit Center 1958 is at 0.256174 -4.136276 1.934033 ESP Fit Center 1959 is at 0.672988 -4.017682 1.934033 ESP Fit Center 1960 is at 1.018815 -3.756526 1.934033 ESP Fit Center 1961 is at 1.246949 -3.388078 1.934033 ESP Fit Center 1962 is at -1.122147 -3.777968 1.684927 ESP Fit Center 1963 is at -0.840866 -4.102584 1.684927 ESP Fit Center 1964 is at -0.479524 -4.334804 1.684927 ESP Fit Center 1965 is at -0.067394 -4.455816 1.684927 ESP Fit Center 1966 is at 0.362134 -4.455816 1.684927 ESP Fit Center 1967 is at 0.774264 -4.334804 1.684927 ESP Fit Center 1968 is at 1.135606 -4.102584 1.684927 ESP Fit Center 1969 is at 1.416887 -3.777968 1.684927 ESP Fit Center 1970 is at 1.595320 -3.387255 1.684927 ESP Fit Center 1971 is at -1.079327 -4.262321 1.379448 ESP Fit Center 1972 is at -0.746409 -4.510170 1.379448 ESP Fit Center 1973 is at -0.365308 -4.674561 1.379448 ESP Fit Center 1974 is at 0.043433 -4.746633 1.379448 ESP Fit Center 1975 is at 0.457776 -4.722500 1.379448 ESP Fit Center 1976 is at 0.855386 -4.603464 1.379448 ESP Fit Center 1977 is at 1.214826 -4.395941 1.379448 ESP Fit Center 1978 is at 1.516719 -4.111119 1.379448 ESP Fit Center 1979 is at -1.194348 -4.452227 1.028001 ESP Fit Center 1980 is at -0.855213 -4.698623 1.028001 ESP Fit Center 1981 is at -0.472260 -4.869124 1.028001 ESP Fit Center 1982 is at -0.062227 -4.956280 1.028001 ESP Fit Center 1983 is at 0.356967 -4.956280 1.028001 ESP Fit Center 1984 is at 0.767000 -4.869124 1.028001 ESP Fit Center 1985 is at 1.149953 -4.698623 1.028001 ESP Fit Center 1986 is at 1.489088 -4.452227 1.028001 ESP Fit Center 1987 is at 1.769583 -4.140705 1.028001 ESP Fit Center 1988 is at -1.049600 -4.753491 0.642552 ESP Fit Center 1989 is at -0.677117 -4.952587 0.642552 ESP Fit Center 1990 is at -0.272950 -5.075190 0.642552 ESP Fit Center 1991 is at 0.147370 -5.116588 0.642552 ESP Fit Center 1992 is at 0.567690 -5.075190 0.642552 ESP Fit Center 1993 is at 0.971857 -4.952587 0.642552 ESP Fit Center 1994 is at 1.344340 -4.753491 0.642552 ESP Fit Center 1995 is at 1.670824 -4.485553 0.642552 ESP Fit Center 1996 is at -1.313261 -4.647756 0.236228 ESP Fit Center 1997 is at -0.967852 -4.893720 0.236228 ESP Fit Center 1998 is at -0.582137 -5.069870 0.236228 ESP Fit Center 1999 is at -0.170055 -5.169840 0.236228 ESP Fit Center 2000 is at 0.253499 -5.190017 0.236228 ESP Fit Center 2001 is at 0.673217 -5.129670 0.236228 ESP Fit Center 2002 is at 1.073930 -4.990982 0.236228 ESP Fit Center 2003 is at 1.441155 -4.778965 0.236228 ESP Fit Center 2004 is at 1.761619 -4.501281 0.236228 ESP Fit Center 2005 is at -0.967852 -4.893720 -0.177134 ESP Fit Center 2006 is at -0.582137 -5.069870 -0.177134 ESP Fit Center 2007 is at -0.170055 -5.169840 -0.177134 ESP Fit Center 2008 is at 0.253499 -5.190017 -0.177134 ESP Fit Center 2009 is at 0.673217 -5.129670 -0.177134 ESP Fit Center 2010 is at 1.073930 -4.990982 -0.177134 ESP Fit Center 2011 is at 1.441155 -4.778965 -0.177134 ESP Fit Center 2012 is at 1.761619 -4.501281 -0.177134 ESP Fit Center 2013 is at -1.049600 -4.753491 -0.583458 ESP Fit Center 2014 is at -0.677117 -4.952587 -0.583458 ESP Fit Center 2015 is at -0.272950 -5.075190 -0.583458 ESP Fit Center 2016 is at 0.147370 -5.116588 -0.583458 ESP Fit Center 2017 is at 0.567690 -5.075190 -0.583458 ESP Fit Center 2018 is at 0.971857 -4.952587 -0.583458 ESP Fit Center 2019 is at 1.344340 -4.753491 -0.583458 ESP Fit Center 2020 is at 1.670824 -4.485553 -0.583458 ESP Fit Center 2021 is at -1.194348 -4.452227 -0.968907 ESP Fit Center 2022 is at -0.855213 -4.698623 -0.968907 ESP Fit Center 2023 is at -0.472260 -4.869124 -0.968907 ESP Fit Center 2024 is at -0.062227 -4.956280 -0.968907 ESP Fit Center 2025 is at 0.356967 -4.956280 -0.968907 ESP Fit Center 2026 is at 0.767000 -4.869124 -0.968907 ESP Fit Center 2027 is at 1.149953 -4.698623 -0.968907 ESP Fit Center 2028 is at 1.489088 -4.452227 -0.968907 ESP Fit Center 2029 is at 1.769583 -4.140705 -0.968907 ESP Fit Center 2030 is at -1.079327 -4.262321 -1.320355 ESP Fit Center 2031 is at -0.746409 -4.510170 -1.320355 ESP Fit Center 2032 is at -0.365308 -4.674561 -1.320355 ESP Fit Center 2033 is at 0.043433 -4.746633 -1.320355 ESP Fit Center 2034 is at 0.457776 -4.722500 -1.320355 ESP Fit Center 2035 is at 0.855386 -4.603464 -1.320355 ESP Fit Center 2036 is at 1.214826 -4.395941 -1.320355 ESP Fit Center 2037 is at 1.516719 -4.111119 -1.320355 ESP Fit Center 2038 is at 1.744791 -3.764353 -1.320355 ESP Fit Center 2039 is at -1.122147 -3.777968 -1.625833 ESP Fit Center 2040 is at -0.840866 -4.102584 -1.625833 ESP Fit Center 2041 is at -0.479524 -4.334804 -1.625833 ESP Fit Center 2042 is at -0.067394 -4.455816 -1.625833 ESP Fit Center 2043 is at 0.362134 -4.455816 -1.625833 ESP Fit Center 2044 is at 0.774264 -4.334804 -1.625833 ESP Fit Center 2045 is at 1.135606 -4.102584 -1.625833 ESP Fit Center 2046 is at 1.416887 -3.777968 -1.625833 ESP Fit Center 2047 is at 1.595320 -3.387255 -1.625833 ESP Fit Center 2048 is at 1.326578 -2.962098 -1.874940 ESP Fit Center 2049 is at 1.246949 -2.536119 -1.874940 ESP Fit Center 2050 is at 1.018815 -2.167671 -1.874940 ESP Fit Center 2051 is at -0.855213 -3.582871 -1.874940 ESP Fit Center 2052 is at -0.563262 -3.903127 -1.874940 ESP Fit Center 2053 is at -0.175336 -4.096291 -1.874940 ESP Fit Center 2054 is at 0.256174 -4.136276 -1.874940 ESP Fit Center 2055 is at 0.672988 -4.017682 -1.874940 ESP Fit Center 2056 is at 1.018815 -3.756526 -1.874940 ESP Fit Center 2057 is at 1.246949 -3.388078 -1.874940 ESP Fit Center 2058 is at 0.956551 -2.962098 -2.059191 ESP Fit Center 2059 is at 0.848142 -2.557508 -2.059191 ESP Fit Center 2060 is at -0.553402 -3.366689 -2.059191 ESP Fit Center 2061 is at -0.257221 -3.662870 -2.059191 ESP Fit Center 2062 is at 0.147370 -3.771280 -2.059191 ESP Fit Center 2063 is at 0.551961 -3.662870 -2.059191 ESP Fit Center 2064 is at 0.848142 -3.366689 -2.059191 ESP Fit Center 2065 is at 0.558969 -2.962098 -2.172313 ESP Fit Center 2066 is at 0.353169 -2.605643 -2.172313 ESP Fit Center 2067 is at -0.264229 -2.962098 -2.172313 ESP Fit Center 2068 is at -0.058430 -3.318554 -2.172313 ESP Fit Center 2069 is at 0.353169 -3.318554 -2.172313 ESP Fit Center 2070 is at 0.147370 -2.962098 -2.210453 ESP Fit Center 2071 is at -0.545017 -1.942212 2.383040 ESP Fit Center 2072 is at -0.128261 -1.942212 2.346579 ESP Fit Center 2073 is at -0.336639 -1.581291 2.346579 ESP Fit Center 2074 is at -0.753394 -1.581291 2.346579 ESP Fit Center 2075 is at -0.961772 -1.942212 2.346579 ESP Fit Center 2076 is at -0.753394 -2.303133 2.346579 ESP Fit Center 2077 is at -0.336639 -2.303133 2.346579 ESP Fit Center 2078 is at 0.275832 -1.942212 2.238303 ESP Fit Center 2079 is at 0.165859 -1.531788 2.238303 ESP Fit Center 2080 is at -0.545017 -1.121364 2.238303 ESP Fit Center 2081 is at -0.955441 -1.231337 2.238303 ESP Fit Center 2082 is at -1.255892 -1.531788 2.238303 ESP Fit Center 2083 is at -0.955441 -2.653088 2.238303 ESP Fit Center 2084 is at -0.545017 -2.763061 2.238303 ESP Fit Center 2085 is at -0.134593 -2.653088 2.238303 ESP Fit Center 2086 is at 0.165859 -2.352636 2.238303 ESP Fit Center 2087 is at 0.654983 -1.942212 2.061501 ESP Fit Center 2088 is at -1.145017 -0.902982 2.061501 ESP Fit Center 2089 is at -1.145017 -2.981443 2.061501 ESP Fit Center 2090 is at 0.997674 -1.942212 -1.855466 ESP Fit Center 2091 is at 0.654983 -1.942212 -2.095421 ESP Fit Center 2092 is at -1.145017 -0.902982 -2.095421 ESP Fit Center 2093 is at -0.753394 -3.123982 -2.095421 ESP Fit Center 2094 is at 0.582614 -2.352636 -2.095421 ESP Fit Center 2095 is at 0.275832 -1.942212 -2.272222 ESP Fit Center 2096 is at 0.165859 -1.531788 -2.272222 ESP Fit Center 2097 is at -0.955441 -1.231337 -2.272222 ESP Fit Center 2098 is at -0.955441 -2.653088 -2.272222 ESP Fit Center 2099 is at -0.545017 -2.763061 -2.272222 ESP Fit Center 2100 is at -0.134593 -2.653088 -2.272222 ESP Fit Center 2101 is at 0.165859 -2.352636 -2.272222 ESP Fit Center 2102 is at -0.128261 -1.942212 -2.380498 ESP Fit Center 2103 is at -0.336639 -1.581291 -2.380498 ESP Fit Center 2104 is at -0.753394 -1.581291 -2.380498 ESP Fit Center 2105 is at -0.961772 -1.942212 -2.380498 ESP Fit Center 2106 is at -0.753394 -2.303133 -2.380498 ESP Fit Center 2107 is at -0.336639 -2.303133 -2.380498 ESP Fit Center 2108 is at -0.545017 -1.942212 -2.416960 ESP Fit Center 2109 is at -1.865087 -2.086751 2.352641 ESP Fit Center 2110 is at -1.448331 -2.086751 2.316179 ESP Fit Center 2111 is at -1.656709 -1.725830 2.316179 ESP Fit Center 2112 is at -2.073465 -1.725830 2.316179 ESP Fit Center 2113 is at -2.281843 -2.086751 2.316179 ESP Fit Center 2114 is at -2.073465 -2.447672 2.316179 ESP Fit Center 2115 is at -1.656709 -2.447672 2.316179 ESP Fit Center 2116 is at -1.454663 -1.375875 2.207903 ESP Fit Center 2117 is at -1.865087 -1.265902 2.207903 ESP Fit Center 2118 is at -2.575962 -1.676327 2.207903 ESP Fit Center 2119 is at -2.685935 -2.086751 2.207903 ESP Fit Center 2120 is at -2.575962 -2.497175 2.207903 ESP Fit Center 2121 is at -2.275511 -2.797626 2.207903 ESP Fit Center 2122 is at -1.865087 -2.907599 2.207903 ESP Fit Center 2123 is at -1.454663 -2.797626 2.207903 ESP Fit Center 2124 is at -3.065087 -2.086751 2.031102 ESP Fit Center 2125 is at -2.992718 -2.497175 2.031102 ESP Fit Center 2126 is at -2.784340 -2.858096 2.031102 ESP Fit Center 2127 is at -2.465087 -3.125981 2.031102 ESP Fit Center 2128 is at -2.073465 -3.268520 2.031102 ESP Fit Center 2129 is at -1.656709 -3.268520 2.031102 ESP Fit Center 2130 is at -1.265087 -3.125981 2.031102 ESP Fit Center 2131 is at -3.393408 -2.296814 1.791147 ESP Fit Center 2132 is at -3.280060 -2.701360 1.791147 ESP Fit Center 2133 is at -3.061769 -3.060324 1.791147 ESP Fit Center 2134 is at -2.754726 -3.347082 1.791147 ESP Fit Center 2135 is at -1.970364 -3.625845 1.791147 ESP Fit Center 2136 is at -1.551217 -3.597174 1.791147 ESP Fit Center 2137 is at -1.155349 -3.456483 1.791147 ESP Fit Center 2138 is at -3.592718 -2.715557 1.495331 ESP Fit Center 2139 is at -3.401137 -3.097027 -1.590050 ESP Fit Center 2140 is at -1.545834 -3.897326 -1.590050 ESP Fit Center 2141 is at -3.280060 -2.701360 -1.885866 ESP Fit Center 2142 is at -3.061769 -3.060324 -1.885866 ESP Fit Center 2143 is at -2.754726 -3.347082 -1.885866 ESP Fit Center 2144 is at -2.381702 -3.540367 -1.885866 ESP Fit Center 2145 is at -1.970364 -3.625845 -1.885866 ESP Fit Center 2146 is at -1.551217 -3.597174 -1.885866 ESP Fit Center 2147 is at -1.155349 -3.456483 -1.885866 ESP Fit Center 2148 is at -1.265087 -1.047520 -2.125820 ESP Fit Center 2149 is at -2.992718 -2.497175 -2.125820 ESP Fit Center 2150 is at -2.784340 -2.858096 -2.125820 ESP Fit Center 2151 is at -2.465087 -3.125981 -2.125820 ESP Fit Center 2152 is at -2.073465 -3.268520 -2.125820 ESP Fit Center 2153 is at -1.656709 -3.268520 -2.125820 ESP Fit Center 2154 is at -1.265087 -3.125981 -2.125820 ESP Fit Center 2155 is at -1.454663 -1.375875 -2.302622 ESP Fit Center 2156 is at -2.685935 -2.086751 -2.302622 ESP Fit Center 2157 is at -2.575962 -2.497175 -2.302622 ESP Fit Center 2158 is at -2.275511 -2.797626 -2.302622 ESP Fit Center 2159 is at -1.865087 -2.907599 -2.302622 ESP Fit Center 2160 is at -1.454663 -2.797626 -2.302622 ESP Fit Center 2161 is at -1.154211 -2.497175 -2.302622 ESP Fit Center 2162 is at -1.448331 -2.086751 -2.410898 ESP Fit Center 2163 is at -1.656709 -1.725830 -2.410898 ESP Fit Center 2164 is at -2.073465 -1.725830 -2.410898 ESP Fit Center 2165 is at -2.281843 -2.086751 -2.410898 ESP Fit Center 2166 is at -2.073465 -2.447672 -2.410898 ESP Fit Center 2167 is at -1.656709 -2.447672 -2.410898 ESP Fit Center 2168 is at -1.865087 -2.086751 -2.447359 ESP Fit Center 2169 is at -2.693970 -0.981247 2.299868 ESP Fit Center 2170 is at -2.277215 -0.981247 2.263407 ESP Fit Center 2171 is at -2.485593 -0.620326 2.263407 ESP Fit Center 2172 is at -2.902348 -0.620326 2.263407 ESP Fit Center 2173 is at -3.110726 -0.981247 2.263407 ESP Fit Center 2174 is at -2.902348 -1.342168 2.263407 ESP Fit Center 2175 is at -2.485593 -1.342168 2.263407 ESP Fit Center 2176 is at -1.873122 -0.981247 2.155131 ESP Fit Center 2177 is at -1.983095 -0.570823 2.155131 ESP Fit Center 2178 is at -3.514819 -0.981247 2.155131 ESP Fit Center 2179 is at -3.404846 -1.391671 2.155131 ESP Fit Center 2180 is at -3.104395 -1.692123 2.155131 ESP Fit Center 2181 is at -3.293970 -2.020478 1.978329 ESP Fit Center 2182 is at -1.493970 -0.981247 -2.178593 ESP Fit Center 2183 is at -3.613224 -0.209902 -2.178593 ESP Fit Center 2184 is at -3.293970 -2.020478 -2.178593 ESP Fit Center 2185 is at -1.873122 -0.981247 -2.355394 ESP Fit Center 2186 is at -1.983095 -0.570823 -2.355394 ESP Fit Center 2187 is at -3.104395 -0.270372 -2.355394 ESP Fit Center 2188 is at -3.404846 -0.570823 -2.355394 ESP Fit Center 2189 is 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is at -4.620892 -0.727021 1.960642 ESP Fit Center 2208 is at -4.729301 -1.131612 1.960642 ESP Fit Center 2209 is at -4.620892 -1.536203 1.960642 ESP Fit Center 2210 is at -4.324711 -1.832384 1.960642 ESP Fit Center 2211 is at -3.920120 -1.940793 1.960642 ESP Fit Center 2212 is at -4.922703 -0.510839 1.776390 ESP Fit Center 2213 is at -5.079250 -0.914933 1.776390 ESP Fit Center 2214 is at -5.079250 -1.348291 1.776390 ESP Fit Center 2215 is at -4.922703 -1.752385 1.776390 ESP Fit Center 2216 is at -4.630752 -2.072640 1.776390 ESP Fit Center 2217 is at -4.242826 -2.265804 1.776390 ESP Fit Center 2218 is at -3.811316 -2.305790 1.776390 ESP Fit Center 2219 is at -5.189637 -0.315743 1.527284 ESP Fit Center 2220 is at -5.368070 -0.706455 1.527284 ESP Fit Center 2221 is at -5.429198 -1.131612 1.527284 ESP Fit Center 2222 is at -5.368070 -1.556768 1.527284 ESP Fit Center 2223 is at -5.189637 -1.947481 1.527284 ESP Fit Center 2224 is at -4.908356 -2.272097 1.527284 ESP Fit Center 2225 is at 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2515 is at -4.823142 1.570190 3.364802 ESP Fit Center 2516 is at -4.895336 1.160758 3.364802 ESP Fit Center 2517 is at -4.823142 0.751326 3.364802 ESP Fit Center 2518 is at -4.615268 0.391277 3.364802 ESP Fit Center 2519 is at -4.296786 0.124039 3.364802 ESP Fit Center 2520 is at -3.906110 -0.018156 3.364802 ESP Fit Center 2521 is at -3.490361 -0.018156 3.364802 ESP Fit Center 2522 is at -3.099685 0.124039 3.364802 ESP Fit Center 2523 is at -2.781203 0.391277 3.364802 ESP Fit Center 2524 is at -2.573329 0.751326 3.364802 ESP Fit Center 2525 is at -4.961055 1.972323 3.060785 ESP Fit Center 2526 is at -5.138546 1.583671 3.060785 ESP Fit Center 2527 is at -5.199352 1.160758 3.060785 ESP Fit Center 2528 is at -5.138546 0.737845 3.060785 ESP Fit Center 2529 is at -4.961055 0.349193 3.060785 ESP Fit Center 2530 is at -4.681258 0.026290 3.060785 ESP Fit Center 2531 is at -4.321822 -0.204706 3.060785 ESP Fit Center 2532 is at -3.911867 -0.325079 3.060785 ESP Fit Center 2533 is at -3.484604 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ESP Fit Center 2552 is at -5.523166 0.744230 2.290925 ESP Fit Center 2553 is at -5.384725 0.348588 2.290925 ESP Fit Center 2554 is at -5.161716 -0.006329 2.290925 ESP Fit Center 2555 is at -4.865322 -0.302722 2.290925 ESP Fit Center 2556 is at -4.510406 -0.525731 2.290925 ESP Fit Center 2557 is at -4.114764 -0.664172 2.290925 ESP Fit Center 2558 is at -3.698235 -0.711104 2.290925 ESP Fit Center 2559 is at -3.281707 -0.664172 2.290925 ESP Fit Center 2560 is at -2.886065 -0.525731 2.290925 ESP Fit Center 2561 is at -2.531149 -0.302722 2.290925 ESP Fit Center 2562 is at -2.234755 -0.006329 2.290925 ESP Fit Center 2563 is at -5.606980 1.368347 1.863685 ESP Fit Center 2564 is at -5.606980 0.953170 1.863685 ESP Fit Center 2565 is at -5.517730 0.547699 1.863685 ESP Fit Center 2566 is at -5.343401 0.170895 1.863685 ESP Fit Center 2567 is at -5.092147 -0.159625 1.863685 ESP Fit Center 2568 is at -4.775715 -0.428405 1.863685 ESP Fit Center 2569 is at -5.570097 1.160758 1.436445 ESP Fit Center 2570 is at -5.523166 0.744230 1.436445 ESP Fit Center 2571 is at -5.384725 0.348588 1.436445 ESP Fit Center 2572 is at -5.161716 -0.006329 1.436445 ESP Fit Center 2573 is at -5.377829 0.746775 1.030628 ESP Fit Center 2574 is at -5.229951 0.356852 1.030628 ESP Fit Center 2575 is at -3.890541 3.663801 2.962171 ESP Fit Center 2576 is at -4.307069 3.552193 2.962171 ESP Fit Center 2577 is at -4.611989 3.247273 2.962171 ESP Fit Center 2578 is at -4.723598 2.830745 2.962171 ESP Fit Center 2579 is at -3.291991 3.867464 2.733427 ESP Fit Center 2580 is at -3.682667 4.009658 2.733427 ESP Fit Center 2581 is at -4.098415 4.009658 2.733427 ESP Fit Center 2582 is at -4.489091 3.867464 2.733427 ESP Fit Center 2583 is at -4.807573 3.600226 2.733427 ESP Fit Center 2584 is at -5.015447 3.240177 2.733427 ESP Fit Center 2585 is at -5.087641 2.830745 2.733427 ESP Fit Center 2586 is at -3.266955 4.196208 2.429411 ESP Fit Center 2587 is at -3.676910 4.316582 2.429411 ESP Fit Center 2588 is at -4.104172 4.316582 2.429411 ESP Fit Center 2589 is at -4.514127 4.196208 2.429411 ESP Fit Center 2590 is at -4.873563 3.965213 2.429411 ESP Fit Center 2591 is at -5.153360 3.642309 2.429411 ESP Fit Center 2592 is at -5.330852 3.253658 2.429411 ESP Fit Center 2593 is at -5.391657 2.830745 2.429411 ESP Fit Center 2594 is at -5.330852 2.407831 2.429411 ESP Fit Center 2595 is at -2.907868 4.254392 2.065368 ESP Fit Center 2596 is at -3.277124 4.448192 2.065368 ESP Fit Center 2597 is at -3.682029 4.547992 2.065368 ESP Fit Center 2598 is at -4.099053 4.547992 2.065368 ESP Fit Center 2599 is at -4.503958 4.448192 2.065368 ESP Fit Center 2600 is at -4.873214 4.254392 2.065368 ESP Fit Center 2601 is at -5.185360 3.977854 2.065368 ESP Fit Center 2602 is at -5.422256 3.634651 2.065368 ESP Fit Center 2603 is at -5.570135 3.244727 2.065368 ESP Fit Center 2604 is at -5.620401 2.830745 2.065368 ESP Fit Center 2605 is at -5.570135 2.416762 2.065368 ESP Fit Center 2606 is at -2.723454 4.294225 1.659551 ESP Fit Center 2607 is at -3.078371 4.517234 1.659551 ESP Fit Center 2608 is at -3.474013 4.655675 1.659551 ESP Fit Center 2609 is at -3.890541 4.702606 1.659551 ESP Fit Center 2610 is at -4.307069 4.655675 1.659551 ESP Fit Center 2611 is at -4.702711 4.517234 1.659551 ESP Fit Center 2612 is at -5.057628 4.294225 1.659551 ESP Fit Center 2613 is at -5.354021 3.997831 1.659551 ESP Fit Center 2614 is at -5.577030 3.642915 1.659551 ESP Fit Center 2615 is at -5.715471 3.247273 1.659551 ESP Fit Center 2616 is at -5.762403 2.830745 1.659551 ESP Fit Center 2617 is at -5.715471 2.414216 1.659551 ESP Fit Center 2618 is at -2.647559 4.294096 1.232311 ESP Fit Center 2619 is at -2.991197 4.527088 1.232311 ESP Fit Center 2620 is at -3.376887 4.680761 1.232311 ESP Fit Center 2621 is at -3.786594 4.747929 1.232311 ESP Fit Center 2622 is at -4.201162 4.725451 1.232311 ESP Fit Center 2623 is at -4.601206 4.614380 1.232311 ESP Fit Center 2624 is at -4.968020 4.419907 1.232311 ESP Fit Center 2625 is at -5.284452 4.151128 1.232311 ESP Fit Center 2626 is at -5.535707 3.820608 1.232311 ESP Fit Center 2627 is at -5.710035 3.443804 1.232311 ESP Fit Center 2628 is at -5.799286 3.038333 1.232311 ESP Fit Center 2629 is at -5.799286 2.623156 1.232311 ESP Fit Center 2630 is at -5.710035 2.217686 1.232311 ESP Fit Center 2631 is at -2.723454 4.294225 0.805071 ESP Fit Center 2632 is at -3.078371 4.517234 0.805071 ESP Fit Center 2633 is at -3.474013 4.655675 0.805071 ESP Fit Center 2634 is at -3.890541 4.702606 0.805071 ESP Fit Center 2635 is at -4.307069 4.655675 0.805071 ESP Fit Center 2636 is at -4.702711 4.517234 0.805071 ESP Fit Center 2637 is at -5.057628 4.294225 0.805071 ESP Fit Center 2638 is at -5.354021 3.997831 0.805071 ESP Fit Center 2639 is at -5.577030 3.642915 0.805071 ESP Fit Center 2640 is at -5.715471 3.247273 0.805071 ESP Fit Center 2641 is at -5.762403 2.830745 0.805071 ESP Fit Center 2642 is at -5.715471 2.414216 0.805071 ESP Fit Center 2643 is at -3.682029 4.547992 0.399254 ESP Fit Center 2644 is at -4.099053 4.547992 0.399254 ESP Fit Center 2645 is at -4.503958 4.448192 0.399254 ESP Fit Center 2646 is at -4.873214 4.254392 0.399254 ESP Fit Center 2647 is at -5.185360 3.977854 0.399254 ESP Fit Center 2648 is at -5.422256 3.634651 0.399254 ESP Fit Center 2649 is at -5.570135 3.244727 0.399254 ESP Fit Center 2650 is at -5.620401 2.830745 0.399254 ESP Fit Center 2651 is at -5.570135 2.416762 0.399254 ESP Fit Center 2652 is at -4.514127 4.196208 0.035210 ESP Fit Center 2653 is at -4.873563 3.965213 0.035210 ESP Fit Center 2654 is at -5.153360 3.642309 0.035210 ESP Fit Center 2655 is at -5.330852 3.253658 0.035210 ESP Fit Center 2656 is at -5.391657 2.830745 0.035210 ESP Fit Center 2657 is at -5.330852 2.407831 0.035210 ESP Fit Center 2658 is at -4.807573 3.600226 -0.268806 ESP Fit Center 2659 is at -5.015447 3.240177 -0.268806 ESP Fit Center 2660 is at -5.087641 2.830745 -0.268806 ESP Fit Center 2661 is at -2.983180 -3.414116 1.696599 ESP Fit Center 2662 is at 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-4.586750 -0.033262 ESP Fit Center 2699 is at -2.972397 -4.781223 -0.033262 ESP Fit Center 2700 is at -2.572353 -4.892294 -0.033262 ESP Fit Center 2701 is at -2.157785 -4.914771 -0.033262 ESP Fit Center 2702 is at -1.748077 -4.847603 -0.033262 ESP Fit Center 2703 is at -1.362387 -4.693930 -0.033262 ESP Fit Center 2704 is at -4.086662 -3.414116 -0.460502 ESP Fit Center 2705 is at -3.948220 -3.809758 -0.460502 ESP Fit Center 2706 is at -3.725212 -4.164674 -0.460502 ESP Fit Center 2707 is at -3.428818 -4.461068 -0.460502 ESP Fit Center 2708 is at -3.073902 -4.684076 -0.460502 ESP Fit Center 2709 is at -2.678260 -4.822517 -0.460502 ESP Fit Center 2710 is at -2.261731 -4.869449 -0.460502 ESP Fit Center 2711 is at -1.845203 -4.822517 -0.460502 ESP Fit Center 2712 is at -1.449561 -4.684076 -0.460502 ESP Fit Center 2713 is at -3.941325 -3.411570 -0.866318 ESP Fit Center 2714 is at -3.793447 -3.801493 -0.866318 ESP Fit Center 2715 is at -3.556550 -4.144697 -0.866318 ESP Fit Center 2716 is at 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2734 is at -2.983180 -3.414116 -1.763122 ESP Fit Center 2735 is at -2.678260 -3.719036 -1.763122 ESP Fit Center 2736 is at -2.261731 -3.830644 -1.763122 ESP Fit Center 2737 is at 0.332769 1.874496 1.626364 ESP Fit Center 2738 is at 0.027850 2.179416 1.626364 ESP Fit Center 2739 is at 0.209871 2.494687 1.397620 ESP Fit Center 2740 is at -0.180805 2.636882 1.397620 ESP Fit Center 2741 is at 0.234907 2.823431 1.093604 ESP Fit Center 2742 is at -0.175048 2.943805 1.093604 ESP Fit Center 2743 is at 0.224738 3.075415 0.729561 ESP Fit Center 2744 is at -0.180167 3.175215 0.729561 ESP Fit Center 2745 is at -0.597190 3.175215 0.729561 ESP Fit Center 2746 is at 0.027850 3.282898 0.323744 ESP Fit Center 2747 is at -0.388679 3.329829 0.323744 ESP Fit Center 2748 is at 0.124976 3.307984 -0.103496 ESP Fit Center 2749 is at -0.284732 3.375152 -0.103496 ESP Fit Center 2750 is at 0.027850 3.282898 -0.530736 ESP Fit Center 2751 is at 0.224738 3.075415 -0.936553 ESP Fit Center 2752 is at -0.180167 3.175215 -0.936553 ESP Fit Center 2753 is at 0.234907 2.823431 -1.300596 ESP Fit Center 2754 is at -0.175048 2.943805 -1.300596 ESP Fit Center 2755 is at 0.209871 2.494687 -1.604612 ESP Fit Center 2756 is at -0.180805 2.636882 -1.604612 ESP Fit Center 2757 is at 0.332769 1.874496 -1.833356 ESP Fit Center 2758 is at 0.027850 2.179416 -1.833356 ESP Fit Center 2759 is at 1.591031 -0.360772 2.398492 ESP Fit Center 2760 is at 2.007787 -0.360772 2.362031 ESP Fit Center 2761 is at 1.799409 0.000149 2.362031 ESP Fit Center 2762 is at 1.382653 0.000149 2.362031 ESP Fit Center 2763 is at 1.174276 -0.360772 2.362031 ESP Fit Center 2764 is at 1.382653 -0.721692 2.362031 ESP Fit Center 2765 is at 1.799409 -0.721692 2.362031 ESP Fit Center 2766 is at 2.411880 -0.360772 2.253755 ESP Fit Center 2767 is at 2.301907 0.049653 2.253755 ESP Fit Center 2768 is at 1.180607 0.350104 2.253755 ESP Fit Center 2769 is at 0.880156 0.049653 2.253755 ESP Fit Center 2770 is at 0.770183 -0.360772 2.253755 ESP Fit Center 2771 is at 0.880156 -0.771196 2.253755 ESP Fit Center 2772 is at 1.180607 -1.071647 2.253755 ESP Fit Center 2773 is at 1.591031 -1.181620 2.253755 ESP Fit Center 2774 is at 0.671778 0.410574 2.076953 ESP Fit Center 2775 is at 0.991031 -1.400002 2.076953 ESP Fit Center 2776 is at 1.074416 -1.814388 -1.840014 ESP Fit Center 2777 is at 2.791031 -0.360772 -2.079969 ESP Fit Center 2778 is at 1.382653 -1.542541 -2.079969 ESP Fit Center 2779 is at 2.411880 -0.360772 -2.256770 ESP Fit Center 2780 is at 1.180607 0.350104 -2.256770 ESP Fit Center 2781 is at 0.880156 0.049653 -2.256770 ESP Fit Center 2782 is at 1.180607 -1.071647 -2.256770 ESP Fit Center 2783 is at 1.591031 -1.181620 -2.256770 ESP Fit Center 2784 is at 2.001455 -1.071647 -2.256770 ESP Fit Center 2785 is at 2.301907 -0.771196 -2.256770 ESP Fit Center 2786 is at 2.007787 -0.360772 -2.365046 ESP Fit Center 2787 is at 1.799409 0.000149 -2.365046 ESP Fit Center 2788 is at 1.382653 0.000149 -2.365046 ESP Fit Center 2789 is at 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3.202065 ESP Fit Center 2808 is at -1.140644 2.639932 3.202065 ESP Fit Center 2809 is at -1.348518 2.999981 3.202065 ESP Fit Center 2810 is at -1.667000 3.267219 3.202065 ESP Fit Center 2811 is at -2.057676 3.409414 3.202065 ESP Fit Center 2812 is at -2.473424 3.409414 3.202065 ESP Fit Center 2813 is at -2.057676 1.051586 3.202065 ESP Fit Center 2814 is at -1.667000 1.193780 3.202065 ESP Fit Center 2815 is at -1.348518 1.461018 3.202065 ESP Fit Center 2816 is at -1.140644 1.821067 3.202065 ESP Fit Center 2817 is at -0.764434 2.230500 2.898049 ESP Fit Center 2818 is at -0.825239 2.653413 2.898049 ESP Fit Center 2819 is at -1.002731 3.042065 2.898049 ESP Fit Center 2820 is at -1.282528 3.364968 2.898049 ESP Fit Center 2821 is at -1.641964 3.595963 2.898049 ESP Fit Center 2822 is at -2.051919 3.716337 2.898049 ESP Fit Center 2823 is at -2.479181 3.716337 2.898049 ESP Fit Center 2824 is at -1.641964 0.865036 2.898049 ESP Fit Center 2825 is at -1.282528 1.096032 2.898049 ESP Fit Center 2826 is at -1.002731 1.418935 2.898049 ESP Fit Center 2827 is at -0.825239 1.807586 2.898049 ESP Fit Center 2828 is at -0.535690 2.230500 2.534005 ESP Fit Center 2829 is at -0.585957 2.644482 2.534005 ESP Fit Center 2830 is at -0.733835 3.034406 2.534005 ESP Fit Center 2831 is at -0.970731 3.377609 2.534005 ESP Fit Center 2832 is at -1.282878 3.654147 2.534005 ESP Fit Center 2833 is at -1.652133 3.847947 2.534005 ESP Fit Center 2834 is at -2.057039 3.947747 2.534005 ESP Fit Center 2835 is at -2.474062 3.947747 2.534005 ESP Fit Center 2836 is at -1.652133 0.613052 2.534005 ESP Fit Center 2837 is at -1.282878 0.806853 2.534005 ESP Fit Center 2838 is at -0.970731 1.083390 2.534005 ESP Fit Center 2839 is at -0.733835 1.426594 2.534005 ESP Fit Center 2840 is at -0.585957 1.816517 2.534005 ESP Fit Center 2841 is at -0.393689 2.230500 2.128188 ESP Fit Center 2842 is at -0.440620 2.647028 2.128188 ESP Fit Center 2843 is at -0.579061 3.042670 2.128188 ESP Fit Center 2844 is at -0.802070 3.397586 2.128188 ESP Fit Center 2845 is at -1.098464 3.693980 2.128188 ESP Fit Center 2846 is at -1.453380 3.916989 2.128188 ESP Fit Center 2847 is at -1.849022 4.055430 2.128188 ESP Fit Center 2848 is at -2.265550 4.102361 2.128188 ESP Fit Center 2849 is at -0.579061 1.418329 2.128188 ESP Fit Center 2850 is at -0.440620 1.813971 2.128188 ESP Fit Center 2851 is at -0.345550 2.230500 1.700948 ESP Fit Center 2852 is at -0.390439 2.643243 1.700948 ESP Fit Center 2853 is at -0.523005 3.036687 1.700948 ESP Fit Center 2854 is at -0.737051 3.392434 1.700948 ESP Fit Center 2855 is at -1.022568 3.693851 1.700948 ESP Fit Center 2856 is at -1.366206 3.926843 1.700948 ESP Fit Center 2857 is at -1.751896 4.080516 1.700948 ESP Fit Center 2858 is at -2.161603 4.147684 1.700948 ESP Fit Center 2859 is at -0.579061 3.042670 1.273708 ESP Fit Center 2860 is at -0.802070 3.397586 1.273708 ESP Fit Center 2861 is at -1.098464 3.693980 1.273708 ESP Fit Center 2862 is at -1.453380 3.916989 1.273708 ESP Fit Center 2863 is at -1.849022 4.055430 1.273708 ESP Fit Center 2864 is at -0.970731 3.377609 0.867891 ESP Fit Center 2865 is at -1.282878 3.654147 0.867891 ESP Fit Center 2866 is at -1.652133 3.847947 0.867891 ESP Fit Center 2867 is at -2.395135 4.304073 0.555603 ESP Fit Center 2868 is at -2.785810 4.446267 0.555603 ESP Fit Center 2869 is at -2.010663 4.401822 0.251587 ESP Fit Center 2870 is at -2.370098 4.632817 0.251587 ESP Fit Center 2871 is at -2.780054 4.753191 0.251587 ESP Fit Center 2872 is at -3.207316 4.753191 0.251587 ESP Fit Center 2873 is at -3.617271 4.632817 0.251587 ESP Fit Center 2874 is at -2.011012 4.691000 -0.112457 ESP Fit Center 2875 is at -2.380268 4.884801 -0.112457 ESP Fit Center 2876 is at -2.785173 4.984601 -0.112457 ESP Fit Center 2877 is at -3.202196 4.984601 -0.112457 ESP Fit Center 2878 is at -3.607102 4.884801 -0.112457 ESP Fit Center 2879 is at -3.976357 4.691000 -0.112457 ESP Fit Center 2880 is at -4.288504 4.414463 -0.112457 ESP Fit Center 2881 is at -4.525400 4.071260 -0.112457 ESP Fit Center 2882 is at -1.826598 4.730834 -0.518274 ESP Fit Center 2883 is at -2.181514 4.953842 -0.518274 ESP Fit Center 2884 is at -2.577156 5.092284 -0.518274 ESP Fit Center 2885 is at -2.993685 5.139215 -0.518274 ESP Fit Center 2886 is at -3.410213 5.092284 -0.518274 ESP Fit Center 2887 is at -3.805855 4.953842 -0.518274 ESP Fit Center 2888 is at -4.160771 4.730834 -0.518274 ESP Fit Center 2889 is at -4.457165 4.434440 -0.518274 ESP Fit Center 2890 is at -4.680174 4.079524 -0.518274 ESP Fit Center 2891 is at -4.818615 3.683882 -0.518274 ESP Fit Center 2892 is at -4.865546 3.267353 -0.518274 ESP Fit Center 2893 is at -1.750703 4.730705 -0.945514 ESP Fit Center 2894 is at -2.094341 4.963697 -0.945514 ESP Fit Center 2895 is at -2.480030 5.117369 -0.945514 ESP Fit Center 2896 is at -2.889738 5.184538 -0.945514 ESP Fit Center 2897 is at -3.304306 5.162060 -0.945514 ESP Fit Center 2898 is at -3.704350 5.050989 -0.945514 ESP Fit Center 2899 is at -4.071164 4.856516 -0.945514 ESP Fit Center 2900 is at -4.387596 4.587736 -0.945514 ESP Fit Center 2901 is at -4.638851 4.257217 -0.945514 ESP Fit Center 2902 is at -4.813179 3.880412 -0.945514 ESP Fit Center 2903 is at -4.902430 3.474942 -0.945514 ESP Fit Center 2904 is at -4.902430 3.059765 -0.945514 ESP Fit Center 2905 is at -1.826598 4.730834 -1.372754 ESP Fit Center 2906 is at -2.181514 4.953842 -1.372754 ESP Fit Center 2907 is at -2.577156 5.092284 -1.372754 ESP Fit Center 2908 is at -2.993685 5.139215 -1.372754 ESP Fit Center 2909 is at -3.410213 5.092284 -1.372754 ESP Fit Center 2910 is at -3.805855 4.953842 -1.372754 ESP Fit Center 2911 is at -4.160771 4.730834 -1.372754 ESP Fit Center 2912 is at -4.457165 4.434440 -1.372754 ESP Fit Center 2913 is at -4.680174 4.079524 -1.372754 ESP Fit Center 2914 is at -4.818615 3.683882 -1.372754 ESP Fit Center 2915 is at -4.865546 3.267353 -1.372754 ESP Fit Center 2916 is at -4.818615 2.850825 -1.372754 ESP Fit Center 2917 is at -2.011012 4.691000 -1.778571 ESP Fit Center 2918 is at -2.380268 4.884801 -1.778571 ESP Fit Center 2919 is at -2.785173 4.984601 -1.778571 ESP Fit Center 2920 is at -3.202196 4.984601 -1.778571 ESP Fit Center 2921 is at -3.607102 4.884801 -1.778571 ESP Fit Center 2922 is at -3.976357 4.691000 -1.778571 ESP Fit Center 2923 is at -4.288504 4.414463 -1.778571 ESP Fit Center 2924 is at -4.525400 4.071260 -1.778571 ESP Fit Center 2925 is at -4.673278 3.681336 -1.778571 ESP Fit Center 2926 is at -4.723545 3.267353 -1.778571 ESP Fit Center 2927 is at -4.673278 2.853371 -1.778571 ESP Fit Center 2928 is at -2.010663 4.401822 -2.142614 ESP Fit Center 2929 is at -2.370098 4.632817 -2.142614 ESP Fit Center 2930 is at -2.780054 4.753191 -2.142614 ESP Fit Center 2931 is at -3.207316 4.753191 -2.142614 ESP Fit Center 2932 is at -3.617271 4.632817 -2.142614 ESP Fit Center 2933 is at -3.976707 4.401822 -2.142614 ESP Fit Center 2934 is at -4.256504 4.078918 -2.142614 ESP Fit Center 2935 is at -4.433995 3.690267 -2.142614 ESP Fit Center 2936 is at -4.494801 3.267353 -2.142614 ESP Fit Center 2937 is at -4.433995 2.844440 -2.142614 ESP Fit Center 2938 is at -2.395135 4.304073 -2.446630 ESP Fit Center 2939 is at -2.785810 4.446267 -2.446630 ESP Fit Center 2940 is at -3.201559 4.446267 -2.446630 ESP Fit Center 2941 is at -3.592235 4.304073 -2.446630 ESP Fit Center 2942 is at -3.910717 4.036835 -2.446630 ESP Fit Center 2943 is at -4.118591 3.676786 -2.446630 ESP Fit Center 2944 is at -4.190785 3.267353 -2.446630 ESP Fit Center 2945 is at -4.118591 2.857921 -2.446630 ESP Fit Center 2946 is at -2.577156 3.988802 -2.675374 ESP Fit Center 2947 is at -2.993685 4.100410 -2.675374 ESP Fit Center 2948 is at -3.410213 3.988802 -2.675374 ESP Fit Center 2949 is at -3.715133 3.683882 -2.675374 ESP Fit Center 2950 is at -3.826742 3.267353 -2.675374 ESP Fit Center 2951 is at -2.780065 3.637354 -2.817375 ESP Fit Center 2952 is at -3.207305 3.637354 -2.817375 ESP Fit Center 2953 is at -3.420925 3.267353 -2.817375 ESP Fit Center 2954 is at 2.120304 0.872968 2.380204 ESP Fit Center 2955 is at 2.537060 0.872968 2.343743 ESP Fit Center 2956 is at 2.328682 1.233889 2.343743 ESP Fit Center 2957 is at 1.911926 1.233889 2.343743 ESP Fit Center 2958 is at 1.703548 0.872968 2.343743 ESP Fit Center 2959 is at 1.911926 0.512047 2.343743 ESP Fit Center 2960 is at 2.328682 0.512047 2.343743 ESP Fit Center 2961 is at 2.530728 1.583843 2.235466 ESP Fit Center 2962 is at 2.120304 1.693816 2.235466 ESP Fit Center 2963 is at 1.709880 1.583843 2.235466 ESP Fit Center 2964 is at 1.409428 1.283392 2.235466 ESP Fit Center 2965 is at 1.299456 0.872968 2.235466 ESP Fit Center 2966 is at 2.530728 0.162092 2.235466 ESP Fit Center 2967 is at 2.831179 0.462544 2.235466 ESP Fit Center 2968 is at 2.328682 2.054737 2.058665 ESP Fit Center 2969 is at 1.911926 2.054737 2.058665 ESP Fit Center 2970 is at 1.520304 1.912198 2.058665 ESP Fit Center 2971 is at 1.201051 1.644313 2.058665 ESP Fit Center 2972 is at 0.992673 1.283392 2.058665 ESP Fit Center 2973 is at 0.920304 0.872968 2.058665 ESP Fit Center 2974 is at 2.434174 2.383391 1.818711 ESP Fit Center 2975 is at 2.015027 2.412062 1.818711 ESP Fit Center 2976 is at 1.603688 2.326585 1.818711 ESP Fit Center 2977 is at 1.230665 2.133299 1.818711 ESP Fit Center 2978 is at 0.923622 1.846541 1.818711 ESP Fit Center 2979 is at 0.705331 1.487577 1.818711 ESP Fit Center 2980 is at 0.591982 1.083031 1.818711 ESP Fit Center 2981 is at 2.013404 2.708364 1.522894 ESP Fit Center 2982 is at 2.434174 2.383391 -1.858303 ESP Fit Center 2983 is at 2.015027 2.412062 -1.858303 ESP Fit Center 2984 is at 0.705331 1.487577 -1.858303 ESP Fit Center 2985 is at 2.720304 1.912198 -2.098257 ESP Fit Center 2986 is at 2.328682 2.054737 -2.098257 ESP Fit Center 2987 is at 1.911926 2.054737 -2.098257 ESP Fit Center 2988 is at 1.520304 1.912198 -2.098257 ESP Fit Center 2989 is at 1.201051 1.644313 -2.098257 ESP Fit Center 2990 is at 0.992673 1.283392 -2.098257 ESP Fit Center 2991 is at 0.920304 0.872968 -2.098257 ESP Fit Center 2992 is at 2.530728 1.583843 -2.275058 ESP Fit Center 2993 is at 2.120304 1.693816 -2.275058 ESP Fit Center 2994 is at 1.709880 1.583843 -2.275058 ESP Fit Center 2995 is at 1.409428 1.283392 -2.275058 ESP Fit Center 2996 is at 1.299456 0.872968 -2.275058 ESP Fit Center 2997 is at 1.409428 0.462544 -2.275058 ESP Fit Center 2998 is at 2.530728 0.162092 -2.275058 ESP Fit Center 2999 is at 2.831179 0.462544 -2.275058 ESP Fit Center 3000 is at 2.537060 0.872968 -2.383335 ESP Fit Center 3001 is at 2.328682 1.233889 -2.383335 ESP Fit Center 3002 is at 1.911926 1.233889 -2.383335 ESP Fit Center 3003 is at 1.703548 0.872968 -2.383335 ESP Fit Center 3004 is at 1.911926 0.512047 -2.383335 ESP Fit Center 3005 is at 2.328682 0.512047 -2.383335 ESP Fit Center 3006 is at 2.120304 0.872968 -2.419796 ESP Fit Center 3007 is at 3.515471 1.067210 2.412852 ESP Fit Center 3008 is at 3.932226 1.067210 2.376390 ESP Fit Center 3009 is at 3.723848 1.428131 2.376390 ESP Fit Center 3010 is at 3.307093 1.428131 2.376390 ESP Fit Center 3011 is at 3.098715 1.067210 2.376390 ESP Fit Center 3012 is at 3.307093 0.706289 2.376390 ESP Fit Center 3013 is at 3.723848 0.706289 2.376390 ESP Fit Center 3014 is at 4.336319 1.067210 2.268114 ESP Fit Center 3015 is at 4.226346 1.477634 2.268114 ESP Fit Center 3016 is at 3.515471 1.888059 2.268114 ESP Fit Center 3017 is at 3.105046 1.778086 2.268114 ESP Fit Center 3018 is at 2.804595 1.477634 2.268114 ESP Fit Center 3019 is at 3.105046 0.356335 2.268114 ESP Fit Center 3020 is at 4.643102 1.477634 2.091313 ESP Fit Center 3021 is at 2.915471 2.106441 2.091313 ESP Fit Center 3022 is at 2.915471 0.027980 2.091313 ESP Fit Center 3023 is at 4.336319 1.067210 -2.242411 ESP Fit Center 3024 is at 4.226346 1.477634 -2.242411 ESP Fit Center 3025 is at 3.105046 1.778086 -2.242411 ESP Fit Center 3026 is at 2.804595 1.477634 -2.242411 ESP Fit Center 3027 is at 3.105046 0.356335 -2.242411 ESP Fit Center 3028 is at 3.515471 0.246362 -2.242411 ESP Fit Center 3029 is at 3.932226 1.067210 -2.350687 ESP Fit Center 3030 is at 3.723848 1.428131 -2.350687 ESP Fit Center 3031 is at 3.307093 1.428131 -2.350687 ESP Fit Center 3032 is at 3.098715 1.067210 -2.350687 ESP Fit Center 3033 is at 3.307093 0.706289 -2.350687 ESP Fit Center 3034 is at 3.723848 0.706289 -2.350687 ESP Fit Center 3035 is at 3.515471 1.067210 -2.387148 ESP Fit Center 3036 is at 4.329651 0.092094 2.461376 ESP Fit Center 3037 is at 4.746406 0.092094 2.424915 ESP Fit Center 3038 is at 4.538028 0.453015 2.424915 ESP Fit Center 3039 is at 4.121273 0.453015 2.424915 ESP Fit Center 3040 is at 3.912895 0.092094 2.424915 ESP Fit Center 3041 is at 4.121273 -0.268827 2.424915 ESP Fit Center 3042 is at 4.538028 -0.268827 2.424915 ESP Fit Center 3043 is at 5.150499 0.092094 2.316638 ESP Fit Center 3044 is at 5.040526 0.502518 2.316638 ESP Fit Center 3045 is at 4.740075 0.802969 2.316638 ESP Fit Center 3046 is at 4.329651 0.912942 2.316638 ESP Fit Center 3047 is at 3.508802 0.092094 2.316638 ESP Fit Center 3048 is at 3.618775 -0.318331 2.316638 ESP Fit Center 3049 is at 4.740075 -0.618782 2.316638 ESP Fit Center 3050 is at 5.040526 -0.318331 2.316638 ESP Fit Center 3051 is at 5.529651 0.092094 2.139837 ESP Fit Center 3052 is at 5.457282 0.502518 2.139837 ESP Fit Center 3053 is at 5.248904 0.863439 2.139837 ESP Fit Center 3054 is at 4.929651 1.131324 2.139837 ESP Fit Center 3055 is at 5.248904 -0.679252 2.139837 ESP Fit Center 3056 is at 5.457282 -0.318331 2.139837 ESP Fit Center 3057 is at 5.647755 0.893651 1.899883 ESP Fit Center 3058 is at 5.382619 1.219547 1.899883 ESP Fit Center 3059 is at 5.647755 -0.709463 1.899883 ESP Fit Center 3060 is at 5.815134 -0.324119 1.899883 ESP Fit Center 3061 is at 5.738028 -1.089676 1.604066 ESP Fit Center 3062 is at 5.972600 -0.733027 1.604066 ESP Fit Center 3063 is at 6.035575 -1.095265 1.261376 ESP Fit Center 3064 is at 6.035575 -1.095265 -1.138624 ESP Fit Center 3065 is at 5.738028 -1.089676 -1.481314 ESP Fit Center 3066 is at 5.972600 -0.733027 -1.481314 ESP Fit Center 3067 is at 5.872341 0.092094 -1.777131 ESP Fit Center 3068 is at 5.815134 0.508306 -1.777131 ESP Fit Center 3069 is at 5.647755 0.893651 -1.777131 ESP Fit Center 3070 is at 5.382619 1.219547 -1.777131 ESP Fit Center 3071 is at 5.382619 -1.035360 -1.777131 ESP Fit Center 3072 is at 5.647755 -0.709463 -1.777131 ESP Fit Center 3073 is at 5.815134 -0.324119 -1.777131 ESP Fit Center 3074 is at 5.529651 0.092094 -2.017085 ESP Fit Center 3075 is at 5.457282 0.502518 -2.017085 ESP Fit Center 3076 is at 5.248904 0.863439 -2.017085 ESP Fit Center 3077 is at 4.929651 1.131324 -2.017085 ESP Fit Center 3078 is at 5.248904 -0.679252 -2.017085 ESP Fit Center 3079 is at 5.457282 -0.318331 -2.017085 ESP Fit Center 3080 is at 5.150499 0.092094 -2.193886 ESP Fit Center 3081 is at 5.040526 0.502518 -2.193886 ESP Fit Center 3082 is at 4.740075 0.802969 -2.193886 ESP Fit Center 3083 is at 3.508802 0.092094 -2.193886 ESP Fit Center 3084 is at 3.618775 -0.318331 -2.193886 ESP Fit Center 3085 is at 4.740075 -0.618782 -2.193886 ESP Fit Center 3086 is at 5.040526 -0.318331 -2.193886 ESP Fit Center 3087 is at 4.746406 0.092094 -2.302163 ESP Fit Center 3088 is at 4.538028 0.453015 -2.302163 ESP Fit Center 3089 is at 4.121273 0.453015 -2.302163 ESP Fit Center 3090 is at 3.912895 0.092094 -2.302163 ESP Fit Center 3091 is at 4.121273 -0.268827 -2.302163 ESP Fit Center 3092 is at 4.538028 -0.268827 -2.302163 ESP Fit Center 3093 is at 4.329651 0.092094 -2.338624 ESP Fit Center 3094 is at 3.837007 -1.272039 2.483384 ESP Fit Center 3095 is at 4.253762 -1.272039 2.446923 ESP Fit Center 3096 is at 4.045385 -0.911118 2.446923 ESP Fit Center 3097 is at 3.628629 -0.911118 2.446923 ESP Fit Center 3098 is at 3.420251 -1.272039 2.446923 ESP Fit Center 3099 is at 3.628629 -1.632960 2.446923 ESP Fit Center 3100 is at 4.045385 -1.632960 2.446923 ESP Fit Center 3101 is at 4.657855 -1.272039 2.338646 ESP Fit Center 3102 is at 4.547882 -0.861615 2.338646 ESP Fit Center 3103 is at 3.426583 -0.561164 2.338646 ESP Fit Center 3104 is at 3.126131 -0.861615 2.338646 ESP Fit Center 3105 is at 3.426583 -1.982915 2.338646 ESP Fit Center 3106 is at 3.837007 -2.092888 2.338646 ESP Fit Center 3107 is at 4.247431 -1.982915 2.338646 ESP Fit Center 3108 is at 4.547882 -1.682464 2.338646 ESP Fit Center 3109 is at 5.037007 -1.272039 2.161845 ESP Fit Center 3110 is at 3.628629 -2.453809 2.161845 ESP Fit Center 3111 is at 4.045385 -2.453809 2.161845 ESP Fit Center 3112 is at 4.437007 -2.311270 2.161845 ESP Fit Center 3113 is at 4.756260 -2.043384 2.161845 ESP Fit Center 3114 is at 4.964638 -1.682464 2.161845 ESP Fit Center 3115 is at 5.379697 -1.272039 1.921891 ESP Fit Center 3116 is at 3.731730 -2.811133 1.921891 ESP Fit Center 3117 is at 4.150876 -2.782463 1.921891 ESP Fit Center 3118 is at 5.322490 -1.688252 1.921891 ESP Fit Center 3119 is at 5.675513 -1.272039 1.626074 ESP Fit Center 3120 is at 3.730107 -3.107436 1.626074 ESP Fit Center 3121 is at 5.915468 -1.272039 1.283384 ESP Fit Center 3122 is at 5.915468 -1.272039 -1.116616 ESP Fit Center 3123 is at 3.731734 -3.347833 -1.116616 ESP Fit Center 3124 is at 5.675513 -1.272039 -1.459306 ESP Fit Center 3125 is at 3.730107 -3.107436 -1.459306 ESP Fit Center 3126 is at 5.625956 -1.696028 -1.459306 ESP Fit Center 3127 is at 5.379697 -1.272039 -1.755122 ESP Fit Center 3128 is at 3.731730 -2.811133 -1.755122 ESP Fit Center 3129 is at 4.150876 -2.782463 -1.755122 ESP Fit Center 3130 is at 4.546745 -2.641771 -1.755122 ESP Fit Center 3131 is at 4.889975 -2.399493 -1.755122 ESP Fit Center 3132 is at 5.155111 -2.073596 -1.755122 ESP Fit Center 3133 is at 5.322490 -1.688252 -1.755122 ESP Fit Center 3134 is at 5.037007 -1.272039 -1.995077 ESP Fit Center 3135 is at 3.628629 -2.453809 -1.995077 ESP Fit Center 3136 is at 4.045385 -2.453809 -1.995077 ESP Fit Center 3137 is at 4.437007 -2.311270 -1.995077 ESP Fit Center 3138 is at 4.756260 -2.043384 -1.995077 ESP Fit Center 3139 is at 4.964638 -1.682464 -1.995077 ESP Fit Center 3140 is at 4.657855 -1.272039 -2.171878 ESP Fit Center 3141 is at 4.547882 -0.861615 -2.171878 ESP Fit Center 3142 is at 3.426583 -0.561164 -2.171878 ESP Fit Center 3143 is at 3.426583 -1.982915 -2.171878 ESP Fit Center 3144 is at 3.837007 -2.092888 -2.171878 ESP Fit Center 3145 is at 4.247431 -1.982915 -2.171878 ESP Fit Center 3146 is at 4.547882 -1.682464 -2.171878 ESP Fit Center 3147 is at 4.253762 -1.272039 -2.280154 ESP Fit Center 3148 is at 4.045385 -0.911118 -2.280154 ESP Fit Center 3149 is at 3.628629 -0.911118 -2.280154 ESP Fit Center 3150 is at 3.420251 -1.272039 -2.280154 ESP Fit Center 3151 is at 3.628629 -1.632960 -2.280154 ESP Fit Center 3152 is at 4.045385 -1.632960 -2.280154 ESP Fit Center 3153 is at 3.837007 -1.272039 -2.316616 ESP Fit Center 3154 is at 2.530263 -1.498459 2.454351 ESP Fit Center 3155 is at 2.947018 -1.498459 2.417889 ESP Fit Center 3156 is at 2.738640 -1.137538 2.417889 ESP Fit Center 3157 is at 2.321885 -1.137538 2.417889 ESP Fit Center 3158 is at 2.113507 -1.498459 2.417889 ESP Fit Center 3159 is at 2.321885 -1.859380 2.417889 ESP Fit Center 3160 is at 2.738640 -1.859380 2.417889 ESP Fit Center 3161 is at 2.940687 -0.787584 2.309613 ESP Fit Center 3162 is at 2.530263 -0.677611 2.309613 ESP Fit Center 3163 is at 2.119838 -0.787584 2.309613 ESP Fit Center 3164 is at 1.819387 -1.088035 2.309613 ESP Fit Center 3165 is at 1.709414 -1.498459 2.309613 ESP Fit Center 3166 is at 1.819387 -1.908883 2.309613 ESP Fit Center 3167 is at 2.119838 -2.209335 2.309613 ESP Fit Center 3168 is at 2.530263 -2.319307 2.309613 ESP Fit Center 3169 is at 2.940687 -2.209335 2.309613 ESP Fit Center 3170 is at 2.738640 -0.316690 2.132812 ESP Fit Center 3171 is at 1.330263 -1.498459 2.132812 ESP Fit Center 3172 is at 1.402632 -1.908883 2.132812 ESP Fit Center 3173 is at 1.611009 -2.269804 2.132812 ESP Fit Center 3174 is at 1.930263 -2.537690 2.132812 ESP Fit Center 3175 is at 2.321885 -2.680228 2.132812 ESP Fit Center 3176 is at 2.738640 -2.680228 2.132812 ESP Fit Center 3177 is at 3.130263 -2.537690 2.132812 ESP Fit Center 3178 is at 1.115290 -2.113069 1.892858 ESP Fit Center 3179 is at 1.333580 -2.472032 1.892858 ESP Fit Center 3180 is at 2.844132 -3.008883 1.892858 ESP Fit Center 3181 is at 3.240001 -2.868191 1.892858 ESP Fit Center 3182 is at 3.258458 -3.186606 1.597041 ESP Fit Center 3183 is at 3.258458 -3.186606 -1.488339 ESP Fit Center 3184 is at 1.640624 -2.758791 -1.784156 ESP Fit Center 3185 is at 2.424986 -3.037553 -1.784156 ESP Fit Center 3186 is at 2.844132 -3.008883 -1.784156 ESP Fit Center 3187 is at 3.240001 -2.868191 -1.784156 ESP Fit Center 3188 is at 1.402632 -1.908883 -2.024110 ESP Fit Center 3189 is at 1.611009 -2.269804 -2.024110 ESP Fit Center 3190 is at 1.930263 -2.537690 -2.024110 ESP Fit Center 3191 is at 2.321885 -2.680228 -2.024110 ESP Fit Center 3192 is at 2.738640 -2.680228 -2.024110 ESP Fit Center 3193 is at 3.130263 -2.537690 -2.024110 ESP Fit Center 3194 is at 2.940687 -0.787584 -2.200911 ESP Fit Center 3195 is at 2.530263 -0.677611 -2.200911 ESP Fit Center 3196 is at 1.709414 -1.498459 -2.200911 ESP Fit Center 3197 is at 1.819387 -1.908883 -2.200911 ESP Fit Center 3198 is at 2.119838 -2.209335 -2.200911 ESP Fit Center 3199 is at 2.530263 -2.319307 -2.200911 ESP Fit Center 3200 is at 2.940687 -2.209335 -2.200911 ESP Fit Center 3201 is at 3.241138 -1.908883 -2.200911 ESP Fit Center 3202 is at 2.947018 -1.498459 -2.309188 ESP Fit Center 3203 is at 2.738640 -1.137538 -2.309188 ESP Fit Center 3204 is at 2.321885 -1.137538 -2.309188 ESP Fit Center 3205 is at 2.113507 -1.498459 -2.309188 ESP Fit Center 3206 is at 2.321885 -1.859380 -2.309188 ESP Fit Center 3207 is at 2.738640 -1.859380 -2.309188 ESP Fit Center 3208 is at 2.530263 -1.498459 -2.345649 ESP Fit Center 3209 is at 1.497042 2.555527 1.670566 ESP Fit Center 3210 is at 1.080513 2.443918 1.670566 ESP Fit Center 3211 is at 0.775593 2.138999 1.670566 ESP Fit Center 3212 is at 1.704916 2.901384 1.441822 ESP Fit Center 3213 is at 1.289167 2.901384 1.441822 ESP Fit Center 3214 is at 0.898491 2.759190 1.441822 ESP Fit Center 3215 is at 0.580009 2.491951 1.441822 ESP Fit Center 3216 is at 1.710673 3.208307 1.137806 ESP Fit Center 3217 is at 1.283410 3.208307 1.137806 ESP Fit Center 3218 is at 0.873455 3.087934 1.137806 ESP Fit Center 3219 is at 0.514019 2.856938 1.137806 ESP Fit Center 3220 is at 1.288530 3.439718 0.773763 ESP Fit Center 3221 is at 0.883625 3.339918 0.773763 ESP Fit Center 3222 is at 0.514369 3.146117 0.773763 ESP Fit Center 3223 is at 1.497042 3.594332 0.367946 ESP Fit Center 3224 is at 1.080513 3.547400 0.367946 ESP Fit Center 3225 is at 0.684871 3.408959 0.367946 ESP Fit Center 3226 is at 0.329955 3.185950 0.367946 ESP Fit Center 3227 is at 1.186420 3.617177 -0.059294 ESP Fit Center 3228 is at 0.786376 3.506105 -0.059294 ESP Fit Center 3229 is at 0.419562 3.311633 -0.059294 ESP Fit Center 3230 is at 1.497042 3.594332 -0.486534 ESP Fit Center 3231 is at 1.080513 3.547400 -0.486534 ESP Fit Center 3232 is at 0.684871 3.408959 -0.486534 ESP Fit Center 3233 is at 1.288530 3.439718 -0.892351 ESP Fit Center 3234 is at 0.883625 3.339918 -0.892351 ESP Fit Center 3235 is at 0.514369 3.146117 -0.892351 ESP Fit Center 3236 is at 1.710673 3.208307 -1.256394 ESP Fit Center 3237 is at 1.283410 3.208307 -1.256394 ESP Fit Center 3238 is at 0.873455 3.087934 -1.256394 ESP Fit Center 3239 is at 0.514019 2.856938 -1.256394 ESP Fit Center 3240 is at 2.095592 2.759190 -1.560410 ESP Fit Center 3241 is at 1.704916 2.901384 -1.560410 ESP Fit Center 3242 is at 1.289167 2.901384 -1.560410 ESP Fit Center 3243 is at 0.898491 2.759190 -1.560410 ESP Fit Center 3244 is at 0.580009 2.491951 -1.560410 ESP Fit Center 3245 is at 1.497042 2.555527 -1.789154 ESP Fit Center 3246 is at 1.080513 2.443918 -1.789154 ESP Fit Center 3247 is at 0.775593 2.138999 -1.789154 ESP Fit Center 3248 is at 0.663985 1.722470 -1.789154 ESP Fit Center 3249 is at 1.283422 2.092471 -1.931156 ESP Fit Center 3250 is at 5.801819 0.277245 1.956331 ESP Fit Center 3251 is at 6.207635 0.277245 1.814330 ESP Fit Center 3252 is at 6.096027 0.693773 1.814330 ESP Fit Center 3253 is at 5.791107 0.998693 1.814330 ESP Fit Center 3254 is at 6.096027 -0.139283 1.814330 ESP Fit Center 3255 is at 6.571679 0.277245 1.585586 ESP Fit Center 3256 is at 6.499485 0.686677 1.585586 ESP Fit Center 3257 is at 6.291611 1.046726 1.585586 ESP Fit Center 3258 is at 5.973129 1.313964 1.585586 ESP Fit Center 3259 is at 6.291611 -0.492236 1.585586 ESP Fit Center 3260 is at 6.499485 -0.132188 1.585586 ESP Fit Center 3261 is at 6.875695 0.277245 1.281570 ESP Fit Center 3262 is at 6.814889 0.700158 1.281570 ESP Fit Center 3263 is at 6.637398 1.088810 1.281570 ESP Fit Center 3264 is at 6.357601 1.411713 1.281570 ESP Fit Center 3265 is at 6.357601 -0.857223 1.281570 ESP Fit Center 3266 is at 6.637398 -0.534320 1.281570 ESP Fit Center 3267 is at 6.814889 -0.145668 1.281570 ESP Fit Center 3268 is at 7.104439 0.277245 0.917526 ESP Fit Center 3269 is at 7.054172 0.691228 0.917526 ESP Fit Center 3270 is at 6.906294 1.081151 0.917526 ESP Fit Center 3271 is at 6.669398 1.424354 0.917526 ESP Fit Center 3272 is at 6.357251 -1.146402 0.917526 ESP Fit Center 3273 is at 6.669398 -0.869865 0.917526 ESP Fit Center 3274 is at 6.906294 -0.526661 0.917526 ESP Fit Center 3275 is at 7.054172 -0.136738 0.917526 ESP Fit Center 3276 is at 7.246440 0.277245 0.511710 ESP Fit Center 3277 is at 7.199509 0.693773 0.511710 ESP Fit Center 3278 is at 7.061068 1.089415 0.511710 ESP Fit Center 3279 is at 6.838059 1.444332 0.511710 ESP Fit Center 3280 is at 6.541665 -1.186235 0.511710 ESP Fit Center 3281 is at 6.838059 -0.889842 0.511710 ESP Fit Center 3282 is at 7.061068 -0.534925 0.511710 ESP Fit Center 3283 is at 7.199509 -0.139283 0.511710 ESP Fit Center 3284 is at 7.294579 0.277245 0.084470 ESP Fit Center 3285 is at 7.249690 0.689988 0.084470 ESP Fit Center 3286 is at 7.117123 1.083432 0.084470 ESP Fit Center 3287 is at 6.903077 1.439179 0.084470 ESP Fit Center 3288 is at 6.617560 -1.186106 0.084470 ESP Fit Center 3289 is at 6.903077 -0.884690 0.084470 ESP Fit Center 3290 is at 7.117123 -0.528942 0.084470 ESP Fit Center 3291 is at 7.249690 -0.135498 0.084470 ESP Fit Center 3292 is at 7.246440 0.277245 -0.342770 ESP Fit Center 3293 is at 7.199509 0.693773 -0.342770 ESP Fit Center 3294 is at 7.061068 1.089415 -0.342770 ESP Fit Center 3295 is at 6.838059 1.444332 -0.342770 ESP Fit Center 3296 is at 6.541665 -1.186235 -0.342770 ESP Fit Center 3297 is at 6.838059 -0.889842 -0.342770 ESP Fit Center 3298 is at 7.061068 -0.534925 -0.342770 ESP Fit Center 3299 is at 7.199509 -0.139283 -0.342770 ESP Fit Center 3300 is at 7.104439 0.277245 -0.748587 ESP Fit Center 3301 is at 7.054172 0.691228 -0.748587 ESP Fit Center 3302 is at 6.906294 1.081151 -0.748587 ESP Fit Center 3303 is at 6.669398 1.424354 -0.748587 ESP Fit Center 3304 is at 6.357251 -1.146402 -0.748587 ESP Fit Center 3305 is at 6.669398 -0.869865 -0.748587 ESP Fit Center 3306 is at 6.906294 -0.526661 -0.748587 ESP Fit Center 3307 is at 7.054172 -0.136738 -0.748587 ESP Fit Center 3308 is at 6.875695 0.277245 -1.112631 ESP Fit Center 3309 is at 6.814889 0.700158 -1.112631 ESP Fit Center 3310 is at 6.637398 1.088810 -1.112631 ESP Fit Center 3311 is at 6.357601 1.411713 -1.112631 ESP Fit Center 3312 is at 6.357601 -0.857223 -1.112631 ESP Fit Center 3313 is at 6.637398 -0.534320 -1.112631 ESP Fit Center 3314 is at 6.814889 -0.145668 -1.112631 ESP Fit Center 3315 is at 6.571679 0.277245 -1.416647 ESP Fit Center 3316 is at 6.499485 0.686677 -1.416647 ESP Fit Center 3317 is at 6.291611 1.046726 -1.416647 ESP Fit Center 3318 is at 5.973129 1.313964 -1.416647 ESP Fit Center 3319 is at 6.291611 -0.492236 -1.416647 ESP Fit Center 3320 is at 6.499485 -0.132188 -1.416647 ESP Fit Center 3321 is at 6.207635 0.277245 -1.645391 ESP Fit Center 3322 is at 6.096027 0.693773 -1.645391 ESP Fit Center 3323 is at 5.791107 0.998693 -1.645391 ESP Fit Center 3324 is at 6.096027 -0.139283 -1.645391 ESP Fit Center 3325 is at 4.731531 -2.454567 1.995834 ESP Fit Center 3326 is at 5.350968 -2.084566 1.853833 ESP Fit Center 3327 is at 4.517911 -2.917622 1.853833 ESP Fit Center 3328 is at 4.934439 -2.806014 1.853833 ESP Fit Center 3329 is at 5.239359 -2.501094 1.853833 ESP Fit Center 3330 is at 5.715011 -2.084566 1.625089 ESP Fit Center 3331 is at 5.642817 -1.675133 1.625089 ESP Fit Center 3332 is at 3.919361 -3.121285 1.625089 ESP Fit Center 3333 is at 4.310037 -3.263479 1.625089 ESP Fit Center 3334 is at 4.725785 -3.263479 1.625089 ESP Fit Center 3335 is at 5.116461 -3.121285 1.625089 ESP Fit Center 3336 is at 5.434943 -2.854047 1.625089 ESP Fit Center 3337 is at 5.642817 -2.493998 1.625089 ESP Fit Center 3338 is at 6.019027 -2.084566 1.321073 ESP Fit Center 3339 is at 5.958222 -1.661652 1.321073 ESP Fit Center 3340 is at 3.894325 -3.450029 1.321073 ESP Fit Center 3341 is at 4.304280 -3.570403 1.321073 ESP Fit Center 3342 is at 4.731542 -3.570403 1.321073 ESP Fit Center 3343 is at 5.141497 -3.450029 1.321073 ESP Fit Center 3344 is at 5.500933 -3.219034 1.321073 ESP Fit Center 3345 is at 5.780731 -2.896130 1.321073 ESP Fit Center 3346 is at 5.958222 -2.507479 1.321073 ESP Fit Center 3347 is at 6.247771 -2.084566 0.957029 ESP Fit Center 3348 is at 6.197505 -1.670583 0.957029 ESP Fit Center 3349 is at 3.904494 -3.702013 0.957029 ESP Fit Center 3350 is at 4.309399 -3.801813 0.957029 ESP Fit Center 3351 is at 4.726423 -3.801813 0.957029 ESP Fit Center 3352 is at 5.131328 -3.702013 0.957029 ESP Fit Center 3353 is at 5.500584 -3.508213 0.957029 ESP Fit Center 3354 is at 5.812730 -3.231675 0.957029 ESP Fit Center 3355 is at 6.049626 -2.888472 0.957029 ESP Fit Center 3356 is at 6.197505 -2.498548 0.957029 ESP Fit Center 3357 is at 6.389773 -2.084566 0.551213 ESP Fit Center 3358 is at 6.342841 -1.668037 0.551213 ESP Fit Center 3359 is at 3.705741 -3.771055 0.551213 ESP Fit Center 3360 is at 4.101383 -3.909496 0.551213 ESP Fit Center 3361 is at 4.517911 -3.956427 0.551213 ESP Fit Center 3362 is at 4.934439 -3.909496 0.551213 ESP Fit Center 3363 is at 5.330081 -3.771055 0.551213 ESP Fit Center 3364 is at 5.684998 -3.548046 0.551213 ESP Fit Center 3365 is at 5.981391 -3.251652 0.551213 ESP Fit Center 3366 is at 6.204400 -2.896736 0.551213 ESP Fit Center 3367 is at 6.342841 -2.501094 0.551213 ESP Fit Center 3368 is at 6.437911 -2.084566 0.123972 ESP Fit Center 3369 is at 6.393022 -1.671822 0.123972 ESP Fit Center 3370 is at 3.807246 -3.868201 0.123972 ESP Fit Center 3371 is at 4.207290 -3.979273 0.123972 ESP Fit Center 3372 is at 4.621858 -4.001750 0.123972 ESP Fit Center 3373 is at 5.031565 -3.934582 0.123972 ESP Fit Center 3374 is at 5.417255 -3.780909 0.123972 ESP Fit Center 3375 is at 5.760893 -3.547917 0.123972 ESP Fit Center 3376 is at 6.046410 -3.246500 0.123972 ESP Fit Center 3377 is at 6.260456 -2.890753 0.123972 ESP Fit Center 3378 is at 6.393022 -2.497309 0.123972 ESP Fit Center 3379 is at 6.389773 -2.084566 -0.303268 ESP Fit Center 3380 is at 6.342841 -1.668037 -0.303268 ESP Fit Center 3381 is at 3.705741 -3.771055 -0.303268 ESP Fit Center 3382 is at 4.101383 -3.909496 -0.303268 ESP Fit Center 3383 is at 4.517911 -3.956427 -0.303268 ESP Fit Center 3384 is at 4.934439 -3.909496 -0.303268 ESP Fit Center 3385 is at 5.330081 -3.771055 -0.303268 ESP Fit Center 3386 is at 5.684998 -3.548046 -0.303268 ESP Fit Center 3387 is at 5.981391 -3.251652 -0.303268 ESP Fit Center 3388 is at 6.204400 -2.896736 -0.303268 ESP Fit Center 3389 is at 6.342841 -2.501094 -0.303268 ESP Fit Center 3390 is at 6.247771 -2.084566 -0.709084 ESP Fit Center 3391 is at 6.197505 -1.670583 -0.709084 ESP Fit Center 3392 is at 3.904494 -3.702013 -0.709084 ESP Fit Center 3393 is at 4.309399 -3.801813 -0.709084 ESP Fit Center 3394 is at 4.726423 -3.801813 -0.709084 ESP Fit Center 3395 is at 5.131328 -3.702013 -0.709084 ESP Fit Center 3396 is at 5.500584 -3.508213 -0.709084 ESP Fit Center 3397 is at 5.812730 -3.231675 -0.709084 ESP Fit Center 3398 is at 6.049626 -2.888472 -0.709084 ESP Fit Center 3399 is at 6.197505 -2.498548 -0.709084 ESP Fit Center 3400 is at 6.019027 -2.084566 -1.073128 ESP Fit Center 3401 is at 5.958222 -1.661652 -1.073128 ESP Fit Center 3402 is at 3.894325 -3.450029 -1.073128 ESP Fit Center 3403 is at 4.304280 -3.570403 -1.073128 ESP Fit Center 3404 is at 4.731542 -3.570403 -1.073128 ESP Fit Center 3405 is at 5.141497 -3.450029 -1.073128 ESP Fit Center 3406 is at 5.500933 -3.219034 -1.073128 ESP Fit Center 3407 is at 5.780731 -2.896130 -1.073128 ESP Fit Center 3408 is at 5.958222 -2.507479 -1.073128 ESP Fit Center 3409 is at 5.715011 -2.084566 -1.377144 ESP Fit Center 3410 is at 4.310037 -3.263479 -1.377144 ESP Fit Center 3411 is at 4.725785 -3.263479 -1.377144 ESP Fit Center 3412 is at 5.116461 -3.121285 -1.377144 ESP Fit Center 3413 is at 5.434943 -2.854047 -1.377144 ESP Fit Center 3414 is at 5.642817 -2.493998 -1.377144 ESP Fit Center 3415 is at 5.350968 -2.084566 -1.605888 ESP Fit Center 3416 is at 4.517911 -2.917622 -1.605888 ESP Fit Center 3417 is at 4.934439 -2.806014 -1.605888 ESP Fit Center 3418 is at 5.239359 -2.501094 -1.605888 ESP Fit Center 3419 is at 1.764113 -3.209949 1.801202 ESP Fit Center 3420 is at 2.180642 -3.321557 1.801202 ESP Fit Center 3421 is at 2.597170 -3.209949 1.801202 ESP Fit Center 3422 is at 1.972767 -3.667414 1.572459 ESP Fit Center 3423 is at 2.388516 -3.667414 1.572459 ESP Fit Center 3424 is at 2.779192 -3.525220 1.572459 ESP Fit Center 3425 is at 1.967010 -3.974338 1.268443 ESP Fit Center 3426 is at 2.394273 -3.974338 1.268443 ESP Fit Center 3427 is at 2.804228 -3.853964 1.268443 ESP Fit Center 3428 is at 3.163664 -3.622969 1.268443 ESP Fit Center 3429 is at 1.972130 -4.205748 0.904399 ESP Fit Center 3430 is at 2.389153 -4.205748 0.904399 ESP Fit Center 3431 is at 2.794058 -4.105948 0.904399 ESP Fit Center 3432 is at 3.163314 -3.912148 0.904399 ESP Fit Center 3433 is at 3.475461 -3.635610 0.904399 ESP Fit Center 3434 is at 2.180642 -4.360362 0.498582 ESP Fit Center 3435 is at 2.597170 -4.313431 0.498582 ESP Fit Center 3436 is at 2.992812 -4.174990 0.498582 ESP Fit Center 3437 is at 3.347728 -3.951981 0.498582 ESP Fit Center 3438 is at 2.284588 -4.405685 0.071342 ESP Fit Center 3439 is at 2.694296 -4.338517 0.071342 ESP Fit Center 3440 is at 3.079986 -4.184844 0.071342 ESP Fit Center 3441 is at 3.423623 -3.951852 0.071342 ESP Fit Center 3442 is at 2.180642 -4.360362 -0.355898 ESP Fit Center 3443 is at 2.597170 -4.313431 -0.355898 ESP Fit Center 3444 is at 2.992812 -4.174990 -0.355898 ESP Fit Center 3445 is at 3.347728 -3.951981 -0.355898 ESP Fit Center 3446 is at 1.972130 -4.205748 -0.761715 ESP Fit Center 3447 is at 2.389153 -4.205748 -0.761715 ESP Fit Center 3448 is at 2.794058 -4.105948 -0.761715 ESP Fit Center 3449 is at 3.163314 -3.912148 -0.761715 ESP Fit Center 3450 is at 3.475461 -3.635610 -0.761715 ESP Fit Center 3451 is at 1.967010 -3.974338 -1.125758 ESP Fit Center 3452 is at 2.394273 -3.974338 -1.125758 ESP Fit Center 3453 is at 2.804228 -3.853964 -1.125758 ESP Fit Center 3454 is at 3.163664 -3.622969 -1.125758 ESP Fit Center 3455 is at 1.972767 -3.667414 -1.429774 ESP Fit Center 3456 is at 2.388516 -3.667414 -1.429774 ESP Fit Center 3457 is at 2.779192 -3.525220 -1.429774 ESP Fit Center 3458 is at 1.764113 -3.209949 -1.658518 ESP Fit Center 3459 is at 2.180642 -3.321557 -1.658518 ESP Fit Center 3460 is at 2.597170 -3.209949 -1.658518 ESP Fit Center 3461 is at 4.062825 2.484676 2.389318 ESP Fit Center 3462 is at 4.479580 2.484676 2.352856 ESP Fit Center 3463 is at 4.271203 2.845597 2.352856 ESP Fit Center 3464 is at 3.854447 2.845597 2.352856 ESP Fit Center 3465 is at 3.646069 2.484676 2.352856 ESP Fit Center 3466 is at 3.854447 2.123756 2.352856 ESP Fit Center 3467 is at 4.271203 2.123756 2.352856 ESP Fit Center 3468 is at 4.883673 2.484676 2.244580 ESP Fit Center 3469 is at 4.773700 2.895101 2.244580 ESP Fit Center 3470 is at 4.473249 3.195552 2.244580 ESP Fit Center 3471 is at 4.062825 3.305525 2.244580 ESP Fit Center 3472 is at 3.652401 3.195552 2.244580 ESP Fit Center 3473 is at 3.351949 2.895101 2.244580 ESP Fit Center 3474 is at 3.241976 2.484676 2.244580 ESP Fit Center 3475 is at 3.351949 2.074252 2.244580 ESP Fit Center 3476 is at 4.473249 1.773801 2.244580 ESP Fit Center 3477 is at 4.773700 2.074252 2.244580 ESP Fit Center 3478 is at 5.262825 2.484676 2.067779 ESP Fit Center 3479 is at 5.190456 2.895101 2.067779 ESP Fit Center 3480 is at 4.982078 3.256022 2.067779 ESP Fit Center 3481 is at 4.662825 3.523907 2.067779 ESP Fit Center 3482 is at 4.271203 3.666446 2.067779 ESP Fit Center 3483 is at 3.854447 3.666446 2.067779 ESP Fit Center 3484 is at 3.462825 3.523907 2.067779 ESP Fit Center 3485 is at 3.143571 3.256022 2.067779 ESP Fit Center 3486 is at 2.935194 2.895101 2.067779 ESP Fit Center 3487 is at 2.862825 2.484676 2.067779 ESP Fit Center 3488 is at 4.982078 1.713331 2.067779 ESP Fit Center 3489 is at 5.190456 2.074252 2.067779 ESP Fit Center 3490 is at 5.380929 3.286234 1.827824 ESP Fit Center 3491 is at 5.115793 3.612130 1.827824 ESP Fit Center 3492 is at 4.772563 3.854408 1.827824 ESP Fit Center 3493 is at 4.376694 3.995100 1.827824 ESP Fit Center 3494 is at 3.957548 4.023770 1.827824 ESP Fit Center 3495 is at 3.546209 3.938293 1.827824 ESP Fit Center 3496 is at 3.173186 3.745008 1.827824 ESP Fit Center 3497 is at 2.866143 3.458250 1.827824 ESP Fit Center 3498 is at 2.647852 3.099286 1.827824 ESP Fit Center 3499 is at 2.534503 2.694739 1.827824 ESP Fit Center 3500 is at 5.380929 1.683119 1.827824 ESP Fit Center 3501 is at 5.548308 2.068464 1.827824 ESP Fit Center 3502 is at 5.160705 3.959385 1.532008 ESP Fit Center 3503 is at 4.791020 4.172823 1.532008 ESP Fit Center 3504 is at 4.382078 4.295252 1.532008 ESP Fit Center 3505 is at 3.955925 4.320073 1.532008 ESP Fit Center 3506 is at 5.162256 4.248550 1.189318 ESP Fit Center 3507 is at 4.784685 4.433758 1.189318 ESP Fit Center 3508 is at 4.377562 4.539169 1.189318 ESP Fit Center 3509 is at 4.999695 4.536135 0.810166 ESP Fit Center 3510 is at 4.594523 4.676366 0.810166 ESP Fit Center 3511 is at 5.182832 4.565998 0.406073 ESP Fit Center 3512 is at 4.793198 4.732535 0.406073 ESP Fit Center 3513 is at 4.883673 4.739939 -0.010682 ESP Fit Center 3514 is at 5.182832 4.565998 -0.427438 ESP Fit Center 3515 is at 4.793198 4.732535 -0.427438 ESP Fit Center 3516 is at 4.999695 4.536135 -0.831531 ESP Fit Center 3517 is at 4.594523 4.676366 -0.831531 ESP Fit Center 3518 is at 5.162256 4.248550 -1.210682 ESP Fit Center 3519 is at 4.784685 4.433758 -1.210682 ESP Fit Center 3520 is at 4.377562 4.539169 -1.210682 ESP Fit Center 3521 is at 5.160705 3.959385 -1.553373 ESP Fit Center 3522 is at 4.791020 4.172823 -1.553373 ESP Fit Center 3523 is at 4.382078 4.295252 -1.553373 ESP Fit Center 3524 is at 5.705774 1.659556 -1.553373 ESP Fit Center 3525 is at 5.605515 2.484676 -1.849189 ESP Fit Center 3526 is at 5.548308 2.900889 -1.849189 ESP Fit Center 3527 is at 5.380929 3.286234 -1.849189 ESP Fit Center 3528 is at 5.115793 3.612130 -1.849189 ESP Fit Center 3529 is at 4.772563 3.854408 -1.849189 ESP Fit Center 3530 is at 4.376694 3.995100 -1.849189 ESP Fit Center 3531 is at 3.957548 4.023770 -1.849189 ESP Fit Center 3532 is at 2.647852 3.099286 -1.849189 ESP Fit Center 3533 is at 2.534503 2.694739 -1.849189 ESP Fit Center 3534 is at 5.115793 1.357223 -1.849189 ESP Fit Center 3535 is at 5.380929 1.683119 -1.849189 ESP Fit Center 3536 is at 5.548308 2.068464 -1.849189 ESP Fit Center 3537 is at 5.262825 2.484676 -2.089143 ESP Fit Center 3538 is at 5.190456 2.895101 -2.089143 ESP Fit Center 3539 is at 4.982078 3.256022 -2.089143 ESP Fit Center 3540 is at 4.662825 3.523907 -2.089143 ESP Fit Center 3541 is at 4.271203 3.666446 -2.089143 ESP Fit Center 3542 is at 3.854447 3.666446 -2.089143 ESP Fit Center 3543 is at 3.462825 3.523907 -2.089143 ESP Fit Center 3544 is at 3.143571 3.256022 -2.089143 ESP Fit Center 3545 is at 2.935194 2.895101 -2.089143 ESP Fit Center 3546 is at 2.862825 2.484676 -2.089143 ESP Fit Center 3547 is at 2.935194 2.074252 -2.089143 ESP Fit Center 3548 is at 4.662825 1.445446 -2.089143 ESP Fit Center 3549 is at 4.982078 1.713331 -2.089143 ESP Fit Center 3550 is at 5.190456 2.074252 -2.089143 ESP Fit Center 3551 is at 4.883673 2.484676 -2.265945 ESP Fit Center 3552 is at 4.773700 2.895101 -2.265945 ESP Fit Center 3553 is at 4.473249 3.195552 -2.265945 ESP Fit Center 3554 is at 4.062825 3.305525 -2.265945 ESP Fit Center 3555 is at 3.652401 3.195552 -2.265945 ESP Fit Center 3556 is at 3.351949 2.895101 -2.265945 ESP Fit Center 3557 is at 3.241976 2.484676 -2.265945 ESP Fit Center 3558 is at 3.351949 2.074252 -2.265945 ESP Fit Center 3559 is at 4.062825 1.663828 -2.265945 ESP Fit Center 3560 is at 4.473249 1.773801 -2.265945 ESP Fit Center 3561 is at 4.773700 2.074252 -2.265945 ESP Fit Center 3562 is at 4.479580 2.484676 -2.374221 ESP Fit Center 3563 is at 4.271203 2.845597 -2.374221 ESP Fit Center 3564 is at 3.854447 2.845597 -2.374221 ESP Fit Center 3565 is at 3.646069 2.484676 -2.374221 ESP Fit Center 3566 is at 3.854447 2.123756 -2.374221 ESP Fit Center 3567 is at 4.271203 2.123756 -2.374221 ESP Fit Center 3568 is at 4.062825 2.484676 -2.410682 ESP Fit Center 3569 is at 3.391921 4.150308 1.678828 ESP Fit Center 3570 is at 2.975392 4.038700 1.678828 ESP Fit Center 3571 is at 2.670472 3.733780 1.678828 ESP Fit Center 3572 is at 2.558864 3.317251 1.678828 ESP Fit Center 3573 is at 3.599795 4.496165 1.450084 ESP Fit Center 3574 is at 3.184046 4.496165 1.450084 ESP Fit Center 3575 is at 2.793371 4.353971 1.450084 ESP Fit Center 3576 is at 2.474889 4.086733 1.450084 ESP Fit Center 3577 is at 2.267014 3.726684 1.450084 ESP Fit Center 3578 is at 2.194820 3.317251 1.450084 ESP Fit Center 3579 is at 4.015507 4.682715 1.146068 ESP Fit Center 3580 is at 3.605552 4.803088 1.146068 ESP Fit Center 3581 is at 3.178290 4.803088 1.146068 ESP Fit Center 3582 is at 2.768334 4.682715 1.146068 ESP Fit Center 3583 is at 2.408899 4.451719 1.146068 ESP Fit Center 3584 is at 2.129101 4.128816 1.146068 ESP Fit Center 3585 is at 1.951610 3.740165 1.146068 ESP Fit Center 3586 is at 1.890804 3.317251 1.146068 ESP Fit Center 3587 is at 4.374593 4.740898 0.782025 ESP Fit Center 3588 is at 4.005338 4.934699 0.782025 ESP Fit Center 3589 is at 3.600432 5.034499 0.782025 ESP Fit Center 3590 is at 3.183409 5.034499 0.782025 ESP Fit Center 3591 is at 2.778504 4.934699 0.782025 ESP Fit Center 3592 is at 2.409248 4.740898 0.782025 ESP Fit Center 3593 is at 2.097102 4.464361 0.782025 ESP Fit Center 3594 is at 1.860206 4.121157 0.782025 ESP Fit Center 3595 is at 1.712327 3.731234 0.782025 ESP Fit Center 3596 is at 4.204091 5.003740 0.376208 ESP Fit Center 3597 is at 3.808449 5.142181 0.376208 ESP Fit Center 3598 is at 3.391921 5.189113 0.376208 ESP Fit Center 3599 is at 2.975392 5.142181 0.376208 ESP Fit Center 3600 is at 2.579750 5.003740 0.376208 ESP Fit Center 3601 is at 2.224834 4.780732 0.376208 ESP Fit Center 3602 is at 1.928440 4.484338 0.376208 ESP Fit Center 3603 is at 1.705432 4.129422 0.376208 ESP Fit Center 3604 is at 1.566991 3.733780 0.376208 ESP Fit Center 3605 is at 4.291265 5.013594 -0.051032 ESP Fit Center 3606 is at 3.905575 5.167267 -0.051032 ESP Fit Center 3607 is at 3.495867 5.234435 -0.051032 ESP Fit Center 3608 is at 3.081299 5.211958 -0.051032 ESP Fit Center 3609 is at 2.681256 5.100886 -0.051032 ESP Fit Center 3610 is at 2.314442 4.906414 -0.051032 ESP Fit Center 3611 is at 1.998009 4.637634 -0.051032 ESP Fit Center 3612 is at 1.746755 4.307115 -0.051032 ESP Fit Center 3613 is at 1.572427 3.930310 -0.051032 ESP Fit Center 3614 is at 4.204091 5.003740 -0.478272 ESP Fit Center 3615 is at 3.808449 5.142181 -0.478272 ESP Fit Center 3616 is at 3.391921 5.189113 -0.478272 ESP Fit Center 3617 is at 2.975392 5.142181 -0.478272 ESP Fit Center 3618 is at 2.579750 5.003740 -0.478272 ESP Fit Center 3619 is at 2.224834 4.780732 -0.478272 ESP Fit Center 3620 is at 1.928440 4.484338 -0.478272 ESP Fit Center 3621 is at 1.705432 4.129422 -0.478272 ESP Fit Center 3622 is at 1.566991 3.733780 -0.478272 ESP Fit Center 3623 is at 4.374593 4.740898 -0.884089 ESP Fit Center 3624 is at 4.005338 4.934699 -0.884089 ESP Fit Center 3625 is at 3.600432 5.034499 -0.884089 ESP Fit Center 3626 is at 3.183409 5.034499 -0.884089 ESP Fit Center 3627 is at 2.778504 4.934699 -0.884089 ESP Fit Center 3628 is at 2.409248 4.740898 -0.884089 ESP Fit Center 3629 is at 2.097102 4.464361 -0.884089 ESP Fit Center 3630 is at 1.860206 4.121157 -0.884089 ESP Fit Center 3631 is at 1.712327 3.731234 -0.884089 ESP Fit Center 3632 is at 4.015507 4.682715 -1.248133 ESP Fit Center 3633 is at 3.605552 4.803088 -1.248133 ESP Fit Center 3634 is at 3.178290 4.803088 -1.248133 ESP Fit Center 3635 is at 2.768334 4.682715 -1.248133 ESP Fit Center 3636 is at 2.408899 4.451719 -1.248133 ESP Fit Center 3637 is at 2.129101 4.128816 -1.248133 ESP Fit Center 3638 is at 1.951610 3.740165 -1.248133 ESP Fit Center 3639 is at 1.890804 3.317251 -1.248133 ESP Fit Center 3640 is at 3.990471 4.353971 -1.552149 ESP Fit Center 3641 is at 3.599795 4.496165 -1.552149 ESP Fit Center 3642 is at 3.184046 4.496165 -1.552149 ESP Fit Center 3643 is at 2.793371 4.353971 -1.552149 ESP Fit Center 3644 is at 2.474889 4.086733 -1.552149 ESP Fit Center 3645 is at 2.267014 3.726684 -1.552149 ESP Fit Center 3646 is at 2.194820 3.317251 -1.552149 ESP Fit Center 3647 is at 2.267014 2.907819 -1.552149 ESP Fit Center 3648 is at 3.391921 4.150308 -1.780892 ESP Fit Center 3649 is at 2.975392 4.038700 -1.780892 ESP Fit Center 3650 is at 2.670472 3.733780 -1.780892 ESP Fit Center 3651 is at 2.558864 3.317251 -1.780892 ESP Fit Center 3652 is at 3.178301 3.687252 -1.922894 ESP Fit Center 3653 is at 5.547743 2.650185 1.885544 ESP Fit Center 3654 is at 5.953559 2.650185 1.743542 ESP Fit Center 3655 is at 5.841951 3.066714 1.743542 ESP Fit Center 3656 is at 5.537031 3.371634 1.743542 ESP Fit Center 3657 is at 5.841951 2.233657 1.743542 ESP Fit Center 3658 is at 6.317603 2.650185 1.514799 ESP Fit Center 3659 is at 6.245409 3.059618 1.514799 ESP Fit Center 3660 is at 6.037535 3.419666 1.514799 ESP Fit Center 3661 is at 5.719053 3.686905 1.514799 ESP Fit Center 3662 is at 5.719053 1.613466 1.514799 ESP Fit Center 3663 is at 6.037535 1.880704 1.514799 ESP Fit Center 3664 is at 6.245409 2.240753 1.514799 ESP Fit Center 3665 is at 6.621619 2.650185 1.210783 ESP Fit Center 3666 is at 6.560813 3.073099 1.210783 ESP Fit Center 3667 is at 6.383322 3.461750 1.210783 ESP Fit Center 3668 is at 6.103525 3.784653 1.210783 ESP Fit Center 3669 is at 5.744089 4.015649 1.210783 ESP Fit Center 3670 is at 5.334134 4.136022 1.210783 ESP Fit Center 3671 is at 6.383322 1.838620 1.210783 ESP Fit Center 3672 is at 6.560813 2.227272 1.210783 ESP Fit Center 3673 is at 6.850363 2.650185 0.846739 ESP Fit Center 3674 is at 6.800096 3.064168 0.846739 ESP Fit Center 3675 is at 6.652218 3.454091 0.846739 ESP Fit Center 3676 is at 6.415322 3.797295 0.846739 ESP Fit Center 3677 is at 6.103175 4.073832 0.846739 ESP Fit Center 3678 is at 5.733919 4.267633 0.846739 ESP Fit Center 3679 is at 5.329014 4.367433 0.846739 ESP Fit Center 3680 is at 6.652218 1.846279 0.846739 ESP Fit Center 3681 is at 6.800096 2.236203 0.846739 ESP Fit Center 3682 is at 6.992364 2.650185 0.440922 ESP Fit Center 3683 is at 6.945433 3.066714 0.440922 ESP Fit Center 3684 is at 6.806992 3.462355 0.440922 ESP Fit Center 3685 is at 6.583983 3.817272 0.440922 ESP Fit Center 3686 is at 6.287589 4.113665 0.440922 ESP Fit Center 3687 is at 5.932673 4.336674 0.440922 ESP Fit Center 3688 is at 5.537031 4.475115 0.440922 ESP Fit Center 3689 is at 6.806992 1.838015 0.440922 ESP Fit Center 3690 is at 6.945433 2.233657 0.440922 ESP Fit Center 3691 is at 7.040503 2.650185 0.013682 ESP Fit Center 3692 is at 6.995614 3.062928 0.013682 ESP Fit Center 3693 is at 6.863047 3.456372 0.013682 ESP Fit Center 3694 is at 6.649001 3.812120 0.013682 ESP Fit Center 3695 is at 6.363484 4.113536 0.013682 ESP Fit Center 3696 is at 6.019847 4.346528 0.013682 ESP Fit Center 3697 is at 5.634157 4.500201 0.013682 ESP Fit Center 3698 is at 6.863047 1.843998 0.013682 ESP Fit Center 3699 is at 6.995614 2.237442 0.013682 ESP Fit Center 3700 is at 6.992364 2.650185 -0.413558 ESP Fit Center 3701 is at 6.945433 3.066714 -0.413558 ESP Fit Center 3702 is at 6.806992 3.462355 -0.413558 ESP Fit Center 3703 is at 6.583983 3.817272 -0.413558 ESP Fit Center 3704 is at 6.287589 4.113665 -0.413558 ESP Fit Center 3705 is at 5.932673 4.336674 -0.413558 ESP Fit Center 3706 is at 5.537031 4.475115 -0.413558 ESP Fit Center 3707 is at 6.806992 1.838015 -0.413558 ESP Fit Center 3708 is at 6.945433 2.233657 -0.413558 ESP Fit Center 3709 is at 6.850363 2.650185 -0.819375 ESP Fit Center 3710 is at 6.800096 3.064168 -0.819375 ESP Fit Center 3711 is at 6.652218 3.454091 -0.819375 ESP Fit Center 3712 is at 6.415322 3.797295 -0.819375 ESP Fit Center 3713 is at 6.103175 4.073832 -0.819375 ESP Fit Center 3714 is at 5.733919 4.267633 -0.819375 ESP Fit Center 3715 is at 5.329014 4.367433 -0.819375 ESP Fit Center 3716 is at 6.652218 1.846279 -0.819375 ESP Fit Center 3717 is at 6.800096 2.236203 -0.819375 ESP Fit Center 3718 is at 6.621619 2.650185 -1.183418 ESP Fit Center 3719 is at 6.560813 3.073099 -1.183418 ESP Fit Center 3720 is at 6.383322 3.461750 -1.183418 ESP Fit Center 3721 is at 6.103525 3.784653 -1.183418 ESP Fit Center 3722 is at 5.744089 4.015649 -1.183418 ESP Fit Center 3723 is at 6.383322 1.838620 -1.183418 ESP Fit Center 3724 is at 6.560813 2.227272 -1.183418 ESP Fit Center 3725 is at 6.317603 2.650185 -1.487434 ESP Fit Center 3726 is at 6.245409 3.059618 -1.487434 ESP Fit Center 3727 is at 6.037535 3.419666 -1.487434 ESP Fit Center 3728 is at 5.719053 3.686905 -1.487434 ESP Fit Center 3729 is at 6.037535 1.880704 -1.487434 ESP Fit Center 3730 is at 6.245409 2.240753 -1.487434 ESP Fit Center 3731 is at 5.953559 2.650185 -1.716178 ESP Fit Center 3732 is at 5.841951 3.066714 -1.716178 ESP Fit Center 3733 is at 5.537031 3.371634 -1.716178 ESP Fit Center 3734 is at 5.841951 2.233657 -1.716178 ESP Fit Center 3735 is at -5.169472 3.003375 -0.595002 ESP Fit Center 3736 is at -3.846364 1.435893 -2.740481 ESP Fit Center 3737 is at -3.429192 0.713329 -2.740481 ESP Fit Center 3738 is at -3.012019 0.601547 -2.740481 ESP Fit Center 3739 is at -3.231814 1.951295 3.958118 ESP Fit Center 3740 is at -2.809441 1.951295 3.924876 ESP Fit Center 3741 is at -3.020628 2.317081 3.924876 ESP Fit Center 3742 is at -3.443001 2.317081 3.924876 ESP Fit Center 3743 is at -3.654187 1.951295 3.924876 ESP Fit Center 3744 is at -3.020628 1.585510 3.924876 ESP Fit Center 3745 is at -2.814641 2.673860 3.825970 ESP Fit Center 3746 is at -3.231814 2.785641 3.825970 ESP Fit Center 3747 is at -3.648987 2.673860 3.825970 ESP Fit Center 3748 is at -3.954379 2.368468 3.825970 ESP Fit Center 3749 is at -2.509249 1.534122 3.825970 ESP Fit Center 3750 is at -3.018961 3.158447 3.663835 ESP Fit Center 3751 is at -3.444668 3.158447 3.663835 ESP Fit Center 3752 is at -3.844701 3.012847 3.663835 ESP Fit Center 3753 is at -4.170812 2.739208 3.663835 ESP Fit Center 3754 is at -4.383665 2.370535 3.663835 ESP Fit Center 3755 is at -2.292817 1.163383 3.663835 ESP Fit Center 3756 is at -2.821063 3.484239 3.442464 ESP Fit Center 3757 is at -3.231814 3.538316 3.442464 ESP Fit Center 3758 is at -3.642565 3.484239 3.442464 ESP Fit Center 3759 is at -4.025324 3.325695 3.442464 ESP Fit Center 3760 is at -4.354007 3.073488 3.442464 ESP Fit Center 3761 is at -4.606214 2.744805 3.442464 ESP Fit Center 3762 is at -4.764758 2.362046 3.442464 ESP Fit Center 3763 is at -2.109621 0.829103 3.442464 ESP Fit Center 3764 is at -2.806980 3.812616 3.167306 ESP Fit Center 3765 is at -3.231814 3.860484 3.167306 ESP Fit Center 3766 is at -3.656648 3.812616 3.167306 ESP Fit Center 3767 is at -4.951933 2.779661 3.167306 ESP Fit Center 3768 is at -5.093135 2.376130 3.167306 ESP Fit Center 3769 is at -2.041455 0.458632 3.167306 ESP Fit Center 3770 is at -2.716835 4.074068 2.845138 ESP Fit Center 3771 is at -3.127879 4.133167 2.845138 ESP Fit Center 3772 is at -5.327679 2.566697 2.845138 ESP Fit Center 3773 is at -5.406269 2.158931 2.845138 ESP Fit Center 3774 is at -1.964769 0.171980 2.845138 ESP Fit Center 3775 is at -1.650929 0.443924 2.845138 ESP Fit Center 3776 is at -2.814066 4.320465 2.483892 ESP Fit Center 3777 is at -5.600983 2.369044 2.483892 ESP Fit Center 3778 is at -5.637532 1.951295 2.483892 ESP Fit Center 3779 is at -2.601444 4.440572 2.092464 ESP Fit Center 3780 is at -5.799667 1.951295 2.092464 ESP Fit Center 3781 is at -2.407740 4.487533 1.680491 ESP Fit Center 3782 is at -5.898573 1.951295 1.680491 ESP Fit Center 3783 is at -5.865740 1.534122 1.680491 ESP Fit Center 3784 is at -1.941971 4.323278 1.258118 ESP Fit Center 3785 is at -2.319169 4.492373 1.258118 ESP Fit Center 3786 is at -5.923892 1.744612 1.258118 ESP Fit Center 3787 is at -5.860792 1.336091 1.258118 ESP Fit Center 3788 is at -2.021131 4.327395 0.835745 ESP Fit Center 3789 is at -2.407740 4.487533 0.835745 ESP Fit Center 3790 is at -5.898573 1.951295 0.835745 ESP Fit Center 3791 is at -5.865740 1.534122 0.835745 ESP Fit Center 3792 is at -5.768052 1.127222 0.835745 ESP Fit Center 3793 is at -5.607913 0.740612 0.835745 ESP Fit Center 3794 is at -5.799667 1.951295 0.423772 ESP Fit Center 3795 is at -1.292812 3.963949 0.774248 ESP Fit Center 3796 is at -1.665617 4.179188 0.774248 ESP Fit Center 3797 is at -0.668427 3.681974 0.445808 ESP Fit Center 3798 is at -0.946473 4.005859 0.445808 ESP Fit Center 3799 is at -1.284025 4.267143 0.445808 ESP Fit Center 3800 is at -1.667263 4.455130 0.445808 ESP Fit Center 3801 is at -0.437871 3.691666 0.079771 ESP Fit Center 3802 is at -0.694512 4.031513 0.079771 ESP Fit Center 3803 is at -1.009230 4.318416 0.079771 ESP Fit Center 3804 is at -1.371307 4.542605 0.079771 ESP Fit Center 3805 is at -0.284355 3.698237 -0.313878 ESP Fit Center 3806 is at -0.528598 4.047051 -0.313878 ESP Fit Center 3807 is at -0.829700 4.348154 -0.313878 ESP Fit Center 3808 is at -1.178515 4.592396 -0.313878 ESP Fit Center 3809 is at -1.564442 4.772357 -0.313878 ESP Fit Center 3810 is at -0.207477 3.701586 -0.724402 ESP Fit Center 3811 is at -0.446005 4.054500 -0.724402 ESP Fit Center 3812 is at -0.740745 4.362026 -0.724402 ESP Fit Center 3813 is at -1.083217 4.615317 -0.724402 ESP Fit Center 3814 is at -1.463570 4.807087 -0.724402 ESP Fit Center 3815 is at -0.207477 3.701586 -1.140602 ESP Fit Center 3816 is at -0.446005 4.054500 -1.140602 ESP Fit Center 3817 is at -0.740745 4.362026 -1.140602 ESP Fit Center 3818 is at -1.083217 4.615317 -1.140602 ESP Fit Center 3819 is at -1.463570 4.807087 -1.140602 ESP Fit Center 3820 is at -0.104394 3.312310 -1.551125 ESP Fit Center 3821 is at -0.284355 3.698237 -1.551125 ESP Fit Center 3822 is at -0.528598 4.047051 -1.551125 ESP Fit Center 3823 is at -0.829700 4.348154 -1.551125 ESP Fit Center 3824 is at 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3.308877 -2.639251 ESP Fit Center 3843 is at -0.979694 3.668536 -2.639251 ESP Fit Center 3844 is at -1.292812 3.963949 -2.639251 ESP Fit Center 3845 is at -1.665617 4.179188 -2.639251 ESP Fit Center 3846 is at -2.078011 4.302650 -2.639251 ESP Fit Center 3847 is at -4.241447 2.692032 -2.639251 ESP Fit Center 3848 is at -4.241447 2.261554 -2.639251 ESP Fit Center 3849 is at -0.743142 1.644708 -2.639251 ESP Fit Center 3850 is at -0.595910 2.049225 -2.639251 ESP Fit Center 3851 is at -0.852143 2.476793 -2.921136 ESP Fit Center 3852 is at -0.909540 2.894388 -2.921136 ESP Fit Center 3853 is at -1.077475 3.281013 -2.921136 ESP Fit Center 3854 is at -1.343492 3.607992 -2.921136 ESP Fit Center 3855 is at -1.687863 3.851076 -2.921136 ESP Fit Center 3856 is at -2.085046 3.992235 -2.921136 ESP Fit Center 3857 is at -2.505586 4.021000 -2.921136 ESP Fit Center 3858 is at -3.933358 2.687554 -2.921136 ESP Fit Center 3859 is at -3.933358 2.266032 -2.921136 ESP Fit Center 3860 is at -3.819633 1.860141 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Center 3897 is at -2.399959 1.658550 -3.315961 ESP Fit Center 3898 is at -1.990838 1.768174 -3.315961 ESP Fit Center 3899 is at -1.691340 2.067671 -3.315961 ESP Fit Center 3900 is at -1.985181 2.476793 -3.418132 ESP Fit Center 3901 is at -2.192570 2.836001 -3.418132 ESP Fit Center 3902 is at -2.607348 2.836001 -3.418132 ESP Fit Center 3903 is at -2.814737 2.476793 -3.418132 ESP Fit Center 3904 is at -2.607348 2.117584 -3.418132 ESP Fit Center 3905 is at -2.192570 2.117584 -3.418132 ESP Fit Center 3906 is at -2.399959 2.476793 -3.452502 ESP Fit Center 3907 is at 0.147370 -2.962098 2.549547 ESP Fit Center 3908 is at 0.562148 -2.962098 2.515177 ESP Fit Center 3909 is at 0.354759 -2.602890 2.515177 ESP Fit Center 3910 is at -0.267408 -2.962098 2.515177 ESP Fit Center 3911 is at -0.060019 -3.321307 2.515177 ESP Fit Center 3912 is at 0.354759 -3.321307 2.515177 ESP Fit Center 3913 is at 0.965613 -2.962098 2.413006 ESP Fit Center 3914 is at 0.855989 -2.552977 2.413006 ESP Fit Center 3915 is 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Fit Center 3952 is at 0.466831 -5.047430 1.407856 ESP Fit Center 3953 is at 0.880066 -4.940436 1.407856 ESP Fit Center 3954 is at 1.263304 -4.752449 1.407856 ESP Fit Center 3955 is at 1.600856 -4.491164 1.407856 ESP Fit Center 3956 is at 1.878901 -4.167280 1.407856 ESP Fit Center 3957 is at -1.243359 -4.803722 1.041819 ESP Fit Center 3958 is at -0.881282 -5.027910 1.041819 ESP Fit Center 3959 is at -0.484175 -5.181750 1.041819 ESP Fit Center 3960 is at -0.065562 -5.260003 1.041819 ESP Fit Center 3961 is at 0.360302 -5.260003 1.041819 ESP Fit Center 3962 is at 0.778915 -5.181750 1.041819 ESP Fit Center 3963 is at 1.176022 -5.027910 1.041819 ESP Fit Center 3964 is at 1.538099 -4.803722 1.041819 ESP Fit Center 3965 is at 1.852817 -4.516819 1.041819 ESP Fit Center 3966 is at -1.074074 -5.077702 0.648170 ESP Fit Center 3967 is at -0.688147 -5.257663 0.648170 ESP Fit Center 3968 is at -0.276833 -5.367874 0.648170 ESP Fit Center 3969 is at 0.147370 -5.404987 0.648170 ESP Fit Center 3970 is at 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Center 4403 is at -0.349210 1.198182 -2.655838 ESP Fit Center 4404 is at -0.766383 1.309963 -2.655838 ESP Fit Center 4405 is at -1.183556 -0.246948 -2.655838 ESP Fit Center 4406 is at -0.766383 -0.358729 -2.655838 ESP Fit Center 4407 is at -0.344010 0.475617 -2.754744 ESP Fit Center 4408 is at -0.555197 0.841403 -2.754744 ESP Fit Center 4409 is at -0.977570 0.841403 -2.754744 ESP Fit Center 4410 is at -1.188756 0.475617 -2.754744 ESP Fit Center 4411 is at -0.977570 0.109831 -2.754744 ESP Fit Center 4412 is at -0.555197 0.109831 -2.754744 ESP Fit Center 4413 is at -0.766383 0.475617 -2.787985 ESP Fit Center 4414 is at 0.065937 -0.573767 2.662834 ESP Fit Center 4415 is at 0.488310 -0.573767 2.629592 ESP Fit Center 4416 is at 0.277123 -0.207981 2.629592 ESP Fit Center 4417 is at -0.145250 -0.207981 2.629592 ESP Fit Center 4418 is at -0.356436 -0.573767 2.629592 ESP Fit Center 4419 is at -0.145250 -0.939553 2.629592 ESP Fit Center 4420 is at 0.277123 -0.939553 2.629592 ESP Fit Center 4421 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ESP Fit Center 4476 is at -5.979435 1.154825 -1.429114 ESP Fit Center 4477 is at -5.935827 0.739921 -1.429114 ESP Fit Center 4478 is at -5.806908 0.343150 -1.429114 ESP Fit Center 4479 is at -5.216327 2.461170 -1.802549 ESP Fit Center 4480 is at -5.484370 2.141729 -1.802549 ESP Fit Center 4481 is at -5.671519 1.769085 -1.802549 ESP Fit Center 4482 is at -5.767686 1.363325 -1.802549 ESP Fit Center 4483 is at -5.767686 0.946326 -1.802549 ESP Fit Center 4484 is at -5.671519 0.540566 -1.802549 ESP Fit Center 4485 is at -5.484370 0.167921 -1.802549 ESP Fit Center 4486 is at -4.864648 2.402625 -2.129868 ESP Fit Center 4487 is at -5.168638 2.118718 -2.129868 ESP Fit Center 4488 is at -5.384758 1.763324 -2.129868 ESP Fit Center 4489 is at -5.496980 1.362800 -2.129868 ESP Fit Center 4490 is at -5.496980 0.946851 -2.129868 ESP Fit Center 4491 is at -5.384758 0.546327 -2.129868 ESP Fit Center 4492 is at -5.168638 0.190933 -2.129868 ESP Fit Center 4493 is at -4.583871 2.194083 -2.398492 ESP Fit 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Fit Center 4549 is at -3.387487 -0.334647 3.391036 ESP Fit Center 4550 is at -2.995555 -0.195354 3.391036 ESP Fit Center 4551 is at -2.655738 0.044515 3.391036 ESP Fit Center 4552 is at -2.393237 0.367171 3.391036 ESP Fit Center 4553 is at -5.385899 1.775017 3.063717 ESP Fit Center 4554 is at -5.482066 1.369258 3.063717 ESP Fit Center 4555 is at -5.482066 0.952258 3.063717 ESP Fit Center 4556 is at -5.385899 0.546499 3.063717 ESP Fit Center 4557 is at -5.198750 0.173854 3.063717 ESP Fit Center 4558 is at -4.930708 -0.145586 3.063717 ESP Fit Center 4559 is at -4.596223 -0.394601 3.063717 ESP Fit Center 4560 is at -4.213327 -0.559767 3.063717 ESP Fit Center 4561 is at -3.802662 -0.632178 3.063717 ESP Fit Center 4562 is at -3.386368 -0.607931 3.063717 ESP Fit Center 4563 is at -2.986886 -0.488335 3.063717 ESP Fit Center 4564 is at -2.625754 -0.279835 3.063717 ESP Fit Center 4565 is at -2.322439 0.006328 3.063717 ESP Fit Center 4566 is at -5.521288 1.972433 2.690281 ESP Fit Center 4567 is 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4.558967 2.058907 ESP Fit Center 4623 is at -3.273873 4.728654 2.058907 ESP Fit Center 4624 is at -3.681946 4.815392 2.058907 ESP Fit Center 4625 is at -4.099136 4.815392 2.058907 ESP Fit Center 4626 is at -4.507209 4.728654 2.058907 ESP Fit Center 4627 is at -4.888331 4.558967 2.058907 ESP Fit Center 4628 is at -5.225844 4.313749 2.058907 ESP Fit Center 4629 is at -5.504999 4.003717 2.058907 ESP Fit Center 4630 is at -5.713594 3.642420 2.058907 ESP Fit Center 4631 is at -5.842513 3.245649 2.058907 ESP Fit Center 4632 is at -5.886121 2.830745 2.058907 ESP Fit Center 4633 is at -5.842513 2.415840 2.058907 ESP Fit Center 4634 is at -2.713568 4.592210 1.653706 ESP Fit Center 4635 is at -3.079828 4.787980 1.653706 ESP Fit Center 4636 is at -3.477243 4.908534 1.653706 ESP Fit Center 4637 is at -3.890541 4.949241 1.653706 ESP Fit Center 4638 is at -4.303839 4.908534 1.653706 ESP Fit Center 4639 is at -4.701254 4.787980 1.653706 ESP Fit Center 4640 is at -5.067514 4.592210 1.653706 ESP Fit Center 4641 is at -5.388544 4.328748 1.653706 ESP Fit Center 4642 is at -5.652006 4.007718 1.653706 ESP Fit Center 4643 is at -5.847776 3.641458 1.653706 ESP Fit Center 4644 is at -5.968331 3.244043 1.653706 ESP Fit Center 4645 is at -6.009037 2.830745 1.653706 ESP Fit Center 4646 is at -5.968331 2.417446 1.653706 ESP Fit Center 4647 is at -2.637618 4.590229 1.232311 ESP Fit Center 4648 is at -2.993245 4.795550 1.232311 ESP Fit Center 4649 is at -3.381302 4.929858 1.232311 ESP Fit Center 4650 is at -3.787764 4.988298 1.232311 ESP Fit Center 4651 is at -4.197941 4.968759 1.232311 ESP Fit Center 4652 is at -4.597008 4.871946 1.232311 ESP Fit Center 4653 is at -4.970541 4.701359 1.232311 ESP Fit Center 4654 is at -5.305040 4.463164 1.232311 ESP Fit Center 4655 is at -5.588416 4.165968 1.232311 ESP Fit Center 4656 is at -5.810426 3.820514 1.232311 ESP Fit Center 4657 is at -5.963046 3.439287 1.232311 ESP Fit Center 4658 is at -6.040760 3.036066 1.232311 ESP Fit Center 4659 is at -6.040760 2.625424 1.232311 ESP Fit Center 4660 is at -5.963046 2.222202 1.232311 ESP Fit Center 4661 is at -2.713568 4.592210 0.810916 ESP Fit Center 4662 is at -3.079828 4.787980 0.810916 ESP Fit Center 4663 is at -3.477243 4.908534 0.810916 ESP Fit Center 4664 is at -3.890541 4.949241 0.810916 ESP Fit Center 4665 is at -4.303839 4.908534 0.810916 ESP Fit Center 4666 is at -4.701254 4.787980 0.810916 ESP Fit Center 4667 is at -5.067514 4.592210 0.810916 ESP Fit Center 4668 is at -5.388544 4.328748 0.810916 ESP Fit Center 4669 is at -5.652006 4.007718 0.810916 ESP Fit Center 4670 is at -5.847776 3.641458 0.810916 ESP Fit Center 4671 is at -5.968331 3.244043 0.810916 ESP Fit Center 4672 is at -6.009037 2.830745 0.810916 ESP Fit Center 4673 is at -5.968331 2.417446 0.810916 ESP Fit Center 4674 is at -3.681946 4.815392 0.405715 ESP Fit Center 4675 is at -4.099136 4.815392 0.405715 ESP Fit Center 4676 is at -4.507209 4.728654 0.405715 ESP Fit Center 4677 is at -4.888331 4.558967 0.405715 ESP Fit Center 4678 is at -5.225844 4.313749 0.405715 ESP Fit Center 4679 is at -5.504999 4.003717 0.405715 ESP Fit Center 4680 is at -5.713594 3.642420 0.405715 ESP Fit Center 4681 is at -5.842513 3.245649 0.405715 ESP Fit Center 4682 is at -5.886121 2.830745 0.405715 ESP Fit Center 4683 is at -5.842513 2.415840 0.405715 ESP Fit Center 4684 is at -4.788528 4.386104 0.032279 ESP Fit Center 4685 is at -5.123013 4.137089 0.032279 ESP Fit Center 4686 is at -5.391056 3.817649 0.032279 ESP Fit Center 4687 is at -5.578205 3.445004 0.032279 ESP Fit Center 4688 is at -5.674372 3.039244 0.032279 ESP Fit Center 4689 is at -5.674372 2.622245 0.032279 ESP Fit Center 4690 is at -5.075324 3.794637 -0.295040 ESP Fit Center 4691 is at -5.291444 3.439243 -0.295040 ESP Fit Center 4692 is at -5.403666 3.038719 -0.295040 ESP Fit Center 4693 is at -2.675030 -3.713441 1.962318 ESP Fit Center 4694 is at -3.389392 -3.408022 1.762713 ESP Fit Center 4695 is at -3.181009 -3.768953 1.762713 ESP Fit Center 4696 is at 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-4.480592 -0.859858 ESP Fit Center 4751 is at -3.259521 -4.725810 -0.859858 ESP Fit Center 4752 is at -2.878400 -4.895496 -0.859858 ESP Fit Center 4753 is at -2.470326 -4.982235 -0.859858 ESP Fit Center 4754 is at -2.053137 -4.982235 -0.859858 ESP Fit Center 4755 is at -1.645063 -4.895496 -0.859858 ESP Fit Center 4756 is at -3.949395 -3.611847 -1.233293 ESP Fit Center 4757 is at -3.762246 -3.984491 -1.233293 ESP Fit Center 4758 is at -3.494204 -4.303932 -1.233293 ESP Fit Center 4759 is at -3.159719 -4.552947 -1.233293 ESP Fit Center 4760 is at -2.776823 -4.718112 -1.233293 ESP Fit Center 4761 is at -2.366158 -4.790523 -1.233293 ESP Fit Center 4762 is at -1.949864 -4.766277 -1.233293 ESP Fit Center 4763 is at -1.550382 -4.646680 -1.233293 ESP Fit Center 4764 is at -3.662635 -3.606085 -1.560612 ESP Fit Center 4765 is at -3.446515 -3.961480 -1.560612 ESP Fit Center 4766 is at -3.142525 -4.245387 -1.560612 ESP Fit Center 4767 is at -2.773210 -4.436750 -1.560612 ESP Fit Center 4768 is at 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-0.103496 ESP Fit Center 4787 is at 0.024619 3.535758 -0.524891 ESP Fit Center 4788 is at 0.227989 3.355877 -0.930092 ESP Fit Center 4789 is at 0.322670 3.107060 -1.303528 ESP Fit Center 4790 is at 0.314002 2.814080 -1.630847 ESP Fit Center 4791 is at 0.211337 2.497226 -1.899470 ESP Fit Center 4792 is at 0.024619 2.173821 -2.099076 ESP Fit Center 4793 is at 1.591031 -0.360772 2.698492 ESP Fit Center 4794 is at 2.013404 -0.360772 2.665251 ESP Fit Center 4795 is at 1.802218 0.005014 2.665251 ESP Fit Center 4796 is at 1.379845 0.005014 2.665251 ESP Fit Center 4797 is at 1.168658 -0.360772 2.665251 ESP Fit Center 4798 is at 1.379845 -0.726557 2.665251 ESP Fit Center 4799 is at 1.802218 -0.726557 2.665251 ESP Fit Center 4800 is at 2.425377 -0.360772 2.566345 ESP Fit Center 4801 is at 2.313596 0.056401 2.566345 ESP Fit Center 4802 is at 1.173858 0.361793 2.566345 ESP Fit Center 4803 is at 0.868466 0.056401 2.566345 ESP Fit Center 4804 is at 0.756685 -0.360772 2.566345 ESP Fit Center 4805 is 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-0.726557 -2.668266 ESP Fit Center 4824 is at 1.591031 -0.360772 -2.701508 ESP Fit Center 4825 is at -2.265550 2.230500 3.860948 ESP Fit Center 4826 is at -1.844155 2.230500 3.819444 ESP Fit Center 4827 is at -2.054853 2.595439 3.819444 ESP Fit Center 4828 is at -2.476248 2.595439 3.819444 ESP Fit Center 4829 is at -2.054853 1.865561 3.819444 ESP Fit Center 4830 is at -1.438954 2.230500 3.696528 ESP Fit Center 4831 is at -1.549697 2.643798 3.696528 ESP Fit Center 4832 is at -1.852252 2.946353 3.696528 ESP Fit Center 4833 is at -2.265550 3.057096 3.696528 ESP Fit Center 4834 is at -1.852252 1.514646 3.696528 ESP Fit Center 4835 is at -1.549697 1.817202 3.696528 ESP Fit Center 4836 is at -1.065518 2.230500 3.496922 ESP Fit Center 4837 is at -1.137889 2.640935 3.496922 ESP Fit Center 4838 is at -1.346273 3.001865 3.496922 ESP Fit Center 4839 is at -1.665534 3.269758 3.496922 ESP Fit Center 4840 is at -2.057167 3.412300 3.496922 ESP Fit Center 4841 is at -2.473933 3.412300 3.496922 ESP Fit Center 4842 is at -1.665534 1.191242 3.496922 ESP Fit Center 4843 is at -1.346273 1.459134 3.496922 ESP Fit Center 4844 is at -1.137889 1.820065 3.496922 ESP Fit Center 4845 is at -0.738199 2.230500 3.228299 ESP Fit Center 4846 is at -0.794838 2.642574 3.228299 ESP Fit Center 4847 is at -0.960552 3.024087 3.228299 ESP Fit Center 4848 is at -1.223052 3.346743 3.228299 ESP Fit Center 4849 is at -1.562870 3.586612 3.228299 ESP Fit Center 4850 is at -1.954801 3.725904 3.228299 ESP Fit Center 4851 is at -2.369780 3.754290 3.228299 ESP Fit Center 4852 is at -1.562870 0.874388 3.228299 ESP Fit Center 4853 is at -1.223052 1.114257 3.228299 ESP Fit Center 4854 is at -0.960552 1.436913 3.228299 ESP Fit Center 4855 is at -0.794838 1.818425 3.228299 ESP Fit Center 4856 is at -0.469576 2.230500 2.900980 ESP Fit Center 4857 is at -0.517987 2.644680 2.900980 ESP Fit Center 4858 is at -0.660609 3.036532 2.900980 ESP Fit Center 4859 is at -0.889754 3.384930 2.900980 ESP Fit Center 4860 is at -1.193069 3.671092 2.900980 ESP Fit Center 4861 is at -1.554201 3.879592 2.900980 ESP Fit Center 4862 is at -1.953682 3.999189 2.900980 ESP Fit Center 4863 is at -2.369977 4.023436 2.900980 ESP Fit Center 4864 is at -1.554201 0.581407 2.900980 ESP Fit Center 4865 is at -1.193069 0.789907 2.900980 ESP Fit Center 4866 is at -0.889754 1.076070 2.900980 ESP Fit Center 4867 is at -0.660609 1.424468 2.900980 ESP Fit Center 4868 is at -0.517987 1.816320 2.900980 ESP Fit Center 4869 is at -0.269970 2.230500 2.527544 ESP Fit Center 4870 is at -0.313579 2.645404 2.527544 ESP Fit Center 4871 is at -0.442497 3.042175 2.527544 ESP Fit Center 4872 is at -0.651092 3.403472 2.527544 ESP Fit Center 4873 is at -0.930247 3.713505 2.527544 ESP Fit Center 4874 is at -1.267760 3.958723 2.527544 ESP Fit Center 4875 is at -1.648882 4.128409 2.527544 ESP Fit Center 4876 is at -2.056955 4.215148 2.527544 ESP Fit Center 4877 is at -2.474145 4.215148 2.527544 ESP Fit Center 4878 is at -0.442497 1.418824 2.527544 ESP Fit Center 4879 is at -0.313579 1.815595 2.527544 ESP Fit Center 4880 is at -0.147054 2.230500 2.122343 ESP Fit Center 4881 is at -0.187760 2.643798 2.122343 ESP Fit Center 4882 is at -0.308315 3.041213 2.122343 ESP Fit Center 4883 is at -0.504085 3.407473 2.122343 ESP Fit Center 4884 is at -0.767547 3.728503 2.122343 ESP Fit Center 4885 is at -1.088577 3.991965 2.122343 ESP Fit Center 4886 is at -1.454837 4.187735 2.122343 ESP Fit Center 4887 is at -1.852252 4.308290 2.122343 ESP Fit Center 4888 is at -2.265550 4.348996 2.122343 ESP Fit Center 4889 is at -0.144584 2.639282 1.700948 ESP Fit Center 4890 is at -0.260275 3.033291 1.700948 ESP Fit Center 4891 is at -0.448443 3.398284 1.700948 ESP Fit Center 4892 is at -0.702285 3.721070 1.700948 ESP Fit Center 4893 is at -1.012627 3.989984 1.700948 ESP Fit Center 4894 is at -1.368254 4.195305 1.700948 ESP Fit Center 4895 is at -1.756311 4.329613 1.700948 ESP Fit Center 4896 is at -0.504085 3.407473 1.279553 ESP Fit Center 4897 is at -0.767547 3.728503 1.279553 ESP Fit Center 4898 is at -1.088577 3.991965 1.279553 ESP Fit Center 4899 is at -1.454837 4.187735 1.279553 ESP Fit Center 4900 is at -1.852252 4.308290 1.279553 ESP Fit Center 4901 is at -0.651092 3.403472 0.874352 ESP Fit Center 4902 is at -0.930247 3.713505 0.874352 ESP Fit Center 4903 is at -1.267760 3.958723 0.874352 ESP Fit Center 4904 is at -1.648882 4.128409 0.874352 ESP Fit Center 4905 is at -2.291004 4.623465 0.581837 ESP Fit Center 4906 is at -2.682936 4.762758 0.581837 ESP Fit Center 4907 is at -3.097915 4.791143 0.581837 ESP Fit Center 4908 is at -1.921203 4.707946 0.254518 ESP Fit Center 4909 is at -2.282336 4.916446 0.254518 ESP Fit Center 4910 is at -2.681817 5.036043 0.254518 ESP Fit Center 4911 is at -3.098111 5.060289 0.254518 ESP Fit Center 4912 is at -3.508776 4.987878 0.254518 ESP Fit Center 4913 is at -3.891672 4.822713 0.254518 ESP Fit Center 4914 is at -1.658381 4.750358 -0.118918 ESP Fit Center 4915 is at -1.995895 4.995576 -0.118918 ESP Fit Center 4916 is at -2.377017 5.165263 -0.118918 ESP Fit Center 4917 is at -2.785090 5.252001 -0.118918 ESP Fit Center 4918 is at -3.202280 5.252001 -0.118918 ESP Fit Center 4919 is at -3.610353 5.165263 -0.118918 ESP Fit Center 4920 is at -3.991475 4.995576 -0.118918 ESP Fit Center 4921 is at -4.328988 4.750358 -0.118918 ESP Fit Center 4922 is at -4.608143 4.440326 -0.118918 ESP Fit Center 4923 is at -1.816711 5.028819 -0.524119 ESP Fit Center 4924 is at -2.182971 5.224589 -0.524119 ESP Fit Center 4925 is at -2.580387 5.345143 -0.524119 ESP Fit Center 4926 is at -2.993685 5.385850 -0.524119 ESP Fit Center 4927 is at -3.406983 5.345143 -0.524119 ESP Fit Center 4928 is at -3.804398 5.224589 -0.524119 ESP Fit Center 4929 is at -4.170658 5.028819 -0.524119 ESP Fit Center 4930 is at -4.491688 4.765356 -0.524119 ESP Fit Center 4931 is at -4.755150 4.444327 -0.524119 ESP Fit Center 4932 is at -4.950920 4.078067 -0.524119 ESP Fit Center 4933 is at -5.071475 3.680652 -0.524119 ESP Fit Center 4934 is at -5.112181 3.267353 -0.524119 ESP Fit Center 4935 is at -1.740762 5.026837 -0.945514 ESP Fit Center 4936 is at -2.096388 5.232159 -0.945514 ESP Fit Center 4937 is at -2.484445 5.366466 -0.945514 ESP Fit Center 4938 is at -2.890908 5.424907 -0.945514 ESP Fit Center 4939 is at -3.301085 5.405368 -0.945514 ESP Fit Center 4940 is at -3.700152 5.308555 -0.945514 ESP Fit Center 4941 is at -4.073685 5.137968 -0.945514 ESP Fit Center 4942 is at -4.408184 4.899772 -0.945514 ESP Fit Center 4943 is at -4.691559 4.602577 -0.945514 ESP Fit Center 4944 is at -4.913569 4.257123 -0.945514 ESP Fit Center 4945 is at -5.066190 3.875896 -0.945514 ESP Fit Center 4946 is at -5.143904 3.472674 -0.945514 ESP Fit Center 4947 is at -5.143904 3.062032 -0.945514 ESP Fit Center 4948 is at -1.816711 5.028819 -1.366909 ESP Fit Center 4949 is at -2.182971 5.224589 -1.366909 ESP Fit Center 4950 is at -2.580387 5.345143 -1.366909 ESP Fit Center 4951 is at -2.993685 5.385850 -1.366909 ESP Fit Center 4952 is at -3.406983 5.345143 -1.366909 ESP Fit Center 4953 is at -3.804398 5.224589 -1.366909 ESP Fit Center 4954 is at -4.170658 5.028819 -1.366909 ESP Fit Center 4955 is at -4.491688 4.765356 -1.366909 ESP Fit Center 4956 is at -4.755150 4.444327 -1.366909 ESP Fit Center 4957 is at -4.950920 4.078067 -1.366909 ESP Fit Center 4958 is at -5.071475 3.680652 -1.366909 ESP Fit Center 4959 is at -5.112181 3.267353 -1.366909 ESP Fit Center 4960 is at -1.658381 4.750358 -1.772110 ESP Fit Center 4961 is at -1.995895 4.995576 -1.772110 ESP Fit Center 4962 is at -2.377017 5.165263 -1.772110 ESP Fit Center 4963 is at -2.785090 5.252001 -1.772110 ESP Fit Center 4964 is at -3.202280 5.252001 -1.772110 ESP Fit Center 4965 is at -3.610353 5.165263 -1.772110 ESP Fit Center 4966 is at -3.991475 4.995576 -1.772110 ESP Fit Center 4967 is at -4.328988 4.750358 -1.772110 ESP Fit Center 4968 is at -4.608143 4.440326 -1.772110 ESP Fit Center 4969 is at -4.816738 4.079029 -1.772110 ESP Fit Center 4970 is at -4.945656 3.682258 -1.772110 ESP Fit Center 4971 is at -4.989265 3.267353 -1.772110 ESP Fit Center 4972 is at -4.945656 2.852449 -1.772110 ESP Fit Center 4973 is at -1.921203 4.707946 -2.145545 ESP Fit Center 4974 is at -2.282336 4.916446 -2.145545 ESP Fit Center 4975 is at -2.681817 5.036043 -2.145545 ESP Fit Center 4976 is at -3.098111 5.060289 -2.145545 ESP Fit Center 4977 is at -3.508776 4.987878 -2.145545 ESP Fit Center 4978 is at -3.891672 4.822713 -2.145545 ESP Fit Center 4979 is at -4.226157 4.573698 -2.145545 ESP Fit Center 4980 is at -4.494199 4.254257 -2.145545 ESP Fit Center 4981 is at -4.681349 3.881613 -2.145545 ESP Fit Center 4982 is at -4.777515 3.475853 -2.145545 ESP Fit Center 4983 is at -4.777515 3.058854 -2.145545 ESP Fit Center 4984 is at -4.681349 2.653094 -2.145545 ESP Fit Center 4985 is at -2.291004 4.623465 -2.472864 ESP Fit Center 4986 is at -2.682936 4.762758 -2.472864 ESP Fit Center 4987 is at -3.097915 4.791143 -2.472864 ESP Fit Center 4988 is at -3.505163 4.706516 -2.472864 ESP Fit Center 4989 is at -3.874478 4.515153 -2.472864 ESP Fit Center 4990 is at -4.178468 4.231246 -2.472864 ESP Fit Center 4991 is at -4.394588 3.875852 -2.472864 ESP Fit Center 4992 is at -4.506810 3.475328 -2.472864 ESP Fit Center 4993 is at -4.506810 3.059379 -2.472864 ESP Fit Center 4994 is at -4.394588 2.658855 -2.472864 ESP Fit Center 4995 is at -2.393669 4.306611 -2.741488 ESP Fit Center 4996 is at -2.785301 4.449154 -2.741488 ESP Fit Center 4997 is at -3.202068 4.449154 -2.741488 ESP Fit Center 4998 is at -3.593701 4.306611 -2.741488 ESP Fit Center 4999 is at -3.912962 4.038719 -2.741488 ESP Fit Center 5000 is at -4.121346 3.677788 -2.741488 ESP Fit Center 5001 is at -4.193716 3.267353 -2.741488 ESP Fit Center 5002 is at -4.121346 2.856918 -2.741488 ESP Fit Center 5003 is at -2.993685 4.093950 -2.941094 ESP Fit Center 5004 is at -3.406983 3.983207 -2.941094 ESP Fit Center 5005 is at -3.709538 3.680652 -2.941094 ESP Fit Center 5006 is at -3.820281 3.267353 -2.941094 ESP Fit Center 5007 is at -3.204382 3.632292 -3.064010 ESP Fit Center 5008 is at 2.120304 0.872968 2.680204 ESP Fit Center 5009 is at 2.542677 0.872968 2.646962 ESP Fit Center 5010 is at 2.331490 1.238754 2.646962 ESP Fit Center 5011 is at 1.909117 1.238754 2.646962 ESP Fit Center 5012 is at 1.697931 0.872968 2.646962 ESP Fit Center 5013 is at 1.909117 0.507182 2.646962 ESP Fit Center 5014 is at 2.331490 0.507182 2.646962 ESP Fit Center 5015 is at 2.537477 1.595533 2.548057 ESP Fit Center 5016 is at 2.120304 1.707314 2.548057 ESP Fit Center 5017 is at 1.703131 1.595533 2.548057 ESP Fit Center 5018 is at 1.397739 1.290141 2.548057 ESP Fit Center 5019 is at 1.285958 0.872968 2.548057 ESP Fit Center 5020 is at 2.537477 0.150403 2.548057 ESP Fit Center 5021 is at 2.333157 2.080120 2.385922 ESP Fit Center 5022 is at 1.907450 2.080120 2.385922 ESP Fit Center 5023 is at 1.507417 1.934520 2.385922 ESP Fit Center 5024 is at 1.181306 1.660880 2.385922 ESP Fit Center 5025 is at 0.968453 1.292207 2.385922 ESP Fit Center 5026 is at 0.894530 0.872968 2.385922 ESP Fit Center 5027 is at 2.120304 2.459988 2.164550 ESP Fit Center 5028 is at 1.709553 2.405912 2.164550 ESP Fit Center 5029 is at 1.326794 2.247368 2.164550 ESP Fit Center 5030 is at 0.998111 1.995161 2.164550 ESP Fit Center 5031 is at 0.745904 1.666478 2.164550 ESP Fit Center 5032 is at 0.587360 1.283719 2.164550 ESP Fit Center 5033 is at 2.120304 2.782156 1.889392 ESP Fit Center 5034 is at 1.695470 2.734289 1.889392 ESP Fit Center 5035 is at 0.627640 2.063327 1.889392 ESP Fit Center 5036 is at 2.120304 2.782156 -1.928984 ESP Fit Center 5037 is at 2.120304 2.459988 -2.204142 ESP Fit Center 5038 is at 1.709553 2.405912 -2.204142 ESP Fit Center 5039 is at 1.326794 2.247368 -2.204142 ESP Fit Center 5040 is at 0.998111 1.995161 -2.204142 ESP Fit Center 5041 is at 0.745904 1.666478 -2.204142 ESP Fit Center 5042 is at 2.733191 1.934520 -2.425514 ESP Fit Center 5043 is at 2.333157 2.080120 -2.425514 ESP Fit Center 5044 is at 1.907450 2.080120 -2.425514 ESP Fit Center 5045 is at 1.507417 1.934520 -2.425514 ESP Fit Center 5046 is at 1.181306 1.660880 -2.425514 ESP Fit Center 5047 is at 0.968453 1.292207 -2.425514 ESP Fit Center 5048 is at 0.894530 0.872968 -2.425514 ESP Fit Center 5049 is at 2.537477 1.595533 -2.587649 ESP Fit Center 5050 is at 2.120304 1.707314 -2.587649 ESP Fit Center 5051 is at 1.703131 1.595533 -2.587649 ESP Fit Center 5052 is at 1.397739 1.290141 -2.587649 ESP Fit Center 5053 is at 1.285958 0.872968 -2.587649 ESP Fit Center 5054 is at 1.397739 0.455795 -2.587649 ESP Fit Center 5055 is at 2.537477 0.150403 -2.587649 ESP Fit Center 5056 is at 2.842869 0.455795 -2.587649 ESP Fit Center 5057 is at 2.542677 0.872968 -2.686555 ESP Fit Center 5058 is at 2.331490 1.238754 -2.686555 ESP Fit Center 5059 is at 1.909117 1.238754 -2.686555 ESP Fit Center 5060 is at 1.697931 0.872968 -2.686555 ESP Fit Center 5061 is at 1.909117 0.507182 -2.686555 ESP Fit Center 5062 is at 2.331490 0.507182 -2.686555 ESP Fit Center 5063 is at 2.120304 0.872968 -2.719796 ESP Fit Center 5064 is at 3.515471 1.067210 2.712852 ESP Fit Center 5065 is at 3.937844 1.067210 2.679610 ESP Fit Center 5066 is at 3.726657 1.432996 2.679610 ESP Fit Center 5067 is at 3.304284 1.432996 2.679610 ESP Fit Center 5068 is at 3.093098 1.067210 2.679610 ESP Fit Center 5069 is at 3.304284 0.701424 2.679610 ESP Fit Center 5070 is at 3.726657 0.701424 2.679610 ESP Fit Center 5071 is at 4.349816 1.067210 2.580704 ESP Fit Center 5072 is at 4.238035 1.484383 2.580704 ESP Fit Center 5073 is at 3.515471 1.901556 2.580704 ESP Fit Center 5074 is at 3.098298 1.789775 2.580704 ESP Fit Center 5075 is at 2.792906 1.484383 2.580704 ESP Fit Center 5076 is at 3.098298 0.344646 2.580704 ESP Fit Center 5077 is at 2.902583 2.128762 2.418569 ESP Fit Center 5078 is at 2.902583 0.005659 2.418569 ESP Fit Center 5079 is at 4.349816 1.067210 -2.555001 ESP Fit Center 5080 is at 4.238035 1.484383 -2.555001 ESP Fit Center 5081 is at 3.098298 1.789775 -2.555001 ESP Fit Center 5082 is at 3.098298 0.344646 -2.555001 ESP Fit Center 5083 is at 3.515471 0.232864 -2.555001 ESP Fit Center 5084 is at 3.937844 1.067210 -2.653907 ESP Fit Center 5085 is at 3.726657 1.432996 -2.653907 ESP Fit Center 5086 is at 3.304284 1.432996 -2.653907 ESP Fit Center 5087 is at 3.093098 1.067210 -2.653907 ESP Fit Center 5088 is at 3.304284 0.701424 -2.653907 ESP Fit Center 5089 is at 3.726657 0.701424 -2.653907 ESP Fit Center 5090 is at 3.515471 1.067210 -2.687148 ESP Fit Center 5091 is at 4.329651 0.092094 2.761376 ESP Fit Center 5092 is at 4.752024 0.092094 2.728135 ESP Fit Center 5093 is at 4.540837 0.457879 2.728135 ESP Fit Center 5094 is at 4.118464 0.457879 2.728135 ESP Fit Center 5095 is at 3.907277 0.092094 2.728135 ESP Fit Center 5096 is at 4.118464 -0.273692 2.728135 ESP Fit Center 5097 is at 4.540837 -0.273692 2.728135 ESP Fit Center 5098 is at 5.163996 0.092094 2.629229 ESP Fit Center 5099 is at 5.052215 0.509267 2.629229 ESP Fit Center 5100 is at 4.746823 0.814658 2.629229 ESP Fit Center 5101 is at 4.329651 0.926440 2.629229 ESP Fit Center 5102 is at 3.495305 0.092094 2.629229 ESP Fit Center 5103 is at 3.607086 -0.325079 2.629229 ESP Fit Center 5104 is at 4.746823 -0.630471 2.629229 ESP Fit Center 5105 is at 5.052215 -0.325079 2.629229 ESP Fit Center 5106 is at 5.555425 0.092094 2.467094 ESP Fit Center 5107 is at 5.481502 0.511333 2.467094 ESP Fit Center 5108 is at 5.268648 0.880006 2.467094 ESP Fit Center 5109 is at 4.942538 1.153645 2.467094 ESP Fit Center 5110 is at 5.268648 -0.695819 2.467094 ESP Fit Center 5111 is at 5.481502 -0.327146 2.467094 ESP Fit Center 5112 is at 5.916671 0.092094 2.245722 ESP Fit Center 5113 is at 5.862594 0.502845 2.245722 ESP Fit Center 5114 is at 5.704050 0.885604 2.245722 ESP Fit Center 5115 is at 5.451843 1.214286 2.245722 ESP Fit Center 5116 is at 5.451843 -1.030099 2.245722 ESP Fit Center 5117 is at 5.704050 -0.701416 2.245722 ESP Fit Center 5118 is at 5.862594 -0.318657 2.245722 ESP Fit Center 5119 is at 5.822314 1.282453 1.970564 ESP Fit Center 5120 is at 5.822314 -1.098266 1.970564 ESP Fit Center 5121 is at 6.049770 -0.736272 1.970564 ESP Fit Center 5122 is at 6.167239 -1.088853 1.648396 ESP Fit Center 5123 is at 6.167239 -1.088853 -1.525644 ESP Fit Center 5124 is at 5.822314 1.282453 -1.847812 ESP Fit Center 5125 is at 5.822314 -1.098266 -1.847812 ESP Fit Center 5126 is at 6.049770 -0.736272 -1.847812 ESP Fit Center 5127 is at 6.190971 -0.332741 -1.847812 ESP Fit Center 5128 is at 5.916671 0.092094 -2.122970 ESP Fit Center 5129 is at 5.862594 0.502845 -2.122970 ESP Fit Center 5130 is at 5.704050 0.885604 -2.122970 ESP Fit Center 5131 is at 5.451843 1.214286 -2.122970 ESP Fit Center 5132 is at 5.451843 -1.030099 -2.122970 ESP Fit Center 5133 is at 5.704050 -0.701416 -2.122970 ESP Fit Center 5134 is at 5.862594 -0.318657 -2.122970 ESP Fit Center 5135 is at 5.555425 0.092094 -2.344342 ESP Fit Center 5136 is at 5.481502 0.511333 -2.344342 ESP Fit Center 5137 is at 5.268648 0.880006 -2.344342 ESP Fit Center 5138 is at 4.942538 1.153645 -2.344342 ESP Fit Center 5139 is at 5.268648 -0.695819 -2.344342 ESP Fit Center 5140 is at 5.481502 -0.327146 -2.344342 ESP Fit Center 5141 is at 5.163996 0.092094 -2.506477 ESP Fit Center 5142 is at 5.052215 0.509267 -2.506477 ESP Fit Center 5143 is at 4.746823 0.814658 -2.506477 ESP Fit Center 5144 is at 3.495305 0.092094 -2.506477 ESP Fit Center 5145 is at 3.607086 -0.325079 -2.506477 ESP Fit Center 5146 is at 4.746823 -0.630471 -2.506477 ESP Fit Center 5147 is at 5.052215 -0.325079 -2.506477 ESP Fit Center 5148 is at 4.752024 0.092094 -2.605382 ESP Fit Center 5149 is at 4.540837 0.457879 -2.605382 ESP Fit Center 5150 is at 4.118464 0.457879 -2.605382 ESP Fit Center 5151 is at 3.907277 0.092094 -2.605382 ESP Fit Center 5152 is at 4.118464 -0.273692 -2.605382 ESP Fit Center 5153 is at 4.540837 -0.273692 -2.605382 ESP Fit Center 5154 is at 4.329651 0.092094 -2.638624 ESP Fit Center 5155 is at 3.837007 -1.272039 2.783384 ESP Fit Center 5156 is at 4.259380 -1.272039 2.750143 ESP Fit Center 5157 is at 4.048193 -0.906254 2.750143 ESP Fit Center 5158 is at 3.625820 -0.906254 2.750143 ESP Fit Center 5159 is at 3.414634 -1.272039 2.750143 ESP Fit Center 5160 is at 3.625820 -1.637825 2.750143 ESP Fit Center 5161 is at 4.048193 -1.637825 2.750143 ESP Fit Center 5162 is at 4.671353 -1.272039 2.651237 ESP Fit Center 5163 is at 4.559571 -0.854866 2.651237 ESP Fit Center 5164 is at 3.419834 -0.549475 2.651237 ESP Fit Center 5165 is at 3.114442 -0.854866 2.651237 ESP Fit Center 5166 is at 3.419834 -1.994604 2.651237 ESP Fit Center 5167 is at 3.837007 -2.106385 2.651237 ESP Fit Center 5168 is at 4.254180 -1.994604 2.651237 ESP Fit Center 5169 is at 4.559571 -1.689212 2.651237 ESP Fit Center 5170 is at 5.062781 -1.272039 2.489102 ESP Fit Center 5171 is at 3.624153 -2.479191 2.489102 ESP Fit Center 5172 is at 4.049860 -2.479191 2.489102 ESP Fit Center 5173 is at 4.449894 -2.333591 2.489102 ESP Fit Center 5174 is at 4.776004 -2.059952 2.489102 ESP Fit Center 5175 is at 4.988858 -1.691279 2.489102 ESP Fit Center 5176 is at 5.424027 -1.272039 2.267730 ESP Fit Center 5177 is at 3.426256 -2.804983 2.267730 ESP Fit Center 5178 is at 3.837007 -2.859060 2.267730 ESP Fit Center 5179 is at 4.247758 -2.804983 2.267730 ESP Fit Center 5180 is at 4.630517 -2.646439 2.267730 ESP Fit Center 5181 is at 4.959199 -2.394232 2.267730 ESP Fit Center 5182 is at 5.211407 -2.065549 2.267730 ESP Fit Center 5183 is at 5.369951 -1.682790 2.267730 ESP Fit Center 5184 is at 5.746195 -1.272039 1.992573 ESP Fit Center 5185 is at 3.837007 -3.181228 1.992573 ESP Fit Center 5186 is at 5.698328 -1.696874 1.992573 ESP Fit Center 5187 is at 6.021353 -1.272039 1.670404 ESP Fit Center 5188 is at 3.526142 -3.434152 1.670404 ESP Fit Center 5189 is at 5.981879 -1.685430 1.670404 ESP Fit Center 5190 is at 3.940942 -3.453911 -1.503636 ESP Fit Center 5191 is at 5.981879 -1.685430 -1.503636 ESP Fit Center 5192 is at 5.746195 -1.272039 -1.825804 ESP Fit Center 5193 is at 3.837007 -3.181228 -1.825804 ESP Fit Center 5194 is at 4.261841 -3.133360 -1.825804 ESP Fit Center 5195 is at 5.557126 -2.100405 -1.825804 ESP Fit Center 5196 is at 5.698328 -1.696874 -1.825804 ESP Fit Center 5197 is at 5.424027 -1.272039 -2.100962 ESP Fit Center 5198 is at 3.837007 -2.859060 -2.100962 ESP Fit Center 5199 is at 4.247758 -2.804983 -2.100962 ESP Fit Center 5200 is at 4.630517 -2.646439 -2.100962 ESP Fit Center 5201 is at 4.959199 -2.394232 -2.100962 ESP Fit Center 5202 is at 5.211407 -2.065549 -2.100962 ESP Fit Center 5203 is at 5.369951 -1.682790 -2.100962 ESP Fit Center 5204 is at 5.062781 -1.272039 -2.322333 ESP Fit Center 5205 is at 3.624153 -2.479191 -2.322333 ESP Fit Center 5206 is at 4.049860 -2.479191 -2.322333 ESP Fit Center 5207 is at 4.449894 -2.333591 -2.322333 ESP Fit Center 5208 is at 4.776004 -2.059952 -2.322333 ESP Fit Center 5209 is at 4.988858 -1.691279 -2.322333 ESP Fit Center 5210 is at 4.671353 -1.272039 -2.484468 ESP Fit Center 5211 is at 4.559571 -0.854866 -2.484468 ESP Fit Center 5212 is at 3.419834 -0.549475 -2.484468 ESP Fit Center 5213 is at 3.419834 -1.994604 -2.484468 ESP Fit Center 5214 is at 3.837007 -2.106385 -2.484468 ESP Fit Center 5215 is at 4.254180 -1.994604 -2.484468 ESP Fit Center 5216 is at 4.559571 -1.689212 -2.484468 ESP Fit Center 5217 is at 4.259380 -1.272039 -2.583374 ESP Fit Center 5218 is at 4.048193 -0.906254 -2.583374 ESP Fit Center 5219 is at 3.625820 -0.906254 -2.583374 ESP Fit Center 5220 is at 3.414634 -1.272039 -2.583374 ESP Fit Center 5221 is at 3.625820 -1.637825 -2.583374 ESP Fit Center 5222 is at 4.048193 -1.637825 -2.583374 ESP Fit Center 5223 is at 3.837007 -1.272039 -2.616616 ESP Fit Center 5224 is at 2.530263 -1.498459 2.754351 ESP Fit Center 5225 is at 2.952636 -1.498459 2.721109 ESP Fit Center 5226 is at 2.741449 -1.132673 2.721109 ESP Fit Center 5227 is at 2.319076 -1.132673 2.721109 ESP Fit Center 5228 is at 2.107890 -1.498459 2.721109 ESP Fit Center 5229 is at 2.319076 -1.864245 2.721109 ESP Fit Center 5230 is at 2.741449 -1.864245 2.721109 ESP Fit Center 5231 is at 2.947436 -0.775894 2.622203 ESP Fit Center 5232 is at 2.530263 -0.664113 2.622203 ESP Fit Center 5233 is at 2.113090 -0.775894 2.622203 ESP Fit Center 5234 is at 1.807698 -1.081286 2.622203 ESP Fit Center 5235 is at 1.695917 -1.498459 2.622203 ESP Fit Center 5236 is at 1.807698 -1.915632 2.622203 ESP Fit Center 5237 is at 2.113090 -2.221024 2.622203 ESP Fit Center 5238 is at 2.530263 -2.332805 2.622203 ESP Fit Center 5239 is at 2.947436 -2.221024 2.622203 ESP Fit Center 5240 is at 2.743116 -0.291307 2.460068 ESP Fit Center 5241 is at 1.304488 -1.498459 2.460068 ESP Fit Center 5242 is at 1.378412 -1.917699 2.460068 ESP Fit Center 5243 is at 1.591265 -2.286372 2.460068 ESP Fit Center 5244 is at 1.917375 -2.560011 2.460068 ESP Fit Center 5245 is at 2.317409 -2.705611 2.460068 ESP Fit Center 5246 is at 2.743116 -2.705611 2.460068 ESP Fit Center 5247 is at 3.143150 -2.560011 2.460068 ESP Fit Center 5248 is at 0.997319 -1.909210 2.238697 ESP Fit Center 5249 is at 1.408070 -2.620652 2.238697 ESP Fit Center 5250 is at 1.736753 -2.872859 2.238697 ESP Fit Center 5251 is at 2.119512 -3.031403 2.238697 ESP Fit Center 5252 is at 2.530263 -3.085479 2.238697 ESP Fit Center 5253 is at 2.941014 -3.031403 2.238697 ESP Fit Center 5254 is at 3.323773 -2.872859 2.238697 ESP Fit Center 5255 is at 2.955097 -3.359780 1.963539 ESP Fit Center 5256 is at 3.358628 -3.218578 1.963539 ESP Fit Center 5257 is at 3.437673 -3.485410 1.641371 ESP Fit Center 5258 is at 3.437673 -3.485410 -1.532669 ESP Fit Center 5259 is at 2.530263 -3.407647 -1.854837 ESP Fit Center 5260 is at 2.955097 -3.359780 -1.854837 ESP Fit Center 5261 is at 3.358628 -3.218578 -1.854837 ESP Fit Center 5262 is at 1.408070 -2.620652 -2.129995 ESP Fit Center 5263 is at 1.736753 -2.872859 -2.129995 ESP Fit Center 5264 is at 2.119512 -3.031403 -2.129995 ESP Fit Center 5265 is at 2.530263 -3.085479 -2.129995 ESP Fit Center 5266 is at 2.941014 -3.031403 -2.129995 ESP Fit Center 5267 is at 3.323773 -2.872859 -2.129995 ESP Fit Center 5268 is at 1.378412 -1.917699 -2.351367 ESP Fit Center 5269 is at 1.591265 -2.286372 -2.351367 ESP Fit Center 5270 is at 1.917375 -2.560011 -2.351367 ESP Fit Center 5271 is at 2.317409 -2.705611 -2.351367 ESP Fit Center 5272 is at 2.743116 -2.705611 -2.351367 ESP Fit Center 5273 is at 3.143150 -2.560011 -2.351367 ESP Fit Center 5274 is at 2.947436 -0.775894 -2.513502 ESP Fit Center 5275 is at 1.695917 -1.498459 -2.513502 ESP Fit Center 5276 is at 1.807698 -1.915632 -2.513502 ESP Fit Center 5277 is at 2.113090 -2.221024 -2.513502 ESP Fit Center 5278 is at 2.530263 -2.332805 -2.513502 ESP Fit Center 5279 is at 2.947436 -2.221024 -2.513502 ESP Fit Center 5280 is at 3.252827 -1.915632 -2.513502 ESP Fit Center 5281 is at 2.952636 -1.498459 -2.612408 ESP Fit Center 5282 is at 2.741449 -1.132673 -2.612408 ESP Fit Center 5283 is at 2.319076 -1.132673 -2.612408 ESP Fit Center 5284 is at 2.107890 -1.498459 -2.612408 ESP Fit Center 5285 is at 2.319076 -1.864245 -2.612408 ESP Fit Center 5286 is at 2.741449 -1.864245 -2.612408 ESP Fit Center 5287 is at 2.530263 -1.498459 -2.645649 ESP Fit Center 5288 is at 1.083744 2.438323 1.936286 ESP Fit Center 5289 is at 1.705425 2.904271 1.736680 ESP Fit Center 5290 is at 1.288658 2.904271 1.736680 ESP Fit Center 5291 is at 0.897026 2.761728 1.736680 ESP Fit Center 5292 is at 0.577764 2.493836 1.736680 ESP Fit Center 5293 is at 1.807790 3.217875 1.468057 ESP Fit Center 5294 is at 1.392812 3.246260 1.468057 ESP Fit Center 5295 is at 0.985563 3.161633 1.468057 ESP Fit Center 5296 is at 0.616249 2.970270 1.468057 ESP Fit Center 5297 is at 1.392615 3.515406 1.140738 ESP Fit Center 5298 is at 0.981950 3.442995 1.140738 ESP Fit Center 5299 is at 0.599054 3.277830 1.140738 ESP Fit Center 5300 is at 1.288447 3.707118 0.767302 ESP Fit Center 5301 is at 0.880374 3.620379 0.767302 ESP Fit Center 5302 is at 0.499252 3.450693 0.767302 ESP Fit Center 5303 is at 1.083744 3.800260 0.362101 ESP Fit Center 5304 is at 0.686328 3.679705 0.362101 ESP Fit Center 5305 is at 0.320068 3.483935 0.362101 ESP Fit Center 5306 is at 1.189642 3.860484 -0.059294 ESP Fit Center 5307 is at 0.790575 3.763672 -0.059294 ESP Fit Center 5308 is at 0.417042 3.593085 -0.059294 ESP Fit Center 5309 is at 1.083744 3.800260 -0.480689 ESP Fit Center 5310 is at 0.686328 3.679705 -0.480689 ESP Fit Center 5311 is at 0.320068 3.483935 -0.480689 ESP Fit Center 5312 is at 1.288447 3.707118 -0.885890 ESP Fit Center 5313 is at 0.880374 3.620379 -0.885890 ESP Fit Center 5314 is at 0.499252 3.450693 -0.885890 ESP Fit Center 5315 is at 1.392615 3.515406 -1.259326 ESP Fit Center 5316 is at 0.981950 3.442995 -1.259326 ESP Fit Center 5317 is at 0.599054 3.277830 -1.259326 ESP Fit Center 5318 is at 1.807790 3.217875 -1.586645 ESP Fit Center 5319 is at 1.392812 3.246260 -1.586645 ESP Fit Center 5320 is at 0.985563 3.161633 -1.586645 ESP Fit Center 5321 is at 0.616249 2.970270 -1.586645 ESP Fit Center 5322 is at 1.705425 2.904271 -1.855268 ESP Fit Center 5323 is at 1.288658 2.904271 -1.855268 ESP Fit Center 5324 is at 0.897026 2.761728 -1.855268 ESP Fit Center 5325 is at 0.577764 2.493836 -1.855268 ESP Fit Center 5326 is at 1.497042 2.549066 -2.054874 ESP Fit Center 5327 is at 1.083744 2.438323 -2.054874 ESP Fit Center 5328 is at 0.781188 2.135768 -2.054874 ESP Fit Center 5329 is at 6.201175 0.277245 2.080050 ESP Fit Center 5330 is at 6.090432 0.690543 2.080050 ESP Fit Center 5331 is at 6.574610 0.277245 1.880444 ESP Fit Center 5332 is at 6.502240 0.687680 1.880444 ESP Fit Center 5333 is at 6.293856 1.048610 1.880444 ESP Fit Center 5334 is at 5.974594 1.316503 1.880444 ESP Fit Center 5335 is at 6.293856 -0.494121 1.880444 ESP Fit Center 5336 is at 6.502240 -0.133190 1.880444 ESP Fit Center 5337 is at 6.901929 0.277245 1.611820 ESP Fit Center 5338 is at 6.845291 0.689319 1.611820 ESP Fit Center 5339 is at 6.679577 1.070832 1.611820 ESP Fit Center 5340 is at 6.417077 1.393488 1.611820 ESP Fit Center 5341 is at 6.417077 -0.838998 1.611820 ESP Fit Center 5342 is at 6.679577 -0.516342 1.611820 ESP Fit Center 5343 is at 6.845291 -0.134829 1.611820 ESP Fit Center 5344 is at 7.170553 0.277245 1.284501 ESP Fit Center 5345 is at 7.122142 0.691425 1.284501 ESP Fit Center 5346 is at 6.979520 1.083277 1.284501 ESP Fit Center 5347 is at 6.750375 1.431675 1.284501 ESP Fit Center 5348 is at 6.447060 -1.163348 1.284501 ESP Fit Center 5349 is at 6.750375 -0.877185 1.284501 ESP Fit Center 5350 is at 6.979520 -0.528787 1.284501 ESP Fit Center 5351 is at 7.122142 -0.136935 1.284501 ESP Fit Center 5352 is at 7.370158 0.277245 0.911066 ESP Fit Center 5353 is at 7.326550 0.692149 0.911066 ESP Fit Center 5354 is at 7.197631 1.088920 0.911066 ESP Fit Center 5355 is at 6.989037 1.450217 0.911066 ESP Fit Center 5356 is at 6.709882 -1.205760 0.911066 ESP Fit Center 5357 is at 6.989037 -0.895727 0.911066 ESP Fit Center 5358 is at 7.197631 -0.534431 0.911066 ESP Fit Center 5359 is at 7.326550 -0.137659 0.911066 ESP Fit Center 5360 is at 7.493075 0.277245 0.505865 ESP Fit Center 5361 is at 7.452368 0.690543 0.505865 ESP Fit Center 5362 is at 7.331814 1.087958 0.505865 ESP Fit Center 5363 is at 7.136044 1.454218 0.505865 ESP Fit Center 5364 is at 6.872582 -1.220758 0.505865 ESP Fit Center 5365 is at 7.136044 -0.899729 0.505865 ESP Fit Center 5366 is at 7.331814 -0.533468 0.505865 ESP Fit Center 5367 is at 7.452368 -0.136053 0.505865 ESP Fit Center 5368 is at 7.534579 0.277245 0.084470 ESP Fit Center 5369 is at 7.495545 0.686028 0.084470 ESP Fit Center 5370 is at 7.379853 1.080036 0.084470 ESP Fit Center 5371 is at 7.191686 1.445029 0.084470 ESP Fit Center 5372 is at 6.627502 -1.482239 0.084470 ESP Fit Center 5373 is at 6.937844 -1.213326 0.084470 ESP Fit Center 5374 is at 7.191686 -0.890539 0.084470 ESP Fit Center 5375 is at 7.379853 -0.525546 0.084470 ESP Fit Center 5376 is at 7.495545 -0.131538 0.084470 ESP Fit Center 5377 is at 7.493075 0.277245 -0.336925 ESP Fit Center 5378 is at 7.452368 0.690543 -0.336925 ESP Fit Center 5379 is at 7.331814 1.087958 -0.336925 ESP Fit Center 5380 is at 7.136044 1.454218 -0.336925 ESP Fit Center 5381 is at 6.551552 -1.484220 -0.336925 ESP Fit Center 5382 is at 6.872582 -1.220758 -0.336925 ESP Fit Center 5383 is at 7.136044 -0.899729 -0.336925 ESP Fit Center 5384 is at 7.331814 -0.533468 -0.336925 ESP Fit Center 5385 is at 7.452368 -0.136053 -0.336925 ESP Fit Center 5386 is at 7.370158 0.277245 -0.742127 ESP Fit Center 5387 is at 7.326550 0.692149 -0.742127 ESP Fit Center 5388 is at 7.197631 1.088920 -0.742127 ESP Fit Center 5389 is at 6.989037 1.450217 -0.742127 ESP Fit Center 5390 is at 6.709882 -1.205760 -0.742127 ESP Fit Center 5391 is at 6.989037 -0.895727 -0.742127 ESP Fit Center 5392 is at 7.197631 -0.534431 -0.742127 ESP Fit Center 5393 is at 7.326550 -0.137659 -0.742127 ESP Fit Center 5394 is at 7.170553 0.277245 -1.115562 ESP Fit Center 5395 is at 7.122142 0.691425 -1.115562 ESP Fit Center 5396 is at 6.979520 1.083277 -1.115562 ESP Fit Center 5397 is at 6.750375 1.431675 -1.115562 ESP Fit Center 5398 is at 6.447060 -1.163348 -1.115562 ESP Fit Center 5399 is at 6.750375 -0.877185 -1.115562 ESP Fit Center 5400 is at 6.979520 -0.528787 -1.115562 ESP Fit Center 5401 is at 7.122142 -0.136935 -1.115562 ESP Fit Center 5402 is at 6.901929 0.277245 -1.442881 ESP Fit Center 5403 is at 6.845291 0.689319 -1.442881 ESP Fit Center 5404 is at 6.679577 1.070832 -1.442881 ESP Fit Center 5405 is at 6.417077 1.393488 -1.442881 ESP Fit Center 5406 is at 6.417077 -0.838998 -1.442881 ESP Fit Center 5407 is at 6.679577 -0.516342 -1.442881 ESP Fit Center 5408 is at 6.845291 -0.134829 -1.442881 ESP Fit Center 5409 is at 6.574610 0.277245 -1.711505 ESP Fit Center 5410 is at 6.502240 0.687680 -1.711505 ESP Fit Center 5411 is at 6.293856 1.048610 -1.711505 ESP Fit Center 5412 is at 5.974594 1.316503 -1.711505 ESP Fit Center 5413 is at 6.293856 -0.494121 -1.711505 ESP Fit Center 5414 is at 6.502240 -0.133190 -1.711505 ESP Fit Center 5415 is at 6.201175 0.277245 -1.911110 ESP Fit Center 5416 is at 6.090432 0.690543 -1.911110 ESP Fit Center 5417 is at 4.517911 -2.911162 2.119552 ESP Fit Center 5418 is at 4.931209 -2.800419 2.119552 ESP Fit Center 5419 is at 5.233764 -2.497864 2.119552 ESP Fit Center 5420 is at 5.717943 -2.084566 1.919947 ESP Fit Center 5421 is at 4.309528 -3.266366 1.919947 ESP Fit Center 5422 is at 4.726294 -3.266366 1.919947 ESP Fit Center 5423 is at 5.117927 -3.123824 1.919947 ESP Fit Center 5424 is at 5.437189 -2.855931 1.919947 ESP Fit Center 5425 is at 5.645572 -2.495001 1.919947 ESP Fit Center 5426 is at 6.045262 -2.084566 1.651323 ESP Fit Center 5427 is at 4.006432 -3.523728 1.651323 ESP Fit Center 5428 is at 4.413681 -3.608356 1.651323 ESP Fit Center 5429 is at 4.828660 -3.579970 1.651323 ESP Fit Center 5430 is at 5.220592 -3.440678 1.651323 ESP Fit Center 5431 is at 5.560409 -3.200808 1.651323 ESP Fit Center 5432 is at 5.822909 -2.878153 1.651323 ESP Fit Center 5433 is at 5.988623 -2.496640 1.651323 ESP Fit Center 5434 is at 6.313885 -2.084566 1.324004 ESP Fit Center 5435 is at 6.265475 -1.670385 1.324004 ESP Fit Center 5436 is at 4.002820 -3.805090 1.324004 ESP Fit Center 5437 is at 4.413484 -3.877502 1.324004 ESP Fit Center 5438 is at 4.829779 -3.853255 1.324004 ESP Fit Center 5439 is at 5.229260 -3.733658 1.324004 ESP Fit Center 5440 is at 5.590393 -3.525158 1.324004 ESP Fit Center 5441 is at 5.893707 -3.238996 1.324004 ESP Fit Center 5442 is at 6.122852 -2.890597 1.324004 ESP Fit Center 5443 is at 6.265475 -2.498746 1.324004 ESP Fit Center 5444 is at 6.513491 -2.084566 0.950569 ESP Fit Center 5445 is at 6.469883 -1.669661 0.950569 ESP Fit Center 5446 is at 3.901243 -3.982475 0.950569 ESP Fit Center 5447 is at 4.309316 -4.069213 0.950569 ESP Fit Center 5448 is at 4.726506 -4.069213 0.950569 ESP Fit Center 5449 is at 5.134579 -3.982475 0.950569 ESP Fit Center 5450 is at 5.515701 -3.812788 0.950569 ESP Fit Center 5451 is at 5.853215 -3.567570 0.950569 ESP Fit Center 5452 is at 6.132369 -3.257538 0.950569 ESP Fit Center 5453 is at 6.340964 -2.896241 0.950569 ESP Fit Center 5454 is at 6.469883 -2.499470 0.950569 ESP Fit Center 5455 is at 6.636407 -2.084566 0.545368 ESP Fit Center 5456 is at 6.595701 -1.671268 0.545368 ESP Fit Center 5457 is at 3.707198 -4.041801 0.545368 ESP Fit Center 5458 is at 4.104613 -4.162356 0.545368 ESP Fit Center 5459 is at 4.517911 -4.203062 0.545368 ESP Fit Center 5460 is at 4.931209 -4.162356 0.545368 ESP Fit Center 5461 is at 5.328624 -4.041801 0.545368 ESP Fit Center 5462 is at 5.694884 -3.846031 0.545368 ESP Fit Center 5463 is at 6.015914 -3.582569 0.545368 ESP Fit Center 5464 is at 6.279376 -3.261539 0.545368 ESP Fit Center 5465 is at 6.475146 -2.895279 0.545368 ESP Fit Center 5466 is at 6.595701 -2.497864 0.545368 ESP Fit Center 5467 is at 6.677911 -2.084566 0.123972 ESP Fit Center 5468 is at 6.638877 -1.675783 0.123972 ESP Fit Center 5469 is at 3.811444 -4.125767 0.123972 ESP Fit Center 5470 is at 4.210511 -4.222580 0.123972 ESP Fit Center 5471 is at 4.620688 -4.242119 0.123972 ESP Fit Center 5472 is at 5.027150 -4.183679 0.123972 ESP Fit Center 5473 is at 5.415207 -4.049371 0.123972 ESP Fit Center 5474 is at 5.770834 -3.844050 0.123972 ESP Fit Center 5475 is at 6.081177 -3.575136 0.123972 ESP Fit Center 5476 is at 6.335019 -3.252350 0.123972 ESP Fit Center 5477 is at 6.523186 -2.887357 0.123972 ESP Fit Center 5478 is at 6.638877 -2.493348 0.123972 ESP Fit Center 5479 is at 6.636407 -2.084566 -0.297423 ESP Fit Center 5480 is at 6.595701 -1.671268 -0.297423 ESP Fit Center 5481 is at 3.707198 -4.041801 -0.297423 ESP Fit Center 5482 is at 4.104613 -4.162356 -0.297423 ESP Fit Center 5483 is at 4.517911 -4.203062 -0.297423 ESP Fit Center 5484 is at 4.931209 -4.162356 -0.297423 ESP Fit Center 5485 is at 5.328624 -4.041801 -0.297423 ESP Fit Center 5486 is at 5.694884 -3.846031 -0.297423 ESP Fit Center 5487 is at 6.015914 -3.582569 -0.297423 ESP Fit Center 5488 is at 6.279376 -3.261539 -0.297423 ESP Fit Center 5489 is at 6.475146 -2.895279 -0.297423 ESP Fit Center 5490 is at 6.595701 -2.497864 -0.297423 ESP Fit Center 5491 is at 6.513491 -2.084566 -0.702624 ESP Fit Center 5492 is at 6.469883 -1.669661 -0.702624 ESP Fit Center 5493 is at 3.901243 -3.982475 -0.702624 ESP Fit Center 5494 is at 4.309316 -4.069213 -0.702624 ESP Fit Center 5495 is at 4.726506 -4.069213 -0.702624 ESP Fit Center 5496 is at 5.134579 -3.982475 -0.702624 ESP Fit Center 5497 is at 5.515701 -3.812788 -0.702624 ESP Fit Center 5498 is at 5.853215 -3.567570 -0.702624 ESP Fit Center 5499 is at 6.132369 -3.257538 -0.702624 ESP Fit Center 5500 is at 6.340964 -2.896241 -0.702624 ESP Fit Center 5501 is at 6.469883 -2.499470 -0.702624 ESP Fit Center 5502 is at 6.313885 -2.084566 -1.076059 ESP Fit Center 5503 is at 6.265475 -1.670385 -1.076059 ESP Fit Center 5504 is at 4.002820 -3.805090 -1.076059 ESP Fit Center 5505 is at 4.413484 -3.877502 -1.076059 ESP Fit Center 5506 is at 4.829779 -3.853255 -1.076059 ESP Fit Center 5507 is at 5.229260 -3.733658 -1.076059 ESP Fit Center 5508 is at 5.590393 -3.525158 -1.076059 ESP Fit Center 5509 is at 5.893707 -3.238996 -1.076059 ESP Fit Center 5510 is at 6.122852 -2.890597 -1.076059 ESP Fit Center 5511 is at 6.265475 -2.498746 -1.076059 ESP Fit Center 5512 is at 6.045262 -2.084566 -1.403378 ESP Fit Center 5513 is at 4.006432 -3.523728 -1.403378 ESP Fit Center 5514 is at 4.413681 -3.608356 -1.403378 ESP Fit Center 5515 is at 4.828660 -3.579970 -1.403378 ESP Fit Center 5516 is at 5.220592 -3.440678 -1.403378 ESP Fit Center 5517 is at 5.560409 -3.200808 -1.403378 ESP Fit Center 5518 is at 5.822909 -2.878153 -1.403378 ESP Fit Center 5519 is at 5.988623 -2.496640 -1.403378 ESP Fit Center 5520 is at 4.726294 -3.266366 -1.672002 ESP Fit Center 5521 is at 5.117927 -3.123824 -1.672002 ESP Fit Center 5522 is at 5.437189 -2.855931 -1.672002 ESP Fit Center 5523 is at 5.645572 -2.495001 -1.672002 ESP Fit Center 5524 is at 4.931209 -2.800419 -1.871607 ESP Fit Center 5525 is at 1.767343 -3.204354 2.066922 ESP Fit Center 5526 is at 2.180642 -3.315097 2.066922 ESP Fit Center 5527 is at 1.972258 -3.670301 1.867317 ESP Fit Center 5528 is at 2.389025 -3.670301 1.867317 ESP Fit Center 5529 is at 2.780657 -3.527759 1.867317 ESP Fit Center 5530 is at 2.076411 -4.012291 1.598693 ESP Fit Center 5531 is at 2.491390 -3.983905 1.598693 ESP Fit Center 5532 is at 2.883322 -3.844613 1.598693 ESP Fit Center 5533 is at 3.223140 -3.604743 1.598693 ESP Fit Center 5534 is at 2.076215 -4.281437 1.271374 ESP Fit Center 5535 is at 2.492509 -4.257190 1.271374 ESP Fit Center 5536 is at 2.891991 -4.137593 1.271374 ESP Fit Center 5537 is at 3.253123 -3.929093 1.271374 ESP Fit Center 5538 is at 1.972047 -4.473148 0.897938 ESP Fit Center 5539 is at 2.389236 -4.473148 0.897938 ESP Fit Center 5540 is at 2.797310 -4.386410 0.897938 ESP Fit Center 5541 is at 3.178431 -4.216723 0.897938 ESP Fit Center 5542 is at 3.515945 -3.971505 0.897938 ESP Fit Center 5543 is at 2.180642 -4.606997 0.492737 ESP Fit Center 5544 is at 2.593940 -4.566291 0.492737 ESP Fit Center 5545 is at 2.991355 -4.445736 0.492737 ESP Fit Center 5546 is at 3.357615 -4.249966 0.492737 ESP Fit Center 5547 is at 2.283418 -4.646054 0.071342 ESP Fit Center 5548 is at 2.689881 -4.587614 0.071342 ESP Fit Center 5549 is at 3.077938 -4.453306 0.071342 ESP Fit Center 5550 is at 3.433564 -4.247985 0.071342 ESP Fit Center 5551 is at 2.180642 -4.606997 -0.350053 ESP Fit Center 5552 is at 2.593940 -4.566291 -0.350053 ESP Fit Center 5553 is at 2.991355 -4.445736 -0.350053 ESP Fit Center 5554 is at 3.357615 -4.249966 -0.350053 ESP Fit Center 5555 is at 2.389236 -4.473148 -0.755254 ESP Fit Center 5556 is at 2.797310 -4.386410 -0.755254 ESP Fit Center 5557 is at 3.178431 -4.216723 -0.755254 ESP Fit Center 5558 is at 3.515945 -3.971505 -0.755254 ESP Fit Center 5559 is at 2.076215 -4.281437 -1.128689 ESP Fit Center 5560 is at 2.492509 -4.257190 -1.128689 ESP Fit Center 5561 is at 2.891991 -4.137593 -1.128689 ESP Fit Center 5562 is at 3.253123 -3.929093 -1.128689 ESP Fit Center 5563 is at 2.076411 -4.012291 -1.456008 ESP Fit Center 5564 is at 2.491390 -3.983905 -1.456008 ESP Fit Center 5565 is at 2.883322 -3.844613 -1.456008 ESP Fit Center 5566 is at 1.972258 -3.670301 -1.724632 ESP Fit Center 5567 is at 2.389025 -3.670301 -1.724632 ESP Fit Center 5568 is at 2.780657 -3.527759 -1.724632 ESP Fit Center 5569 is at 1.767343 -3.204354 -1.924238 ESP Fit Center 5570 is at 2.180642 -3.315097 -1.924238 ESP Fit Center 5571 is at 4.062825 2.484676 2.689318 ESP Fit Center 5572 is at 4.485198 2.484676 2.656076 ESP Fit Center 5573 is at 4.274011 2.850462 2.656076 ESP Fit Center 5574 is at 3.851638 2.850462 2.656076 ESP Fit Center 5575 is at 3.640452 2.484676 2.656076 ESP Fit Center 5576 is at 3.851638 2.118891 2.656076 ESP Fit Center 5577 is at 4.274011 2.118891 2.656076 ESP Fit Center 5578 is at 4.897171 2.484676 2.557170 ESP Fit Center 5579 is at 4.785390 2.901849 2.557170 ESP Fit Center 5580 is at 4.479998 3.207241 2.557170 ESP Fit Center 5581 is at 4.062825 3.319022 2.557170 ESP Fit Center 5582 is at 3.645652 3.207241 2.557170 ESP Fit Center 5583 is at 3.340260 2.901849 2.557170 ESP Fit Center 5584 is at 3.228479 2.484676 2.557170 ESP Fit Center 5585 is at 3.340260 2.067504 2.557170 ESP Fit Center 5586 is at 4.479998 1.762112 2.557170 ESP Fit Center 5587 is at 4.785390 2.067504 2.557170 ESP Fit Center 5588 is at 5.288599 2.484676 2.395035 ESP Fit Center 5589 is at 5.214676 2.903916 2.395035 ESP Fit Center 5590 is at 5.001822 3.272589 2.395035 ESP Fit Center 5591 is at 4.675712 3.546228 2.395035 ESP Fit Center 5592 is at 4.275678 3.691829 2.395035 ESP Fit Center 5593 is at 3.849971 3.691829 2.395035 ESP Fit Center 5594 is at 3.449938 3.546228 2.395035 ESP Fit Center 5595 is at 3.123827 3.272589 2.395035 ESP Fit Center 5596 is at 2.910974 2.903916 2.395035 ESP Fit Center 5597 is at 2.837050 2.484676 2.395035 ESP Fit Center 5598 is at 5.001822 1.696764 2.395035 ESP Fit Center 5599 is at 5.214676 2.065437 2.395035 ESP Fit Center 5600 is at 5.649845 2.484676 2.173664 ESP Fit Center 5601 is at 5.595769 2.895428 2.173664 ESP Fit Center 5602 is at 5.437225 3.278187 2.173664 ESP Fit Center 5603 is at 5.185018 3.606869 2.173664 ESP Fit Center 5604 is at 4.856335 3.859076 2.173664 ESP Fit Center 5605 is at 4.473576 4.017620 2.173664 ESP Fit Center 5606 is at 4.062825 4.071697 2.173664 ESP Fit Center 5607 is at 3.652074 4.017620 2.173664 ESP Fit Center 5608 is at 3.269315 3.859076 2.173664 ESP Fit Center 5609 is at 2.940632 3.606869 2.173664 ESP Fit Center 5610 is at 2.688425 3.278187 2.173664 ESP Fit Center 5611 is at 2.529881 2.895428 2.173664 ESP Fit Center 5612 is at 2.475805 2.484676 2.173664 ESP Fit Center 5613 is at 5.437225 1.691166 2.173664 ESP Fit Center 5614 is at 5.595769 2.073925 2.173664 ESP Fit Center 5615 is at 5.555488 3.675036 1.898506 ESP Fit Center 5616 is at 5.253184 3.977340 1.898506 ESP Fit Center 5617 is at 4.891191 4.204796 1.898506 ESP Fit Center 5618 is at 4.487659 4.345997 1.898506 ESP Fit Center 5619 is at 4.062825 4.393865 1.898506 ESP Fit Center 5620 is at 3.637990 4.345997 1.898506 ESP Fit Center 5621 is at 2.342706 3.313042 1.898506 ESP Fit Center 5622 is at 2.201504 2.909511 1.898506 ESP Fit Center 5623 is at 5.782944 1.656311 1.898506 ESP Fit Center 5624 is at 5.329870 4.263992 1.576338 ESP Fit Center 5625 is at 4.970235 4.471627 1.576338 ESP Fit Center 5626 is at 4.577804 4.607449 1.576338 ESP Fit Center 5627 is at 4.166760 4.666548 1.576338 ESP Fit Center 5628 is at 1.966960 3.100078 1.576338 ESP Fit Center 5629 is at 5.265684 4.568089 1.215092 ESP Fit Center 5630 is at 4.885629 4.745312 1.215092 ESP Fit Center 5631 is at 4.480573 4.853846 1.215092 ESP Fit Center 5632 is at 5.467307 4.634397 0.823664 ESP Fit Center 5633 is at 5.094319 4.836247 0.823664 ESP Fit Center 5634 is at 4.693195 4.973953 0.823664 ESP Fit Center 5635 is at 5.273508 4.860776 0.411691 ESP Fit Center 5636 is at 4.886899 5.020915 0.411691 ESP Fit Center 5637 is at 5.352668 4.856660 -0.010682 ESP Fit Center 5638 is at 4.975470 5.025755 -0.010682 ESP Fit Center 5639 is at 4.576881 5.135289 -0.010682 ESP Fit Center 5640 is at 5.273508 4.860776 -0.433055 ESP Fit Center 5641 is at 4.886899 5.020915 -0.433055 ESP Fit Center 5642 is at 5.467307 4.634397 -0.845028 ESP Fit Center 5643 is at 5.094319 4.836247 -0.845028 ESP Fit Center 5644 is at 4.693195 4.973953 -0.845028 ESP Fit Center 5645 is at 5.265684 4.568089 -1.236457 ESP Fit Center 5646 is at 4.885629 4.745312 -1.236457 ESP Fit Center 5647 is at 4.480573 4.853846 -1.236457 ESP Fit Center 5648 is at 5.643710 3.992048 -1.597703 ESP Fit Center 5649 is at 5.329870 4.263992 -1.597703 ESP Fit Center 5650 is at 4.970235 4.471627 -1.597703 ESP Fit Center 5651 is at 4.577804 4.607449 -1.597703 ESP Fit Center 5652 is at 4.166760 4.666548 -1.597703 ESP Fit Center 5653 is at 5.555488 3.675036 -1.919871 ESP Fit Center 5654 is at 5.253184 3.977340 -1.919871 ESP Fit Center 5655 is at 4.891191 4.204796 -1.919871 ESP Fit Center 5656 is at 4.487659 4.345997 -1.919871 ESP Fit Center 5657 is at 4.062825 4.393865 -1.919871 ESP Fit Center 5658 is at 2.201504 2.909511 -1.919871 ESP Fit Center 5659 is at 5.782944 1.656311 -1.919871 ESP Fit Center 5660 is at 5.924146 2.059842 -1.919871 ESP Fit Center 5661 is at 5.649845 2.484676 -2.195028 ESP Fit Center 5662 is at 5.595769 2.895428 -2.195028 ESP Fit Center 5663 is at 5.437225 3.278187 -2.195028 ESP Fit Center 5664 is at 5.185018 3.606869 -2.195028 ESP Fit Center 5665 is at 4.856335 3.859076 -2.195028 ESP Fit Center 5666 is at 4.473576 4.017620 -2.195028 ESP Fit Center 5667 is at 4.062825 4.071697 -2.195028 ESP Fit Center 5668 is at 3.652074 4.017620 -2.195028 ESP Fit Center 5669 is at 3.269315 3.859076 -2.195028 ESP Fit Center 5670 is at 2.940632 3.606869 -2.195028 ESP Fit Center 5671 is at 2.688425 3.278187 -2.195028 ESP Fit Center 5672 is at 2.529881 2.895428 -2.195028 ESP Fit Center 5673 is at 2.475805 2.484676 -2.195028 ESP Fit Center 5674 is at 5.185018 1.362484 -2.195028 ESP Fit Center 5675 is at 5.437225 1.691166 -2.195028 ESP Fit Center 5676 is at 5.595769 2.073925 -2.195028 ESP Fit Center 5677 is at 5.288599 2.484676 -2.416400 ESP Fit Center 5678 is at 5.214676 2.903916 -2.416400 ESP Fit Center 5679 is at 5.001822 3.272589 -2.416400 ESP Fit Center 5680 is at 4.675712 3.546228 -2.416400 ESP Fit Center 5681 is at 4.275678 3.691829 -2.416400 ESP Fit Center 5682 is at 3.849971 3.691829 -2.416400 ESP Fit Center 5683 is at 3.449938 3.546228 -2.416400 ESP Fit Center 5684 is at 3.123827 3.272589 -2.416400 ESP Fit Center 5685 is at 2.910974 2.903916 -2.416400 ESP Fit Center 5686 is at 2.837050 2.484676 -2.416400 ESP Fit Center 5687 is at 4.675712 1.423125 -2.416400 ESP Fit Center 5688 is at 5.001822 1.696764 -2.416400 ESP Fit Center 5689 is at 5.214676 2.065437 -2.416400 ESP Fit Center 5690 is at 4.897171 2.484676 -2.578535 ESP Fit Center 5691 is at 4.785390 2.901849 -2.578535 ESP Fit Center 5692 is at 4.479998 3.207241 -2.578535 ESP Fit Center 5693 is at 4.062825 3.319022 -2.578535 ESP Fit Center 5694 is at 3.645652 3.207241 -2.578535 ESP Fit Center 5695 is at 3.340260 2.901849 -2.578535 ESP Fit Center 5696 is at 3.228479 2.484676 -2.578535 ESP Fit Center 5697 is at 3.340260 2.067504 -2.578535 ESP Fit Center 5698 is at 4.062825 1.650331 -2.578535 ESP Fit Center 5699 is at 4.479998 1.762112 -2.578535 ESP Fit Center 5700 is at 4.785390 2.067504 -2.578535 ESP Fit Center 5701 is at 4.485198 2.484676 -2.677441 ESP Fit Center 5702 is at 4.274011 2.850462 -2.677441 ESP Fit Center 5703 is at 3.851638 2.850462 -2.677441 ESP Fit Center 5704 is at 3.640452 2.484676 -2.677441 ESP Fit Center 5705 is at 3.851638 2.118891 -2.677441 ESP Fit Center 5706 is at 4.274011 2.118891 -2.677441 ESP Fit Center 5707 is at 4.062825 2.484676 -2.710682 ESP Fit Center 5708 is at 2.978623 4.033105 1.944548 ESP Fit Center 5709 is at 2.676067 3.730549 1.944548 ESP Fit Center 5710 is at 3.600304 4.499052 1.744942 ESP Fit Center 5711 is at 3.183537 4.499052 1.744942 ESP Fit Center 5712 is at 2.791905 4.356509 1.744942 ESP Fit Center 5713 is at 2.472643 4.088617 1.744942 ESP Fit Center 5714 is at 2.264260 3.727686 1.744942 ESP Fit Center 5715 is at 3.702669 4.812656 1.476318 ESP Fit Center 5716 is at 3.287691 4.841041 1.476318 ESP Fit Center 5717 is at 2.880442 4.756414 1.476318 ESP Fit Center 5718 is at 2.511128 4.565051 1.476318 ESP Fit Center 5719 is at 2.207138 4.281144 1.476318 ESP Fit Center 5720 is at 1.991018 3.925749 1.476318 ESP Fit Center 5721 is at 1.878796 3.525225 1.476318 ESP Fit Center 5722 is at 4.103270 4.966344 1.148999 ESP Fit Center 5723 is at 3.703788 5.085941 1.148999 ESP Fit Center 5724 is at 3.287494 5.110187 1.148999 ESP Fit Center 5725 is at 2.876830 5.037776 1.148999 ESP Fit Center 5726 is at 2.493934 4.872611 1.148999 ESP Fit Center 5727 is at 2.159448 4.623596 1.148999 ESP Fit Center 5728 is at 1.891406 4.304155 1.148999 ESP Fit Center 5729 is at 1.704257 3.931511 1.148999 ESP Fit Center 5730 is at 1.608090 3.525751 1.148999 ESP Fit Center 5731 is at 4.008589 5.215160 0.775564 ESP Fit Center 5732 is at 3.600516 5.301899 0.775564 ESP Fit Center 5733 is at 3.183326 5.301899 0.775564 ESP Fit Center 5734 is at 2.775253 5.215160 0.775564 ESP Fit Center 5735 is at 2.394131 5.045474 0.775564 ESP Fit Center 5736 is at 2.056617 4.800256 0.775564 ESP Fit Center 5737 is at 1.777463 4.490224 0.775564 ESP Fit Center 5738 is at 1.568868 4.128927 0.775564 ESP Fit Center 5739 is at 1.439949 3.732156 0.775564 ESP Fit Center 5740 is at 4.202634 5.274486 0.370363 ESP Fit Center 5741 is at 3.805219 5.395041 0.370363 ESP Fit Center 5742 is at 3.391921 5.435747 0.370363 ESP Fit Center 5743 is at 2.978623 5.395041 0.370363 ESP Fit Center 5744 is at 2.581207 5.274486 0.370363 ESP Fit Center 5745 is at 2.214947 5.078716 0.370363 ESP Fit Center 5746 is at 1.893918 4.815254 0.370363 ESP Fit Center 5747 is at 1.630456 4.494225 0.370363 ESP Fit Center 5748 is at 1.434685 4.127965 0.370363 ESP Fit Center 5749 is at 4.289217 5.282056 -0.051032 ESP Fit Center 5750 is at 3.901160 5.416364 -0.051032 ESP Fit Center 5751 is at 3.494698 5.474805 -0.051032 ESP Fit Center 5752 is at 3.084521 5.455266 -0.051032 ESP Fit Center 5753 is at 2.685454 5.358453 -0.051032 ESP Fit Center 5754 is at 2.311921 5.187866 -0.051032 ESP Fit Center 5755 is at 1.977422 4.949670 -0.051032 ESP Fit Center 5756 is at 1.694046 4.652475 -0.051032 ESP Fit Center 5757 is at 1.472036 4.307020 -0.051032 ESP Fit Center 5758 is at 1.319416 3.925794 -0.051032 ESP Fit Center 5759 is at 4.202634 5.274486 -0.472427 ESP Fit Center 5760 is at 3.805219 5.395041 -0.472427 ESP Fit Center 5761 is at 3.391921 5.435747 -0.472427 ESP Fit Center 5762 is at 2.978623 5.395041 -0.472427 ESP Fit Center 5763 is at 2.581207 5.274486 -0.472427 ESP Fit Center 5764 is at 2.214947 5.078716 -0.472427 ESP Fit Center 5765 is at 1.893918 4.815254 -0.472427 ESP Fit Center 5766 is at 1.630456 4.494225 -0.472427 ESP Fit Center 5767 is at 1.434685 4.127965 -0.472427 ESP Fit Center 5768 is at 4.389711 5.045474 -0.877628 ESP Fit Center 5769 is at 4.008589 5.215160 -0.877628 ESP Fit Center 5770 is at 3.600516 5.301899 -0.877628 ESP Fit Center 5771 is at 3.183326 5.301899 -0.877628 ESP Fit Center 5772 is at 2.775253 5.215160 -0.877628 ESP Fit Center 5773 is at 2.394131 5.045474 -0.877628 ESP Fit Center 5774 is at 2.056617 4.800256 -0.877628 ESP Fit Center 5775 is at 1.777463 4.490224 -0.877628 ESP Fit Center 5776 is at 1.568868 4.128927 -0.877628 ESP Fit Center 5777 is at 1.439949 3.732156 -0.877628 ESP Fit Center 5778 is at 4.103270 4.966344 -1.251064 ESP Fit Center 5779 is at 3.703788 5.085941 -1.251064 ESP Fit Center 5780 is at 3.287494 5.110187 -1.251064 ESP Fit Center 5781 is at 2.876830 5.037776 -1.251064 ESP Fit Center 5782 is at 2.493934 4.872611 -1.251064 ESP Fit Center 5783 is at 2.159448 4.623596 -1.251064 ESP Fit Center 5784 is at 1.891406 4.304155 -1.251064 ESP Fit Center 5785 is at 1.704257 3.931511 -1.251064 ESP Fit Center 5786 is at 1.608090 3.525751 -1.251064 ESP Fit Center 5787 is at 3.702669 4.812656 -1.578383 ESP Fit Center 5788 is at 3.287691 4.841041 -1.578383 ESP Fit Center 5789 is at 2.880442 4.756414 -1.578383 ESP Fit Center 5790 is at 2.511128 4.565051 -1.578383 ESP Fit Center 5791 is at 2.207138 4.281144 -1.578383 ESP Fit Center 5792 is at 1.991018 3.925749 -1.578383 ESP Fit Center 5793 is at 1.878796 3.525225 -1.578383 ESP Fit Center 5794 is at 3.600304 4.499052 -1.847007 ESP Fit Center 5795 is at 3.183537 4.499052 -1.847007 ESP Fit Center 5796 is at 2.791905 4.356509 -1.847007 ESP Fit Center 5797 is at 2.472643 4.088617 -1.847007 ESP Fit Center 5798 is at 2.264260 3.727686 -1.847007 ESP Fit Center 5799 is at 2.191889 3.317251 -1.847007 ESP Fit Center 5800 is at 3.391921 4.143847 -2.046612 ESP Fit Center 5801 is at 2.978623 4.033105 -2.046612 ESP Fit Center 5802 is at 2.676067 3.730549 -2.046612 ESP Fit Center 5803 is at 5.947099 2.650185 2.009262 ESP Fit Center 5804 is at 5.836356 3.063483 2.009262 ESP Fit Center 5805 is at 6.320534 2.650185 1.809656 ESP Fit Center 5806 is at 6.248163 3.060620 1.809656 ESP Fit Center 5807 is at 6.039780 3.421551 1.809656 ESP Fit Center 5808 is at 5.720518 3.689443 1.809656 ESP Fit Center 5809 is at 6.039780 1.878820 1.809656 ESP Fit Center 5810 is at 6.248163 2.239750 1.809656 ESP Fit Center 5811 is at 6.647853 2.650185 1.541033 ESP Fit Center 5812 is at 6.591215 3.062259 1.541033 ESP Fit Center 5813 is at 6.425501 3.443772 1.541033 ESP Fit Center 5814 is at 6.163001 3.766428 1.541033 ESP Fit Center 5815 is at 5.823183 4.006297 1.541033 ESP Fit Center 5816 is at 6.425501 1.856598 1.541033 ESP Fit Center 5817 is at 6.591215 2.238111 1.541033 ESP Fit Center 5818 is at 6.916477 2.650185 1.213714 ESP Fit Center 5819 is at 6.868066 3.064365 1.213714 ESP Fit Center 5820 is at 6.725444 3.456217 1.213714 ESP Fit Center 5821 is at 6.496299 3.804615 1.213714 ESP Fit Center 5822 is at 6.192984 4.090778 1.213714 ESP Fit Center 5823 is at 5.831852 4.299278 1.213714 ESP Fit Center 5824 is at 6.725444 1.844153 1.213714 ESP Fit Center 5825 is at 6.868066 2.236005 1.213714 ESP Fit Center 5826 is at 7.116082 2.650185 0.840278 ESP Fit Center 5827 is at 7.072474 3.065090 0.840278 ESP Fit Center 5828 is at 6.943555 3.461861 0.840278 ESP Fit Center 5829 is at 6.734961 3.823158 0.840278 ESP Fit Center 5830 is at 6.455806 4.133190 0.840278 ESP Fit Center 5831 is at 6.118292 4.378408 0.840278 ESP Fit Center 5832 is at 5.737171 4.548094 0.840278 ESP Fit Center 5833 is at 6.943555 1.838510 0.840278 ESP Fit Center 5834 is at 7.072474 2.235281 0.840278 ESP Fit Center 5835 is at 7.238999 2.650185 0.435077 ESP Fit Center 5836 is at 7.198292 3.063483 0.435077 ESP Fit Center 5837 is at 7.077738 3.460899 0.435077 ESP Fit Center 5838 is at 6.881968 3.827159 0.435077 ESP Fit Center 5839 is at 6.618506 4.148188 0.435077 ESP Fit Center 5840 is at 6.297476 4.411650 0.435077 ESP Fit Center 5841 is at 5.931216 4.607420 0.435077 ESP Fit Center 5842 is at 5.533801 4.727975 0.435077 ESP Fit Center 5843 is at 7.077738 1.839472 0.435077 ESP Fit Center 5844 is at 7.198292 2.236887 0.435077 ESP Fit Center 5845 is at 7.280503 2.650185 0.013682 ESP Fit Center 5846 is at 7.241469 3.058968 0.013682 ESP Fit Center 5847 is at 7.125777 3.452976 0.013682 ESP Fit Center 5848 is at 6.937610 3.817969 0.013682 ESP Fit Center 5849 is at 6.683768 4.140756 0.013682 ESP Fit Center 5850 is at 6.373425 4.409669 0.013682 ESP Fit Center 5851 is at 6.017799 4.614990 0.013682 ESP Fit Center 5852 is at 5.629742 4.749298 0.013682 ESP Fit Center 5853 is at 7.125777 1.847394 0.013682 ESP Fit Center 5854 is at 7.241469 2.241402 0.013682 ESP Fit Center 5855 is at 7.238999 2.650185 -0.407713 ESP Fit Center 5856 is at 7.198292 3.063483 -0.407713 ESP Fit Center 5857 is at 7.077738 3.460899 -0.407713 ESP Fit Center 5858 is at 6.881968 3.827159 -0.407713 ESP Fit Center 5859 is at 6.618506 4.148188 -0.407713 ESP Fit Center 5860 is at 6.297476 4.411650 -0.407713 ESP Fit Center 5861 is at 5.931216 4.607420 -0.407713 ESP Fit Center 5862 is at 5.533801 4.727975 -0.407713 ESP Fit Center 5863 is at 7.077738 1.839472 -0.407713 ESP Fit Center 5864 is at 7.198292 2.236887 -0.407713 ESP Fit Center 5865 is at 7.116082 2.650185 -0.812914 ESP Fit Center 5866 is at 7.072474 3.065090 -0.812914 ESP Fit Center 5867 is at 6.943555 3.461861 -0.812914 ESP Fit Center 5868 is at 6.734961 3.823158 -0.812914 ESP Fit Center 5869 is at 6.455806 4.133190 -0.812914 ESP Fit Center 5870 is at 6.118292 4.378408 -0.812914 ESP Fit Center 5871 is at 5.737171 4.548094 -0.812914 ESP Fit Center 5872 is at 6.943555 1.838510 -0.812914 ESP Fit Center 5873 is at 7.072474 2.235281 -0.812914 ESP Fit Center 5874 is at 6.916477 2.650185 -1.186350 ESP Fit Center 5875 is at 6.868066 3.064365 -1.186350 ESP Fit Center 5876 is at 6.725444 3.456217 -1.186350 ESP Fit Center 5877 is at 6.496299 3.804615 -1.186350 ESP Fit Center 5878 is at 6.192984 4.090778 -1.186350 ESP Fit Center 5879 is at 5.831852 4.299278 -1.186350 ESP Fit Center 5880 is at 6.725444 1.844153 -1.186350 ESP Fit Center 5881 is at 6.868066 2.236005 -1.186350 ESP Fit Center 5882 is at 6.647853 2.650185 -1.513669 ESP Fit Center 5883 is at 6.591215 3.062259 -1.513669 ESP Fit Center 5884 is at 6.425501 3.443772 -1.513669 ESP Fit Center 5885 is at 6.163001 3.766428 -1.513669 ESP Fit Center 5886 is at 5.823183 4.006297 -1.513669 ESP Fit Center 5887 is at 6.163001 1.533942 -1.513669 ESP Fit Center 5888 is at 6.425501 1.856598 -1.513669 ESP Fit Center 5889 is at 6.591215 2.238111 -1.513669 ESP Fit Center 5890 is at 6.320534 2.650185 -1.782292 ESP Fit Center 5891 is at 6.248163 3.060620 -1.782292 ESP Fit Center 5892 is at 6.039780 3.421551 -1.782292 ESP Fit Center 5893 is at 5.720518 3.689443 -1.782292 ESP Fit Center 5894 is at 6.039780 1.878820 -1.782292 ESP Fit Center 5895 is at 6.248163 2.239750 -1.782292 ESP Fit Center 5896 is at 5.947099 2.650185 -1.981898 ESP Fit Center 5897 is at 5.836356 3.063483 -1.981898 ESP Fit Center 5898 is at -5.388306 3.162367 -0.782997 ESP Fit Center 5899 is at -3.609620 0.400817 -2.924262 ESP Fit Center 5900 is at -3.219563 0.258848 -2.924262 ESP Fit Center 5901 is at -3.712971 1.031198 -3.061380 ESP Fit Center 5902 is at -3.416714 0.734941 -3.061380 ESP Fit Center 5903 is at -3.012019 0.626503 -3.061380 ESP Fit Center 5904 is at -3.231814 1.951295 4.258118 ESP Fit Center 5905 is at -2.823314 1.951295 4.230176 ESP Fit Center 5906 is at -3.027564 2.305067 4.230176 ESP Fit Center 5907 is at -3.436064 2.305067 4.230176 ESP Fit Center 5908 is at -3.640314 1.951295 4.230176 ESP Fit Center 5909 is at -3.436064 1.597524 4.230176 ESP Fit Center 5910 is at -3.027564 1.597524 4.230176 ESP Fit Center 5911 is at -2.422424 1.951295 4.146870 ESP Fit Center 5912 is at -2.530862 2.355990 4.146870 ESP Fit Center 5913 is at -2.827119 2.652248 4.146870 ESP Fit Center 5914 is at -3.231814 2.760686 4.146870 ESP Fit Center 5915 is at -3.636509 2.652248 4.146870 ESP Fit Center 5916 is at -3.932767 2.355990 4.146870 ESP Fit Center 5917 is at -4.041204 1.951295 4.146870 ESP Fit Center 5918 is at -2.827119 1.250343 4.146870 ESP Fit Center 5919 is at -2.530862 1.546600 4.146870 ESP Fit Center 5920 is at -2.634212 2.986372 4.009752 ESP Fit Center 5921 is at -3.024269 3.128341 4.009752 ESP Fit Center 5922 is at -3.439359 3.128341 4.009752 ESP Fit Center 5923 is at -3.829416 2.986372 4.009752 ESP Fit Center 5924 is at -4.147393 2.719557 4.009752 ESP Fit Center 5925 is at -4.354938 2.360079 4.009752 ESP Fit Center 5926 is at -4.427017 1.951295 4.009752 ESP Fit Center 5927 is at -2.634212 0.916219 4.009752 ESP Fit Center 5928 is at -2.316235 1.183033 4.009752 ESP Fit Center 5929 is at -2.108690 1.542512 4.009752 ESP Fit Center 5930 is at -2.514687 3.335288 3.821376 ESP Fit Center 5931 is at -2.914677 3.477444 3.821376 ESP Fit Center 5932 is at -3.338187 3.506413 3.821376 ESP Fit Center 5933 is at -3.753808 3.420046 3.821376 ESP Fit Center 5934 is at -4.130716 3.224749 3.821376 ESP Fit Center 5935 is at -4.440956 2.935005 3.821376 ESP Fit Center 5936 is at -4.661519 2.572304 3.821376 ESP Fit Center 5937 is at -4.776048 2.163545 3.821376 ESP Fit Center 5938 is at -2.167883 0.812103 3.821376 ESP Fit Center 5939 is at -1.899986 1.141393 3.821376 ESP Fit Center 5940 is at -2.725312 3.775550 3.585252 ESP Fit Center 5941 is at -3.129315 3.841783 3.585252 ESP Fit Center 5942 is at -3.538110 3.819618 3.585252 ESP Fit Center 5943 is at -3.932583 3.710093 3.585252 ESP Fit Center 5944 is at -4.294289 3.518329 3.585252 ESP Fit Center 5945 is at -4.606315 3.253292 3.585252 ESP Fit Center 5946 is at -4.854071 2.927375 3.585252 ESP Fit Center 5947 is at -5.025972 2.555817 3.585252 ESP Fit Center 5948 is at -5.113980 2.155993 3.585252 ESP Fit Center 5949 is at -2.006141 0.508321 3.585252 ESP Fit Center 5950 is at -1.724600 0.805541 3.585252 ESP Fit Center 5951 is at -2.714911 4.082000 3.305777 ESP Fit Center 5952 is at -3.127490 4.141320 3.305777 ESP Fit Center 5953 is at -3.543841 4.121487 3.305777 ESP Fit Center 5954 is at -5.180593 2.955961 3.305777 ESP Fit Center 5955 is at -5.335510 2.568996 3.305777 ESP Fit Center 5956 is at -5.414394 2.159706 3.305777 ESP Fit Center 5957 is at -1.960035 0.165331 3.305777 ESP Fit Center 5958 is at -1.645022 0.438292 3.305777 ESP Fit Center 5959 is at -2.715458 4.347195 2.988159 ESP Fit Center 5960 is at -3.127795 4.399997 2.988159 ESP Fit Center 5961 is at -5.603640 2.568871 2.988159 ESP Fit Center 5962 is at -5.673894 2.159147 2.988159 ESP Fit Center 5963 is at -1.946784 -0.135726 2.988159 ESP Fit Center 5964 is at -1.612560 0.111465 2.988159 ESP Fit Center 5965 is at -1.324919 0.411585 2.988159 ESP Fit Center 5966 is at -2.408699 4.484582 2.638313 ESP Fit Center 5967 is at -2.815127 4.582157 2.638313 ESP Fit Center 5968 is at -5.862676 2.367983 2.638313 ESP Fit Center 5969 is at -5.895470 1.951295 2.638313 ESP Fit Center 5970 is at -2.516826 4.686162 2.262757 ESP Fit Center 5971 is at -6.051056 2.157637 2.262757 ESP Fit Center 5972 is at -6.051056 1.744953 2.262757 ESP Fit Center 5973 is at -2.324153 4.744788 1.868486 ESP Fit Center 5974 is at -2.721766 4.843924 1.868486 ESP Fit Center 5975 is at -6.161911 2.156188 1.868486 ESP Fit Center 5976 is at -6.161911 1.746403 1.868486 ESP Fit Center 5977 is at -6.104880 1.340606 1.868486 ESP Fit Center 5978 is at -1.919767 4.641392 1.462845 ESP Fit Center 5979 is at -2.306924 4.797813 1.462845 ESP Fit Center 5980 is at -6.217530 2.160077 1.462845 ESP Fit Center 5981 is at -6.217530 1.742514 1.462845 ESP Fit Center 5982 is at -6.159416 1.329014 1.462845 ESP Fit Center 5983 is at -1.558146 4.432610 1.053390 ESP Fit Center 5984 is at -1.919767 4.641392 1.053390 ESP Fit Center 5985 is at -2.306924 4.797813 1.053390 ESP Fit Center 5986 is at -6.217530 2.160077 1.053390 ESP Fit Center 5987 is at -6.217530 1.742514 1.053390 ESP Fit Center 5988 is at -6.159416 1.329014 1.053390 ESP Fit Center 5989 is at -6.044320 0.927627 1.053390 ESP Fit Center 5990 is at -5.874482 0.546164 1.053390 ESP Fit Center 5991 is at -6.161911 2.156188 0.647750 ESP Fit Center 5992 is at -6.161911 1.746403 0.647750 ESP Fit Center 5993 is at -6.104880 1.340606 0.647750 ESP Fit Center 5994 is at -6.051056 2.157637 0.253479 ESP Fit Center 5995 is at -0.815612 3.987464 0.813270 ESP Fit Center 5996 is at -1.130140 4.260004 0.813270 ESP Fit Center 5997 is at -1.490562 4.468094 0.813270 ESP Fit Center 5998 is at -1.883852 4.604213 0.813270 ESP Fit Center 5999 is at -0.513322 4.000145 0.467498 ESP Fit Center 6000 is at -0.797908 4.297076 0.467498 ESP Fit Center 6001 is at -1.128581 4.541641 0.467498 ESP Fit Center 6002 is at -1.495830 4.726804 0.467498 ESP Fit Center 6003 is at -0.291299 4.008823 0.090453 ESP Fit Center 6004 is at -0.556923 4.319829 0.090453 ESP Fit Center 6005 is at -0.867928 4.585452 0.090453 ESP Fit Center 6006 is at -1.216657 4.799153 0.090453 ESP Fit Center 6007 is at -1.594523 4.955671 0.090453 ESP Fit Center 6008 is at -0.167177 4.047296 -0.309443 ESP Fit Center 6009 is at -0.433080 4.369723 -0.309443 ESP Fit Center 6010 is at -0.745086 4.647782 -0.309443 ESP Fit Center 6011 is at -1.095880 4.874954 -0.309443 ESP Fit Center 6012 is at -1.477241 5.045915 -0.309443 ESP Fit Center 6013 is at -0.092959 4.049678 -0.723257 ESP Fit Center 6014 is at -0.353153 4.375951 -0.723257 ESP Fit Center 6015 is at -0.659069 4.659800 -0.723257 ESP Fit Center 6016 is at -1.003874 4.894883 -0.723257 ESP Fit Center 6017 is at -1.379864 5.075951 -0.723257 ESP Fit Center 6018 is at 0.115700 3.688270 -1.141746 ESP Fit Center 6019 is at -0.092959 4.049678 -1.141746 ESP Fit Center 6020 is at -0.353153 4.375951 -1.141746 ESP Fit Center 6021 is at -0.659069 4.659800 -1.141746 ESP Fit Center 6022 is at -1.003874 4.894883 -1.141746 ESP Fit Center 6023 is at -1.379864 5.075951 -1.141746 ESP Fit Center 6024 is at 0.202621 3.300429 -1.555560 ESP Fit Center 6025 is at 0.046392 3.688058 -1.555560 ESP Fit Center 6026 is at -0.167177 4.047296 -1.555560 ESP Fit Center 6027 is at -0.433080 4.369723 -1.555560 ESP Fit Center 6028 is at -0.745086 4.647782 -1.555560 ESP Fit Center 6029 is at -1.095880 4.874954 -1.555560 ESP Fit Center 6030 is at -1.477241 5.045915 -1.555560 ESP Fit Center 6031 is at 0.174398 2.884531 -1.955457 ESP Fit Center 6032 is at 0.078919 3.282229 -1.955457 ESP Fit Center 6033 is at -0.077598 3.660095 -1.955457 ESP Fit Center 6034 is at -0.291299 4.008823 -1.955457 ESP Fit Center 6035 is at -0.556923 4.319829 -1.955457 ESP Fit Center 6036 is at -0.867928 4.585452 -1.955457 ESP Fit Center 6037 is at -1.216657 4.799153 -1.955457 ESP Fit Center 6038 is at -1.594523 4.955671 -1.955457 ESP Fit Center 6039 is at 0.024912 2.476793 -2.332502 ESP Fit Center 6040 is at -0.009967 2.886598 -2.332502 ESP Fit Center 6041 is at -0.113603 3.284614 -2.332502 ESP Fit Center 6042 is at -0.283012 3.659390 -2.332502 ESP Fit Center 6043 is at -0.513322 4.000145 -2.332502 ESP Fit Center 6044 is at -0.797908 4.297076 -2.332502 ESP Fit Center 6045 is at -1.128581 4.541641 -2.332502 ESP Fit Center 6046 is at -1.495830 4.726804 -2.332502 ESP Fit Center 6047 is at -0.210831 2.476793 -2.678273 ESP Fit Center 6048 is at -0.250391 2.891088 -2.678273 ESP Fit Center 6049 is at -0.367642 3.290409 -2.678273 ESP Fit Center 6050 is at -0.558347 3.660325 -2.678273 ESP Fit Center 6051 is at -0.815612 3.987464 -2.678273 ESP Fit Center 6052 is at -1.130140 4.260004 -2.678273 ESP Fit Center 6053 is at -1.490562 4.468094 -2.678273 ESP Fit Center 6054 is at -1.883852 4.604213 -2.678273 ESP Fit Center 6055 is at -4.579174 2.684883 -2.678273 ESP Fit Center 6056 is at -4.579174 2.268703 -2.678273 ESP Fit Center 6057 is at -0.250391 2.062497 -2.678273 ESP Fit Center 6058 is at -0.495475 2.476793 -2.985047 ESP Fit Center 6059 is at -0.540001 2.886200 -2.985047 ESP Fit Center 6060 is at -0.671496 3.276465 -2.985047 ESP Fit Center 6061 is at -0.883813 3.629337 -2.985047 ESP Fit Center 6062 is at -1.167022 3.928318 -2.985047 ESP Fit Center 6063 is at -1.507883 4.159427 -2.985047 ESP Fit Center 6064 is at -1.890456 4.311858 -2.985047 ESP Fit Center 6065 is at -2.296852 4.378483 -2.985047 ESP Fit Center 6066 is at -4.293278 2.682704 -2.985047 ESP Fit Center 6067 is at -4.293278 2.270882 -2.985047 ESP Fit Center 6068 is at -4.204749 1.868688 -2.985047 ESP Fit Center 6069 is at -0.883813 1.324248 -2.985047 ESP Fit Center 6070 is at -0.671496 1.677121 -2.985047 ESP Fit Center 6071 is at -0.540001 2.067385 -2.985047 ESP Fit Center 6072 is at -0.822663 2.476793 -3.245970 ESP Fit Center 6073 is at -0.876408 2.885027 -3.245970 ESP Fit Center 6074 is at -1.033980 3.265441 -3.245970 ESP Fit Center 6075 is at -1.284642 3.592109 -3.245970 ESP Fit Center 6076 is at -1.611311 3.842771 -3.245970 ESP Fit Center 6077 is at -1.991725 4.000344 -3.245970 ESP Fit Center 6078 is at -2.399959 4.054089 -3.245970 ESP Fit Center 6079 is at -2.808193 4.000344 -3.245970 ESP Fit Center 6080 is at -3.765937 3.265441 -3.245970 ESP Fit Center 6081 is at -3.923510 2.885027 -3.245970 ESP Fit Center 6082 is at -3.977255 2.476793 -3.245970 ESP Fit Center 6083 is at -3.923510 2.068558 -3.245970 ESP Fit Center 6084 is at -3.765937 1.688145 -3.245970 ESP Fit Center 6085 is at -3.515276 1.361476 -3.245970 ESP Fit Center 6086 is at -3.188607 1.110814 -3.245970 ESP Fit Center 6087 is at -2.808193 0.953242 -3.245970 ESP Fit Center 6088 is at -2.399959 0.899497 -3.245970 ESP Fit Center 6089 is at -1.991725 0.953242 -3.245970 ESP Fit Center 6090 is at -1.611311 1.110814 -3.245970 ESP Fit Center 6091 is at -1.284642 1.361476 -3.245970 ESP Fit Center 6092 is at -1.033980 1.688145 -3.245970 ESP Fit Center 6093 is at -0.876408 2.068558 -3.245970 ESP Fit Center 6094 is at -1.185084 2.476793 -3.455215 ESP Fit Center 6095 is at -1.258350 2.892304 -3.455215 ESP Fit Center 6096 is at -1.469311 3.257699 -3.455215 ESP Fit Center 6097 is at -1.792522 3.528905 -3.455215 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ESP Fit Center 6316 is at -1.245969 -1.537517 2.871792 ESP Fit Center 6317 is at -0.949712 -2.643165 2.871792 ESP Fit Center 6318 is at -0.545017 -2.751603 2.871792 ESP Fit Center 6319 is at -0.140322 -2.643165 2.871792 ESP Fit Center 6320 is at 0.155936 -2.346907 2.871792 ESP Fit Center 6321 is at 0.650187 -1.942212 2.734674 ESP Fit Center 6322 is at -1.142618 -0.907136 2.734674 ESP Fit Center 6323 is at -1.142618 -2.977289 2.734674 ESP Fit Center 6324 is at -0.752562 -3.119258 2.734674 ESP Fit Center 6325 is at 0.578107 -2.350996 2.734674 ESP Fit Center 6326 is at -1.067011 -3.410963 2.546299 ESP Fit Center 6327 is at 1.013735 -1.942212 -2.580218 ESP Fit Center 6328 is at 0.650187 -1.942212 -2.768594 ESP Fit Center 6329 is at -1.142618 -0.907136 -2.768594 ESP Fit Center 6330 is at -0.752562 -3.119258 -2.768594 ESP Fit Center 6331 is at -0.337472 -3.119258 -2.768594 ESP Fit Center 6332 is at 0.370562 -2.710474 -2.768594 ESP Fit Center 6333 is at 0.578107 -2.350996 -2.768594 ESP Fit Center 6334 is at 0.264374 -1.942212 -2.905712 ESP Fit Center 6335 is at 0.155936 -1.537517 -2.905712 ESP Fit Center 6336 is at -0.949712 -1.241260 -2.905712 ESP Fit Center 6337 is at -0.949712 -2.643165 -2.905712 ESP Fit Center 6338 is at -0.545017 -2.751603 -2.905712 ESP Fit Center 6339 is at -0.140322 -2.643165 -2.905712 ESP Fit Center 6340 is at 0.155936 -2.346907 -2.905712 ESP Fit Center 6341 is at -0.136517 -1.942212 -2.989018 ESP Fit Center 6342 is at -0.340767 -1.588441 -2.989018 ESP Fit Center 6343 is at -0.749267 -1.588441 -2.989018 ESP Fit Center 6344 is at -0.953517 -1.942212 -2.989018 ESP Fit Center 6345 is at -0.749267 -2.295984 -2.989018 ESP Fit Center 6346 is at -0.340767 -2.295984 -2.989018 ESP Fit Center 6347 is at -0.545017 -1.942212 -3.016960 ESP Fit Center 6348 is at -1.865087 -2.086751 2.952641 ESP Fit Center 6349 is at -1.456587 -2.086751 2.924699 ESP Fit Center 6350 is at -1.660837 -1.732979 2.924699 ESP Fit Center 6351 is at -2.069337 -1.732979 2.924699 ESP Fit Center 6352 is at -2.273587 -2.086751 2.924699 ESP Fit Center 6353 is at -2.069337 -2.440522 2.924699 ESP Fit Center 6354 is at -1.660837 -2.440522 2.924699 ESP Fit Center 6355 is at -1.460392 -1.385798 2.841393 ESP Fit Center 6356 is at -1.865087 -1.277360 2.841393 ESP Fit Center 6357 is at -2.566040 -1.682056 2.841393 ESP Fit Center 6358 is at -2.674477 -2.086751 2.841393 ESP Fit Center 6359 is at -2.566040 -2.491446 2.841393 ESP Fit Center 6360 is at -2.269782 -2.787703 2.841393 ESP Fit Center 6361 is at -1.865087 -2.896141 2.841393 ESP Fit Center 6362 is at -1.460392 -2.787703 2.841393 ESP Fit Center 6363 is at -3.060290 -2.086751 2.704275 ESP Fit Center 6364 is at -2.988211 -2.495534 2.704275 ESP Fit Center 6365 is at -2.780666 -2.855013 2.704275 ESP Fit Center 6366 is at -2.462689 -3.121827 2.704275 ESP Fit Center 6367 is at -2.072632 -3.263796 2.704275 ESP Fit Center 6368 is at -1.657542 -3.263796 2.704275 ESP Fit Center 6369 is at -1.267485 -3.121827 2.704275 ESP Fit Center 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6622 is at -5.813439 -0.925701 -2.180641 ESP Fit Center 6623 is at -5.813439 -1.337523 -2.180641 ESP Fit Center 6624 is at -5.724910 -1.739716 -2.180641 ESP Fit Center 6625 is at -5.551990 -2.113476 -2.180641 ESP Fit Center 6626 is at -5.302766 -2.441324 -2.180641 ESP Fit Center 6627 is at -4.988892 -2.707932 -2.180641 ESP Fit Center 6628 is at -4.625042 -2.900833 -2.180641 ESP Fit Center 6629 is at -4.228231 -3.011007 -2.180641 ESP Fit Center 6630 is at -3.817013 -3.033302 -2.180641 ESP Fit Center 6631 is at -5.035437 -0.016295 -2.441564 ESP Fit Center 6632 is at -5.286098 -0.342964 -2.441564 ESP Fit Center 6633 is at -5.443671 -0.723378 -2.441564 ESP Fit Center 6634 is at -5.497416 -1.131612 -2.441564 ESP Fit Center 6635 is at -5.443671 -1.539846 -2.441564 ESP Fit Center 6636 is at -5.286098 -1.920260 -2.441564 ESP Fit Center 6637 is at -5.035437 -2.246929 -2.441564 ESP Fit Center 6638 is at -4.708768 -2.497590 -2.441564 ESP Fit Center 6639 is at -4.328354 -2.655163 -2.441564 ESP Fit Center 6640 is at -3.920120 -2.708908 -2.441564 ESP Fit Center 6641 is at -4.527557 -0.079500 -2.650809 ESP Fit Center 6642 is at -4.850768 -0.350706 -2.650809 ESP Fit Center 6643 is at -5.061728 -0.716100 -2.650809 ESP Fit Center 6644 is at -5.134994 -1.131612 -2.650809 ESP Fit Center 6645 is at -5.061728 -1.547123 -2.650809 ESP Fit Center 6646 is at -4.850768 -1.912518 -2.650809 ESP Fit Center 6647 is at -4.527557 -2.183724 -2.650809 ESP Fit Center 6648 is at -4.131081 -2.328030 -2.650809 ESP Fit Center 6649 is at -3.709159 -2.328030 -2.650809 ESP Fit Center 6650 is at -3.920120 -0.306297 -2.803700 ESP Fit Center 6651 is at -4.332777 -0.416869 -2.803700 ESP Fit Center 6652 is at -4.634863 -0.718955 -2.803700 ESP Fit Center 6653 is at -4.745434 -1.131612 -2.803700 ESP Fit Center 6654 is at -4.634863 -1.544269 -2.803700 ESP Fit Center 6655 is at -4.332777 -1.846355 -2.803700 ESP Fit Center 6656 is at -3.920120 -1.956926 -2.803700 ESP Fit Center 6657 is at -4.128779 -0.770204 -2.896822 ESP Fit Center 6658 is at -4.337438 -1.131612 -2.896822 ESP Fit Center 6659 is at -4.128779 -1.493020 -2.896822 ESP Fit Center 6660 is at -3.711461 -1.493020 -2.896822 ESP Fit Center 6661 is at -3.920120 -1.131612 -2.928096 ESP Fit Center 6662 is at -1.744672 -0.407848 2.768176 ESP Fit Center 6663 is at -1.551765 -0.741972 -2.872209 ESP Fit Center 6664 is at -1.448415 0.697799 -3.009327 ESP Fit Center 6665 is at -2.958757 0.293104 -3.009327 ESP Fit Center 6666 is at -2.850320 -0.111591 -3.009327 ESP Fit Center 6667 is at -1.744672 -0.407848 -3.009327 ESP Fit Center 6668 is at -1.448415 -0.111591 -3.009327 ESP Fit Center 6669 is at -1.740867 0.293104 -3.092633 ESP Fit Center 6670 is at -1.945117 0.646876 -3.092633 ESP Fit Center 6671 is at -2.353617 0.646876 -3.092633 ESP Fit Center 6672 is at -2.557867 0.293104 -3.092633 ESP Fit Center 6673 is at -2.353617 -0.060667 -3.092633 ESP Fit Center 6674 is at -1.945117 -0.060667 -3.092633 ESP Fit Center 6675 is at -2.149367 0.293104 -3.120575 ESP Fit Center 6676 is at -0.766383 0.475617 2.912015 ESP Fit Center 6677 is at -0.357883 0.475617 2.884073 ESP Fit Center 6678 is at -0.562133 0.829388 2.884073 ESP Fit Center 6679 is at -0.970633 0.121846 2.884073 ESP Fit Center 6680 is at -0.562133 0.121846 2.884073 ESP Fit Center 6681 is at 0.043007 0.475617 2.800767 ESP Fit Center 6682 is at -0.065430 0.880312 2.800767 ESP Fit Center 6683 is at -0.361688 1.176570 2.800767 ESP Fit Center 6684 is at -1.467336 0.070922 2.800767 ESP Fit Center 6685 is at -1.171078 -0.225336 2.800767 ESP Fit Center 6686 is at 0.356741 0.884401 2.663649 ESP Fit Center 6687 is at 0.149196 1.243879 2.663649 ESP Fit Center 6688 is at -0.168781 1.510693 2.663649 ESP Fit Center 6689 is at -1.363985 -0.559459 2.663649 ESP Fit Center 6690 is at 0.297548 1.614809 2.475273 ESP Fit Center 6691 is at 0.120438 2.148338 2.239149 ESP Fit Center 6692 is at 0.459290 1.918591 -2.415119 ESP Fit Center 6693 is at 0.120438 2.148338 -2.415119 ESP Fit Center 6694 is at 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0.121846 -3.060043 ESP Fit Center 6713 is at -0.562133 0.121846 -3.060043 ESP Fit Center 6714 is at -0.766383 0.475617 -3.087985 ESP Fit Center 6715 is at 0.065937 -0.573767 2.962834 ESP Fit Center 6716 is at 0.474437 -0.573767 2.934891 ESP Fit Center 6717 is at 0.270187 -0.219996 2.934891 ESP Fit Center 6718 is at -0.138313 -0.219996 2.934891 ESP Fit Center 6719 is at -0.342563 -0.573767 2.934891 ESP Fit Center 6720 is at -0.138313 -0.927539 2.934891 ESP Fit Center 6721 is at 0.270187 -0.927539 2.934891 ESP Fit Center 6722 is at 0.470632 0.127185 2.851586 ESP Fit Center 6723 is at 0.065937 0.235623 2.851586 ESP Fit Center 6724 is at -0.635016 -0.169072 2.851586 ESP Fit Center 6725 is at -0.743454 -0.573767 2.851586 ESP Fit Center 6726 is at -0.635016 -0.978462 2.851586 ESP Fit Center 6727 is at 0.470632 -1.274720 2.851586 ESP Fit Center 6728 is at 0.766889 -0.978462 2.851586 ESP Fit Center 6729 is at -1.129267 -0.573767 2.714468 ESP Fit Center 6730 is at 0.663538 -1.608844 2.714468 ESP Fit Center 6731 is at 0.663538 0.461309 -2.788800 ESP Fit Center 6732 is at 0.663538 -1.608844 -2.788800 ESP Fit Center 6733 is at 0.981515 -1.342029 -2.788800 ESP Fit Center 6734 is at 0.875327 -0.573767 -2.925918 ESP Fit Center 6735 is at 0.766889 -0.169072 -2.925918 ESP Fit Center 6736 is at 0.470632 0.127185 -2.925918 ESP Fit Center 6737 is at -0.743454 -0.573767 -2.925918 ESP Fit Center 6738 is at -0.635016 -0.978462 -2.925918 ESP Fit Center 6739 is at 0.065937 -1.383158 -2.925918 ESP Fit Center 6740 is at 0.470632 -1.274720 -2.925918 ESP Fit Center 6741 is at 0.766889 -0.978462 -2.925918 ESP Fit Center 6742 is at 0.474437 -0.573767 -3.009224 ESP Fit Center 6743 is at 0.270187 -0.219996 -3.009224 ESP Fit Center 6744 is at -0.138313 -0.219996 -3.009224 ESP Fit Center 6745 is at -0.342563 -0.573767 -3.009224 ESP Fit Center 6746 is at -0.138313 -0.927539 -3.009224 ESP Fit Center 6747 is at 0.270187 -0.927539 -3.009224 ESP Fit Center 6748 is at 0.065937 -0.573767 -3.037166 ESP Fit Center 6749 is at -6.051652 0.944551 0.597482 ESP Fit Center 6750 is at -6.147763 1.790206 0.218331 ESP Fit Center 6751 is at -6.228905 1.369202 0.218331 ESP Fit Center 6752 is at -6.228905 0.940449 0.218331 ESP Fit Center 6753 is at -5.895998 2.544079 -0.185762 ESP Fit Center 6754 is at -6.113330 2.180326 -0.185762 ESP Fit Center 6755 is at -6.262219 1.783614 -0.185762 ESP Fit Center 6756 is at -6.337879 1.366691 -0.185762 ESP Fit Center 6757 is at -6.337879 0.942959 -0.185762 ESP Fit Center 6758 is at -6.262219 0.526037 -0.185762 ESP Fit Center 6759 is at -5.822362 2.697516 -0.602518 ESP Fit Center 6760 is at -6.062316 2.354825 -0.602518 ESP Fit Center 6761 is at -6.239117 1.975674 -0.602518 ESP Fit Center 6762 is at -6.347394 1.571581 -0.602518 ESP Fit Center 6763 is at -6.383855 1.154825 -0.602518 ESP Fit Center 6764 is at -6.347394 0.738070 -0.602518 ESP Fit Center 6765 is at -5.617208 2.863179 -1.019273 ESP Fit Center 6766 is at -5.895998 2.544079 -1.019273 ESP Fit Center 6767 is at -6.113330 2.180326 -1.019273 ESP Fit Center 6768 is at -6.262219 1.783614 -1.019273 ESP Fit Center 6769 is at -6.337879 1.366691 -1.019273 ESP Fit Center 6770 is at -6.337879 0.942959 -1.019273 ESP Fit Center 6771 is at -6.262219 0.526037 -1.019273 ESP Fit Center 6772 is at -5.460738 2.859239 -1.423366 ESP Fit Center 6773 is at -5.756611 2.548936 -1.423366 ESP Fit Center 6774 is at -5.988412 2.188246 -1.423366 ESP Fit Center 6775 is at -6.147763 1.790206 -1.423366 ESP Fit Center 6776 is at -6.228905 1.369202 -1.423366 ESP Fit Center 6777 is at -6.228905 0.940449 -1.423366 ESP Fit Center 6778 is at -6.147763 0.519445 -1.423366 ESP Fit Center 6779 is at -5.256093 2.798422 -1.802518 ESP Fit Center 6780 is at -5.560904 2.508678 -1.802518 ESP Fit Center 6781 is at -5.801150 2.163507 -1.802518 ESP Fit Center 6782 is at -5.966996 1.777040 -1.802518 ESP Fit Center 6783 is at -6.051652 1.365100 -1.802518 ESP Fit Center 6784 is at -6.051652 0.944551 -1.802518 ESP Fit Center 6785 is at 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1.565250 -2.680979 ESP Fit Center 6804 is at -5.183855 1.154825 -2.680979 ESP Fit Center 6805 is at -5.111486 0.744401 -2.680979 ESP Fit Center 6806 is at -4.903108 0.383480 -2.680979 ESP Fit Center 6807 is at -4.583855 0.115595 -2.680979 ESP Fit Center 6808 is at -4.394279 1.865701 -2.857780 ESP Fit Center 6809 is at -4.694731 1.565250 -2.857780 ESP Fit Center 6810 is at -4.804703 1.154825 -2.857780 ESP Fit Center 6811 is at -4.694731 0.744401 -2.857780 ESP Fit Center 6812 is at -4.394279 0.443950 -2.857780 ESP Fit Center 6813 is at -3.983855 0.333977 -2.857780 ESP Fit Center 6814 is at -4.192233 1.515746 -2.966056 ESP Fit Center 6815 is at -4.400611 1.154825 -2.966056 ESP Fit Center 6816 is at -4.192233 0.793904 -2.966056 ESP Fit Center 6817 is at -3.983855 1.154825 -3.002518 ESP Fit Center 6818 is at -3.698235 1.160758 4.263685 ESP Fit Center 6819 is at -3.281480 1.160758 4.227224 ESP Fit Center 6820 is at -3.489858 1.521679 4.227224 ESP Fit Center 6821 is at -3.906613 1.521679 4.227224 ESP Fit Center 6822 is at -4.114991 1.160758 4.227224 ESP Fit Center 6823 is at -3.906613 0.799837 4.227224 ESP Fit Center 6824 is at -3.489858 0.799837 4.227224 ESP Fit Center 6825 is at -4.409111 1.571182 4.118947 ESP Fit Center 6826 is at -4.519084 1.160758 4.118947 ESP Fit Center 6827 is at -4.409111 0.750334 4.118947 ESP Fit Center 6828 is at -4.108660 0.449882 4.118947 ESP Fit Center 6829 is at -3.698235 0.339910 4.118947 ESP Fit Center 6830 is at -3.287811 0.449882 4.118947 ESP Fit Center 6831 is at -2.987360 0.750334 4.118947 ESP Fit Center 6832 is at -4.617489 1.932103 3.942146 ESP Fit Center 6833 is at -4.825867 1.571182 3.942146 ESP Fit Center 6834 is at -4.898235 1.160758 3.942146 ESP Fit Center 6835 is at -4.825867 0.750334 3.942146 ESP Fit Center 6836 is at -4.617489 0.389413 3.942146 ESP Fit Center 6837 is at -4.298235 0.121528 3.942146 ESP Fit Center 6838 is at -3.906613 -0.021011 3.942146 ESP Fit Center 6839 is at -3.489858 -0.021011 3.942146 ESP Fit Center 6840 is at -3.098235 0.121528 3.942146 ESP Fit Center 6841 is at -2.778982 0.389413 3.942146 ESP Fit Center 6842 is at -2.570604 0.750334 3.942146 ESP Fit Center 6843 is at -5.113208 1.775367 3.702192 ESP Fit Center 6844 is at -5.226557 1.370821 3.702192 ESP Fit Center 6845 is at -5.226557 0.950695 3.702192 ESP Fit Center 6846 is at -5.113208 0.546149 3.702192 ESP Fit Center 6847 is at -4.894918 0.187185 3.702192 ESP Fit Center 6848 is at -4.587875 -0.099573 3.702192 ESP Fit Center 6849 is at -4.214851 -0.292859 3.702192 ESP Fit Center 6850 is at -3.803512 -0.378336 3.702192 ESP Fit Center 6851 is at -3.384366 -0.349665 3.702192 ESP Fit Center 6852 is at -2.988498 -0.208974 3.702192 ESP Fit Center 6853 is at -2.645267 0.033304 3.702192 ESP Fit Center 6854 is at -2.380131 0.359201 3.702192 ESP Fit Center 6855 is at -5.425867 1.789564 3.406375 ESP Fit Center 6856 is at -5.524311 1.374196 3.406375 ESP Fit Center 6857 is at -5.524311 0.947320 3.406375 ESP Fit Center 6858 is at -5.425867 0.531952 3.406375 ESP Fit Center 6859 is at -5.234285 0.150482 3.406375 ESP Fit Center 6860 is at -4.959895 -0.176523 3.406375 ESP Fit Center 6861 is at -4.617489 -0.431435 3.406375 ESP Fit Center 6862 is at -4.225525 -0.600512 3.406375 ESP Fit Center 6863 is at -3.805135 -0.674638 3.406375 ESP Fit Center 6864 is at -3.378982 -0.649818 3.406375 ESP Fit Center 6865 is at -2.970040 -0.527388 3.406375 ESP Fit Center 6866 is at -2.600355 -0.313951 3.406375 ESP Fit Center 6867 is at -2.289858 -0.021011 3.406375 ESP Fit Center 6868 is at -5.681377 1.782973 3.063685 ESP Fit Center 6869 is at -5.766033 1.371032 3.063685 ESP Fit Center 6870 is at -5.766033 0.950484 3.063685 ESP Fit Center 6871 is at -5.681377 0.538543 3.063685 ESP Fit Center 6872 is at -5.515531 0.152077 3.063685 ESP Fit Center 6873 is at -5.275285 -0.193094 3.063685 ESP Fit Center 6874 is at -4.970474 -0.482838 3.063685 ESP Fit Center 6875 is at -4.613578 -0.705294 3.063685 ESP Fit Center 6876 is at -4.219207 -0.851352 3.063685 ESP Fit Center 6877 is at -3.803508 -0.915035 3.063685 ESP Fit Center 6878 is at -3.383499 -0.893735 3.063685 ESP Fit Center 6879 is at -2.976375 -0.788323 3.063685 ESP Fit Center 6880 is at -2.598804 -0.603116 3.063685 ESP Fit Center 6881 is at -2.266245 -0.345696 3.063685 ESP Fit Center 6882 is at -5.943286 1.375134 2.684533 ESP Fit Center 6883 is at -5.943286 0.946382 2.684533 ESP Fit Center 6884 is at -5.862144 0.525377 2.684533 ESP Fit Center 6885 is at -5.702793 0.127337 2.684533 ESP Fit Center 6886 is at -5.470991 -0.233353 2.684533 ESP Fit Center 6887 is at -5.175118 -0.543655 2.684533 ESP Fit Center 6888 is at -4.825867 -0.792356 2.684533 ESP Fit Center 6889 is at -4.435860 -0.970467 2.684533 ESP Fit Center 6890 is at -4.019193 -1.071549 2.684533 ESP Fit Center 6891 is at -6.052259 1.372624 2.280441 ESP Fit Center 6892 is at -6.052259 0.948892 2.280441 ESP Fit Center 6893 is at -5.976599 0.531970 2.280441 ESP Fit Center 6894 is at -5.827710 0.135257 2.280441 ESP Fit Center 6895 is at -5.610378 -0.228495 2.280441 ESP Fit Center 6896 is at -5.331589 -0.547596 2.280441 ESP Fit Center 6897 is at -6.098235 1.160758 1.863685 ESP Fit Center 6898 is at -6.061774 0.744002 1.863685 ESP Fit Center 6899 is at -5.953498 0.339910 1.863685 ESP Fit Center 6900 is at -5.776696 -0.039242 1.863685 ESP Fit Center 6901 is at -5.976599 0.531970 1.446929 ESP Fit Center 6902 is at -4.098919 4.012514 3.310772 ESP Fit Center 6903 is at -4.490541 3.869975 3.310772 ESP Fit Center 6904 is at -4.809794 3.602090 3.310772 ESP Fit Center 6905 is at -5.018172 3.241169 3.310772 ESP Fit Center 6906 is at -3.576671 4.341168 3.070817 ESP Fit Center 6907 is at -3.995818 4.369838 3.070817 ESP Fit Center 6908 is at -4.407156 4.284361 3.070817 ESP Fit Center 6909 is at -4.780180 4.091076 3.070817 ESP Fit Center 6910 is at -5.087223 3.804318 3.070817 ESP Fit Center 6911 is at -5.305514 3.445354 3.070817 ESP Fit Center 6912 is at -5.418863 3.040808 3.070817 ESP Fit Center 6913 is at -3.571288 4.641320 2.775001 ESP Fit Center 6914 is at -3.997441 4.666141 2.775001 ESP Fit Center 6915 is at -4.417831 4.592015 2.775001 ESP Fit Center 6916 is at -4.809794 4.422938 2.775001 ESP Fit Center 6917 is at -5.152201 4.168026 2.775001 ESP Fit Center 6918 is at -5.426591 3.841020 2.775001 ESP Fit Center 6919 is at -5.618172 3.459551 2.775001 ESP Fit Center 6920 is at -5.716616 3.044182 2.775001 ESP Fit Center 6921 is at -3.168681 4.779826 2.432311 ESP Fit Center 6922 is at -3.575804 4.885237 2.432311 ESP Fit Center 6923 is at -3.995813 4.906538 2.432311 ESP Fit Center 6924 is at -4.411512 4.842855 2.432311 ESP Fit Center 6925 is at -4.805883 4.696796 2.432311 ESP Fit Center 6926 is at -5.162779 4.474341 2.432311 ESP Fit Center 6927 is at -5.467590 4.184597 2.432311 ESP Fit Center 6928 is at -5.707836 3.839426 2.432311 ESP Fit Center 6929 is at -5.873682 3.452959 2.432311 ESP Fit Center 6930 is at -5.958338 3.041019 2.432311 ESP Fit Center 6931 is at -5.958338 2.620470 2.432311 ESP Fit Center 6932 is at -2.953671 4.882203 2.053159 ESP Fit Center 6933 is at -3.358843 5.022435 2.053159 ESP Fit Center 6934 is at -3.783231 5.083452 2.053159 ESP Fit Center 6935 is at -4.211498 5.063052 2.053159 ESP Fit Center 6936 is at -4.628165 4.961969 2.053159 ESP Fit Center 6937 is at -5.018172 4.783859 2.053159 ESP Fit Center 6938 is at -5.367424 4.535158 2.053159 ESP Fit Center 6939 is at -5.663297 4.224855 2.053159 ESP Fit Center 6940 is at -5.895098 3.864166 2.053159 ESP Fit Center 6941 is at -6.054449 3.466125 2.053159 ESP Fit Center 6942 is at -6.135591 3.045121 2.053159 ESP Fit Center 6943 is at -6.135591 2.616368 2.053159 ESP Fit Center 6944 is at -2.770534 4.912066 1.649066 ESP Fit Center 6945 is at -3.160167 5.078603 1.649066 ESP Fit Center 6946 is at -3.573275 5.172893 1.649066 ESP Fit Center 6947 is at -3.996581 5.191903 1.649066 ESP Fit Center 6948 is at -4.416478 5.135024 1.649066 ESP Fit Center 6949 is at -4.819471 5.004084 1.649066 ESP Fit Center 6950 is at 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ESP Fit Center 6969 is at -6.290541 2.830745 1.232311 ESP Fit Center 6970 is at -6.254080 2.413989 1.232311 ESP Fit Center 6971 is at -2.770534 4.912066 0.815555 ESP Fit Center 6972 is at -3.160167 5.078603 0.815555 ESP Fit Center 6973 is at -3.573275 5.172893 0.815555 ESP Fit Center 6974 is at -3.996581 5.191903 0.815555 ESP Fit Center 6975 is at -4.416478 5.135024 0.815555 ESP Fit Center 6976 is at -4.819471 5.004084 0.815555 ESP Fit Center 6977 is at -5.192607 4.803291 0.815555 ESP Fit Center 6978 is at -5.523894 4.539098 0.815555 ESP Fit Center 6979 is at -5.802684 4.219998 0.815555 ESP Fit Center 6980 is at -6.020016 3.856246 0.815555 ESP Fit Center 6981 is at -6.168904 3.459533 0.815555 ESP Fit Center 6982 is at -6.244565 3.042611 0.815555 ESP Fit Center 6983 is at -6.244565 2.618879 0.815555 ESP Fit Center 6984 is at -3.783231 5.083452 0.411462 ESP Fit Center 6985 is at -4.211498 5.063052 0.411462 ESP Fit Center 6986 is at -4.628165 4.961969 0.411462 ESP Fit Center 6987 is at 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2.045199 ESP Fit Center 7006 is at -2.470109 -4.179357 2.045199 ESP Fit Center 7007 is at -3.676704 -3.612197 1.805245 ESP Fit Center 7008 is at -3.458414 -3.971161 1.805245 ESP Fit Center 7009 is at -3.151371 -4.257919 1.805245 ESP Fit Center 7010 is at -2.778347 -4.451204 1.805245 ESP Fit Center 7011 is at -2.367008 -4.536681 1.805245 ESP Fit Center 7012 is at -1.947862 -4.508011 1.805245 ESP Fit Center 7013 is at -3.989363 -3.626394 1.509429 ESP Fit Center 7014 is at -3.797781 -4.007863 1.509429 ESP Fit Center 7015 is at -3.523391 -4.334869 1.509429 ESP Fit Center 7016 is at -3.180985 -4.589781 1.509429 ESP Fit Center 7017 is at -2.789021 -4.758857 1.509429 ESP Fit Center 7018 is at -2.368631 -4.832984 1.509429 ESP Fit Center 7019 is at -1.942478 -4.808163 1.509429 ESP Fit Center 7020 is at -1.533536 -4.685734 1.509429 ESP Fit Center 7021 is at -4.244873 -3.619802 1.166738 ESP Fit Center 7022 is at -4.079027 -4.006269 1.166738 ESP Fit Center 7023 is at -3.838781 -4.351440 1.166738 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ESP Fit Center 7225 is at -0.957370 4.067582 0.880100 ESP Fit Center 7226 is at -2.265489 4.955500 0.597176 ESP Fit Center 7227 is at -2.674431 5.077929 0.597176 ESP Fit Center 7228 is at -3.100584 5.102750 0.597176 ESP Fit Center 7229 is at -1.894254 5.031227 0.254486 ESP Fit Center 7230 is at -2.271824 5.216435 0.254486 ESP Fit Center 7231 is at -2.678948 5.321846 0.254486 ESP Fit Center 7232 is at -3.098957 5.343147 0.254486 ESP Fit Center 7233 is at -3.514656 5.279464 0.254486 ESP Fit Center 7234 is at -3.909027 5.133405 0.254486 ESP Fit Center 7235 is at -1.685504 5.104436 -0.124665 ESP Fit Center 7236 is at -2.056815 5.318812 -0.124665 ESP Fit Center 7237 is at -2.461987 5.459043 -0.124665 ESP Fit Center 7238 is at -2.886375 5.520061 -0.124665 ESP Fit Center 7239 is at -3.314642 5.499660 -0.124665 ESP Fit Center 7240 is at -3.731309 5.398578 -0.124665 ESP Fit Center 7241 is at -4.121316 5.220468 -0.124665 ESP Fit Center 7242 is at -4.470567 4.971767 -0.124665 ESP Fit Center 7243 is at -4.766441 4.661464 -0.124665 ESP Fit Center 7244 is at -1.520043 5.115242 -0.528758 ESP Fit Center 7245 is at -1.873678 5.348675 -0.528758 ESP Fit Center 7246 is at -2.263311 5.515212 -0.528758 ESP Fit Center 7247 is at -2.676419 5.609501 -0.528758 ESP Fit Center 7248 is at -3.099725 5.628512 -0.528758 ESP Fit Center 7249 is at -3.519622 5.571633 -0.528758 ESP Fit Center 7250 is at -3.922615 5.440693 -0.528758 ESP Fit Center 7251 is at -4.295751 5.239900 -0.528758 ESP Fit Center 7252 is at -4.627038 4.975707 -0.528758 ESP Fit Center 7253 is at -4.905828 4.656607 -0.528758 ESP Fit Center 7254 is at -5.123159 4.292854 -0.528758 ESP Fit Center 7255 is at -5.272048 3.896142 -0.528758 ESP Fit Center 7256 is at -1.793685 5.345814 -0.945514 ESP Fit Center 7257 is at -2.172836 5.522616 -0.945514 ESP Fit Center 7258 is at -2.576929 5.630892 -0.945514 ESP Fit Center 7259 is at -2.993685 5.667353 -0.945514 ESP Fit Center 7260 is at -3.410440 5.630892 -0.945514 ESP Fit Center 7261 is at 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4.292854 -1.362269 ESP Fit Center 7280 is at -5.272048 3.896142 -1.362269 ESP Fit Center 7281 is at -5.347708 3.479219 -1.362269 ESP Fit Center 7282 is at -5.347708 3.055487 -1.362269 ESP Fit Center 7283 is at -1.685504 5.104436 -1.766362 ESP Fit Center 7284 is at -2.056815 5.318812 -1.766362 ESP Fit Center 7285 is at -2.461987 5.459043 -1.766362 ESP Fit Center 7286 is at -2.886375 5.520061 -1.766362 ESP Fit Center 7287 is at -3.314642 5.499660 -1.766362 ESP Fit Center 7288 is at -3.731309 5.398578 -1.766362 ESP Fit Center 7289 is at -4.121316 5.220468 -1.766362 ESP Fit Center 7290 is at -4.470567 4.971767 -1.766362 ESP Fit Center 7291 is at -4.766441 4.661464 -1.766362 ESP Fit Center 7292 is at -4.998242 4.300774 -1.766362 ESP Fit Center 7293 is at -5.157593 3.902734 -1.766362 ESP Fit Center 7294 is at -5.238735 3.481730 -1.766362 ESP Fit Center 7295 is at -5.238735 3.052977 -1.766362 ESP Fit Center 7296 is at -1.894254 5.031227 -2.145514 ESP Fit Center 7297 is at -2.271824 5.216435 -2.145514 ESP Fit Center 7298 is at -2.678948 5.321846 -2.145514 ESP Fit Center 7299 is at -3.098957 5.343147 -2.145514 ESP Fit Center 7300 is at -3.514656 5.279464 -2.145514 ESP Fit Center 7301 is at -3.909027 5.133405 -2.145514 ESP Fit Center 7302 is at -4.265923 4.910950 -2.145514 ESP Fit Center 7303 is at -4.570734 4.621206 -2.145514 ESP Fit Center 7304 is at -4.810980 4.276035 -2.145514 ESP Fit Center 7305 is at -4.976826 3.889568 -2.145514 ESP Fit Center 7306 is at -5.061482 3.477628 -2.145514 ESP Fit Center 7307 is at -5.061482 3.057079 -2.145514 ESP Fit Center 7308 is at -2.265489 4.955500 -2.488204 ESP Fit Center 7309 is at -2.674431 5.077929 -2.488204 ESP Fit Center 7310 is at -3.100584 5.102750 -2.488204 ESP Fit Center 7311 is at -3.520974 5.028624 -2.488204 ESP Fit Center 7312 is at -3.912938 4.859547 -2.488204 ESP Fit Center 7313 is at -4.255345 4.604635 -2.488204 ESP Fit Center 7314 is at -4.529735 4.277629 -2.488204 ESP Fit Center 7315 is at -4.721316 3.896160 -2.488204 ESP Fit Center 7316 is at -4.819760 3.480791 -2.488204 ESP Fit Center 7317 is at -4.819760 3.053916 -2.488204 ESP Fit Center 7318 is at -2.283947 4.637085 -2.784020 ESP Fit Center 7319 is at -2.679815 4.777777 -2.784020 ESP Fit Center 7320 is at -3.098962 4.806447 -2.784020 ESP Fit Center 7321 is at -3.510300 4.720970 -2.784020 ESP Fit Center 7322 is at -3.883324 4.527685 -2.784020 ESP Fit Center 7323 is at -4.190367 4.240927 -2.784020 ESP Fit Center 7324 is at -4.408658 3.881963 -2.784020 ESP Fit Center 7325 is at -4.522006 3.477416 -2.784020 ESP Fit Center 7326 is at -4.522006 3.057290 -2.784020 ESP Fit Center 7327 is at -2.785307 4.449123 -3.023975 ESP Fit Center 7328 is at -3.202063 4.449123 -3.023975 ESP Fit Center 7329 is at -3.593685 4.306584 -3.023975 ESP Fit Center 7330 is at -3.912938 4.038699 -3.023975 ESP Fit Center 7331 is at -4.121316 3.677778 -3.023975 ESP Fit Center 7332 is at -4.193685 3.267353 -3.023975 ESP Fit Center 7333 is at -2.993685 4.088202 -3.200776 ESP Fit Center 7334 is at -3.404109 3.978229 -3.200776 ESP Fit Center 7335 is at -3.704560 3.677778 -3.200776 ESP Fit Center 7336 is at 2.120304 0.872968 2.980204 ESP Fit Center 7337 is at 2.528804 0.872968 2.952262 ESP Fit Center 7338 is at 2.324554 1.226739 2.952262 ESP Fit Center 7339 is at 1.916054 1.226739 2.952262 ESP Fit Center 7340 is at 1.711804 0.872968 2.952262 ESP Fit Center 7341 is at 1.916054 0.519197 2.952262 ESP Fit Center 7342 is at 2.324554 0.519197 2.952262 ESP Fit Center 7343 is at 2.524999 1.573920 2.868956 ESP Fit Center 7344 is at 2.120304 1.682358 2.868956 ESP Fit Center 7345 is at 1.715609 1.573920 2.868956 ESP Fit Center 7346 is at 1.419351 1.277663 2.868956 ESP Fit Center 7347 is at 1.310914 0.872968 2.868956 ESP Fit Center 7348 is at 2.524999 0.172015 2.868956 ESP Fit Center 7349 is at 2.327849 2.050013 2.731838 ESP Fit Center 7350 is at 1.912759 2.050013 2.731838 ESP Fit Center 7351 is at 1.522702 1.908044 2.731838 ESP Fit Center 7352 is at 1.204725 1.641230 2.731838 ESP Fit Center 7353 is at 0.997180 1.281751 2.731838 ESP Fit Center 7354 is at 0.925101 0.872968 2.731838 ESP Fit Center 7355 is at 2.437441 2.399117 2.543462 ESP Fit Center 7356 is at 2.013931 2.428086 2.543462 ESP Fit Center 7357 is at 1.598310 2.341719 2.543462 ESP Fit Center 7358 is at 1.221402 2.146421 2.543462 ESP Fit Center 7359 is at 0.911162 1.856677 2.543462 ESP Fit Center 7360 is at 0.690599 1.493976 2.543462 ESP Fit Center 7361 is at 0.576070 1.085218 2.543462 ESP Fit Center 7362 is at 1.814008 2.741291 2.307338 ESP Fit Center 7363 is at 1.419535 2.631766 2.307338 ESP Fit Center 7364 is at 1.057829 2.440002 2.307338 ESP Fit Center 7365 is at 0.745803 2.174964 2.307338 ESP Fit Center 7366 is at 0.498047 1.849047 2.307338 ESP Fit Center 7367 is at 1.808277 3.043159 2.027863 ESP Fit Center 7368 is at 1.403205 2.944890 2.027863 ESP Fit Center 7369 is at 1.808277 3.043159 -2.067456 ESP Fit Center 7370 is at 1.814008 2.741291 -2.346930 ESP Fit Center 7371 is at 1.419535 2.631766 -2.346930 ESP Fit Center 7372 is at 1.057829 2.440002 -2.346930 ESP Fit Center 7373 is at 0.745803 2.174964 -2.346930 ESP Fit Center 7374 is at 2.437441 2.399117 -2.583054 ESP Fit Center 7375 is at 2.013931 2.428086 -2.583054 ESP Fit Center 7376 is at 1.598310 2.341719 -2.583054 ESP Fit Center 7377 is at 1.221402 2.146421 -2.583054 ESP Fit Center 7378 is at 0.911162 1.856677 -2.583054 ESP Fit Center 7379 is at 0.690599 1.493976 -2.583054 ESP Fit Center 7380 is at 2.717906 1.908044 -2.771430 ESP Fit Center 7381 is at 2.327849 2.050013 -2.771430 ESP Fit Center 7382 is at 1.912759 2.050013 -2.771430 ESP Fit Center 7383 is at 1.522702 1.908044 -2.771430 ESP Fit Center 7384 is at 1.204725 1.641230 -2.771430 ESP Fit Center 7385 is at 0.997180 1.281751 -2.771430 ESP Fit Center 7386 is at 0.925101 0.872968 -2.771430 ESP Fit Center 7387 is at 2.821256 1.277663 -2.908548 ESP Fit Center 7388 is at 2.524999 1.573920 -2.908548 ESP Fit Center 7389 is at 2.120304 1.682358 -2.908548 ESP Fit Center 7390 is at 1.715609 1.573920 -2.908548 ESP Fit Center 7391 is at 1.419351 1.277663 -2.908548 ESP Fit Center 7392 is at 1.310914 0.872968 -2.908548 ESP Fit Center 7393 is at 1.419351 0.468273 -2.908548 ESP Fit Center 7394 is at 2.524999 0.172015 -2.908548 ESP Fit Center 7395 is at 2.821256 0.468273 -2.908548 ESP Fit Center 7396 is at 2.528804 0.872968 -2.991854 ESP Fit Center 7397 is at 2.324554 1.226739 -2.991854 ESP Fit Center 7398 is at 1.916054 1.226739 -2.991854 ESP Fit Center 7399 is at 1.711804 0.872968 -2.991854 ESP Fit Center 7400 is at 1.916054 0.519197 -2.991854 ESP Fit Center 7401 is at 2.324554 0.519197 -2.991854 ESP Fit Center 7402 is at 2.120304 0.872968 -3.019796 ESP Fit Center 7403 is at 3.515471 1.067210 3.012852 ESP Fit Center 7404 is at 3.923971 1.067210 2.984909 ESP Fit Center 7405 is at 3.719721 1.420982 2.984909 ESP Fit Center 7406 is at 3.311221 1.420982 2.984909 ESP Fit Center 7407 is at 3.106971 1.067210 2.984909 ESP Fit Center 7408 is at 3.311221 0.713439 2.984909 ESP Fit Center 7409 is at 3.719721 0.713439 2.984909 ESP Fit Center 7410 is at 4.324861 1.067210 2.901603 ESP Fit Center 7411 is at 4.216423 1.471905 2.901603 ESP Fit Center 7412 is at 3.920166 1.768163 2.901603 ESP Fit Center 7413 is at 3.515471 1.876601 2.901603 ESP Fit Center 7414 is at 3.110775 1.768163 2.901603 ESP Fit Center 7415 is at 2.814518 1.471905 2.901603 ESP Fit Center 7416 is at 2.814518 0.662515 2.901603 ESP Fit Center 7417 is at 3.110775 0.366258 2.901603 ESP Fit Center 7418 is at 4.638594 1.475994 2.764485 ESP Fit Center 7419 is at 2.917869 2.102287 2.764485 ESP Fit Center 7420 is at 2.917869 0.032134 2.764485 ESP Fit Center 7421 is at 4.324861 1.067210 -2.875900 ESP Fit Center 7422 is at 4.216423 1.471905 -2.875900 ESP Fit Center 7423 is at 3.110775 1.768163 -2.875900 ESP Fit Center 7424 is at 3.110775 0.366258 -2.875900 ESP Fit Center 7425 is at 3.515471 0.257820 -2.875900 ESP Fit Center 7426 is at 3.923971 1.067210 -2.959206 ESP Fit Center 7427 is at 3.719721 1.420982 -2.959206 ESP Fit Center 7428 is at 3.311221 1.420982 -2.959206 ESP Fit Center 7429 is at 3.106971 1.067210 -2.959206 ESP Fit Center 7430 is at 3.311221 0.713439 -2.959206 ESP Fit Center 7431 is at 3.719721 0.713439 -2.959206 ESP Fit Center 7432 is at 3.515471 1.067210 -2.987148 ESP Fit Center 7433 is at 4.329651 0.092094 3.061376 ESP Fit Center 7434 is at 4.738150 0.092094 3.033434 ESP Fit Center 7435 is at 4.533900 0.445865 3.033434 ESP Fit Center 7436 is at 4.125401 0.445865 3.033434 ESP Fit Center 7437 is at 3.921151 0.092094 3.033434 ESP Fit Center 7438 is at 4.125401 -0.261678 3.033434 ESP Fit Center 7439 is at 4.533900 -0.261678 3.033434 ESP Fit Center 7440 is at 5.139041 0.092094 2.950128 ESP Fit Center 7441 is at 5.030603 0.496789 2.950128 ESP Fit Center 7442 is at 4.734346 0.793046 2.950128 ESP Fit Center 7443 is at 4.329651 0.901484 2.950128 ESP Fit Center 7444 is at 3.520260 0.092094 2.950128 ESP Fit Center 7445 is at 3.628698 -0.312602 2.950128 ESP Fit Center 7446 is at 4.734346 -0.608859 2.950128 ESP Fit Center 7447 is at 5.030603 -0.312602 2.950128 ESP Fit Center 7448 is at 5.524854 0.092094 2.813010 ESP Fit Center 7449 is at 5.452774 0.500877 2.813010 ESP Fit Center 7450 is at 5.245229 0.860355 2.813010 ESP Fit Center 7451 is at 4.927252 1.127170 2.813010 ESP Fit Center 7452 is at 5.245229 -0.676168 2.813010 ESP Fit Center 7453 is at 5.452774 -0.316690 2.813010 ESP Fit Center 7454 is at 5.888402 0.092094 2.624634 ESP Fit Center 7455 is at 5.830600 0.512640 2.624634 ESP Fit Center 7456 is at 5.661478 0.901996 2.624634 ESP Fit Center 7457 is at 5.393581 1.231286 2.624634 ESP Fit Center 7458 is at 5.661478 -0.717809 2.624634 ESP Fit Center 7459 is at 5.830600 -0.328453 2.624634 ESP Fit Center 7460 is at 6.222914 0.092094 2.388510 ESP Fit Center 7461 is at 6.178651 0.499089 2.388510 ESP Fit Center 7462 is at 6.047930 0.887054 2.388510 ESP Fit Center 7463 is at 5.836865 1.237848 2.388510 ESP Fit Center 7464 is at 5.836865 -1.053661 2.388510 ESP Fit Center 7465 is at 6.047930 -0.702867 2.388510 ESP Fit Center 7466 is at 6.178651 -0.314902 2.388510 ESP Fit Center 7467 is at 6.174106 -1.093266 2.109035 ESP Fit Center 7468 is at 6.365105 -0.722779 2.109035 ESP Fit Center 7469 is at 6.469329 -1.103203 1.791417 ESP Fit Center 7470 is at 6.687181 -1.467634 -0.943263 ESP Fit Center 7471 is at 6.484593 -1.473564 -1.318819 ESP Fit Center 7472 is at 6.469329 -1.103203 -1.668665 ESP Fit Center 7473 is at 6.174106 1.277453 -1.986283 ESP Fit Center 7474 is at 6.174106 -1.093266 -1.986283 ESP Fit Center 7475 is at 6.365105 -0.722779 -1.986283 ESP Fit Center 7476 is at 6.482537 -0.322841 -1.986283 ESP Fit Center 7477 is at 6.222914 0.092094 -2.265758 ESP Fit Center 7478 is at 6.178651 0.499089 -2.265758 ESP Fit Center 7479 is at 6.047930 0.887054 -2.265758 ESP Fit Center 7480 is at 5.836865 1.237848 -2.265758 ESP Fit Center 7481 is at 5.836865 -1.053661 -2.265758 ESP Fit Center 7482 is at 6.047930 -0.702867 -2.265758 ESP Fit Center 7483 is at 6.178651 -0.314902 -2.265758 ESP Fit Center 7484 is at 5.888402 0.092094 -2.501882 ESP Fit Center 7485 is at 5.830600 0.512640 -2.501882 ESP Fit Center 7486 is at 5.661478 0.901996 -2.501882 ESP Fit Center 7487 is at 5.393581 1.231286 -2.501882 ESP Fit Center 7488 is at 5.393581 -1.047098 -2.501882 ESP Fit Center 7489 is at 5.661478 -0.717809 -2.501882 ESP Fit Center 7490 is at 5.830600 -0.328453 -2.501882 ESP Fit Center 7491 is at 5.524854 0.092094 -2.690258 ESP Fit Center 7492 is at 5.452774 0.500877 -2.690258 ESP Fit Center 7493 is at 5.245229 0.860355 -2.690258 ESP Fit Center 7494 is at 4.927252 1.127170 -2.690258 ESP Fit Center 7495 is at 3.206527 -0.316690 -2.690258 ESP Fit Center 7496 is at 5.245229 -0.676168 -2.690258 ESP Fit Center 7497 is at 5.452774 -0.316690 -2.690258 ESP Fit Center 7498 is at 5.139041 0.092094 -2.827376 ESP Fit Center 7499 is at 5.030603 0.496789 -2.827376 ESP Fit Center 7500 is at 4.734346 0.793046 -2.827376 ESP Fit Center 7501 is at 3.520260 0.092094 -2.827376 ESP Fit Center 7502 is at 3.628698 -0.312602 -2.827376 ESP Fit Center 7503 is at 4.329651 -0.717297 -2.827376 ESP Fit Center 7504 is at 4.734346 -0.608859 -2.827376 ESP Fit Center 7505 is at 5.030603 -0.312602 -2.827376 ESP Fit Center 7506 is at 4.738150 0.092094 -2.910682 ESP Fit Center 7507 is at 4.533900 0.445865 -2.910682 ESP Fit Center 7508 is at 4.125401 0.445865 -2.910682 ESP Fit Center 7509 is at 3.921151 0.092094 -2.910682 ESP Fit Center 7510 is at 4.125401 -0.261678 -2.910682 ESP Fit Center 7511 is at 4.533900 -0.261678 -2.910682 ESP Fit Center 7512 is at 4.329651 0.092094 -2.938624 ESP Fit Center 7513 is at 3.837007 -1.272039 3.083384 ESP Fit Center 7514 is at 4.245507 -1.272039 3.055442 ESP Fit Center 7515 is at 4.041257 -0.918268 3.055442 ESP Fit Center 7516 is at 3.632757 -0.918268 3.055442 ESP Fit Center 7517 is at 3.428507 -1.272039 3.055442 ESP Fit Center 7518 is at 3.632757 -1.625811 3.055442 ESP Fit Center 7519 is at 4.041257 -1.625811 3.055442 ESP Fit Center 7520 is at 4.646397 -1.272039 2.972136 ESP Fit Center 7521 is at 4.537959 -0.867344 2.972136 ESP Fit Center 7522 is at 3.837007 -0.462649 2.972136 ESP Fit Center 7523 is at 3.432312 -0.571087 2.972136 ESP Fit Center 7524 is at 3.136054 -0.867344 2.972136 ESP Fit Center 7525 is at 3.432312 -1.972992 2.972136 ESP Fit Center 7526 is at 3.837007 -2.081430 2.972136 ESP Fit Center 7527 is at 4.241702 -1.972992 2.972136 ESP Fit Center 7528 is at 4.537959 -1.676735 2.972136 ESP Fit Center 7529 is at 5.032210 -1.272039 2.835018 ESP Fit Center 7530 is at 4.960130 -0.863256 2.835018 ESP Fit Center 7531 is at 3.629462 -2.449085 2.835018 ESP Fit Center 7532 is at 4.044552 -2.449085 2.835018 ESP Fit Center 7533 is at 4.434608 -2.307116 2.835018 ESP Fit Center 7534 is at 4.752586 -2.040301 2.835018 ESP Fit Center 7535 is at 4.960130 -1.680823 2.835018 ESP Fit Center 7536 is at 5.395759 -1.272039 2.646642 ESP Fit Center 7537 is at 3.730634 -2.827157 2.646642 ESP Fit Center 7538 is at 4.154144 -2.798188 2.646642 ESP Fit Center 7539 is at 4.554134 -2.656032 2.646642 ESP Fit Center 7540 is at 4.900938 -2.411231 2.646642 ESP Fit Center 7541 is at 5.168835 -2.081942 2.646642 ESP Fit Center 7542 is at 5.337956 -1.692586 2.646642 ESP Fit Center 7543 is at 5.730271 -1.272039 2.410518 ESP Fit Center 7544 is at 3.530711 -3.140362 2.410518 ESP Fit Center 7545 is at 3.939506 -3.162527 2.410518 ESP Fit Center 7546 is at 4.343508 -3.096294 2.410518 ESP Fit Center 7547 is at 4.723828 -2.944761 2.410518 ESP Fit Center 7548 is at 5.062680 -2.715013 2.410518 ESP Fit Center 7549 is at 5.344221 -2.417794 2.410518 ESP Fit Center 7550 is at 5.555286 -2.067000 2.410518 ESP Fit Center 7551 is at 5.686007 -1.679035 2.410518 ESP Fit Center 7552 is at 6.029515 -1.272039 2.131044 ESP Fit Center 7553 is at 3.524980 -3.442231 2.131044 ESP Fit Center 7554 is at 3.941330 -3.462064 2.131044 ESP Fit Center 7555 is at 4.353910 -3.402744 2.131044 ESP Fit Center 7556 is at 5.872461 -2.086912 2.131044 ESP Fit Center 7557 is at 5.989893 -1.686974 2.131044 ESP Fit Center 7558 is at 3.941026 -3.720741 1.813425 ESP Fit Center 7559 is at 6.252662 -1.686245 1.813425 ESP Fit Center 7560 is at 3.837007 -3.935695 -1.296811 ESP Fit Center 7561 is at 6.467868 -1.688727 -1.296811 ESP Fit Center 7562 is at 3.941026 -3.720741 -1.646657 ESP Fit Center 7563 is at 6.147914 -2.088535 -1.646657 ESP Fit Center 7564 is at 6.252662 -1.686245 -1.646657 ESP Fit Center 7565 is at 3.941330 -3.462064 -1.964275 ESP Fit Center 7566 is at 4.353910 -3.402744 -1.964275 ESP Fit Center 7567 is at 4.747807 -3.266415 -1.964275 ESP Fit Center 7568 is at 5.681462 -2.457399 -1.964275 ESP Fit Center 7569 is at 5.872461 -2.086912 -1.964275 ESP Fit Center 7570 is at 5.989893 -1.686974 -1.964275 ESP Fit Center 7571 is at 5.730271 -1.272039 -2.243750 ESP Fit Center 7572 is at 3.939506 -3.162527 -2.243750 ESP Fit Center 7573 is at 4.343508 -3.096294 -2.243750 ESP Fit Center 7574 is at 4.723828 -2.944761 -2.243750 ESP Fit Center 7575 is at 5.062680 -2.715013 -2.243750 ESP Fit Center 7576 is at 5.344221 -2.417794 -2.243750 ESP Fit Center 7577 is at 5.555286 -2.067000 -2.243750 ESP Fit Center 7578 is at 5.686007 -1.679035 -2.243750 ESP Fit Center 7579 is at 5.395759 -1.272039 -2.479874 ESP Fit Center 7580 is at 3.730634 -2.827157 -2.479874 ESP Fit Center 7581 is at 4.154144 -2.798188 -2.479874 ESP Fit Center 7582 is at 4.554134 -2.656032 -2.479874 ESP Fit Center 7583 is at 4.900938 -2.411231 -2.479874 ESP Fit Center 7584 is at 5.168835 -2.081942 -2.479874 ESP Fit Center 7585 is at 5.337956 -1.692586 -2.479874 ESP Fit Center 7586 is at 5.032210 -1.272039 -2.668250 ESP Fit Center 7587 is at 3.629462 -2.449085 -2.668250 ESP Fit Center 7588 is at 4.044552 -2.449085 -2.668250 ESP Fit Center 7589 is at 4.434608 -2.307116 -2.668250 ESP Fit Center 7590 is at 4.752586 -2.040301 -2.668250 ESP Fit Center 7591 is at 4.960130 -1.680823 -2.668250 ESP Fit Center 7592 is at 4.646397 -1.272039 -2.805368 ESP Fit Center 7593 is at 4.537959 -0.867344 -2.805368 ESP Fit Center 7594 is at 3.432312 -0.571087 -2.805368 ESP Fit Center 7595 is at 3.432312 -1.972992 -2.805368 ESP Fit Center 7596 is at 3.837007 -2.081430 -2.805368 ESP Fit Center 7597 is at 4.241702 -1.972992 -2.805368 ESP Fit Center 7598 is at 4.537959 -1.676735 -2.805368 ESP Fit Center 7599 is at 4.245507 -1.272039 -2.888674 ESP Fit Center 7600 is at 4.041257 -0.918268 -2.888674 ESP Fit Center 7601 is at 3.632757 -0.918268 -2.888674 ESP Fit Center 7602 is at 3.428507 -1.272039 -2.888674 ESP Fit Center 7603 is at 3.632757 -1.625811 -2.888674 ESP Fit Center 7604 is at 4.041257 -1.625811 -2.888674 ESP Fit Center 7605 is at 3.837007 -1.272039 -2.916616 ESP Fit Center 7606 is at 2.530263 -1.498459 3.054351 ESP Fit Center 7607 is at 2.938763 -1.498459 3.026409 ESP Fit Center 7608 is at 2.734513 -1.144688 3.026409 ESP Fit Center 7609 is at 2.326013 -1.144688 3.026409 ESP Fit Center 7610 is at 2.121763 -1.498459 3.026409 ESP Fit Center 7611 is at 2.326013 -1.852230 3.026409 ESP Fit Center 7612 is at 2.734513 -1.852230 3.026409 ESP Fit Center 7613 is at 2.934958 -0.797507 2.943103 ESP Fit Center 7614 is at 2.530263 -0.689069 2.943103 ESP Fit Center 7615 is at 2.125567 -0.797507 2.943103 ESP Fit Center 7616 is at 1.829310 -1.093764 2.943103 ESP Fit Center 7617 is at 1.720872 -1.498459 2.943103 ESP Fit Center 7618 is at 1.829310 -1.903154 2.943103 ESP Fit Center 7619 is at 2.125567 -2.199412 2.943103 ESP Fit Center 7620 is at 2.530263 -2.307849 2.943103 ESP Fit Center 7621 is at 2.934958 -2.199412 2.943103 ESP Fit Center 7622 is at 2.737808 -0.321414 2.805985 ESP Fit Center 7623 is at 1.335059 -1.498459 2.805985 ESP Fit Center 7624 is at 1.407139 -1.907243 2.805985 ESP Fit Center 7625 is at 1.614684 -2.266721 2.805985 ESP Fit Center 7626 is at 1.932661 -2.533535 2.805985 ESP Fit Center 7627 is at 2.322718 -2.675505 2.805985 ESP Fit Center 7628 is at 2.737808 -2.675505 2.805985 ESP Fit Center 7629 is at 3.127864 -2.533535 2.805985 ESP Fit Center 7630 is at 0.986029 -1.710709 2.617609 ESP Fit Center 7631 is at 1.100558 -2.119468 2.617609 ESP Fit Center 7632 is at 1.321121 -2.482169 2.617609 ESP Fit Center 7633 is at 1.631361 -2.771912 2.617609 ESP Fit Center 7634 is at 2.008268 -2.967210 2.617609 ESP Fit Center 7635 is at 2.423890 -3.053577 2.617609 ESP Fit Center 7636 is at 2.847400 -3.024608 2.617609 ESP Fit Center 7637 is at 3.247390 -2.882452 2.617609 ESP Fit Center 7638 is at 1.829493 -3.257257 2.381485 ESP Fit Center 7639 is at 2.223967 -3.366782 2.381485 ESP Fit Center 7640 is at 2.632762 -3.388946 2.381485 ESP Fit Center 7641 is at 3.036764 -3.322713 2.381485 ESP Fit Center 7642 is at 3.417083 -3.171181 2.381485 ESP Fit Center 7643 is at 2.634586 -3.688484 2.102010 ESP Fit Center 7644 is at 3.047166 -3.629164 2.102010 ESP Fit Center 7645 is at 3.441063 -3.492834 2.102010 ESP Fit Center 7646 is at 3.444100 -3.772631 1.784392 ESP Fit Center 7647 is at 3.046619 -3.894359 -1.675690 ESP Fit Center 7648 is at 3.444100 -3.772631 -1.675690 ESP Fit Center 7649 is at 2.634586 -3.688484 -1.993309 ESP Fit Center 7650 is at 3.047166 -3.629164 -1.993309 ESP Fit Center 7651 is at 3.441063 -3.492834 -1.993309 ESP Fit Center 7652 is at 1.829493 -3.257257 -2.272783 ESP Fit Center 7653 is at 2.223967 -3.366782 -2.272783 ESP Fit Center 7654 is at 2.632762 -3.388946 -2.272783 ESP Fit Center 7655 is at 3.036764 -3.322713 -2.272783 ESP Fit Center 7656 is at 3.417083 -3.171181 -2.272783 ESP Fit Center 7657 is at 1.321121 -2.482169 -2.508907 ESP Fit Center 7658 is at 1.631361 -2.771912 -2.508907 ESP Fit Center 7659 is at 2.008268 -2.967210 -2.508907 ESP Fit Center 7660 is at 2.423890 -3.053577 -2.508907 ESP Fit Center 7661 is at 2.847400 -3.024608 -2.508907 ESP Fit Center 7662 is at 3.247390 -2.882452 -2.508907 ESP Fit Center 7663 is at 1.407139 -1.907243 -2.697283 ESP Fit Center 7664 is at 1.614684 -2.266721 -2.697283 ESP Fit Center 7665 is at 1.932661 -2.533535 -2.697283 ESP Fit Center 7666 is at 2.322718 -2.675505 -2.697283 ESP Fit Center 7667 is at 2.737808 -2.675505 -2.697283 ESP Fit Center 7668 is at 3.127864 -2.533535 -2.697283 ESP Fit Center 7669 is at 2.934958 -0.797507 -2.834401 ESP Fit Center 7670 is at 2.530263 -0.689069 -2.834401 ESP Fit Center 7671 is at 1.720872 -1.498459 -2.834401 ESP Fit Center 7672 is at 1.829310 -1.903154 -2.834401 ESP Fit Center 7673 is at 2.125567 -2.199412 -2.834401 ESP Fit Center 7674 is at 2.530263 -2.307849 -2.834401 ESP Fit Center 7675 is at 2.934958 -2.199412 -2.834401 ESP Fit Center 7676 is at 3.231215 -1.903154 -2.834401 ESP Fit Center 7677 is at 2.938763 -1.498459 -2.917707 ESP Fit Center 7678 is at 2.734513 -1.144688 -2.917707 ESP Fit Center 7679 is at 2.326013 -1.144688 -2.917707 ESP Fit Center 7680 is at 2.121763 -1.498459 -2.917707 ESP Fit Center 7681 is at 2.326013 -1.852230 -2.917707 ESP Fit Center 7682 is at 2.734513 -1.852230 -2.917707 ESP Fit Center 7683 is at 2.530263 -1.498459 -2.945649 ESP Fit Center 7684 is at 0.897042 2.761701 2.019167 ESP Fit Center 7685 is at 0.577788 2.493815 2.019167 ESP Fit Center 7686 is at 1.391765 3.261564 1.779213 ESP Fit Center 7687 is at 0.980426 3.176087 1.779213 ESP Fit Center 7688 is at 0.607402 2.982802 1.779213 ESP Fit Center 7689 is at 1.390142 3.557866 1.483396 ESP Fit Center 7690 is at 0.969752 3.483740 1.483396 ESP Fit Center 7691 is at 0.577788 3.314664 1.483396 ESP Fit Center 7692 is at 0.976070 3.734581 1.140706 ESP Fit Center 7693 is at 0.581700 3.588522 1.140706 ESP Fit Center 7694 is at 1.176084 3.954777 0.761554 ESP Fit Center 7695 is at 0.759418 3.853695 0.761554 ESP Fit Center 7696 is at 0.369410 3.675585 0.761554 ESP Fit Center 7697 is at 0.971105 4.026750 0.357462 ESP Fit Center 7698 is at 0.568112 3.895810 0.357462 ESP Fit Center 7699 is at 1.080286 4.086009 -0.059294 ESP Fit Center 7700 is at 0.676193 3.977732 -0.059294 ESP Fit Center 7701 is at 0.297042 3.800931 -0.059294 ESP Fit Center 7702 is at 0.971105 4.026750 -0.476050 ESP Fit Center 7703 is at 0.568112 3.895810 -0.476050 ESP Fit Center 7704 is at 1.176084 3.954777 -0.880142 ESP Fit Center 7705 is at 0.759418 3.853695 -0.880142 ESP Fit Center 7706 is at 0.369410 3.675585 -0.880142 ESP Fit Center 7707 is at 0.976070 3.734581 -1.259294 ESP Fit Center 7708 is at 0.581700 3.588522 -1.259294 ESP Fit Center 7709 is at 1.390142 3.557866 -1.601984 ESP Fit Center 7710 is at 0.969752 3.483740 -1.601984 ESP Fit Center 7711 is at 0.577788 3.314664 -1.601984 ESP Fit Center 7712 is at 1.810911 3.232894 -1.897801 ESP Fit Center 7713 is at 1.391765 3.261564 -1.897801 ESP Fit Center 7714 is at 0.980426 3.176087 -1.897801 ESP Fit Center 7715 is at 0.607402 2.982802 -1.897801 ESP Fit Center 7716 is at 1.288664 2.904239 -2.137755 ESP Fit Center 7717 is at 0.897042 2.761701 -2.137755 ESP Fit Center 7718 is at 0.577788 2.493815 -2.137755 ESP Fit Center 7719 is at 6.574579 0.277245 2.162931 ESP Fit Center 7720 is at 6.502210 0.687669 2.162931 ESP Fit Center 7721 is at 6.293832 1.048590 2.162931 ESP Fit Center 7722 is at 6.502210 -0.133179 2.162931 ESP Fit Center 7723 is at 6.917269 0.277245 1.922976 ESP Fit Center 7724 is at 6.860062 0.693458 1.922976 ESP Fit Center 7725 is at 6.692683 1.078802 1.922976 ESP Fit Center 7726 is at 6.427547 1.404698 1.922976 ESP Fit Center 7727 is at 6.692683 -0.524312 1.922976 ESP Fit Center 7728 is at 6.860062 -0.138968 1.922976 ESP Fit Center 7729 is at 7.213085 0.277245 1.627160 ESP Fit Center 7730 is at 7.163528 0.701234 1.627160 ESP Fit Center 7731 is at 7.017528 1.102365 1.627160 ESP Fit Center 7732 is at 6.782956 1.459014 1.627160 ESP Fit Center 7733 is at 6.782956 -0.904524 1.627160 ESP Fit Center 7734 is at 7.017528 -0.547875 1.627160 ESP Fit Center 7735 is at 7.163528 -0.146744 1.627160 ESP Fit Center 7736 is at 7.453040 0.277245 1.284470 ESP Fit Center 7737 is at 7.410493 0.695636 1.284470 ESP Fit Center 7738 is at 7.284597 1.096898 1.284470 ESP Fit Center 7739 is at 7.080503 1.464604 1.284470 ESP Fit Center 7740 is at 6.806569 -1.229209 1.284470 ESP Fit Center 7741 is at 7.080503 -0.910114 1.284470 ESP Fit Center 7742 is at 7.284597 -0.542408 1.284470 ESP Fit Center 7743 is at 7.410493 -0.141146 1.284470 ESP Fit Center 7744 is at 7.629841 0.277245 0.905318 ESP Fit Center 7745 is at 7.589085 0.704056 0.905318 ESP Fit Center 7746 is at 7.468292 1.115441 0.905318 ESP Fit Center 7747 is at 7.271826 1.496532 0.905318 ESP Fit Center 7748 is at 7.006789 -1.279064 0.905318 ESP Fit Center 7749 is at 7.271826 -0.942042 0.905318 ESP Fit Center 7750 is at 7.468292 -0.560951 0.905318 ESP Fit Center 7751 is at 7.589085 -0.149566 0.905318 ESP Fit Center 7752 is at 7.738117 0.277245 0.501225 ESP Fit Center 7753 is at 7.700134 0.699271 0.501225 ESP Fit Center 7754 is at 7.587406 1.107733 0.501225 ESP Fit Center 7755 is at 7.403555 1.489502 0.501225 ESP Fit Center 7756 is at 6.848221 -1.570644 0.501225 ESP Fit Center 7757 is at 7.154492 -1.277819 0.501225 ESP Fit Center 7758 is at 7.403555 -0.935012 0.501225 ESP Fit Center 7759 is at 7.587406 -0.553243 0.501225 ESP Fit Center 7760 is at 7.700134 -0.144781 0.501225 ESP Fit Center 7761 is at 7.774579 0.277245 0.084470 ESP Fit Center 7762 is at 7.738117 0.694001 0.084470 ESP Fit Center 7763 is at 7.629841 1.098093 0.084470 ESP Fit Center 7764 is at 7.453040 1.477245 0.084470 ESP Fit Center 7765 is at 6.917269 -1.561262 0.084470 ESP Fit Center 7766 is at 7.213085 -1.265445 0.084470 ESP Fit Center 7767 is at 7.453040 -0.922755 0.084470 ESP Fit Center 7768 is at 7.629841 -0.543603 0.084470 ESP Fit Center 7769 is at 7.738117 -0.139511 0.084470 ESP Fit Center 7770 is at 7.738117 0.277245 -0.332286 ESP Fit Center 7771 is at 7.700134 0.699271 -0.332286 ESP Fit Center 7772 is at 7.587406 1.107733 -0.332286 ESP Fit Center 7773 is at 7.403555 1.489502 -0.332286 ESP Fit Center 7774 is at 6.848221 -1.570644 -0.332286 ESP Fit Center 7775 is at 7.154492 -1.277819 -0.332286 ESP Fit Center 7776 is at 7.403555 -0.935012 -0.332286 ESP Fit Center 7777 is at 7.587406 -0.553243 -0.332286 ESP Fit Center 7778 is at 7.700134 -0.144781 -0.332286 ESP Fit Center 7779 is at 7.629841 0.277245 -0.736379 ESP Fit Center 7780 is at 7.589085 0.704056 -0.736379 ESP Fit Center 7781 is at 7.468292 1.115441 -0.736379 ESP Fit Center 7782 is at 7.271826 1.496532 -0.736379 ESP Fit Center 7783 is at 7.006789 -1.279064 -0.736379 ESP Fit Center 7784 is at 7.271826 -0.942042 -0.736379 ESP Fit Center 7785 is at 7.468292 -0.560951 -0.736379 ESP Fit Center 7786 is at 7.589085 -0.149566 -0.736379 ESP Fit Center 7787 is at 7.453040 0.277245 -1.115530 ESP Fit Center 7788 is at 7.410493 0.695636 -1.115530 ESP Fit Center 7789 is at 7.284597 1.096898 -1.115530 ESP Fit Center 7790 is at 7.080503 1.464604 -1.115530 ESP Fit Center 7791 is at 6.806569 -1.229209 -1.115530 ESP Fit Center 7792 is at 7.080503 -0.910114 -1.115530 ESP Fit Center 7793 is at 7.284597 -0.542408 -1.115530 ESP Fit Center 7794 is at 7.410493 -0.141146 -1.115530 ESP Fit Center 7795 is at 7.213085 0.277245 -1.458221 ESP Fit Center 7796 is at 7.163528 0.701234 -1.458221 ESP Fit Center 7797 is at 7.017528 1.102365 -1.458221 ESP Fit Center 7798 is at 6.782956 1.459014 -1.458221 ESP Fit Center 7799 is at 6.782956 -0.904524 -1.458221 ESP Fit Center 7800 is at 7.017528 -0.547875 -1.458221 ESP Fit Center 7801 is at 7.163528 -0.146744 -1.458221 ESP Fit Center 7802 is at 6.917269 0.277245 -1.754037 ESP Fit Center 7803 is at 6.860062 0.693458 -1.754037 ESP Fit Center 7804 is at 6.692683 1.078802 -1.754037 ESP Fit Center 7805 is at 6.427547 1.404698 -1.754037 ESP Fit Center 7806 is at 6.692683 -0.524312 -1.754037 ESP Fit Center 7807 is at 6.860062 -0.138968 -1.754037 ESP Fit Center 7808 is at 6.574579 0.277245 -1.993991 ESP Fit Center 7809 is at 6.502210 0.687669 -1.993991 ESP Fit Center 7810 is at 4.726289 -3.266335 2.202433 ESP Fit Center 7811 is at 5.117911 -3.123796 2.202433 ESP Fit Center 7812 is at 5.437164 -2.855911 2.202433 ESP Fit Center 7813 is at 5.645542 -2.494990 2.202433 ESP Fit Center 7814 is at 6.060601 -2.084566 1.962479 ESP Fit Center 7815 is at 4.412634 -3.623660 1.962479 ESP Fit Center 7816 is at 4.831781 -3.594989 1.962479 ESP Fit Center 7817 is at 5.227649 -3.454298 1.962479 ESP Fit Center 7818 is at 5.570879 -3.212019 1.962479 ESP Fit Center 7819 is at 5.836015 -2.886123 1.962479 ESP Fit Center 7820 is at 6.003394 -2.500779 1.962479 ESP Fit Center 7821 is at 6.356418 -2.084566 1.666663 ESP Fit Center 7822 is at 3.990621 -3.845836 1.666663 ESP Fit Center 7823 is at 4.411011 -3.919962 1.666663 ESP Fit Center 7824 is at 4.837164 -3.895141 1.666663 ESP Fit Center 7825 is at 5.246106 -3.772712 1.666663 ESP Fit Center 7826 is at 5.615791 -3.559274 1.666663 ESP Fit Center 7827 is at 5.926289 -3.266335 1.666663 ESP Fit Center 7828 is at 6.160861 -2.909686 1.666663 ESP Fit Center 7829 is at 6.306860 -2.508554 1.666663 ESP Fit Center 7830 is at 6.596372 -2.084566 1.323972 ESP Fit Center 7831 is at 6.553826 -1.666175 1.323972 ESP Fit Center 7832 is at 3.996939 -4.096676 1.323972 ESP Fit Center 7833 is at 4.412639 -4.160359 1.323972 ESP Fit Center 7834 is at 4.832648 -4.139058 1.323972 ESP Fit Center 7835 is at 5.239771 -4.033647 1.323972 ESP Fit Center 7836 is at 5.617342 -3.848440 1.323972 ESP Fit Center 7837 is at 5.949902 -3.591019 1.323972 ESP Fit Center 7838 is at 6.223836 -3.271924 1.323972 ESP Fit Center 7839 is at 6.427929 -2.904219 1.323972 ESP Fit Center 7840 is at 6.553826 -2.502957 1.323972 ESP Fit Center 7841 is at 6.773173 -2.084566 0.944821 ESP Fit Center 7842 is at 6.732418 -1.657754 0.944821 ESP Fit Center 7843 is at 3.780287 -4.215790 0.944821 ESP Fit Center 7844 is at 4.196954 -4.316873 0.944821 ESP Fit Center 7845 is at 4.625221 -4.337274 0.944821 ESP Fit Center 7846 is at 5.049609 -4.276256 0.944821 ESP Fit Center 7847 is at 5.454781 -4.136024 0.944821 ESP Fit Center 7848 is at 5.826091 -3.921648 0.944821 ESP Fit Center 7849 is at 6.150121 -3.640875 0.944821 ESP Fit Center 7850 is at 6.415158 -3.303853 0.944821 ESP Fit Center 7851 is at 6.611624 -2.922762 0.944821 ESP Fit Center 7852 is at 6.732418 -2.511377 0.944821 ESP Fit Center 7853 is at 6.881450 -2.084566 0.540728 ESP Fit Center 7854 is at 6.843467 -1.662540 0.540728 ESP Fit Center 7855 is at 3.991974 -4.388845 0.540728 ESP Fit Center 7856 is at 4.411871 -4.445724 0.540728 ESP Fit Center 7857 is at 4.835177 -4.426714 0.540728 ESP Fit Center 7858 is at 5.248285 -4.332424 0.540728 ESP Fit Center 7859 is at 5.637918 -4.165887 0.540728 ESP Fit Center 7860 is at 5.991553 -3.932455 0.540728 ESP Fit Center 7861 is at 6.297824 -3.639629 0.540728 ESP Fit Center 7862 is at 6.546888 -3.296823 0.540728 ESP Fit Center 7863 is at 6.730738 -2.915054 0.540728 ESP Fit Center 7864 is at 6.843467 -2.506592 0.540728 ESP Fit Center 7865 is at 6.917911 -2.084566 0.123972 ESP Fit Center 7866 is at 6.881450 -1.667810 0.123972 ESP Fit Center 7867 is at 4.101155 -4.448104 0.123972 ESP Fit Center 7868 is at 4.517911 -4.484566 0.123972 ESP Fit Center 7869 is at 4.934667 -4.448104 0.123972 ESP Fit Center 7870 is at 5.338759 -4.339828 0.123972 ESP Fit Center 7871 is at 5.717911 -4.163027 0.123972 ESP Fit Center 7872 is at 6.060601 -3.923072 0.123972 ESP Fit Center 7873 is at 6.356418 -3.627256 0.123972 ESP Fit Center 7874 is at 6.596372 -3.284566 0.123972 ESP Fit Center 7875 is at 6.773173 -2.905414 0.123972 ESP Fit Center 7876 is at 6.881450 -2.501321 0.123972 ESP Fit Center 7877 is at 6.881450 -2.084566 -0.292783 ESP Fit Center 7878 is at 6.843467 -1.662540 -0.292783 ESP Fit Center 7879 is at 3.991974 -4.388845 -0.292783 ESP Fit Center 7880 is at 4.411871 -4.445724 -0.292783 ESP Fit Center 7881 is at 4.835177 -4.426714 -0.292783 ESP Fit Center 7882 is at 5.248285 -4.332424 -0.292783 ESP Fit Center 7883 is at 5.637918 -4.165887 -0.292783 ESP Fit Center 7884 is at 5.991553 -3.932455 -0.292783 ESP Fit Center 7885 is at 6.297824 -3.639629 -0.292783 ESP Fit Center 7886 is at 6.546888 -3.296823 -0.292783 ESP Fit Center 7887 is at 6.730738 -2.915054 -0.292783 ESP Fit Center 7888 is at 6.843467 -2.506592 -0.292783 ESP Fit Center 7889 is at 6.773173 -2.084566 -0.696876 ESP Fit Center 7890 is at 6.732418 -1.657754 -0.696876 ESP Fit Center 7891 is at 3.780287 -4.215790 -0.696876 ESP Fit Center 7892 is at 4.196954 -4.316873 -0.696876 ESP Fit Center 7893 is at 4.625221 -4.337274 -0.696876 ESP Fit Center 7894 is at 5.049609 -4.276256 -0.696876 ESP Fit Center 7895 is at 5.454781 -4.136024 -0.696876 ESP Fit Center 7896 is at 5.826091 -3.921648 -0.696876 ESP Fit Center 7897 is at 6.150121 -3.640875 -0.696876 ESP Fit Center 7898 is at 6.415158 -3.303853 -0.696876 ESP Fit Center 7899 is at 6.611624 -2.922762 -0.696876 ESP Fit Center 7900 is at 6.732418 -2.511377 -0.696876 ESP Fit Center 7901 is at 6.596372 -2.084566 -1.076028 ESP Fit Center 7902 is at 3.996939 -4.096676 -1.076028 ESP Fit Center 7903 is at 4.412639 -4.160359 -1.076028 ESP Fit Center 7904 is at 4.832648 -4.139058 -1.076028 ESP Fit Center 7905 is at 5.239771 -4.033647 -1.076028 ESP Fit Center 7906 is at 5.617342 -3.848440 -1.076028 ESP Fit Center 7907 is at 5.949902 -3.591019 -1.076028 ESP Fit Center 7908 is at 6.223836 -3.271924 -1.076028 ESP Fit Center 7909 is at 6.427929 -2.904219 -1.076028 ESP Fit Center 7910 is at 6.553826 -2.502957 -1.076028 ESP Fit Center 7911 is at 6.356418 -2.084566 -1.418718 ESP Fit Center 7912 is at 4.411011 -3.919962 -1.418718 ESP Fit Center 7913 is at 4.837164 -3.895141 -1.418718 ESP Fit Center 7914 is at 5.246106 -3.772712 -1.418718 ESP Fit Center 7915 is at 5.615791 -3.559274 -1.418718 ESP Fit Center 7916 is at 5.926289 -3.266335 -1.418718 ESP Fit Center 7917 is at 6.160861 -2.909686 -1.418718 ESP Fit Center 7918 is at 6.306860 -2.508554 -1.418718 ESP Fit Center 7919 is at 4.412634 -3.623660 -1.714534 ESP Fit Center 7920 is at 4.831781 -3.594989 -1.714534 ESP Fit Center 7921 is at 5.227649 -3.454298 -1.714534 ESP Fit Center 7922 is at 5.570879 -3.212019 -1.714534 ESP Fit Center 7923 is at 5.836015 -2.886123 -1.714534 ESP Fit Center 7924 is at 6.003394 -2.500779 -1.714534 ESP Fit Center 7925 is at 5.117911 -3.123796 -1.954489 ESP Fit Center 7926 is at 5.437164 -2.855911 -1.954489 ESP Fit Center 7927 is at 1.972264 -3.670270 2.149803 ESP Fit Center 7928 is at 2.389019 -3.670270 2.149803 ESP Fit Center 7929 is at 2.075365 -4.027595 1.909849 ESP Fit Center 7930 is at 2.494511 -3.998924 1.909849 ESP Fit Center 7931 is at 2.890379 -3.858233 1.909849 ESP Fit Center 7932 is at 2.073742 -4.323897 1.614033 ESP Fit Center 7933 is at 2.499895 -4.299076 1.614033 ESP Fit Center 7934 is at 2.908837 -4.176647 1.614033 ESP Fit Center 7935 is at 3.278522 -3.963210 1.614033 ESP Fit Center 7936 is at 2.495378 -4.542994 1.271342 ESP Fit Center 7937 is at 2.902502 -4.437582 1.271342 ESP Fit Center 7938 is at 3.280073 -4.252375 1.271342 ESP Fit Center 7939 is at 2.287951 -4.741209 0.892191 ESP Fit Center 7940 is at 2.712340 -4.680191 0.892191 ESP Fit Center 7941 is at 3.117511 -4.539959 0.892191 ESP Fit Center 7942 is at 3.488822 -4.325583 0.892191 ESP Fit Center 7943 is at 2.497907 -4.830649 0.488098 ESP Fit Center 7944 is at 2.911015 -4.736359 0.488098 ESP Fit Center 7945 is at 3.300648 -4.569822 0.488098 ESP Fit Center 7946 is at 3.654284 -4.336390 0.488098 ESP Fit Center 7947 is at 2.180642 -4.888501 0.071342 ESP Fit Center 7948 is at 2.597397 -4.852039 0.071342 ESP Fit Center 7949 is at 3.001490 -4.743763 0.071342 ESP Fit Center 7950 is at 3.380642 -4.566962 0.071342 ESP Fit Center 7951 is at 2.497907 -4.830649 -0.345413 ESP Fit Center 7952 is at 2.911015 -4.736359 -0.345413 ESP Fit Center 7953 is at 3.300648 -4.569822 -0.345413 ESP Fit Center 7954 is at 3.654284 -4.336390 -0.345413 ESP Fit Center 7955 is at 2.287951 -4.741209 -0.749506 ESP Fit Center 7956 is at 2.712340 -4.680191 -0.749506 ESP Fit Center 7957 is at 3.117511 -4.539959 -0.749506 ESP Fit Center 7958 is at 3.488822 -4.325583 -0.749506 ESP Fit Center 7959 is at 2.495378 -4.542994 -1.128658 ESP Fit Center 7960 is at 2.902502 -4.437582 -1.128658 ESP Fit Center 7961 is at 3.280073 -4.252375 -1.128658 ESP Fit Center 7962 is at 2.499895 -4.299076 -1.471348 ESP Fit Center 7963 is at 2.908837 -4.176647 -1.471348 ESP Fit Center 7964 is at 2.075365 -4.027595 -1.767164 ESP Fit Center 7965 is at 2.494511 -3.998924 -1.767164 ESP Fit Center 7966 is at 2.890379 -3.858233 -1.767164 ESP Fit Center 7967 is at 1.972264 -3.670270 -2.007119 ESP Fit Center 7968 is at 4.062825 2.484676 2.989318 ESP Fit Center 7969 is at 4.471325 2.484676 2.961376 ESP Fit Center 7970 is at 4.267075 2.838448 2.961376 ESP Fit Center 7971 is at 3.858575 2.838448 2.961376 ESP Fit Center 7972 is at 3.654325 2.484676 2.961376 ESP Fit Center 7973 is at 3.858575 2.130905 2.961376 ESP Fit Center 7974 is at 4.267075 2.130905 2.961376 ESP Fit Center 7975 is at 4.872215 2.484676 2.878070 ESP Fit Center 7976 is at 4.763777 2.889372 2.878070 ESP Fit Center 7977 is at 4.467520 3.185629 2.878070 ESP Fit Center 7978 is at 4.062825 3.294067 2.878070 ESP Fit Center 7979 is at 3.658130 3.185629 2.878070 ESP Fit Center 7980 is at 3.361872 2.889372 2.878070 ESP Fit Center 7981 is at 3.253434 2.484676 2.878070 ESP Fit Center 7982 is at 3.361872 2.079981 2.878070 ESP Fit Center 7983 is at 4.467520 1.783724 2.878070 ESP Fit Center 7984 is at 4.763777 2.079981 2.878070 ESP Fit Center 7985 is at 5.258028 2.484676 2.740952 ESP Fit Center 7986 is at 5.185948 2.893460 2.740952 ESP Fit Center 7987 is at 4.978404 3.252938 2.740952 ESP Fit Center 7988 is at 4.660426 3.519753 2.740952 ESP Fit Center 7989 is at 4.270370 3.661722 2.740952 ESP Fit Center 7990 is at 3.855280 3.661722 2.740952 ESP Fit Center 7991 is at 3.465223 3.519753 2.740952 ESP Fit Center 7992 is at 3.147246 3.252938 2.740952 ESP Fit Center 7993 is at 2.939701 2.893460 2.740952 ESP Fit Center 7994 is at 2.867622 2.484676 2.740952 ESP Fit Center 7995 is at 4.978404 1.716415 2.740952 ESP Fit Center 7996 is at 5.185948 2.075893 2.740952 ESP Fit Center 7997 is at 5.621577 2.484676 2.552576 ESP Fit Center 7998 is at 5.563774 2.905223 2.552576 ESP Fit Center 7999 is at 5.394653 3.294579 2.552576 ESP Fit Center 8000 is at 5.126756 3.623868 2.552576 ESP Fit Center 8001 is at 4.779952 3.868669 2.552576 ESP Fit Center 8002 is at 4.379962 4.010826 2.552576 ESP Fit Center 8003 is at 3.956452 4.039795 2.552576 ESP Fit Center 8004 is at 3.540831 3.953427 2.552576 ESP Fit Center 8005 is at 3.163923 3.758130 2.552576 ESP Fit Center 8006 is at 2.853683 3.468386 2.552576 ESP Fit Center 8007 is at 2.633120 3.105685 2.552576 ESP Fit Center 8008 is at 2.518591 2.696926 2.552576 ESP Fit Center 8009 is at 5.394653 1.674774 2.552576 ESP Fit Center 8010 is at 5.563774 2.064130 2.552576 ESP Fit Center 8011 is at 5.956089 2.484676 2.316452 ESP Fit Center 8012 is at 5.911825 2.891672 2.316452 ESP Fit Center 8013 is at 5.781105 3.279637 2.316452 ESP Fit Center 8014 is at 5.570039 3.630431 2.316452 ESP Fit Center 8015 is at 5.288498 3.927650 2.316452 ESP Fit Center 8016 is at 4.949646 4.157398 2.316452 ESP Fit Center 8017 is at 4.569327 4.308931 2.316452 ESP Fit Center 8018 is at 4.165324 4.375164 2.316452 ESP Fit Center 8019 is at 3.756529 4.352999 2.316452 ESP Fit Center 8020 is at 3.362056 4.243474 2.316452 ESP Fit Center 8021 is at 3.000350 4.051710 2.316452 ESP Fit Center 8022 is at 2.688324 3.786673 2.316452 ESP Fit Center 8023 is at 2.440568 3.460756 2.316452 ESP Fit Center 8024 is at 2.268667 3.089199 2.316452 ESP Fit Center 8025 is at 5.781105 1.689716 2.316452 ESP Fit Center 8026 is at 5.911825 2.077681 2.316452 ESP Fit Center 8027 is at 5.649617 3.997680 2.036977 ESP Fit Center 8028 is at 5.334604 4.270641 2.036977 ESP Fit Center 8029 is at 4.973625 4.479052 2.036977 ESP Fit Center 8030 is at 4.579728 4.615381 2.036977 ESP Fit Center 8031 is at 4.167149 4.674701 2.036977 ESP Fit Center 8032 is at 3.750798 4.654868 2.036977 ESP Fit Center 8033 is at 3.345726 4.556598 2.036977 ESP Fit Center 8034 is at 2.114046 3.489342 2.036977 ESP Fit Center 8035 is at 1.959129 3.102377 2.036977 ESP Fit Center 8036 is at 6.098279 1.669804 2.036977 ESP Fit Center 8037 is at 5.682079 4.324506 1.719359 ESP Fit Center 8038 is at 5.347855 4.571697 1.719359 ESP Fit Center 8039 is at 4.976662 4.758849 1.719359 ESP Fit Center 8040 is at 4.579181 4.880576 1.719359 ESP Fit Center 8041 is at 4.166844 4.933378 1.719359 ESP Fit Center 8042 is at 3.751516 4.915735 1.719359 ESP Fit Center 8043 is at 5.628482 4.639619 1.369513 ESP Fit Center 8044 is at 5.272099 4.858011 1.369513 ESP Fit Center 8045 is at 4.885940 5.017964 1.369513 ESP Fit Center 8046 is at 4.479512 5.115538 1.369513 ESP Fit Center 8047 is at 4.062825 5.148332 1.369513 ESP Fit Center 8048 is at 5.535410 4.897599 0.993957 ESP Fit Center 8049 is at 5.168393 5.086295 0.993957 ESP Fit Center 8050 is at 4.777813 5.219543 0.993957 ESP Fit Center 8051 is at 4.371993 5.294501 0.993957 ESP Fit Center 8052 is at 5.705315 4.919769 0.599686 ESP Fit Center 8053 is at 5.350431 5.124661 0.599686 ESP Fit Center 8054 is at 4.970486 5.278169 0.599686 ESP Fit Center 8055 is at 4.572873 5.377305 0.599686 ESP Fit Center 8056 is at 5.736493 4.965991 0.194045 ESP Fit Center 8057 is at 5.374872 5.174773 0.194045 ESP Fit Center 8058 is at 4.987715 5.331195 0.194045 ESP Fit Center 8059 is at 4.582555 5.432212 0.194045 ESP Fit Center 8060 is at 5.736493 4.965991 -0.215410 ESP Fit Center 8061 is at 5.374872 5.174773 -0.215410 ESP Fit Center 8062 is at 4.987715 5.331195 -0.215410 ESP Fit Center 8063 is at 4.582555 5.432212 -0.215410 ESP Fit Center 8064 is at 5.705315 4.919769 -0.621050 ESP Fit Center 8065 is at 5.350431 5.124661 -0.621050 ESP Fit Center 8066 is at 4.970486 5.278169 -0.621050 ESP Fit Center 8067 is at 4.572873 5.377305 -0.621050 ESP Fit Center 8068 is at 5.535410 4.897599 -1.015321 ESP Fit Center 8069 is at 5.168393 5.086295 -1.015321 ESP Fit Center 8070 is at 4.777813 5.219543 -1.015321 ESP Fit Center 8071 is at 4.371993 5.294501 -1.015321 ESP Fit Center 8072 is at 5.628482 4.639619 -1.390877 ESP Fit Center 8073 is at 5.272099 4.858011 -1.390877 ESP Fit Center 8074 is at 4.885940 5.017964 -1.390877 ESP Fit Center 8075 is at 4.479512 5.115538 -1.390877 ESP Fit Center 8076 is at 5.682079 4.324506 -1.740723 ESP Fit Center 8077 is at 5.347855 4.571697 -1.740723 ESP Fit Center 8078 is at 4.976662 4.758849 -1.740723 ESP Fit Center 8079 is at 4.579181 4.880576 -1.740723 ESP Fit Center 8080 is at 4.166844 4.933378 -1.740723 ESP Fit Center 8081 is at 5.907280 3.670036 -2.058342 ESP Fit Center 8082 is at 5.649617 3.997680 -2.058342 ESP Fit Center 8083 is at 5.334604 4.270641 -2.058342 ESP Fit Center 8084 is at 4.973625 4.479052 -2.058342 ESP Fit Center 8085 is at 4.579728 4.615381 -2.058342 ESP Fit Center 8086 is at 4.167149 4.674701 -2.058342 ESP Fit Center 8087 is at 3.750798 4.654868 -2.058342 ESP Fit Center 8088 is at 1.959129 3.102377 -2.058342 ESP Fit Center 8089 is at 6.098279 1.669804 -2.058342 ESP Fit Center 8090 is at 6.215711 2.069742 -2.058342 ESP Fit Center 8091 is at 5.956089 2.484676 -2.337816 ESP Fit Center 8092 is at 5.911825 2.891672 -2.337816 ESP Fit Center 8093 is at 5.781105 3.279637 -2.337816 ESP Fit Center 8094 is at 5.570039 3.630431 -2.337816 ESP Fit Center 8095 is at 5.288498 3.927650 -2.337816 ESP Fit Center 8096 is at 4.949646 4.157398 -2.337816 ESP Fit Center 8097 is at 4.569327 4.308931 -2.337816 ESP Fit Center 8098 is at 4.165324 4.375164 -2.337816 ESP Fit Center 8099 is at 3.756529 4.352999 -2.337816 ESP Fit Center 8100 is at 3.362056 4.243474 -2.337816 ESP Fit Center 8101 is at 3.000350 4.051710 -2.337816 ESP Fit Center 8102 is at 2.688324 3.786673 -2.337816 ESP Fit Center 8103 is at 2.440568 3.460756 -2.337816 ESP Fit Center 8104 is at 2.268667 3.089199 -2.337816 ESP Fit Center 8105 is at 5.781105 1.689716 -2.337816 ESP Fit Center 8106 is at 5.911825 2.077681 -2.337816 ESP Fit Center 8107 is at 5.621577 2.484676 -2.573941 ESP Fit Center 8108 is at 5.563774 2.905223 -2.573941 ESP Fit Center 8109 is at 5.394653 3.294579 -2.573941 ESP Fit Center 8110 is at 5.126756 3.623868 -2.573941 ESP Fit Center 8111 is at 4.779952 3.868669 -2.573941 ESP Fit Center 8112 is at 4.379962 4.010826 -2.573941 ESP Fit Center 8113 is at 3.956452 4.039795 -2.573941 ESP Fit Center 8114 is at 3.540831 3.953427 -2.573941 ESP Fit Center 8115 is at 3.163923 3.758130 -2.573941 ESP Fit Center 8116 is at 2.853683 3.468386 -2.573941 ESP Fit Center 8117 is at 2.633120 3.105685 -2.573941 ESP Fit Center 8118 is at 2.518591 2.696926 -2.573941 ESP Fit Center 8119 is at 5.126756 1.345485 -2.573941 ESP Fit Center 8120 is at 5.394653 1.674774 -2.573941 ESP Fit Center 8121 is at 5.563774 2.064130 -2.573941 ESP Fit Center 8122 is at 5.258028 2.484676 -2.762316 ESP Fit Center 8123 is at 5.185948 2.893460 -2.762316 ESP Fit Center 8124 is at 4.978404 3.252938 -2.762316 ESP Fit Center 8125 is at 4.660426 3.519753 -2.762316 ESP Fit Center 8126 is at 4.270370 3.661722 -2.762316 ESP Fit Center 8127 is at 3.855280 3.661722 -2.762316 ESP Fit Center 8128 is at 3.465223 3.519753 -2.762316 ESP Fit Center 8129 is at 3.147246 3.252938 -2.762316 ESP Fit Center 8130 is at 2.939701 2.893460 -2.762316 ESP Fit Center 8131 is at 2.867622 2.484676 -2.762316 ESP Fit Center 8132 is at 2.939701 2.075893 -2.762316 ESP Fit Center 8133 is at 4.660426 1.449600 -2.762316 ESP Fit Center 8134 is at 4.978404 1.716415 -2.762316 ESP Fit Center 8135 is at 5.185948 2.075893 -2.762316 ESP Fit Center 8136 is at 4.872215 2.484676 -2.899434 ESP Fit Center 8137 is at 4.763777 2.889372 -2.899434 ESP Fit Center 8138 is at 4.467520 3.185629 -2.899434 ESP Fit Center 8139 is at 4.062825 3.294067 -2.899434 ESP Fit Center 8140 is at 3.658130 3.185629 -2.899434 ESP Fit Center 8141 is at 3.361872 2.889372 -2.899434 ESP Fit Center 8142 is at 3.253434 2.484676 -2.899434 ESP Fit Center 8143 is at 3.361872 2.079981 -2.899434 ESP Fit Center 8144 is at 3.658130 1.783724 -2.899434 ESP Fit Center 8145 is at 4.062825 1.675286 -2.899434 ESP Fit Center 8146 is at 4.467520 1.783724 -2.899434 ESP Fit Center 8147 is at 4.763777 2.079981 -2.899434 ESP Fit Center 8148 is at 4.471325 2.484676 -2.982740 ESP Fit Center 8149 is at 4.267075 2.838448 -2.982740 ESP Fit Center 8150 is at 3.858575 2.838448 -2.982740 ESP Fit Center 8151 is at 3.654325 2.484676 -2.982740 ESP Fit Center 8152 is at 3.858575 2.130905 -2.982740 ESP Fit Center 8153 is at 4.267075 2.130905 -2.982740 ESP Fit Center 8154 is at 4.062825 2.484676 -3.010682 ESP Fit Center 8155 is at 2.791921 4.356482 2.027429 ESP Fit Center 8156 is at 2.472667 4.088596 2.027429 ESP Fit Center 8157 is at 3.286644 4.856345 1.787474 ESP Fit Center 8158 is at 2.875305 4.770868 1.787474 ESP Fit Center 8159 is at 2.502282 4.577583 1.787474 ESP Fit Center 8160 is at 2.195239 4.290824 1.787474 ESP Fit Center 8161 is at 1.976948 3.931861 1.787474 ESP Fit Center 8162 is at 1.863599 3.527314 1.787474 ESP Fit Center 8163 is at 3.711174 5.127827 1.491658 ESP Fit Center 8164 is at 3.285021 5.152647 1.491658 ESP Fit Center 8165 is at 2.864631 5.078521 1.491658 ESP Fit Center 8166 is at 2.472667 4.909445 1.491658 ESP Fit Center 8167 is at 2.130261 4.654532 1.491658 ESP Fit Center 8168 is at 1.855871 4.327527 1.491658 ESP Fit Center 8169 is at 1.664290 3.946058 1.491658 ESP Fit Center 8170 is at 4.113781 5.266332 1.148968 ESP Fit Center 8171 is at 3.706658 5.371744 1.148968 ESP Fit Center 8172 is at 3.286648 5.393044 1.148968 ESP Fit Center 8173 is at 2.870949 5.329362 1.148968 ESP Fit Center 8174 is at 2.476579 5.183303 1.148968 ESP Fit Center 8175 is at 2.119682 4.960848 1.148968 ESP Fit Center 8176 is at 1.814872 4.671103 1.148968 ESP Fit Center 8177 is at 1.574625 4.325932 1.148968 ESP Fit Center 8178 is at 1.408780 3.939466 1.148968 ESP Fit Center 8179 is at 3.923619 5.508941 0.769816 ESP Fit Center 8180 is at 3.499230 5.569959 0.769816 ESP Fit Center 8181 is at 3.070963 5.549558 0.769816 ESP Fit Center 8182 is at 2.654297 5.448476 0.769816 ESP Fit Center 8183 is at 2.264290 5.270366 0.769816 ESP Fit Center 8184 is at 1.915038 5.021665 0.769816 ESP Fit Center 8185 is at 1.619165 4.711362 0.769816 ESP Fit Center 8186 is at 1.387364 4.350672 0.769816 ESP Fit Center 8187 is at 4.122294 5.565110 0.365723 ESP Fit Center 8188 is at 3.709186 5.659399 0.365723 ESP Fit Center 8189 is at 3.285881 5.678410 0.365723 ESP Fit Center 8190 is at 2.865984 5.621531 0.365723 ESP Fit Center 8191 is at 2.462991 5.490591 0.365723 ESP Fit Center 8192 is at 2.089854 5.289797 0.365723 ESP Fit Center 8193 is at 1.758568 5.025605 0.365723 ESP Fit Center 8194 is at 1.479778 4.706504 0.365723 ESP Fit Center 8195 is at 1.262446 4.342752 0.365723 ESP Fit Center 8196 is at 4.212769 5.572513 -0.051032 ESP Fit Center 8197 is at 3.808676 5.680790 -0.051032 ESP Fit Center 8198 is at 3.391921 5.717251 -0.051032 ESP Fit Center 8199 is at 2.975165 5.680790 -0.051032 ESP Fit Center 8200 is at 2.571072 5.572513 -0.051032 ESP Fit Center 8201 is at 2.191921 5.395712 -0.051032 ESP Fit Center 8202 is at 1.849231 5.155758 -0.051032 ESP Fit Center 8203 is at 1.553414 4.859941 -0.051032 ESP Fit Center 8204 is at 1.313460 4.517251 -0.051032 ESP Fit Center 8205 is at 1.136658 4.138100 -0.051032 ESP Fit Center 8206 is at 4.122294 5.565110 -0.467788 ESP Fit Center 8207 is at 3.709186 5.659399 -0.467788 ESP Fit Center 8208 is at 3.285881 5.678410 -0.467788 ESP Fit Center 8209 is at 2.865984 5.621531 -0.467788 ESP Fit Center 8210 is at 2.462991 5.490591 -0.467788 ESP Fit Center 8211 is at 2.089854 5.289797 -0.467788 ESP Fit Center 8212 is at 1.758568 5.025605 -0.467788 ESP Fit Center 8213 is at 1.479778 4.706504 -0.467788 ESP Fit Center 8214 is at 1.262446 4.342752 -0.467788 ESP Fit Center 8215 is at 4.328791 5.368710 -0.871881 ESP Fit Center 8216 is at 3.923619 5.508941 -0.871881 ESP Fit Center 8217 is at 3.499230 5.569959 -0.871881 ESP Fit Center 8218 is at 3.070963 5.549558 -0.871881 ESP Fit Center 8219 is at 2.654297 5.448476 -0.871881 ESP Fit Center 8220 is at 2.264290 5.270366 -0.871881 ESP Fit Center 8221 is at 1.915038 5.021665 -0.871881 ESP Fit Center 8222 is at 1.619165 4.711362 -0.871881 ESP Fit Center 8223 is at 1.387364 4.350672 -0.871881 ESP Fit Center 8224 is at 4.113781 5.266332 -1.251032 ESP Fit Center 8225 is at 3.706658 5.371744 -1.251032 ESP Fit Center 8226 is at 3.286648 5.393044 -1.251032 ESP Fit Center 8227 is at 2.870949 5.329362 -1.251032 ESP Fit Center 8228 is at 2.476579 5.183303 -1.251032 ESP Fit Center 8229 is at 2.119682 4.960848 -1.251032 ESP Fit Center 8230 is at 1.814872 4.671103 -1.251032 ESP Fit Center 8231 is at 1.574625 4.325932 -1.251032 ESP Fit Center 8232 is at 1.408780 3.939466 -1.251032 ESP Fit Center 8233 is at 3.711174 5.127827 -1.593722 ESP Fit Center 8234 is at 3.285021 5.152647 -1.593722 ESP Fit Center 8235 is at 2.864631 5.078521 -1.593722 ESP Fit Center 8236 is at 2.472667 4.909445 -1.593722 ESP Fit Center 8237 is at 2.130261 4.654532 -1.593722 ESP Fit Center 8238 is at 1.855871 4.327527 -1.593722 ESP Fit Center 8239 is at 1.664290 3.946058 -1.593722 ESP Fit Center 8240 is at 3.705790 4.827675 -1.889539 ESP Fit Center 8241 is at 3.286644 4.856345 -1.889539 ESP Fit Center 8242 is at 2.875305 4.770868 -1.889539 ESP Fit Center 8243 is at 2.502282 4.577583 -1.889539 ESP Fit Center 8244 is at 2.195239 4.290824 -1.889539 ESP Fit Center 8245 is at 1.976948 3.931861 -1.889539 ESP Fit Center 8246 is at 1.863599 3.527314 -1.889539 ESP Fit Center 8247 is at 3.183543 4.499021 -2.129493 ESP Fit Center 8248 is at 2.791921 4.356482 -2.129493 ESP Fit Center 8249 is at 2.472667 4.088596 -2.129493 ESP Fit Center 8250 is at 2.264290 3.727675 -2.129493 ESP Fit Center 8251 is at 6.320503 2.650185 2.092143 ESP Fit Center 8252 is at 6.248134 3.060609 2.092143 ESP Fit Center 8253 is at 6.039756 3.421530 2.092143 ESP Fit Center 8254 is at 6.248134 2.239761 2.092143 ESP Fit Center 8255 is at 6.663193 2.650185 1.852189 ESP Fit Center 8256 is at 6.605986 3.066398 1.852189 ESP Fit Center 8257 is at 6.438607 3.451742 1.852189 ESP Fit Center 8258 is at 6.173471 3.777639 1.852189 ESP Fit Center 8259 is at 6.438607 1.848628 1.852189 ESP Fit Center 8260 is at 6.605986 2.233972 1.852189 ESP Fit Center 8261 is at 6.959009 2.650185 1.556372 ESP Fit Center 8262 is at 6.909452 3.074174 1.556372 ESP Fit Center 8263 is at 6.763452 3.475305 1.556372 ESP Fit Center 8264 is at 6.528880 3.831954 1.556372 ESP Fit Center 8265 is at 6.218383 4.124894 1.556372 ESP Fit Center 8266 is at 5.848698 4.338332 1.556372 ESP Fit Center 8267 is at 6.763452 1.825065 1.556372 ESP Fit Center 8268 is at 6.909452 2.226196 1.556372 ESP Fit Center 8269 is at 7.198964 2.650185 1.213682 ESP Fit Center 8270 is at 7.156417 3.068576 1.213682 ESP Fit Center 8271 is at 7.030521 3.469838 1.213682 ESP Fit Center 8272 is at 6.826427 3.837544 1.213682 ESP Fit Center 8273 is at 6.552493 4.156639 1.213682 ESP Fit Center 8274 is at 6.219934 4.414059 1.213682 ESP Fit Center 8275 is at 5.842363 4.599266 1.213682 ESP Fit Center 8276 is at 7.030521 1.830532 1.213682 ESP Fit Center 8277 is at 7.156417 2.231794 1.213682 ESP Fit Center 8278 is at 7.375765 2.650185 0.834530 ESP Fit Center 8279 is at 7.335009 3.076996 0.834530 ESP Fit Center 8280 is at 7.214216 3.488381 0.834530 ESP Fit Center 8281 is at 7.017750 3.869472 0.834530 ESP Fit Center 8282 is at 6.752713 4.206494 0.834530 ESP Fit Center 8283 is at 6.428683 4.487268 0.834530 ESP Fit Center 8284 is at 6.057372 4.701644 0.834530 ESP Fit Center 8285 is at 7.214216 1.811989 0.834530 ESP Fit Center 8286 is at 7.335009 2.223374 0.834530 ESP Fit Center 8287 is at 7.484041 2.650185 0.430438 ESP Fit Center 8288 is at 7.446058 3.072211 0.430438 ESP Fit Center 8289 is at 7.333330 3.480673 0.430438 ESP Fit Center 8290 is at 7.149479 3.862442 0.430438 ESP Fit Center 8291 is at 6.900416 4.205249 0.430438 ESP Fit Center 8292 is at 6.594145 4.498074 0.430438 ESP Fit Center 8293 is at 6.240509 4.731507 0.430438 ESP Fit Center 8294 is at 5.850876 4.898044 0.430438 ESP Fit Center 8295 is at 7.333330 1.819697 0.430438 ESP Fit Center 8296 is at 7.446058 2.228159 0.430438 ESP Fit Center 8297 is at 7.520503 2.650185 0.013682 ESP Fit Center 8298 is at 7.484041 3.066941 0.013682 ESP Fit Center 8299 is at 7.375765 3.471034 0.013682 ESP Fit Center 8300 is at 7.198964 3.850185 0.013682 ESP Fit Center 8301 is at 6.959009 4.192875 0.013682 ESP Fit Center 8302 is at 6.663193 4.488692 0.013682 ESP Fit Center 8303 is at 6.320503 4.728646 0.013682 ESP Fit Center 8304 is at 5.941351 4.905447 0.013682 ESP Fit Center 8305 is at 7.375765 1.829337 0.013682 ESP Fit Center 8306 is at 7.484041 2.233430 0.013682 ESP Fit Center 8307 is at 7.484041 2.650185 -0.403074 ESP Fit Center 8308 is at 7.446058 3.072211 -0.403074 ESP Fit Center 8309 is at 7.333330 3.480673 -0.403074 ESP Fit Center 8310 is at 7.149479 3.862442 -0.403074 ESP Fit Center 8311 is at 6.900416 4.205249 -0.403074 ESP Fit Center 8312 is at 6.594145 4.498074 -0.403074 ESP Fit Center 8313 is at 6.240509 4.731507 -0.403074 ESP Fit Center 8314 is at 5.850876 4.898044 -0.403074 ESP Fit Center 8315 is at 7.333330 1.819697 -0.403074 ESP Fit Center 8316 is at 7.446058 2.228159 -0.403074 ESP Fit Center 8317 is at 7.375765 2.650185 -0.807166 ESP Fit Center 8318 is at 7.335009 3.076996 -0.807166 ESP Fit Center 8319 is at 7.214216 3.488381 -0.807166 ESP Fit Center 8320 is at 7.017750 3.869472 -0.807166 ESP Fit Center 8321 is at 6.752713 4.206494 -0.807166 ESP Fit Center 8322 is at 6.428683 4.487268 -0.807166 ESP Fit Center 8323 is at 6.057372 4.701644 -0.807166 ESP Fit Center 8324 is at 7.214216 1.811989 -0.807166 ESP Fit Center 8325 is at 7.335009 2.223374 -0.807166 ESP Fit Center 8326 is at 7.198964 2.650185 -1.186318 ESP Fit Center 8327 is at 7.156417 3.068576 -1.186318 ESP Fit Center 8328 is at 7.030521 3.469838 -1.186318 ESP Fit Center 8329 is at 6.826427 3.837544 -1.186318 ESP Fit Center 8330 is at 6.552493 4.156639 -1.186318 ESP Fit Center 8331 is at 6.219934 4.414059 -1.186318 ESP Fit Center 8332 is at 5.842363 4.599266 -1.186318 ESP Fit Center 8333 is at 7.030521 1.830532 -1.186318 ESP Fit Center 8334 is at 7.156417 2.231794 -1.186318 ESP Fit Center 8335 is at 6.959009 2.650185 -1.529008 ESP Fit Center 8336 is at 6.909452 3.074174 -1.529008 ESP Fit Center 8337 is at 6.763452 3.475305 -1.529008 ESP Fit Center 8338 is at 6.528880 3.831954 -1.529008 ESP Fit Center 8339 is at 6.218383 4.124894 -1.529008 ESP Fit Center 8340 is at 6.763452 1.825065 -1.529008 ESP Fit Center 8341 is at 6.909452 2.226196 -1.529008 ESP Fit Center 8342 is at 6.663193 2.650185 -1.824825 ESP Fit Center 8343 is at 6.605986 3.066398 -1.824825 ESP Fit Center 8344 is at 6.438607 3.451742 -1.824825 ESP Fit Center 8345 is at 6.173471 3.777639 -1.824825 ESP Fit Center 8346 is at 6.438607 1.848628 -1.824825 ESP Fit Center 8347 is at 6.605986 2.233972 -1.824825 ESP Fit Center 8348 is at 6.320503 2.650185 -2.064779 ESP Fit Center 8349 is at 6.248134 3.060609 -2.064779 ESP Fit Center 8350 is at 6.039756 3.421530 -2.064779 ESP Fit Center 8351 is at 6.248134 2.239761 -2.064779 Entering OneElI... OneElI was handed 2147310540 working-precision words. Calculate electrostatic properties NBasis = 296 MinDer = 0 MaxDer = 0 NGrid = 8351 NMatD = 1 Requested accuracy = 0.1000D-05 PrtBox: NBox= 1 Levels= 1 BoxLen= 22.46 SMaxX= 17.68 Shift= 7.528395 5.664619 1.786762 Box 1 Number 0 centers from 1 to 98: ShPair: Thresh= 1.00D-06 NBox= 1 BxSize= 2.25D+01 RnKept= 1.24D+01 NSMCal= 4851 NSMKep= 2250 PrmmSu-InSpLW: IPartL= 0 NPrtUS= 12 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 11 NThAct= 12. PrSmSu: IncTry= 512 NBBP= 18789750 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 178742186 working-precision words and 2250 shell-pairs PRISM was handed 178742186 working-precision words and 2250 shell-pairs PRISM was handed 178742186 working-precision words and 2250 shell-pairs PRISM was handed 178742186 working-precision words and 2250 shell-pairs PRISM was handed 178742186 working-precision words and 2250 shell-pairs PRISM was handed 178742186 working-precision words and 2250 shell-pairs PRISM was handed 178742186 working-precision words and 2250 shell-pairs PRISM was handed 178742186 working-precision words and 2250 shell-pairs PRISM was handed 178742186 working-precision words and 2250 shell-pairs PRISM was handed 178742186 working-precision words and 2250 shell-pairs PRISM was handed 178742186 working-precision words and 2250 shell-pairs PRISM was handed 178742186 working-precision words and 2250 shell-pairs IPart= 7 NShTot= 1503180 NBatch= 1519 AvBLen= 989.6 PrsmSu-ThDecC: IPartSL= 7 0 NPrtUSL= 12 1 IThBeg= 0 IThEnd= 11 CPU= -1 GPU= -1 NThAct= 12. IPart= 6 NShTot= 1519882 NBatch= 1540 AvBLen= 986.9 PrsmSu-ThDecC: IPartSL= 6 0 NPrtUSL= 12 1 IThBeg= 0 IThEnd= 11 CPU= -1 GPU= -1 NThAct= 11. IPart= 5 NShTot= 1569988 NBatch= 1631 AvBLen= 962.6 PrsmSu-ThDecC: IPartSL= 5 0 NPrtUSL= 12 1 IThBeg= 0 IThEnd= 11 CPU= -1 GPU= -1 NThAct= 10. IPart= 0 NShTot= 1737008 NBatch= 1821 AvBLen= 953.9 PrsmSu-ThDecC: IPartSL= 0 0 NPrtUSL= 12 1 IThBeg= 0 IThEnd= 11 CPU= -1 GPU= -1 NThAct= 9. IPart= 11 NShTot= 1436372 NBatch= 1446 AvBLen= 993.3 PrsmSu-ThDecC: IPartSL= 11 0 NPrtUSL= 12 1 IThBeg= 0 IThEnd= 11 CPU= -1 GPU= -1 NThAct= 8. IPart= 8 NShTot= 1478127 NBatch= 1496 AvBLen= 988.1 PrsmSu-ThDecC: IPartSL= 8 0 NPrtUSL= 12 1 IThBeg= 0 IThEnd= 11 CPU= -1 GPU= -1 NThAct= 7. IPart= 10 NShTot= 1444723 NBatch= 1458 AvBLen= 990.9 PrsmSu-ThDecC: IPartSL= 10 0 NPrtUSL= 12 1 IThBeg= 0 IThEnd= 11 CPU= -1 GPU= -1 NThAct= 6. IPart= 9 NShTot= 1469776 NBatch= 1489 AvBLen= 987.1 PrsmSu-ThDecC: IPartSL= 9 0 NPrtUSL= 12 1 IThBeg= 0 IThEnd= 11 CPU= -1 GPU= -1 NThAct= 5. IPart= 4 NShTot= 1620094 NBatch= 1694 AvBLen= 956.4 PrsmSu-ThDecC: IPartSL= 4 0 NPrtUSL= 12 1 IThBeg= 0 IThEnd= 11 CPU= -1 GPU= -1 NThAct= 4. IPart= 3 NShTot= 1636796 NBatch= 1717 AvBLen= 953.3 PrsmSu-ThDecC: IPartSL= 3 0 NPrtUSL= 12 1 IThBeg= 0 IThEnd= 11 CPU= -1 GPU= -1 NThAct= 3. IPart= 2 NShTot= 1670200 NBatch= 1748 AvBLen= 955.5 PrsmSu-ThDecC: IPartSL= 2 0 NPrtUSL= 12 1 IThBeg= 0 IThEnd= 11 CPU= -1 GPU= -1 NThAct= 2. IPart= 1 NShTot= 1703604 NBatch= 1794 AvBLen= 949.6 PrsmSu-ThDecC: IPartSL= 1 0 NPrtUSL= 12 1 IThBeg= 0 IThEnd= 11 CPU= -1 GPU= -1 NThAct= 1. PrSmSu: NxtVal= 6145. 8320 points will be used for fitting atomic charges Fitting point charges to electrostatic potential Charges from ESP fit, RMS= 0.00121 RRMS= 0.06247: ESP charges: 1 1 C 0.397726 2 C -0.417705 3 O -0.722624 4 O -0.666605 5 C 0.958253 6 N -0.798231 7 C 0.823385 8 O -0.632553 9 N -0.215670 10 C 0.076383 11 C -0.442786 12 H 0.066993 13 H 0.117353 14 H 0.113383 15 H 0.445303 16 H 0.204566 17 C 0.327552 18 H 0.110641 19 H 0.465992 20 C -0.502054 21 C 0.647964 22 C -0.387276 23 C -0.071055 24 C -0.376528 25 H 0.214164 26 H 0.182802 27 H 0.145478 28 H 0.241827 29 N -1.199760 30 H 0.447186 31 H 0.445899 Sum of ESP charges = 0.00000 ESP charges with hydrogens summed into heavy atoms: 1 1 C 0.464719 2 C -0.076329 3 O -0.256632 4 O -0.666605 5 C 0.958253 6 N -0.352927 7 C 0.823385 8 O -0.632553 9 N -0.215670 10 C 0.280948 11 C -0.442786 17 C 0.327552 20 C -0.287891 21 C 0.647964 22 C -0.204475 23 C 0.074423 24 C -0.134701 29 N -0.306674 Charge= 0.00000 Dipole= -1.1373 5.2852 0.7073 Tot= 5.4523 ----------------------------------------------------------------- Electrostatic Properties (Atomic Units) ----------------------------------------------------------------- Center Electric -------- Electric Field -------- Potential X Y Z ----------------------------------------------------------------- 1 Atom -14.595776 2 Atom -14.712346 3 Atom -22.271230 4 Atom -22.347594 5 Atom -14.583446 6 Atom -18.262426 7 Atom -14.530245 8 Atom -22.332366 9 Atom -18.248317 10 Atom -14.641085 11 Atom -14.688780 12 Atom -1.087873 13 Atom -1.094660 14 Atom -1.091000 15 Atom -0.957777 16 Atom -1.046555 17 Atom -14.696853 18 Atom -1.092758 19 Atom -0.947284 20 Atom -14.736392 21 Atom -14.695177 22 Atom -14.761546 23 Atom -14.742096 24 Atom -14.756115 25 Atom -1.098340 26 Atom -1.116219 27 Atom -1.116935 28 Atom -1.136698 29 Atom -18.327883 30 Atom -1.029048 31 Atom -1.026994 32 Fit 0.060208 33 Fit 0.010792 34 Fit 0.006694 35 Fit 0.002265 36 Fit 0.013617 37 Fit 0.014046 38 Fit 0.014008 39 Fit 0.013580 40 Fit 0.014467 41 Fit 0.014011 42 Fit 0.013735 43 Fit 0.015620 44 Fit 0.015348 45 Fit 0.015055 46 Fit 0.014232 47 Fit 0.015306 48 Fit 0.016953 49 Fit 0.017259 50 Fit 0.014274 51 Fit 0.016544 52 Fit 0.018642 53 Fit 0.018849 54 Fit 0.020316 55 Fit 0.021691 56 Fit 0.013660 57 Fit 0.024140 58 Fit 0.017264 59 Fit 0.013863 60 Fit 0.022389 61 Fit 0.028892 62 Fit 0.019308 63 Fit 0.015101 64 Fit 0.009691 65 Fit 0.026294 66 Fit 0.015824 67 Fit 0.008609 68 Fit 0.008038 69 Fit 0.014335 70 Fit 0.005517 71 Fit 0.003571 72 Fit 0.009023 73 Fit 0.020532 74 Fit 0.002725 75 Fit 0.000061 76 Fit 0.004373 77 Fit 0.014480 78 Fit -0.001973 79 Fit -0.003010 80 Fit 0.002093 81 Fit 0.012616 82 Fit -0.003112 83 Fit -0.007305 84 Fit -0.005847 85 Fit 0.000642 86 Fit 0.011945 87 Fit -0.007853 88 Fit -0.011737 89 Fit -0.011935 90 Fit -0.008025 91 Fit -0.000005 92 Fit 0.012171 93 Fit -0.017255 94 Fit -0.017586 95 Fit -0.014726 96 Fit -0.008225 97 Fit 0.001995 98 Fit 0.015913 99 Fit 0.026813 100 Fit -0.010690 101 Fit -0.014666 102 Fit -0.022699 103 Fit -0.020846 104 Fit -0.015977 105 Fit -0.007896 106 Fit 0.003187 107 Fit 0.017513 108 Fit 0.009715 109 Fit 0.004293 110 Fit 0.000343 111 Fit -0.006686 112 Fit -0.010720 113 Fit -0.013975 114 Fit -0.016903 115 Fit -0.019892 116 Fit -0.022126 117 Fit -0.025318 118 Fit -0.021649 119 Fit -0.014604 120 Fit -0.004629 121 Fit 0.006797 122 Fit 0.009481 123 Fit 0.001150 124 Fit -0.005515 125 Fit -0.010478 126 Fit -0.014512 127 Fit -0.018298 128 Fit -0.021692 129 Fit -0.024425 130 Fit -0.025959 131 Fit -0.025646 132 Fit -0.020507 133 Fit -0.012093 134 Fit -0.002988 135 Fit 0.002388 136 Fit 0.000921 137 Fit -0.005369 138 Fit -0.012298 139 Fit -0.017921 140 Fit -0.022285 141 Fit -0.025521 142 Fit -0.027023 143 Fit -0.023854 144 Fit -0.016874 145 Fit -0.010899 146 Fit -0.013770 147 Fit -0.020466 148 Fit -0.024788 149 Fit -0.019921 150 Fit -0.031560 151 Fit -0.037332 152 Fit -0.028104 153 Fit -0.019646 154 Fit -0.024026 155 Fit -0.034344 156 Fit -0.039629 157 Fit -0.041313 158 Fit -0.034876 159 Fit -0.023944 160 Fit -0.014650 161 Fit -0.026352 162 Fit -0.036383 163 Fit -0.042593 164 Fit -0.044941 165 Fit -0.044362 166 Fit -0.042873 167 Fit -0.038376 168 Fit -0.029661 169 Fit -0.022883 170 Fit -0.034474 171 Fit -0.042503 172 Fit -0.046778 173 Fit -0.048209 174 Fit -0.047672 175 Fit -0.045739 176 Fit -0.016780 177 Fit -0.030768 178 Fit -0.040818 179 Fit -0.046785 180 Fit -0.049603 181 Fit -0.050254 182 Fit -0.049324 183 Fit -0.046956 184 Fit -0.010842 185 Fit -0.029003 186 Fit -0.040878 187 Fit -0.047639 188 Fit -0.050817 189 Fit -0.051638 190 Fit -0.050788 191 Fit -0.048262 192 Fit -0.043245 193 Fit -0.027083 194 Fit -0.040406 195 Fit -0.047830 196 Fit -0.051408 197 Fit -0.052520 198 Fit -0.051957 199 Fit -0.049847 200 Fit -0.045367 201 Fit -0.031094 202 Fit -0.043212 203 Fit -0.049584 204 Fit -0.052390 205 Fit -0.052954 206 Fit -0.051933 207 Fit -0.049222 208 Fit -0.043437 209 Fit -0.030651 210 Fit -0.042992 211 Fit -0.049479 212 Fit -0.052355 213 Fit -0.052971 214 Fit -0.052003 215 Fit -0.049376 216 Fit -0.043785 217 Fit -0.025580 218 Fit -0.039642 219 Fit -0.047446 220 Fit -0.051250 221 Fit -0.052520 222 Fit -0.052105 223 Fit -0.050201 224 Fit -0.046139 225 Fit -0.006987 226 Fit -0.026952 227 Fit -0.039786 228 Fit -0.047084 229 Fit -0.050595 230 Fit -0.051663 231 Fit -0.051062 232 Fit -0.048918 233 Fit -0.044689 234 Fit -0.013215 235 Fit -0.028549 236 Fit -0.039534 237 Fit -0.046097 238 Fit -0.049308 239 Fit -0.050262 240 Fit -0.049644 241 Fit -0.047710 242 Fit -0.044675 243 Fit -0.042997 244 Fit -0.037657 245 Fit -0.027553 246 Fit -0.019858 247 Fit -0.032506 248 Fit -0.041351 249 Fit -0.046171 250 Fit -0.047972 251 Fit -0.047724 252 Fit -0.045997 253 Fit -0.040512 254 Fit -0.033183 255 Fit -0.023552 256 Fit -0.034587 257 Fit -0.041515 258 Fit -0.044282 259 Fit -0.043844 260 Fit -0.035777 261 Fit -0.025363 262 Fit -0.020789 263 Fit -0.032321 264 Fit -0.038278 265 Fit -0.029205 266 Fit 0.007123 267 Fit -0.000283 268 Fit 0.008272 269 Fit 0.014879 270 Fit 0.012834 271 Fit 0.004147 272 Fit -0.003606 273 Fit -0.008315 274 Fit 0.000276 275 Fit 0.014358 276 Fit 0.021465 277 Fit 0.021975 278 Fit 0.000724 279 Fit -0.010917 280 Fit -0.016752 281 Fit -0.015907 282 Fit 0.031390 283 Fit -0.011092 284 Fit -0.019032 285 Fit -0.013434 286 Fit 0.030676 287 Fit -0.007480 288 Fit -0.006407 289 Fit -0.000007 290 Fit 0.019726 291 Fit 0.002163 292 Fit -0.007301 293 Fit -0.014011 294 Fit -0.012903 295 Fit 0.000852 296 Fit 0.007543 297 Fit 0.013737 298 Fit 0.012259 299 Fit 0.005134 300 Fit -0.001340 301 Fit 0.007398 302 Fit 0.010539 303 Fit 0.011693 304 Fit 0.016490 305 Fit 0.015910 306 Fit 0.010671 307 Fit 0.007826 308 Fit 0.007210 309 Fit 0.024594 310 Fit 0.026522 311 Fit 0.017407 312 Fit 0.010796 313 Fit 0.009119 314 Fit 0.009012 315 Fit 0.006862 316 Fit 0.004334 317 Fit 0.008195 318 Fit 0.011079 319 Fit 0.014252 320 Fit 0.013506 321 Fit 0.007981 322 Fit 0.000824 323 Fit 0.005753 324 Fit 0.014705 325 Fit 0.009644 326 Fit -0.004062 327 Fit -0.003240 328 Fit 0.000585 329 Fit 0.010772 330 Fit 0.009224 331 Fit -0.001908 332 Fit 0.030492 333 Fit 0.004296 334 Fit 0.007742 335 Fit 0.011359 336 Fit 0.011185 337 Fit 0.006742 338 Fit 0.001180 339 Fit 0.021573 340 Fit 0.008025 341 Fit 0.006358 342 Fit 0.006564 343 Fit 0.005017 344 Fit 0.003270 345 Fit 0.005854 346 Fit 0.009386 347 Fit 0.013911 348 Fit 0.013632 349 Fit 0.008293 350 Fit 0.005528 351 Fit 0.005232 352 Fit 0.008209 353 Fit 0.023475 354 Fit 0.028030 355 Fit 0.027910 356 Fit 0.023406 357 Fit 0.015918 358 Fit 0.016837 359 Fit 0.022644 360 Fit 0.031907 361 Fit 0.031670 362 Fit 0.013582 363 Fit 0.003414 364 Fit 0.002890 365 Fit 0.009489 366 Fit -0.001257 367 Fit -0.002631 368 Fit 0.029630 369 Fit 0.007077 370 Fit 0.004233 371 Fit 0.023745 372 Fit 0.020357 373 Fit 0.008919 374 Fit -0.000106 375 Fit -0.007589 376 Fit -0.006030 377 Fit 0.002627 378 Fit 0.010600 379 Fit 0.021101 380 Fit 0.019368 381 Fit 0.016297 382 Fit 0.011015 383 Fit 0.005541 384 Fit 0.008993 385 Fit 0.015976 386 Fit 0.013995 387 Fit -0.013327 388 Fit -0.002138 389 Fit -0.014351 390 Fit -0.023433 391 Fit -0.021827 392 Fit -0.010497 393 Fit -0.013678 394 Fit -0.025028 395 Fit -0.030901 396 Fit -0.031962 397 Fit -0.028109 398 Fit -0.019016 399 Fit -0.005922 400 Fit -0.017531 401 Fit -0.028361 402 Fit -0.034481 403 Fit -0.037397 404 Fit -0.037568 405 Fit -0.034531 406 Fit -0.027362 407 Fit -0.015800 408 Fit -0.021645 409 Fit -0.030931 410 Fit -0.036635 411 Fit -0.039988 412 Fit -0.041610 413 Fit -0.041526 414 Fit -0.039166 415 Fit -0.033511 416 Fit -0.023486 417 Fit -0.008923 418 Fit -0.021416 419 Fit -0.031132 420 Fit -0.037280 421 Fit -0.041080 422 Fit -0.043340 423 Fit -0.044392 424 Fit -0.044028 425 Fit -0.041502 426 Fit -0.035579 427 Fit -0.024630 428 Fit -0.007010 429 Fit -0.019028 430 Fit -0.029991 431 Fit -0.036853 432 Fit -0.041111 433 Fit -0.043772 434 Fit -0.045400 435 Fit -0.046109 436 Fit -0.045560 437 Fit -0.042959 438 Fit -0.037034 439 Fit -0.025903 440 Fit -0.006726 441 Fit -0.024918 442 Fit -0.034380 443 Fit -0.039935 444 Fit -0.043294 445 Fit -0.045400 446 Fit -0.046656 447 Fit -0.046992 448 Fit -0.045884 449 Fit -0.042345 450 Fit -0.034826 451 Fit -0.020860 452 Fit -0.033952 453 Fit -0.039924 454 Fit -0.043428 455 Fit -0.045587 456 Fit -0.046870 457 Fit -0.047234 458 Fit -0.046173 459 Fit -0.042725 460 Fit -0.035384 461 Fit -0.021807 462 Fit -0.027800 463 Fit -0.036562 464 Fit -0.041457 465 Fit -0.044339 466 Fit -0.046055 467 Fit -0.046831 468 Fit -0.046388 469 Fit -0.043988 470 Fit -0.038452 471 Fit -0.028106 472 Fit -0.010671 473 Fit -0.030325 474 Fit -0.037902 475 Fit -0.042155 476 Fit -0.044556 477 Fit -0.045687 478 Fit -0.045460 479 Fit -0.043223 480 Fit -0.037869 481 Fit -0.028022 482 Fit -0.012544 483 Fit -0.022457 484 Fit -0.032623 485 Fit -0.038653 486 Fit -0.042051 487 Fit -0.043680 488 Fit -0.043700 489 Fit -0.041644 490 Fit -0.036617 491 Fit -0.027712 492 Fit -0.014862 493 Fit -0.023783 494 Fit 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-0.000441 ----------------------------------------------------------------- Leave Link 602 at Tue May 7 15:12:38 2024, MaxMem= 2147483648 cpu: 2.0 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 0.034283469 -0.021232717 0.026689107 2 6 0.003231348 0.003669333 -0.000301365 3 8 0.022743542 -0.000413441 0.004449420 4 8 0.040053706 -0.025593466 0.012405329 5 6 -0.106036790 0.023727763 -0.020270791 6 7 0.041759437 -0.050817057 0.020262032 7 6 0.080436077 0.027556998 -0.001752675 8 8 -0.054484686 -0.019723148 0.000559121 9 7 -0.034183655 0.009059057 -0.022398668 10 6 -0.002759839 0.036284889 -0.009151786 11 6 -0.009167777 -0.005438956 0.000635160 12 1 -0.017899173 -0.002923203 0.000117595 13 1 -0.000503524 -0.011812263 -0.001095533 14 1 -0.007561813 0.006635311 0.001030418 15 1 0.003163966 0.003027243 -0.000442286 16 1 0.010585765 -0.011148304 0.003357350 17 6 -0.005669375 0.054964931 -0.016503409 18 1 0.009905894 0.003054738 -0.002427341 19 1 -0.030531927 0.027148257 -0.011147722 20 6 -0.003096556 -0.011438272 0.003085684 21 6 0.070987789 -0.139344370 0.048945830 22 6 -0.089104875 0.091810511 -0.037606343 23 6 -0.016930996 -0.050655929 0.012846745 24 6 0.049310695 -0.011337510 0.009253515 25 1 0.008703849 -0.012383446 0.004418587 26 1 -0.012070512 -0.001711726 -0.000969194 27 1 -0.009966825 0.004197032 -0.002478362 28 1 0.006397002 0.011553867 -0.002605894 29 7 0.010799591 0.014469875 -0.002619144 30 1 -0.053342449 0.033847192 -0.016449290 31 1 0.060948642 0.024966813 0.000163912 ------------------------------------------------------------------- Cartesian Forces: Max 0.139344370 RMS 0.033164154 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.114210540 RMS 0.018186812 Search for a local minimum. Step number 1 out of a maximum of 168 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 0.00233 0.00282 0.01258 Eigenvalues --- 0.01259 0.01338 0.01392 0.01455 0.01604 Eigenvalues --- 0.01648 0.01738 0.01899 0.01943 0.01949 Eigenvalues --- 0.02041 0.02286 0.02297 0.02342 0.02378 Eigenvalues --- 0.02399 0.02429 0.02691 0.03112 0.05455 Eigenvalues --- 0.05745 0.05760 0.05871 0.07650 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16941 0.19790 0.22000 0.23000 Eigenvalues --- 0.23444 0.23521 0.23938 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.28492 0.28827 0.30400 0.31953 0.33722 Eigenvalues --- 0.33769 0.33782 0.33797 0.34138 0.37064 Eigenvalues --- 0.37126 0.37229 0.38331 0.38406 0.39279 Eigenvalues --- 0.39522 0.39863 0.40593 0.41466 0.42692 Eigenvalues --- 0.44286 0.45901 0.47886 0.48840 0.49719 Eigenvalues --- 0.54453 0.55358 0.58396 0.58445 0.73009 Eigenvalues --- 0.88772 0.89609 RFO step: Lambda=-9.78767947D-02 EMin= 2.30000000D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.665 Iteration 1 RMS(Cart)= 0.04879871 RMS(Int)= 0.00070631 Iteration 2 RMS(Cart)= 0.00132876 RMS(Int)= 0.00016396 Iteration 3 RMS(Cart)= 0.00000099 RMS(Int)= 0.00016396 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90366 -0.00239 0.00000 -0.00411 -0.00411 2.89954 R2 2.69609 -0.02188 0.00000 -0.02838 -0.02838 2.66771 R3 2.70755 0.01268 0.00000 0.01673 0.01673 2.72428 R4 2.07721 -0.01628 0.00000 -0.02485 -0.02485 2.05237 R5 2.07802 -0.01147 0.00000 -0.01753 -0.01753 2.06049 R6 2.07700 -0.00936 0.00000 -0.01428 -0.01428 2.06272 R7 2.07674 -0.01043 0.00000 -0.01590 -0.01590 2.06084 R8 1.86850 -0.04221 0.00000 -0.04716 -0.04716 1.82134 R9 2.33114 -0.04872 0.00000 -0.03259 -0.03259 2.29855 R10 2.51014 0.04498 0.00000 0.04429 0.04438 2.55452 R11 2.83227 -0.01619 0.00000 -0.02307 -0.02293 2.80933 R12 2.61300 -0.01749 0.00000 -0.01995 -0.01999 2.59301 R13 1.87754 0.00353 0.00000 0.00400 0.00400 1.88155 R14 2.33504 -0.05791 0.00000 -0.03906 -0.03906 2.29598 R15 2.61915 -0.02580 0.00000 -0.03140 -0.03153 2.58762 R16 2.63684 -0.00770 0.00000 -0.01085 -0.01095 2.62589 R17 2.53290 -0.00219 0.00000 -0.00218 -0.00215 2.53075 R18 1.98908 0.01021 0.00000 0.01376 0.01376 2.00284 R19 2.91076 -0.01910 0.00000 -0.03317 -0.03317 2.87759 R20 2.53715 0.02831 0.00000 0.02687 0.02682 2.56397 R21 2.78990 -0.02703 0.00000 -0.04560 -0.04560 2.74430 R22 2.66263 0.00358 0.00000 0.00704 0.00699 2.66962 R23 1.99245 0.01513 0.00000 0.02050 0.02050 2.01295 R24 2.40233 0.11421 0.00000 0.09152 0.09152 2.49385 R25 2.87174 -0.07741 0.00000 -0.12805 -0.12805 2.74369 R26 2.74111 -0.02858 0.00000 -0.03729 -0.03725 2.70386 R27 2.00586 0.01168 0.00000 0.01613 0.01613 2.02199 R28 2.50678 0.04082 0.00000 0.03677 0.03682 2.54360 R29 2.00478 0.01089 0.00000 0.01502 0.01502 2.01980 R30 1.98440 0.01241 0.00000 0.01661 0.01661 2.00101 R31 2.02203 -0.06520 0.00000 -0.09220 -0.09220 1.92983 R32 2.02357 -0.06585 0.00000 -0.09331 -0.09331 1.93026 A1 1.88870 0.00973 0.00000 0.02863 0.02906 1.91776 A2 1.89635 0.01437 0.00000 0.03471 0.03506 1.93141 A3 1.90018 -0.00265 0.00000 0.00361 0.00368 1.90385 A4 1.92088 -0.01834 0.00000 -0.04727 -0.04796 1.87292 A5 1.93644 0.00190 0.00000 0.00087 -0.00011 1.93632 A6 1.92045 -0.00428 0.00000 -0.01832 -0.01889 1.90157 A7 1.90955 0.00292 0.00000 0.00761 0.00758 1.91712 A8 1.90950 0.00437 0.00000 0.01100 0.01096 1.92046 A9 1.91203 0.00159 0.00000 0.00430 0.00427 1.91631 A10 1.91129 -0.00393 0.00000 -0.01054 -0.01058 1.90071 A11 1.91100 -0.00184 0.00000 -0.00419 -0.00422 1.90679 A12 1.91043 -0.00310 0.00000 -0.00815 -0.00818 1.90225 A13 1.91000 -0.00628 0.00000 -0.01619 -0.01619 1.89381 A14 2.05861 0.00597 0.00000 0.00934 0.00922 2.06783 A15 2.12537 0.02054 0.00000 0.03718 0.03707 2.16244 A16 2.09920 -0.02651 0.00000 -0.04652 -0.04629 2.05291 A17 2.10553 0.03294 0.00000 0.07027 0.07033 2.17585 A18 2.08998 -0.01400 0.00000 -0.02877 -0.02880 2.06118 A19 2.08768 -0.01894 0.00000 -0.04150 -0.04153 2.04615 A20 2.09256 0.01079 0.00000 0.02283 0.02291 2.11548 A21 2.09453 -0.02496 0.00000 -0.05214 -0.05231 2.04222 A22 2.09609 0.01417 0.00000 0.02930 0.02938 2.12547 A23 2.09130 -0.01131 0.00000 -0.01803 -0.01792 2.07338 A24 2.08664 0.00248 0.00000 0.00833 0.00845 2.09508 A25 2.10525 0.00883 0.00000 0.00970 0.00947 2.11472 A26 2.11057 0.01950 0.00000 0.03614 0.03608 2.14666 A27 2.06847 -0.02161 0.00000 -0.04864 -0.04861 2.01986 A28 2.10414 0.00211 0.00000 0.01250 0.01253 2.11667 A29 2.05129 -0.00980 0.00000 -0.01745 -0.01728 2.03401 A30 2.12887 0.00704 0.00000 0.01281 0.01272 2.14160 A31 2.10302 0.00276 0.00000 0.00464 0.00456 2.10758 A32 2.11423 -0.00867 0.00000 -0.01149 -0.01146 2.10276 A33 2.12259 0.00088 0.00000 0.00677 0.00680 2.12939 A34 2.04637 0.00779 0.00000 0.00471 0.00467 2.05104 A35 2.11380 -0.00010 0.00000 0.00064 0.00054 2.11434 A36 2.10349 0.00447 0.00000 0.01107 0.01111 2.11460 A37 2.06590 -0.00437 0.00000 -0.01170 -0.01166 2.05424 A38 2.12858 -0.01002 0.00000 -0.00817 -0.00822 2.12036 A39 2.07702 -0.00568 0.00000 -0.01635 -0.01632 2.06069 A40 2.07759 0.01570 0.00000 0.02452 0.02454 2.10213 A41 2.09951 -0.01537 0.00000 -0.02086 -0.02081 2.07870 A42 2.09153 0.01133 0.00000 0.01982 0.01980 2.11133 A43 2.09215 0.00404 0.00000 0.00103 0.00101 2.09316 A44 2.08834 0.00915 0.00000 0.01783 0.01793 2.10627 A45 2.09772 -0.00672 0.00000 -0.01445 -0.01450 2.08321 A46 2.09713 -0.00242 0.00000 -0.00338 -0.00342 2.09370 A47 2.08977 0.00856 0.00000 0.00584 0.00590 2.09567 A48 2.11220 -0.00946 0.00000 -0.01629 -0.01631 2.09588 A49 2.08122 0.00090 0.00000 0.01044 0.01042 2.09164 A50 2.09500 0.00331 0.00000 0.00854 0.00854 2.10354 A51 2.09390 -0.00017 0.00000 -0.00045 -0.00045 2.09346 A52 2.09428 -0.00314 0.00000 -0.00810 -0.00810 2.08619 D1 -3.13579 0.00466 0.00000 0.01251 0.01233 -3.12347 D2 1.05355 0.00502 0.00000 0.01407 0.01387 1.06742 D3 -1.04075 0.00516 0.00000 0.01468 0.01449 -1.02627 D4 -1.05042 -0.00358 0.00000 -0.00799 -0.00784 -1.05826 D5 3.13892 -0.00322 0.00000 -0.00644 -0.00630 3.13262 D6 1.04462 -0.00307 0.00000 -0.00583 -0.00568 1.03894 D7 1.04109 -0.00185 0.00000 -0.00761 -0.00757 1.03352 D8 -1.05275 -0.00149 0.00000 -0.00606 -0.00602 -1.05878 D9 3.13613 -0.00135 0.00000 -0.00545 -0.00541 3.13072 D10 -1.04984 0.00258 0.00000 0.00114 0.00078 -1.04906 D11 -3.11969 -0.01007 0.00000 -0.03075 -0.03036 3.13313 D12 1.03375 0.00654 0.00000 0.02395 0.02391 1.05766 D13 1.66755 -0.00218 0.00000 -0.00402 -0.00384 1.66371 D14 -1.47161 -0.00235 0.00000 -0.00500 -0.00481 -1.47643 D15 -2.55049 0.00755 0.00000 0.02397 0.02332 -2.52717 D16 0.59353 0.00737 0.00000 0.02299 0.02235 0.61588 D17 -0.41129 -0.00513 0.00000 -0.01862 -0.01816 -0.42945 D18 2.73273 -0.00530 0.00000 -0.01960 -0.01913 2.71360 D19 -3.14133 0.00003 0.00000 0.00002 0.00005 -3.14128 D20 -0.00111 0.00011 0.00000 0.00054 0.00055 -0.00056 D21 0.00183 0.00013 0.00000 0.00069 0.00070 0.00253 D22 -3.14114 0.00022 0.00000 0.00121 0.00120 -3.13994 D23 -3.14133 0.00018 0.00000 0.00104 0.00106 -3.14026 D24 0.00029 0.00019 0.00000 0.00113 0.00114 0.00143 D25 -0.00136 0.00006 0.00000 0.00031 0.00034 -0.00102 D26 3.14025 0.00007 0.00000 0.00040 0.00042 3.14068 D27 3.14142 0.00074 0.00000 0.00424 0.00421 -3.13755 D28 -0.00101 -0.00032 0.00000 -0.00182 -0.00182 -0.00284 D29 0.00121 0.00065 0.00000 0.00371 0.00370 0.00491 D30 -3.14123 -0.00041 0.00000 -0.00235 -0.00233 3.13962 D31 -3.13946 0.00017 0.00000 0.00100 0.00098 -3.13847 D32 -0.00032 0.00033 0.00000 0.00199 0.00196 0.00164 D33 0.00129 -0.00089 0.00000 -0.00507 -0.00509 -0.00380 D34 3.14043 -0.00073 0.00000 -0.00409 -0.00411 3.13631 D35 3.13991 -0.00002 0.00000 -0.00010 -0.00014 3.13976 D36 -0.00094 -0.00046 0.00000 -0.00252 -0.00250 -0.00344 D37 0.00076 -0.00017 0.00000 -0.00105 -0.00109 -0.00033 D38 -3.14009 -0.00060 0.00000 -0.00346 -0.00345 3.13965 D39 0.00005 0.00001 0.00000 -0.00004 -0.00005 -0.00000 D40 -3.14157 0.00000 0.00000 -0.00013 -0.00013 3.14149 D41 3.14088 0.00044 0.00000 0.00239 0.00240 -3.13990 D42 -0.00073 0.00043 0.00000 0.00231 0.00233 0.00159 D43 -3.14115 -0.00017 0.00000 -0.00114 -0.00114 3.14090 D44 0.00017 -0.00015 0.00000 -0.00101 -0.00101 -0.00084 D45 0.00047 -0.00016 0.00000 -0.00105 -0.00105 -0.00058 D46 -3.14140 -0.00014 0.00000 -0.00092 -0.00092 3.14086 D47 3.14158 0.00001 0.00000 0.00001 0.00001 3.14159 D48 -0.00018 -0.00010 0.00000 -0.00054 -0.00054 -0.00073 D49 0.00026 -0.00001 0.00000 -0.00012 -0.00012 0.00014 D50 -3.14151 -0.00012 0.00000 -0.00066 -0.00067 3.14101 D51 3.14129 0.00005 0.00000 0.00022 0.00021 3.14150 D52 -0.00002 0.00002 0.00000 0.00009 0.00009 0.00007 D53 -0.00057 0.00007 0.00000 0.00034 0.00033 -0.00024 D54 3.14130 0.00004 0.00000 0.00021 0.00021 3.14151 D55 -0.00064 -0.00001 0.00000 -0.00005 -0.00005 -0.00069 D56 3.14093 -0.00003 0.00000 -0.00014 -0.00014 3.14079 D57 3.14112 0.00009 0.00000 0.00049 0.00048 -3.14158 D58 -0.00049 0.00007 0.00000 0.00039 0.00039 -0.00010 D59 0.00123 0.00000 0.00000 0.00002 0.00002 0.00125 D60 3.14128 0.00000 0.00000 -0.00000 -0.00000 3.14128 D61 -3.14034 0.00002 0.00000 0.00011 0.00011 -3.14023 D62 -0.00029 0.00002 0.00000 0.00009 0.00009 -0.00020 D63 0.00047 -0.00010 0.00000 -0.00068 -0.00068 -0.00020 D64 3.14148 0.00004 0.00000 0.00023 0.00023 -3.14148 D65 -3.14114 -0.00012 0.00000 -0.00077 -0.00077 3.14128 D66 -0.00014 0.00002 0.00000 0.00014 0.00014 0.00000 D67 -0.00152 0.00004 0.00000 0.00019 0.00019 -0.00133 D68 -3.14150 -0.00002 0.00000 -0.00018 -0.00018 3.14151 D69 -3.14157 0.00004 0.00000 0.00019 0.00019 -3.14138 D70 0.00163 -0.00003 0.00000 -0.00017 -0.00017 0.00146 D71 0.00115 -0.00005 0.00000 -0.00033 -0.00034 0.00082 D72 -3.14071 -0.00003 0.00000 -0.00022 -0.00022 -3.14093 D73 3.14113 0.00001 0.00000 0.00002 0.00002 3.14115 D74 -0.00073 0.00003 0.00000 0.00014 0.00014 -0.00060 Item Value Threshold Converged? Maximum Force 0.114211 0.000450 NO RMS Force 0.018187 0.000300 NO Maximum Displacement 0.268442 0.001800 NO RMS Displacement 0.048622 0.001200 NO Predicted change in Energy=-4.803545D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 6.870793 -5.039576 1.945458 2 6 0 7.022450 -5.055521 3.472233 3 8 0 6.580500 -6.339711 1.478289 4 8 0 2.828792 -1.748936 0.456609 5 6 0 3.690301 -2.536804 0.797996 6 7 0 4.973282 -2.112680 0.835675 7 6 0 6.042431 -2.891618 1.200381 8 8 0 7.171620 -2.443434 1.215906 9 7 0 5.776179 -4.187988 1.551870 10 6 0 4.478855 -4.685548 1.535458 11 6 0 3.418968 -3.947063 1.182227 12 1 0 7.787744 -4.663263 1.501467 13 1 0 7.228434 -4.047846 3.834256 14 1 0 7.847575 -5.709936 3.759242 15 1 0 5.162860 -1.168956 0.581101 16 1 0 4.371648 -5.700431 1.821496 17 6 0 2.018464 -4.544876 1.182379 18 1 0 6.103210 -5.421464 3.930901 19 1 0 7.306647 -6.923045 1.726017 20 6 0 1.822512 -5.838730 1.540755 21 6 0 0.529428 -6.407619 1.545911 22 6 0 -0.534129 -5.704945 1.204343 23 6 0 -0.369948 -4.336750 0.819202 24 6 0 0.850328 -3.768866 0.805268 25 1 0 2.638302 -6.460856 1.827304 26 1 0 -1.509734 -6.144306 1.210929 27 1 0 -1.228518 -3.763821 0.541696 28 1 0 0.956467 -2.755072 0.518561 29 7 0 0.396633 -7.798691 1.939974 30 1 0 1.218851 -8.343671 2.204263 31 1 0 -0.524947 -8.238977 1.953833 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534372 0.000000 3 O 1.411690 2.412525 0.000000 4 O 5.420586 6.133047 6.016175 0.000000 5 C 4.206669 4.959708 4.824744 1.216339 0.000000 6 N 3.660449 4.450938 4.567701 2.207904 1.351791 7 C 2.419720 3.286979 3.500871 3.490902 2.412534 8 O 2.713429 3.454890 3.949588 4.463072 3.507556 9 N 1.441628 2.448183 2.298316 3.979405 2.765072 10 C 2.452510 3.218363 2.675152 3.536992 2.404738 11 C 3.700163 4.411110 3.975891 2.388847 1.486636 12 H 1.086065 2.150224 2.066024 5.846044 4.669661 13 H 2.163098 1.090366 3.350081 6.004194 4.901072 14 H 2.166403 1.091542 2.684184 7.196186 6.010048 15 H 4.445245 5.188652 5.436116 2.408267 2.021505 16 H 2.588015 3.188667 2.324972 4.456191 3.394160 17 C 4.936812 5.526669 4.911330 3.000109 2.641049 18 H 2.162639 1.090547 2.662009 6.023288 4.894742 19 H 1.945657 2.572486 0.963814 6.959453 5.760060 20 C 5.127140 5.602087 4.784697 4.349068 3.865623 21 C 6.499545 6.906390 6.051830 5.308199 5.053088 22 C 7.471602 7.916247 7.148141 5.245794 5.296041 23 C 7.361436 7.886872 7.263262 4.130398 4.441382 24 C 6.257853 6.845676 6.316413 2.848859 3.095719 25 H 4.466315 4.888917 3.959471 4.910935 4.190986 26 H 8.484880 8.893656 8.097008 6.221823 6.342314 27 H 8.318469 8.850707 8.276060 4.530867 5.076026 28 H 6.498787 7.128281 6.737986 2.126440 2.756732 29 N 7.037577 7.333092 6.370399 6.686950 6.311879 30 H 6.551982 6.789804 5.769763 7.009760 6.465706 31 H 8.058114 8.330854 7.370259 7.457203 7.184640 6 7 8 9 10 6 N 0.000000 7 C 1.372164 0.000000 8 O 2.255363 1.214980 0.000000 9 N 2.337623 1.369310 2.259114 0.000000 10 C 2.711789 2.403171 3.518547 1.389563 0.000000 11 C 2.429187 2.827871 4.042825 2.398151 1.339213 12 H 3.856157 2.505094 2.321378 2.067563 3.309138 13 H 4.221619 3.111393 3.071340 2.708869 3.640237 14 H 5.454270 4.212984 4.194701 3.388141 4.164477 15 H 0.995672 2.030940 2.462191 3.230032 3.707435 16 H 3.769053 3.326669 4.337581 2.081559 1.059858 17 C 3.842750 4.350390 5.565267 3.792666 2.489573 18 H 4.669606 3.722843 4.169097 2.699668 2.986345 19 H 5.420047 4.257575 4.510584 3.138980 3.610972 20 C 4.930308 5.158395 6.344014 4.284455 2.895861 21 C 6.220833 6.547889 7.742246 5.696946 4.308550 22 C 6.585731 7.153039 8.367566 6.499379 5.126287 23 C 5.787647 6.584247 7.785709 6.191430 4.913814 24 C 4.443267 5.280493 6.471794 4.999708 3.813094 25 H 5.034093 4.971980 6.088058 3.884336 2.573816 26 H 7.643580 8.222851 9.437287 7.551685 6.172235 27 H 6.424563 7.352639 8.529964 7.089862 5.866110 28 H 4.080199 5.133278 6.261911 5.133283 4.143432 29 N 7.382134 7.516741 8.666227 6.490556 5.149740 30 H 7.402299 7.348441 8.439496 6.201980 4.945381 31 H 8.307365 8.502493 9.662815 7.501751 6.151417 11 12 13 14 15 11 C 0.000000 12 H 4.438588 0.000000 13 H 4.642784 2.476585 0.000000 14 H 5.418606 2.489309 1.775248 0.000000 15 H 3.334725 4.466236 4.810159 6.158634 0.000000 16 H 2.095368 3.584389 3.865678 3.979575 4.764332 17 C 1.522757 5.779309 5.867135 6.478898 4.652482 18 H 4.115122 3.051995 1.778284 1.776370 5.494474 19 H 4.926076 2.321313 3.566169 2.428630 6.246294 20 C 2.501123 6.080070 6.139332 6.421811 5.821138 21 C 3.812616 7.465112 7.462019 7.677296 7.059967 22 C 4.326386 8.392077 8.361806 8.762448 7.308851 23 C 3.826163 8.192681 8.179818 8.834996 6.379935 24 C 2.602260 7.029393 7.066316 7.839335 5.040606 25 H 2.710114 5.463905 5.560556 5.606495 5.994215 26 H 5.396369 9.419182 9.361226 9.707822 8.347113 27 H 4.694995 9.111702 9.079738 9.824227 6.898158 28 H 2.815174 7.160561 7.211287 8.168268 4.495933 29 N 4.954162 8.040628 8.020638 7.949161 8.277489 30 H 5.021477 7.562385 7.564791 7.300308 8.346639 31 H 5.879657 9.060419 9.012018 8.930547 9.177186 16 17 18 19 20 16 H 0.000000 17 C 2.698380 0.000000 18 H 2.743305 5.000793 0.000000 19 H 3.180899 5.823753 2.926520 0.000000 20 C 2.568275 1.356794 4.920496 5.593370 0.000000 21 C 3.916467 2.412300 6.142290 6.799176 1.412702 22 C 4.944446 2.803922 7.181139 7.951961 2.384288 23 C 5.034576 2.424815 7.263680 8.151156 2.753809 24 C 4.142868 1.452221 6.331938 7.244354 2.402170 25 H 1.892820 2.114499 4.184620 4.692261 1.065206 26 H 5.929627 3.873909 8.116506 8.865682 3.362443 27 H 6.062195 3.400502 8.245528 9.177818 3.822585 28 H 4.694277 2.184466 6.726268 7.691211 3.362122 29 N 4.496385 3.713704 6.494614 6.968559 2.456410 30 H 4.131992 4.014283 5.947902 6.269622 2.660710 31 H 5.517098 4.550875 7.468577 7.944648 3.382659 21 22 23 24 25 21 C 0.000000 22 C 1.319687 0.000000 23 C 2.371809 1.430820 0.000000 24 C 2.759446 2.413376 1.346017 0.000000 25 H 2.128231 3.320211 3.818071 3.389427 0.000000 26 H 2.083201 1.069994 2.172515 3.373006 4.205511 27 H 3.329938 2.165465 1.068831 2.095494 4.886623 28 H 3.818233 3.375489 2.086017 1.058888 4.274835 29 N 1.451896 2.406500 3.718711 4.211043 2.612963 30 H 2.158015 3.321995 4.527481 4.798107 2.387872 31 H 2.152204 2.642563 4.066791 4.815857 3.630960 26 27 28 29 30 26 H 0.000000 27 H 2.488708 0.000000 28 H 4.248344 2.406713 0.000000 29 N 2.627305 4.569078 5.269907 0.000000 30 H 3.642676 5.452409 5.843190 1.021221 0.000000 31 H 2.430917 4.745121 5.858994 1.021447 1.764796 31 31 H 0.000000 Stoichiometry C12H13N3O3 Framework group C1[X(C12H13N3O3)] Deg. of freedom 87 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 -2.991443 1.439854 -0.166558 2 6 0 -3.240878 1.991092 1.243483 3 8 0 -2.332851 2.410594 -0.951918 4 8 0 0.121995 -2.992911 0.033084 5 6 0 -0.520245 -1.960967 -0.012735 6 7 0 -1.869192 -2.042216 -0.045605 7 6 0 -2.715049 -0.963063 -0.098417 8 8 0 -3.921014 -1.108982 -0.121514 9 7 0 -2.138431 0.278805 -0.115297 10 6 0 -0.757626 0.431017 -0.082218 11 6 0 0.089300 -0.605178 -0.032130 12 1 0 -3.941765 1.159971 -0.611633 13 1 0 -3.733045 1.234329 1.855021 14 1 0 -3.879870 2.874552 1.191985 15 1 0 -2.284966 -2.946812 -0.031446 16 1 0 -0.404287 1.430073 -0.100617 17 6 0 1.594835 -0.379399 0.002224 18 1 0 -2.292156 2.265773 1.705837 19 1 0 -2.892873 3.193279 -1.004032 20 6 0 2.102722 0.878586 -0.018123 21 6 0 3.496938 1.104202 0.013247 22 6 0 4.356113 0.103801 0.064147 23 6 0 3.860842 -1.238382 0.086404 24 6 0 2.537498 -1.482699 0.057556 25 1 0 1.464128 1.730169 -0.058957 26 1 0 5.410534 0.284206 0.087314 27 1 0 4.553030 -2.051760 0.127529 28 1 0 2.185523 -2.481222 0.075161 29 7 0 3.967507 2.477489 -0.012244 30 1 0 3.303746 3.252564 -0.051904 31 1 0 4.969731 2.673549 0.009265 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7021821 0.2640760 0.1984449 Standard basis: 6-31G(d) (6D, 7F) There are 296 symmetry adapted cartesian basis functions of A symmetry. There are 296 symmetry adapted basis functions of A symmetry. 296 basis functions, 556 primitive gaussians, 296 cartesian basis functions 65 alpha electrons 65 beta electrons nuclear repulsion energy 1293.9535604958 Hartrees. NAtoms= 31 NActive= 31 NUniq= 31 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= 296 RedAO= T EigKep= 3.58D-04 NBF= 296 NBsUse= 296 1.00D-06 EigRej= -1.00D+00 NBFU= 296 Initial guess from the checkpoint file: "gau.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999996 0.002847 0.000748 -0.000524 Ang= 0.34 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -849.939373296 A.U. after 15 cycles NFock= 15 Conv=0.48D-08 -V/T= 2.0019 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 0.016283153 -0.015695250 0.016728606 2 6 -0.000740642 0.002849038 -0.003338665 3 8 0.013178548 0.000327853 0.002860201 4 8 0.022927039 -0.014307385 0.007201274 5 6 -0.060454398 0.015148550 -0.012428766 6 7 0.022354977 -0.025840602 0.010413704 7 6 0.039719402 0.017991418 -0.001383267 8 8 -0.024863207 -0.007996046 0.000062042 9 7 -0.021080643 0.000784360 -0.010210072 10 6 0.001142203 0.018650664 -0.003405992 11 6 -0.004799094 -0.003803296 0.000656525 12 1 -0.008953751 0.000117608 -0.001650402 13 1 -0.000055342 -0.005304628 -0.000575448 14 1 -0.003118189 0.003054505 0.000220172 15 1 0.000767790 0.001690875 -0.000422996 16 1 0.006686792 -0.004211913 0.001159998 17 6 -0.007692892 0.035737145 -0.011523900 18 1 0.004413388 0.001055820 -0.000605793 19 1 -0.013522317 0.010634225 -0.005064674 20 6 -0.009485368 -0.009247196 0.001696466 21 6 0.040464561 -0.081333572 0.029073796 22 6 -0.040043684 0.054276979 -0.021230807 23 6 -0.011278550 -0.035094953 0.009163780 24 6 0.034774405 -0.006100497 0.006194715 25 1 0.002350068 -0.005932871 0.001813230 26 1 -0.004259459 -0.001364480 -0.000127552 27 1 -0.004123302 0.002278828 -0.001237376 28 1 0.002721272 0.005501204 -0.001321071 29 7 0.004472537 0.021409538 -0.005494928 30 1 -0.025098198 0.013872895 -0.007407753 31 1 0.027312900 0.010851186 0.000184953 ------------------------------------------------------------------- Cartesian Forces: Max 0.081333572 RMS 0.018553515 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.053772879 RMS 0.009358181 Search for a local minimum. Step number 2 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -4.93D-02 DEPred=-4.80D-02 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 3.07D-01 DXNew= 5.0454D-01 9.2126D-01 Trust test= 1.03D+00 RLast= 3.07D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00230 0.00233 0.00282 0.01245 Eigenvalues --- 0.01258 0.01339 0.01388 0.01462 0.01600 Eigenvalues --- 0.01648 0.01739 0.01899 0.01953 0.01965 Eigenvalues --- 0.02051 0.02289 0.02301 0.02350 0.02387 Eigenvalues --- 0.02404 0.02439 0.02698 0.03111 0.05232 Eigenvalues --- 0.05636 0.05667 0.05676 0.08083 0.15836 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16157 0.17701 0.19821 0.21875 0.22260 Eigenvalues --- 0.23458 0.23615 0.23936 0.24791 0.24999 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.25677 Eigenvalues --- 0.27813 0.28631 0.29033 0.31975 0.33466 Eigenvalues --- 0.33732 0.33778 0.33792 0.33924 0.36287 Eigenvalues --- 0.37178 0.38220 0.38388 0.38762 0.39401 Eigenvalues --- 0.39680 0.39898 0.40571 0.41562 0.43073 Eigenvalues --- 0.44051 0.46760 0.48004 0.48839 0.50342 Eigenvalues --- 0.54308 0.55467 0.57522 0.58441 0.71567 Eigenvalues --- 0.87986 0.89390 RFO step: Lambda=-8.33048030D-03 EMin= 2.29999850D-03 Quartic linear search produced a step of 0.94419. Iteration 1 RMS(Cart)= 0.04882872 RMS(Int)= 0.00090409 Iteration 2 RMS(Cart)= 0.00121316 RMS(Int)= 0.00026377 Iteration 3 RMS(Cart)= 0.00000111 RMS(Int)= 0.00026377 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00026377 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89954 -0.00425 -0.00389 -0.02034 -0.02422 2.87532 R2 2.66771 -0.00930 -0.02680 0.00430 -0.02249 2.64521 R3 2.72428 0.00977 0.01580 0.01798 0.03378 2.75806 R4 2.05237 -0.00684 -0.02346 0.00476 -0.01870 2.03367 R5 2.06049 -0.00510 -0.01655 0.00178 -0.01477 2.04573 R6 2.06272 -0.00413 -0.01348 0.00164 -0.01185 2.05087 R7 2.06084 -0.00433 -0.01502 0.00335 -0.01167 2.04917 R8 1.82134 -0.01793 -0.04453 0.00636 -0.03817 1.78318 R9 2.29855 -0.02753 -0.03077 -0.01156 -0.04233 2.25622 R10 2.55452 0.02438 0.04190 0.01187 0.05399 2.60851 R11 2.80933 -0.00743 -0.02165 0.00016 -0.02119 2.78815 R12 2.59301 -0.00748 -0.01887 0.00333 -0.01558 2.57743 R13 1.88155 0.00186 0.00378 0.00085 0.00463 1.88618 R14 2.29598 -0.02606 -0.03688 0.00058 -0.03630 2.25968 R15 2.58762 -0.00587 -0.02977 0.02508 -0.00499 2.58263 R16 2.62589 -0.00657 -0.01034 -0.01236 -0.02293 2.60297 R17 2.53075 0.00068 -0.00203 0.00497 0.00298 2.53372 R18 2.00284 0.00367 0.01300 -0.00537 0.00763 2.01047 R19 2.87759 -0.01121 -0.03132 -0.01389 -0.04521 2.83239 R20 2.56397 0.01956 0.02532 0.02283 0.04821 2.61218 R21 2.74430 -0.02328 -0.04305 -0.05558 -0.09859 2.64571 R22 2.66962 -0.00394 0.00660 -0.02412 -0.01750 2.65212 R23 2.01295 0.00575 0.01936 -0.00650 0.01286 2.02581 R24 2.49385 0.05377 0.08641 0.00354 0.08991 2.58375 R25 2.74369 -0.04826 -0.12091 -0.07134 -0.19224 2.55144 R26 2.70386 -0.02193 -0.03517 -0.04374 -0.07897 2.62488 R27 2.02199 0.00444 0.01523 -0.00515 0.01008 2.03208 R28 2.54360 0.02159 0.03476 0.00877 0.04352 2.58712 R29 2.01980 0.00485 0.01418 -0.00126 0.01292 2.03271 R30 2.00101 0.00590 0.01568 0.00040 0.01609 2.01709 R31 1.92983 -0.02953 -0.08705 0.00576 -0.08129 1.84854 R32 1.93026 -0.02932 -0.08811 0.00842 -0.07968 1.85057 A1 1.91776 0.00446 0.02744 0.00350 0.03102 1.94878 A2 1.93141 0.00478 0.03310 -0.01951 0.01376 1.94517 A3 1.90385 0.00055 0.00347 0.01064 0.01418 1.91804 A4 1.87292 -0.00596 -0.04528 0.04414 -0.00240 1.87052 A5 1.93632 -0.00023 -0.00011 -0.00553 -0.00734 1.92898 A6 1.90157 -0.00368 -0.01783 -0.03367 -0.05209 1.84947 A7 1.91712 0.00129 0.00715 -0.00180 0.00527 1.92239 A8 1.92046 0.00122 0.01035 -0.01265 -0.00233 1.91814 A9 1.91631 0.00158 0.00403 0.01136 0.01531 1.93161 A10 1.90071 -0.00172 -0.00999 -0.00126 -0.01128 1.88943 A11 1.90679 -0.00097 -0.00398 0.00335 -0.00077 1.90602 A12 1.90225 -0.00148 -0.00772 0.00102 -0.00673 1.89552 A13 1.89381 0.00068 -0.01529 0.04366 0.02837 1.92217 A14 2.06783 0.00135 0.00871 -0.01058 -0.00215 2.06568 A15 2.16244 0.01271 0.03500 0.02218 0.05690 2.21935 A16 2.05291 -0.01406 -0.04371 -0.01160 -0.05476 1.99815 A17 2.17585 0.01697 0.06640 0.01027 0.07682 2.25268 A18 2.06118 -0.00809 -0.02719 -0.01463 -0.04190 2.01928 A19 2.04615 -0.00888 -0.03921 0.00436 -0.03493 2.01122 A20 2.11548 0.00491 0.02163 -0.00367 0.01815 2.13362 A21 2.04222 -0.01335 -0.04939 -0.00688 -0.05666 1.98556 A22 2.12547 0.00844 0.02774 0.01059 0.03852 2.16399 A23 2.07338 -0.00487 -0.01692 0.00342 -0.01330 2.06008 A24 2.09508 0.00142 0.00797 0.00090 0.00908 2.10416 A25 2.11472 0.00345 0.00895 -0.00435 0.00400 2.11872 A26 2.14666 0.01047 0.03407 0.00681 0.04068 2.18734 A27 2.01986 -0.01228 -0.04590 -0.01704 -0.06288 1.95699 A28 2.11667 0.00181 0.01183 0.01022 0.02210 2.13877 A29 2.03401 -0.00348 -0.01632 0.00577 -0.01018 2.02383 A30 2.14160 -0.00103 0.01201 -0.03139 -0.01956 2.12203 A31 2.10758 0.00450 0.00430 0.02562 0.02974 2.13732 A32 2.10276 0.00025 -0.01082 0.03122 0.02034 2.12311 A33 2.12939 -0.00374 0.00642 -0.03328 -0.02691 2.10247 A34 2.05104 0.00348 0.00441 0.00205 0.00657 2.05760 A35 2.11434 0.00157 0.00051 0.01552 0.01611 2.13045 A36 2.11460 0.00253 0.01049 0.00530 0.01576 2.13036 A37 2.05424 -0.00410 -0.01101 -0.02082 -0.03187 2.02237 A38 2.12036 -0.00891 -0.00776 -0.03383 -0.04162 2.07874 A39 2.06069 0.00153 -0.01541 0.03353 0.01813 2.07882 A40 2.10213 0.00738 0.02317 0.00030 0.02349 2.12562 A41 2.07870 -0.00446 -0.01965 0.01934 -0.00042 2.07827 A42 2.11133 0.00277 0.01870 -0.02431 -0.00556 2.10577 A43 2.09316 0.00170 0.00095 0.00497 0.00598 2.09914 A44 2.10627 0.00587 0.01692 0.00924 0.02609 2.13236 A45 2.08321 -0.00333 -0.01369 0.00308 -0.01058 2.07264 A46 2.09370 -0.00254 -0.00323 -0.01232 -0.01551 2.07819 A47 2.09567 0.00245 0.00557 -0.01232 -0.00673 2.08894 A48 2.09588 -0.00338 -0.01540 0.01091 -0.00451 2.09137 A49 2.09164 0.00093 0.00984 0.00141 0.01124 2.10287 A50 2.10354 0.00164 0.00807 0.00004 0.00807 2.11161 A51 2.09346 0.00117 -0.00042 0.01451 0.01405 2.10751 A52 2.08619 -0.00282 -0.00764 -0.01456 -0.02224 2.06395 D1 -3.12347 0.00114 0.01164 -0.02102 -0.00965 -3.13311 D2 1.06742 0.00168 0.01309 -0.01043 0.00243 1.06985 D3 -1.02627 0.00174 0.01368 -0.01090 0.00257 -1.02370 D4 -1.05826 -0.00049 -0.00740 0.02358 0.01647 -1.04180 D5 3.13262 0.00005 -0.00594 0.03418 0.02854 -3.12202 D6 1.03894 0.00012 -0.00536 0.03370 0.02868 1.06762 D7 1.03352 -0.00174 -0.00714 -0.02320 -0.03045 1.00307 D8 -1.05878 -0.00120 -0.00569 -0.01261 -0.01837 -1.07715 D9 3.13072 -0.00114 -0.00511 -0.01308 -0.01824 3.11249 D10 -1.04906 0.00023 0.00074 -0.00394 -0.00348 -1.05253 D11 3.13313 -0.00452 -0.02867 -0.00894 -0.03723 3.09590 D12 1.05766 0.00370 0.02258 0.00809 0.03057 1.08823 D13 1.66371 -0.00124 -0.00363 -0.03024 -0.03368 1.63003 D14 -1.47643 -0.00106 -0.00454 -0.00846 -0.01282 -1.48924 D15 -2.52717 0.00328 0.02202 -0.01013 0.01101 -2.51616 D16 0.61588 0.00346 0.02110 0.01165 0.03187 0.64776 D17 -0.42945 -0.00251 -0.01715 -0.01007 -0.02653 -0.45598 D18 2.71360 -0.00233 -0.01806 0.01170 -0.00567 2.70793 D19 -3.14128 -0.00002 0.00005 -0.00287 -0.00286 3.13905 D20 -0.00056 0.00008 0.00052 0.00101 0.00158 0.00101 D21 0.00253 0.00005 0.00066 -0.00099 -0.00049 0.00204 D22 -3.13994 0.00015 0.00114 0.00289 0.00395 -3.13599 D23 -3.14026 0.00009 0.00100 -0.00210 -0.00112 -3.14139 D24 0.00143 0.00013 0.00108 0.00124 0.00235 0.00378 D25 -0.00102 -0.00000 0.00032 -0.00415 -0.00384 -0.00486 D26 3.14068 0.00004 0.00040 -0.00081 -0.00038 3.14030 D27 -3.13755 0.00048 0.00397 0.00555 0.00970 -3.12785 D28 -0.00284 -0.00001 -0.00172 0.01251 0.01078 0.00794 D29 0.00491 0.00037 0.00349 0.00171 0.00528 0.01019 D30 3.13962 -0.00011 -0.00220 0.00867 0.00636 -3.13720 D31 -3.13847 0.00011 0.00093 0.00295 0.00417 -3.13431 D32 0.00164 -0.00008 0.00185 -0.01908 -0.01687 -0.01523 D33 -0.00380 -0.00039 -0.00481 0.00989 0.00517 0.00137 D34 3.13631 -0.00058 -0.00388 -0.01214 -0.01587 3.12045 D35 3.13976 -0.00010 -0.00013 -0.00753 -0.00762 3.13215 D36 -0.00344 -0.00050 -0.00236 -0.01841 -0.02045 -0.02389 D37 -0.00033 0.00009 -0.00103 0.01476 0.01397 0.01363 D38 3.13965 -0.00031 -0.00326 0.00389 0.00113 3.14078 D39 -0.00000 -0.00004 -0.00005 -0.00256 -0.00253 -0.00253 D40 3.14149 -0.00008 -0.00012 -0.00583 -0.00603 3.13546 D41 -3.13990 0.00039 0.00227 0.00893 0.01165 -3.12825 D42 0.00159 0.00035 0.00220 0.00566 0.00815 0.00974 D43 3.14090 -0.00021 -0.00107 -0.01944 -0.02058 3.12032 D44 -0.00084 -0.00020 -0.00095 -0.01931 -0.02033 -0.02117 D45 -0.00058 -0.00017 -0.00099 -0.01596 -0.01688 -0.01747 D46 3.14086 -0.00016 -0.00087 -0.01583 -0.01663 3.12423 D47 3.14159 0.00000 0.00001 -0.00022 -0.00021 3.14138 D48 -0.00073 -0.00011 -0.00051 -0.00308 -0.00363 -0.00436 D49 0.00014 -0.00001 -0.00011 -0.00034 -0.00045 -0.00031 D50 3.14101 -0.00012 -0.00063 -0.00320 -0.00387 3.13714 D51 3.14150 0.00004 0.00020 0.00110 0.00128 -3.14040 D52 0.00007 0.00002 0.00009 0.00070 0.00077 0.00084 D53 -0.00024 0.00006 0.00032 0.00123 0.00152 0.00129 D54 3.14151 0.00003 0.00020 0.00083 0.00102 -3.14066 D55 -0.00069 -0.00001 -0.00005 -0.00050 -0.00054 -0.00123 D56 3.14079 -0.00003 -0.00013 -0.00083 -0.00095 3.13985 D57 -3.14158 0.00009 0.00046 0.00225 0.00266 -3.13892 D58 -0.00010 0.00007 0.00037 0.00193 0.00226 0.00216 D59 0.00125 0.00001 0.00002 0.00051 0.00051 0.00176 D60 3.14128 0.00000 -0.00000 0.00001 -0.00000 3.14128 D61 -3.14023 0.00003 0.00011 0.00084 0.00092 -3.13931 D62 -0.00020 0.00002 0.00009 0.00034 0.00041 0.00021 D63 -0.00020 -0.00011 -0.00064 -0.01078 -0.01141 -0.01162 D64 -3.14148 0.00005 0.00022 0.00492 0.00514 -3.13634 D65 3.14128 -0.00013 -0.00073 -0.01110 -0.01183 3.12945 D66 0.00000 0.00003 0.00013 0.00460 0.00472 0.00473 D67 -0.00133 0.00002 0.00018 0.00037 0.00053 -0.00080 D68 3.14151 -0.00003 -0.00017 -0.00093 -0.00111 3.14040 D69 -3.14138 0.00003 0.00018 0.00088 0.00105 -3.14033 D70 0.00146 -0.00002 -0.00016 -0.00041 -0.00059 0.00087 D71 0.00082 -0.00005 -0.00032 -0.00125 -0.00158 -0.00076 D72 -3.14093 -0.00003 -0.00021 -0.00085 -0.00107 3.14118 D73 3.14115 0.00000 0.00002 0.00006 0.00007 3.14122 D74 -0.00060 0.00002 0.00013 0.00046 0.00058 -0.00002 Item Value Threshold Converged? Maximum Force 0.053773 0.000450 NO RMS Force 0.009358 0.000300 NO Maximum Displacement 0.156806 0.001800 NO RMS Displacement 0.048717 0.001200 NO Predicted change in Energy=-2.151680D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 6.877553 -5.041326 1.969030 2 6 0 7.054090 -5.026180 3.480233 3 8 0 6.609526 -6.330157 1.493133 4 8 0 2.808784 -1.776469 0.436660 5 6 0 3.626273 -2.573511 0.785837 6 7 0 4.947532 -2.177382 0.838336 7 6 0 6.046891 -2.897201 1.203769 8 8 0 7.144476 -2.422876 1.217496 9 7 0 5.768419 -4.188909 1.552670 10 6 0 4.479022 -4.673296 1.540835 11 6 0 3.391271 -3.973739 1.187097 12 1 0 7.755066 -4.638562 1.493747 13 1 0 7.251456 -4.018287 3.822455 14 1 0 7.895992 -5.651235 3.760102 15 1 0 5.126496 -1.231342 0.575220 16 1 0 4.431731 -5.694173 1.836549 17 6 0 2.015724 -4.569019 1.190650 18 1 0 6.164710 -5.402616 3.973350 19 1 0 7.323200 -6.909767 1.705583 20 6 0 1.797107 -5.887791 1.542524 21 6 0 0.513025 -6.454124 1.549154 22 6 0 -0.557405 -5.679171 1.198390 23 6 0 -0.343481 -4.353461 0.843242 24 6 0 0.905965 -3.793938 0.833132 25 1 0 2.598421 -6.542087 1.823596 26 1 0 -1.552125 -6.087643 1.194584 27 1 0 -1.189184 -3.748811 0.567123 28 1 0 1.039446 -2.772041 0.555188 29 7 0 0.368336 -7.749545 1.901145 30 1 0 1.143590 -8.296045 2.140314 31 1 0 -0.515907 -8.170294 1.909856 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521554 0.000000 3 O 1.399787 2.417966 0.000000 4 O 5.437125 6.151958 6.024769 0.000000 5 C 4.249809 5.002527 4.848964 1.193939 0.000000 6 N 3.633955 4.419600 4.520678 2.212762 1.380362 7 C 2.423406 3.275560 3.490771 3.511386 2.477667 8 O 2.737212 3.450411 3.953352 4.452614 3.547784 9 N 1.459503 2.463630 2.301293 3.978037 2.790400 10 C 2.464092 3.242957 2.699354 3.521435 2.388786 11 C 3.728984 4.447735 4.000441 2.393834 1.475423 12 H 1.076170 2.141901 2.042977 5.811602 4.670386 13 H 2.149789 1.082551 3.344034 6.018861 4.944732 14 H 2.148754 1.085273 2.693526 7.206855 6.045587 15 H 4.418697 5.153205 5.388865 2.384984 2.023968 16 H 2.534917 3.166177 2.294602 4.465652 3.389880 17 C 4.946345 5.553046 4.929109 2.999297 2.596112 18 H 2.157771 1.084374 2.685084 6.076130 4.960618 19 H 1.938835 2.601865 0.943617 6.952759 5.772029 20 C 5.168108 5.668594 4.832960 4.376002 3.860424 21 C 6.532956 6.968043 6.098018 5.328096 5.033302 22 C 7.501955 7.972958 7.202468 5.209850 5.226709 23 C 7.340564 7.882279 7.257684 4.091818 4.350916 24 C 6.205329 6.806248 6.276832 2.801445 2.981905 25 H 4.537004 4.989530 4.030271 4.967791 4.228831 26 H 8.529596 8.967599 8.170709 6.178850 6.271523 27 H 8.289040 8.835691 8.266844 4.459921 4.961632 28 H 6.421223 7.057831 6.675756 2.033660 2.604667 29 N 7.050458 7.389827 6.413547 6.616505 6.216864 30 H 6.595519 6.886321 5.844657 6.941194 6.383237 31 H 8.028524 8.346041 7.370994 7.355601 7.053017 6 7 8 9 10 6 N 0.000000 7 C 1.363918 0.000000 8 O 2.242899 1.195769 0.000000 9 N 2.287000 1.366671 2.263790 0.000000 10 C 2.634881 2.392978 3.503367 1.377431 0.000000 11 C 2.402182 2.865577 4.061114 2.414699 1.340788 12 H 3.790676 2.456479 2.314822 2.037750 3.276566 13 H 4.195470 3.092787 3.056565 2.716695 3.649824 14 H 5.412743 4.187925 4.177549 3.396722 4.190130 15 H 0.998123 2.004317 2.429921 3.180358 3.633000 16 H 3.691923 3.291232 4.294600 2.033013 1.063895 17 C 3.799941 4.364111 5.559744 3.789230 2.490249 18 H 4.659611 3.736519 4.175347 2.736755 3.048046 19 H 5.365761 4.240457 4.516897 3.137483 3.621918 20 C 4.918150 5.207596 6.380096 4.319447 2.944090 21 C 6.201665 6.587464 7.767696 5.722795 4.347477 22 C 6.534255 7.166318 8.361985 6.508644 5.147295 23 C 5.721028 6.564109 7.741881 6.155135 4.883182 24 C 4.352878 5.231695 6.398951 4.931247 3.747113 25 H 5.053683 5.055821 6.164566 3.957239 2.666269 26 H 7.593589 8.241605 9.437262 7.571247 6.204434 27 H 6.340522 7.313777 8.463508 7.040826 5.825062 28 H 3.963197 5.050825 6.150770 5.036435 4.051784 29 N 7.290240 7.501838 8.646204 6.477690 5.146928 30 H 7.321418 7.353027 8.447268 6.213126 4.960725 31 H 8.179995 8.448337 9.601752 7.447937 6.108559 11 12 13 14 15 11 C 0.000000 12 H 4.424785 0.000000 13 H 4.674197 2.461959 0.000000 14 H 5.452233 2.486309 1.756654 0.000000 15 H 3.302445 4.400253 4.777767 6.111386 0.000000 16 H 2.112874 3.503766 3.834483 3.962701 4.689404 17 C 1.498834 5.747761 5.885796 6.507751 4.603884 18 H 4.182924 3.043262 1.766395 1.761994 5.479481 19 H 4.934486 2.321584 3.584265 2.476499 6.192556 20 C 2.516204 6.087711 6.200246 6.493843 5.805431 21 C 3.816766 7.466358 7.517157 7.748621 7.036343 22 C 4.301241 8.382558 8.403722 8.833066 7.244187 23 C 3.769722 8.129631 8.165238 8.836356 6.303976 24 C 2.516817 6.932531 7.017951 7.802383 4.944320 25 H 2.762273 5.506650 5.658245 5.710335 6.012788 26 H 5.376413 9.424072 9.417588 9.799961 8.280776 27 H 4.627692 9.036033 9.050646 9.816045 6.798935 28 H 2.715598 7.033090 7.128621 8.097744 4.367853 29 N 4.889245 8.025457 8.061703 8.032697 8.178333 30 H 4.964174 7.583327 7.644268 7.430590 8.259727 31 H 5.779230 9.003070 9.012720 8.973801 9.042512 16 17 18 19 20 16 H 0.000000 17 C 2.742307 0.000000 18 H 2.766612 5.064819 0.000000 19 H 3.139333 5.823535 2.959117 0.000000 20 C 2.658041 1.382305 5.021978 5.622163 0.000000 21 C 4.002047 2.437263 6.238905 6.827193 1.403440 22 C 5.029806 2.802407 7.277617 7.992217 2.388656 23 C 5.058341 2.394369 7.297592 8.127504 2.724937 24 C 4.129015 1.400048 6.332710 7.186826 2.383609 25 H 2.019939 2.152476 4.317205 4.740533 1.072011 26 H 6.031043 3.877599 8.230452 8.927956 3.373182 27 H 6.081987 3.366446 8.271469 9.151415 3.800602 28 H 4.657074 2.141509 6.698663 7.611160 3.355113 29 N 4.554109 3.651634 6.587872 7.008109 2.374052 30 H 4.204032 3.943754 6.078124 6.348097 2.565955 31 H 5.533144 4.460447 7.519887 7.942434 3.270289 21 22 23 24 25 21 C 0.000000 22 C 1.367263 0.000000 23 C 2.375858 1.389028 0.000000 24 C 2.782747 2.414325 1.369044 0.000000 25 H 2.105215 3.330877 3.795518 3.376055 0.000000 26 H 2.127175 1.075329 2.142813 3.381410 4.222464 27 H 3.343743 2.126954 1.075666 2.112450 4.871043 28 H 3.850042 3.378616 2.120460 1.067400 4.272295 29 N 1.350166 2.374302 3.627565 4.132375 2.537173 30 H 2.034638 3.260158 4.408825 4.694055 2.300698 31 H 2.033235 2.591061 3.966813 4.725838 3.515329 26 27 28 29 30 26 H 0.000000 27 H 2.448585 0.000000 28 H 4.256557 2.433312 0.000000 29 N 2.636156 4.495704 5.199763 0.000000 30 H 3.610862 5.347345 5.747877 0.978203 0.000000 31 H 2.433680 4.669662 5.778874 0.979281 1.680135 31 31 H 0.000000 Stoichiometry C12H13N3O3 Framework group C1[X(C12H13N3O3)] Deg. of freedom 87 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 -3.011016 1.433411 -0.153325 2 6 0 -3.296005 1.957434 1.246429 3 8 0 -2.378475 2.397462 -0.946987 4 8 0 0.154579 -2.984027 0.012729 5 6 0 -0.447299 -1.953555 -0.024131 6 7 0 -1.826396 -2.000759 -0.059641 7 6 0 -2.720935 -0.972013 -0.101506 8 8 0 -3.902657 -1.154228 -0.115509 9 7 0 -2.138281 0.264121 -0.118064 10 6 0 -0.769556 0.412833 -0.075702 11 6 0 0.118297 -0.590862 -0.030705 12 1 0 -3.926222 1.105906 -0.615148 13 1 0 -3.776693 1.190893 1.840797 14 1 0 -3.961598 2.812925 1.192216 15 1 0 -2.228538 -2.914244 -0.050795 16 1 0 -0.476734 1.435421 -0.096660 17 6 0 1.597982 -0.354897 0.006130 18 1 0 -2.377638 2.264000 1.734777 19 1 0 -2.927754 3.160096 -1.031223 20 6 0 2.129981 0.920554 -0.024994 21 6 0 3.513835 1.151671 0.009317 22 6 0 4.364936 0.083756 0.077084 23 6 0 3.835863 -1.200195 0.107934 24 6 0 2.487374 -1.434044 0.073647 25 1 0 1.511045 1.794073 -0.080593 26 1 0 5.429632 0.232123 0.104328 27 1 0 4.510214 -2.036605 0.160136 28 1 0 2.110075 -2.432232 0.098337 29 7 0 3.968565 2.422464 -0.026092 30 1 0 3.349363 3.177468 -0.084737 31 1 0 4.929316 2.611179 -0.007802 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7135474 0.2634976 0.1990319 Standard basis: 6-31G(d) (6D, 7F) There are 296 symmetry adapted cartesian basis functions of A symmetry. There are 296 symmetry adapted basis functions of A symmetry. 296 basis functions, 556 primitive gaussians, 296 cartesian basis functions 65 alpha electrons 65 beta electrons nuclear repulsion energy 1299.1825855759 Hartrees. NAtoms= 31 NActive= 31 NUniq= 31 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= 296 RedAO= T EigKep= 3.59D-04 NBF= 296 NBsUse= 296 1.00D-06 EigRej= -1.00D+00 NBFU= 296 Initial guess from the checkpoint file: "gau.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999996 -0.000366 0.000407 -0.002711 Ang= -0.32 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -849.957357462 A.U. after 15 cycles NFock= 15 Conv=0.64D-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 0.004768697 -0.002496896 0.003320902 2 6 -0.000555057 -0.000025549 -0.001121893 3 8 -0.007484543 0.005701157 -0.002166585 4 8 0.001213856 0.006852119 -0.002195578 5 6 -0.002874508 -0.003626345 0.001065395 6 7 0.004846243 0.000616940 0.000272200 7 6 -0.003269961 0.002541915 -0.002165626 8 8 0.005396649 0.000670103 0.001104736 9 7 -0.002582776 -0.005539698 -0.001312410 10 6 0.000808877 0.002751557 -0.000054677 11 6 -0.000111107 -0.003212544 0.000927158 12 1 0.000655562 0.000710263 -0.000879340 13 1 0.000281298 0.000263224 0.000341330 14 1 0.000386378 -0.000254490 0.000874795 15 1 -0.000316121 0.000219880 -0.000060737 16 1 -0.001992592 -0.002474426 0.000187848 17 6 0.000553757 0.005785817 -0.001722320 18 1 -0.000050335 -0.000214232 0.000246966 19 1 0.003939274 -0.001179579 0.001536599 20 6 -0.003884515 -0.005252312 0.001033075 21 6 0.024308544 0.011496152 -0.000507816 22 6 -0.014662098 0.016949793 -0.006664774 23 6 -0.010891881 -0.007628753 0.000927135 24 6 0.006952226 0.005596865 -0.000367040 25 1 0.003555034 0.000156327 0.000195079 26 1 -0.000779252 -0.000629498 0.000081033 27 1 -0.000190134 0.000348327 -0.000119330 28 1 -0.003082939 -0.002515796 0.000332389 29 7 -0.003716187 -0.009324780 0.003024536 30 1 0.009805654 -0.009170408 0.003424869 31 1 -0.011028041 -0.007115131 0.000442080 ------------------------------------------------------------------- Cartesian Forces: Max 0.024308544 RMS 0.005174811 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.026897762 RMS 0.004418140 Search for a local minimum. Step number 3 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -1.80D-02 DEPred=-2.15D-02 R= 8.36D-01 TightC=F SS= 1.41D+00 RLast= 3.83D-01 DXNew= 8.4853D-01 1.1480D+00 Trust test= 8.36D-01 RLast= 3.83D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00231 0.00233 0.00282 0.01253 Eigenvalues --- 0.01258 0.01339 0.01406 0.01458 0.01593 Eigenvalues --- 0.01645 0.01738 0.01898 0.01952 0.01988 Eigenvalues --- 0.02037 0.02286 0.02301 0.02355 0.02391 Eigenvalues --- 0.02414 0.02458 0.02693 0.03101 0.05177 Eigenvalues --- 0.05291 0.05548 0.05665 0.08289 0.15690 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16126 Eigenvalues --- 0.16192 0.17988 0.20107 0.20161 0.22043 Eigenvalues --- 0.23467 0.23596 0.23998 0.24677 0.24994 Eigenvalues --- 0.24999 0.24999 0.25000 0.25312 0.26003 Eigenvalues --- 0.28529 0.28870 0.31858 0.32950 0.33729 Eigenvalues --- 0.33778 0.33790 0.33915 0.34995 0.35863 Eigenvalues --- 0.37179 0.38363 0.38424 0.39342 0.39579 Eigenvalues --- 0.39806 0.40376 0.41426 0.42350 0.43805 Eigenvalues --- 0.44671 0.47303 0.48070 0.48836 0.51435 Eigenvalues --- 0.54167 0.55408 0.56500 0.58564 0.67989 Eigenvalues --- 0.89357 0.89512 RFO step: Lambda=-6.97726789D-03 EMin= 2.30002158D-03 Quartic linear search produced a step of -0.11131. Iteration 1 RMS(Cart)= 0.10749511 RMS(Int)= 0.00180642 Iteration 2 RMS(Cart)= 0.00543865 RMS(Int)= 0.00004350 Iteration 3 RMS(Cart)= 0.00000860 RMS(Int)= 0.00004341 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004341 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87532 0.00034 0.00270 -0.00541 -0.00271 2.87261 R2 2.64521 -0.00327 0.00250 -0.01252 -0.01001 2.63520 R3 2.75806 0.00063 -0.00376 0.01009 0.00633 2.76439 R4 2.03367 0.00119 0.00208 -0.00174 0.00034 2.03401 R5 2.04573 0.00040 0.00164 -0.00276 -0.00112 2.04461 R6 2.05087 0.00067 0.00132 -0.00132 -0.00000 2.05087 R7 2.04917 0.00023 0.00130 -0.00240 -0.00110 2.04807 R8 1.78318 0.00405 0.00425 -0.00234 0.00191 1.78509 R9 2.25622 0.00439 0.00471 -0.00615 -0.00144 2.25478 R10 2.60851 0.00643 -0.00601 0.02338 0.01736 2.62586 R11 2.78815 0.00637 0.00236 0.01191 0.01426 2.80240 R12 2.57743 0.00027 0.00173 -0.00300 -0.00127 2.57616 R13 1.88618 0.00017 -0.00052 0.00147 0.00095 1.88713 R14 2.25968 0.00523 0.00404 -0.00360 0.00044 2.26012 R15 2.58263 0.00188 0.00056 0.00217 0.00274 2.58537 R16 2.60297 -0.00047 0.00255 -0.00743 -0.00487 2.59810 R17 2.53372 -0.00031 -0.00033 0.00002 -0.00031 2.53341 R18 2.01047 0.00252 -0.00085 0.00742 0.00657 2.01704 R19 2.83239 0.00333 0.00503 -0.00185 0.00319 2.83557 R20 2.61218 0.00631 -0.00537 0.02146 0.01611 2.62828 R21 2.64571 0.00482 0.01097 -0.01492 -0.00394 2.64176 R22 2.65212 -0.00226 0.00195 -0.00898 -0.00703 2.64509 R23 2.02581 0.00261 -0.00143 0.00899 0.00756 2.03337 R24 2.58375 0.02135 -0.01001 0.04716 0.03715 2.62090 R25 2.55144 0.02690 0.02140 0.02604 0.04744 2.59888 R26 2.62488 -0.00386 0.00879 -0.02854 -0.01976 2.60513 R27 2.03208 0.00096 -0.00112 0.00470 0.00358 2.03565 R28 2.58712 0.01085 -0.00484 0.02649 0.02163 2.60875 R29 2.03271 0.00038 -0.00144 0.00413 0.00269 2.03541 R30 2.01709 -0.00288 -0.00179 -0.00219 -0.00398 2.01311 R31 1.84854 0.01373 0.00905 0.01131 0.02036 1.86890 R32 1.85057 0.01302 0.00887 0.01016 0.01903 1.86960 A1 1.94878 0.00160 -0.00345 0.01441 0.01095 1.95973 A2 1.94517 0.00202 -0.00153 0.00890 0.00745 1.95262 A3 1.91804 -0.00050 -0.00158 0.01204 0.01039 1.92843 A4 1.87052 -0.00414 0.00027 -0.02758 -0.02725 1.84326 A5 1.92898 0.00068 0.00082 0.00438 0.00498 1.93396 A6 1.84947 0.00021 0.00580 -0.01443 -0.00870 1.84077 A7 1.92239 0.00018 -0.00059 0.00259 0.00200 1.92439 A8 1.91814 0.00094 0.00026 0.00431 0.00456 1.92270 A9 1.93161 0.00002 -0.00170 0.00442 0.00271 1.93433 A10 1.88943 -0.00055 0.00126 -0.00626 -0.00501 1.88442 A11 1.90602 -0.00010 0.00009 -0.00051 -0.00042 1.90560 A12 1.89552 -0.00052 0.00075 -0.00490 -0.00415 1.89137 A13 1.92217 -0.00301 -0.00316 -0.00838 -0.01154 1.91064 A14 2.06568 -0.00574 0.00024 -0.02105 -0.02081 2.04487 A15 2.21935 0.00741 -0.00633 0.04002 0.03369 2.25303 A16 1.99815 -0.00167 0.00610 -0.01894 -0.01287 1.98528 A17 2.25268 0.00135 -0.00855 0.02755 0.01899 2.27167 A18 2.01928 -0.00101 0.00466 -0.01641 -0.01174 2.00754 A19 2.01122 -0.00035 0.00389 -0.01116 -0.00727 2.00396 A20 2.13362 0.00262 -0.00202 0.01402 0.01196 2.14559 A21 1.98556 -0.00122 0.00631 -0.01974 -0.01345 1.97211 A22 2.16399 -0.00140 -0.00429 0.00565 0.00133 2.16532 A23 2.06008 -0.00048 0.00148 -0.00420 -0.00274 2.05734 A24 2.10416 0.00016 -0.00101 0.00399 0.00296 2.10712 A25 2.11872 0.00032 -0.00044 -0.00005 -0.00047 2.11825 A26 2.18734 0.00360 -0.00453 0.02260 0.01810 2.20543 A27 1.95699 0.00014 0.00700 -0.01304 -0.00605 1.95094 A28 2.13877 -0.00374 -0.00246 -0.00964 -0.01211 2.12666 A29 2.02383 -0.00238 0.00113 -0.01144 -0.01031 2.01352 A30 2.12203 0.01614 0.00218 0.05059 0.05277 2.17480 A31 2.13732 -0.01376 -0.00331 -0.03916 -0.04247 2.09485 A32 2.12311 -0.01514 -0.00226 -0.04519 -0.04746 2.07565 A33 2.10247 0.01474 0.00300 0.04506 0.04805 2.15052 A34 2.05760 0.00040 -0.00073 0.00013 -0.00059 2.05701 A35 2.13045 0.00206 -0.00179 0.01109 0.00931 2.13976 A36 2.13036 -0.00348 -0.00175 -0.01188 -0.01364 2.11672 A37 2.02237 0.00142 0.00355 0.00078 0.00432 2.02669 A38 2.07874 -0.00251 0.00463 -0.01808 -0.01344 2.06530 A39 2.07882 0.00400 -0.00202 0.01779 0.01577 2.09459 A40 2.12562 -0.00149 -0.00261 0.00029 -0.00233 2.12329 A41 2.07827 0.00039 0.00005 0.00431 0.00435 2.08263 A42 2.10577 -0.00050 0.00062 -0.00523 -0.00461 2.10116 A43 2.09914 0.00011 -0.00067 0.00092 0.00026 2.09940 A44 2.13236 -0.00009 -0.00290 0.00757 0.00466 2.13702 A45 2.07264 0.00022 0.00118 -0.00224 -0.00105 2.07158 A46 2.07819 -0.00013 0.00173 -0.00534 -0.00360 2.07458 A47 2.08894 -0.00025 0.00075 -0.00503 -0.00428 2.08466 A48 2.09137 0.00291 0.00050 0.01498 0.01549 2.10686 A49 2.10287 -0.00267 -0.00125 -0.00996 -0.01121 2.09167 A50 2.11161 0.00120 -0.00090 0.00853 0.00745 2.11906 A51 2.10751 0.00098 -0.00156 0.00885 0.00710 2.11461 A52 2.06395 -0.00218 0.00248 -0.01792 -0.01562 2.04833 D1 -3.13311 0.00147 0.00107 0.01106 0.01217 -3.12094 D2 1.06985 0.00144 -0.00027 0.01449 0.01426 1.08411 D3 -1.02370 0.00147 -0.00029 0.01500 0.01475 -1.00895 D4 -1.04180 -0.00133 -0.00183 -0.00816 -0.01003 -1.05183 D5 -3.12202 -0.00136 -0.00318 -0.00473 -0.00794 -3.12996 D6 1.06762 -0.00133 -0.00319 -0.00422 -0.00745 1.06017 D7 1.00307 -0.00015 0.00339 -0.01301 -0.00962 0.99345 D8 -1.07715 -0.00018 0.00205 -0.00958 -0.00753 -1.08469 D9 3.11249 -0.00015 0.00203 -0.00907 -0.00704 3.10544 D10 -1.05253 -0.00016 0.00039 -0.01436 -0.01404 -1.06658 D11 3.09590 -0.00089 0.00414 -0.01595 -0.01178 3.08411 D12 1.08823 0.00081 -0.00340 0.01428 0.01092 1.09915 D13 1.63003 -0.00004 0.00375 -0.00806 -0.00433 1.62570 D14 -1.48924 0.00009 0.00143 0.00468 0.00609 -1.48315 D15 -2.51616 0.00045 -0.00123 -0.00299 -0.00428 -2.52043 D16 0.64776 0.00058 -0.00355 0.00975 0.00615 0.65390 D17 -0.45598 -0.00068 0.00295 -0.01866 -0.01563 -0.47161 D18 2.70793 -0.00055 0.00063 -0.00591 -0.00521 2.70272 D19 3.13905 0.00010 0.00032 0.00190 0.00212 3.14117 D20 0.00101 0.00020 -0.00018 0.00676 0.00650 0.00752 D21 0.00204 -0.00008 0.00005 -0.00306 -0.00297 -0.00093 D22 -3.13599 0.00002 -0.00044 0.00180 0.00141 -3.13458 D23 -3.14139 -0.00009 0.00013 -0.00379 -0.00375 3.13804 D24 0.00378 -0.00006 -0.00026 -0.00242 -0.00275 0.00103 D25 -0.00486 0.00007 0.00043 0.00148 0.00189 -0.00297 D26 3.14030 0.00010 0.00004 0.00284 0.00290 -3.13999 D27 -3.12785 0.00036 -0.00108 0.01649 0.01542 -3.11243 D28 0.00794 -0.00001 -0.00120 0.00337 0.00214 0.01008 D29 0.01019 0.00026 -0.00059 0.01163 0.01104 0.02124 D30 -3.13720 -0.00011 -0.00071 -0.00149 -0.00224 -3.13944 D31 -3.13431 0.00024 -0.00046 0.01071 0.01020 -3.12411 D32 -0.01523 0.00010 0.00188 -0.00209 -0.00024 -0.01547 D33 0.00137 -0.00012 -0.00058 -0.00265 -0.00322 -0.00185 D34 3.12045 -0.00025 0.00177 -0.01545 -0.01366 3.10678 D35 3.13215 -0.00024 0.00085 -0.01189 -0.01103 3.12111 D36 -0.02389 -0.00028 0.00228 -0.01769 -0.01546 -0.03935 D37 0.01363 -0.00009 -0.00155 0.00134 -0.00022 0.01342 D38 3.14078 -0.00013 -0.00013 -0.00446 -0.00464 3.13614 D39 -0.00253 0.00001 0.00028 -0.00078 -0.00054 -0.00307 D40 3.13546 0.00005 0.00067 -0.00195 -0.00129 3.13417 D41 -3.12825 0.00002 -0.00130 0.00558 0.00422 -3.12403 D42 0.00974 0.00006 -0.00091 0.00441 0.00347 0.01321 D43 3.12032 -0.00035 0.00229 -0.04791 -0.04562 3.07470 D44 -0.02117 -0.00045 0.00226 -0.05156 -0.04930 -0.07047 D45 -0.01747 -0.00036 0.00188 -0.04653 -0.04465 -0.06212 D46 3.12423 -0.00045 0.00185 -0.05018 -0.04832 3.07590 D47 3.14138 -0.00007 0.00002 -0.00266 -0.00254 3.13885 D48 -0.00436 -0.00013 0.00040 -0.00584 -0.00534 -0.00970 D49 -0.00031 0.00002 0.00005 0.00090 0.00094 0.00063 D50 3.13714 -0.00004 0.00043 -0.00229 -0.00186 3.13527 D51 -3.14040 0.00008 -0.00014 0.00337 0.00333 -3.13707 D52 0.00084 0.00007 -0.00009 0.00308 0.00307 0.00391 D53 0.00129 -0.00001 -0.00017 -0.00013 -0.00030 0.00099 D54 -3.14066 -0.00002 -0.00011 -0.00042 -0.00056 -3.14121 D55 -0.00123 -0.00001 0.00006 -0.00085 -0.00077 -0.00201 D56 3.13985 -0.00000 0.00011 -0.00055 -0.00045 3.13940 D57 -3.13892 0.00006 -0.00030 0.00218 0.00194 -3.13698 D58 0.00216 0.00007 -0.00025 0.00248 0.00226 0.00442 D59 0.00176 -0.00000 -0.00006 0.00003 -0.00002 0.00174 D60 3.14128 0.00001 0.00000 0.00020 0.00019 3.14147 D61 -3.13931 -0.00001 -0.00010 -0.00027 -0.00036 -3.13967 D62 0.00021 -0.00001 -0.00005 -0.00011 -0.00014 0.00007 D63 -0.01162 -0.00017 0.00127 -0.02298 -0.02170 -0.03331 D64 -3.13634 0.00013 -0.00057 0.01571 0.01514 -3.12120 D65 3.12945 -0.00016 0.00132 -0.02268 -0.02136 3.10808 D66 0.00473 0.00014 -0.00053 0.01601 0.01547 0.02020 D67 -0.00080 0.00001 -0.00006 0.00071 0.00064 -0.00016 D68 3.14040 0.00001 0.00012 -0.00002 0.00011 3.14051 D69 -3.14033 0.00000 -0.00012 0.00055 0.00043 -3.13990 D70 0.00087 0.00000 0.00007 -0.00017 -0.00010 0.00077 D71 -0.00076 -0.00000 0.00018 -0.00067 -0.00048 -0.00124 D72 3.14118 0.00001 0.00012 -0.00038 -0.00023 3.14095 D73 3.14122 -0.00000 -0.00001 0.00006 0.00005 3.14127 D74 -0.00002 0.00001 -0.00006 0.00034 0.00030 0.00028 Item Value Threshold Converged? Maximum Force 0.026898 0.000450 NO RMS Force 0.004418 0.000300 NO Maximum Displacement 0.387735 0.001800 NO RMS Displacement 0.111216 0.001200 NO Predicted change in Energy=-3.877166D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 6.803385 -5.088372 1.992990 2 6 0 6.960716 -5.058919 3.504659 3 8 0 6.452427 -6.353275 1.522408 4 8 0 2.929274 -1.633130 0.346761 5 6 0 3.675060 -2.485004 0.723304 6 7 0 5.025105 -2.162628 0.788811 7 6 0 6.091751 -2.918633 1.175032 8 8 0 7.210078 -2.495991 1.208866 9 7 0 5.741933 -4.190539 1.537841 10 6 0 4.431626 -4.606265 1.515612 11 6 0 3.371813 -3.874600 1.143136 12 1 0 7.701127 -4.737667 1.513826 13 1 0 7.212182 -4.060036 3.835775 14 1 0 7.761499 -5.724543 3.810449 15 1 0 5.250089 -1.228684 0.516071 16 1 0 4.333814 -5.624122 1.821692 17 6 0 1.997978 -4.477637 1.165088 18 1 0 6.047096 -5.376680 3.993462 19 1 0 7.131567 -6.971306 1.744055 20 6 0 1.857545 -5.819275 1.503746 21 6 0 0.613352 -6.458743 1.551523 22 6 0 -0.519600 -5.717693 1.250161 23 6 0 -0.386577 -4.387364 0.914017 24 6 0 0.839611 -3.755095 0.864399 25 1 0 2.712620 -6.428408 1.739560 26 1 0 -1.493835 -6.176579 1.276556 27 1 0 -1.273059 -3.821746 0.680884 28 1 0 0.894486 -2.724876 0.598913 29 7 0 0.536381 -7.789311 1.890688 30 1 0 1.348770 -8.321432 2.077632 31 1 0 -0.332213 -8.262448 1.913083 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.520120 0.000000 3 O 1.394489 2.421370 0.000000 4 O 5.445871 6.161241 6.006208 0.000000 5 C 4.263337 5.015627 4.828650 1.193177 0.000000 6 N 3.629367 4.417117 4.487420 2.206419 1.389546 7 C 2.425540 3.280715 3.470954 3.512807 2.496495 8 O 2.738738 3.449848 3.943473 4.451184 3.568226 9 N 1.462855 2.471415 2.276504 3.983725 2.800765 10 C 2.466892 3.249231 2.671278 3.530271 2.387445 11 C 3.737804 4.456415 3.972136 2.419554 1.482968 12 H 1.076351 2.148215 2.041939 5.811263 4.680665 13 H 2.149522 1.081961 3.344822 6.033772 4.967840 14 H 2.150780 1.085272 2.710000 7.217147 6.060038 15 H 4.414885 5.150593 5.359083 2.361869 2.025340 16 H 2.532815 3.170560 2.260477 4.480645 3.390351 17 C 4.914301 5.517269 4.846423 3.102933 2.641660 18 H 2.158005 1.083790 2.687776 6.085509 4.968127 19 H 1.927463 2.605022 0.944627 6.935980 5.754674 20 C 5.023437 5.533909 4.625846 4.473369 3.876831 21 C 6.355260 6.786994 5.840101 5.486482 5.084349 22 C 7.387418 7.840400 7.006229 5.421671 5.321939 23 C 7.304187 7.819535 7.141913 4.347695 4.489125 24 C 6.214334 6.792559 6.219906 3.022810 3.110115 25 H 4.312109 4.799729 3.746860 4.998152 4.184436 26 H 8.398888 8.814365 7.952028 6.408692 6.375836 27 H 8.279790 8.792006 8.173124 4.749872 5.125677 28 H 6.514956 7.119710 6.701406 2.322897 2.793672 29 N 6.825018 7.164636 6.098970 6.782935 6.272939 30 H 6.341346 6.646377 5.498112 7.087122 6.427265 31 H 7.810116 8.122963 7.058960 7.552386 7.131107 6 7 8 9 10 6 N 0.000000 7 C 1.363247 0.000000 8 O 2.249818 1.196004 0.000000 9 N 2.277567 1.368118 2.266090 0.000000 10 C 2.617598 2.391675 3.502448 1.374855 0.000000 11 C 2.406193 2.883218 4.078867 2.423444 1.340625 12 H 3.783856 2.452296 2.315003 2.034297 3.272140 13 H 4.203267 3.104468 3.057269 2.731147 3.662378 14 H 5.413445 4.196024 4.182804 3.405373 4.195817 15 H 0.998627 1.999638 2.434664 3.171516 3.616216 16 H 3.677862 3.290620 4.293443 2.029416 1.067373 17 C 3.829406 4.380590 5.576273 3.773403 2.462124 18 H 4.652353 3.739992 4.171914 2.744108 3.056636 19 H 5.336015 4.222459 4.507885 3.115489 3.596565 20 C 4.890362 5.142983 6.307201 4.212175 2.845599 21 C 6.204990 6.533527 7.703091 5.607788 4.244077 22 C 6.602657 7.179856 8.374305 6.451492 5.081375 23 C 5.852472 6.647859 7.834117 6.163321 4.860547 24 C 4.478842 5.327395 6.502834 4.967484 3.748485 25 H 4.944531 4.904665 5.997722 3.771669 2.515023 26 H 7.671132 8.256247 9.450365 7.507926 6.134665 27 H 6.513923 7.436412 8.602325 7.076758 5.818563 28 H 4.173032 5.232687 6.349105 5.150485 4.109905 29 N 7.281643 7.422789 8.545311 6.338251 5.044343 30 H 7.287480 7.245743 8.309359 6.054382 4.860282 31 H 8.195892 8.388587 9.520194 7.322329 6.018291 11 12 13 14 15 11 C 0.000000 12 H 4.430040 0.000000 13 H 4.693946 2.467730 0.000000 14 H 5.459505 2.500409 1.752990 0.000000 15 H 3.304845 4.395004 4.784015 6.113335 0.000000 16 H 2.108723 3.495622 3.845504 3.964122 4.675905 17 C 1.500520 5.719715 5.873235 6.463040 4.642537 18 H 4.187809 3.048401 1.765174 1.758886 5.471137 19 H 4.907794 2.316581 3.585705 2.494236 6.166491 20 C 2.490946 5.942847 6.099625 6.339285 5.792960 21 C 3.801800 7.293838 7.383506 7.532451 7.065763 22 C 4.307150 8.283134 8.319476 8.667856 7.347068 23 C 3.800121 8.117477 8.147696 8.750344 6.473610 24 C 2.550299 6.961868 7.037878 7.776276 5.094743 25 H 2.704107 5.272074 5.499942 5.502290 5.913781 26 H 5.384370 9.309891 9.317944 9.606569 8.398840 27 H 4.668116 9.059179 9.055907 9.748747 7.021581 28 H 2.784815 7.156728 7.223103 8.152781 4.606162 29 N 4.891163 7.796674 7.890321 7.755713 8.194537 30 H 4.973963 7.315305 7.458563 7.132291 8.244140 31 H 5.793604 8.781688 8.847311 8.691901 9.087771 16 17 18 19 20 16 H 0.000000 17 C 2.683596 0.000000 18 H 2.777256 5.020293 0.000000 19 H 3.106179 5.736490 2.962894 0.000000 20 C 2.504213 1.390828 4.893559 5.403724 0.000000 21 C 3.822489 2.447713 6.054710 6.541171 1.399721 22 C 4.887845 2.807699 7.124850 7.768901 2.392789 23 C 4.963420 2.399435 7.200964 7.993010 2.726579 24 C 4.076657 1.397961 6.287963 7.120851 2.388680 25 H 1.811600 2.155513 4.159921 4.452174 1.076013 26 H 5.879105 3.884789 8.055250 8.674543 3.378021 27 H 5.998919 3.371102 8.183867 9.038130 3.803670 28 H 4.661523 2.147189 6.715983 7.631821 3.364745 29 N 4.371876 3.691875 6.372631 6.647338 2.403380 30 H 4.031312 4.003619 5.866536 5.947676 2.617057 31 H 5.361057 4.507114 7.304193 7.576518 3.306311 21 22 23 24 25 21 C 0.000000 22 C 1.386922 0.000000 23 C 2.386814 1.378573 0.000000 24 C 2.798757 2.418275 1.380493 0.000000 25 H 2.107891 3.345425 3.801631 3.379448 0.000000 26 H 2.143702 1.077222 2.135122 3.387982 4.239345 27 H 3.357128 2.118111 1.077091 2.121673 4.878639 28 H 3.863711 3.373532 2.122328 1.065292 4.280518 29 N 1.375270 2.411839 3.657729 4.173740 2.571169 30 H 2.070566 3.309830 4.454473 4.752117 2.357524 31 H 2.068374 2.636353 4.002170 4.773797 3.558767 26 27 28 29 30 26 H 0.000000 27 H 2.439017 0.000000 28 H 4.251767 2.430657 0.000000 29 N 2.664552 4.525403 5.238837 0.000000 30 H 3.650003 5.391853 5.806413 0.988978 0.000000 31 H 2.470907 4.703546 5.822073 0.989352 1.690048 31 31 H 0.000000 Stoichiometry C12H13N3O3 Framework group C1[X(C12H13N3O3)] Deg. of freedom 87 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 -2.899743 1.513941 -0.132415 2 6 0 -3.160502 2.034259 1.271878 3 8 0 -2.184646 2.424656 -0.909481 4 8 0 -0.019509 -3.106553 -0.019287 5 6 0 -0.526799 -2.026836 -0.042517 6 7 0 -1.914726 -1.978937 -0.089453 7 6 0 -2.756758 -0.907364 -0.123448 8 8 0 -3.947743 -1.016352 -0.133638 9 7 0 -2.096931 0.291120 -0.120305 10 6 0 -0.724450 0.352282 -0.067565 11 6 0 0.116775 -0.690860 -0.029204 12 1 0 -3.824862 1.245246 -0.612508 13 1 0 -3.697845 1.295335 1.851442 14 1 0 -3.766845 2.933424 1.231057 15 1 0 -2.368216 -2.868652 -0.092805 16 1 0 -0.372203 1.359800 -0.078284 17 6 0 1.598573 -0.459162 0.017162 18 1 0 -2.229830 2.272430 1.773601 19 1 0 -2.681673 3.223283 -0.995959 20 6 0 2.078271 0.844271 -0.056030 21 6 0 3.443946 1.148557 -0.016562 22 6 0 4.347976 0.103542 0.102709 23 6 0 3.878318 -1.190492 0.175923 24 6 0 2.532013 -1.493102 0.135280 25 1 0 1.409069 1.681210 -0.153526 26 1 0 5.406609 0.299974 0.136141 27 1 0 4.589398 -1.994312 0.267377 28 1 0 2.214835 -2.508353 0.194523 29 7 0 3.859693 2.457095 -0.095633 30 1 0 3.213620 3.197278 -0.208757 31 1 0 4.821157 2.690166 -0.086589 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6904951 0.2695611 0.2006886 Standard basis: 6-31G(d) (6D, 7F) There are 296 symmetry adapted cartesian basis functions of A symmetry. There are 296 symmetry adapted basis functions of A symmetry. 296 basis functions, 556 primitive gaussians, 296 cartesian basis functions 65 alpha electrons 65 beta electrons nuclear repulsion energy 1297.6515283957 Hartrees. NAtoms= 31 NActive= 31 NUniq= 31 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= 296 RedAO= T EigKep= 3.64D-04 NBF= 296 NBsUse= 296 1.00D-06 EigRej= -1.00D+00 NBFU= 296 Initial guess from the checkpoint file: "gau.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999965 0.000887 -0.000081 0.008265 Ang= 0.95 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -849.958418956 A.U. after 13 cycles NFock= 13 Conv=0.84D-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 -0.002100120 0.002051800 -0.001752545 2 6 0.000016981 -0.000371040 -0.000326578 3 8 -0.001269656 -0.000996011 0.000002805 4 8 -0.009384902 -0.001985896 -0.000239118 5 6 0.002007369 -0.004668065 0.001136484 6 7 0.004725019 0.002634589 -0.000918505 7 6 -0.007967166 0.000716711 0.000935364 8 8 0.004106109 0.000545261 -0.000278934 9 7 0.000657049 -0.001144133 0.000793909 10 6 0.004749851 -0.001765430 0.001766924 11 6 0.001006356 0.002696120 -0.000419035 12 1 0.001627813 -0.000143511 0.000360163 13 1 0.000121375 0.000851123 0.000045604 14 1 0.000578288 -0.000576855 0.000183945 15 1 -0.000993468 -0.000048876 -0.000104450 16 1 0.000669781 0.003443211 -0.000314202 17 6 -0.001392276 0.002093899 -0.000979384 18 1 -0.000680231 -0.000161174 0.000026290 19 1 0.002320929 -0.002435871 0.000617473 20 6 -0.005432236 -0.009719699 0.001629450 21 6 0.011309114 0.002672197 -0.000022529 22 6 -0.005857534 -0.000514191 -0.000378984 23 6 -0.004783175 0.001001812 -0.000688645 24 6 0.008174933 0.000445516 0.001077764 25 1 -0.003458042 0.000653981 -0.001305610 26 1 0.000722138 -0.000045405 0.000031960 27 1 0.000853127 -0.000101361 0.000122754 28 1 0.001309812 0.003414206 -0.000971489 29 7 -0.001743299 0.002746304 0.000759978 30 1 0.002188231 -0.000751316 -0.000203534 31 1 -0.002082170 -0.000537896 -0.000587327 ------------------------------------------------------------------- Cartesian Forces: Max 0.011309114 RMS 0.002864001 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023671756 RMS 0.003896591 Search for a local minimum. Step number 4 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 4 DE= -1.06D-03 DEPred=-3.88D-03 R= 2.74D-01 Trust test= 2.74D-01 RLast= 1.87D-01 DXMaxT set to 8.49D-01 ITU= 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00225 0.00230 0.00240 0.00282 0.01207 Eigenvalues --- 0.01258 0.01338 0.01370 0.01445 0.01583 Eigenvalues --- 0.01644 0.01735 0.01903 0.01949 0.01996 Eigenvalues --- 0.02024 0.02284 0.02300 0.02354 0.02386 Eigenvalues --- 0.02410 0.02457 0.02689 0.03099 0.05040 Eigenvalues --- 0.05293 0.05515 0.05633 0.08434 0.15123 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16017 0.16127 Eigenvalues --- 0.16196 0.17734 0.19239 0.20247 0.22029 Eigenvalues --- 0.23471 0.23654 0.23887 0.24776 0.24988 Eigenvalues --- 0.24996 0.24999 0.25080 0.25365 0.28353 Eigenvalues --- 0.28767 0.30731 0.31842 0.32327 0.33731 Eigenvalues --- 0.33778 0.33794 0.33917 0.35329 0.37178 Eigenvalues --- 0.38300 0.38384 0.38963 0.39428 0.39669 Eigenvalues --- 0.39984 0.41010 0.41274 0.43382 0.44007 Eigenvalues --- 0.47153 0.47675 0.48828 0.49986 0.52112 Eigenvalues --- 0.54992 0.55500 0.58529 0.64393 0.71963 Eigenvalues --- 0.89377 0.90071 RFO step: Lambda=-1.61093090D-03 EMin= 2.25483364D-03 Quartic linear search produced a step of -0.42510. Iteration 1 RMS(Cart)= 0.07067098 RMS(Int)= 0.00067754 Iteration 2 RMS(Cart)= 0.00191201 RMS(Int)= 0.00003658 Iteration 3 RMS(Cart)= 0.00000138 RMS(Int)= 0.00003658 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003658 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87261 -0.00007 0.00115 -0.00100 0.00015 2.87276 R2 2.63520 0.00264 0.00426 -0.00356 0.00069 2.63590 R3 2.76439 0.00128 -0.00269 0.00514 0.00245 2.76684 R4 2.03401 0.00115 -0.00015 0.00152 0.00137 2.03538 R5 2.04461 0.00083 0.00047 0.00030 0.00078 2.04539 R6 2.05087 0.00083 0.00000 0.00106 0.00106 2.05193 R7 2.04807 0.00063 0.00047 -0.00005 0.00042 2.04849 R8 1.78509 0.00341 -0.00081 0.00409 0.00327 1.78836 R9 2.25478 0.00452 0.00061 0.00188 0.00250 2.25727 R10 2.62586 0.00124 -0.00738 0.01220 0.00482 2.63068 R11 2.80240 -0.00776 -0.00606 -0.00403 -0.01010 2.79230 R12 2.57616 -0.00018 0.00054 -0.00135 -0.00080 2.57536 R13 1.88713 -0.00024 -0.00041 0.00036 -0.00004 1.88709 R14 2.26012 0.00402 -0.00019 0.00230 0.00211 2.26223 R15 2.58537 0.00334 -0.00116 0.00421 0.00305 2.58842 R16 2.59810 0.00015 0.00207 -0.00242 -0.00035 2.59775 R17 2.53341 0.00303 0.00013 0.00236 0.00249 2.53590 R18 2.01704 -0.00343 -0.00279 0.00001 -0.00278 2.01426 R19 2.83557 -0.00039 -0.00135 0.00148 0.00013 2.83570 R20 2.62828 0.00506 -0.00685 0.01439 0.00753 2.63582 R21 2.64176 -0.00300 0.00168 -0.00534 -0.00367 2.63810 R22 2.64509 -0.00541 0.00299 -0.00989 -0.00691 2.63818 R23 2.03337 -0.00340 -0.00322 0.00078 -0.00244 2.03093 R24 2.62090 0.00494 -0.01579 0.02848 0.01269 2.63360 R25 2.59888 -0.00133 -0.02017 0.02927 0.00910 2.60798 R26 2.60513 0.00066 0.00840 -0.01015 -0.00174 2.60339 R27 2.03565 -0.00063 -0.00152 0.00182 0.00030 2.03595 R28 2.60875 0.00280 -0.00920 0.01649 0.00730 2.61605 R29 2.03541 -0.00078 -0.00115 0.00087 -0.00027 2.03514 R30 2.01311 0.00361 0.00169 0.00239 0.00408 2.01719 R31 1.86890 0.00216 -0.00866 0.01477 0.00612 1.87501 R32 1.86960 0.00207 -0.00809 0.01367 0.00558 1.87519 A1 1.95973 -0.00133 -0.00466 0.00237 -0.00228 1.95745 A2 1.95262 -0.00158 -0.00317 0.00302 -0.00017 1.95245 A3 1.92843 0.00009 -0.00442 0.00077 -0.00363 1.92480 A4 1.84326 0.00258 0.01159 -0.00937 0.00222 1.84548 A5 1.93396 -0.00013 -0.00212 0.00137 -0.00064 1.93332 A6 1.84077 0.00055 0.00370 0.00145 0.00519 1.84596 A7 1.92439 -0.00025 -0.00085 0.00055 -0.00030 1.92409 A8 1.92270 0.00006 -0.00194 0.00411 0.00217 1.92486 A9 1.93433 -0.00038 -0.00115 -0.00042 -0.00157 1.93275 A10 1.88442 0.00018 0.00213 -0.00190 0.00023 1.88465 A11 1.90560 0.00024 0.00018 -0.00042 -0.00024 1.90535 A12 1.89137 0.00018 0.00177 -0.00202 -0.00025 1.89112 A13 1.91064 0.00053 0.00490 -0.00758 -0.00267 1.90797 A14 2.04487 0.00824 0.00885 0.00504 0.01389 2.05876 A15 2.25303 -0.01083 -0.01432 -0.00206 -0.01638 2.23665 A16 1.98528 0.00258 0.00547 -0.00298 0.00249 1.98777 A17 2.27167 -0.00388 -0.00807 0.00308 -0.00498 2.26669 A18 2.00754 0.00103 0.00499 -0.00534 -0.00035 2.00719 A19 2.00396 0.00286 0.00309 0.00223 0.00532 2.00927 A20 2.14559 -0.00035 -0.00509 0.00697 0.00186 2.14744 A21 1.97211 0.00242 0.00572 -0.00298 0.00273 1.97485 A22 2.16532 -0.00206 -0.00057 -0.00384 -0.00443 2.16088 A23 2.05734 0.00034 0.00117 -0.00182 -0.00065 2.05668 A24 2.10712 0.00058 -0.00126 0.00271 0.00145 2.10857 A25 2.11825 -0.00093 0.00020 -0.00105 -0.00083 2.11742 A26 2.20543 -0.00310 -0.00769 0.00467 -0.00302 2.20241 A27 1.95094 0.00111 0.00257 -0.00174 0.00082 1.95176 A28 2.12666 0.00199 0.00515 -0.00285 0.00229 2.12895 A29 2.01352 0.00292 0.00438 -0.00080 0.00356 2.01709 A30 2.17480 -0.02367 -0.02243 -0.01517 -0.03761 2.13719 A31 2.09485 0.02076 0.01805 0.01600 0.03405 2.12890 A32 2.07565 0.01917 0.02017 0.00920 0.02938 2.10503 A33 2.15052 -0.02042 -0.02042 -0.01117 -0.03159 2.11893 A34 2.05701 0.00126 0.00025 0.00199 0.00221 2.05922 A35 2.13976 -0.00286 -0.00396 -0.00172 -0.00570 2.13406 A36 2.11672 0.00282 0.00580 -0.00046 0.00535 2.12206 A37 2.02669 0.00004 -0.00184 0.00216 0.00033 2.02702 A38 2.06530 0.00317 0.00571 0.00015 0.00587 2.07117 A39 2.09459 0.00060 -0.00670 0.00917 0.00247 2.09706 A40 2.12329 -0.00377 0.00099 -0.00933 -0.00834 2.11496 A41 2.08263 -0.00102 -0.00185 -0.00019 -0.00202 2.08060 A42 2.10116 0.00016 0.00196 -0.00168 0.00027 2.10143 A43 2.09940 0.00087 -0.00011 0.00187 0.00175 2.10114 A44 2.13702 -0.00228 -0.00198 -0.00227 -0.00424 2.13278 A45 2.07158 0.00152 0.00045 0.00270 0.00314 2.07472 A46 2.07458 0.00076 0.00153 -0.00043 0.00110 2.07568 A47 2.08466 0.00174 0.00182 0.00205 0.00386 2.08852 A48 2.10686 -0.00199 -0.00658 0.00292 -0.00367 2.10320 A49 2.09167 0.00025 0.00476 -0.00496 -0.00020 2.09147 A50 2.11906 -0.00043 -0.00317 0.00301 -0.00012 2.11894 A51 2.11461 -0.00044 -0.00302 0.00192 -0.00106 2.11355 A52 2.04833 0.00083 0.00664 -0.00635 0.00033 2.04866 D1 -3.12094 -0.00074 -0.00517 0.00430 -0.00088 -3.12182 D2 1.08411 -0.00084 -0.00606 0.00374 -0.00233 1.08178 D3 -1.00895 -0.00085 -0.00627 0.00386 -0.00242 -1.01137 D4 -1.05183 0.00058 0.00426 -0.00398 0.00029 -1.05154 D5 -3.12996 0.00048 0.00338 -0.00455 -0.00116 -3.13112 D6 1.06017 0.00046 0.00317 -0.00443 -0.00125 1.05892 D7 0.99345 0.00034 0.00409 0.00021 0.00431 0.99775 D8 -1.08469 0.00023 0.00320 -0.00035 0.00285 -1.08183 D9 3.10544 0.00022 0.00299 -0.00023 0.00277 3.10821 D10 -1.06658 -0.00005 0.00597 -0.00266 0.00333 -1.06325 D11 3.08411 0.00096 0.00501 -0.00158 0.00342 3.08753 D12 1.09915 -0.00101 -0.00464 0.00111 -0.00355 1.09560 D13 1.62570 0.00002 0.00184 -0.00023 0.00161 1.62731 D14 -1.48315 0.00027 -0.00259 0.00537 0.00280 -1.48036 D15 -2.52043 -0.00085 0.00182 -0.00168 0.00016 -2.52027 D16 0.65390 -0.00059 -0.00261 0.00392 0.00135 0.65525 D17 -0.47161 0.00044 0.00664 -0.00373 0.00286 -0.46876 D18 2.70272 0.00069 0.00221 0.00186 0.00404 2.70677 D19 3.14117 -0.00028 -0.00090 -0.00602 -0.00685 3.13431 D20 0.00752 -0.00015 -0.00276 -0.00240 -0.00513 0.00238 D21 -0.00093 -0.00018 0.00126 -0.00405 -0.00277 -0.00370 D22 -3.13458 -0.00005 -0.00060 -0.00042 -0.00105 -3.13563 D23 3.13804 0.00020 0.00160 0.00537 0.00692 -3.13822 D24 0.00103 -0.00008 0.00117 -0.00337 -0.00208 -0.00105 D25 -0.00297 0.00008 -0.00080 0.00311 0.00233 -0.00065 D26 -3.13999 -0.00020 -0.00123 -0.00564 -0.00667 3.13652 D27 -3.11243 -0.00021 -0.00656 -0.00375 -0.01037 -3.12280 D28 0.01008 0.00025 -0.00091 0.00427 0.00334 0.01343 D29 0.02124 -0.00035 -0.00469 -0.00740 -0.01212 0.00912 D30 -3.13944 0.00012 0.00095 0.00062 0.00160 -3.13784 D31 -3.12411 -0.00000 -0.00434 0.00188 -0.00244 -3.12654 D32 -0.01547 -0.00023 0.00010 -0.00367 -0.00359 -0.01906 D33 -0.00185 0.00049 0.00137 0.01014 0.01148 0.00964 D34 3.10678 0.00026 0.00581 0.00459 0.01033 3.11712 D35 3.12111 -0.00010 0.00469 -0.00189 0.00278 3.12390 D36 -0.03935 0.00016 0.00657 0.00311 0.00972 -0.02963 D37 0.01342 0.00014 0.00009 0.00391 0.00401 0.01742 D38 3.13614 0.00040 0.00197 0.00892 0.01094 -3.13610 D39 -0.00307 -0.00009 0.00023 -0.00343 -0.00321 -0.00628 D40 3.13417 0.00006 0.00055 0.00480 0.00554 3.13971 D41 -3.12403 -0.00035 -0.00179 -0.00892 -0.01078 -3.13481 D42 0.01321 -0.00021 -0.00147 -0.00069 -0.00203 0.01118 D43 3.07470 -0.00091 0.01939 -0.02611 -0.00672 3.06797 D44 -0.07047 -0.00071 0.02096 -0.01965 0.00130 -0.06917 D45 -0.06212 -0.00115 0.01898 -0.03519 -0.01620 -0.07832 D46 3.07590 -0.00095 0.02054 -0.02873 -0.00818 3.06772 D47 3.13885 -0.00009 0.00108 -0.00037 0.00082 3.13966 D48 -0.00970 -0.00034 0.00227 -0.00538 -0.00303 -0.01273 D49 0.00063 -0.00023 -0.00040 -0.00646 -0.00686 -0.00623 D50 3.13527 -0.00049 0.00079 -0.01147 -0.01071 3.12456 D51 -3.13707 0.00000 -0.00142 -0.00021 -0.00153 -3.13860 D52 0.00391 -0.00001 -0.00131 -0.00036 -0.00159 0.00233 D53 0.00099 0.00024 0.00013 0.00621 0.00634 0.00733 D54 -3.14121 0.00022 0.00024 0.00606 0.00628 -3.13493 D55 -0.00201 0.00007 0.00033 0.00243 0.00278 0.00077 D56 3.13940 0.00005 0.00019 0.00221 0.00240 -3.14139 D57 -3.13698 0.00030 -0.00082 0.00721 0.00641 -3.13057 D58 0.00442 0.00028 -0.00096 0.00698 0.00603 0.01046 D59 0.00174 0.00009 0.00001 0.00185 0.00185 0.00359 D60 3.14147 -0.00003 -0.00008 -0.00066 -0.00075 3.14073 D61 -3.13967 0.00011 0.00015 0.00208 0.00223 -3.13744 D62 0.00007 -0.00001 0.00006 -0.00043 -0.00037 -0.00029 D63 -0.03331 -0.00042 0.00922 -0.01117 -0.00194 -0.03526 D64 -3.12120 0.00040 -0.00644 0.02109 0.01466 -3.10654 D65 3.10808 -0.00044 0.00908 -0.01140 -0.00233 3.10576 D66 0.02020 0.00038 -0.00658 0.02086 0.01427 0.03447 D67 -0.00016 -0.00008 -0.00027 -0.00197 -0.00226 -0.00242 D68 3.14051 -0.00010 -0.00005 -0.00301 -0.00305 3.13746 D69 -3.13990 0.00004 -0.00018 0.00054 0.00034 -3.13956 D70 0.00077 0.00001 0.00004 -0.00050 -0.00045 0.00032 D71 -0.00124 -0.00008 0.00020 -0.00217 -0.00194 -0.00319 D72 3.14095 -0.00007 0.00010 -0.00203 -0.00189 3.13907 D73 3.14127 -0.00006 -0.00002 -0.00113 -0.00115 3.14012 D74 0.00028 -0.00005 -0.00013 -0.00099 -0.00109 -0.00081 Item Value Threshold Converged? Maximum Force 0.023672 0.000450 NO RMS Force 0.003897 0.000300 NO Maximum Displacement 0.271612 0.001800 NO RMS Displacement 0.071814 0.001200 NO Predicted change in Energy=-1.857867D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 6.859456 -5.053595 1.995134 2 6 0 7.023845 -5.017049 3.505979 3 8 0 6.547517 -6.331347 1.530733 4 8 0 2.856108 -1.732062 0.368648 5 6 0 3.645486 -2.549520 0.736710 6 7 0 4.987289 -2.182792 0.791557 7 6 0 6.075884 -2.906898 1.176154 8 8 0 7.185553 -2.458072 1.193093 9 7 0 5.766800 -4.189484 1.544409 10 6 0 4.469291 -4.643405 1.532249 11 6 0 3.387687 -3.941321 1.160741 12 1 0 7.746919 -4.678331 1.513805 13 1 0 7.245240 -4.009729 3.834335 14 1 0 7.846126 -5.657337 3.810805 15 1 0 5.179762 -1.243210 0.513438 16 1 0 4.401503 -5.658390 1.850610 17 6 0 2.009402 -4.534302 1.182343 18 1 0 6.121952 -5.361891 3.998685 19 1 0 7.249120 -6.925721 1.754495 20 6 0 1.819242 -5.877788 1.505435 21 6 0 0.552896 -6.464547 1.538282 22 6 0 -0.556769 -5.677356 1.236280 23 6 0 -0.372081 -4.351282 0.911706 24 6 0 0.882999 -3.768170 0.877169 25 1 0 2.646675 -6.524176 1.734714 26 1 0 -1.546937 -6.101682 1.252371 27 1 0 -1.233016 -3.748934 0.675523 28 1 0 0.982678 -2.737368 0.618396 29 7 0 0.415215 -7.798553 1.864025 30 1 0 1.205039 -8.369503 2.050256 31 1 0 -0.474882 -8.237184 1.862918 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.520201 0.000000 3 O 1.394856 2.419889 0.000000 4 O 5.450214 6.164740 6.010854 0.000000 5 C 4.264226 5.017057 4.832646 1.194498 0.000000 6 N 3.632508 4.421387 4.493462 2.218996 1.392096 7 C 2.427554 3.283208 3.474912 3.521259 2.495529 8 O 2.736119 3.453109 3.939968 4.466642 3.570535 9 N 1.464151 2.472405 2.279755 3.986661 2.800327 10 C 2.468888 3.249765 2.677345 3.525939 2.386607 11 C 3.739859 4.458585 3.979152 2.406410 1.477624 12 H 1.077076 2.146235 2.042379 5.823394 4.685879 13 H 2.149685 1.082372 3.344146 6.038479 4.968472 14 H 2.152831 1.085833 2.709133 7.221946 6.062504 15 H 4.419935 5.157306 5.366077 2.378931 2.027387 16 H 2.535389 3.166740 2.271688 4.472193 3.387832 17 C 4.945029 5.547699 4.893387 3.038348 2.610502 18 H 2.157121 1.084014 2.685468 6.084288 4.968178 19 H 1.927331 2.600284 0.946359 6.942134 5.759618 20 C 5.130580 5.641892 4.750047 4.422038 3.873432 21 C 6.478595 6.916666 5.996106 5.391590 5.053124 22 C 7.480998 7.940608 7.140399 5.288275 5.262307 23 C 7.345895 7.865953 7.223897 4.192425 4.406565 24 C 6.214515 6.795611 6.251702 2.880536 3.022610 25 H 4.469670 4.956655 3.910928 4.987419 4.218000 26 H 8.503977 8.928241 8.102495 6.265888 6.312292 27 H 8.302506 8.820167 8.242387 4.569779 5.024154 28 H 6.465047 7.073245 6.687038 2.140736 2.672047 29 N 7.005728 7.355731 6.314184 6.707937 6.265608 30 H 6.555205 6.871432 5.741608 7.043398 6.446192 31 H 7.996576 8.324652 7.284000 7.459554 7.113037 6 7 8 9 10 6 N 0.000000 7 C 1.362822 0.000000 8 O 2.251527 1.197120 0.000000 9 N 2.280622 1.369734 2.265849 0.000000 10 C 2.621367 2.392363 3.502683 1.374671 0.000000 11 C 2.405712 2.880395 4.077360 2.422595 1.341942 12 H 3.790107 2.458523 2.312474 2.039799 3.277866 13 H 4.206488 3.106373 3.063880 2.731640 3.661562 14 H 5.418604 4.200007 4.186177 3.408041 4.197963 15 H 0.998604 2.002520 2.441519 3.176168 3.619955 16 H 3.680288 3.290767 4.292470 2.028664 1.065900 17 C 3.814462 4.380041 5.577041 3.790518 2.487045 18 H 4.656157 3.741095 4.175495 2.743017 3.054639 19 H 5.342144 4.226334 4.503233 3.119039 3.603583 20 C 4.919262 5.201309 6.370974 4.293612 2.923556 21 C 6.209256 6.579620 7.756490 5.688650 4.319114 22 C 6.568587 7.188264 8.385058 6.503555 5.139838 23 C 5.782701 6.613050 7.796233 6.173520 4.889712 24 C 4.400676 5.272308 6.445025 4.947143 3.749220 25 H 5.021517 5.015592 6.117840 3.901561 2.626826 26 H 7.633228 8.265583 9.462335 7.565219 6.196766 27 H 6.415486 7.374258 8.532673 7.067281 5.835269 28 H 4.046535 5.126460 6.235699 5.084679 4.077325 29 N 7.320575 7.512965 8.649183 6.462739 5.147870 30 H 7.359696 7.370837 8.452591 6.207906 4.980710 31 H 8.224280 8.473260 9.619203 7.446067 6.121228 11 12 13 14 15 11 C 0.000000 12 H 4.435171 0.000000 13 H 4.693985 2.466490 0.000000 14 H 5.463079 2.498901 1.753919 0.000000 15 H 3.303080 4.403531 4.790426 6.121000 0.000000 16 H 2.109993 3.502251 3.839282 3.963305 4.678411 17 C 1.500587 5.748888 5.892557 6.499028 4.618431 18 H 4.189051 3.046703 1.765539 1.759364 5.477061 19 H 4.916285 2.314411 3.581726 2.488700 6.173605 20 C 2.515698 6.047820 6.193131 6.456521 5.810032 21 C 3.813823 7.412499 7.489022 7.681611 7.051280 22 C 4.310250 8.368172 8.390602 8.788471 7.286422 23 C 3.790242 8.147861 8.165904 8.811894 6.375083 24 C 2.526629 6.953207 7.020063 7.788472 4.996989 25 H 2.747669 5.428483 5.646029 5.665320 5.983030 26 H 5.387585 9.405851 9.399212 9.745392 8.330622 27 H 4.650090 9.066737 9.051349 9.792998 6.886846 28 H 2.743667 7.093945 7.154079 8.113237 4.456348 29 N 4.920207 7.975734 8.055219 7.974534 8.215688 30 H 5.016372 7.530520 7.659934 7.386434 8.303270 31 H 5.819530 8.965786 9.019875 8.926872 9.094601 16 17 18 19 20 16 H 0.000000 17 C 2.726225 0.000000 18 H 2.768047 5.052697 0.000000 19 H 3.118379 5.787995 2.958456 0.000000 20 C 2.614451 1.394813 4.999576 5.535682 0.000000 21 C 3.944517 2.444166 6.187392 6.715568 1.396065 22 C 4.996221 2.809754 7.234343 7.922049 2.399593 23 C 5.037576 2.403789 7.261076 8.088308 2.735805 24 C 4.111008 1.396020 6.303208 7.160120 2.392019 25 H 1.960214 2.161210 4.307438 4.619970 1.074724 26 H 5.994860 3.887047 8.179327 8.848830 3.383095 27 H 6.064211 3.374455 8.230467 9.121556 3.812748 28 H 4.662520 2.145034 6.687796 7.622422 3.368815 29 N 4.524486 3.696141 6.562084 6.890290 2.406080 30 H 4.196114 4.013607 6.084254 6.221165 2.623494 31 H 5.516291 4.510675 7.506466 7.835298 3.310219 21 22 23 24 25 21 C 0.000000 22 C 1.393639 0.000000 23 C 2.390411 1.377654 0.000000 24 C 2.795798 2.418033 1.384355 0.000000 25 H 2.103819 3.350761 3.809422 3.382529 0.000000 26 H 2.150050 1.077379 2.135472 3.389786 4.242351 27 H 3.362794 2.119096 1.076947 2.125689 4.886293 28 H 3.863000 3.375679 2.127468 1.067452 4.284270 29 N 1.380086 2.416256 3.662024 4.175727 2.572970 30 H 2.077563 3.318762 4.464270 4.759423 2.362862 31 H 2.074599 2.636684 4.001951 4.773639 3.562998 26 27 28 29 30 26 H 0.000000 27 H 2.442688 0.000000 28 H 4.256699 2.436356 0.000000 29 N 2.665245 4.530851 5.243015 0.000000 30 H 3.654177 5.402191 5.815550 0.992214 0.000000 31 H 2.466260 4.704154 5.824199 0.992305 1.695505 31 31 H 0.000000 Stoichiometry C12H13N3O3 Framework group C1[X(C12H13N3O3)] Deg. of freedom 87 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 -2.978533 1.469983 -0.128229 2 6 0 -3.252673 1.980573 1.277173 3 8 0 -2.302881 2.409653 -0.906779 4 8 0 0.089495 -3.033481 -0.024060 5 6 0 -0.475130 -1.981167 -0.049754 6 7 0 -1.866530 -1.987956 -0.093249 7 6 0 -2.744844 -0.946286 -0.121062 8 8 0 -3.932629 -1.094374 -0.139274 9 7 0 -2.129274 0.277332 -0.119155 10 6 0 -0.760006 0.388298 -0.069023 11 6 0 0.116586 -0.627256 -0.036717 12 1 0 -3.898002 1.170903 -0.602803 13 1 0 -3.759108 1.221471 1.859254 14 1 0 -3.892050 2.857458 1.241107 15 1 0 -2.284273 -2.894976 -0.097248 16 1 0 -0.444620 1.406470 -0.069486 17 6 0 1.598434 -0.396603 0.015124 18 1 0 -2.328316 2.252339 1.773956 19 1 0 -2.832954 3.189579 -0.986367 20 6 0 2.119300 0.894984 -0.062362 21 6 0 3.491150 1.149569 -0.015328 22 6 0 4.366939 0.073068 0.112615 23 6 0 3.856112 -1.204374 0.184233 24 6 0 2.496184 -1.458794 0.136235 25 1 0 1.481931 1.753330 -0.172072 26 1 0 5.431017 0.237432 0.150906 27 1 0 4.537982 -2.032537 0.279172 28 1 0 2.141715 -2.464094 0.192598 29 7 0 3.958868 2.445503 -0.095524 30 1 0 3.340393 3.211833 -0.216835 31 1 0 4.931866 2.640284 -0.093205 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7032943 0.2642968 0.1988279 Standard basis: 6-31G(d) (6D, 7F) There are 296 symmetry adapted cartesian basis functions of A symmetry. There are 296 symmetry adapted basis functions of A symmetry. 296 basis functions, 556 primitive gaussians, 296 cartesian basis functions 65 alpha electrons 65 beta electrons nuclear repulsion energy 1296.0915644499 Hartrees. NAtoms= 31 NActive= 31 NUniq= 31 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= 296 RedAO= T EigKep= 3.72D-04 NBF= 296 NBsUse= 296 1.00D-06 EigRej= -1.00D+00 NBFU= 296 Initial guess from the checkpoint file: "gau.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999989 -0.001022 0.000276 -0.004464 Ang= -0.53 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -849.960247899 A.U. after 13 cycles NFock= 13 Conv=0.69D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001481391 0.001480699 -0.001317293 2 6 -0.000400155 -0.000027717 0.000104777 3 8 -0.000114245 -0.001530199 0.000272373 4 8 -0.000439747 0.000906963 -0.000647062 5 6 0.002949168 -0.002624079 0.001220839 6 7 0.000025732 0.003754420 -0.001381489 7 6 -0.004471387 -0.001231702 -0.000952548 8 8 0.001583054 0.000958203 0.000499042 9 7 0.001314300 0.000114191 0.000750684 10 6 0.000254530 -0.001790821 0.001753220 11 6 0.000179796 0.000316017 0.000439371 12 1 0.000507294 0.000217481 -0.000015877 13 1 0.000088280 0.000576685 0.000043538 14 1 0.000313820 -0.000308591 -0.000164047 15 1 -0.000286546 -0.000088808 -0.000010020 16 1 -0.001598649 -0.000145513 -0.000089364 17 6 -0.001084714 0.001796356 -0.001741845 18 1 -0.000480843 -0.000131800 0.000131332 19 1 0.000800826 -0.001226675 0.000070741 20 6 -0.002954050 -0.005027285 0.000790728 21 6 0.004881472 -0.000324709 -0.000002388 22 6 -0.001503378 -0.001742271 0.000253437 23 6 -0.001958168 0.000194570 -0.000254304 24 6 0.002561010 0.000694416 0.001130689 25 1 0.000715486 0.001141039 -0.000568807 26 1 0.001014224 -0.000238760 0.000145990 27 1 0.000786623 -0.000118815 0.000143825 28 1 -0.000479720 -0.000654693 0.000119979 29 7 -0.000998179 0.003087720 0.000979261 30 1 -0.000505588 0.001054584 -0.000963100 31 1 0.000781143 0.000919095 -0.000741682 ------------------------------------------------------------------- Cartesian Forces: Max 0.005027285 RMS 0.001422687 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004991558 RMS 0.001013755 Search for a local minimum. Step number 5 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 4 5 DE= -1.83D-03 DEPred=-1.86D-03 R= 9.84D-01 TightC=F SS= 1.41D+00 RLast= 9.18D-02 DXNew= 1.4270D+00 2.7546D-01 Trust test= 9.84D-01 RLast= 9.18D-02 DXMaxT set to 8.49D-01 ITU= 1 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00218 0.00230 0.00245 0.00282 0.01240 Eigenvalues --- 0.01258 0.01338 0.01398 0.01455 0.01588 Eigenvalues --- 0.01643 0.01738 0.01908 0.01950 0.01993 Eigenvalues --- 0.02025 0.02282 0.02299 0.02357 0.02386 Eigenvalues --- 0.02404 0.02454 0.02688 0.03100 0.05070 Eigenvalues --- 0.05319 0.05525 0.05622 0.08493 0.15407 Eigenvalues --- 0.15995 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16029 0.16078 Eigenvalues --- 0.16239 0.18101 0.20172 0.21338 0.22017 Eigenvalues --- 0.23381 0.23603 0.23699 0.24577 0.24949 Eigenvalues --- 0.24990 0.24998 0.25020 0.25720 0.28090 Eigenvalues --- 0.28768 0.30054 0.31865 0.33715 0.33768 Eigenvalues --- 0.33779 0.33871 0.33947 0.35937 0.37178 Eigenvalues --- 0.38369 0.38481 0.38860 0.39312 0.39430 Eigenvalues --- 0.39878 0.40864 0.41807 0.43821 0.45195 Eigenvalues --- 0.47179 0.48012 0.48841 0.51281 0.53107 Eigenvalues --- 0.55090 0.56303 0.58344 0.66040 0.71312 Eigenvalues --- 0.88797 0.89479 RFO step: Lambda=-1.61112598D-03 EMin= 2.17986807D-03 Quartic linear search produced a step of -0.04621. Iteration 1 RMS(Cart)= 0.16162356 RMS(Int)= 0.01066902 Iteration 2 RMS(Cart)= 0.04158794 RMS(Int)= 0.00127441 Iteration 3 RMS(Cart)= 0.00072744 RMS(Int)= 0.00121814 Iteration 4 RMS(Cart)= 0.00000140 RMS(Int)= 0.00121814 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00121814 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87276 0.00007 -0.00001 -0.00076 -0.00076 2.87200 R2 2.63590 0.00226 -0.00003 0.00235 0.00232 2.63822 R3 2.76684 -0.00028 -0.00011 0.00266 0.00255 2.76939 R4 2.03538 0.00050 -0.00006 0.00128 0.00122 2.03660 R5 2.04539 0.00057 -0.00004 0.00109 0.00105 2.04644 R6 2.05193 0.00037 -0.00005 0.00103 0.00098 2.05291 R7 2.04849 0.00050 -0.00002 0.00083 0.00081 2.04930 R8 1.78836 0.00138 -0.00015 0.00297 0.00282 1.79118 R9 2.25727 0.00111 -0.00012 0.00077 0.00066 2.25793 R10 2.63068 -0.00161 -0.00022 0.00485 0.00463 2.63531 R11 2.79230 0.00001 0.00047 -0.00296 -0.00250 2.78981 R12 2.57536 -0.00017 0.00004 -0.00149 -0.00145 2.57391 R13 1.88709 -0.00014 0.00000 0.00006 0.00007 1.88715 R14 2.26223 0.00183 -0.00010 0.00170 0.00160 2.26383 R15 2.58842 0.00174 -0.00014 0.00476 0.00463 2.59305 R16 2.59775 -0.00019 0.00002 -0.00197 -0.00195 2.59580 R17 2.53590 -0.00087 -0.00011 -0.00026 -0.00038 2.53552 R18 2.01426 0.00021 0.00013 0.00081 0.00094 2.01520 R19 2.83570 -0.00147 -0.00001 -0.00529 -0.00530 2.83040 R20 2.63582 0.00044 -0.00035 0.00853 0.00818 2.64400 R21 2.63810 -0.00122 0.00017 -0.00792 -0.00776 2.63034 R22 2.63818 -0.00463 0.00032 -0.01453 -0.01421 2.62397 R23 2.03093 -0.00026 0.00011 0.00031 0.00042 2.03136 R24 2.63360 -0.00051 -0.00059 0.01553 0.01495 2.64854 R25 2.60798 -0.00499 -0.00042 -0.00659 -0.00701 2.60098 R26 2.60339 0.00043 0.00008 -0.00550 -0.00542 2.59797 R27 2.03595 -0.00084 -0.00001 -0.00065 -0.00067 2.03529 R28 2.61605 0.00117 -0.00034 0.01099 0.01065 2.62670 R29 2.03514 -0.00073 0.00001 -0.00081 -0.00079 2.03434 R30 2.01719 -0.00071 -0.00019 0.00014 -0.00005 2.01714 R31 1.87501 -0.00119 -0.00028 0.00106 0.00078 1.87579 R32 1.87519 -0.00111 -0.00026 0.00075 0.00049 1.87568 A1 1.95745 -0.00083 0.00011 -0.00181 -0.00170 1.95576 A2 1.95245 -0.00135 0.00001 -0.00360 -0.00360 1.94886 A3 1.92480 0.00041 0.00017 -0.00035 -0.00019 1.92462 A4 1.84548 0.00186 -0.00010 0.00494 0.00483 1.85032 A5 1.93332 -0.00009 0.00003 0.00130 0.00133 1.93466 A6 1.84596 0.00008 -0.00024 -0.00021 -0.00046 1.84550 A7 1.92409 -0.00011 0.00001 -0.00008 -0.00006 1.92403 A8 1.92486 -0.00036 -0.00010 0.00009 -0.00001 1.92485 A9 1.93275 -0.00006 0.00007 -0.00015 -0.00008 1.93268 A10 1.88465 0.00023 -0.00001 -0.00012 -0.00013 1.88451 A11 1.90535 0.00010 0.00001 0.00041 0.00043 1.90578 A12 1.89112 0.00021 0.00001 -0.00014 -0.00013 1.89098 A13 1.90797 0.00088 0.00012 0.00145 0.00157 1.90954 A14 2.05876 -0.00100 -0.00064 -0.00083 -0.00149 2.05727 A15 2.23665 -0.00021 0.00076 -0.00010 0.00064 2.23729 A16 1.98777 0.00121 -0.00011 0.00097 0.00084 1.98861 A17 2.26669 -0.00255 0.00023 -0.00592 -0.00568 2.26101 A18 2.00719 0.00102 0.00002 -0.00019 -0.00018 2.00701 A19 2.00927 0.00153 -0.00025 0.00607 0.00582 2.01509 A20 2.14744 -0.00115 -0.00009 -0.00052 -0.00063 2.14681 A21 1.97485 0.00203 -0.00013 0.00462 0.00449 1.97934 A22 2.16088 -0.00088 0.00020 -0.00415 -0.00397 2.15691 A23 2.05668 0.00063 0.00003 0.00035 0.00036 2.05705 A24 2.10857 -0.00014 -0.00007 0.00061 0.00051 2.10909 A25 2.11742 -0.00050 0.00004 -0.00130 -0.00127 2.11615 A26 2.20241 -0.00163 0.00014 -0.00262 -0.00248 2.19993 A27 1.95176 0.00242 -0.00004 0.00905 0.00901 1.96077 A28 2.12895 -0.00078 -0.00011 -0.00641 -0.00652 2.12243 A29 2.01709 0.00145 -0.00016 0.00422 0.00405 2.02113 A30 2.13719 0.00118 0.00174 -0.00334 -0.00160 2.13560 A31 2.12890 -0.00263 -0.00157 -0.00088 -0.00245 2.12645 A32 2.10503 -0.00297 -0.00136 -0.00587 -0.00724 2.09779 A33 2.11893 0.00200 0.00146 0.00114 0.00258 2.12151 A34 2.05922 0.00097 -0.00010 0.00477 0.00465 2.06387 A35 2.13406 -0.00081 0.00026 -0.00464 -0.00437 2.12968 A36 2.12206 -0.00102 -0.00025 -0.00552 -0.00577 2.11629 A37 2.02702 0.00182 -0.00002 0.01010 0.01008 2.03710 A38 2.07117 0.00174 -0.00027 0.00473 0.00447 2.07564 A39 2.09706 0.00066 -0.00011 0.00700 0.00688 2.10394 A40 2.11496 -0.00240 0.00039 -0.01173 -0.01135 2.10361 A41 2.08060 -0.00046 0.00009 -0.00212 -0.00202 2.07858 A42 2.10143 -0.00042 -0.00001 -0.00328 -0.00330 2.09814 A43 2.10114 0.00088 -0.00008 0.00540 0.00532 2.10646 A44 2.13278 -0.00084 0.00020 -0.00246 -0.00226 2.13052 A45 2.07472 0.00078 -0.00015 0.00388 0.00373 2.07846 A46 2.07568 0.00006 -0.00005 -0.00142 -0.00147 2.07421 A47 2.08852 -0.00061 -0.00018 -0.00028 -0.00046 2.08806 A48 2.10320 0.00073 0.00017 0.00389 0.00406 2.10726 A49 2.09147 -0.00012 0.00001 -0.00361 -0.00360 2.08786 A50 2.11894 -0.00045 0.00001 -0.00530 -0.01388 2.10506 A51 2.11355 -0.00043 0.00005 -0.00581 -0.01435 2.09920 A52 2.04866 0.00082 -0.00002 -0.00357 -0.01260 2.03605 D1 -3.12182 -0.00045 0.00004 -0.00329 -0.00326 -3.12508 D2 1.08178 -0.00044 0.00011 -0.00315 -0.00304 1.07873 D3 -1.01137 -0.00043 0.00011 -0.00292 -0.00281 -1.01418 D4 -1.05154 0.00043 -0.00001 -0.00069 -0.00070 -1.05224 D5 -3.13112 0.00044 0.00005 -0.00054 -0.00048 -3.13161 D6 1.05892 0.00045 0.00006 -0.00032 -0.00026 1.05866 D7 0.99775 -0.00004 -0.00020 -0.00343 -0.00362 0.99413 D8 -1.08183 -0.00003 -0.00013 -0.00328 -0.00341 -1.08524 D9 3.10821 -0.00002 -0.00013 -0.00306 -0.00318 3.10503 D10 -1.06325 -0.00029 -0.00015 -0.00307 -0.00322 -1.06647 D11 3.08753 0.00064 -0.00016 -0.00082 -0.00098 3.08655 D12 1.09560 -0.00043 0.00016 -0.00388 -0.00372 1.09188 D13 1.62731 0.00000 -0.00007 -0.00875 -0.00882 1.61848 D14 -1.48036 0.00017 -0.00013 0.00246 0.00233 -1.47802 D15 -2.52027 -0.00060 -0.00001 -0.00986 -0.00987 -2.53014 D16 0.65525 -0.00043 -0.00006 0.00135 0.00128 0.65653 D17 -0.46876 0.00020 -0.00013 -0.00617 -0.00631 -0.47506 D18 2.70677 0.00038 -0.00019 0.00503 0.00485 2.71161 D19 3.13431 0.00015 0.00032 0.00293 0.00325 3.13756 D20 0.00238 0.00021 0.00024 0.00765 0.00789 0.01027 D21 -0.00370 -0.00007 0.00013 -0.00569 -0.00555 -0.00925 D22 -3.13563 -0.00001 0.00005 -0.00097 -0.00092 -3.13654 D23 -3.13822 -0.00012 -0.00032 -0.00378 -0.00409 3.14088 D24 -0.00105 -0.00006 0.00010 -0.00390 -0.00381 -0.00486 D25 -0.00065 0.00012 -0.00011 0.00590 0.00581 0.00516 D26 3.13652 0.00018 0.00031 0.00578 0.00609 -3.14058 D27 -3.12280 0.00032 0.00048 0.01356 0.01405 -3.10875 D28 0.01343 -0.00000 -0.00015 0.00324 0.00308 0.01651 D29 0.00912 0.00025 0.00056 0.00880 0.00937 0.01849 D30 -3.13784 -0.00006 -0.00007 -0.00152 -0.00160 -3.13944 D31 -3.12654 0.00018 0.00011 0.01006 0.01016 -3.11638 D32 -0.01906 0.00001 0.00017 -0.00116 -0.00100 -0.02006 D33 0.00964 -0.00014 -0.00053 -0.00034 -0.00087 0.00877 D34 3.11712 -0.00031 -0.00048 -0.01157 -0.01203 3.10508 D35 3.12390 -0.00015 -0.00013 -0.00914 -0.00927 3.11463 D36 -0.02963 -0.00017 -0.00045 -0.00802 -0.00847 -0.03809 D37 0.01742 0.00001 -0.00019 0.00243 0.00223 0.01966 D38 -3.13610 -0.00001 -0.00051 0.00354 0.00304 -3.13307 D39 -0.00628 -0.00010 0.00015 -0.00490 -0.00475 -0.01103 D40 3.13971 -0.00017 -0.00026 -0.00477 -0.00503 3.13468 D41 -3.13481 -0.00010 0.00050 -0.00623 -0.00573 -3.14054 D42 0.01118 -0.00017 0.00009 -0.00609 -0.00600 0.00518 D43 3.06797 -0.00087 0.00031 -0.23968 -0.23938 2.82860 D44 -0.06917 -0.00113 -0.00006 -0.25049 -0.25053 -0.31970 D45 -0.07832 -0.00080 0.00075 -0.23980 -0.23907 -0.31739 D46 3.06772 -0.00105 0.00038 -0.25061 -0.25022 2.81750 D47 3.13966 -0.00021 -0.00004 -0.01016 -0.01019 3.12948 D48 -0.01273 -0.00031 0.00014 -0.01627 -0.01610 -0.02883 D49 -0.00623 0.00003 0.00032 0.00028 0.00060 -0.00563 D50 3.12456 -0.00006 0.00050 -0.00583 -0.00531 3.11925 D51 -3.13860 0.00018 0.00007 0.01002 0.01012 -3.12848 D52 0.00233 0.00016 0.00007 0.00966 0.00977 0.01209 D53 0.00733 -0.00005 -0.00029 -0.00049 -0.00079 0.00654 D54 -3.13493 -0.00008 -0.00029 -0.00085 -0.00115 -3.13608 D55 0.00077 -0.00000 -0.00013 -0.00004 -0.00017 0.00060 D56 -3.14139 0.00002 -0.00011 0.00134 0.00124 -3.14015 D57 -3.13057 0.00010 -0.00030 0.00584 0.00557 -3.12500 D58 0.01046 0.00013 -0.00028 0.00722 0.00698 0.01743 D59 0.00359 -0.00002 -0.00009 -0.00001 -0.00009 0.00349 D60 3.14073 0.00001 0.00003 0.00029 0.00032 3.14105 D61 -3.13744 -0.00005 -0.00010 -0.00142 -0.00150 -3.13894 D62 -0.00029 -0.00002 0.00002 -0.00111 -0.00109 -0.00138 D63 -0.03526 -0.00056 0.00009 -0.13132 -0.13005 -0.16530 D64 -3.10654 0.00048 -0.00068 0.12219 0.12033 -2.98621 D65 3.10576 -0.00053 0.00011 -0.12990 -0.12862 2.97714 D66 0.03447 0.00050 -0.00066 0.12361 0.12176 0.15624 D67 -0.00242 0.00001 0.00010 -0.00022 -0.00012 -0.00253 D68 3.13746 0.00005 0.00014 0.00101 0.00116 3.13862 D69 -3.13956 -0.00002 -0.00002 -0.00050 -0.00051 -3.14007 D70 0.00032 0.00002 0.00002 0.00073 0.00076 0.00108 D71 -0.00319 0.00004 0.00009 0.00050 0.00059 -0.00259 D72 3.13907 0.00006 0.00009 0.00085 0.00095 3.14001 D73 3.14012 -0.00001 0.00005 -0.00074 -0.00068 3.13943 D74 -0.00081 0.00002 0.00005 -0.00039 -0.00033 -0.00115 Item Value Threshold Converged? Maximum Force 0.004992 0.000450 NO RMS Force 0.001014 0.000300 NO Maximum Displacement 0.998043 0.001800 NO RMS Displacement 0.199614 0.001200 NO Predicted change in Energy=-1.006500D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 6.849131 -5.052522 2.079201 2 6 0 7.005017 -4.866947 3.579548 3 8 0 6.526159 -6.368852 1.744513 4 8 0 2.891978 -1.836080 0.148493 5 6 0 3.670487 -2.626675 0.591821 6 7 0 5.019422 -2.273411 0.610165 7 6 0 6.094621 -2.978911 1.058956 8 8 0 7.210953 -2.544392 1.047893 9 7 0 5.768635 -4.221689 1.540746 10 6 0 4.465627 -4.655547 1.569338 11 6 0 3.396126 -3.971934 1.134472 12 1 0 7.743799 -4.735474 1.568778 13 1 0 7.238485 -3.834245 3.807035 14 1 0 7.817079 -5.484363 3.953066 15 1 0 5.222388 -1.364130 0.250592 16 1 0 4.373741 -5.636200 1.978091 17 6 0 2.012700 -4.541797 1.203310 18 1 0 6.095296 -5.149319 4.097898 19 1 0 7.221949 -6.946049 2.029365 20 6 0 1.826193 -5.919234 1.362964 21 6 0 0.561400 -6.486270 1.445581 22 6 0 -0.562018 -5.652065 1.365733 23 6 0 -0.379803 -4.299041 1.203994 24 6 0 0.885399 -3.729607 1.119820 25 1 0 2.662152 -6.593206 1.412439 26 1 0 -1.552810 -6.069887 1.426924 27 1 0 -1.242819 -3.658724 1.139902 28 1 0 0.981620 -2.674142 0.992796 29 7 0 0.413115 -7.845398 1.604322 30 1 0 1.194429 -8.452108 1.522114 31 1 0 -0.484449 -8.262779 1.531130 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.519796 0.000000 3 O 1.396085 2.419168 0.000000 4 O 5.452723 6.154298 6.024996 0.000000 5 C 4.266241 5.006439 4.846386 1.194845 0.000000 6 N 3.637218 4.414323 4.508840 2.220454 1.394546 7 C 2.431058 3.278244 3.485386 3.520217 2.493735 8 O 2.735914 3.441795 3.947242 4.468128 3.570668 9 N 1.465499 2.470165 2.285973 3.988064 2.801206 10 C 2.469543 3.245634 2.685497 3.527685 2.388328 11 C 3.739442 4.450117 3.989295 2.405866 1.476301 12 H 1.077720 2.146225 2.044860 5.827852 4.689707 13 H 2.149699 1.082928 3.344494 6.022434 4.952417 14 H 2.152854 1.086353 2.706751 7.213970 6.054633 15 H 4.426549 5.150674 5.383202 2.379909 2.029495 16 H 2.545282 3.174906 2.285660 4.470343 3.387264 17 C 4.941568 5.538543 4.899219 3.034250 2.605738 18 H 2.157029 1.084441 2.685391 6.069316 4.953384 19 H 1.930524 2.602459 0.947851 6.956875 5.773770 20 C 5.147241 5.730686 4.736815 4.391239 3.851886 21 C 6.480175 6.978268 5.973399 5.360811 5.029096 22 C 7.469513 7.923219 7.134389 5.288999 5.259851 23 C 7.320602 7.778261 7.229702 4.229044 4.424524 24 C 6.183576 6.692797 6.258916 2.924941 3.041703 25 H 4.510995 5.151389 3.884734 4.927538 4.174150 26 H 8.488410 8.906023 8.090734 6.270219 6.311571 27 H 8.264660 8.685533 8.250295 4.626173 5.050356 28 H 6.423756 6.912379 6.705063 2.250481 2.719014 29 N 7.031925 7.498390 6.290401 6.661539 6.234638 30 H 6.621419 7.130873 5.728592 6.967090 6.397811 31 H 8.024184 8.474656 7.265061 7.390157 7.064805 6 7 8 9 10 6 N 0.000000 7 C 1.362056 0.000000 8 O 2.251187 1.197968 0.000000 9 N 2.285407 1.372183 2.266387 0.000000 10 C 2.627027 2.392743 3.502242 1.373638 0.000000 11 C 2.407274 2.876399 4.074098 2.419966 1.341740 12 H 3.795118 2.462766 2.314322 2.041087 3.279147 13 H 4.192901 3.097089 3.045873 2.728853 3.656579 14 H 5.414063 4.197621 4.177421 3.407309 4.195394 15 H 0.998639 2.005433 2.446037 3.182534 3.625631 16 H 3.687340 3.296578 4.298177 2.034169 1.066397 17 C 3.812844 4.373275 5.570962 3.784624 2.482693 18 H 4.646787 3.734413 4.163276 2.739750 3.048483 19 H 5.357126 4.236832 4.509767 3.126181 3.613217 20 C 4.904634 5.192051 6.362741 4.296058 2.933616 21 C 6.190320 6.562590 7.740356 5.679144 4.313913 22 C 6.568003 7.179883 8.377216 6.492594 5.129495 23 C 5.797193 6.609232 7.792480 6.158139 4.872244 24 C 4.412528 5.263387 6.436035 4.925984 3.725246 25 H 4.986080 4.996992 6.100605 3.910344 2.651728 26 H 7.633777 8.256678 9.453905 7.551976 6.184029 27 H 6.435479 7.369310 8.527395 7.045431 5.810716 28 H 4.075640 5.122503 6.230928 5.060697 4.049279 29 N 7.297496 7.500642 8.638338 6.466599 5.157444 30 H 7.323833 7.360862 8.445387 6.230582 5.011671 31 H 8.186166 8.451413 9.599620 7.445238 6.125099 11 12 13 14 15 11 C 0.000000 12 H 4.435524 0.000000 13 H 4.682443 2.465229 0.000000 14 H 5.456807 2.500207 1.754704 0.000000 15 H 3.304105 4.411472 4.776442 6.116948 0.000000 16 H 2.106468 3.512284 3.846926 3.972425 4.685620 17 C 1.497782 5.746005 5.881228 6.491564 4.615987 18 H 4.177757 3.047175 1.766607 1.760048 5.467301 19 H 4.927791 2.317566 3.583812 2.488238 6.190323 20 C 2.511747 6.038353 6.293931 6.541289 5.789687 21 C 3.801888 7.393735 7.562617 7.741846 7.027739 22 C 4.306185 8.358706 8.373307 8.771071 7.286239 23 C 3.790709 8.143492 8.064129 8.726469 6.395875 24 C 2.522437 6.946292 6.898824 7.691205 5.016025 25 H 2.736248 5.412832 5.855663 5.852999 5.936997 26 H 5.383205 9.392961 9.378160 9.722090 8.332539 27 H 4.649510 9.061050 8.892521 9.660673 6.917726 28 H 2.744845 7.092807 6.958027 7.961409 4.500123 29 N 4.911501 7.963154 8.217480 8.118483 8.183430 30 H 5.006966 7.530591 7.942049 7.653531 8.251100 31 H 5.798928 8.952506 9.188873 9.082992 9.044287 16 17 18 19 20 16 H 0.000000 17 C 2.715238 0.000000 18 H 2.773876 5.041361 0.000000 19 H 3.135383 5.796471 2.962501 0.000000 20 C 2.635998 1.399144 5.128145 5.532868 0.000000 21 C 3.942097 2.438430 6.280624 6.701874 1.388545 22 C 4.973625 2.808603 7.213689 7.918646 2.403110 23 C 4.998340 2.404787 7.143148 8.091633 2.741663 24 C 4.066971 1.391916 6.166649 7.164122 2.395554 25 H 2.040921 2.161898 4.591621 4.614850 1.074949 26 H 5.967903 3.885604 8.153224 8.838947 3.382964 27 H 6.013212 3.373758 8.051059 9.124141 3.818180 28 H 4.609889 2.143729 6.474399 7.633175 3.373565 29 N 4.550474 3.692325 6.765645 6.881113 2.401074 30 H 4.271449 4.007710 6.446827 6.233500 2.615322 31 H 5.540821 4.493209 7.718484 7.833938 3.295384 21 22 23 24 25 21 C 0.000000 22 C 1.401549 0.000000 23 C 2.393366 1.374786 0.000000 24 C 2.794689 2.418954 1.389992 0.000000 25 H 2.103733 3.359048 3.815775 3.382703 0.000000 26 H 2.154902 1.077027 2.135776 3.393536 4.247349 27 H 3.368035 2.118466 1.076527 2.129493 4.892266 28 H 3.861854 3.374896 2.130346 1.067426 4.284781 29 N 1.376378 2.412160 3.655904 4.171035 2.581273 30 H 2.066665 3.309048 4.452794 4.749669 2.371024 31 H 2.063275 2.617098 3.978592 4.753453 3.564079 26 27 28 29 30 26 H 0.000000 27 H 2.447893 0.000000 28 H 4.259446 2.437042 0.000000 29 N 2.654952 4.526151 5.238229 0.000000 30 H 3.637493 5.390992 5.806062 0.992626 0.000000 31 H 2.441522 4.682468 5.802760 0.992565 1.689544 31 31 H 0.000000 Stoichiometry C12H13N3O3 Framework group C1[X(C12H13N3O3)] Deg. of freedom 87 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 -2.976904 1.479959 -0.036392 2 6 0 -3.276868 1.869300 1.401737 3 8 0 -2.291954 2.486237 -0.719986 4 8 0 0.095849 -3.021369 -0.204974 5 6 0 -0.470710 -1.970231 -0.162841 6 7 0 -1.863071 -1.976487 -0.240625 7 6 0 -2.737946 -0.932952 -0.211903 8 8 0 -3.926484 -1.076515 -0.255407 9 7 0 -2.124455 0.290053 -0.108110 10 6 0 -0.757828 0.396423 -0.019252 11 6 0 0.116491 -0.621063 -0.042822 12 1 0 -3.887506 1.218626 -0.550191 13 1 0 -3.792740 1.063072 1.908299 14 1 0 -3.917325 2.746368 1.428735 15 1 0 -2.277294 -2.881892 -0.317702 16 1 0 -0.434582 1.409241 0.063907 17 6 0 1.594101 -0.395429 0.052617 18 1 0 -2.361602 2.098426 1.936341 19 1 0 -2.825466 3.269279 -0.745141 20 6 0 2.131111 0.869732 -0.209286 21 6 0 3.493008 1.124726 -0.118332 22 6 0 4.355099 0.081617 0.246450 23 6 0 3.828883 -1.163059 0.499268 24 6 0 2.466056 -1.420680 0.407560 25 1 0 1.504514 1.690856 -0.507021 26 1 0 5.415139 0.256165 0.322824 27 1 0 4.491470 -1.964863 0.776754 28 1 0 2.099765 -2.402424 0.611050 29 7 0 3.988443 2.381666 -0.381127 30 1 0 3.405200 3.083294 -0.772092 31 1 0 4.967753 2.530346 -0.444624 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7045236 0.2629163 0.2000172 Standard basis: 6-31G(d) (6D, 7F) There are 296 symmetry adapted cartesian basis functions of A symmetry. There are 296 symmetry adapted basis functions of A symmetry. 296 basis functions, 556 primitive gaussians, 296 cartesian basis functions 65 alpha electrons 65 beta electrons nuclear repulsion energy 1295.9278079989 Hartrees. NAtoms= 31 NActive= 31 NUniq= 31 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= 296 RedAO= T EigKep= 3.86D-04 NBF= 296 NBsUse= 296 1.00D-06 EigRej= -1.00D+00 NBFU= 296 Initial guess from the checkpoint file: "gau.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999989 -0.004662 0.000717 0.000745 Ang= -0.55 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -849.962899342 A.U. after 14 cycles NFock= 14 Conv=0.70D-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 -0.001169490 0.001615757 -0.001208741 2 6 -0.000039984 0.000005269 0.000732223 3 8 0.000289089 -0.001038155 0.000189524 4 8 -0.001639838 -0.001297937 0.000542140 5 6 0.003652098 -0.000459999 -0.001318218 6 7 -0.002270135 0.001415908 -0.001156092 7 6 -0.002058203 -0.000968858 0.001497161 8 8 0.000548230 0.000188041 -0.000420033 9 7 0.002119665 0.000258160 -0.000515219 10 6 -0.001249574 -0.001835931 0.001925146 11 6 0.000733002 0.001112792 0.000623383 12 1 0.000054147 -0.000147239 0.000029723 13 1 -0.000014215 0.000178147 -0.000093911 14 1 0.000047868 -0.000114208 -0.000205562 15 1 0.000162351 -0.000304556 0.000119927 16 1 -0.001493584 -0.000223787 0.001072366 17 6 -0.000604397 -0.000471245 -0.000932391 18 1 -0.000192152 -0.000043143 -0.000041396 19 1 -0.000370567 0.000192794 -0.000133844 20 6 0.000709870 -0.000377057 -0.000608983 21 6 -0.004223044 0.003615858 -0.002673429 22 6 0.003858790 -0.003885137 0.000533650 23 6 0.000820110 0.002456551 0.000049820 24 6 -0.000231897 -0.000873734 0.001987203 25 1 0.001246024 0.001110072 -0.001716456 26 1 0.000786492 -0.000063588 -0.000193182 27 1 0.000451796 -0.000108915 0.000038708 28 1 0.000328603 0.000526336 -0.000571252 29 7 -0.000394794 -0.001875716 0.006703741 30 1 -0.000527587 0.000795938 -0.002137004 31 1 0.000671326 0.000617580 -0.002119002 ------------------------------------------------------------------- Cartesian Forces: Max 0.006703741 RMS 0.001510220 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004477119 RMS 0.001031377 Search for a local minimum. Step number 6 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 6 DE= -2.65D-03 DEPred=-1.01D-03 R= 2.63D+00 TightC=F SS= 1.41D+00 RLast= 5.54D-01 DXNew= 1.4270D+00 1.6619D+00 Trust test= 2.63D+00 RLast= 5.54D-01 DXMaxT set to 1.43D+00 ITU= 1 1 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.01572 0.00229 0.00282 0.00421 0.00952 Eigenvalues --- 0.01243 0.01267 0.01341 0.01411 0.01479 Eigenvalues --- 0.01589 0.01661 0.01796 0.01948 0.01986 Eigenvalues --- 0.02020 0.02228 0.02295 0.02300 0.02362 Eigenvalues --- 0.02384 0.02445 0.02677 0.03100 0.04591 Eigenvalues --- 0.05241 0.05512 0.05605 0.05843 0.08460 Eigenvalues --- 0.15528 0.15620 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16013 Eigenvalues --- 0.16068 0.16290 0.18230 0.20320 0.20771 Eigenvalues --- 0.22005 0.22830 0.23534 0.23675 0.24553 Eigenvalues --- 0.24714 0.24981 0.24996 0.25017 0.25782 Eigenvalues --- 0.28002 0.28759 0.30136 0.31715 0.33725 Eigenvalues --- 0.33778 0.33787 0.33890 0.34322 0.35985 Eigenvalues --- 0.37178 0.38366 0.38466 0.38933 0.39398 Eigenvalues --- 0.39591 0.39862 0.40884 0.41883 0.43837 Eigenvalues --- 0.45746 0.47160 0.48312 0.48840 0.51263 Eigenvalues --- 0.53381 0.55394 0.56528 0.58391 0.66223 Eigenvalues --- 0.88777 0.89385 RFO step: Lambda=-1.81093663D-02 EMin=-1.57239914D-02 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.29352628 RMS(Int)= 0.03283833 Iteration 2 RMS(Cart)= 0.13208409 RMS(Int)= 0.00771018 Iteration 3 RMS(Cart)= 0.00694640 RMS(Int)= 0.00620831 Iteration 4 RMS(Cart)= 0.00007952 RMS(Int)= 0.00620804 Iteration 5 RMS(Cart)= 0.00000468 RMS(Int)= 0.00620804 Iteration 6 RMS(Cart)= 0.00000029 RMS(Int)= 0.00620804 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87200 0.00037 0.00000 0.00888 0.00888 2.88088 R2 2.63822 0.00080 0.00000 -0.01078 -0.01078 2.62744 R3 2.76939 -0.00167 0.00000 -0.01697 -0.01697 2.75242 R4 2.03660 -0.00001 0.00000 -0.00248 -0.00248 2.03412 R5 2.04644 0.00015 0.00000 -0.00250 -0.00250 2.04394 R6 2.05291 0.00003 0.00000 -0.00121 -0.00121 2.05170 R7 2.04930 0.00015 0.00000 -0.00263 -0.00263 2.04666 R8 1.79118 -0.00043 0.00000 -0.00674 -0.00674 1.78444 R9 2.25793 0.00001 0.00000 0.00534 0.00534 2.26327 R10 2.63531 -0.00265 0.00000 -0.00723 -0.00731 2.62800 R11 2.78981 -0.00180 0.00000 -0.05995 -0.06004 2.72976 R12 2.57391 0.00070 0.00000 0.00930 0.00931 2.58322 R13 1.88715 -0.00029 0.00000 -0.00264 -0.00264 1.88451 R14 2.26383 0.00058 0.00000 0.00275 0.00275 2.26658 R15 2.59305 0.00042 0.00000 -0.00480 -0.00472 2.58833 R16 2.59580 0.00030 0.00000 0.00847 0.00857 2.60437 R17 2.53552 -0.00159 0.00000 -0.00093 -0.00093 2.53460 R18 2.01520 0.00075 0.00000 -0.00203 -0.00203 2.01317 R19 2.83040 -0.00330 0.00000 -0.03430 -0.03430 2.79610 R20 2.64400 -0.00217 0.00000 -0.01172 -0.01175 2.63225 R21 2.63034 -0.00163 0.00000 -0.00864 -0.00870 2.62164 R22 2.62397 0.00004 0.00000 0.03912 0.03912 2.66309 R23 2.03136 0.00019 0.00000 -0.00343 -0.00343 2.02793 R24 2.64854 -0.00448 0.00000 -0.01214 -0.01210 2.63645 R25 2.60098 0.00077 0.00000 0.12579 0.12579 2.72676 R26 2.59797 0.00170 0.00000 0.02391 0.02396 2.62193 R27 2.03529 -0.00071 0.00000 -0.00008 -0.00008 2.03521 R28 2.62670 -0.00198 0.00000 -0.01798 -0.01798 2.60872 R29 2.03434 -0.00043 0.00000 0.00092 0.00092 2.03526 R30 2.01714 0.00062 0.00000 0.02830 0.02830 2.04545 R31 1.87579 -0.00072 0.00000 0.02472 0.02472 1.90051 R32 1.87568 -0.00071 0.00000 0.02248 0.02248 1.89815 A1 1.95576 -0.00018 0.00000 0.00567 0.00582 1.96158 A2 1.94886 -0.00031 0.00000 0.01980 0.01967 1.96852 A3 1.92462 0.00012 0.00000 -0.00246 -0.00277 1.92184 A4 1.85032 0.00027 0.00000 -0.03935 -0.03926 1.81105 A5 1.93466 -0.00003 0.00000 -0.00405 -0.00392 1.93074 A6 1.84550 0.00014 0.00000 0.02019 0.01998 1.86548 A7 1.92403 -0.00011 0.00000 -0.00133 -0.00134 1.92269 A8 1.92485 -0.00028 0.00000 0.00627 0.00628 1.93113 A9 1.93268 -0.00011 0.00000 -0.00715 -0.00716 1.92552 A10 1.88451 0.00021 0.00000 0.00186 0.00185 1.88637 A11 1.90578 0.00011 0.00000 0.00032 0.00030 1.90608 A12 1.89098 0.00019 0.00000 0.00024 0.00026 1.89124 A13 1.90954 0.00015 0.00000 -0.02827 -0.02827 1.88126 A14 2.05727 0.00230 0.00000 0.11218 0.11184 2.16911 A15 2.23729 -0.00256 0.00000 -0.10539 -0.10558 2.13171 A16 1.98861 0.00026 0.00000 -0.00660 -0.00670 1.98191 A17 2.26101 -0.00165 0.00000 -0.00727 -0.00705 2.25396 A18 2.00701 0.00104 0.00000 0.01172 0.01161 2.01862 A19 2.01509 0.00061 0.00000 -0.00439 -0.00452 2.01057 A20 2.14681 -0.00083 0.00000 0.00606 0.00440 2.15121 A21 1.97934 0.00134 0.00000 0.00365 0.00269 1.98203 A22 2.15691 -0.00050 0.00000 -0.00828 -0.00979 2.14712 A23 2.05705 0.00065 0.00000 0.00049 0.00026 2.05731 A24 2.10909 -0.00039 0.00000 -0.00386 -0.00411 2.10498 A25 2.11615 -0.00026 0.00000 0.00340 0.00386 2.12001 A26 2.19993 -0.00245 0.00000 -0.03656 -0.03663 2.16330 A27 1.96077 0.00256 0.00000 0.01418 0.01355 1.97432 A28 2.12243 -0.00010 0.00000 0.02292 0.02226 2.14469 A29 2.02113 0.00276 0.00000 0.04294 0.04312 2.06425 A30 2.13560 -0.00139 0.00000 -0.16275 -0.16287 1.97273 A31 2.12645 -0.00137 0.00000 0.11976 0.11962 2.24607 A32 2.09779 -0.00166 0.00000 0.10813 0.10822 2.20601 A33 2.12151 -0.00016 0.00000 -0.13611 -0.13598 1.98552 A34 2.06387 0.00182 0.00000 0.02808 0.02772 2.09159 A35 2.12968 -0.00098 0.00000 -0.02043 -0.02082 2.10886 A36 2.11629 -0.00135 0.00000 -0.00087 -0.00098 2.11531 A37 2.03710 0.00233 0.00000 0.02077 0.02062 2.05772 A38 2.07564 -0.00010 0.00000 -0.01346 -0.01366 2.06198 A39 2.10394 0.00028 0.00000 -0.00595 -0.00597 2.09797 A40 2.10361 -0.00018 0.00000 0.01939 0.01936 2.12297 A41 2.07858 0.00096 0.00000 0.02351 0.02337 2.10195 A42 2.09814 -0.00083 0.00000 -0.00466 -0.00469 2.09345 A43 2.10646 -0.00013 0.00000 -0.01892 -0.01894 2.08752 A44 2.13052 -0.00072 0.00000 -0.01752 -0.01768 2.11283 A45 2.07846 0.00054 0.00000 0.00606 0.00612 2.08458 A46 2.07421 0.00018 0.00000 0.01146 0.01151 2.08573 A47 2.08806 -0.00099 0.00000 -0.00054 -0.00082 2.08724 A48 2.10726 0.00021 0.00000 -0.02827 -0.02813 2.07913 A49 2.08786 0.00078 0.00000 0.02881 0.02895 2.11681 A50 2.10506 -0.00081 0.00000 -0.05311 -0.08804 2.01701 A51 2.09920 -0.00072 0.00000 -0.05392 -0.08897 2.01023 A52 2.03605 0.00054 0.00000 -0.04104 -0.09135 1.94470 D1 -3.12508 -0.00003 0.00000 0.01537 0.01538 -3.10970 D2 1.07873 -0.00004 0.00000 0.00996 0.00997 1.08870 D3 -1.01418 -0.00002 0.00000 0.01019 0.01021 -1.00397 D4 -1.05224 -0.00002 0.00000 -0.01742 -0.01742 -1.06966 D5 -3.13161 -0.00003 0.00000 -0.02283 -0.02283 3.12875 D6 1.05866 -0.00001 0.00000 -0.02260 -0.02259 1.03607 D7 0.99413 0.00005 0.00000 0.01836 0.01834 1.01247 D8 -1.08524 0.00004 0.00000 0.01295 0.01293 -1.07231 D9 3.10503 0.00005 0.00000 0.01318 0.01317 3.11820 D10 -1.06647 -0.00009 0.00000 0.00900 0.00908 -1.05740 D11 3.08655 0.00022 0.00000 0.00715 0.00722 3.09378 D12 1.09188 -0.00008 0.00000 0.00692 0.00678 1.09867 D13 1.61848 -0.00000 0.00000 0.01570 0.01583 1.63432 D14 -1.47802 0.00016 0.00000 0.01502 0.01530 -1.46273 D15 -2.53014 -0.00023 0.00000 0.00872 0.00867 -2.52147 D16 0.65653 -0.00007 0.00000 0.00804 0.00813 0.66467 D17 -0.47506 -0.00007 0.00000 -0.00482 -0.00512 -0.48018 D18 2.71161 0.00009 0.00000 -0.00550 -0.00566 2.70596 D19 3.13756 -0.00005 0.00000 -0.03758 -0.03952 3.09805 D20 0.01027 -0.00005 0.00000 -0.04214 -0.04402 -0.03375 D21 -0.00925 -0.00006 0.00000 -0.00281 -0.00242 -0.01167 D22 -3.13654 -0.00007 0.00000 -0.00737 -0.00693 3.13972 D23 3.14088 0.00010 0.00000 0.03893 0.03633 -3.10597 D24 -0.00486 0.00013 0.00000 0.02577 0.02444 0.01959 D25 0.00516 0.00010 0.00000 -0.00101 -0.00065 0.00451 D26 -3.14058 0.00013 0.00000 -0.01417 -0.01254 3.13007 D27 -3.10875 -0.00017 0.00000 -0.07913 -0.07978 3.09466 D28 0.01651 0.00009 0.00000 0.01585 0.01523 0.03174 D29 0.01849 -0.00017 0.00000 -0.07444 -0.07518 -0.05669 D30 -3.13944 0.00009 0.00000 0.02054 0.01984 -3.11960 D31 -3.11638 0.00003 0.00000 -0.02579 -0.02560 3.14121 D32 -0.02006 -0.00013 0.00000 -0.02531 -0.02527 -0.04534 D33 0.00877 0.00028 0.00000 0.06998 0.06932 0.07808 D34 3.10508 0.00012 0.00000 0.07047 0.06964 -3.10846 D35 3.11463 -0.00000 0.00000 0.02485 0.02490 3.13953 D36 -0.03809 0.00034 0.00000 0.08008 0.07979 0.04169 D37 0.01966 0.00014 0.00000 0.02423 0.02445 0.04410 D38 -3.13307 0.00048 0.00000 0.07947 0.07933 -3.05373 D39 -0.01103 -0.00013 0.00000 -0.00952 -0.01006 -0.02109 D40 3.13468 -0.00016 0.00000 0.00430 0.00472 3.13941 D41 -3.14054 -0.00052 0.00000 -0.06940 -0.07007 3.07258 D42 0.00518 -0.00054 0.00000 -0.05558 -0.05529 -0.05011 D43 2.82860 -0.00223 0.00000 -0.34343 -0.34358 2.48502 D44 -0.31970 -0.00238 0.00000 -0.32454 -0.32488 -0.64458 D45 -0.31739 -0.00219 0.00000 -0.35762 -0.35728 -0.67466 D46 2.81750 -0.00234 0.00000 -0.33872 -0.33858 2.47892 D47 3.12948 -0.00048 0.00000 -0.04030 -0.03891 3.09056 D48 -0.02883 -0.00085 0.00000 -0.07894 -0.07784 -0.10667 D49 -0.00563 -0.00033 0.00000 -0.05794 -0.05805 -0.06368 D50 3.11925 -0.00069 0.00000 -0.09658 -0.09697 3.02228 D51 -3.12848 0.00046 0.00000 0.03791 0.03937 -3.08911 D52 0.01209 0.00044 0.00000 0.04204 0.04320 0.05529 D53 0.00654 0.00030 0.00000 0.05676 0.05707 0.06361 D54 -3.13608 0.00028 0.00000 0.06090 0.06090 -3.07518 D55 0.00060 0.00014 0.00000 0.02152 0.02141 0.02201 D56 -3.14015 0.00033 0.00000 0.04538 0.04482 -3.09533 D57 -3.12500 0.00052 0.00000 0.05868 0.05927 -3.06573 D58 0.01743 0.00070 0.00000 0.08253 0.08268 0.10011 D59 0.00349 0.00006 0.00000 0.01597 0.01561 0.01911 D60 3.14105 -0.00005 0.00000 -0.00500 -0.00521 3.13585 D61 -3.13894 -0.00012 0.00000 -0.00789 -0.00817 3.13608 D62 -0.00138 -0.00023 0.00000 -0.02887 -0.02898 -0.03037 D63 -0.16530 -0.00187 0.00000 -0.27908 -0.26275 -0.42805 D64 -2.98621 0.00167 0.00000 0.26640 0.25007 -2.73614 D65 2.97714 -0.00168 0.00000 -0.25482 -0.23848 2.73866 D66 0.15624 0.00186 0.00000 0.29066 0.27433 0.43057 D67 -0.00253 -0.00009 0.00000 -0.01632 -0.01640 -0.01894 D68 3.13862 -0.00010 0.00000 -0.02727 -0.02685 3.11177 D69 -3.14007 0.00003 0.00000 0.00472 0.00431 -3.13576 D70 0.00108 0.00002 0.00000 -0.00622 -0.00614 -0.00505 D71 -0.00259 -0.00009 0.00000 -0.02090 -0.02027 -0.02286 D72 3.14001 -0.00008 0.00000 -0.02496 -0.02415 3.11586 D73 3.13943 -0.00008 0.00000 -0.00998 -0.00981 3.12962 D74 -0.00115 -0.00006 0.00000 -0.01404 -0.01370 -0.01485 Item Value Threshold Converged? Maximum Force 0.004477 0.000450 NO RMS Force 0.001031 0.000300 NO Maximum Displacement 1.476727 0.001800 NO RMS Displacement 0.382450 0.001200 NO Predicted change in Energy=-1.303413D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 7.002135 -4.878799 2.194903 2 6 0 7.171065 -4.538413 3.671282 3 8 0 6.778824 -6.235184 1.986304 4 8 0 2.616400 -2.469161 0.031298 5 6 0 3.573995 -3.022239 0.491221 6 7 0 4.868669 -2.516777 0.443205 7 6 0 6.017849 -3.036022 0.970846 8 8 0 7.095600 -2.530150 0.825366 9 7 0 5.837000 -4.239972 1.598405 10 6 0 4.587812 -4.810520 1.714043 11 6 0 3.471020 -4.279969 1.194193 12 1 0 7.860786 -4.545833 1.637668 13 1 0 7.310420 -3.472940 3.794637 14 1 0 8.040353 -5.041858 4.083167 15 1 0 4.976010 -1.649291 -0.036828 16 1 0 4.587302 -5.701471 2.298095 17 6 0 2.086708 -4.799278 1.251713 18 1 0 6.298503 -4.850923 4.231606 19 1 0 7.528104 -6.705125 2.317071 20 6 0 1.699711 -6.133614 1.151605 21 6 0 0.346677 -6.504996 1.283339 22 6 0 -0.595346 -5.496809 1.489711 23 6 0 -0.202302 -4.167088 1.538915 24 6 0 1.125169 -3.811539 1.408080 25 1 0 2.411603 -6.903172 0.922253 26 1 0 -1.638041 -5.747454 1.589023 27 1 0 -0.946349 -3.399751 1.671368 28 1 0 1.433191 -2.773985 1.422287 29 7 0 -0.032277 -7.896423 1.234298 30 1 0 0.601320 -8.501671 0.740664 31 1 0 -0.985913 -8.070572 0.971260 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.524498 0.000000 3 O 1.390382 2.423228 0.000000 4 O 5.451809 6.186781 5.943968 0.000000 5 C 4.254585 5.034926 4.777993 1.197670 0.000000 6 N 3.633080 4.450676 4.456051 2.290120 1.390675 7 C 2.421356 3.298400 3.441638 3.574064 2.490512 8 O 2.720389 3.483971 3.895561 4.549450 3.571486 9 N 1.456520 2.483065 2.240171 3.995480 2.798200 10 C 2.462690 3.252387 2.627608 3.492859 2.391876 11 C 3.718708 4.460167 3.923247 2.315540 1.444527 12 H 1.076409 2.147406 2.036196 5.864859 4.691722 13 H 2.151890 1.081605 3.344048 6.099518 5.007650 14 H 2.161024 1.085711 2.722557 7.242630 6.076948 15 H 4.417639 5.188003 5.326689 2.498917 2.032109 16 H 2.553206 3.148679 2.277023 4.412556 3.386719 17 C 5.005733 5.636759 4.961593 2.683176 2.438901 18 H 2.155002 1.083046 2.681094 6.072336 4.975692 19 H 1.904477 2.579923 0.944284 6.876990 5.703714 20 C 5.547858 6.231304 5.148245 3.940003 3.691843 21 C 6.911627 7.492796 6.476069 4.796584 4.813796 22 C 7.655126 8.123725 7.427663 4.648541 4.950139 23 C 7.269165 7.684491 7.294744 3.619523 4.082739 24 C 6.024688 6.496406 6.178367 2.433367 2.731368 25 H 5.175974 5.983454 4.544341 4.527273 4.074136 26 H 8.704843 9.132247 8.440340 5.592314 5.983083 27 H 8.101856 8.437335 8.235118 4.031006 4.687085 28 H 6.003359 6.410490 6.393263 1.851419 2.347670 29 N 7.714387 8.312837 7.050980 6.157749 6.108603 30 H 7.497362 8.213250 6.697024 6.399603 6.238845 31 H 8.688707 9.289917 8.043016 6.725771 6.819741 6 7 8 9 10 6 N 0.000000 7 C 1.366980 0.000000 8 O 2.259524 1.199424 0.000000 9 N 2.289444 1.369684 2.259460 0.000000 10 C 2.637265 2.397122 3.504117 1.378175 0.000000 11 C 2.371972 2.843172 4.041717 2.400593 1.341251 12 H 3.807437 2.473984 2.303980 2.047145 3.284547 13 H 4.255408 3.136150 3.122751 2.753678 3.678394 14 H 5.448389 4.219058 4.220723 3.416406 4.193603 15 H 0.997239 2.005956 2.451929 3.182283 3.634504 16 H 3.696222 3.303434 4.303228 2.046286 1.065321 17 C 3.688198 4.317619 5.515407 3.807586 2.543502 18 H 4.673826 3.742351 4.198073 2.742261 3.044047 19 H 5.303416 4.189930 4.454510 3.074621 3.549435 20 C 4.860621 5.317336 6.496692 4.571943 3.226149 21 C 6.087703 6.655345 7.845834 5.947541 4.587372 22 C 6.311198 7.075241 8.270010 6.554885 5.233206 23 C 5.444157 6.347620 7.513194 6.040034 4.836307 24 C 4.076909 4.973019 6.134131 4.735095 3.616832 25 H 5.050457 5.287932 6.408786 4.391259 3.121219 26 H 7.354417 8.145346 9.338667 7.625537 6.297200 27 H 6.008532 7.008786 8.132950 6.835577 5.711308 28 H 3.581517 4.614277 5.699004 4.644746 3.766196 29 N 7.320224 7.765110 8.931447 6.924638 5.576574 30 H 7.356473 7.698382 8.822806 6.805155 5.519436 31 H 8.087002 8.625507 9.799409 7.849773 6.499698 11 12 13 14 15 11 C 0.000000 12 H 4.420112 0.000000 13 H 4.706867 2.471137 0.000000 14 H 5.459436 2.501750 1.754297 0.000000 15 H 3.271219 4.417672 4.843067 6.154192 0.000000 16 H 2.117864 3.533746 3.823789 3.942732 4.692880 17 C 1.479632 5.792510 5.959262 6.597111 4.464395 18 H 4.188857 3.043406 1.764583 1.758559 5.497178 19 H 4.858206 2.287970 3.560563 2.479506 6.133146 20 C 2.564244 6.380920 6.748693 7.070341 5.679407 21 C 3.836693 7.773397 7.999606 8.316998 6.837502 22 C 4.254805 8.510723 8.479968 9.028194 6.940729 23 C 3.691188 8.072582 7.874713 8.670628 5.969688 24 C 2.401706 6.779412 6.638346 7.515953 4.646725 25 H 2.842096 5.980172 6.634417 6.718533 5.924465 26 H 5.330282 9.574652 9.492792 10.019477 7.948837 27 H 4.529418 8.881456 8.525718 9.448497 6.407525 28 H 2.544163 6.670818 6.376394 7.475167 3.993184 29 N 5.035220 8.584264 8.946381 9.023965 8.107118 30 H 5.124806 8.315835 8.923391 8.858997 8.166854 31 H 5.855137 9.546306 9.896404 10.016514 8.820069 16 17 18 19 20 16 H 0.000000 17 C 2.856893 0.000000 18 H 2.718476 5.159617 0.000000 19 H 3.107411 5.863108 2.935205 0.000000 20 C 3.136776 1.392925 5.681601 5.971189 0.000000 21 C 4.433766 2.436838 6.844887 7.258206 1.409248 22 C 5.249305 2.781475 7.447168 8.254392 2.405644 23 C 5.086353 2.392010 7.069560 8.173514 2.763130 24 C 4.043554 1.387312 5.984648 7.084962 2.405808 25 H 2.840896 2.154176 5.501958 5.306913 1.073132 26 H 6.265763 3.858311 8.412832 9.244750 3.388369 27 H 6.025943 3.366633 7.819757 9.119144 3.840026 28 H 4.391541 2.134945 5.989759 7.307699 3.381037 29 N 5.223981 3.752693 7.637912 7.729874 2.472674 30 H 5.114172 4.021848 7.613969 7.327549 2.642542 31 H 6.199504 4.496778 8.605738 8.727207 3.316159 21 22 23 24 25 21 C 0.000000 22 C 1.395148 0.000000 23 C 2.415059 1.387466 0.000000 24 C 2.806479 2.409766 1.380475 0.000000 25 H 2.133740 3.367730 3.833918 3.383658 0.000000 26 H 2.146257 1.076986 2.135747 3.378733 4.263788 27 H 3.386006 2.133977 1.077013 2.128398 4.910293 28 H 3.888479 3.396068 2.151552 1.082404 4.272881 29 N 1.442941 2.477989 3.745616 4.249254 2.656402 30 H 2.084718 3.319981 4.480136 4.766256 2.421837 31 H 2.079475 2.654353 4.021625 4.773557 3.592818 26 27 28 29 30 26 H 0.000000 27 H 2.448863 0.000000 28 H 4.278059 2.473021 0.000000 29 N 2.705989 4.609406 5.331258 0.000000 30 H 3.649680 5.412123 5.827779 1.005706 0.000000 31 H 2.490739 4.723165 5.840319 1.004460 1.660822 31 31 H 0.000000 Stoichiometry C12H13N3O3 Framework group C1[X(C12H13N3O3)] Deg. of freedom 87 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 -3.229340 1.298062 0.045632 2 6 0 -3.608758 1.566881 1.497483 3 8 0 -2.643266 2.402873 -0.561880 4 8 0 0.548490 -2.608479 -0.389290 5 6 0 -0.268270 -1.735678 -0.314897 6 7 0 -1.640650 -1.936469 -0.416051 7 6 0 -2.656331 -1.028839 -0.301006 8 8 0 -3.811758 -1.311759 -0.454508 9 7 0 -2.223470 0.253478 -0.090460 10 6 0 -0.883758 0.547671 0.043660 11 6 0 0.097158 -0.360473 -0.066033 12 1 0 -4.093264 0.974312 -0.508874 13 1 0 -4.030936 0.676523 1.943463 14 1 0 -4.349353 2.358374 1.559348 15 1 0 -1.928035 -2.875506 -0.589557 16 1 0 -0.702031 1.568767 0.287065 17 6 0 1.558513 -0.162672 0.054914 18 1 0 -2.737052 1.870283 2.064109 19 1 0 -3.270137 3.108813 -0.543052 20 6 0 2.286809 0.927217 -0.416220 21 6 0 3.673115 1.024865 -0.182553 22 6 0 4.298468 -0.012592 0.509584 23 6 0 3.569983 -1.115682 0.930969 24 6 0 2.212303 -1.204083 0.697299 25 1 0 1.822603 1.691263 -1.009818 26 1 0 5.357737 0.029642 0.699491 27 1 0 4.074110 -1.920067 1.439671 28 1 0 1.644697 -2.073385 1.003461 29 7 0 4.404106 2.186900 -0.626860 30 1 0 3.995374 2.688596 -1.396720 31 1 0 5.389317 2.045881 -0.762551 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7777026 0.2463032 0.2001707 Standard basis: 6-31G(d) (6D, 7F) There are 296 symmetry adapted cartesian basis functions of A symmetry. There are 296 symmetry adapted basis functions of A symmetry. 296 basis functions, 556 primitive gaussians, 296 cartesian basis functions 65 alpha electrons 65 beta electrons nuclear repulsion energy 1299.8807085993 Hartrees. NAtoms= 31 NActive= 31 NUniq= 31 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= 296 RedAO= T EigKep= 4.01D-04 NBF= 296 NBsUse= 296 1.00D-06 EigRej= -1.00D+00 NBFU= 296 Initial guess from the checkpoint file: "gau.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999850 -0.005475 0.010258 -0.012864 Ang= -1.99 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -849.937970334 A.U. after 16 cycles NFock= 16 Conv=0.92D-08 -V/T= 2.0014 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002736025 -0.000654676 -0.000766794 2 6 -0.002596586 -0.000464956 -0.002639079 3 8 0.006026248 -0.006048564 0.003644720 4 8 0.041835665 0.025929375 -0.027480630 5 6 0.006705141 0.001609545 -0.000190453 6 7 -0.011076238 0.015334763 -0.006967344 7 6 0.002630495 -0.012830114 -0.012470411 8 8 -0.005410953 0.005978065 0.004719109 9 7 -0.000992891 0.010474361 0.004142854 10 6 -0.008828115 0.002886368 0.002937387 11 6 0.006542656 -0.019772059 0.000111253 12 1 -0.000264926 0.001779934 -0.001179545 13 1 0.000277051 0.001232988 0.000168792 14 1 0.000465143 -0.000382832 -0.000807204 15 1 0.001906575 0.001574228 -0.000756244 16 1 -0.003311546 -0.005094343 -0.001733840 17 6 -0.002476688 -0.005385560 0.006496922 18 1 -0.000752041 -0.000103177 0.001154766 19 1 0.001655773 -0.006184225 0.000484212 20 6 -0.010901975 -0.002140529 0.000871273 21 6 0.003779251 -0.015152144 -0.005237078 22 6 0.000232400 -0.007499910 -0.001931547 23 6 0.000852451 -0.003012980 -0.000832685 24 6 -0.020426051 0.004069176 0.019400315 25 1 0.005156250 -0.000475830 0.002923404 26 1 0.000436889 -0.001001143 0.000122065 27 1 0.000189712 -0.001391431 0.000473086 28 1 -0.017545924 -0.018241014 0.010841353 29 7 0.006006876 0.022795613 0.002946876 30 1 -0.004841288 0.008260328 0.001908239 31 1 0.007462671 0.003910743 -0.000353772 ------------------------------------------------------------------- Cartesian Forces: Max 0.041835665 RMS 0.009151892 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.107931361 RMS 0.018015288 Search for a local minimum. Step number 7 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 7 6 DE= 2.49D-02 DEPred=-1.30D-02 R=-1.91D+00 Trust test=-1.91D+00 RLast= 9.94D-01 DXMaxT set to 7.14D-01 ITU= -1 1 1 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.03324 0.00230 0.00282 0.00654 0.01259 Eigenvalues --- 0.01339 0.01379 0.01489 0.01535 0.01638 Eigenvalues --- 0.01715 0.01815 0.01937 0.01991 0.02017 Eigenvalues --- 0.02097 0.02218 0.02294 0.02319 0.02379 Eigenvalues --- 0.02404 0.02452 0.02598 0.02717 0.03117 Eigenvalues --- 0.04951 0.05415 0.05568 0.05597 0.08801 Eigenvalues --- 0.15577 0.15769 0.15955 0.15996 0.15998 Eigenvalues --- 0.15999 0.16000 0.16000 0.16008 0.16048 Eigenvalues --- 0.16153 0.16569 0.18213 0.20382 0.21159 Eigenvalues --- 0.21812 0.22118 0.23642 0.24055 0.24495 Eigenvalues --- 0.24934 0.24975 0.24996 0.25200 0.27167 Eigenvalues --- 0.28021 0.28956 0.30994 0.32387 0.33726 Eigenvalues --- 0.33778 0.33793 0.33891 0.35456 0.37044 Eigenvalues --- 0.37179 0.38356 0.38442 0.39300 0.39491 Eigenvalues --- 0.39704 0.40475 0.41402 0.43691 0.43990 Eigenvalues --- 0.47111 0.47881 0.48829 0.50979 0.51773 Eigenvalues --- 0.55276 0.55866 0.58194 0.65945 0.86302 Eigenvalues --- 0.88674 0.91504 RFO step: Lambda=-3.37381921D-02 EMin=-3.32385651D-02 I= 1 Eig= -3.32D-02 Dot1= -2.41D-03 I= 1 Stepn= -6.00D-01 RXN= 6.00D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 2.41D-03. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= -5.75D-04. Quartic linear search produced a step of -0.90056. Iteration 1 RMS(Cart)= 0.19896243 RMS(Int)= 0.01290426 Iteration 2 RMS(Cart)= 0.02625708 RMS(Int)= 0.00233957 Iteration 3 RMS(Cart)= 0.00017822 RMS(Int)= 0.00233588 Iteration 4 RMS(Cart)= 0.00000051 RMS(Int)= 0.00233588 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88088 -0.00228 -0.00800 -0.00747 -0.01548 2.86541 R2 2.62744 0.01008 0.00971 0.04569 0.05540 2.68284 R3 2.75242 0.00643 0.01528 0.03500 0.05028 2.80271 R4 2.03412 0.00095 0.00223 0.02085 0.02308 2.05720 R5 2.04394 0.00127 0.00225 0.01791 0.02016 2.06410 R6 2.05170 0.00024 0.00109 0.01557 0.01666 2.06836 R7 2.04666 0.00123 0.00237 0.01421 0.01658 2.06324 R8 1.78444 0.00456 0.00607 0.04888 0.05495 1.83939 R9 2.26327 -0.01092 -0.00481 0.02040 0.01559 2.27886 R10 2.62800 -0.00643 0.00659 0.03959 0.04629 2.67428 R11 2.72976 0.05968 0.05407 -0.01962 0.03411 2.76387 R12 2.58322 -0.00504 -0.00838 -0.02071 -0.02865 2.55456 R13 1.88451 0.00194 0.00238 0.00117 0.00355 1.88806 R14 2.26658 -0.00291 -0.00248 0.02631 0.02384 2.29042 R15 2.58833 -0.00332 0.00425 0.05603 0.06062 2.64895 R16 2.60437 -0.00023 -0.00772 -0.01877 -0.02658 2.57779 R17 2.53460 -0.00373 0.00083 0.00694 0.00733 2.54193 R18 2.01317 0.00331 0.00183 -0.00763 -0.00579 2.00737 R19 2.79610 0.03683 0.03089 -0.01680 0.01408 2.81018 R20 2.63225 -0.00391 0.01058 0.08765 0.09715 2.72940 R21 2.62164 0.02395 0.00783 -0.05387 -0.04682 2.57482 R22 2.66309 -0.01731 -0.03523 -0.17655 -0.21202 2.45107 R23 2.02793 0.00314 0.00309 -0.01117 -0.00808 2.01985 R24 2.63645 -0.01513 0.01089 0.14032 0.15199 2.78843 R25 2.72676 -0.03614 -0.11328 -0.16187 -0.27515 2.45162 R26 2.62193 -0.00650 -0.02158 -0.04360 -0.06412 2.55781 R27 2.03521 -0.00018 0.00007 -0.00998 -0.00991 2.02530 R28 2.60872 0.00169 0.01620 0.11031 0.12677 2.73549 R29 2.03526 -0.00106 -0.00083 -0.01360 -0.01443 2.02083 R30 2.04545 -0.02234 -0.02549 -0.01226 -0.03775 2.00769 R31 1.90051 -0.00896 -0.02226 -0.00093 -0.02319 1.87732 R32 1.89815 -0.00767 -0.02024 -0.00209 -0.02233 1.87582 A1 1.96158 -0.00432 -0.00524 -0.04339 -0.04642 1.91516 A2 1.96852 -0.00624 -0.01771 -0.05694 -0.07374 1.89478 A3 1.92184 0.00294 0.00250 -0.00805 -0.00634 1.91550 A4 1.81105 0.01061 0.03536 0.09321 0.12732 1.93837 A5 1.93074 -0.00098 0.00353 0.00597 0.00700 1.93774 A6 1.86548 -0.00169 -0.01799 0.01660 -0.00430 1.86117 A7 1.92269 0.00011 0.00121 -0.00283 -0.00162 1.92107 A8 1.93113 -0.00164 -0.00565 -0.00171 -0.00737 1.92376 A9 1.92552 0.00121 0.00645 -0.00457 0.00188 1.92740 A10 1.88637 0.00043 -0.00167 0.00448 0.00280 1.88917 A11 1.90608 -0.00035 -0.00027 0.00224 0.00198 1.90806 A12 1.89124 0.00024 -0.00023 0.00272 0.00248 1.89372 A13 1.88126 0.00806 0.02546 0.03065 0.05612 1.93738 A14 2.16911 -0.06064 -0.10072 -0.04006 -0.14069 2.02842 A15 2.13171 0.05823 0.09508 -0.00219 0.09296 2.22467 A16 1.98191 0.00263 0.00603 0.04235 0.04818 2.03009 A17 2.25396 0.00269 0.00635 -0.08821 -0.08140 2.17256 A18 2.01862 0.00023 -0.01045 0.00558 -0.00523 2.01339 A19 2.01057 -0.00291 0.00407 0.08245 0.08612 2.09669 A20 2.15121 -0.00621 -0.00396 -0.01549 -0.02046 2.13075 A21 1.98203 0.00283 -0.00242 0.06413 0.06203 2.04406 A22 2.14712 0.00357 0.00882 -0.04698 -0.03912 2.10800 A23 2.05731 -0.00084 -0.00024 0.00643 0.00590 2.06321 A24 2.10498 -0.00084 0.00370 0.00965 0.01307 2.11805 A25 2.12001 0.00170 -0.00348 -0.01721 -0.02048 2.09953 A26 2.16330 0.01508 0.03299 -0.02239 0.01018 2.17348 A27 1.97432 -0.00356 -0.01220 0.07528 0.06343 2.03775 A28 2.14469 -0.01150 -0.02005 -0.05305 -0.07274 2.07195 A29 2.06425 -0.02488 -0.03883 0.02095 -0.01869 2.04556 A30 1.97273 0.10793 0.14667 -0.05366 0.09325 2.06598 A31 2.24607 -0.08294 -0.10773 0.03219 -0.07512 2.17095 A32 2.20601 -0.06797 -0.09746 -0.01096 -0.10747 2.09853 A33 1.98552 0.08735 0.12246 -0.01274 0.11064 2.09617 A34 2.09159 -0.01928 -0.02496 0.02357 -0.00313 2.08846 A35 2.10886 0.01207 0.01875 -0.04841 -0.03075 2.07811 A36 2.11531 -0.00947 0.00088 -0.01238 -0.01080 2.10451 A37 2.05772 -0.00257 -0.01857 0.06022 0.04241 2.10014 A38 2.06198 0.00842 0.01230 0.08785 0.10071 2.16269 A39 2.09797 -0.00283 0.00537 0.05380 0.05888 2.15685 A40 2.12297 -0.00562 -0.01744 -0.14159 -0.15933 1.96364 A41 2.10195 -0.00527 -0.02105 -0.04947 -0.06841 2.03355 A42 2.09345 0.00160 0.00422 -0.01378 -0.01057 2.08288 A43 2.08752 0.00372 0.01706 0.06311 0.07917 2.16669 A44 2.11283 0.00341 0.01593 -0.02597 -0.00853 2.10431 A45 2.08458 -0.00254 -0.00551 0.03787 0.03160 2.11618 A46 2.08573 -0.00086 -0.01037 -0.01190 -0.02303 2.06270 A47 2.08724 0.00102 0.00074 0.01117 0.01148 2.09872 A48 2.07913 0.01267 0.02533 0.02687 0.05241 2.13154 A49 2.11681 -0.01368 -0.02607 -0.03806 -0.06392 2.05289 A50 2.01701 -0.00454 0.07929 -0.02573 0.06850 2.08551 A51 2.01023 -0.00359 0.08013 -0.03304 0.06205 2.07227 A52 1.94470 0.00225 0.08227 -0.00415 0.09462 2.03931 D1 -3.10970 -0.00315 -0.01385 -0.02580 -0.04004 3.13344 D2 1.08870 -0.00271 -0.00898 -0.02847 -0.03784 1.05086 D3 -1.00397 -0.00273 -0.00920 -0.02780 -0.03740 -1.04137 D4 -1.06966 0.00326 0.01569 0.02534 0.04126 -1.02839 D5 3.12875 0.00369 0.02056 0.02268 0.04346 -3.11098 D6 1.03607 0.00367 0.02034 0.02334 0.04390 1.07998 D7 1.01247 -0.00095 -0.01651 0.00352 -0.01282 0.99965 D8 -1.07231 -0.00052 -0.01164 0.00085 -0.01062 -1.08294 D9 3.11820 -0.00054 -0.01186 0.00152 -0.01018 3.10802 D10 -1.05740 -0.00097 -0.00817 -0.00217 -0.01104 -1.06843 D11 3.09378 0.00217 -0.00650 0.03096 0.02598 3.11976 D12 1.09867 -0.00100 -0.00611 -0.03964 -0.04659 1.05208 D13 1.63432 0.00044 -0.01426 -0.02068 -0.03374 1.60057 D14 -1.46273 -0.00007 -0.01378 0.00839 -0.00414 -1.46686 D15 -2.52147 -0.00138 -0.00781 -0.04443 -0.05408 -2.57555 D16 0.66467 -0.00189 -0.00732 -0.01536 -0.02447 0.64020 D17 -0.48018 0.00172 0.00461 0.01279 0.01796 -0.46222 D18 2.70596 0.00121 0.00509 0.04186 0.04757 2.75352 D19 3.09805 0.00986 0.03559 -0.01866 0.01596 3.11401 D20 -0.03375 0.00829 0.03965 0.00334 0.04193 0.00818 D21 -0.01167 0.00096 0.00218 -0.02206 -0.01991 -0.03158 D22 3.13972 -0.00061 0.00624 -0.00005 0.00606 -3.13741 D23 -3.10597 -0.01014 -0.03272 0.03378 0.00110 -3.10487 D24 0.01959 -0.00433 -0.02201 0.00276 -0.02108 -0.00149 D25 0.00451 -0.00387 0.00058 0.03629 0.03672 0.04124 D26 3.13007 0.00194 0.01129 0.00527 0.01454 -3.13857 D27 3.09466 0.00387 0.07185 0.02525 0.09836 -3.09017 D28 0.03174 0.00101 -0.01372 0.00416 -0.00955 0.02219 D29 -0.05669 0.00545 0.06770 0.00298 0.07075 0.01406 D30 -3.11960 0.00259 -0.01786 -0.01811 -0.03716 3.12642 D31 3.14121 -0.00059 0.02305 0.02818 0.05083 -3.09115 D32 -0.04534 -0.00014 0.02276 -0.00043 0.02245 -0.02289 D33 0.07808 -0.00294 -0.06242 0.00554 -0.05646 0.02162 D34 -3.10846 -0.00249 -0.06271 -0.02307 -0.08485 3.08988 D35 3.13953 -0.00223 -0.02243 -0.01442 -0.03570 3.10383 D36 0.04169 -0.00238 -0.07185 -0.00917 -0.08204 -0.04035 D37 0.04410 -0.00269 -0.02202 0.01507 -0.00619 0.03791 D38 -3.05373 -0.00284 -0.07144 0.02032 -0.05253 -3.10626 D39 -0.02109 0.00493 0.00906 -0.03556 -0.02559 -0.04668 D40 3.13941 -0.00405 -0.00425 0.00193 -0.00374 3.13566 D41 3.07258 0.00537 0.06310 -0.03812 0.02496 3.09754 D42 -0.05011 -0.00360 0.04979 -0.00063 0.04681 -0.00330 D43 2.48502 -0.01758 0.30941 -0.15233 0.15703 2.64205 D44 -0.64458 -0.02746 0.29258 -0.14048 0.15232 -0.49226 D45 -0.67466 -0.01006 0.32175 -0.18759 0.13393 -0.54073 D46 2.47892 -0.01994 0.30491 -0.17574 0.12922 2.60814 D47 3.09056 -0.00435 0.03504 -0.00913 0.02490 3.11546 D48 -0.10667 -0.00401 0.07010 -0.01962 0.04910 -0.05757 D49 -0.06368 0.00670 0.05228 -0.02187 0.03030 -0.03337 D50 3.02228 0.00705 0.08733 -0.03237 0.05450 3.07678 D51 -3.08911 0.00245 -0.03545 0.00817 -0.02861 -3.11771 D52 0.05529 -0.00045 -0.03890 0.01596 -0.02375 0.03154 D53 0.06361 -0.00628 -0.05140 0.01941 -0.03249 0.03112 D54 -3.07518 -0.00919 -0.05485 0.02720 -0.02764 -3.10282 D55 0.02201 -0.00232 -0.01928 0.00831 -0.01034 0.01167 D56 -3.09533 -0.00134 -0.04037 0.00742 -0.03405 -3.12938 D57 -3.06573 -0.00242 -0.05337 0.02059 -0.03282 -3.09856 D58 0.10011 -0.00144 -0.07446 0.01970 -0.05654 0.04357 D59 0.01911 -0.00153 -0.01406 0.00650 -0.00724 0.01187 D60 3.13585 0.00106 0.00469 0.00057 0.00544 3.14128 D61 3.13608 -0.00249 0.00735 0.01032 0.01690 -3.13021 D62 -0.03037 0.00010 0.02610 0.00440 0.02957 -0.00079 D63 -0.42805 -0.00301 0.23662 -0.03022 0.20259 -0.22546 D64 -2.73614 0.00222 -0.22520 0.03915 -0.18375 -2.91990 D65 2.73866 -0.00219 0.21477 -0.03451 0.17796 2.91661 D66 0.43057 0.00304 -0.24705 0.03486 -0.20839 0.22218 D67 -0.01894 0.00239 0.01477 -0.00990 0.00480 -0.01414 D68 3.11177 0.00348 0.02418 -0.01094 0.01314 3.12492 D69 -3.13576 -0.00016 -0.00388 -0.00291 -0.00714 3.14028 D70 -0.00505 0.00093 0.00553 -0.00395 0.00120 -0.00385 D71 -0.02286 0.00124 0.01825 -0.00202 0.01577 -0.00709 D72 3.11586 0.00426 0.02175 -0.00988 0.01132 3.12718 D73 3.12962 0.00017 0.00884 -0.00129 0.00735 3.13696 D74 -0.01485 0.00319 0.01234 -0.00915 0.00289 -0.01195 Item Value Threshold Converged? Maximum Force 0.107931 0.000450 NO RMS Force 0.018015 0.000300 NO Maximum Displacement 0.767455 0.001800 NO RMS Displacement 0.208022 0.001200 NO Predicted change in Energy=-7.749615D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 6.927656 -5.032545 2.120806 2 6 0 7.030701 -4.665516 3.588411 3 8 0 6.747456 -6.434568 1.988898 4 8 0 2.804888 -2.063041 0.084570 5 6 0 3.640484 -2.806725 0.535083 6 7 0 4.980797 -2.358329 0.462938 7 6 0 6.043399 -3.042095 0.943300 8 8 0 7.168581 -2.593170 0.904991 9 7 0 5.788730 -4.290651 1.527417 10 6 0 4.511065 -4.759603 1.619309 11 6 0 3.428000 -4.120220 1.142298 12 1 0 7.822196 -4.702610 1.595412 13 1 0 7.177796 -3.588555 3.696008 14 1 0 7.883846 -5.175330 4.046915 15 1 0 5.109139 -1.458044 0.049106 16 1 0 4.379196 -5.696804 2.101648 17 6 0 2.037211 -4.637897 1.237880 18 1 0 6.123914 -4.961187 4.119815 19 1 0 7.504536 -6.920163 2.361007 20 6 0 1.788334 -6.060590 1.227208 21 6 0 0.569009 -6.487876 1.341272 22 6 0 -0.604813 -5.603013 1.469658 23 6 0 -0.362700 -4.271445 1.450433 24 6 0 0.989970 -3.770857 1.327490 25 1 0 2.592823 -6.752390 1.098108 26 1 0 -1.581253 -6.035615 1.559413 27 1 0 -1.159297 -3.561674 1.522753 28 1 0 1.125069 -2.717322 1.303833 29 7 0 0.247486 -7.744661 1.355533 30 1 0 0.919714 -8.424535 1.085729 31 1 0 -0.707934 -7.993972 1.253756 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.516309 0.000000 3 O 1.419697 2.401710 0.000000 4 O 5.473703 6.075135 6.187128 0.000000 5 C 4.274844 4.926610 4.992805 1.205922 0.000000 6 N 3.700030 4.392471 4.697378 2.228213 1.415169 7 C 2.475948 3.256819 3.619094 3.490547 2.448682 8 O 2.736202 3.393284 4.013544 4.471682 3.553858 9 N 1.483128 2.435305 2.393428 3.993415 2.793157 10 C 2.483125 3.199184 2.818430 3.540891 2.397330 11 C 3.746652 4.388652 4.134214 2.395629 1.462576 12 H 1.088622 2.144735 2.075951 5.867141 4.712260 13 H 2.151496 1.092273 3.346521 5.872988 4.807835 14 H 2.155130 1.094529 2.666927 7.154183 5.995780 15 H 4.513978 5.148491 5.586829 2.382614 2.052330 16 H 2.633677 3.210062 2.483076 4.444241 3.369329 17 C 4.985153 5.519121 5.096907 2.923925 2.533299 18 H 2.155720 1.091821 2.664669 5.974812 4.864097 19 H 1.988363 2.610454 0.973365 7.131654 5.931718 20 C 5.316768 5.916410 5.031194 4.280116 3.807510 21 C 6.569479 7.079837 6.212525 5.114452 4.861561 22 C 7.582052 7.979291 7.417341 5.106459 5.168675 23 C 7.360568 7.706401 7.451400 4.095882 4.359903 24 C 6.121872 6.511728 6.378201 2.784854 2.929622 25 H 4.774365 5.500128 4.260926 4.802314 4.121027 26 H 8.586200 8.953197 8.349312 6.098749 6.224269 27 H 8.241355 8.518302 8.425411 4.475381 4.958159 28 H 6.300612 6.625047 6.774840 2.176345 2.631783 29 N 7.250234 7.776817 6.660864 6.358966 6.047213 30 H 6.976557 7.598539 6.224007 6.710052 6.266226 31 H 8.235536 8.741607 7.652125 6.991627 6.806818 6 7 8 9 10 6 N 0.000000 7 C 1.351817 0.000000 8 O 2.244318 1.212038 0.000000 9 N 2.349413 1.401763 2.274389 0.000000 10 C 2.706282 2.398931 3.502296 1.364107 0.000000 11 C 2.444784 2.835889 4.047238 2.398001 1.345131 12 H 3.853790 2.519261 2.313791 2.075889 3.311708 13 H 4.097927 3.027023 2.963216 2.669312 3.577077 14 H 5.404451 4.191702 4.129267 3.394118 4.176333 15 H 0.999120 2.044906 2.502469 3.266636 3.704527 16 H 3.767321 3.340482 4.341106 2.072148 1.062255 17 C 3.802850 4.322373 5.533777 3.778665 2.506043 18 H 4.631883 3.712094 4.127218 2.698609 2.982356 19 H 5.548176 4.379980 4.577741 3.248568 3.765502 20 C 4.947996 5.224700 6.408890 4.384744 3.042954 21 C 6.106431 6.480798 7.675508 5.666387 4.313240 22 C 6.537621 7.143814 8.354858 6.527099 5.187094 23 C 5.760914 6.542675 7.735264 6.151942 4.901062 24 C 4.320808 5.120141 6.304021 4.830968 3.668908 25 H 5.041194 5.069195 6.186596 4.056882 2.814694 26 H 7.601657 8.214382 9.425406 7.573808 6.224799 27 H 6.346022 7.244623 8.406734 6.986166 5.796323 28 H 3.962653 4.942209 6.057931 4.926976 3.966788 29 N 7.225893 7.475070 8.639584 6.531854 5.211358 30 H 7.326604 7.432570 8.549025 6.402453 5.158899 31 H 8.046585 8.378423 9.556662 7.483056 6.150831 11 12 13 14 15 11 C 0.000000 12 H 4.455720 0.000000 13 H 4.567829 2.463508 0.000000 14 H 5.422602 2.497426 1.771863 0.000000 15 H 3.332938 4.503215 4.703010 6.123699 0.000000 16 H 2.076232 3.619247 3.849527 4.042101 4.765798 17 C 1.487085 5.796384 5.793887 6.508660 4.578361 18 H 4.103752 3.053463 1.781684 1.774411 5.465569 19 H 5.093435 2.367400 3.603970 2.455729 6.396683 20 C 2.541801 6.195738 6.422789 6.774193 5.796472 21 C 3.717421 7.473987 7.591239 7.908864 6.897948 22 C 4.309225 8.475908 8.341683 8.881582 7.200554 23 C 3.806209 8.197527 7.897343 8.692770 6.310307 24 C 2.469887 6.900670 6.628144 7.542767 4.893967 25 H 2.761846 5.638728 6.146618 6.259194 5.955027 26 H 5.379158 9.497528 9.342059 9.824248 8.246000 27 H 4.636811 9.053962 8.615734 9.526474 6.774229 28 H 2.701427 6.991273 6.566357 7.697231 4.362675 29 N 4.826771 8.166263 8.413099 8.494646 8.053817 30 H 4.982151 7.858547 8.328496 8.235599 8.194990 31 H 5.667833 9.149476 9.357191 9.463887 8.832207 16 17 18 19 20 16 H 0.000000 17 C 2.711507 0.000000 18 H 2.767340 5.011108 0.000000 19 H 3.366249 6.030074 2.972727 0.000000 20 C 2.758540 1.444336 5.326641 5.890614 0.000000 21 C 3.965033 2.364049 6.395940 7.023409 1.297050 22 C 5.024793 2.822314 7.260237 8.263833 2.448533 23 C 4.994127 2.437015 7.048227 8.350944 2.806745 24 C 3.974347 1.362535 5.964171 7.309299 2.426998 25 H 2.304882 2.190735 4.980735 5.074248 1.068857 26 H 5.994644 3.892336 8.190216 9.163871 3.386016 27 H 5.963958 3.384830 7.858023 9.329744 3.875623 28 H 4.483655 2.127196 6.160612 7.712269 3.409286 29 N 4.671342 3.587330 7.065507 7.372622 2.286215 30 H 4.521131 3.951022 6.948680 6.873817 2.522450 31 H 5.645776 4.335817 8.005387 8.356060 3.157535 21 22 23 24 25 21 C 0.000000 22 C 1.475576 0.000000 23 C 2.406774 1.353536 0.000000 24 C 2.749471 2.433175 1.447557 0.000000 25 H 2.055461 3.418185 3.874834 3.392829 0.000000 26 H 2.208110 1.071744 2.146868 3.434255 4.260220 27 H 3.403327 2.115971 1.069379 2.168233 4.943621 28 H 3.811520 3.368561 2.156444 1.062425 4.298651 29 N 1.297339 2.307833 3.527685 4.042671 2.559585 30 H 1.984677 3.229949 4.361851 4.660483 2.365484 31 H 1.976504 2.402901 3.743671 4.552254 3.529978 26 27 28 29 30 26 H 0.000000 27 H 2.509935 0.000000 28 H 4.289588 2.445237 0.000000 29 N 2.511312 4.416376 5.103623 0.000000 30 H 3.490866 5.306665 5.715070 0.993435 0.000000 31 H 2.165935 4.463334 5.586184 0.992643 1.691997 31 31 H 0.000000 Stoichiometry C12H13N3O3 Framework group C1[X(C12H13N3O3)] Deg. of freedom 87 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 -3.094539 1.403660 0.011521 2 6 0 -3.390525 1.609925 1.484287 3 8 0 -2.560456 2.597060 -0.541734 4 8 0 0.288852 -2.888922 -0.284846 5 6 0 -0.364111 -1.876260 -0.235836 6 7 0 -1.765302 -2.029054 -0.362409 7 6 0 -2.654574 -1.012781 -0.300836 8 8 0 -3.850584 -1.199259 -0.362658 9 7 0 -2.138047 0.278396 -0.124762 10 6 0 -0.793614 0.470066 0.003897 11 6 0 0.126278 -0.508864 -0.065904 12 1 0 -4.003338 1.104904 -0.508024 13 1 0 -3.809603 0.697256 1.913786 14 1 0 -4.119500 2.415934 1.614437 15 1 0 -2.084887 -2.969080 -0.474025 16 1 0 -0.466276 1.467233 0.167889 17 6 0 1.591865 -0.295230 0.067647 18 1 0 -2.478900 1.877005 2.022506 19 1 0 -3.196566 3.330262 -0.469502 20 6 0 2.188782 0.945478 -0.368750 21 6 0 3.464880 1.119263 -0.214761 22 6 0 4.367822 0.111688 0.374145 23 6 0 3.802361 -1.057958 0.753938 24 6 0 2.379806 -1.273699 0.595139 25 1 0 1.594224 1.699281 -0.838577 26 1 0 5.412456 0.332719 0.466447 27 1 0 4.388854 -1.846570 1.175468 28 1 0 1.987534 -2.213965 0.896420 29 7 0 4.088668 2.202317 -0.562569 30 1 0 3.628872 2.867706 -1.139422 31 1 0 5.080823 2.192944 -0.592258 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7252133 0.2563047 0.2004341 Standard basis: 6-31G(d) (6D, 7F) There are 296 symmetry adapted cartesian basis functions of A symmetry. There are 296 symmetry adapted basis functions of A symmetry. 296 basis functions, 556 primitive gaussians, 296 cartesian basis functions 65 alpha electrons 65 beta electrons nuclear repulsion energy 1295.4039983856 Hartrees. NAtoms= 31 NActive= 31 NUniq= 31 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= 296 RedAO= T EigKep= 4.36D-04 NBF= 296 NBsUse= 296 1.00D-06 EigRej= -1.00D+00 NBFU= 296 Lowest energy guess from the checkpoint file: "gau.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999924 -0.005627 0.002142 -0.010763 Ang= -1.41 deg. B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999957 0.000820 -0.008866 0.002538 Ang= 1.06 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) = -849.930472948 A.U. after 15 cycles NFock= 15 Conv=0.92D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.010065555 -0.000674167 0.007874872 2 6 0.004071098 0.003661035 0.008026025 3 8 0.005156088 0.006278600 -0.001974306 4 8 0.014028974 -0.012215437 0.006026964 5 6 0.001946665 0.032981090 -0.019695739 6 7 -0.029599571 -0.030565660 0.010890714 7 6 0.043655196 0.001075129 0.007920448 8 8 -0.018602479 -0.008048961 -0.000362681 9 7 0.005267742 0.001186822 -0.012700825 10 6 -0.017183045 0.003297795 -0.005501293 11 6 0.002733003 0.004017364 0.000962693 12 1 -0.009670991 -0.003146987 0.000509114 13 1 -0.000676774 -0.006589651 0.000316830 14 1 -0.004598362 0.003045130 -0.001565136 15 1 0.005506338 -0.002280195 0.001900480 16 1 0.005783909 -0.006950411 0.003481148 17 6 0.002936162 -0.013781766 -0.000919573 18 1 0.004620198 0.001382551 -0.002173263 19 1 -0.019353110 0.019577044 -0.009603725 20 6 0.074265416 0.063808088 -0.004875942 21 6 -0.104363462 0.051360896 0.010117987 22 6 0.046250129 0.004613810 -0.003896624 23 6 0.023056299 0.000974998 -0.002350206 24 6 -0.030650134 -0.010924945 0.006559369 25 1 0.004943613 -0.002667013 -0.000769728 26 1 -0.002094405 0.000350874 0.000186030 27 1 -0.004090898 0.003043519 0.000567064 28 1 0.001628344 0.002443425 0.000911827 29 7 -0.014908046 -0.096111926 0.003092275 30 1 -0.003028525 -0.003856640 -0.000772243 31 1 0.002905072 -0.005284410 -0.002182556 ------------------------------------------------------------------- Cartesian Forces: Max 0.104363462 RMS 0.022023331 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.105689623 RMS 0.014219030 Search for a local minimum. Step number 8 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Iteration 1 RMS(Cart)= 0.20439948 RMS(Int)= 0.01206726 Iteration 2 RMS(Cart)= 0.01528780 RMS(Int)= 0.00013737 Iteration 3 RMS(Cart)= 0.00011233 RMS(Int)= 0.00000004 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000000 Update second derivatives using D2CorX and points 4 5 7 6 ITU= 0 -1 1 1 0 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.90056. Iteration 1 RMS(Cart)= 0.26865093 RMS(Int)= 0.02549018 Iteration 2 RMS(Cart)= 0.10235826 RMS(Int)= 0.00753864 Iteration 3 RMS(Cart)= 0.00465944 RMS(Int)= 0.00722119 Iteration 4 RMS(Cart)= 0.00003594 RMS(Int)= 0.00722111 Iteration 5 RMS(Cart)= 0.00000150 RMS(Int)= 0.00722111 Iteration 6 RMS(Cart)= 0.00000007 RMS(Int)= 0.00722111 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88088 -0.00228 -0.00800 0.00000 -0.02348 2.85741 R2 2.62744 0.01008 0.00971 0.00000 0.06510 2.69254 R3 2.75242 0.00643 0.01528 0.00000 0.06556 2.81799 R4 2.03412 0.00095 0.00223 0.00000 0.02531 2.05943 R5 2.04394 0.00127 0.00225 0.00000 0.02241 2.06635 R6 2.05170 0.00024 0.00109 0.00000 0.01776 2.06945 R7 2.04666 0.00123 0.00237 0.00000 0.01895 2.06562 R8 1.78444 0.00456 0.00607 0.00000 0.06102 1.84546 R9 2.26327 -0.01092 -0.00481 0.00000 0.01079 2.27405 R10 2.62800 -0.00643 0.00659 0.00000 0.05273 2.68073 R11 2.72976 0.05968 0.05407 0.00000 0.08791 2.81767 R12 2.58322 -0.00504 -0.00838 0.00000 -0.03688 2.54634 R13 1.88451 0.00194 0.00238 0.00000 0.00594 1.89044 R14 2.26658 -0.00291 -0.00248 0.00000 0.02136 2.28794 R15 2.58833 -0.00332 0.00425 0.00000 0.06518 2.65351 R16 2.60437 -0.00023 -0.00772 0.00000 -0.03417 2.57021 R17 2.53460 -0.00373 0.00083 0.00000 0.00800 2.54259 R18 2.01317 0.00331 0.00183 0.00000 -0.00396 2.00920 R19 2.79610 0.03683 0.03089 0.00000 0.04497 2.84107 R20 2.63225 -0.00391 0.01058 0.00000 0.10745 2.73970 R21 2.62164 0.02395 0.00783 0.00000 -0.03914 2.58250 R22 2.66309 -0.01731 -0.03523 0.00000 -0.24738 2.41571 R23 2.02793 0.00314 0.00309 0.00000 -0.00499 2.02294 R24 2.63645 -0.01513 0.01089 0.00000 0.16302 2.79947 R25 2.72676 -0.03614 -0.11328 0.00000 -0.38843 2.33834 R26 2.62193 -0.00650 -0.02158 0.00000 -0.08541 2.53652 R27 2.03521 -0.00018 0.00007 0.00000 -0.00984 2.02537 R28 2.60872 0.00169 0.01620 0.00000 0.14310 2.75182 R29 2.03526 -0.00106 -0.00083 0.00000 -0.01526 2.02000 R30 2.04545 -0.02234 -0.02549 0.00000 -0.06324 1.98220 R31 1.90051 -0.00896 -0.02226 0.00000 -0.04545 1.85506 R32 1.89815 -0.00767 -0.02024 0.00000 -0.04257 1.85558 A1 1.96158 -0.00432 -0.00524 0.00000 -0.05049 1.91109 A2 1.96852 -0.00624 -0.01771 0.00000 -0.09149 1.87703 A3 1.92184 0.00294 0.00250 0.00000 -0.00495 1.91689 A4 1.81105 0.01061 0.03536 0.00000 0.16266 1.97371 A5 1.93074 -0.00098 0.00353 0.00000 0.01040 1.94114 A6 1.86548 -0.00169 -0.01799 0.00000 -0.02373 1.84174 A7 1.92269 0.00011 0.00121 0.00000 -0.00042 1.92227 A8 1.93113 -0.00164 -0.00565 0.00000 -0.01302 1.91810 A9 1.92552 0.00121 0.00645 0.00000 0.00833 1.93385 A10 1.88637 0.00043 -0.00167 0.00000 0.00111 1.88748 A11 1.90608 -0.00035 -0.00027 0.00000 0.00171 1.90779 A12 1.89124 0.00024 -0.00023 0.00000 0.00227 1.89351 A13 1.88126 0.00806 0.02546 0.00000 0.08158 1.96284 A14 2.16911 -0.06064 -0.10072 0.00000 -0.24163 1.92748 A15 2.13171 0.05823 0.09508 0.00000 0.18743 2.31914 A16 1.98191 0.00263 0.00603 0.00000 0.05408 2.03599 A17 2.25396 0.00269 0.00635 0.00000 -0.07456 2.17940 A18 2.01862 0.00023 -0.01045 0.00000 -0.01593 2.00269 A19 2.01057 -0.00291 0.00407 0.00000 0.08981 2.10038 A20 2.15121 -0.00621 -0.00396 0.00000 -0.02755 2.12366 A21 1.98203 0.00283 -0.00242 0.00000 0.05798 2.04000 A22 2.14712 0.00357 0.00882 0.00000 -0.03353 2.11359 A23 2.05731 -0.00084 -0.00024 0.00000 0.00519 2.06250 A24 2.10498 -0.00084 0.00370 0.00000 0.01627 2.12125 A25 2.12001 0.00170 -0.00348 0.00000 -0.02298 2.09703 A26 2.16330 0.01508 0.03299 0.00000 0.04295 2.20625 A27 1.97432 -0.00356 -0.01220 0.00000 0.05025 2.02457 A28 2.14469 -0.01150 -0.02005 0.00000 -0.09356 2.05113 A29 2.06425 -0.02488 -0.03883 0.00000 -0.05730 2.00695 A30 1.97273 0.10793 0.14667 0.00000 0.23986 2.21258 A31 2.24607 -0.08294 -0.10773 0.00000 -0.18274 2.06333 A32 2.20601 -0.06797 -0.09746 0.00000 -0.20465 2.00136 A33 1.98552 0.08735 0.12246 0.00000 0.23337 2.21889 A34 2.09159 -0.01928 -0.02496 0.00000 -0.02869 2.06290 A35 2.10886 0.01207 0.01875 0.00000 -0.01278 2.09608 A36 2.11531 -0.00947 0.00088 0.00000 -0.00985 2.10547 A37 2.05772 -0.00257 -0.01857 0.00000 0.02391 2.08164 A38 2.06198 0.00842 0.01230 0.00000 0.11270 2.17468 A39 2.09797 -0.00283 0.00537 0.00000 0.06417 2.16214 A40 2.12297 -0.00562 -0.01744 0.00000 -0.17679 1.94618 A41 2.10195 -0.00527 -0.02105 0.00000 -0.08921 2.01275 A42 2.09345 0.00160 0.00422 0.00000 -0.00655 2.08689 A43 2.08752 0.00372 0.01706 0.00000 0.09600 2.18352 A44 2.11283 0.00341 0.01593 0.00000 0.00766 2.12049 A45 2.08458 -0.00254 -0.00551 0.00000 0.02592 2.11050 A46 2.08573 -0.00086 -0.01037 0.00000 -0.03356 2.05217 A47 2.08724 0.00102 0.00074 0.00000 0.01206 2.09930 A48 2.07913 0.01267 0.02533 0.00000 0.07783 2.15696 A49 2.11681 -0.01368 -0.02607 0.00000 -0.08990 2.02692 A50 2.01701 -0.00454 0.07929 0.00000 0.09590 2.11291 A51 2.01023 -0.00359 0.08013 0.00000 0.09028 2.10051 A52 1.94470 0.00225 0.08227 0.00000 0.12499 2.06969 D1 3.17349 -0.00315 -0.01385 0.00000 -0.05398 3.11950 D2 1.08870 -0.00271 -0.00898 0.00000 -0.04692 1.04178 D3 -1.00397 -0.00273 -0.00920 0.00000 -0.04669 -1.05066 D4 -1.06966 0.00326 0.01569 0.00000 0.05697 -1.01268 D5 -3.15444 0.00369 0.02056 0.00000 0.06403 -3.09041 D6 1.03607 0.00367 0.02034 0.00000 0.06426 1.10034 D7 1.01247 -0.00095 -0.01651 0.00000 -0.02925 0.98321 D8 -1.07231 -0.00052 -0.01164 0.00000 -0.02219 -1.09451 D9 3.11820 -0.00054 -0.01186 0.00000 -0.02196 3.09624 D10 -1.05740 -0.00097 -0.00817 0.00000 -0.01913 -1.07653 D11 3.09378 0.00217 -0.00650 0.00000 0.02015 3.11393 D12 1.09867 -0.00100 -0.00611 0.00000 -0.05344 1.04522 D13 1.63432 0.00044 -0.01426 0.00000 -0.04693 1.58739 D14 -1.46273 -0.00007 -0.01378 0.00000 -0.01701 -1.47974 D15 -2.52147 -0.00138 -0.00781 0.00000 -0.06219 -2.58367 D16 0.66467 -0.00189 -0.00732 0.00000 -0.03228 0.63239 D17 -0.48018 0.00172 0.00461 0.00000 0.02207 -0.45811 D18 2.70596 0.00121 0.00509 0.00000 0.05198 2.75794 D19 3.09805 0.00986 0.03559 0.00000 0.04640 -3.13874 D20 -0.03375 0.00829 0.03965 0.00000 0.07719 0.04344 D21 -0.01167 0.00096 0.00218 0.00000 -0.01722 -0.02889 D22 -3.14347 -0.00061 0.00624 0.00000 0.01358 -3.12989 D23 -3.10597 -0.01014 -0.03272 0.00000 -0.03523 -3.14121 D24 0.01959 -0.00433 -0.02201 0.00000 -0.04692 -0.02734 D25 0.00451 -0.00387 0.00058 0.00000 0.03646 0.04098 D26 -3.15311 0.00194 0.01129 0.00000 0.02477 -3.12834 D27 -3.18853 0.00387 0.07185 0.00000 0.17035 -3.01817 D28 0.03174 0.00101 -0.01372 0.00000 -0.02396 0.00779 D29 -0.05669 0.00545 0.06770 0.00000 0.13740 0.08071 D30 3.16358 0.00259 -0.01786 0.00000 -0.05691 3.10667 D31 -3.14198 -0.00059 0.02305 0.00000 0.07410 -3.06788 D32 -0.04534 -0.00014 0.02276 0.00000 0.04566 0.00032 D33 0.07808 -0.00294 -0.06242 0.00000 -0.11929 -0.04121 D34 3.17472 -0.00249 -0.06271 0.00000 -0.14773 3.02699 D35 3.13953 -0.00223 -0.02243 0.00000 -0.05681 3.08272 D36 0.04169 -0.00238 -0.07185 0.00000 -0.15563 -0.11393 D37 0.04410 -0.00269 -0.02202 0.00000 -0.02707 0.01704 D38 -3.05373 -0.00284 -0.07144 0.00000 -0.12588 3.10357 D39 -0.02109 0.00493 0.00906 0.00000 -0.01636 -0.03745 D40 3.13941 -0.00405 -0.00425 0.00000 -0.01006 3.12934 D41 3.07258 0.00537 0.06310 0.00000 0.08736 -3.12324 D42 -0.05011 -0.00360 0.04979 0.00000 0.09366 0.04355 D43 2.48502 -0.01758 0.30941 0.00000 0.46617 2.95119 D44 -0.64458 -0.02746 0.29258 0.00000 0.44484 -0.19975 D45 -0.67466 -0.01006 0.32175 0.00000 0.45574 -0.21892 D46 2.47892 -0.01994 0.30491 0.00000 0.43441 2.91333 D47 3.09056 -0.00435 0.03504 0.00000 0.06111 -3.13151 D48 -0.10667 -0.00401 0.07010 0.00000 0.11948 0.01281 D49 -0.06368 0.00670 0.05228 0.00000 0.08221 0.01853 D50 3.02228 0.00705 0.08733 0.00000 0.14058 -3.12033 D51 -3.08911 0.00245 -0.03545 0.00000 -0.06321 3.13087 D52 0.05529 -0.00045 -0.03890 0.00000 -0.06203 -0.00673 D53 0.06361 -0.00628 -0.05140 0.00000 -0.08396 -0.02036 D54 -3.07518 -0.00919 -0.05485 0.00000 -0.08278 3.12523 D55 0.02201 -0.00232 -0.01928 0.00000 -0.02912 -0.00711 D56 -3.09533 -0.00134 -0.04037 0.00000 -0.07597 3.11188 D57 -3.06573 -0.00242 -0.05337 0.00000 -0.08566 3.13179 D58 0.10011 -0.00144 -0.07446 0.00000 -0.13251 -0.03240 D59 0.01911 -0.00153 -0.01406 0.00000 -0.02142 -0.00232 D60 3.13585 0.00106 0.00469 0.00000 0.00970 -3.13764 D61 -3.14710 -0.00249 0.00735 0.00000 0.02336 -3.12374 D62 -0.03037 0.00010 0.02610 0.00000 0.05448 0.02412 D63 -0.42805 -0.00301 0.23662 0.00000 0.43822 0.01017 D64 -2.73614 0.00222 -0.22520 0.00000 -0.40933 3.13771 D65 2.73866 -0.00219 0.21477 0.00000 0.39310 3.13176 D66 0.43057 0.00304 -0.24705 0.00000 -0.45445 -0.02388 D67 -0.01894 0.00239 0.01477 0.00000 0.01933 0.00039 D68 3.11177 0.00348 0.02418 0.00000 0.03771 -3.13370 D69 3.14742 -0.00016 -0.00388 0.00000 -0.01210 3.13532 D70 -0.00505 0.00093 0.00553 0.00000 0.00628 0.00123 D71 -0.02286 0.00124 0.01825 0.00000 0.03424 0.01138 D72 3.11586 0.00426 0.02175 0.00000 0.03341 -3.13392 D73 3.12962 0.00017 0.00884 0.00000 0.01609 -3.13747 D74 -0.01485 0.00319 0.01234 0.00000 0.01526 0.00042 Item Value Threshold Converged? Maximum Force 0.105690 0.000450 NO RMS Force 0.014219 0.000300 NO Maximum Displacement 1.348656 0.001800 NO RMS Displacement 0.347153 0.001200 NO Predicted change in Energy=-5.816351D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 6.756777 -5.185358 1.995756 2 6 0 6.854784 -4.937778 3.484201 3 8 0 6.478318 -6.562700 1.760089 4 8 0 3.088530 -1.554937 0.202317 5 6 0 3.731789 -2.483135 0.617992 6 7 0 5.116309 -2.174804 0.597902 7 6 0 6.096998 -3.008050 0.997423 8 8 0 7.248902 -2.643373 1.074781 9 7 0 5.705119 -4.275697 1.457006 10 6 0 4.388425 -4.615437 1.484434 11 6 0 3.357269 -3.848303 1.086257 12 1 0 7.682990 -4.881223 1.508621 13 1 0 7.090655 -3.887500 3.676408 14 1 0 7.654950 -5.550851 3.912144 15 1 0 5.334625 -1.248635 0.289182 16 1 0 4.168679 -5.603344 1.810311 17 6 0 1.969004 -4.417184 1.183180 18 1 0 5.916719 -5.194687 3.983047 19 1 0 7.184362 -7.148661 2.094536 20 6 0 1.915935 -5.844216 1.433474 21 6 0 0.787297 -6.437634 1.523923 22 6 0 -0.527901 -5.767448 1.398664 23 6 0 -0.479314 -4.444363 1.177830 24 6 0 0.789031 -3.736871 1.071673 25 1 0 2.816341 -6.411972 1.546964 26 1 0 -1.426439 -6.344180 1.492074 27 1 0 -1.375829 -3.870461 1.080201 28 1 0 0.728837 -2.702934 0.905482 29 7 0 0.660635 -7.655068 1.705467 30 1 0 1.445250 -8.237478 1.799407 31 1 0 -0.233050 -8.056717 1.770251 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512075 0.000000 3 O 1.424833 2.398887 0.000000 4 O 5.463736 6.033162 6.244599 0.000000 5 C 4.283783 4.898319 5.048828 1.203378 0.000000 6 N 3.702508 4.357412 4.739133 2.156991 1.418579 7 C 2.484481 3.237616 3.655490 3.434328 2.452288 8 O 2.748103 3.350363 4.052724 4.388004 3.550270 9 N 1.491214 2.422726 2.433122 3.977853 2.794862 10 C 2.489046 3.191535 2.869751 3.563736 2.393450 11 C 3.764513 4.378322 4.190818 2.472468 1.491047 12 H 1.089803 2.142905 2.083708 5.820624 4.707020 13 H 2.149535 1.093464 3.347227 5.790264 4.754801 14 H 2.147753 1.095107 2.653232 7.112126 5.971057 15 H 4.520255 5.111635 5.631243 2.268548 2.049681 16 H 2.628185 3.234200 2.501464 4.487980 3.368710 17 C 4.916619 5.425547 5.026926 3.226127 2.677200 18 H 2.157571 1.093077 2.669906 5.961573 4.842523 19 H 2.011752 2.632070 0.976577 7.186521 5.988955 20 C 4.917723 5.423960 4.630144 4.613962 3.906303 21 C 6.117640 6.550317 5.697292 5.557252 5.012864 22 C 7.332250 7.716337 7.060465 5.679355 5.435175 23 C 7.319774 7.704012 7.296234 4.693605 4.679020 24 C 6.210156 6.637456 6.389618 3.286992 3.230713 25 H 4.151269 4.715417 3.671270 5.047074 4.139661 26 H 8.280192 8.632797 7.912317 6.707106 6.502230 27 H 8.288937 8.640681 8.330548 5.105177 5.312821 28 H 6.609628 7.012243 6.977441 2.716706 3.024679 29 N 6.583820 6.993929 5.919603 6.735410 6.112568 30 H 6.129136 6.556646 5.304545 7.064519 6.303687 31 H 7.559976 7.931128 6.875656 7.467560 6.936315 6 7 8 9 10 6 N 0.000000 7 C 1.347466 0.000000 8 O 2.234932 1.210726 0.000000 9 N 2.344889 1.404178 2.279001 0.000000 10 C 2.696746 2.395849 3.498454 1.360094 0.000000 11 C 2.476552 2.867059 4.073916 2.415061 1.345482 12 H 3.839526 2.507084 2.320479 2.069131 3.305357 13 H 4.038386 2.989606 2.888141 2.645024 3.554812 14 H 5.369040 4.169970 4.082761 3.384607 4.175998 15 H 1.000380 2.044104 2.495379 3.265606 3.695846 16 H 3.758035 3.333880 4.334768 2.061096 1.063224 17 C 3.908497 4.365833 5.570950 3.748807 2.446152 18 H 4.606469 3.705109 4.091690 2.696331 2.985679 19 H 5.590707 4.419353 4.619707 3.293711 3.821873 20 C 4.940158 5.071022 6.230136 4.101063 2.761468 21 C 6.145696 6.342884 7.506696 5.372469 4.036098 22 C 6.738354 7.187807 8.387098 6.409311 5.050223 23 C 6.066153 6.733752 7.935963 6.193028 4.880385 24 C 4.624916 5.358284 6.551769 4.960517 3.727987 25 H 4.913671 4.759348 5.837199 3.593995 2.388074 26 H 7.809659 8.244789 9.440955 7.425561 6.066404 27 H 6.727237 7.522881 8.711587 7.102536 5.826235 28 H 4.429835 5.377611 6.522535 5.247965 4.169585 29 N 7.149338 7.186804 8.301815 6.076899 4.815043 30 H 7.188623 7.044775 8.093298 5.827472 4.677678 31 H 8.036600 8.133622 9.261078 7.046707 5.769067 11 12 13 14 15 11 C 0.000000 12 H 4.467346 0.000000 13 H 4.544072 2.457163 0.000000 14 H 5.417968 2.495218 1.772213 0.000000 15 H 3.362074 4.494168 4.639025 6.084310 0.000000 16 H 2.064658 3.600397 3.868382 4.071185 4.757810 17 C 1.503430 5.742028 5.720844 6.407998 4.708115 18 H 4.093278 3.056266 1.783505 1.775762 5.436433 19 H 5.153216 2.394411 3.625779 2.465390 6.441362 20 C 2.486297 5.847386 5.969691 6.258287 5.840909 21 C 3.674363 7.069175 7.132229 7.324933 7.009172 22 C 4.344568 8.259312 8.170968 8.562918 7.484641 23 C 3.883690 8.180677 7.991083 8.652575 6.693599 24 C 2.570696 7.001938 6.820395 7.648506 5.240805 25 H 2.660311 5.101857 5.401597 5.454150 5.880801 26 H 5.410910 9.226170 9.129484 9.431741 8.551229 27 H 4.733154 9.125096 8.855615 9.612418 7.247750 28 H 2.872839 7.312248 7.039457 8.069802 4.869096 29 N 4.706031 7.552910 7.708718 7.630046 8.055709 30 H 4.840378 7.089317 7.369941 7.088159 8.139530 31 H 5.573956 8.533223 8.640165 8.549129 8.918663 16 17 18 19 20 16 H 0.000000 17 C 2.576594 0.000000 18 H 2.818408 4.901859 0.000000 19 H 3.400460 5.957474 2.998568 0.000000 20 C 2.296710 1.449788 4.788369 5.467622 0.000000 21 C 3.494539 2.365323 5.822644 6.461702 1.278339 22 C 4.717441 2.846784 6.967081 7.865811 2.445290 23 C 4.831885 2.448475 7.024348 8.178356 2.786066 24 C 3.930818 1.366600 6.074085 7.320301 2.416964 25 H 1.597513 2.197611 4.126576 4.463424 1.070493 26 H 5.652915 3.916345 7.838893 8.669258 3.380068 27 H 5.854700 3.390784 7.959983 9.222382 3.854377 28 H 4.589511 2.133960 6.526435 7.927934 3.399358 29 N 4.065334 3.531077 6.234362 6.554909 2.220123 30 H 3.788911 3.904958 5.832743 5.848933 2.466405 31 H 5.039430 4.294169 7.134938 7.479821 3.102695 21 22 23 24 25 21 C 0.000000 22 C 1.481413 0.000000 23 C 2.386884 1.342267 0.000000 24 C 2.738367 2.442228 1.456198 0.000000 25 H 2.029337 3.409011 3.856045 3.389992 0.000000 26 H 2.215936 1.071781 2.145949 3.447187 4.243676 27 H 3.386205 2.102132 1.068941 2.168994 4.924574 28 H 3.786010 3.348711 2.136909 1.048937 4.304200 29 N 1.237395 2.251634 3.447682 3.971202 2.493488 30 H 1.936035 3.186686 4.298607 4.606048 2.296974 31 H 1.929563 2.337898 3.668884 4.493743 3.471862 26 27 28 29 30 26 H 0.000000 27 H 2.508283 0.000000 28 H 4.271765 2.413144 0.000000 29 N 2.473831 4.342970 5.016798 0.000000 30 H 3.453351 5.248484 5.651861 0.981656 0.000000 31 H 2.105788 4.393956 5.507817 0.981932 1.688258 31 31 H 0.000000 Stoichiometry C12H13N3O3 Framework group C1[X(C12H13N3O3)] Deg. of freedom 87 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 -2.825132 1.570453 -0.078968 2 6 0 -3.057522 1.878269 1.383090 3 8 0 -2.180636 2.678216 -0.701572 4 8 0 -0.166888 -3.202940 -0.108419 5 6 0 -0.560718 -2.065854 -0.101296 6 7 0 -1.974776 -2.030738 -0.208880 7 6 0 -2.717935 -0.906979 -0.232222 8 8 0 -3.927641 -0.943933 -0.198997 9 7 0 -2.027095 0.312884 -0.152291 10 6 0 -0.670394 0.324672 -0.057000 11 6 0 0.138815 -0.750221 -0.046657 12 1 0 -3.773984 1.342481 -0.564127 13 1 0 -3.572249 1.043325 1.866399 14 1 0 -3.686536 2.769344 1.480996 15 1 0 -2.415349 -2.928563 -0.232706 16 1 0 -0.212924 1.284229 -0.036568 17 6 0 1.621762 -0.522756 0.050443 18 1 0 -2.110336 2.064516 1.895894 19 1 0 -2.721639 3.490634 -0.670018 20 6 0 2.038716 0.849347 -0.162555 21 6 0 3.278445 1.157415 -0.114427 22 6 0 4.373603 0.198131 0.159413 23 6 0 3.987067 -1.070319 0.367513 24 6 0 2.583340 -1.455033 0.322144 25 1 0 1.316461 1.614732 -0.358743 26 1 0 5.387169 0.545644 0.184554 27 1 0 4.703175 -1.834955 0.580014 28 1 0 2.375503 -2.466960 0.504014 29 7 0 3.714095 2.298057 -0.315154 30 1 0 3.108185 3.043098 -0.518710 31 1 0 4.678001 2.477554 -0.261702 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6745365 0.2739431 0.2025859 Standard basis: 6-31G(d) (6D, 7F) There are 296 symmetry adapted cartesian basis functions of A symmetry. There are 296 symmetry adapted basis functions of A symmetry. 296 basis functions, 556 primitive gaussians, 296 cartesian basis functions 65 alpha electrons 65 beta electrons nuclear repulsion energy 1297.3825640161 Hartrees. NAtoms= 31 NActive= 31 NUniq= 31 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= 296 RedAO= T EigKep= 4.04D-04 NBF= 296 NBsUse= 296 1.00D-06 EigRej= -1.00D+00 NBFU= 296 Lowest energy guess from the checkpoint file: "gau.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999976 -0.001257 -0.004902 0.004804 Ang= -0.80 deg. B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999824 0.005781 -0.007817 0.016051 Ang= 2.15 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) = -849.888292651 A.U. after 15 cycles NFock= 15 Conv=0.66D-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 0.012565782 0.000644152 0.007992993 2 6 0.006379046 0.002589731 0.011756244 3 8 0.001546622 0.008225152 -0.004174875 4 8 -0.025687080 -0.024645264 0.010854294 5 6 0.010962402 0.034012612 -0.020503767 6 7 -0.024389798 -0.044018581 0.010684946 7 6 0.040145935 0.005040780 0.024171238 8 8 -0.012926088 -0.011113371 -0.007636261 9 7 0.005414681 -0.003607366 -0.017330278 10 6 -0.005258567 0.001853145 -0.006103460 11 6 0.001859863 0.018292590 0.000947033 12 1 -0.009719935 -0.004291366 0.001105639 13 1 -0.001601857 -0.007487839 -0.000523414 14 1 -0.004685434 0.003717055 -0.000813812 15 1 0.003606446 -0.004749561 0.002079543 16 1 0.015016278 0.002928343 0.005507043 17 6 0.005974214 -0.012975493 0.001348736 18 1 0.005255291 0.001169960 -0.002957003 19 1 -0.018068898 0.026835271 -0.008330550 20 6 0.084745912 0.085731191 -0.013201732 21 6 -0.128576642 0.099418633 -0.017698641 22 6 0.046791534 0.014117674 -0.000821937 23 6 0.019908625 0.012900272 -0.000555439 24 6 -0.013633205 -0.022744028 0.002202140 25 1 -0.007654028 -0.005262581 -0.004162194 26 1 -0.002180076 0.000547642 -0.000561165 27 1 -0.004647891 0.003519439 -0.000844359 28 1 0.006106521 0.019328061 -0.004311785 29 7 -0.008948328 -0.174866016 0.028152817 30 1 0.006213604 -0.013402422 0.001921562 31 1 -0.004514927 -0.011707816 0.001806443 ------------------------------------------------------------------- Cartesian Forces: Max 0.174866016 RMS 0.030921394 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.202169766 RMS 0.023287804 Search for a local minimum. Step number 9 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 9 6 ITU= 0 0 -1 1 1 0 1 1 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.03094088 RMS(Int)= 0.00013421 Iteration 2 RMS(Cart)= 0.00029152 RMS(Int)= 0.00000384 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000384 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85741 0.00769 0.00000 0.00190 0.00190 2.85931 R2 2.69254 -0.02859 0.00000 -0.00707 -0.00707 2.68547 R3 2.81799 -0.02356 0.00000 -0.00583 -0.00583 2.81216 R4 2.05943 -0.00995 0.00000 -0.00246 -0.00246 2.05697 R5 2.06635 -0.00763 0.00000 -0.00189 -0.00189 2.06446 R6 2.06945 -0.00582 0.00000 -0.00144 -0.00144 2.06801 R7 2.06562 -0.00613 0.00000 -0.00152 -0.00152 2.06410 R8 1.84546 -0.03202 0.00000 -0.00792 -0.00792 1.83754 R9 2.27405 -0.00903 0.00000 -0.00223 -0.00223 2.27182 R10 2.68073 -0.00594 0.00000 -0.00147 -0.00147 2.67926 R11 2.81767 -0.02312 0.00000 -0.00572 -0.00572 2.81195 R12 2.54634 0.00386 0.00000 0.00096 0.00096 2.54730 R13 1.89044 -0.00425 0.00000 -0.00105 -0.00105 1.88939 R14 2.28794 -0.01613 0.00000 -0.00399 -0.00399 2.28395 R15 2.65351 -0.02650 0.00000 -0.00655 -0.00655 2.64696 R16 2.57021 0.00332 0.00000 0.00082 0.00082 2.57103 R17 2.54259 0.00617 0.00000 0.00153 0.00152 2.54412 R18 2.00920 -0.00414 0.00000 -0.00102 -0.00102 2.00818 R19 2.84107 0.00199 0.00000 0.00049 0.00049 2.84156 R20 2.73970 -0.00251 0.00000 -0.00062 -0.00063 2.73907 R21 2.58250 -0.00879 0.00000 -0.00217 -0.00218 2.58032 R22 2.41571 0.12271 0.00000 0.03035 0.03035 2.44606 R23 2.02294 -0.00409 0.00000 -0.00101 -0.00101 2.02193 R24 2.79947 -0.02419 0.00000 -0.00598 -0.00597 2.79349 R25 2.33834 0.20217 0.00000 0.05000 0.05000 2.38834 R26 2.53652 0.00758 0.00000 0.00187 0.00188 2.53840 R27 2.02537 0.00148 0.00000 0.00037 0.00037 2.02574 R28 2.75182 -0.02253 0.00000 -0.00557 -0.00557 2.74624 R29 2.02000 0.00586 0.00000 0.00145 0.00145 2.02146 R30 1.98220 0.01938 0.00000 0.00479 0.00479 1.98700 R31 1.85506 0.01310 0.00000 0.00324 0.00324 1.85830 R32 1.85558 0.00902 0.00000 0.00223 0.00223 1.85781 A1 1.91109 0.01063 0.00000 0.00263 0.00264 1.91372 A2 1.87703 0.01846 0.00000 0.00457 0.00457 1.88160 A3 1.91689 -0.00493 0.00000 -0.00122 -0.00122 1.91567 A4 1.97371 -0.02866 0.00000 -0.00709 -0.00709 1.96662 A5 1.94114 0.00335 0.00000 0.00083 0.00082 1.94196 A6 1.84174 0.00136 0.00000 0.00034 0.00033 1.84208 A7 1.92227 0.00099 0.00000 0.00024 0.00024 1.92251 A8 1.91810 0.00222 0.00000 0.00055 0.00055 1.91865 A9 1.93385 -0.00098 0.00000 -0.00024 -0.00024 1.93361 A10 1.88748 -0.00123 0.00000 -0.00030 -0.00030 1.88717 A11 1.90779 -0.00022 0.00000 -0.00005 -0.00005 1.90774 A12 1.89351 -0.00083 0.00000 -0.00020 -0.00020 1.89330 A13 1.96284 -0.01757 0.00000 -0.00435 -0.00435 1.95850 A14 1.92748 0.04593 0.00000 0.01136 0.01136 1.93884 A15 2.31914 -0.03576 0.00000 -0.00884 -0.00884 2.31029 A16 2.03599 -0.01013 0.00000 -0.00251 -0.00251 2.03349 A17 2.17940 0.02237 0.00000 0.00553 0.00553 2.18493 A18 2.00269 -0.00673 0.00000 -0.00166 -0.00166 2.00103 A19 2.10038 -0.01563 0.00000 -0.00387 -0.00387 2.09652 A20 2.12366 0.01433 0.00000 0.00354 0.00354 2.12721 A21 2.04000 -0.01953 0.00000 -0.00483 -0.00483 2.03518 A22 2.11359 0.00573 0.00000 0.00142 0.00142 2.11500 A23 2.06250 -0.00410 0.00000 -0.00101 -0.00101 2.06149 A24 2.12125 -0.00477 0.00000 -0.00118 -0.00118 2.12006 A25 2.09703 0.00889 0.00000 0.00220 0.00220 2.09923 A26 2.20625 -0.00162 0.00000 -0.00040 -0.00040 2.20585 A27 2.02457 -0.01411 0.00000 -0.00349 -0.00349 2.02108 A28 2.05113 0.01584 0.00000 0.00392 0.00392 2.05505 A29 2.00695 0.00003 0.00000 0.00001 0.00001 2.00696 A30 2.21258 -0.05023 0.00000 -0.01242 -0.01242 2.20016 A31 2.06333 0.05018 0.00000 0.01241 0.01241 2.07574 A32 2.00136 0.05523 0.00000 0.01366 0.01367 2.01503 A33 2.21889 -0.05380 0.00000 -0.01330 -0.01330 2.20560 A34 2.06290 -0.00142 0.00000 -0.00035 -0.00037 2.06253 A35 2.09608 0.00400 0.00000 0.00099 0.00098 2.09706 A36 2.10547 0.00602 0.00000 0.00149 0.00149 2.10696 A37 2.08164 -0.01001 0.00000 -0.00248 -0.00247 2.07916 A38 2.17468 -0.04143 0.00000 -0.01025 -0.01024 2.16444 A39 2.16214 0.00322 0.00000 0.00080 0.00079 2.16293 A40 1.94618 0.03821 0.00000 0.00945 0.00945 1.95562 A41 2.01275 0.01873 0.00000 0.00463 0.00465 2.01740 A42 2.08689 -0.00762 0.00000 -0.00188 -0.00189 2.08500 A43 2.18352 -0.01110 0.00000 -0.00275 -0.00276 2.18077 A44 2.12049 0.01007 0.00000 0.00249 0.00250 2.12299 A45 2.11050 -0.00453 0.00000 -0.00112 -0.00112 2.10938 A46 2.05217 -0.00554 0.00000 -0.00137 -0.00137 2.05079 A47 2.09930 0.01008 0.00000 0.00249 0.00248 2.10178 A48 2.15696 -0.01220 0.00000 -0.00302 -0.00301 2.15395 A49 2.02692 0.00212 0.00000 0.00053 0.00053 2.02745 A50 2.11291 0.00326 0.00000 0.00081 0.00081 2.11371 A51 2.10051 0.00664 0.00000 0.00164 0.00164 2.10215 A52 2.06969 -0.00989 0.00000 -0.00245 -0.00245 2.06724 D1 3.11950 0.00852 0.00000 0.00211 0.00210 3.12161 D2 1.04178 0.00805 0.00000 0.00199 0.00199 1.04377 D3 -1.05066 0.00826 0.00000 0.00204 0.00204 -1.04862 D4 -1.01268 -0.00842 0.00000 -0.00208 -0.00208 -1.01476 D5 -3.09041 -0.00889 0.00000 -0.00220 -0.00220 -3.09260 D6 1.10034 -0.00868 0.00000 -0.00215 -0.00214 1.09819 D7 0.98321 0.00062 0.00000 0.00015 0.00015 0.98337 D8 -1.09451 0.00015 0.00000 0.00004 0.00004 -1.09447 D9 3.09624 0.00036 0.00000 0.00009 0.00009 3.09633 D10 -1.07653 0.00271 0.00000 0.00067 0.00067 -1.07586 D11 3.11393 -0.00937 0.00000 -0.00232 -0.00231 3.11161 D12 1.04522 0.00586 0.00000 0.00145 0.00145 1.04667 D13 1.58739 -0.00117 0.00000 -0.00029 -0.00028 1.58711 D14 -1.47974 -0.00180 0.00000 -0.00045 -0.00044 -1.48018 D15 -2.58367 0.00694 0.00000 0.00172 0.00171 -2.58196 D16 0.63239 0.00630 0.00000 0.00156 0.00155 0.63394 D17 -0.45811 -0.00494 0.00000 -0.00122 -0.00122 -0.45933 D18 2.75794 -0.00557 0.00000 -0.00138 -0.00138 2.75656 D19 -3.13874 -0.00120 0.00000 -0.00030 -0.00030 -3.13904 D20 0.04344 -0.00112 0.00000 -0.00028 -0.00028 0.04316 D21 -0.02889 -0.00079 0.00000 -0.00020 -0.00020 -0.02908 D22 -3.12989 -0.00072 0.00000 -0.00018 -0.00018 -3.13007 D23 -3.14121 0.00193 0.00000 0.00048 0.00047 -3.14073 D24 -0.02734 0.00187 0.00000 0.00046 0.00046 -0.02687 D25 0.04098 -0.00063 0.00000 -0.00016 -0.00016 0.04082 D26 -3.12834 -0.00069 0.00000 -0.00017 -0.00017 -3.12851 D27 -3.01817 -0.00363 0.00000 -0.00090 -0.00090 -3.01907 D28 0.00779 0.00174 0.00000 0.00043 0.00043 0.00822 D29 0.08071 -0.00345 0.00000 -0.00085 -0.00085 0.07985 D30 3.10667 0.00192 0.00000 0.00047 0.00047 3.10714 D31 -3.06788 -0.00161 0.00000 -0.00040 -0.00040 -3.06828 D32 0.00032 -0.00158 0.00000 -0.00039 -0.00039 -0.00007 D33 -0.04121 0.00435 0.00000 0.00108 0.00108 -0.04013 D34 3.02699 0.00438 0.00000 0.00108 0.00108 3.02808 D35 3.08272 0.00059 0.00000 0.00015 0.00015 3.08286 D36 -0.11393 0.00349 0.00000 0.00086 0.00086 -0.11307 D37 0.01704 0.00050 0.00000 0.00012 0.00013 0.01716 D38 3.10357 0.00340 0.00000 0.00084 0.00084 3.10441 D39 -0.03745 0.00038 0.00000 0.00009 0.00009 -0.03736 D40 3.12934 0.00206 0.00000 0.00051 0.00051 3.12985 D41 -3.12324 -0.00171 0.00000 -0.00042 -0.00042 -3.12367 D42 0.04355 -0.00003 0.00000 -0.00001 -0.00001 0.04354 D43 2.95119 -0.00408 0.00000 -0.00101 -0.00101 2.95018 D44 -0.19975 -0.00219 0.00000 -0.00054 -0.00054 -0.20029 D45 -0.21892 -0.00491 0.00000 -0.00122 -0.00122 -0.22014 D46 2.91333 -0.00303 0.00000 -0.00075 -0.00075 2.91258 D47 -3.13151 -0.00019 0.00000 -0.00005 -0.00004 -3.13155 D48 0.01281 -0.00169 0.00000 -0.00042 -0.00041 0.01240 D49 0.01853 -0.00156 0.00000 -0.00039 -0.00039 0.01815 D50 -3.12033 -0.00306 0.00000 -0.00076 -0.00076 -3.12109 D51 3.13087 -0.00024 0.00000 -0.00006 -0.00006 3.13081 D52 -0.00673 -0.00052 0.00000 -0.00013 -0.00013 -0.00686 D53 -0.02036 0.00196 0.00000 0.00048 0.00048 -0.01987 D54 3.12523 0.00168 0.00000 0.00042 0.00041 3.12564 D55 -0.00711 -0.00002 0.00000 -0.00000 -0.00000 -0.00711 D56 3.11188 0.00087 0.00000 0.00022 0.00021 3.11210 D57 3.13179 0.00148 0.00000 0.00037 0.00037 3.13216 D58 -0.03240 0.00237 0.00000 0.00059 0.00059 -0.03181 D59 -0.00232 0.00102 0.00000 0.00025 0.00025 -0.00207 D60 -3.13764 0.00013 0.00000 0.00003 0.00003 -3.13761 D61 -3.12374 0.00049 0.00000 0.00012 0.00012 -3.12362 D62 0.02412 -0.00041 0.00000 -0.00010 -0.00010 0.02402 D63 0.01017 -0.00013 0.00000 -0.00003 -0.00003 0.01013 D64 3.13771 0.00007 0.00000 0.00002 0.00002 3.13773 D65 3.13176 -0.00021 0.00000 -0.00005 -0.00005 3.13171 D66 -0.02388 -0.00002 0.00000 -0.00000 -0.00000 -0.02388 D67 0.00039 -0.00042 0.00000 -0.00010 -0.00010 0.00029 D68 -3.13370 -0.00099 0.00000 -0.00025 -0.00025 -3.13395 D69 3.13532 0.00055 0.00000 0.00014 0.00014 3.13546 D70 0.00123 -0.00002 0.00000 -0.00000 -0.00000 0.00122 D71 0.01138 -0.00095 0.00000 -0.00024 -0.00024 0.01114 D72 -3.13392 -0.00073 0.00000 -0.00018 -0.00018 -3.13410 D73 -3.13747 -0.00040 0.00000 -0.00010 -0.00010 -3.13757 D74 0.00042 -0.00017 0.00000 -0.00004 -0.00004 0.00037 Item Value Threshold Converged? Maximum Force 0.202170 0.000450 NO RMS Force 0.023288 0.000300 NO Maximum Displacement 0.123704 0.001800 NO RMS Displacement 0.031035 0.001200 NO Predicted change in Energy=-5.499622D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 6.778961 -5.166983 1.996822 2 6 0 6.881901 -4.922568 3.486480 3 8 0 6.507330 -6.540868 1.755664 4 8 0 3.061671 -1.587575 0.212399 5 6 0 3.723894 -2.502063 0.625253 6 7 0 5.104956 -2.182083 0.604187 7 6 0 6.098390 -3.001838 1.001828 8 8 0 7.244733 -2.626181 1.076181 9 7 0 5.719590 -4.269924 1.460585 10 6 0 4.406433 -4.624556 1.490426 11 6 0 3.365727 -3.868308 1.093542 12 1 0 7.700224 -4.854989 1.508186 13 1 0 7.110826 -3.872144 3.680596 14 1 0 7.687624 -5.530434 3.909446 15 1 0 5.313403 -1.254399 0.294996 16 1 0 4.202077 -5.614672 1.817845 17 6 0 1.976530 -4.436259 1.186546 18 1 0 5.948515 -5.187421 3.988183 19 1 0 7.216350 -7.119109 2.085004 20 6 0 1.901926 -5.862461 1.434136 21 6 0 0.750801 -6.448159 1.519797 22 6 0 -0.544774 -5.748597 1.388155 23 6 0 -0.470023 -4.425371 1.169424 24 6 0 0.807660 -3.740025 1.070624 25 1 0 2.792266 -6.444322 1.550513 26 1 0 -1.456231 -6.306048 1.475474 27 1 0 -1.356336 -3.835095 1.067943 28 1 0 0.765689 -2.702507 0.905113 29 7 0 0.603041 -7.689934 1.702793 30 1 0 1.379789 -8.285165 1.799645 31 1 0 -0.296944 -8.080940 1.763213 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513081 0.000000 3 O 1.421091 2.398941 0.000000 4 O 5.460272 6.036219 6.228109 0.000000 5 C 4.279770 4.900864 5.033616 1.202196 0.000000 6 N 3.694774 4.356077 4.721394 2.163781 1.417802 7 C 2.478113 3.236755 3.641460 3.441657 2.455568 8 O 2.742299 3.348818 4.041069 4.395773 3.551767 9 N 1.488130 2.425110 2.421734 3.977121 2.793906 10 C 2.485871 3.193898 2.855937 3.558791 2.391518 11 C 3.761999 4.381905 4.177397 2.463861 1.488020 12 H 1.088500 2.141931 2.080007 5.819900 4.703938 13 H 2.149846 1.092465 3.345394 5.800285 4.762725 14 H 2.148464 1.094345 2.655719 7.114333 5.972278 15 H 4.511362 5.108935 5.613000 2.277745 2.047504 16 H 2.621600 3.231843 2.485136 4.482800 3.367383 17 C 4.924819 5.439563 5.028063 3.200233 2.666354 18 H 2.157678 1.092274 2.669875 5.962324 4.844521 19 H 2.002468 2.626934 0.972387 7.166998 5.970362 20 C 4.958404 5.467692 4.666194 4.594813 3.907190 21 C 6.181235 6.617072 5.762105 5.538473 5.021072 22 C 7.371963 7.761494 7.105978 5.630538 5.416967 23 C 7.333644 7.724424 7.314538 4.630535 4.645878 24 C 6.208904 6.643130 6.387507 3.232671 3.199270 25 H 4.210050 4.773763 3.721977 5.044911 4.155171 26 H 8.329925 8.688072 7.971948 6.653630 6.482814 27 H 8.295770 8.654505 8.344544 5.030119 5.270834 28 H 6.589757 7.000012 6.958656 2.644704 2.978167 29 N 6.677852 7.089706 6.015295 6.745734 6.149376 30 H 6.238028 6.665261 5.416289 7.085605 6.349669 31 H 7.655987 8.029992 6.976390 7.473226 6.970363 6 7 8 9 10 6 N 0.000000 7 C 1.347972 0.000000 8 O 2.235765 1.208614 0.000000 9 N 2.338861 1.400710 2.275020 0.000000 10 C 2.690544 2.394715 3.495862 1.360528 0.000000 11 C 2.471384 2.868210 4.073066 2.415923 1.346289 12 H 3.833674 2.501287 2.315532 2.065788 3.301890 13 H 4.042786 2.993034 2.890213 2.649946 3.560437 14 H 5.367157 4.168177 4.081450 3.385109 4.175942 15 H 0.999824 2.041901 2.494408 3.258370 3.689120 16 H 3.751110 3.329984 4.328846 2.058842 1.062683 17 C 3.899679 4.368228 5.571582 3.756762 2.456058 18 H 4.603811 3.703721 4.088996 2.698695 2.988917 19 H 5.570011 4.401706 4.604881 3.278421 3.804202 20 C 4.949080 5.097094 6.256775 4.136597 2.794303 21 C 6.164122 6.382956 7.548209 5.425595 4.085343 22 C 6.727115 7.198997 8.397811 6.436923 5.078225 23 C 6.035911 6.722989 7.922325 6.198407 4.891067 24 C 4.594725 5.342423 6.532732 4.955797 3.729584 25 H 4.940724 4.804395 5.884527 3.647647 2.433248 26 H 7.798423 8.259204 9.455561 7.459118 6.099054 27 H 6.685493 7.501442 8.685616 7.100139 5.831916 28 H 4.380711 5.341971 6.481751 5.225560 4.158350 29 N 7.197958 7.257304 8.375339 6.159075 4.889522 30 H 7.249386 7.128482 8.181997 5.922078 4.759858 31 H 8.082102 8.202273 9.332915 7.128402 5.843180 11 12 13 14 15 11 C 0.000000 12 H 4.464676 0.000000 13 H 4.551772 2.456164 0.000000 14 H 5.419481 2.494481 1.770592 0.000000 15 H 3.356135 4.486981 4.641724 6.081583 0.000000 16 H 2.067337 3.593055 3.868730 4.065825 4.750379 17 C 1.503690 5.747996 5.735809 6.420903 4.696149 18 H 4.097535 3.054403 1.782002 1.774361 5.432463 19 H 5.135951 2.386020 3.619369 2.464665 6.420292 20 C 2.497071 5.885639 6.011704 6.301722 5.845516 21 C 3.697994 7.129713 7.194082 7.394062 7.020870 22 C 4.349057 8.294151 8.208811 8.612600 7.463984 23 C 3.876733 8.188545 8.005081 8.676179 6.653398 24 C 2.561385 6.995860 6.823439 7.654958 5.204004 25 H 2.678344 5.159053 5.459242 5.510380 5.904893 26 H 5.416616 9.270778 9.175016 9.493992 8.528812 27 H 4.722250 9.124433 8.861160 9.630240 7.193251 28 H 2.855660 7.285921 7.023683 8.058311 4.811545 29 N 4.754834 7.644919 7.799903 7.728135 8.098488 30 H 4.893992 7.197149 7.473789 7.199207 8.195667 31 H 5.622267 8.627079 8.733005 8.652440 8.957305 16 17 18 19 20 16 H 0.000000 17 C 2.596200 0.000000 18 H 2.818325 4.918341 0.000000 19 H 3.379430 5.954882 2.993478 0.000000 20 C 2.345064 1.449455 4.832568 5.499627 0.000000 21 C 3.562981 2.379329 5.890553 6.524795 1.294399 22 C 4.768140 2.849536 7.016969 7.911949 2.449780 23 C 4.864504 2.446637 7.051507 8.196025 2.785936 24 C 3.949014 1.365445 6.085679 7.315633 2.415429 25 H 1.657514 2.197775 4.181380 4.507054 1.069958 26 H 5.710662 3.919623 7.899069 8.731910 3.387580 27 H 5.884318 3.388726 7.982320 9.236347 3.854943 28 H 4.595927 2.133363 6.522407 7.906297 3.399442 29 N 4.156080 3.569228 6.329270 6.648893 2.258082 30 H 3.885508 3.942851 5.937926 5.958738 2.505139 31 H 5.130950 4.334158 7.233857 7.581441 3.140855 21 22 23 24 25 21 C 0.000000 22 C 1.478253 0.000000 23 C 2.388481 1.343264 0.000000 24 C 2.745720 2.442184 1.453249 0.000000 25 H 2.041699 3.412657 3.855375 3.388537 0.000000 26 H 2.212047 1.071975 2.145511 3.445806 4.251409 27 H 3.387078 2.103012 1.069708 2.166085 4.924615 28 H 3.795782 3.351016 2.136611 1.051474 4.304037 29 N 1.263854 2.277118 3.477545 4.005407 2.523379 30 H 1.961768 3.210521 4.326314 4.638653 2.333637 31 H 1.955248 2.375271 3.707523 4.532480 3.502424 26 27 28 29 30 26 H 0.000000 27 H 2.506325 0.000000 28 H 4.271738 2.410863 0.000000 29 N 2.491469 4.370581 5.053432 0.000000 30 H 3.473471 5.274930 5.687124 0.983370 0.000000 31 H 2.139389 4.430904 5.549150 0.983112 1.689517 31 31 H 0.000000 Stoichiometry C12H13N3O3 Framework group C1[X(C12H13N3O3)] Deg. of freedom 87 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 -2.852936 1.557332 -0.078748 2 6 0 -3.091900 1.867828 1.382725 3 8 0 -2.214542 2.662411 -0.703851 4 8 0 -0.134353 -3.177948 -0.110256 5 6 0 -0.549948 -2.049893 -0.103347 6 7 0 -1.963525 -2.026386 -0.210158 7 6 0 -2.722396 -0.912547 -0.232691 8 8 0 -3.929568 -0.961855 -0.200244 9 7 0 -2.044129 0.310381 -0.152754 10 6 0 -0.687172 0.337254 -0.057973 11 6 0 0.134032 -0.729530 -0.048423 12 1 0 -3.798167 1.321131 -0.564113 13 1 0 -3.600940 1.031204 1.866893 14 1 0 -3.727567 2.753643 1.476809 15 1 0 -2.394935 -2.928019 -0.234468 16 1 0 -0.244045 1.302909 -0.036922 17 6 0 1.617651 -0.504594 0.048339 18 1 0 -2.148170 2.062750 1.896963 19 1 0 -2.760255 3.466713 -0.675031 20 6 0 2.055640 0.861061 -0.161590 21 6 0 3.315124 1.155156 -0.109853 22 6 0 4.383418 0.171186 0.165429 23 6 0 3.971173 -1.090822 0.369753 24 6 0 2.564046 -1.450620 0.320021 25 1 0 1.347030 1.638169 -0.358531 26 1 0 5.404567 0.496014 0.194962 27 1 0 4.672923 -1.869562 0.582793 28 1 0 2.337352 -2.461543 0.499582 29 7 0 3.777837 2.313776 -0.311904 30 1 0 3.183126 3.069898 -0.515901 31 1 0 4.745107 2.480552 -0.256376 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6783583 0.2712680 0.2014657 Standard basis: 6-31G(d) (6D, 7F) There are 296 symmetry adapted cartesian basis functions of A symmetry. There are 296 symmetry adapted basis functions of A symmetry. 296 basis functions, 556 primitive gaussians, 296 cartesian basis functions 65 alpha electrons 65 beta electrons nuclear repulsion energy 1295.7458434239 Hartrees. NAtoms= 31 NActive= 31 NUniq= 31 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= 296 RedAO= T EigKep= 4.12D-04 NBF= 296 NBsUse= 296 1.00D-06 EigRej= -1.00D+00 NBFU= 296 Initial guess from the checkpoint file: "gau.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000424 0.000590 -0.000533 Ang= -0.10 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -849.907265501 A.U. after 13 cycles NFock= 13 Conv=0.75D-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 0.012130333 0.001161052 0.008320322 2 6 0.005924329 0.002408842 0.010755564 3 8 -0.000199210 0.008234804 -0.004814137 4 8 -0.023171859 -0.022278160 0.010026994 5 6 0.010742632 0.031343532 -0.019438092 6 7 -0.023945242 -0.040650552 0.009461875 7 6 0.035660331 0.005030408 0.023364858 8 8 -0.009916530 -0.009453418 -0.007611325 9 7 0.004601491 -0.004404642 -0.016283851 10 6 -0.007797589 0.001655513 -0.006439906 11 6 0.002174785 0.015745889 0.001654655 12 1 -0.008755083 -0.004115757 0.000771067 13 1 -0.001413642 -0.006804333 -0.000474438 14 1 -0.004308494 0.003352864 -0.000720967 15 1 0.003768199 -0.004042985 0.001830322 16 1 0.012714347 0.001009548 0.005382179 17 6 0.006760059 -0.014689161 0.001828346 18 1 0.004733569 0.001085890 -0.002701302 19 1 -0.015761364 0.023686274 -0.007027523 20 6 0.065253072 0.070711021 -0.010605805 21 6 -0.109537981 0.072597060 -0.013733218 22 6 0.046716497 0.008133947 0.000189595 23 6 0.019634253 0.013431060 -0.000594622 24 6 -0.016467395 -0.019423777 0.001720850 25 1 -0.005098207 -0.004652258 -0.003647234 26 1 -0.002169363 0.000783561 -0.000611541 27 1 -0.004162509 0.003050491 -0.000752662 28 1 0.006260641 0.016814782 -0.003877183 29 7 -0.005048904 -0.129252971 0.020989292 30 1 0.004881223 -0.011101107 0.001592996 31 1 -0.004202391 -0.009367417 0.001444891 ------------------------------------------------------------------- Cartesian Forces: Max 0.129252971 RMS 0.024941328 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.151095841 RMS 0.018575094 Search for a local minimum. Step number 10 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 10 6 ITU= 0 0 0 -1 1 1 0 1 1 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.03275221 RMS(Int)= 0.00015599 Iteration 2 RMS(Cart)= 0.00032600 RMS(Int)= 0.00000505 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000505 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85931 0.00710 0.00000 0.00235 0.00235 2.86166 R2 2.68547 -0.02580 0.00000 -0.00854 -0.00854 2.67693 R3 2.81216 -0.02145 0.00000 -0.00710 -0.00710 2.80506 R4 2.05697 -0.00894 0.00000 -0.00296 -0.00296 2.05401 R5 2.06446 -0.00692 0.00000 -0.00229 -0.00229 2.06217 R6 2.06801 -0.00531 0.00000 -0.00176 -0.00176 2.06625 R7 2.06410 -0.00555 0.00000 -0.00184 -0.00184 2.06226 R8 1.83754 -0.02796 0.00000 -0.00925 -0.00925 1.82829 R9 2.27182 -0.00763 0.00000 -0.00252 -0.00252 2.26930 R10 2.67926 -0.00652 0.00000 -0.00216 -0.00216 2.67710 R11 2.81195 -0.02084 0.00000 -0.00690 -0.00690 2.80505 R12 2.54730 0.00460 0.00000 0.00152 0.00152 2.54882 R13 1.88939 -0.00353 0.00000 -0.00117 -0.00117 1.88822 R14 2.28395 -0.01281 0.00000 -0.00424 -0.00424 2.27971 R15 2.64696 -0.02288 0.00000 -0.00757 -0.00757 2.63939 R16 2.57103 0.00328 0.00000 0.00108 0.00109 2.57211 R17 2.54412 0.00314 0.00000 0.00104 0.00104 2.54516 R18 2.00818 -0.00173 0.00000 -0.00057 -0.00057 2.00761 R19 2.84156 -0.00186 0.00000 -0.00062 -0.00062 2.84095 R20 2.73907 -0.00608 0.00000 -0.00201 -0.00202 2.73705 R21 2.58032 -0.00690 0.00000 -0.00228 -0.00229 2.57802 R22 2.44606 0.09512 0.00000 0.03148 0.03148 2.47754 R23 2.02193 -0.00211 0.00000 -0.00070 -0.00070 2.02123 R24 2.79349 -0.02519 0.00000 -0.00833 -0.00832 2.78517 R25 2.38834 0.15110 0.00000 0.05000 0.05000 2.43834 R26 2.53840 0.00789 0.00000 0.00261 0.00262 2.54102 R27 2.02574 0.00139 0.00000 0.00046 0.00046 2.02620 R28 2.74624 -0.02317 0.00000 -0.00767 -0.00767 2.73858 R29 2.02146 0.00520 0.00000 0.00172 0.00172 2.02318 R30 1.98700 0.01695 0.00000 0.00561 0.00561 1.99261 R31 1.85830 0.01073 0.00000 0.00355 0.00355 1.86185 R32 1.85781 0.00766 0.00000 0.00254 0.00254 1.86035 A1 1.91372 0.01023 0.00000 0.00339 0.00340 1.91712 A2 1.88160 0.01736 0.00000 0.00574 0.00575 1.88735 A3 1.91567 -0.00461 0.00000 -0.00153 -0.00153 1.91414 A4 1.96662 -0.02715 0.00000 -0.00899 -0.00899 1.95762 A5 1.94196 0.00303 0.00000 0.00100 0.00099 1.94296 A6 1.84208 0.00131 0.00000 0.00043 0.00043 1.84250 A7 1.92251 0.00092 0.00000 0.00031 0.00031 1.92282 A8 1.91865 0.00202 0.00000 0.00067 0.00067 1.91932 A9 1.93361 -0.00091 0.00000 -0.00030 -0.00030 1.93331 A10 1.88717 -0.00112 0.00000 -0.00037 -0.00037 1.88680 A11 1.90774 -0.00020 0.00000 -0.00006 -0.00006 1.90767 A12 1.89330 -0.00075 0.00000 -0.00025 -0.00025 1.89305 A13 1.95850 -0.01613 0.00000 -0.00534 -0.00534 1.95316 A14 1.93884 0.04217 0.00000 0.01395 0.01395 1.95279 A15 2.31029 -0.03191 0.00000 -0.01056 -0.01056 2.29973 A16 2.03349 -0.01021 0.00000 -0.00338 -0.00338 2.03011 A17 2.18493 0.02043 0.00000 0.00676 0.00676 2.19169 A18 2.00103 -0.00580 0.00000 -0.00192 -0.00192 1.99911 A19 2.09652 -0.01462 0.00000 -0.00484 -0.00484 2.09168 A20 2.12721 0.01254 0.00000 0.00415 0.00415 2.13135 A21 2.03518 -0.01781 0.00000 -0.00589 -0.00589 2.02928 A22 2.11500 0.00580 0.00000 0.00192 0.00192 2.11692 A23 2.06149 -0.00324 0.00000 -0.00107 -0.00107 2.06041 A24 2.12006 -0.00450 0.00000 -0.00149 -0.00149 2.11857 A25 2.09923 0.00776 0.00000 0.00257 0.00257 2.10180 A26 2.20585 -0.00218 0.00000 -0.00072 -0.00072 2.20513 A27 2.02108 -0.01192 0.00000 -0.00394 -0.00394 2.01714 A28 2.05505 0.01419 0.00000 0.00470 0.00470 2.05974 A29 2.00696 0.00202 0.00000 0.00067 0.00067 2.00763 A30 2.20016 -0.04226 0.00000 -0.01398 -0.01398 2.18618 A31 2.07574 0.04022 0.00000 0.01331 0.01331 2.08905 A32 2.01503 0.04431 0.00000 0.01466 0.01468 2.02970 A33 2.20560 -0.04459 0.00000 -0.01475 -0.01474 2.19085 A34 2.06253 0.00028 0.00000 0.00009 0.00007 2.06260 A35 2.09706 0.00392 0.00000 0.00130 0.00129 2.09835 A36 2.10696 0.00426 0.00000 0.00141 0.00142 2.10838 A37 2.07916 -0.00818 0.00000 -0.00271 -0.00270 2.07646 A38 2.16444 -0.03475 0.00000 -0.01150 -0.01149 2.15295 A39 2.16293 0.00035 0.00000 0.00012 0.00011 2.16304 A40 1.95562 0.03441 0.00000 0.01139 0.01138 1.96700 A41 2.01740 0.01733 0.00000 0.00573 0.00576 2.02316 A42 2.08500 -0.00675 0.00000 -0.00223 -0.00225 2.08275 A43 2.18077 -0.01057 0.00000 -0.00350 -0.00351 2.17726 A44 2.12299 0.00717 0.00000 0.00237 0.00238 2.12537 A45 2.10938 -0.00331 0.00000 -0.00110 -0.00110 2.10828 A46 2.05079 -0.00385 0.00000 -0.00127 -0.00128 2.04951 A47 2.10178 0.00608 0.00000 0.00201 0.00200 2.10378 A48 2.15395 -0.00993 0.00000 -0.00329 -0.00328 2.15067 A49 2.02745 0.00385 0.00000 0.00127 0.00128 2.02873 A50 2.11371 0.00294 0.00000 0.00097 0.00097 2.11469 A51 2.10215 0.00502 0.00000 0.00166 0.00166 2.10381 A52 2.06724 -0.00796 0.00000 -0.00263 -0.00263 2.06461 D1 3.12161 0.00805 0.00000 0.00266 0.00266 3.12427 D2 1.04377 0.00760 0.00000 0.00252 0.00251 1.04628 D3 -1.04862 0.00782 0.00000 0.00259 0.00258 -1.04604 D4 -1.01476 -0.00797 0.00000 -0.00264 -0.00263 -1.01739 D5 -3.09260 -0.00841 0.00000 -0.00278 -0.00278 -3.09538 D6 1.09819 -0.00820 0.00000 -0.00271 -0.00271 1.09549 D7 0.98337 0.00059 0.00000 0.00020 0.00020 0.98356 D8 -1.09447 0.00015 0.00000 0.00005 0.00005 -1.09442 D9 3.09633 0.00036 0.00000 0.00012 0.00012 3.09644 D10 -1.07586 0.00247 0.00000 0.00082 0.00081 -1.07505 D11 3.11161 -0.00879 0.00000 -0.00291 -0.00290 3.10871 D12 1.04667 0.00558 0.00000 0.00185 0.00185 1.04852 D13 1.58711 -0.00108 0.00000 -0.00036 -0.00035 1.58676 D14 -1.48018 -0.00167 0.00000 -0.00055 -0.00054 -1.48073 D15 -2.58196 0.00654 0.00000 0.00216 0.00215 -2.57980 D16 0.63394 0.00594 0.00000 0.00197 0.00196 0.63590 D17 -0.45933 -0.00472 0.00000 -0.00156 -0.00156 -0.46089 D18 2.75656 -0.00531 0.00000 -0.00176 -0.00176 2.75481 D19 -3.13904 -0.00125 0.00000 -0.00041 -0.00042 -3.13945 D20 0.04316 -0.00119 0.00000 -0.00039 -0.00040 0.04276 D21 -0.02908 -0.00067 0.00000 -0.00022 -0.00022 -0.02930 D22 -3.13007 -0.00061 0.00000 -0.00020 -0.00020 -3.13027 D23 -3.14073 0.00173 0.00000 0.00057 0.00057 -3.14016 D24 -0.02687 0.00188 0.00000 0.00062 0.00062 -0.02625 D25 0.04082 -0.00082 0.00000 -0.00027 -0.00027 0.04055 D26 -3.12851 -0.00067 0.00000 -0.00022 -0.00022 -3.12873 D27 -3.01907 -0.00369 0.00000 -0.00122 -0.00122 -3.02029 D28 0.00822 0.00182 0.00000 0.00060 0.00060 0.00882 D29 0.07985 -0.00350 0.00000 -0.00116 -0.00116 0.07869 D30 3.10714 0.00201 0.00000 0.00066 0.00066 3.10780 D31 -3.06828 -0.00174 0.00000 -0.00058 -0.00057 -3.06885 D32 -0.00007 -0.00169 0.00000 -0.00056 -0.00056 -0.00062 D33 -0.04013 0.00422 0.00000 0.00140 0.00140 -0.03874 D34 3.02808 0.00427 0.00000 0.00141 0.00141 3.02949 D35 3.08286 0.00060 0.00000 0.00020 0.00020 3.08306 D36 -0.11307 0.00317 0.00000 0.00105 0.00105 -0.11202 D37 0.01716 0.00047 0.00000 0.00016 0.00016 0.01732 D38 3.10441 0.00303 0.00000 0.00100 0.00100 3.10542 D39 -0.03736 0.00057 0.00000 0.00019 0.00019 -0.03717 D40 3.12985 0.00179 0.00000 0.00059 0.00059 3.13045 D41 -3.12367 -0.00131 0.00000 -0.00043 -0.00043 -3.12410 D42 0.04354 -0.00008 0.00000 -0.00003 -0.00003 0.04352 D43 2.95018 -0.00339 0.00000 -0.00112 -0.00112 2.94906 D44 -0.20029 -0.00185 0.00000 -0.00061 -0.00061 -0.20091 D45 -0.22014 -0.00384 0.00000 -0.00127 -0.00127 -0.22141 D46 2.91258 -0.00231 0.00000 -0.00077 -0.00077 2.91181 D47 -3.13155 -0.00025 0.00000 -0.00008 -0.00008 -3.13163 D48 0.01240 -0.00151 0.00000 -0.00050 -0.00049 0.01191 D49 0.01815 -0.00138 0.00000 -0.00046 -0.00046 0.01769 D50 -3.12109 -0.00264 0.00000 -0.00087 -0.00087 -3.12196 D51 3.13081 -0.00002 0.00000 -0.00001 -0.00000 3.13081 D52 -0.00686 -0.00026 0.00000 -0.00009 -0.00008 -0.00694 D53 -0.01987 0.00174 0.00000 0.00057 0.00057 -0.01930 D54 3.12564 0.00150 0.00000 0.00050 0.00050 3.12614 D55 -0.00711 0.00003 0.00000 0.00001 0.00001 -0.00710 D56 3.11210 0.00088 0.00000 0.00029 0.00029 3.11239 D57 3.13216 0.00129 0.00000 0.00043 0.00043 3.13259 D58 -0.03181 0.00213 0.00000 0.00070 0.00071 -0.03111 D59 -0.00207 0.00085 0.00000 0.00028 0.00028 -0.00178 D60 -3.13761 0.00006 0.00000 0.00002 0.00002 -3.13760 D61 -3.12362 0.00037 0.00000 0.00012 0.00012 -3.12350 D62 0.02402 -0.00042 0.00000 -0.00014 -0.00014 0.02388 D63 0.01013 -0.00014 0.00000 -0.00004 -0.00005 0.01009 D64 3.13773 0.00000 0.00000 0.00000 -0.00000 3.13773 D65 3.13171 -0.00013 0.00000 -0.00004 -0.00004 3.13167 D66 -0.02388 0.00001 0.00000 0.00000 0.00000 -0.02388 D67 0.00029 -0.00038 0.00000 -0.00013 -0.00013 0.00016 D68 -3.13395 -0.00090 0.00000 -0.00030 -0.00030 -3.13425 D69 3.13546 0.00049 0.00000 0.00016 0.00016 3.13562 D70 0.00122 -0.00003 0.00000 -0.00001 -0.00001 0.00121 D71 0.01114 -0.00086 0.00000 -0.00028 -0.00028 0.01086 D72 -3.13410 -0.00067 0.00000 -0.00022 -0.00022 -3.13432 D73 -3.13757 -0.00036 0.00000 -0.00012 -0.00012 -3.13769 D74 0.00037 -0.00017 0.00000 -0.00006 -0.00005 0.00032 Item Value Threshold Converged? Maximum Force 0.151096 0.000450 NO RMS Force 0.018575 0.000300 NO Maximum Displacement 0.128935 0.001800 NO RMS Displacement 0.032829 0.001200 NO Predicted change in Energy=-3.927678D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 6.801422 -5.147032 1.998157 2 6 0 6.910635 -4.906587 3.489275 3 8 0 6.535794 -6.516180 1.750059 4 8 0 3.030305 -1.625642 0.223428 5 6 0 3.714172 -2.523762 0.633030 6 7 0 5.091123 -2.191418 0.611068 7 6 0 6.098882 -2.995786 1.006814 8 8 0 7.239034 -2.608001 1.077566 9 7 0 5.734239 -4.263934 1.464654 10 6 0 4.425067 -4.634899 1.497134 11 6 0 3.374524 -3.890681 1.101568 12 1 0 7.717160 -4.826920 1.507871 13 1 0 7.132717 -3.856397 3.685782 14 1 0 7.722072 -5.509294 3.906254 15 1 0 5.288896 -1.262289 0.301202 16 1 0 4.237687 -5.627410 1.826471 17 6 0 1.984896 -4.457401 1.190281 18 1 0 5.982560 -5.179648 3.994303 19 1 0 7.247474 -7.086317 2.073315 20 6 0 1.887249 -5.881637 1.434888 21 6 0 0.712669 -6.458500 1.515267 22 6 0 -0.560003 -5.728164 1.376916 23 6 0 -0.457794 -4.405005 1.160375 24 6 0 0.828522 -3.743731 1.069451 25 1 0 2.766806 -6.478401 1.554352 26 1 0 -1.484889 -6.264558 1.457662 27 1 0 -1.333113 -3.797643 1.054763 28 1 0 0.806768 -2.702484 0.904586 29 7 0 0.542944 -7.724255 1.699562 30 1 0 1.311560 -8.332495 1.799518 31 1 0 -0.363378 -8.104529 1.755427 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514324 0.000000 3 O 1.416573 2.399202 0.000000 4 O 5.456296 6.040473 6.207771 0.000000 5 C 4.275070 4.904423 5.014849 1.200861 0.000000 6 N 3.685755 4.355094 4.699782 2.171943 1.416661 7 C 2.470664 3.236158 3.624429 3.450674 2.459545 8 O 2.735995 3.347788 4.027488 4.405448 3.553781 9 N 1.484374 2.428168 2.407604 3.976491 2.792932 10 C 2.482009 3.196951 2.838725 3.552930 2.389340 11 C 3.758446 4.386034 4.160219 2.453572 1.484370 12 H 1.086935 2.140746 2.075544 5.819329 4.700404 13 H 2.150249 1.091253 3.343319 5.813256 4.773013 14 H 2.149340 1.093415 2.658994 7.117488 5.974165 15 H 4.500957 5.106344 5.590824 2.288954 2.044793 16 H 2.613996 3.229420 2.465167 4.476791 3.366155 17 C 4.932258 5.454361 5.026191 3.169628 2.653277 18 H 2.157823 1.091302 2.670022 5.963746 4.847419 19 H 1.991341 2.620998 0.967491 7.143218 5.947735 20 C 5.000601 5.514131 4.702229 4.570306 3.905886 21 C 6.247083 6.687296 5.828142 5.513329 5.026880 22 C 7.410414 7.806888 7.149164 5.572391 5.393527 23 C 7.344978 7.743973 7.329056 4.557363 4.606785 24 C 6.205424 6.648300 6.381431 3.170158 3.163189 25 H 4.271725 4.835892 3.774255 5.038855 4.169593 26 H 8.378780 8.743933 8.029955 6.590133 6.457848 27 H 8.299488 8.666948 8.354255 4.944504 5.222615 28 H 6.565637 6.985406 6.934036 2.562749 2.925523 29 N 6.774938 7.189564 6.113612 6.749742 6.183794 30 H 6.350214 6.778036 5.531191 7.100705 6.393326 31 H 7.755003 8.132917 7.079651 7.472622 7.002225 6 7 8 9 10 6 N 0.000000 7 C 1.348778 0.000000 8 O 2.237115 1.206371 0.000000 9 N 2.331852 1.396704 2.270762 0.000000 10 C 2.683159 2.393483 3.493245 1.361103 0.000000 11 C 2.464710 2.869136 4.071889 2.416486 1.346838 12 H 3.827036 2.494582 2.310275 2.061747 3.297706 13 H 4.048966 2.997721 2.893542 2.656169 3.567578 14 H 5.365487 4.166440 4.080723 3.385825 4.175963 15 H 0.999205 2.039356 2.493334 3.249896 3.681161 16 H 3.743207 3.325857 4.322704 2.056610 1.062380 17 C 3.888291 4.369766 5.571261 3.764343 2.465785 18 H 4.601137 3.702415 4.086496 2.701725 2.993057 19 H 5.545093 4.380540 4.587690 3.259784 3.782515 20 C 4.955926 5.123401 6.283787 4.173390 2.828206 21 C 6.180325 6.423410 7.590215 5.480405 4.136151 22 C 6.710464 7.207192 8.405356 6.462906 5.104959 23 C 5.999348 6.708165 7.904254 6.201109 4.899856 24 C 4.559557 5.323536 6.510347 4.949026 3.729910 25 H 4.966936 4.850890 5.933645 3.703723 2.480243 26 H 7.781460 8.270533 9.466874 7.491218 6.130655 27 H 6.636838 7.475280 8.654332 7.094568 5.835522 28 H 4.324701 5.301221 6.435285 5.199209 4.144566 29 N 7.244518 7.328490 8.449886 6.243280 4.965479 30 H 7.308237 7.212995 8.272001 6.018755 4.843302 31 H 8.125640 8.271668 9.405743 7.212188 5.918974 11 12 13 14 15 11 C 0.000000 12 H 4.460955 0.000000 13 H 4.561069 2.454951 0.000000 14 H 5.421010 2.493571 1.768620 0.000000 15 H 3.348709 4.478740 4.645907 6.078963 0.000000 16 H 2.070450 3.584554 3.869718 4.059604 4.741915 17 C 1.503365 5.752935 5.752285 6.434141 4.681412 18 H 4.102586 3.052147 1.780180 1.772659 5.428247 19 H 5.114306 2.375964 3.611869 2.464124 6.394975 20 C 2.507388 5.925000 6.056654 6.347555 5.847634 21 C 3.721601 7.192010 7.259414 7.466561 7.029681 22 C 4.351168 8.327114 8.246958 8.662461 7.437125 23 C 3.867124 8.193207 8.018385 8.698822 6.606004 24 C 2.550442 6.987049 6.826475 7.660659 5.161657 25 H 2.696411 5.218770 5.520786 5.570033 5.927828 26 H 5.419962 9.313809 9.221003 9.556890 8.499662 27 H 4.708788 9.119877 8.865438 9.646612 7.130699 28 H 2.836192 7.254703 7.006012 8.044229 4.746337 29 N 4.803305 7.739553 7.894967 7.830417 8.138580 30 H 4.946985 7.307929 7.581511 7.314606 8.249361 31 H 5.670623 8.723481 8.829742 8.759898 8.993288 16 17 18 19 20 16 H 0.000000 17 C 2.617007 0.000000 18 H 2.818611 4.936142 0.000000 19 H 3.353828 5.948586 2.987573 0.000000 20 C 2.396358 1.448384 4.880058 5.530901 0.000000 21 C 3.635012 2.393445 5.962620 6.588569 1.311056 22 C 4.819760 2.850647 7.068007 7.955266 2.452745 23 C 4.897499 2.443435 7.078798 8.209388 2.784784 24 C 3.967837 1.364231 6.097601 7.306406 2.413522 25 H 1.720967 2.197356 4.240424 4.551403 1.069589 26 H 5.769736 3.921316 7.960802 8.792525 3.393886 27 H 5.914169 3.385680 8.004368 9.245502 3.854640 28 H 4.601768 2.132919 6.517018 7.878237 3.399363 29 N 4.250176 3.607067 6.428864 6.745175 2.296182 30 H 3.985026 3.980064 6.047790 6.071491 2.543831 31 H 5.225990 4.374395 7.337468 7.685238 3.179515 21 22 23 24 25 21 C 0.000000 22 C 1.473848 0.000000 23 C 2.390141 1.344651 0.000000 24 C 2.753570 2.441416 1.449192 0.000000 25 H 2.054605 3.414967 3.853860 3.386812 0.000000 26 H 2.206852 1.072218 2.145050 3.443420 4.258167 27 H 3.387839 2.104375 1.070619 2.162356 4.923961 28 H 3.806500 3.353491 2.136146 1.054443 4.303661 29 N 1.290313 2.303253 3.508507 4.040194 2.553195 30 H 1.987794 3.234792 4.354801 4.671517 2.369707 31 H 1.981153 2.414341 3.748264 4.572499 3.533098 26 27 28 29 30 26 H 0.000000 27 H 2.504203 0.000000 28 H 4.271528 2.408529 0.000000 29 N 2.510247 4.399277 5.091147 0.000000 30 H 3.494761 5.302248 5.723001 0.985250 0.000000 31 H 2.175304 4.469965 5.592429 0.984454 1.690955 31 31 H 0.000000 Stoichiometry C12H13N3O3 Framework group C1[X(C12H13N3O3)] Deg. of freedom 87 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 -2.882112 1.542228 -0.078523 2 6 0 -3.129010 1.856602 1.382089 3 8 0 -2.249357 2.642837 -0.706982 4 8 0 -0.096001 -3.149001 -0.111935 5 6 0 -0.536802 -2.031987 -0.105422 6 7 0 -1.949458 -2.021101 -0.211311 7 6 0 -2.726237 -0.918673 -0.232946 8 8 0 -3.930541 -0.981919 -0.201587 9 7 0 -2.061880 0.307313 -0.153143 10 6 0 -0.704744 0.350990 -0.058937 11 6 0 0.129206 -0.706567 -0.050212 12 1 0 -3.823121 1.297190 -0.564205 13 1 0 -3.632330 1.018783 1.867434 14 1 0 -3.771554 2.736806 1.471168 15 1 0 -2.370754 -2.926806 -0.236184 16 1 0 -0.277612 1.323481 -0.037230 17 6 0 1.612912 -0.484197 0.046095 18 1 0 -2.189409 2.060931 1.898169 19 1 0 -2.799649 3.438189 -0.681823 20 6 0 2.072908 0.873583 -0.160431 21 6 0 3.352746 1.152497 -0.104854 22 6 0 4.390779 0.143403 0.171631 23 6 0 3.951809 -1.111690 0.371964 24 6 0 2.542518 -1.445025 0.317701 25 1 0 1.378740 1.662917 -0.358177 26 1 0 5.419487 0.443804 0.205840 27 1 0 4.638355 -1.904971 0.585472 28 1 0 2.295147 -2.454649 0.494667 29 7 0 3.843123 2.328578 -0.308009 30 1 0 3.259814 3.095850 -0.512367 31 1 0 4.813741 2.482635 -0.250433 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6831194 0.2686568 0.2004418 Standard basis: 6-31G(d) (6D, 7F) There are 296 symmetry adapted cartesian basis functions of A symmetry. There are 296 symmetry adapted basis functions of A symmetry. 296 basis functions, 556 primitive gaussians, 296 cartesian basis functions 65 alpha electrons 65 beta electrons nuclear repulsion energy 1294.4929239412 Hartrees. NAtoms= 31 NActive= 31 NUniq= 31 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= 296 RedAO= T EigKep= 4.17D-04 NBF= 296 NBsUse= 296 1.00D-06 EigRej= -1.00D+00 NBFU= 296 Initial guess from the checkpoint file: "gau.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999999 -0.000387 0.000649 -0.000674 Ang= -0.12 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -849.923183222 A.U. after 13 cycles NFock= 13 Conv=0.77D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.011594923 0.001865372 0.008676934 2 6 0.005340488 0.002152661 0.009528214 3 8 -0.002234753 0.008058942 -0.005514655 4 8 -0.020157304 -0.019303777 0.008988553 5 6 0.010580419 0.028120014 -0.018133971 6 7 -0.023231187 -0.036523406 0.008007697 7 6 0.030498157 0.004981846 0.022391846 8 8 -0.006802166 -0.007546609 -0.007594259 9 7 0.003699977 -0.005152288 -0.015015344 10 6 -0.009961527 0.001260424 -0.006603720 11 6 0.002471451 0.012990274 0.002396028 12 1 -0.007586485 -0.003871515 0.000359190 13 1 -0.001207187 -0.005965523 -0.000419086 14 1 -0.003832205 0.002918061 -0.000614095 15 1 0.003933186 -0.003235513 0.001544092 16 1 0.010609310 -0.000529349 0.005211022 17 6 0.007617850 -0.016540785 0.002344358 18 1 0.004104843 0.000968789 -0.002381414 19 1 -0.012875387 0.019920803 -0.005504753 20 6 0.047073796 0.056901091 -0.008333510 21 6 -0.091200711 0.050802738 -0.010510431 22 6 0.045558651 0.002281571 0.001156875 23 6 0.018992524 0.013710275 -0.000592945 24 6 -0.019337584 -0.015379750 0.001156781 25 1 -0.002903965 -0.004126550 -0.003185354 26 1 -0.002155477 0.001030668 -0.000664622 27 1 -0.003639116 0.002452759 -0.000637093 28 1 0.006270149 0.013833262 -0.003365776 29 7 -0.001052154 -0.090292263 0.014960987 30 1 0.003515745 -0.008688710 0.001247553 31 1 -0.003684263 -0.007093511 0.001100898 ------------------------------------------------------------------- Cartesian Forces: Max 0.091200711 RMS 0.019821906 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.106688494 RMS 0.014369696 Search for a local minimum. Step number 11 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 11 6 ITU= 0 0 0 0 -1 1 1 0 1 1 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.03487693 RMS(Int)= 0.00018689 Iteration 2 RMS(Cart)= 0.00037404 RMS(Int)= 0.00000718 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000718 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86166 0.00635 0.00000 0.00298 0.00298 2.86463 R2 2.67693 -0.02228 0.00000 -0.01044 -0.01044 2.66649 R3 2.80506 -0.01883 0.00000 -0.00882 -0.00882 2.79624 R4 2.05401 -0.00769 0.00000 -0.00361 -0.00361 2.05040 R5 2.06217 -0.00606 0.00000 -0.00284 -0.00284 2.05933 R6 2.06625 -0.00469 0.00000 -0.00220 -0.00220 2.06406 R7 2.06226 -0.00484 0.00000 -0.00227 -0.00227 2.06000 R8 1.82829 -0.02305 0.00000 -0.01080 -0.01080 1.81749 R9 2.26930 -0.00602 0.00000 -0.00282 -0.00282 2.26648 R10 2.67710 -0.00708 0.00000 -0.00332 -0.00332 2.67378 R11 2.80505 -0.01772 0.00000 -0.00830 -0.00831 2.79675 R12 2.54882 0.00505 0.00000 0.00237 0.00237 2.55119 R13 1.88822 -0.00271 0.00000 -0.00127 -0.00127 1.88695 R14 2.27971 -0.00930 0.00000 -0.00436 -0.00436 2.27535 R15 2.63939 -0.01888 0.00000 -0.00885 -0.00885 2.63054 R16 2.57211 0.00329 0.00000 0.00154 0.00154 2.57365 R17 2.54516 0.00055 0.00000 0.00026 0.00026 2.54541 R18 2.00761 0.00024 0.00000 0.00011 0.00011 2.00772 R19 2.84095 -0.00457 0.00000 -0.00214 -0.00214 2.83881 R20 2.73705 -0.00925 0.00000 -0.00433 -0.00435 2.73270 R21 2.57802 -0.00425 0.00000 -0.00199 -0.00200 2.57602 R22 2.47754 0.06949 0.00000 0.03257 0.03257 2.51010 R23 2.02123 -0.00044 0.00000 -0.00021 -0.00021 2.02102 R24 2.78517 -0.02574 0.00000 -0.01206 -0.01205 2.77312 R25 2.43834 0.10669 0.00000 0.05000 0.05000 2.48834 R26 2.54102 0.00800 0.00000 0.00375 0.00376 2.54479 R27 2.02620 0.00129 0.00000 0.00061 0.00061 2.02680 R28 2.73858 -0.02315 0.00000 -0.01085 -0.01085 2.72773 R29 2.02318 0.00443 0.00000 0.00208 0.00208 2.02525 R30 1.99261 0.01406 0.00000 0.00659 0.00659 1.99920 R31 1.86185 0.00823 0.00000 0.00386 0.00386 1.86571 R32 1.86035 0.00619 0.00000 0.00290 0.00290 1.86325 A1 1.91712 0.00966 0.00000 0.00453 0.00455 1.92167 A2 1.88735 0.01595 0.00000 0.00748 0.00749 1.89484 A3 1.91414 -0.00419 0.00000 -0.00196 -0.00197 1.91217 A4 1.95762 -0.02519 0.00000 -0.01181 -0.01182 1.94580 A5 1.94296 0.00264 0.00000 0.00124 0.00122 1.94418 A6 1.84250 0.00124 0.00000 0.00058 0.00057 1.84307 A7 1.92282 0.00083 0.00000 0.00039 0.00039 1.92321 A8 1.91932 0.00176 0.00000 0.00083 0.00083 1.92015 A9 1.93331 -0.00082 0.00000 -0.00039 -0.00039 1.93292 A10 1.88680 -0.00098 0.00000 -0.00046 -0.00046 1.88634 A11 1.90767 -0.00017 0.00000 -0.00008 -0.00008 1.90759 A12 1.89305 -0.00066 0.00000 -0.00031 -0.00031 1.89275 A13 1.95316 -0.01434 0.00000 -0.00672 -0.00672 1.94644 A14 1.95279 0.03726 0.00000 0.01746 0.01747 1.97026 A15 2.29973 -0.02741 0.00000 -0.01284 -0.01284 2.28689 A16 2.03011 -0.00981 0.00000 -0.00460 -0.00460 2.02551 A17 2.19169 0.01815 0.00000 0.00851 0.00851 2.20020 A18 1.99911 -0.00471 0.00000 -0.00221 -0.00221 1.99690 A19 2.09168 -0.01343 0.00000 -0.00629 -0.00630 2.08538 A20 2.13135 0.01044 0.00000 0.00489 0.00489 2.13625 A21 2.02928 -0.01577 0.00000 -0.00739 -0.00739 2.02189 A22 2.11692 0.00587 0.00000 0.00275 0.00275 2.11967 A23 2.06041 -0.00235 0.00000 -0.00110 -0.00110 2.05931 A24 2.11857 -0.00420 0.00000 -0.00197 -0.00197 2.11660 A25 2.10180 0.00657 0.00000 0.00308 0.00308 2.10488 A26 2.20513 -0.00256 0.00000 -0.00120 -0.00120 2.20393 A27 2.01714 -0.00989 0.00000 -0.00463 -0.00463 2.01250 A28 2.05974 0.01253 0.00000 0.00587 0.00587 2.06562 A29 2.00763 0.00345 0.00000 0.00162 0.00161 2.00924 A30 2.18618 -0.03410 0.00000 -0.01598 -0.01598 2.17020 A31 2.08905 0.03064 0.00000 0.01436 0.01436 2.10341 A32 2.02970 0.03395 0.00000 0.01591 0.01593 2.04563 A33 2.19085 -0.03542 0.00000 -0.01660 -0.01658 2.17427 A34 2.06260 0.00147 0.00000 0.00069 0.00066 2.06326 A35 2.09835 0.00382 0.00000 0.00179 0.00178 2.10012 A36 2.10838 0.00272 0.00000 0.00128 0.00128 2.10966 A37 2.07646 -0.00654 0.00000 -0.00307 -0.00306 2.07340 A38 2.15295 -0.02802 0.00000 -0.01313 -0.01312 2.13983 A39 2.16304 -0.00224 0.00000 -0.00105 -0.00105 2.16199 A40 1.96700 0.03027 0.00000 0.01418 0.01418 1.98118 A41 2.02316 0.01565 0.00000 0.00734 0.00737 2.03052 A42 2.08275 -0.00573 0.00000 -0.00269 -0.00270 2.08005 A43 2.17726 -0.00992 0.00000 -0.00465 -0.00466 2.17260 A44 2.12537 0.00451 0.00000 0.00211 0.00213 2.12750 A45 2.10828 -0.00228 0.00000 -0.00107 -0.00108 2.10720 A46 2.04951 -0.00222 0.00000 -0.00104 -0.00105 2.04847 A47 2.10378 0.00259 0.00000 0.00121 0.00120 2.10498 A48 2.15067 -0.00782 0.00000 -0.00367 -0.00366 2.14701 A49 2.02873 0.00523 0.00000 0.00245 0.00246 2.03119 A50 2.11469 0.00257 0.00000 0.00120 0.00120 2.11589 A51 2.10381 0.00353 0.00000 0.00165 0.00165 2.10546 A52 2.06461 -0.00609 0.00000 -0.00285 -0.00285 2.06175 D1 3.12427 0.00744 0.00000 0.00348 0.00348 3.12775 D2 1.04628 0.00703 0.00000 0.00329 0.00329 1.04957 D3 -1.04604 0.00723 0.00000 0.00339 0.00338 -1.04265 D4 -1.01739 -0.00738 0.00000 -0.00346 -0.00345 -1.02085 D5 -3.09538 -0.00779 0.00000 -0.00365 -0.00364 -3.09902 D6 1.09549 -0.00759 0.00000 -0.00356 -0.00355 1.09194 D7 0.98356 0.00056 0.00000 0.00026 0.00026 0.98383 D8 -1.09442 0.00015 0.00000 0.00007 0.00007 -1.09435 D9 3.09644 0.00036 0.00000 0.00017 0.00017 3.09661 D10 -1.07505 0.00218 0.00000 0.00102 0.00101 -1.07404 D11 3.10871 -0.00805 0.00000 -0.00377 -0.00376 3.10495 D12 1.04852 0.00522 0.00000 0.00245 0.00245 1.05097 D13 1.58676 -0.00096 0.00000 -0.00045 -0.00043 1.58632 D14 -1.48073 -0.00150 0.00000 -0.00070 -0.00069 -1.48141 D15 -2.57980 0.00602 0.00000 0.00282 0.00280 -2.57700 D16 0.63590 0.00548 0.00000 0.00257 0.00255 0.63844 D17 -0.46089 -0.00444 0.00000 -0.00208 -0.00208 -0.46297 D18 2.75481 -0.00498 0.00000 -0.00234 -0.00233 2.75248 D19 -3.13945 -0.00130 0.00000 -0.00061 -0.00062 -3.14007 D20 0.04276 -0.00126 0.00000 -0.00059 -0.00060 0.04216 D21 -0.02930 -0.00055 0.00000 -0.00026 -0.00026 -0.02956 D22 -3.13027 -0.00051 0.00000 -0.00024 -0.00024 -3.13051 D23 -3.14016 0.00151 0.00000 0.00071 0.00070 -3.13946 D24 -0.02625 0.00184 0.00000 0.00086 0.00086 -0.02540 D25 0.04055 -0.00097 0.00000 -0.00045 -0.00046 0.04009 D26 -3.12873 -0.00064 0.00000 -0.00030 -0.00030 -3.12903 D27 -3.02029 -0.00374 0.00000 -0.00175 -0.00175 -3.02205 D28 0.00882 0.00187 0.00000 0.00088 0.00088 0.00969 D29 0.07869 -0.00355 0.00000 -0.00166 -0.00166 0.07703 D30 3.10780 0.00207 0.00000 0.00097 0.00097 3.10877 D31 -3.06885 -0.00184 0.00000 -0.00086 -0.00086 -3.06971 D32 -0.00062 -0.00177 0.00000 -0.00083 -0.00083 -0.00145 D33 -0.03874 0.00406 0.00000 0.00190 0.00190 -0.03684 D34 3.02949 0.00412 0.00000 0.00193 0.00193 3.03142 D35 3.08306 0.00061 0.00000 0.00029 0.00029 3.08335 D36 -0.11202 0.00287 0.00000 0.00135 0.00134 -0.11068 D37 0.01732 0.00044 0.00000 0.00021 0.00021 0.01753 D38 3.10542 0.00271 0.00000 0.00127 0.00127 3.10669 D39 -0.03717 0.00075 0.00000 0.00035 0.00035 -0.03681 D40 3.13045 0.00152 0.00000 0.00071 0.00071 3.13116 D41 -3.12410 -0.00094 0.00000 -0.00044 -0.00044 -3.12454 D42 0.04352 -0.00017 0.00000 -0.00008 -0.00008 0.04344 D43 2.94906 -0.00282 0.00000 -0.00132 -0.00132 2.94774 D44 -0.20091 -0.00162 0.00000 -0.00076 -0.00076 -0.20166 D45 -0.22141 -0.00294 0.00000 -0.00138 -0.00138 -0.22279 D46 2.91181 -0.00173 0.00000 -0.00081 -0.00081 2.91100 D47 -3.13163 -0.00031 0.00000 -0.00014 -0.00014 -3.13177 D48 0.01191 -0.00135 0.00000 -0.00063 -0.00063 0.01127 D49 0.01769 -0.00122 0.00000 -0.00057 -0.00057 0.01712 D50 -3.12196 -0.00227 0.00000 -0.00106 -0.00106 -3.12302 D51 3.13081 0.00017 0.00000 0.00008 0.00009 3.13089 D52 -0.00694 -0.00003 0.00000 -0.00001 -0.00001 -0.00695 D53 -0.01930 0.00154 0.00000 0.00072 0.00072 -0.01858 D54 3.12614 0.00133 0.00000 0.00063 0.00062 3.12676 D55 -0.00710 0.00008 0.00000 0.00004 0.00004 -0.00706 D56 3.11239 0.00087 0.00000 0.00041 0.00041 3.11280 D57 3.13259 0.00112 0.00000 0.00052 0.00053 3.13311 D58 -0.03111 0.00191 0.00000 0.00089 0.00089 -0.03022 D59 -0.00178 0.00070 0.00000 0.00033 0.00033 -0.00146 D60 -3.13760 -0.00001 0.00000 -0.00000 -0.00000 -3.13760 D61 -3.12350 0.00027 0.00000 0.00013 0.00013 -3.12337 D62 0.02388 -0.00043 0.00000 -0.00020 -0.00020 0.02367 D63 0.01009 -0.00014 0.00000 -0.00007 -0.00007 0.01002 D64 3.13773 -0.00006 0.00000 -0.00003 -0.00003 3.13770 D65 3.13167 -0.00005 0.00000 -0.00002 -0.00002 3.13164 D66 -0.02388 0.00003 0.00000 0.00001 0.00001 -0.02387 D67 0.00016 -0.00034 0.00000 -0.00016 -0.00016 0.00000 D68 -3.13425 -0.00080 0.00000 -0.00038 -0.00038 -3.13462 D69 3.13562 0.00044 0.00000 0.00020 0.00020 3.13582 D70 0.00121 -0.00003 0.00000 -0.00002 -0.00002 0.00120 D71 0.01086 -0.00077 0.00000 -0.00036 -0.00036 0.01049 D72 -3.13432 -0.00061 0.00000 -0.00029 -0.00029 -3.13461 D73 -3.13769 -0.00032 0.00000 -0.00015 -0.00015 -3.13784 D74 0.00032 -0.00016 0.00000 -0.00007 -0.00007 0.00024 Item Value Threshold Converged? Maximum Force 0.106688 0.000450 NO RMS Force 0.014370 0.000300 NO Maximum Displacement 0.133215 0.001800 NO RMS Displacement 0.034920 0.001200 NO Predicted change in Energy=-2.622615D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 6.823835 -5.125160 1.999940 2 6 0 6.941267 -4.889889 3.492858 3 8 0 6.562591 -6.487753 1.742748 4 8 0 2.993153 -1.670737 0.235495 5 6 0 3.702065 -2.548938 0.641313 6 7 0 5.073969 -2.203511 0.618632 7 6 0 6.098127 -2.989963 1.012560 8 8 0 7.231350 -2.588482 1.078806 9 7 0 5.748894 -4.257665 1.469393 10 6 0 4.444222 -4.646768 1.504783 11 6 0 3.383644 -3.915977 1.110503 12 1 0 7.733382 -4.796801 1.507813 13 1 0 7.156949 -3.840509 3.692450 14 1 0 7.758477 -5.487757 3.902414 15 1 0 5.260209 -1.273058 0.307760 16 1 0 4.275912 -5.641919 1.836631 17 6 0 1.994270 -4.481037 1.194459 18 1 0 6.019282 -5.171298 4.001854 19 1 0 7.276428 -7.049623 2.058578 20 6 0 1.871747 -5.901579 1.435715 21 6 0 0.672730 -6.468289 1.510229 22 6 0 -0.572643 -5.705812 1.364817 23 6 0 -0.441677 -4.382801 1.150492 24 6 0 0.852015 -3.747890 1.068036 25 1 0 2.739688 -6.514266 1.558518 26 1 0 -1.511567 -6.218986 1.438400 27 1 0 -1.305203 -3.757676 1.040392 28 1 0 0.853085 -2.702796 0.903748 29 7 0 0.480662 -7.757700 1.695743 30 1 0 1.241066 -8.378879 1.799036 31 1 0 -0.431929 -8.127481 1.746884 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515898 0.000000 3 O 1.411047 2.399885 0.000000 4 O 5.451645 6.046566 6.181937 0.000000 5 C 4.269454 4.909561 4.990995 1.199367 0.000000 6 N 3.675062 4.354837 4.672726 2.181843 1.414905 7 C 2.461836 3.236121 3.603253 3.461943 2.464435 8 O 2.729340 3.347876 4.011530 4.417663 3.556518 9 N 1.479705 2.432256 2.389585 3.976029 2.791948 10 C 2.477216 3.201060 2.816618 3.545906 2.386895 11 C 3.753417 4.390991 4.137568 2.441152 1.479975 12 H 1.085027 2.139279 2.070089 5.819007 4.696299 13 H 2.150787 1.089749 3.341032 5.830579 4.786838 14 H 2.150451 1.092253 2.663511 7.122096 5.977116 15 H 4.488551 5.104143 5.563132 2.302806 2.041308 16 H 2.604923 3.226880 2.439908 4.469831 3.365207 17 C 4.938461 5.470153 5.019670 3.132916 2.637336 18 H 2.158030 1.090103 2.670542 5.966309 4.851752 19 H 1.977836 2.614182 0.961774 7.113543 5.919534 20 C 5.044239 5.563756 4.737286 4.538513 3.901453 21 C 6.315053 6.761413 5.894480 5.479581 5.029234 22 C 7.446370 7.851951 7.187895 5.502009 5.363063 23 C 7.352573 7.762196 7.337667 4.471082 4.559926 24 C 6.199029 6.653038 6.369675 3.097121 3.121276 25 H 4.336442 4.902401 3.827431 5.027366 4.182256 26 H 8.425599 8.799869 8.084361 6.513528 6.425462 27 H 8.298916 8.677601 8.357559 4.845517 5.166532 28 H 6.536004 6.967986 6.901325 2.468116 2.865176 29 N 6.874492 7.293378 6.213278 6.745076 6.214537 30 H 6.464856 6.894518 5.647845 7.107294 6.433121 31 H 7.856467 8.239808 7.184151 7.463580 7.030813 6 7 8 9 10 6 N 0.000000 7 C 1.350032 0.000000 8 O 2.239253 1.204064 0.000000 9 N 2.323547 1.392023 2.266365 0.000000 10 C 2.674201 2.392214 3.490857 1.361918 0.000000 11 C 2.455947 2.869758 4.070392 2.416601 1.346974 12 H 3.819459 2.486764 2.304941 2.056778 3.292581 13 H 4.057946 3.004387 2.899007 2.664324 3.576986 14 H 5.364334 4.164972 4.081228 3.386908 4.176145 15 H 0.998533 2.036324 2.492037 3.239766 3.671596 16 H 3.734042 3.321510 4.316526 2.054434 1.062439 17 C 3.873403 4.370129 5.569753 3.771297 2.475082 18 H 4.598648 3.701393 4.084637 2.705770 2.998551 19 H 5.514442 4.354697 4.567687 3.236592 3.755235 20 C 4.959592 5.149646 6.311049 4.211395 2.863031 21 C 6.193075 6.463849 7.632465 5.536782 4.188331 22 C 6.686340 7.211040 8.408440 6.486131 5.129338 23 C 5.954372 6.687904 7.880360 6.200042 4.905835 24 C 4.517961 5.300870 6.483846 4.939674 3.728630 25 H 4.991479 4.898765 5.984725 3.762381 2.529006 26 H 7.756633 8.277401 9.473567 7.520773 6.160171 27 H 6.579297 7.443081 8.616335 7.084794 5.836268 28 H 4.259864 5.254025 6.381691 5.167835 4.127534 29 N 7.287500 7.399592 8.524859 6.328960 5.042239 30 H 7.363401 7.297260 8.362472 6.116664 4.927012 31 H 8.165861 8.341160 9.479066 7.297605 5.995900 11 12 13 14 15 11 C 0.000000 12 H 4.455775 0.000000 13 H 4.572743 2.453448 0.000000 14 H 5.422585 2.492422 1.766167 0.000000 15 H 3.339298 4.469169 4.652478 6.076724 0.000000 16 H 2.074194 3.574416 3.871630 4.052097 4.732149 17 C 1.502232 5.756327 5.770918 6.447681 4.663016 18 H 4.108811 3.049365 1.777925 1.770547 5.423910 19 H 5.086488 2.363759 3.603086 2.464047 6.363899 20 C 2.516785 5.965274 6.105262 6.396049 5.846123 21 C 3.744747 7.255803 7.328875 7.542665 7.034296 22 C 4.349758 8.356842 8.285158 8.711746 7.401949 23 C 3.853908 8.193331 8.030863 8.719893 6.549215 24 C 2.537558 6.974728 6.829958 7.665511 5.112239 25 H 2.714130 5.281027 5.587024 5.633455 5.948755 26 H 5.419821 9.353957 9.267204 9.619760 8.461531 27 H 4.692042 9.110119 8.868387 9.660986 7.057954 28 H 2.813945 7.217218 6.986412 8.026983 4.671413 29 N 4.850633 7.836082 7.993999 7.936537 8.174420 30 H 4.998221 7.420665 7.692821 7.433669 8.298801 31 H 5.718421 8.821728 8.930533 8.871144 9.025222 16 17 18 19 20 16 H 0.000000 17 C 2.639303 0.000000 18 H 2.819399 4.955668 0.000000 19 H 3.321745 5.936795 2.980745 0.000000 20 C 2.451155 1.446083 4.931573 5.560264 0.000000 21 C 3.711110 2.407353 6.039535 6.651876 1.328290 22 C 4.871876 2.849235 7.119912 7.993438 2.453242 23 C 4.930701 2.438324 7.106052 8.216186 2.782080 24 C 3.987625 1.363171 6.110157 7.290796 2.411103 25 H 1.788385 2.195952 4.304554 4.595507 1.069480 26 H 5.829794 3.920570 8.023878 8.848923 3.398172 27 H 5.944174 3.381347 8.025998 9.247595 3.853000 28 H 4.607001 2.132829 6.510096 7.841421 3.398952 29 N 4.347447 3.644011 6.533293 6.842182 2.334078 30 H 4.086888 4.015719 6.162169 6.185457 2.582010 31 H 5.324456 4.414541 7.445939 7.789589 3.218445 21 22 23 24 25 21 C 0.000000 22 C 1.467471 0.000000 23 C 2.391772 1.346642 0.000000 24 C 2.761928 2.439506 1.443451 0.000000 25 H 2.068032 3.415063 3.851066 3.384777 0.000000 26 H 2.199652 1.072539 2.144558 3.439477 4.263190 27 H 3.388272 2.106449 1.071718 2.157417 4.922233 28 H 3.818283 3.356098 2.135348 1.057929 4.302941 29 N 1.316772 2.330067 3.540897 4.075598 2.582277 30 H 2.014142 3.259351 4.384161 4.704442 2.404267 31 H 2.007286 2.455658 3.791887 4.614126 3.563298 26 27 28 29 30 26 H 0.000000 27 H 2.501807 0.000000 28 H 4.270951 2.406169 0.000000 29 N 2.530385 4.429333 5.130108 0.000000 30 H 3.517411 5.330528 5.759339 0.987292 0.000000 31 H 2.214302 4.511865 5.638204 0.985990 1.692581 31 31 H 0.000000 Stoichiometry C12H13N3O3 Framework group C1[X(C12H13N3O3)] Deg. of freedom 87 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 -2.912653 1.524668 -0.078233 2 6 0 -3.169400 1.844742 1.381076 3 8 0 -2.284422 2.618082 -0.711341 4 8 0 -0.050220 -3.114908 -0.113426 5 6 0 -0.520630 -2.011658 -0.107542 6 7 0 -1.931649 -2.014504 -0.212283 7 6 0 -2.729225 -0.925452 -0.232848 8 8 0 -3.930304 -1.004778 -0.203074 9 7 0 -2.080366 0.303530 -0.153375 10 6 0 -0.723108 0.366155 -0.059834 11 6 0 0.124359 -0.680782 -0.051993 12 1 0 -3.848677 1.270198 -0.564431 13 1 0 -3.667248 1.006558 1.868054 14 1 0 -3.818885 2.719045 1.463405 15 1 0 -2.341769 -2.924568 -0.237867 16 1 0 -0.314153 1.346476 -0.037393 17 6 0 1.607350 -0.461056 0.043713 18 1 0 -2.234824 2.059262 1.899607 19 1 0 -2.838922 3.403662 -0.691241 20 6 0 2.090440 0.886791 -0.158989 21 6 0 3.391191 1.149163 -0.099306 22 6 0 4.394544 0.114833 0.178033 23 6 0 3.927837 -1.133025 0.374195 24 6 0 2.518244 -1.438184 0.315236 25 1 0 1.411654 1.689015 -0.357669 26 1 0 5.430786 0.388700 0.217267 27 1 0 4.598372 -1.941239 0.588094 28 1 0 2.247835 -2.446063 0.489228 29 7 0 3.909317 2.342383 -0.303410 30 1 0 3.337342 3.120663 -0.508030 31 1 0 4.883252 2.484097 -0.243876 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6891045 0.2661676 0.1995666 Standard basis: 6-31G(d) (6D, 7F) There are 296 symmetry adapted cartesian basis functions of A symmetry. There are 296 symmetry adapted basis functions of A symmetry. 296 basis functions, 556 primitive gaussians, 296 cartesian basis functions 65 alpha electrons 65 beta electrons nuclear repulsion energy 1293.7699832181 Hartrees. NAtoms= 31 NActive= 31 NUniq= 31 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= 296 RedAO= T EigKep= 4.19D-04 NBF= 296 NBsUse= 296 1.00D-06 EigRej= -1.00D+00 NBFU= 296 Initial guess from the checkpoint file: "gau.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999999 -0.000320 0.000726 -0.000852 Ang= -0.13 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -849.936358865 A.U. after 13 cycles NFock= 13 Conv=0.76D-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 0.010923982 0.002822213 0.009044325 2 6 0.004559461 0.001781373 0.007983798 3 8 -0.004535532 0.007541132 -0.006229043 4 8 -0.016442074 -0.015498400 0.007650496 5 6 0.010456832 0.024154261 -0.016504589 6 7 -0.022033510 -0.031315701 0.006238525 7 6 0.024545666 0.004905432 0.021185755 8 8 -0.003760801 -0.005415971 -0.007577226 9 7 0.002687372 -0.005749015 -0.013426547 10 6 -0.011580879 0.000556338 -0.006518104 11 6 0.002692818 0.009976576 0.003168164 12 1 -0.006145225 -0.003530432 -0.000158020 13 1 -0.000977313 -0.004912831 -0.000356598 14 1 -0.003218032 0.002386489 -0.000492133 15 1 0.004085973 -0.002317122 0.001214445 16 1 0.008663829 -0.001577228 0.004942552 17 6 0.008442141 -0.018371194 0.002871425 18 1 0.003332897 0.000805996 -0.001970281 19 1 -0.009267620 0.015364361 -0.003733574 20 6 0.030517167 0.044129467 -0.006345992 21 6 -0.073245025 0.033068508 -0.007849757 22 6 0.042841599 -0.003299007 0.002041907 23 6 0.017745986 0.013614670 -0.000537203 24 6 -0.022005123 -0.010510377 0.000522386 25 1 -0.001105673 -0.003624946 -0.002779622 26 1 -0.002138095 0.001302416 -0.000723446 27 1 -0.003072723 0.001686141 -0.000489012 28 1 0.006041911 0.010253054 -0.002749250 29 7 0.002782945 -0.057202988 0.009921016 30 1 0.002137515 -0.006142264 0.000881086 31 1 -0.002930472 -0.004880950 0.000774515 ------------------------------------------------------------------- Cartesian Forces: Max 0.073245025 RMS 0.015435861 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.068149297 RMS 0.010571000 Search for a local minimum. Step number 12 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 12 6 ITU= 0 0 0 0 0 -1 1 1 0 1 1 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.03728735 RMS(Int)= 0.00023364 Iteration 2 RMS(Cart)= 0.00044625 RMS(Int)= 0.00001185 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00001185 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86463 0.00538 0.00000 0.00395 0.00395 2.86858 R2 2.66649 -0.01775 0.00000 -0.01302 -0.01302 2.65347 R3 2.79624 -0.01545 0.00000 -0.01134 -0.01134 2.78490 R4 2.05040 -0.00615 0.00000 -0.00451 -0.00451 2.04589 R5 2.05933 -0.00499 0.00000 -0.00366 -0.00366 2.05567 R6 2.06406 -0.00390 0.00000 -0.00286 -0.00286 2.06120 R7 2.06000 -0.00395 0.00000 -0.00290 -0.00290 2.05710 R8 1.81749 -0.01708 0.00000 -0.01253 -0.01253 1.80496 R9 2.26648 -0.00422 0.00000 -0.00309 -0.00309 2.26338 R10 2.67378 -0.00754 0.00000 -0.00553 -0.00553 2.66825 R11 2.79675 -0.01343 0.00000 -0.00985 -0.00986 2.78689 R12 2.55119 0.00512 0.00000 0.00376 0.00376 2.55495 R13 1.88695 -0.00178 0.00000 -0.00130 -0.00130 1.88565 R14 2.27535 -0.00576 0.00000 -0.00423 -0.00423 2.27112 R15 2.63054 -0.01443 0.00000 -0.01059 -0.01059 2.61996 R16 2.57365 0.00332 0.00000 0.00244 0.00244 2.57609 R17 2.54541 -0.00143 0.00000 -0.00105 -0.00105 2.54436 R18 2.00772 0.00165 0.00000 0.00121 0.00121 2.00893 R19 2.83881 -0.00582 0.00000 -0.00427 -0.00427 2.83454 R20 2.73270 -0.01180 0.00000 -0.00866 -0.00868 2.72402 R21 2.57602 -0.00076 0.00000 -0.00056 -0.00058 2.57544 R22 2.51010 0.04606 0.00000 0.03379 0.03379 2.54389 R23 2.02102 0.00086 0.00000 0.00063 0.00063 2.02165 R24 2.77312 -0.02555 0.00000 -0.01875 -0.01873 2.75439 R25 2.48834 0.06815 0.00000 0.05000 0.05000 2.53834 R26 2.54479 0.00783 0.00000 0.00575 0.00577 2.55055 R27 2.02680 0.00120 0.00000 0.00088 0.00088 2.02768 R28 2.72773 -0.02213 0.00000 -0.01624 -0.01623 2.71149 R29 2.02525 0.00351 0.00000 0.00257 0.00257 2.02783 R30 1.99920 0.01056 0.00000 0.00775 0.00775 2.00694 R31 1.86571 0.00560 0.00000 0.00411 0.00411 1.86982 R32 1.86325 0.00458 0.00000 0.00336 0.00336 1.86661 A1 1.92167 0.00883 0.00000 0.00648 0.00652 1.92819 A2 1.89484 0.01408 0.00000 0.01033 0.01036 1.90519 A3 1.91217 -0.00361 0.00000 -0.00265 -0.00266 1.90951 A4 1.94580 -0.02252 0.00000 -0.01653 -0.01655 1.92925 A5 1.94418 0.00213 0.00000 0.00156 0.00153 1.94571 A6 1.84307 0.00114 0.00000 0.00083 0.00081 1.84388 A7 1.92321 0.00070 0.00000 0.00051 0.00051 1.92372 A8 1.92015 0.00145 0.00000 0.00106 0.00106 1.92121 A9 1.93292 -0.00070 0.00000 -0.00051 -0.00051 1.93241 A10 1.88634 -0.00080 0.00000 -0.00058 -0.00058 1.88576 A11 1.90759 -0.00014 0.00000 -0.00010 -0.00010 1.90749 A12 1.89275 -0.00054 0.00000 -0.00040 -0.00040 1.89235 A13 1.94644 -0.01206 0.00000 -0.00885 -0.00885 1.93759 A14 1.97026 0.03082 0.00000 0.02261 0.02261 1.99287 A15 2.28689 -0.02192 0.00000 -0.01608 -0.01608 2.27081 A16 2.02551 -0.00885 0.00000 -0.00649 -0.00650 2.01901 A17 2.20020 0.01543 0.00000 0.01132 0.01132 2.21153 A18 1.99690 -0.00341 0.00000 -0.00251 -0.00251 1.99439 A19 2.08538 -0.01200 0.00000 -0.00881 -0.00881 2.07658 A20 2.13625 0.00793 0.00000 0.00582 0.00582 2.14206 A21 2.02189 -0.01326 0.00000 -0.00973 -0.00972 2.01217 A22 2.11967 0.00586 0.00000 0.00430 0.00429 2.12396 A23 2.05931 -0.00142 0.00000 -0.00104 -0.00105 2.05827 A24 2.11660 -0.00382 0.00000 -0.00280 -0.00280 2.11380 A25 2.10488 0.00526 0.00000 0.00386 0.00386 2.10874 A26 2.20393 -0.00268 0.00000 -0.00197 -0.00197 2.20195 A27 2.01250 -0.00801 0.00000 -0.00588 -0.00588 2.00663 A28 2.06562 0.01076 0.00000 0.00790 0.00790 2.07352 A29 2.00924 0.00413 0.00000 0.00303 0.00302 2.01227 A30 2.17020 -0.02526 0.00000 -0.01853 -0.01853 2.15167 A31 2.10341 0.02113 0.00000 0.01550 0.01550 2.11892 A32 2.04563 0.02387 0.00000 0.01751 0.01753 2.06316 A33 2.17427 -0.02588 0.00000 -0.01899 -0.01897 2.15530 A34 2.06326 0.00202 0.00000 0.00148 0.00144 2.06471 A35 2.10012 0.00372 0.00000 0.00273 0.00270 2.10282 A36 2.10966 0.00138 0.00000 0.00101 0.00102 2.11068 A37 2.07340 -0.00509 0.00000 -0.00374 -0.00372 2.06968 A38 2.13983 -0.02115 0.00000 -0.01552 -0.01551 2.12433 A39 2.16199 -0.00448 0.00000 -0.00329 -0.00330 2.15869 A40 1.98118 0.02564 0.00000 0.01881 0.01881 1.99999 A41 2.03052 0.01357 0.00000 0.00996 0.01000 2.04052 A42 2.08005 -0.00449 0.00000 -0.00329 -0.00332 2.07674 A43 2.17260 -0.00908 0.00000 -0.00666 -0.00668 2.16591 A44 2.12750 0.00217 0.00000 0.00159 0.00162 2.12912 A45 2.10720 -0.00150 0.00000 -0.00110 -0.00112 2.10608 A46 2.04847 -0.00066 0.00000 -0.00049 -0.00050 2.04796 A47 2.10498 -0.00031 0.00000 -0.00023 -0.00024 2.10474 A48 2.14701 -0.00586 0.00000 -0.00430 -0.00429 2.14272 A49 2.03119 0.00617 0.00000 0.00453 0.00453 2.03572 A50 2.11589 0.00210 0.00000 0.00154 0.00154 2.11743 A51 2.10546 0.00218 0.00000 0.00160 0.00160 2.10706 A52 2.06175 -0.00428 0.00000 -0.00314 -0.00314 2.05861 D1 3.12775 0.00661 0.00000 0.00485 0.00484 3.13258 D2 1.04957 0.00626 0.00000 0.00459 0.00458 1.05414 D3 -1.04265 0.00644 0.00000 0.00473 0.00471 -1.03794 D4 -1.02085 -0.00660 0.00000 -0.00485 -0.00483 -1.02568 D5 -3.09902 -0.00696 0.00000 -0.00510 -0.00509 -3.10411 D6 1.09194 -0.00677 0.00000 -0.00497 -0.00496 1.08698 D7 0.98383 0.00052 0.00000 0.00038 0.00038 0.98421 D8 -1.09435 0.00017 0.00000 0.00012 0.00012 -1.09423 D9 3.09661 0.00035 0.00000 0.00026 0.00026 3.09687 D10 -1.07404 0.00180 0.00000 0.00132 0.00130 -1.07274 D11 3.10495 -0.00708 0.00000 -0.00519 -0.00517 3.09978 D12 1.05097 0.00473 0.00000 0.00347 0.00347 1.05444 D13 1.58632 -0.00079 0.00000 -0.00058 -0.00055 1.58577 D14 -1.48141 -0.00126 0.00000 -0.00092 -0.00089 -1.48231 D15 -2.57700 0.00533 0.00000 0.00391 0.00387 -2.57313 D16 0.63844 0.00486 0.00000 0.00357 0.00353 0.64198 D17 -0.46297 -0.00407 0.00000 -0.00299 -0.00298 -0.46596 D18 2.75248 -0.00454 0.00000 -0.00333 -0.00333 2.74915 D19 -3.14007 -0.00137 0.00000 -0.00101 -0.00102 -3.14109 D20 0.04216 -0.00134 0.00000 -0.00098 -0.00100 0.04117 D21 -0.02956 -0.00045 0.00000 -0.00033 -0.00033 -0.02989 D22 -3.13051 -0.00042 0.00000 -0.00031 -0.00031 -3.13082 D23 -3.13946 0.00125 0.00000 0.00091 0.00090 -3.13856 D24 -0.02540 0.00173 0.00000 0.00127 0.00126 -0.02414 D25 0.04009 -0.00110 0.00000 -0.00080 -0.00081 0.03928 D26 -3.12903 -0.00061 0.00000 -0.00045 -0.00045 -3.12948 D27 -3.02205 -0.00376 0.00000 -0.00276 -0.00276 -3.02480 D28 0.00969 0.00191 0.00000 0.00140 0.00140 0.01109 D29 0.07703 -0.00357 0.00000 -0.00262 -0.00262 0.07441 D30 3.10877 0.00210 0.00000 0.00154 0.00153 3.11030 D31 -3.06971 -0.00190 0.00000 -0.00139 -0.00139 -3.07110 D32 -0.00145 -0.00183 0.00000 -0.00134 -0.00134 -0.00279 D33 -0.03684 0.00387 0.00000 0.00284 0.00284 -0.03400 D34 3.03142 0.00394 0.00000 0.00289 0.00289 3.03431 D35 3.08335 0.00061 0.00000 0.00045 0.00046 3.08381 D36 -0.11068 0.00259 0.00000 0.00190 0.00190 -0.10878 D37 0.01753 0.00043 0.00000 0.00031 0.00032 0.01785 D38 3.10669 0.00241 0.00000 0.00177 0.00176 3.10845 D39 -0.03681 0.00090 0.00000 0.00066 0.00067 -0.03615 D40 3.13116 0.00122 0.00000 0.00090 0.00089 3.13205 D41 -3.12454 -0.00061 0.00000 -0.00045 -0.00045 -3.12499 D42 0.04344 -0.00029 0.00000 -0.00021 -0.00022 0.04322 D43 2.94774 -0.00240 0.00000 -0.00176 -0.00176 2.94597 D44 -0.20166 -0.00151 0.00000 -0.00111 -0.00111 -0.20277 D45 -0.22279 -0.00220 0.00000 -0.00161 -0.00161 -0.22440 D46 2.91100 -0.00130 0.00000 -0.00096 -0.00096 2.91004 D47 -3.13177 -0.00037 0.00000 -0.00027 -0.00026 -3.13203 D48 0.01127 -0.00123 0.00000 -0.00091 -0.00090 0.01037 D49 0.01712 -0.00107 0.00000 -0.00078 -0.00078 0.01634 D50 -3.12302 -0.00193 0.00000 -0.00142 -0.00142 -3.12444 D51 3.13089 0.00035 0.00000 0.00026 0.00026 3.13116 D52 -0.00695 0.00018 0.00000 0.00013 0.00013 -0.00682 D53 -0.01858 0.00134 0.00000 0.00099 0.00099 -0.01759 D54 3.12676 0.00117 0.00000 0.00086 0.00086 3.12762 D55 -0.00706 0.00011 0.00000 0.00008 0.00009 -0.00697 D56 3.11280 0.00084 0.00000 0.00062 0.00062 3.11341 D57 3.13311 0.00097 0.00000 0.00071 0.00071 3.13383 D58 -0.03022 0.00170 0.00000 0.00125 0.00125 -0.02897 D59 -0.00146 0.00055 0.00000 0.00041 0.00040 -0.00105 D60 -3.13760 -0.00006 0.00000 -0.00004 -0.00005 -3.13765 D61 -3.12337 0.00017 0.00000 0.00013 0.00013 -3.12324 D62 0.02367 -0.00044 0.00000 -0.00032 -0.00032 0.02335 D63 0.01002 -0.00015 0.00000 -0.00011 -0.00011 0.00991 D64 3.13770 -0.00012 0.00000 -0.00009 -0.00009 3.13760 D65 3.13164 0.00002 0.00000 0.00002 0.00002 3.13166 D66 -0.02387 0.00005 0.00000 0.00004 0.00004 -0.02383 D67 0.00000 -0.00028 0.00000 -0.00021 -0.00021 -0.00021 D68 -3.13462 -0.00071 0.00000 -0.00052 -0.00052 -3.13514 D69 3.13582 0.00039 0.00000 0.00028 0.00028 3.13611 D70 0.00120 -0.00003 0.00000 -0.00003 -0.00003 0.00117 D71 0.01049 -0.00069 0.00000 -0.00051 -0.00051 0.00999 D72 -3.13461 -0.00055 0.00000 -0.00040 -0.00040 -3.13501 D73 -3.13784 -0.00029 0.00000 -0.00021 -0.00021 -3.13805 D74 0.00024 -0.00015 0.00000 -0.00011 -0.00011 0.00014 Item Value Threshold Converged? Maximum Force 0.068149 0.000450 NO RMS Force 0.010571 0.000300 NO Maximum Displacement 0.133860 0.001800 NO RMS Displacement 0.037273 0.001200 NO Predicted change in Energy=-1.563939D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 6.845380 -5.100901 2.002603 2 6 0 6.974146 -4.872861 3.497830 3 8 0 6.585020 -6.454052 1.732692 4 8 0 2.948370 -1.725128 0.248417 5 6 0 3.686797 -2.578443 0.649834 6 7 0 5.052206 -2.219536 0.626915 7 6 0 6.095645 -2.984492 1.019394 8 8 0 7.221039 -2.567052 1.079575 9 7 0 5.763170 -4.250952 1.475142 10 6 0 4.463508 -4.660498 1.513741 11 6 0 3.392970 -3.944839 1.120519 12 1 0 7.748013 -4.764597 1.508374 13 1 0 7.184773 -3.825277 3.701639 14 1 0 7.796867 -5.466942 3.897718 15 1 0 5.226246 -1.288004 0.314424 16 1 0 4.317257 -5.658618 1.849159 17 6 0 2.004813 -4.507652 1.199132 18 1 0 6.059223 -5.162330 4.011747 19 1 0 7.300107 -7.008204 2.039066 20 6 0 1.855220 -5.921568 1.436521 21 6 0 0.630777 -6.476803 1.504554 22 6 0 -0.580893 -5.681198 1.351749 23 6 0 -0.420210 -4.358020 1.139481 24 6 0 0.878373 -3.752113 1.066105 25 1 0 2.710621 -6.551492 1.562959 26 1 0 -1.534639 -6.168425 1.417453 27 1 0 -1.271390 -3.714778 1.024445 28 1 0 0.905819 -2.703164 0.902220 29 7 0 0.417499 -7.789761 1.691434 30 1 0 1.170230 -8.423019 1.798323 31 1 0 -0.500957 -8.150278 1.737834 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.517988 0.000000 3 O 1.404157 2.401520 0.000000 4 O 5.446072 6.055888 6.147440 0.000000 5 C 4.262561 4.917530 4.959096 1.197729 0.000000 6 N 3.662001 4.356161 4.637175 2.194043 1.411978 7 C 2.451120 3.237336 3.575770 3.476456 2.470628 8 O 2.722773 3.350473 3.992474 4.433436 3.560291 9 N 1.473705 2.438135 2.365464 3.975895 2.791012 10 C 2.471083 3.207025 2.786680 3.537384 2.384234 11 C 3.746156 4.397460 4.106104 2.425974 1.474760 12 H 1.082640 2.137412 2.063282 5.819144 4.691464 13 H 2.151541 1.087812 3.338700 5.855124 4.806657 14 H 2.151923 1.090739 2.670261 7.129270 5.982044 15 H 4.473224 5.102983 5.526826 2.320378 2.036575 16 H 2.593453 3.224064 2.406041 4.461902 3.365017 17 C 4.942529 5.487409 5.005143 3.088139 2.617756 18 H 2.158350 1.088570 2.671910 5.971132 4.858739 19 H 1.961099 2.606517 0.955143 7.074951 5.882921 20 C 5.088776 5.617133 4.768885 4.496296 3.892305 21 C 6.384548 6.839891 5.958656 5.433925 5.026631 22 C 7.477291 7.895422 7.217530 5.415121 5.322871 23 C 7.354294 7.778391 7.336109 4.367316 4.502683 24 C 6.188815 6.657914 6.349066 3.010344 3.072138 25 H 4.403831 4.973849 3.879339 5.007827 4.191877 26 H 8.467982 8.854709 8.130795 6.419261 6.382837 27 H 8.292170 8.686061 8.350355 4.729408 5.100510 28 H 6.499105 6.947616 6.856543 2.357123 2.795191 29 N 6.974556 7.400066 6.310636 6.728104 6.239477 30 H 6.579174 7.012659 5.762039 7.101109 6.466159 31 H 7.958484 8.349623 7.286171 7.443036 7.054529 6 7 8 9 10 6 N 0.000000 7 C 1.352021 0.000000 8 O 2.242655 1.201827 0.000000 9 N 2.313354 1.386422 2.262161 0.000000 10 C 2.662954 2.391076 3.489268 1.363209 0.000000 11 C 2.444050 2.870008 4.068670 2.416052 1.346419 12 H 3.810732 2.477538 2.300168 2.050497 3.286158 13 H 4.071876 3.014557 2.908550 2.675714 3.590233 14 H 5.364416 4.164308 4.084466 3.388721 4.176718 15 H 0.997844 2.032464 2.490104 3.227168 3.659761 16 H 3.723079 3.316945 4.310683 2.052335 1.063079 17 C 3.853506 4.368893 5.566797 3.777211 2.483450 18 H 4.596869 3.701146 4.084472 2.711573 3.006356 19 H 5.475268 4.322119 4.544304 3.206653 3.719406 20 C 4.957946 5.175096 6.338154 4.250238 2.898177 21 C 6.200292 6.503569 7.674524 5.594349 4.241330 22 C 6.651338 7.208249 8.404887 6.504458 5.149180 23 C 5.897727 6.660133 7.848556 6.193410 4.907369 24 C 4.467949 5.273647 6.452439 4.927210 3.725418 25 H 5.012488 4.947458 6.037656 3.823382 2.578933 26 H 7.720441 8.277507 9.473433 7.545731 6.185539 27 H 6.510119 7.403145 8.569811 7.069346 5.832912 28 H 4.183565 5.198766 6.319175 5.130083 4.106370 29 N 7.324009 7.468841 8.598791 6.414526 5.118012 30 H 7.411150 7.378619 8.451109 6.213348 5.008317 31 H 8.200333 8.409320 9.551698 7.383295 6.072454 11 12 13 14 15 11 C 0.000000 12 H 4.448464 0.000000 13 H 4.588490 2.451525 0.000000 14 H 5.424383 2.490911 1.763000 0.000000 15 H 3.327080 4.457749 4.663347 6.075492 0.000000 16 H 2.079005 3.561671 3.874980 4.042403 4.720587 17 C 1.499973 5.757256 5.793113 6.461462 4.639663 18 H 4.117085 3.045830 1.775033 1.767822 5.419820 19 H 5.049124 2.348622 3.592837 2.465126 6.324237 20 C 2.524281 6.005727 6.158680 6.447274 5.838907 21 C 3.766702 7.320295 7.403556 7.622329 7.032666 22 C 4.342811 8.380654 8.322980 8.758694 7.355207 23 C 3.835547 8.186651 8.042651 8.738302 6.479829 24 C 2.522559 6.957922 6.835355 7.669696 5.053797 25 H 2.730567 5.345212 5.658996 5.700635 5.965863 26 H 5.414226 9.388644 9.313217 9.680950 8.410990 27 H 4.671019 9.093181 8.870528 9.672593 6.972276 28 H 2.788428 7.171649 6.965712 8.006124 4.584132 29 N 4.895181 7.932311 8.096546 8.044765 8.203234 30 H 5.045205 7.532288 7.806189 7.553686 8.340364 31 H 5.764501 8.919697 9.035077 8.984390 9.050843 16 17 18 19 20 16 H 0.000000 17 C 2.663579 0.000000 18 H 2.820911 4.977715 0.000000 19 H 3.279458 5.915943 2.972964 0.000000 20 C 2.510187 1.441489 4.988174 5.584857 0.000000 21 C 3.791875 2.420499 6.122246 6.711785 1.346171 22 C 4.923393 2.843656 7.171887 8.021441 2.449411 23 C 4.963748 2.430368 7.133014 8.211944 2.776778 24 C 4.009222 1.362866 6.124274 7.265498 2.407899 25 H 1.860218 2.192673 4.374868 4.636663 1.069814 26 H 5.889903 3.915808 8.087604 8.896313 3.398889 27 H 5.974248 3.375304 8.047191 9.238326 3.849081 28 H 4.611866 2.133571 6.501864 7.791836 3.397789 29 N 4.446881 3.678881 6.642010 6.935558 2.371110 30 H 4.189066 4.047921 6.279618 6.295638 2.618658 31 H 5.425490 4.453966 7.558736 7.889973 3.257224 21 22 23 24 25 21 C 0.000000 22 C 1.457560 0.000000 23 C 2.393135 1.349695 0.000000 24 C 2.770827 2.435656 1.434861 0.000000 25 H 2.082004 3.411171 3.846135 3.382384 0.000000 26 H 2.188998 1.073004 2.144011 3.432875 4.264991 27 H 3.387850 2.109674 1.073080 2.150490 4.918674 28 H 3.831294 3.358732 2.133822 1.062029 4.301571 29 N 1.343231 2.357586 3.575368 4.111696 2.609257 30 H 2.040849 3.283815 4.414498 4.736950 2.435327 31 H 2.033657 2.500362 3.840022 4.658071 3.591787 26 27 28 29 30 26 H 0.000000 27 H 2.498828 0.000000 28 H 4.269583 2.403860 0.000000 29 N 2.552380 4.461245 5.170569 0.000000 30 H 3.541832 5.359845 5.795659 0.989467 0.000000 31 H 2.258072 4.558087 5.687559 0.987769 1.694377 31 31 H 0.000000 Stoichiometry C12H13N3O3 Framework group C1[X(C12H13N3O3)] Deg. of freedom 87 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 -2.944222 1.504082 -0.077705 2 6 0 -3.213756 1.833031 1.379495 3 8 0 -2.317776 2.585581 -0.717690 4 8 0 0.005242 -3.074017 -0.114732 5 6 0 -0.500616 -1.988366 -0.109768 6 7 0 -1.908710 -2.005857 -0.212967 7 6 0 -2.731080 -0.932869 -0.232079 8 8 0 -3.928555 -1.031351 -0.204817 9 7 0 -2.099538 0.298839 -0.153240 10 6 0 -0.742099 0.383096 -0.060508 11 6 0 0.119525 -0.651506 -0.053672 12 1 0 -3.874275 1.239822 -0.564816 13 1 0 -3.707165 0.996115 1.868835 14 1 0 -3.869719 2.701444 1.452182 15 1 0 -2.306683 -2.920516 -0.239592 16 1 0 -0.354417 1.372690 -0.037141 17 6 0 1.600686 -0.434541 0.041240 18 1 0 -2.285477 2.058413 1.901499 19 1 0 -2.875511 3.360868 -0.705028 20 6 0 2.107958 0.900084 -0.157112 21 6 0 3.430180 1.144617 -0.093025 22 6 0 4.392644 0.085826 0.184654 23 6 0 3.897458 -1.154987 0.376621 24 6 0 2.490701 -1.430287 0.312842 25 1 0 1.445624 1.716068 -0.357075 26 1 0 5.436420 0.330510 0.229376 27 1 0 4.551534 -1.978266 0.590860 28 1 0 2.194047 -2.435688 0.483347 29 7 0 3.974687 2.355278 -0.298162 30 1 0 3.413137 3.143804 -0.502939 31 1 0 4.951836 2.486115 -0.236924 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6967193 0.2639202 0.1989374 Standard basis: 6-31G(d) (6D, 7F) There are 296 symmetry adapted cartesian basis functions of A symmetry. There are 296 symmetry adapted basis functions of A symmetry. 296 basis functions, 556 primitive gaussians, 296 cartesian basis functions 65 alpha electrons 65 beta electrons nuclear repulsion energy 1293.8276472365 Hartrees. NAtoms= 31 NActive= 31 NUniq= 31 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= 296 RedAO= T EigKep= 4.16D-04 NBF= 296 NBsUse= 296 1.00D-06 EigRej= -1.00D+00 NBFU= 296 Initial guess from the checkpoint file: "gau.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999999 -0.000182 0.000833 -0.001074 Ang= -0.16 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -849.947021430 A.U. after 13 cycles NFock= 13 Conv=0.98D-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 0.010035535 0.004123829 0.009348105 2 6 0.003438790 0.001213047 0.005947941 3 8 -0.006895034 0.006330881 -0.006794227 4 8 -0.011629103 -0.010478921 0.005849387 5 6 0.010245949 0.019043494 -0.014368587 6 7 -0.019880696 -0.024379297 0.003990419 7 6 0.017596202 0.004813925 0.019604256 8 8 -0.001137882 -0.003154363 -0.007523971 9 7 0.001516976 -0.005959037 -0.011316454 10 6 -0.012294178 -0.000602578 -0.006042400 11 6 0.002719555 0.006655158 0.003948558 12 1 -0.004311807 -0.003044644 -0.000828626 13 1 -0.000713051 -0.003537649 -0.000286856 14 1 -0.002394406 0.001708319 -0.000355131 15 1 0.004181874 -0.001287298 0.000833775 16 1 0.006793345 -0.001923859 0.004486954 17 6 0.008965344 -0.019732600 0.003329862 18 1 0.002352753 0.000576474 -0.001416796 19 1 -0.004795391 0.009763604 -0.001713265 20 6 0.016027981 0.031973095 -0.004561605 21 6 -0.054944213 0.018350403 -0.005540131 22 6 0.037554372 -0.008281094 0.002757421 23 6 0.015419027 0.012912452 -0.000406582 24 6 -0.023860627 -0.004760841 -0.000127871 25 1 0.000216577 -0.003048525 -0.002441113 26 1 -0.002109318 0.001619046 -0.000792727 27 1 -0.002450339 0.000683787 -0.000292626 28 1 0.005392903 0.005875998 -0.001973694 29 7 0.006069687 -0.029280794 0.005729722 30 1 0.000791897 -0.003444903 0.000490183 31 1 -0.001902724 -0.002727106 0.000466077 ------------------------------------------------------------------- Cartesian Forces: Max 0.054944213 RMS 0.011602913 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.034796618 RMS 0.007051536 Search for a local minimum. Step number 13 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 13 6 ITU= 0 0 0 0 0 0 -1 1 1 0 1 1 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.03905306 RMS(Int)= 0.00031359 Iteration 2 RMS(Cart)= 0.00053895 RMS(Int)= 0.00002731 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00002731 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86858 0.00405 0.00000 0.00582 0.00582 2.87440 R2 2.65347 -0.01171 0.00000 -0.01682 -0.01682 2.63665 R3 2.78490 -0.01090 0.00000 -0.01566 -0.01566 2.76924 R4 2.04589 -0.00416 0.00000 -0.00598 -0.00598 2.03991 R5 2.05567 -0.00360 0.00000 -0.00517 -0.00517 2.05050 R6 2.06120 -0.00287 0.00000 -0.00412 -0.00412 2.05708 R7 2.05710 -0.00280 0.00000 -0.00402 -0.00402 2.05308 R8 1.80496 -0.00980 0.00000 -0.01409 -0.01409 1.79087 R9 2.26338 -0.00226 0.00000 -0.00324 -0.00324 2.26014 R10 2.66825 -0.00764 0.00000 -0.01098 -0.01098 2.65727 R11 2.78689 -0.00745 0.00000 -0.01070 -0.01071 2.77618 R12 2.55495 0.00458 0.00000 0.00658 0.00659 2.56154 R13 1.88565 -0.00073 0.00000 -0.00105 -0.00105 1.88460 R14 2.27112 -0.00254 0.00000 -0.00365 -0.00365 2.26748 R15 2.61996 -0.00947 0.00000 -0.01360 -0.01359 2.60637 R16 2.57609 0.00333 0.00000 0.00479 0.00479 2.58088 R17 2.54436 -0.00247 0.00000 -0.00354 -0.00355 2.54081 R18 2.00893 0.00229 0.00000 0.00329 0.00329 2.01222 R19 2.83454 -0.00501 0.00000 -0.00720 -0.00720 2.82733 R20 2.72402 -0.01328 0.00000 -0.01908 -0.01913 2.70489 R21 2.57544 0.00357 0.00000 0.00513 0.00510 2.58054 R22 2.54389 0.02520 0.00000 0.03621 0.03619 2.58009 R23 2.02165 0.00168 0.00000 0.00241 0.00241 2.02407 R24 2.75439 -0.02393 0.00000 -0.03439 -0.03436 2.72003 R25 2.53834 0.03480 0.00000 0.05000 0.05000 2.58834 R26 2.55055 0.00730 0.00000 0.01049 0.01053 2.56109 R27 2.02768 0.00109 0.00000 0.00157 0.00157 2.02925 R28 2.71149 -0.01942 0.00000 -0.02791 -0.02789 2.68360 R29 2.02783 0.00238 0.00000 0.00343 0.00343 2.03125 R30 2.00694 0.00625 0.00000 0.00898 0.00898 2.01592 R31 1.86982 0.00286 0.00000 0.00411 0.00411 1.87393 R32 1.86661 0.00279 0.00000 0.00400 0.00400 1.87062 A1 1.92819 0.00749 0.00000 0.01076 0.01086 1.93906 A2 1.90519 0.01142 0.00000 0.01641 0.01646 1.92165 A3 1.90951 -0.00273 0.00000 -0.00392 -0.00396 1.90555 A4 1.92925 -0.01860 0.00000 -0.02673 -0.02679 1.90246 A5 1.94571 0.00143 0.00000 0.00206 0.00198 1.94769 A6 1.84388 0.00097 0.00000 0.00139 0.00132 1.84520 A7 1.92372 0.00049 0.00000 0.00070 0.00070 1.92442 A8 1.92121 0.00103 0.00000 0.00148 0.00148 1.92269 A9 1.93241 -0.00051 0.00000 -0.00073 -0.00073 1.93167 A10 1.88576 -0.00054 0.00000 -0.00078 -0.00078 1.88498 A11 1.90749 -0.00009 0.00000 -0.00013 -0.00013 1.90736 A12 1.89235 -0.00039 0.00000 -0.00057 -0.00057 1.89178 A13 1.93759 -0.00904 0.00000 -0.01299 -0.01299 1.92460 A14 1.99287 0.02206 0.00000 0.03169 0.03170 2.02457 A15 2.27081 -0.01488 0.00000 -0.02138 -0.02138 2.24943 A16 2.01901 -0.00713 0.00000 -0.01025 -0.01026 2.00875 A17 2.21153 0.01202 0.00000 0.01728 0.01729 2.22881 A18 1.99439 -0.00183 0.00000 -0.00263 -0.00264 1.99176 A19 2.07658 -0.01018 0.00000 -0.01463 -0.01464 2.06194 A20 2.14206 0.00486 0.00000 0.00699 0.00697 2.14903 A21 2.01217 -0.00996 0.00000 -0.01431 -0.01430 1.99787 A22 2.12396 0.00561 0.00000 0.00805 0.00804 2.13199 A23 2.05827 -0.00051 0.00000 -0.00074 -0.00075 2.05752 A24 2.11380 -0.00319 0.00000 -0.00458 -0.00459 2.10921 A25 2.10874 0.00372 0.00000 0.00534 0.00535 2.11409 A26 2.20195 -0.00236 0.00000 -0.00339 -0.00340 2.19855 A27 2.00663 -0.00628 0.00000 -0.00902 -0.00902 1.99761 A28 2.07352 0.00870 0.00000 0.01250 0.01251 2.08602 A29 2.01227 0.00374 0.00000 0.00537 0.00535 2.01762 A30 2.15167 -0.01481 0.00000 -0.02128 -0.02127 2.13040 A31 2.11892 0.01108 0.00000 0.01593 0.01594 2.13485 A32 2.06316 0.01355 0.00000 0.01948 0.01952 2.08268 A33 2.15530 -0.01525 0.00000 -0.02191 -0.02188 2.13342 A34 2.06471 0.00170 0.00000 0.00244 0.00236 2.06707 A35 2.10282 0.00364 0.00000 0.00524 0.00517 2.10800 A36 2.11068 0.00018 0.00000 0.00026 0.00029 2.11098 A37 2.06968 -0.00383 0.00000 -0.00550 -0.00547 2.06421 A38 2.12433 -0.01401 0.00000 -0.02014 -0.02012 2.10420 A39 2.15869 -0.00624 0.00000 -0.00897 -0.00898 2.14971 A40 1.99999 0.02027 0.00000 0.02912 0.02911 2.02910 A41 2.04052 0.01079 0.00000 0.01550 0.01558 2.05611 A42 2.07674 -0.00285 0.00000 -0.00410 -0.00414 2.07260 A43 2.16591 -0.00793 0.00000 -0.01140 -0.01144 2.15448 A44 2.12912 0.00028 0.00000 0.00041 0.00047 2.12959 A45 2.10608 -0.00107 0.00000 -0.00154 -0.00157 2.10451 A46 2.04796 0.00079 0.00000 0.00114 0.00111 2.04907 A47 2.10474 -0.00239 0.00000 -0.00343 -0.00344 2.10130 A48 2.14272 -0.00404 0.00000 -0.00581 -0.00580 2.13692 A49 2.03572 0.00643 0.00000 0.00924 0.00925 2.04497 A50 2.11743 0.00150 0.00000 0.00215 0.00215 2.11958 A51 2.10706 0.00100 0.00000 0.00144 0.00144 2.10850 A52 2.05861 -0.00249 0.00000 -0.00358 -0.00358 2.05503 D1 3.13258 0.00541 0.00000 0.00778 0.00774 3.14032 D2 1.05414 0.00514 0.00000 0.00738 0.00734 1.06149 D3 -1.03794 0.00529 0.00000 0.00760 0.00756 -1.03038 D4 -1.02568 -0.00548 0.00000 -0.00788 -0.00784 -1.03352 D5 -3.10411 -0.00576 0.00000 -0.00827 -0.00824 -3.11236 D6 1.08698 -0.00561 0.00000 -0.00806 -0.00802 1.07896 D7 0.98421 0.00048 0.00000 0.00069 0.00069 0.98490 D8 -1.09423 0.00020 0.00000 0.00029 0.00029 -1.09393 D9 3.09687 0.00036 0.00000 0.00051 0.00051 3.09738 D10 -1.07274 0.00129 0.00000 0.00186 0.00180 -1.07094 D11 3.09978 -0.00571 0.00000 -0.00820 -0.00814 3.09164 D12 1.05444 0.00401 0.00000 0.00576 0.00575 1.06018 D13 1.58577 -0.00054 0.00000 -0.00077 -0.00070 1.58507 D14 -1.48231 -0.00090 0.00000 -0.00129 -0.00122 -1.48352 D15 -2.57313 0.00436 0.00000 0.00626 0.00617 -2.56696 D16 0.64198 0.00400 0.00000 0.00574 0.00565 0.64763 D17 -0.46596 -0.00354 0.00000 -0.00509 -0.00508 -0.47103 D18 2.74915 -0.00390 0.00000 -0.00561 -0.00559 2.74356 D19 -3.14109 -0.00143 0.00000 -0.00205 -0.00209 3.14000 D20 0.04117 -0.00141 0.00000 -0.00202 -0.00205 0.03911 D21 -0.02989 -0.00036 0.00000 -0.00052 -0.00052 -0.03041 D22 -3.13082 -0.00034 0.00000 -0.00048 -0.00048 -3.13129 D23 -3.13856 0.00089 0.00000 0.00127 0.00124 -3.13732 D24 -0.02414 0.00151 0.00000 0.00218 0.00215 -0.02199 D25 0.03928 -0.00121 0.00000 -0.00173 -0.00174 0.03754 D26 -3.12948 -0.00058 0.00000 -0.00083 -0.00083 -3.13031 D27 -3.02480 -0.00373 0.00000 -0.00535 -0.00534 -3.03015 D28 0.01109 0.00191 0.00000 0.00275 0.00274 0.01383 D29 0.07441 -0.00354 0.00000 -0.00509 -0.00510 0.06931 D30 3.11030 0.00209 0.00000 0.00301 0.00299 3.11329 D31 -3.07110 -0.00191 0.00000 -0.00275 -0.00274 -3.07383 D32 -0.00279 -0.00186 0.00000 -0.00267 -0.00266 -0.00545 D33 -0.03400 0.00362 0.00000 0.00521 0.00521 -0.02879 D34 3.03431 0.00368 0.00000 0.00528 0.00529 3.03960 D35 3.08381 0.00060 0.00000 0.00087 0.00089 3.08470 D36 -0.10878 0.00231 0.00000 0.00332 0.00331 -0.10546 D37 0.01785 0.00042 0.00000 0.00061 0.00063 0.01848 D38 3.10845 0.00213 0.00000 0.00306 0.00305 3.11150 D39 -0.03615 0.00105 0.00000 0.00151 0.00152 -0.03463 D40 3.13205 0.00088 0.00000 0.00126 0.00124 3.13330 D41 -3.12499 -0.00030 0.00000 -0.00044 -0.00043 -3.12542 D42 0.04322 -0.00048 0.00000 -0.00069 -0.00071 0.04251 D43 2.94597 -0.00218 0.00000 -0.00313 -0.00313 2.94284 D44 -0.20277 -0.00160 0.00000 -0.00230 -0.00231 -0.20508 D45 -0.22440 -0.00165 0.00000 -0.00238 -0.00237 -0.22677 D46 2.91004 -0.00108 0.00000 -0.00155 -0.00155 2.90849 D47 -3.13203 -0.00044 0.00000 -0.00063 -0.00062 -3.13265 D48 0.01037 -0.00116 0.00000 -0.00167 -0.00166 0.00871 D49 0.01634 -0.00091 0.00000 -0.00130 -0.00131 0.01503 D50 -3.12444 -0.00163 0.00000 -0.00234 -0.00235 -3.12679 D51 3.13116 0.00053 0.00000 0.00076 0.00076 3.13192 D52 -0.00682 0.00036 0.00000 0.00052 0.00052 -0.00630 D53 -0.01759 0.00115 0.00000 0.00165 0.00164 -0.01595 D54 3.12762 0.00098 0.00000 0.00141 0.00140 3.12902 D55 -0.00697 0.00013 0.00000 0.00019 0.00020 -0.00678 D56 3.11341 0.00079 0.00000 0.00113 0.00113 3.11454 D57 3.13383 0.00084 0.00000 0.00121 0.00121 3.13504 D58 -0.02897 0.00149 0.00000 0.00215 0.00214 -0.02683 D59 -0.00105 0.00041 0.00000 0.00058 0.00058 -0.00047 D60 -3.13765 -0.00011 0.00000 -0.00015 -0.00016 -3.13781 D61 -3.12324 0.00007 0.00000 0.00010 0.00010 -3.12314 D62 0.02335 -0.00044 0.00000 -0.00064 -0.00064 0.02271 D63 0.00991 -0.00016 0.00000 -0.00023 -0.00024 0.00967 D64 3.13760 -0.00018 0.00000 -0.00026 -0.00026 3.13734 D65 3.13166 0.00009 0.00000 0.00013 0.00014 3.13180 D66 -0.02383 0.00007 0.00000 0.00011 0.00011 -0.02372 D67 -0.00021 -0.00022 0.00000 -0.00031 -0.00031 -0.00052 D68 -3.13514 -0.00059 0.00000 -0.00085 -0.00085 -3.13599 D69 3.13611 0.00035 0.00000 0.00050 0.00050 3.13660 D70 0.00117 -0.00003 0.00000 -0.00004 -0.00004 0.00113 D71 0.00999 -0.00061 0.00000 -0.00088 -0.00088 0.00911 D72 -3.13501 -0.00047 0.00000 -0.00068 -0.00068 -3.13569 D73 -3.13805 -0.00025 0.00000 -0.00037 -0.00037 -3.13842 D74 0.00014 -0.00012 0.00000 -0.00017 -0.00017 -0.00003 Item Value Threshold Converged? Maximum Force 0.034797 0.000450 NO RMS Force 0.007052 0.000300 NO Maximum Displacement 0.125283 0.001800 NO RMS Displacement 0.039024 0.001200 NO Predicted change in Energy=-7.398667D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 6.862979 -5.073833 2.007636 2 6 0 7.009292 -4.857740 3.506152 3 8 0 6.593588 -6.411631 1.717011 4 8 0 2.893471 -1.791425 0.260139 5 6 0 3.667496 -2.612386 0.656820 6 7 0 5.023823 -2.241943 0.635443 7 6 0 6.090958 -2.979790 1.028140 8 8 0 7.207369 -2.542967 1.078783 9 7 0 5.775764 -4.243216 1.482760 10 6 0 4.481045 -4.675886 1.524659 11 6 0 3.401783 -3.977089 1.131389 12 1 0 7.758301 -4.731870 1.510920 13 1 0 7.219584 -3.814239 3.716557 14 1 0 7.835770 -5.451904 3.891982 15 1 0 5.186834 -1.310059 0.319849 16 1 0 4.361789 -5.677373 1.866187 17 6 0 2.016265 -4.537050 1.204043 18 1 0 6.102529 -5.153045 4.026662 19 1 0 7.307594 -6.961534 2.010123 20 6 0 1.837580 -5.938021 1.436763 21 6 0 0.586872 -6.482136 1.498202 22 6 0 -0.579935 -5.654650 1.338092 23 6 0 -0.390960 -4.329336 1.126935 24 6 0 0.906054 -3.754601 1.062733 25 1 0 2.679948 -6.586636 1.566959 26 1 0 -1.549615 -6.112449 1.395192 27 1 0 -1.230951 -3.669555 1.006519 28 1 0 0.964889 -2.702154 0.898677 29 7 0 0.359959 -7.819565 1.687525 30 1 0 1.108375 -8.460662 1.798074 31 1 0 -0.562451 -8.176255 1.730075 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521069 0.000000 3 O 1.395255 2.405911 0.000000 4 O 5.439204 6.072798 6.095872 0.000000 5 C 4.253767 4.932333 4.911240 1.196014 0.000000 6 N 3.644861 4.361817 4.584784 2.209574 1.406168 7 C 2.437303 3.242003 3.536201 3.496564 2.479119 8 O 2.717840 3.359989 3.968705 4.454740 3.565610 9 N 1.465420 2.448131 2.329320 3.976644 2.790444 10 C 2.462771 3.217363 2.740921 3.526970 2.381814 11 C 3.735041 4.407852 4.056793 2.407195 1.469093 12 H 1.079475 2.134902 2.054416 5.820417 4.685765 13 H 2.152709 1.085076 3.337140 5.895240 4.839811 14 H 2.154071 1.088559 2.682274 7.142529 5.991965 15 H 4.452424 5.104892 5.473304 2.344097 2.029284 16 H 2.576862 3.220335 2.354212 4.453756 3.367307 17 C 4.942119 5.507528 4.972834 3.032969 2.594291 18 H 2.158940 1.086442 2.675754 5.982076 4.872388 19 H 1.939357 2.598660 0.947688 7.019755 5.830680 20 C 5.131019 5.674150 4.787741 4.437749 3.875146 21 C 6.452314 6.922283 6.011114 5.371776 5.017283 22 C 7.495506 7.932964 7.223299 5.305756 5.268793 23 C 7.345035 7.791252 7.312185 4.240261 4.431703 24 C 6.173992 6.666088 6.311572 2.906552 3.015789 25 H 4.469957 5.049036 3.920424 4.974678 4.195028 26 H 8.498562 8.904231 8.155050 6.300843 6.325653 27 H 8.275623 8.692615 8.321490 4.592964 5.023413 28 H 6.453070 6.926780 6.790592 2.226339 2.714892 29 N 7.066172 7.502896 6.390719 6.692876 6.254348 30 H 6.680569 7.121755 5.855994 7.073227 6.484897 31 H 8.052271 8.455666 7.370412 7.407440 7.071136 6 7 8 9 10 6 N 0.000000 7 C 1.355509 0.000000 8 O 2.248342 1.199897 0.000000 9 N 2.299664 1.379229 2.259101 0.000000 10 C 2.647525 2.390626 3.490128 1.365744 0.000000 11 C 2.426459 2.870004 4.067180 2.414553 1.344538 12 H 3.800470 2.466353 2.298166 2.042065 3.277764 13 H 4.097163 3.032769 2.928162 2.694158 3.611988 14 H 5.368048 4.166211 4.095227 3.392477 4.178589 15 H 0.997286 2.026602 2.485680 3.209768 3.643967 16 H 3.708800 3.311994 4.306023 2.050158 1.064819 17 C 3.825732 4.365676 5.562340 3.781250 2.489420 18 H 4.597660 3.703283 4.089397 2.721396 3.019422 19 H 5.420322 4.277708 4.516766 3.164470 3.667321 20 C 4.945225 5.197050 6.363111 4.287630 2.930634 21 C 6.197590 6.540821 7.715176 5.651336 4.292763 22 C 6.598666 7.193870 8.389989 6.512141 5.158130 23 C 5.823972 6.621653 7.805641 6.177581 4.900480 24 C 4.407577 5.242591 6.416766 4.912153 3.720578 25 H 5.023726 4.993461 6.089919 3.883655 2.626157 26 H 7.666037 8.265993 9.461823 7.560613 6.200752 27 H 6.426350 7.354359 8.513499 7.046272 5.823063 28 H 4.093413 5.135214 6.247106 5.085326 4.080542 29 N 7.346317 7.530110 8.666030 6.493315 5.185807 30 H 7.440088 7.447073 8.528436 6.298475 5.076828 31 H 8.223182 8.471352 9.619159 7.463439 6.142607 11 12 13 14 15 11 C 0.000000 12 H 4.437678 0.000000 13 H 4.613590 2.448897 0.000000 14 H 5.427356 2.488756 1.758524 0.000000 15 H 3.310295 4.442960 4.684081 6.077160 0.000000 16 H 2.086266 3.543513 3.880997 4.027807 4.705878 17 C 1.496161 5.753531 5.823205 6.475231 4.609531 18 H 4.130315 3.041040 1.770983 1.763967 5.417333 19 H 4.993440 2.328893 3.581220 2.469686 6.268479 20 C 2.526903 6.042784 6.218833 6.499438 5.820913 21 C 3.785966 7.381937 7.485429 7.703122 7.021292 22 C 4.325624 8.390923 8.359230 8.797020 7.291633 23 C 3.809068 8.168227 8.055548 8.751270 6.393685 24 C 2.506568 6.936082 6.848869 7.675055 4.985252 25 H 2.742353 5.406752 5.737182 5.768523 5.973443 26 H 5.398676 9.410457 9.357850 9.734256 8.342605 27 H 4.644610 9.065848 8.875629 9.680295 6.872168 28 H 2.760084 7.116533 6.949704 7.983107 4.483055 29 N 4.932201 8.018761 8.198419 8.145748 8.218450 30 H 5.080021 7.629408 7.913072 7.661262 8.363617 31 H 5.805736 9.008148 9.139659 9.089888 9.065741 16 17 18 19 20 16 H 0.000000 17 C 2.690772 0.000000 18 H 2.823605 5.004416 0.000000 19 H 3.216761 5.875888 2.964666 0.000000 20 C 2.573708 1.431366 5.051094 5.594405 0.000000 21 C 3.877248 2.431677 6.211446 6.757218 1.365323 22 C 4.969914 2.829709 7.220481 8.023259 2.436066 23 C 4.995230 2.417399 7.159071 8.183900 2.765909 24 C 4.035430 1.365563 6.143604 7.222305 2.403116 25 H 1.935170 2.184717 4.451896 4.663909 1.071091 26 H 5.946076 3.903065 8.148643 8.919038 3.391938 27 H 6.004091 3.366894 8.068577 9.206036 3.840174 28 H 4.618109 2.136698 6.495113 7.720591 3.394402 29 N 4.542637 3.708370 6.749741 7.007847 2.405505 30 H 4.282060 4.070856 6.391284 6.381431 2.650661 31 H 5.523683 4.491135 7.670467 7.968160 3.294825 21 22 23 24 25 21 C 0.000000 22 C 1.439377 0.000000 23 C 2.393437 1.355270 0.000000 24 C 2.780460 2.427792 1.420101 0.000000 25 H 2.096811 3.398208 3.836600 3.379551 0.000000 26 H 2.170681 1.073834 2.143347 3.420569 4.259526 27 H 3.384796 2.115269 1.074894 2.139435 4.911068 28 H 3.845853 3.361071 2.130293 1.066780 4.298514 29 N 1.369689 2.385867 3.613839 4.148797 2.630019 30 H 2.067959 3.306914 4.445929 4.767460 2.456671 31 H 2.060278 2.551949 3.897688 4.706684 3.614782 26 27 28 29 30 26 H 0.000000 27 H 2.494063 0.000000 28 H 4.266072 2.401918 0.000000 29 N 2.578017 4.496370 5.213071 0.000000 30 H 3.569499 5.390150 5.830087 0.991642 0.000000 31 H 2.312127 4.613108 5.743672 0.989888 1.696223 31 31 H 0.000000 Stoichiometry C12H13N3O3 Framework group C1[X(C12H13N3O3)] Deg. of freedom 87 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 -2.974549 1.480293 -0.076238 2 6 0 -3.262268 1.825530 1.376925 3 8 0 -2.341410 2.539004 -0.728161 4 8 0 0.073048 -3.024760 -0.116135 5 6 0 -0.476313 -1.962387 -0.112386 6 7 0 -1.878531 -1.993181 -0.213096 7 6 0 -2.731773 -0.940038 -0.229559 8 8 0 -3.925195 -1.062498 -0.207168 9 7 0 -2.118842 0.293075 -0.151965 10 6 0 -0.760521 0.401837 -0.060359 11 6 0 0.114831 -0.618708 -0.054881 12 1 0 -3.897362 1.207415 -0.565341 13 1 0 -3.755311 0.994233 1.870121 14 1 0 -3.921905 2.689595 1.433771 15 1 0 -2.264968 -2.912108 -0.241749 16 1 0 -0.399165 1.403157 -0.035448 17 6 0 1.592600 -0.404491 0.038967 18 1 0 -2.342307 2.061290 1.904604 19 1 0 -2.899125 3.305206 -0.728240 20 6 0 2.124119 0.910370 -0.154515 21 6 0 3.468649 1.137564 -0.085767 22 6 0 4.380004 0.058507 0.191498 23 6 0 3.857471 -1.177676 0.380089 24 6 0 2.460398 -1.422998 0.311610 25 1 0 1.478956 1.741038 -0.356980 26 1 0 5.431443 0.270635 0.242453 27 1 0 4.496787 -2.014657 0.594880 28 1 0 2.132994 -2.424569 0.477988 29 7 0 4.032209 2.368597 -0.293148 30 1 0 3.476592 3.163982 -0.498101 31 1 0 5.012087 2.494555 -0.231099 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7064277 0.2622865 0.1988069 Standard basis: 6-31G(d) (6D, 7F) There are 296 symmetry adapted cartesian basis functions of A symmetry. There are 296 symmetry adapted basis functions of A symmetry. 296 basis functions, 556 primitive gaussians, 296 cartesian basis functions 65 alpha electrons 65 beta electrons nuclear repulsion energy 1295.2191090631 Hartrees. NAtoms= 31 NActive= 31 NUniq= 31 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= 296 RedAO= T EigKep= 4.05D-04 NBF= 296 NBsUse= 296 1.00D-06 EigRej= -1.00D+00 NBFU= 296 Initial guess from the checkpoint file: "gau.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999999 0.000202 0.000998 -0.001317 Ang= 0.19 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -849.955255812 A.U. after 13 cycles NFock= 13 Conv=0.64D-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 0.008622215 0.005863437 0.009228490 2 6 0.001559774 0.000217270 0.002948964 3 8 -0.008248894 0.003383238 -0.006546526 4 8 -0.004813698 -0.003487486 0.003222974 5 6 0.009255425 0.011447246 -0.011143013 6 7 -0.015293592 -0.013878522 0.000815973 7 6 0.008948603 0.004671316 0.017179118 8 8 0.000352447 -0.001046863 -0.007257730 9 7 0.000062573 -0.005090419 -0.008077070 10 6 -0.011049448 -0.002391017 -0.004819932 11 6 0.002202689 0.003068467 0.004612828 12 1 -0.001810934 -0.002311941 -0.001756836 13 1 -0.000378465 -0.001561806 -0.000212815 14 1 -0.001177839 0.000749822 -0.000207393 15 1 0.004044405 -0.000193882 0.000392752 16 1 0.004723425 -0.001031020 0.003621150 17 6 0.008364821 -0.018918991 0.003387442 18 1 0.001003534 0.000236623 -0.000589398 19 1 0.000488568 0.002702384 0.000409352 20 6 0.004549195 0.019040868 -0.002739534 21 6 -0.033854335 0.004951629 -0.003181030 22 6 0.026595117 -0.011574794 0.003020688 23 6 0.010681408 0.010972570 -0.000155101 24 6 -0.022737115 0.001641060 -0.000590888 25 1 0.000808466 -0.002166468 -0.002209884 26 1 -0.002024787 0.002019498 -0.000880956 27 1 -0.001714594 -0.000702576 -0.000008843 28 1 0.003922294 0.000443479 -0.000930159 29 7 0.007857202 -0.005821528 0.002219670 30 1 -0.000393465 -0.000599713 0.000074025 31 1 -0.000544994 -0.000631884 0.000173682 ------------------------------------------------------------------- Cartesian Forces: Max 0.033854335 RMS 0.007832244 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018600493 RMS 0.003761354 Search for a local minimum. Step number 14 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 13 14 6 ITU= 0 0 0 0 0 0 0 -1 1 1 0 1 1 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.01918558 RMS(Int)= 0.00016847 Iteration 2 RMS(Cart)= 0.00027614 RMS(Int)= 0.00003673 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00003673 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87440 0.00196 0.00000 0.00526 0.00526 2.87966 R2 2.63665 -0.00306 0.00000 -0.00822 -0.00822 2.62843 R3 2.76924 -0.00404 0.00000 -0.01087 -0.01087 2.75837 R4 2.03991 -0.00143 0.00000 -0.00383 -0.00383 2.03608 R5 2.05050 -0.00162 0.00000 -0.00435 -0.00435 2.04615 R6 2.05708 -0.00138 0.00000 -0.00370 -0.00370 2.05338 R7 2.05308 -0.00118 0.00000 -0.00318 -0.00318 2.04989 R8 1.79087 -0.00107 0.00000 -0.00289 -0.00289 1.78799 R9 2.26014 -0.00035 0.00000 -0.00093 -0.00093 2.25920 R10 2.65727 -0.00659 0.00000 -0.01772 -0.01772 2.63956 R11 2.77618 0.00101 0.00000 0.00271 0.00269 2.77887 R12 2.56154 0.00293 0.00000 0.00788 0.00790 2.56944 R13 1.88460 0.00036 0.00000 0.00096 0.00096 1.88555 R14 2.26748 -0.00036 0.00000 -0.00097 -0.00097 2.26651 R15 2.60637 -0.00379 0.00000 -0.01019 -0.01017 2.59619 R16 2.58088 0.00311 0.00000 0.00835 0.00834 2.58922 R17 2.54081 -0.00185 0.00000 -0.00496 -0.00498 2.53583 R18 2.01222 0.00160 0.00000 0.00431 0.00431 2.01652 R19 2.82733 -0.00098 0.00000 -0.00264 -0.00264 2.82469 R20 2.70489 -0.01224 0.00000 -0.03291 -0.03296 2.67193 R21 2.58054 0.00822 0.00000 0.02210 0.02208 2.60262 R22 2.58009 0.00770 0.00000 0.02070 0.02067 2.60076 R23 2.02407 0.00168 0.00000 0.00451 0.00451 2.02858 R24 2.72003 -0.01860 0.00000 -0.05000 -0.04998 2.67005 R25 2.58834 0.00608 0.00000 0.01635 0.01635 2.60469 R26 2.56109 0.00612 0.00000 0.01646 0.01651 2.57760 R27 2.02925 0.00092 0.00000 0.00247 0.00247 2.03173 R28 2.68360 -0.01313 0.00000 -0.03528 -0.03526 2.64835 R29 2.03125 0.00091 0.00000 0.00245 0.00245 2.03370 R30 2.01592 0.00080 0.00000 0.00214 0.00214 2.01806 R31 1.87393 0.00010 0.00000 0.00027 0.00027 1.87420 R32 1.87062 0.00074 0.00000 0.00200 0.00200 1.87261 A1 1.93906 0.00492 0.00000 0.01322 0.01337 1.95242 A2 1.92165 0.00698 0.00000 0.01877 0.01884 1.94049 A3 1.90555 -0.00116 0.00000 -0.00311 -0.00316 1.90239 A4 1.90246 -0.01183 0.00000 -0.03181 -0.03189 1.87058 A5 1.94769 0.00035 0.00000 0.00095 0.00083 1.94851 A6 1.84520 0.00064 0.00000 0.00171 0.00160 1.84680 A7 1.92442 0.00012 0.00000 0.00031 0.00031 1.92473 A8 1.92269 0.00041 0.00000 0.00110 0.00110 1.92379 A9 1.93167 -0.00018 0.00000 -0.00048 -0.00048 1.93119 A10 1.88498 -0.00014 0.00000 -0.00039 -0.00039 1.88459 A11 1.90736 -0.00002 0.00000 -0.00006 -0.00006 1.90730 A12 1.89178 -0.00019 0.00000 -0.00050 -0.00050 1.89128 A13 1.92460 -0.00458 0.00000 -0.01231 -0.01231 1.91229 A14 2.02457 0.00932 0.00000 0.02505 0.02505 2.04962 A15 2.24943 -0.00511 0.00000 -0.01375 -0.01375 2.23568 A16 2.00875 -0.00417 0.00000 -0.01120 -0.01121 1.99754 A17 2.22881 0.00722 0.00000 0.01941 0.01944 2.24825 A18 1.99176 0.00024 0.00000 0.00065 0.00064 1.99239 A19 2.06194 -0.00746 0.00000 -0.02004 -0.02006 2.04188 A20 2.14903 0.00091 0.00000 0.00246 0.00241 2.15144 A21 1.99787 -0.00507 0.00000 -0.01364 -0.01362 1.98425 A22 2.13199 0.00461 0.00000 0.01240 0.01235 2.14435 A23 2.05752 0.00021 0.00000 0.00058 0.00057 2.05809 A24 2.10921 -0.00184 0.00000 -0.00495 -0.00495 2.10426 A25 2.11409 0.00163 0.00000 0.00439 0.00441 2.11850 A26 2.19855 -0.00117 0.00000 -0.00314 -0.00317 2.19539 A27 1.99761 -0.00461 0.00000 -0.01240 -0.01239 1.98522 A28 2.08602 0.00583 0.00000 0.01568 0.01569 2.10172 A29 2.01762 0.00158 0.00000 0.00425 0.00422 2.02184 A30 2.13040 -0.00112 0.00000 -0.00301 -0.00299 2.12741 A31 2.13485 -0.00044 0.00000 -0.00119 -0.00117 2.13368 A32 2.08268 0.00224 0.00000 0.00601 0.00605 2.08873 A33 2.13342 -0.00231 0.00000 -0.00621 -0.00617 2.12725 A34 2.06707 0.00007 0.00000 0.00020 0.00012 2.06719 A35 2.10800 0.00357 0.00000 0.00959 0.00951 2.11751 A36 2.11098 -0.00084 0.00000 -0.00227 -0.00223 2.10875 A37 2.06421 -0.00272 0.00000 -0.00732 -0.00728 2.05693 A38 2.10420 -0.00621 0.00000 -0.01669 -0.01670 2.08751 A39 2.14971 -0.00704 0.00000 -0.01892 -0.01892 2.13079 A40 2.02910 0.01326 0.00000 0.03563 0.03563 2.06474 A41 2.05611 0.00645 0.00000 0.01734 0.01742 2.07352 A42 2.07260 -0.00038 0.00000 -0.00102 -0.00106 2.07153 A43 2.15448 -0.00607 0.00000 -0.01631 -0.01635 2.13813 A44 2.12959 -0.00084 0.00000 -0.00225 -0.00217 2.12742 A45 2.10451 -0.00122 0.00000 -0.00327 -0.00331 2.10120 A46 2.04907 0.00206 0.00000 0.00552 0.00549 2.05456 A47 2.10130 -0.00303 0.00000 -0.00816 -0.00816 2.09314 A48 2.13692 -0.00238 0.00000 -0.00640 -0.00640 2.13051 A49 2.04497 0.00542 0.00000 0.01456 0.01456 2.05953 A50 2.11958 0.00064 0.00000 0.00171 0.00171 2.12129 A51 2.10850 0.00006 0.00000 0.00017 0.00017 2.10867 A52 2.05503 -0.00070 0.00000 -0.00188 -0.00188 2.05314 D1 3.14032 0.00339 0.00000 0.00911 0.00906 -3.13380 D2 1.06149 0.00324 0.00000 0.00870 0.00866 1.07015 D3 -1.03038 0.00332 0.00000 0.00892 0.00888 -1.02150 D4 -1.03352 -0.00359 0.00000 -0.00965 -0.00961 -1.04313 D5 -3.11236 -0.00374 0.00000 -0.01006 -0.01002 -3.12237 D6 1.07896 -0.00366 0.00000 -0.00984 -0.00980 1.06916 D7 0.98490 0.00044 0.00000 0.00117 0.00117 0.98607 D8 -1.09393 0.00028 0.00000 0.00076 0.00076 -1.09317 D9 3.09738 0.00037 0.00000 0.00099 0.00099 3.09837 D10 -1.07094 0.00051 0.00000 0.00138 0.00131 -1.06962 D11 3.09164 -0.00350 0.00000 -0.00942 -0.00932 3.08233 D12 1.06018 0.00276 0.00000 0.00743 0.00740 1.06758 D13 1.58507 -0.00008 0.00000 -0.00022 -0.00012 1.58495 D14 -1.48352 -0.00027 0.00000 -0.00072 -0.00062 -1.48415 D15 -2.56696 0.00279 0.00000 0.00751 0.00739 -2.55956 D16 0.64763 0.00261 0.00000 0.00701 0.00689 0.65452 D17 -0.47103 -0.00264 0.00000 -0.00711 -0.00708 -0.47811 D18 2.74356 -0.00283 0.00000 -0.00761 -0.00759 2.73597 D19 3.14000 -0.00141 0.00000 -0.00379 -0.00384 3.13615 D20 0.03911 -0.00140 0.00000 -0.00377 -0.00380 0.03531 D21 -0.03041 -0.00026 0.00000 -0.00071 -0.00071 -0.03112 D22 -3.13129 -0.00025 0.00000 -0.00068 -0.00067 -3.13196 D23 -3.13732 0.00032 0.00000 0.00086 0.00082 -3.13650 D24 -0.02199 0.00110 0.00000 0.00297 0.00294 -0.01905 D25 0.03754 -0.00129 0.00000 -0.00347 -0.00349 0.03405 D26 -3.13031 -0.00051 0.00000 -0.00137 -0.00137 -3.13168 D27 -3.03015 -0.00353 0.00000 -0.00950 -0.00945 -3.03960 D28 0.01383 0.00185 0.00000 0.00498 0.00497 0.01880 D29 0.06931 -0.00337 0.00000 -0.00906 -0.00904 0.06027 D30 3.11329 0.00201 0.00000 0.00541 0.00538 3.11867 D31 -3.07383 -0.00187 0.00000 -0.00501 -0.00500 -3.07883 D32 -0.00545 -0.00183 0.00000 -0.00492 -0.00490 -0.01035 D33 -0.02879 0.00324 0.00000 0.00870 0.00874 -0.02005 D34 3.03960 0.00327 0.00000 0.00879 0.00884 3.04843 D35 3.08470 0.00055 0.00000 0.00148 0.00153 3.08622 D36 -0.10546 0.00197 0.00000 0.00530 0.00530 -0.10016 D37 0.01848 0.00042 0.00000 0.00114 0.00118 0.01966 D38 3.11150 0.00185 0.00000 0.00496 0.00496 3.11646 D39 -0.03463 0.00119 0.00000 0.00319 0.00320 -0.03143 D40 3.13330 0.00041 0.00000 0.00111 0.00110 3.13439 D41 -3.12542 -0.00003 0.00000 -0.00007 -0.00006 -3.12548 D42 0.04251 -0.00080 0.00000 -0.00215 -0.00216 0.04035 D43 2.94284 -0.00228 0.00000 -0.00612 -0.00613 2.93672 D44 -0.20508 -0.00210 0.00000 -0.00565 -0.00565 -0.21073 D45 -0.22677 -0.00141 0.00000 -0.00380 -0.00379 -0.23057 D46 2.90849 -0.00124 0.00000 -0.00333 -0.00332 2.90517 D47 -3.13265 -0.00054 0.00000 -0.00146 -0.00146 -3.13411 D48 0.00871 -0.00116 0.00000 -0.00313 -0.00313 0.00558 D49 0.01503 -0.00070 0.00000 -0.00189 -0.00189 0.01314 D50 -3.12679 -0.00132 0.00000 -0.00356 -0.00356 -3.13036 D51 3.13192 0.00072 0.00000 0.00193 0.00193 3.13385 D52 -0.00630 0.00051 0.00000 0.00138 0.00138 -0.00491 D53 -0.01595 0.00090 0.00000 0.00242 0.00242 -0.01353 D54 3.12902 0.00070 0.00000 0.00187 0.00187 3.13089 D55 -0.00678 0.00012 0.00000 0.00033 0.00033 -0.00644 D56 3.11454 0.00068 0.00000 0.00182 0.00181 3.11635 D57 3.13504 0.00073 0.00000 0.00195 0.00196 3.13700 D58 -0.02683 0.00128 0.00000 0.00344 0.00343 -0.02340 D59 -0.00047 0.00025 0.00000 0.00067 0.00067 0.00020 D60 -3.13781 -0.00014 0.00000 -0.00037 -0.00036 -3.13817 D61 -3.12314 -0.00006 0.00000 -0.00015 -0.00016 -3.12330 D62 0.02271 -0.00044 0.00000 -0.00119 -0.00120 0.02151 D63 0.00967 -0.00017 0.00000 -0.00047 -0.00047 0.00920 D64 3.13734 -0.00023 0.00000 -0.00063 -0.00063 3.13671 D65 3.13180 0.00016 0.00000 0.00043 0.00043 3.13223 D66 -0.02372 0.00010 0.00000 0.00027 0.00027 -0.02345 D67 -0.00052 -0.00011 0.00000 -0.00029 -0.00028 -0.00080 D68 -3.13599 -0.00042 0.00000 -0.00112 -0.00112 -3.13711 D69 3.13660 0.00031 0.00000 0.00085 0.00084 3.13744 D70 0.00113 0.00000 0.00000 0.00001 0.00001 0.00114 D71 0.00911 -0.00052 0.00000 -0.00139 -0.00139 0.00772 D72 -3.13569 -0.00034 0.00000 -0.00090 -0.00090 -3.13659 D73 -3.13842 -0.00023 0.00000 -0.00061 -0.00061 -3.13903 D74 -0.00003 -0.00004 0.00000 -0.00012 -0.00012 -0.00015 Item Value Threshold Converged? Maximum Force 0.018600 0.000450 NO RMS Force 0.003761 0.000300 NO Maximum Displacement 0.093611 0.001800 NO RMS Displacement 0.019178 0.001200 NO Predicted change in Energy=-3.443226D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 6.854018 -5.066013 2.016565 2 6 0 7.017571 -4.865759 3.518323 3 8 0 6.551826 -6.386244 1.699886 4 8 0 2.873206 -1.811134 0.249373 5 6 0 3.661928 -2.616386 0.647811 6 7 0 5.011545 -2.256693 0.634146 7 6 0 6.090622 -2.980712 1.034335 8 8 0 7.203716 -2.535720 1.073453 9 7 0 5.774047 -4.238043 1.488590 10 6 0 4.476465 -4.676159 1.529463 11 6 0 3.400388 -3.980305 1.131280 12 1 0 7.749612 -4.732952 1.518697 13 1 0 7.244143 -3.829631 3.736286 14 1 0 7.837127 -5.473945 3.891336 15 1 0 5.183249 -1.327525 0.313596 16 1 0 4.372279 -5.678676 1.879895 17 6 0 2.016598 -4.540920 1.203092 18 1 0 6.112683 -5.152619 4.043287 19 1 0 7.258057 -6.949318 1.981678 20 6 0 1.832642 -5.923777 1.433397 21 6 0 0.574222 -6.477324 1.497155 22 6 0 -0.560728 -5.650984 1.337694 23 6 0 -0.377149 -4.316556 1.122949 24 6 0 0.901281 -3.746127 1.057567 25 1 0 2.674886 -6.576675 1.562648 26 1 0 -1.536807 -6.098313 1.393362 27 1 0 -1.223627 -3.663056 1.002147 28 1 0 0.972811 -2.693654 0.891365 29 7 0 0.377308 -7.827581 1.691710 30 1 0 1.139563 -8.452568 1.801214 31 1 0 -0.537483 -8.205630 1.738702 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.523853 0.000000 3 O 1.390905 2.415680 0.000000 4 O 5.437285 6.098567 6.047137 0.000000 5 C 4.250129 4.955790 4.865203 1.195519 0.000000 6 N 3.632914 4.376053 4.534474 2.217897 1.396793 7 C 2.428175 3.253127 3.500474 3.512241 2.486098 8 O 2.722891 3.382473 3.955239 4.467376 3.568184 9 N 1.459668 2.461746 2.294418 3.980003 2.792441 10 C 2.458051 3.232450 2.694543 3.523838 2.383997 11 C 3.726936 4.423349 4.005423 2.400205 1.470517 12 H 1.077447 2.133548 2.049609 5.824735 4.684811 13 H 2.153666 1.082776 3.341033 5.944576 4.882920 14 H 2.155847 1.086600 2.699397 7.163838 6.009857 15 H 4.434847 5.114109 5.420835 2.360996 2.021703 16 H 2.559895 3.216030 2.298582 4.456871 3.376425 17 C 4.933365 5.520466 4.921414 3.015806 2.592156 18 H 2.159787 1.084757 2.684438 6.004458 4.895706 19 H 1.926474 2.600063 0.946161 6.973430 5.786677 20 C 5.127384 5.687690 4.749273 4.404375 3.860346 21 C 6.457354 6.942551 5.981735 5.349356 5.016189 22 C 7.468702 7.924792 7.159624 5.265053 5.245526 23 C 7.324617 7.792388 7.254458 4.195841 4.408001 24 C 6.172266 6.687145 6.269885 2.878518 3.010878 25 H 4.466910 5.060712 3.884039 4.947161 4.182711 26 H 8.477026 8.900114 8.099558 6.255943 6.301310 27 H 8.261094 8.700286 8.268026 4.558544 5.008964 28 H 6.440711 6.939601 6.739016 2.191459 2.701229 29 N 7.048373 7.496800 6.340520 6.671393 6.247800 30 H 6.646062 7.096805 5.794183 7.037214 6.461709 31 H 8.035465 8.449890 7.319152 7.398681 7.075644 6 7 8 9 10 6 N 0.000000 7 C 1.359691 0.000000 8 O 2.253100 1.199386 0.000000 9 N 2.288500 1.373845 2.261459 0.000000 10 C 2.634714 2.392738 3.496759 1.370159 0.000000 11 C 2.411184 2.871575 4.068842 2.414199 1.341903 12 H 3.796222 2.461139 2.307396 2.036836 3.273658 13 H 4.133026 3.058074 2.960831 2.716638 3.639605 14 H 5.379954 4.174799 4.120054 3.399550 4.184370 15 H 0.997792 2.018865 2.473743 3.193865 3.631973 16 H 3.697366 3.308577 4.306455 2.047802 1.067098 17 C 3.809343 4.365821 5.562717 3.780431 2.485106 18 H 4.606641 3.710993 4.105902 2.734520 3.037028 19 H 5.374326 4.243842 4.506403 3.129925 3.620636 20 C 4.918509 5.191462 6.360576 4.287123 2.924993 21 C 6.184524 6.547608 7.724374 5.661504 4.297992 22 C 6.562500 7.173760 8.370261 6.492190 5.134235 23 C 5.789644 6.604876 7.787383 6.162553 4.883864 24 C 4.392263 5.245537 6.417634 4.916463 3.724189 25 H 4.998433 4.987717 6.089247 3.883231 2.618922 26 H 7.629899 8.247788 9.444107 7.544419 6.180654 27 H 6.402394 7.346078 8.502710 7.038087 5.813388 28 H 4.070438 5.127848 6.235565 5.078748 4.075915 29 N 7.323209 7.521053 8.659439 6.484661 5.173092 30 H 7.398862 7.419050 8.503687 6.272033 5.046785 31 H 8.209848 8.469220 9.618555 7.459203 6.135195 11 12 13 14 15 11 C 0.000000 12 H 4.430838 0.000000 13 H 4.645774 2.447282 0.000000 14 H 5.434475 2.487196 1.754833 0.000000 15 H 3.299159 4.431188 4.714089 6.085729 0.000000 16 H 2.095104 3.525796 3.887513 4.011606 4.695049 17 C 1.494764 5.744905 5.852370 6.478869 4.598346 18 H 4.148572 3.037962 1.767696 1.760694 5.422711 19 H 4.941641 2.316949 3.579286 2.481701 6.220280 20 C 2.515191 6.036214 6.242844 6.503665 5.797074 21 C 3.788955 7.384411 7.517436 7.712889 7.011731 22 C 4.303976 8.362852 8.365799 8.779316 7.261842 23 C 3.792482 8.147039 8.071600 8.745161 6.364541 24 C 2.511137 6.934415 6.885813 7.689055 4.973770 25 H 2.730122 5.399453 5.757523 5.769535 5.950261 26 H 5.378711 9.387092 9.367033 9.721129 8.311767 27 H 4.636683 9.051548 8.899797 9.681115 6.853967 28 H 2.757927 7.104739 6.979515 7.990536 4.464069 29 N 4.924899 7.997346 8.204714 8.125692 8.200427 30 H 5.055816 7.590001 7.898225 7.622216 8.326503 31 H 5.807681 8.987984 9.148411 9.068078 9.059031 16 17 18 19 20 16 H 0.000000 17 C 2.702181 0.000000 18 H 2.825953 5.021832 0.000000 19 H 3.154775 5.820607 2.964833 0.000000 20 C 2.590211 1.413922 5.071979 5.548646 0.000000 21 C 3.899945 2.432403 6.237964 6.717975 1.376263 22 C 4.962792 2.809443 7.218242 7.951967 2.410766 23 C 4.998540 2.405574 7.165563 8.121897 2.750038 24 C 4.056945 1.377246 6.168587 7.177954 2.398092 25 H 1.946328 2.169545 4.472131 4.617348 1.073479 26 H 5.943914 3.884375 8.150530 8.855504 3.374203 27 H 6.012265 3.363046 8.080147 9.148658 3.825913 28 H 4.630759 2.144541 6.511483 7.668362 3.386267 29 N 4.540155 3.705154 6.751287 6.942632 2.410227 30 H 4.260414 4.053139 6.375616 6.303039 2.647722 31 H 5.523694 4.498923 7.671812 7.899861 3.304172 21 22 23 24 25 21 C 0.000000 22 C 1.412932 0.000000 23 C 2.390408 1.364006 0.000000 24 C 2.785613 2.417523 1.401444 0.000000 25 H 2.104032 3.372937 3.823139 3.378282 0.000000 26 H 2.147292 1.075143 2.143033 3.404381 4.242151 27 H 3.376002 2.122235 1.076188 2.127252 4.899157 28 H 3.852533 3.361064 2.123637 1.067914 4.292498 29 N 1.378341 2.396417 3.635931 4.163527 2.619215 30 H 2.076934 3.309791 4.457248 4.770784 2.435797 31 H 2.069125 2.586033 3.940781 4.735098 3.606079 26 27 28 29 30 26 H 0.000000 27 H 2.486284 0.000000 28 H 4.259330 2.403404 0.000000 29 N 2.596770 4.514616 5.229951 0.000000 30 H 3.587731 5.400241 5.832729 0.991783 0.000000 31 H 2.357688 4.652771 5.777616 0.990945 1.696281 31 31 H 0.000000 Stoichiometry C12H13N3O3 Framework group C1[X(C12H13N3O3)] Deg. of freedom 87 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 -2.971609 1.475957 -0.071833 2 6 0 -3.273357 1.845512 1.375407 3 8 0 -2.309405 2.500025 -0.740702 4 8 0 0.095579 -3.013384 -0.119225 5 6 0 -0.472254 -1.961331 -0.115103 6 7 0 -1.865513 -1.981627 -0.212301 7 6 0 -2.734401 -0.935841 -0.223479 8 8 0 -3.926132 -1.070419 -0.209632 9 7 0 -2.121862 0.291548 -0.147567 10 6 0 -0.759369 0.404605 -0.057207 11 6 0 0.114029 -0.614151 -0.053469 12 1 0 -3.891735 1.209205 -0.564889 13 1 0 -3.781022 1.028902 1.873231 14 1 0 -3.921901 2.716520 1.413301 15 1 0 -2.259229 -2.897871 -0.245078 16 1 0 -0.412828 1.413484 -0.029432 17 6 0 1.590258 -0.398869 0.039912 18 1 0 -2.358265 2.077318 1.909796 19 1 0 -2.855464 3.272526 -0.757507 20 6 0 2.122314 0.896822 -0.153166 21 6 0 3.476562 1.131889 -0.083480 22 6 0 4.357294 0.062416 0.193855 23 6 0 3.837585 -1.183929 0.386310 24 6 0 2.459684 -1.430302 0.317491 25 1 0 1.478651 1.730342 -0.361248 26 1 0 5.412123 0.263243 0.248065 27 1 0 4.484647 -2.016084 0.603124 28 1 0 2.120055 -2.429153 0.482989 29 7 0 4.014545 2.382656 -0.297901 30 1 0 3.441565 3.165509 -0.503977 31 1 0 4.992461 2.531585 -0.238965 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7090313 0.2634030 0.1997181 Standard basis: 6-31G(d) (6D, 7F) There are 296 symmetry adapted cartesian basis functions of A symmetry. There are 296 symmetry adapted basis functions of A symmetry. 296 basis functions, 556 primitive gaussians, 296 cartesian basis functions 65 alpha electrons 65 beta electrons nuclear repulsion energy 1297.3321759113 Hartrees. NAtoms= 31 NActive= 31 NUniq= 31 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= 296 RedAO= T EigKep= 3.86D-04 NBF= 296 NBsUse= 296 1.00D-06 EigRej= -1.00D+00 NBFU= 296 Initial guess from the checkpoint file: "gau.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999999 0.001217 0.000447 -0.000262 Ang= 0.15 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -849.959441357 A.U. after 13 cycles NFock= 13 Conv=0.96D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.006133236 0.005993700 0.006898714 2 6 -0.000763732 -0.001016464 0.000037770 3 8 -0.003551174 -0.001131728 -0.003233378 4 8 -0.000699300 -0.000021352 0.001773318 5 6 0.004723975 0.002549275 -0.007333191 6 7 -0.007061536 -0.003102165 -0.001882195 7 6 0.001967908 0.004140056 0.013982879 8 8 -0.000502752 -0.000998257 -0.006172313 9 7 -0.000636751 -0.002563903 -0.004282590 10 6 -0.006230668 -0.003000637 -0.003094366 11 6 0.000716130 0.002502791 0.004171016 12 1 -0.000070975 -0.001755943 -0.002343935 13 1 -0.000107161 0.000135472 -0.000219562 14 1 -0.000078040 -0.000083383 -0.000150610 15 1 0.003072334 -0.000091566 0.000226918 16 1 0.002961953 0.001271355 0.002528545 17 6 0.004732318 -0.010509570 0.001706600 18 1 -0.000045517 0.000001953 0.000143980 19 1 0.001081087 -0.000469432 0.000452028 20 6 0.003580332 0.008777807 -0.001241127 21 6 -0.015430377 -0.002568705 -0.001366340 22 6 0.009642741 -0.008109626 0.001999258 23 6 0.004353790 0.007318964 0.000204666 24 6 -0.012238257 0.002436836 -0.000186613 25 1 -0.000264630 -0.001119712 -0.002330591 26 1 -0.001686533 0.002249225 -0.000924151 27 1 -0.001103352 -0.001664344 0.000216497 28 1 0.002933858 -0.000982482 -0.000581213 29 7 0.004783116 0.001408632 0.001006320 30 1 -0.000282039 0.000350388 -0.000065751 31 1 0.000070015 0.000052815 0.000059417 ------------------------------------------------------------------- Cartesian Forces: Max 0.015430377 RMS 0.004168572 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006661376 RMS 0.001810121 Search for a local minimum. Step number 15 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 13 14 15 6 ITU= 0 0 0 0 0 0 0 0 -1 1 1 0 1 1 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.03345282 RMS(Int)= 0.00050416 Iteration 2 RMS(Cart)= 0.00073363 RMS(Int)= 0.00006232 Iteration 3 RMS(Cart)= 0.00000026 RMS(Int)= 0.00006232 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87966 -0.00042 0.00000 -0.00314 -0.00314 2.87652 R2 2.62843 0.00269 0.00000 0.02019 0.02019 2.64862 R3 2.75837 0.00155 0.00000 0.01160 0.01160 2.76997 R4 2.03608 0.00048 0.00000 0.00361 0.00361 2.03969 R5 2.04615 0.00006 0.00000 0.00047 0.00047 2.04662 R6 2.05338 -0.00006 0.00000 -0.00048 -0.00048 2.05290 R7 2.04989 0.00011 0.00000 0.00080 0.00080 2.05070 R8 1.78799 0.00122 0.00000 0.00916 0.00916 1.79715 R9 2.25920 -0.00014 0.00000 -0.00108 -0.00108 2.25812 R10 2.63956 -0.00288 0.00000 -0.02159 -0.02158 2.61798 R11 2.77887 0.00290 0.00000 0.02180 0.02177 2.80065 R12 2.56944 0.00087 0.00000 0.00651 0.00654 2.57598 R13 1.88555 0.00037 0.00000 0.00278 0.00278 1.88834 R14 2.26651 -0.00104 0.00000 -0.00779 -0.00779 2.25872 R15 2.59619 -0.00055 0.00000 -0.00411 -0.00408 2.59211 R16 2.58922 0.00198 0.00000 0.01489 0.01489 2.60411 R17 2.53583 0.00029 0.00000 0.00215 0.00212 2.53795 R18 2.01652 -0.00065 0.00000 -0.00490 -0.00490 2.01162 R19 2.82469 0.00165 0.00000 0.01242 0.01242 2.83711 R20 2.67193 -0.00590 0.00000 -0.04429 -0.04433 2.62759 R21 2.60262 0.00570 0.00000 0.04280 0.04277 2.64539 R22 2.60076 0.00430 0.00000 0.03230 0.03229 2.63305 R23 2.02858 0.00019 0.00000 0.00145 0.00145 2.03003 R24 2.67005 -0.00657 0.00000 -0.04930 -0.04926 2.62079 R25 2.60469 -0.00229 0.00000 -0.01716 -0.01716 2.58752 R26 2.57760 0.00436 0.00000 0.03271 0.03275 2.61035 R27 2.03173 0.00055 0.00000 0.00411 0.00411 2.03584 R28 2.64835 -0.00418 0.00000 -0.03136 -0.03135 2.61700 R29 2.03370 -0.00017 0.00000 -0.00125 -0.00125 2.03245 R30 2.01806 -0.00068 0.00000 -0.00511 -0.00511 2.01295 R31 1.87420 -0.00044 0.00000 -0.00334 -0.00334 1.87086 R32 1.87261 -0.00008 0.00000 -0.00062 -0.00062 1.87200 A1 1.95242 0.00132 0.00000 0.00991 0.00999 1.96242 A2 1.94049 0.00173 0.00000 0.01298 0.01300 1.95349 A3 1.90239 0.00090 0.00000 0.00677 0.00672 1.90911 A4 1.87058 -0.00341 0.00000 -0.02562 -0.02566 1.84491 A5 1.94851 -0.00078 0.00000 -0.00589 -0.00601 1.94250 A6 1.84680 0.00015 0.00000 0.00110 0.00091 1.84772 A7 1.92473 -0.00035 0.00000 -0.00262 -0.00263 1.92211 A8 1.92379 -0.00018 0.00000 -0.00138 -0.00138 1.92240 A9 1.93119 0.00024 0.00000 0.00178 0.00178 1.93298 A10 1.88459 0.00027 0.00000 0.00200 0.00200 1.88659 A11 1.90730 0.00004 0.00000 0.00030 0.00030 1.90760 A12 1.89128 -0.00000 0.00000 -0.00001 -0.00001 1.89127 A13 1.91229 -0.00057 0.00000 -0.00429 -0.00429 1.90800 A14 2.04962 0.00147 0.00000 0.01101 0.01100 2.06063 A15 2.23568 -0.00045 0.00000 -0.00336 -0.00336 2.23232 A16 1.99754 -0.00099 0.00000 -0.00745 -0.00746 1.99008 A17 2.24825 0.00187 0.00000 0.01401 0.01406 2.26232 A18 1.99239 0.00198 0.00000 0.01483 0.01481 2.00720 A19 2.04188 -0.00384 0.00000 -0.02882 -0.02885 2.01303 A20 2.15144 -0.00146 0.00000 -0.01097 -0.01120 2.14024 A21 1.98425 -0.00035 0.00000 -0.00266 -0.00275 1.98149 A22 2.14435 0.00216 0.00000 0.01619 0.01599 2.16034 A23 2.05809 -0.00004 0.00000 -0.00030 -0.00032 2.05776 A24 2.10426 0.00028 0.00000 0.00213 0.00212 2.10638 A25 2.11850 -0.00025 0.00000 -0.00184 -0.00180 2.11670 A26 2.19539 -0.00030 0.00000 -0.00222 -0.00225 2.19313 A27 1.98522 -0.00302 0.00000 -0.02269 -0.02269 1.96253 A28 2.10172 0.00336 0.00000 0.02525 0.02525 2.12697 A29 2.02184 0.00003 0.00000 0.00026 0.00021 2.02205 A30 2.12741 0.00202 0.00000 0.01520 0.01521 2.14262 A31 2.13368 -0.00204 0.00000 -0.01533 -0.01531 2.11837 A32 2.08873 0.00033 0.00000 0.00250 0.00254 2.09126 A33 2.12725 0.00031 0.00000 0.00234 0.00238 2.12963 A34 2.06719 -0.00064 0.00000 -0.00484 -0.00491 2.06228 A35 2.11751 0.00210 0.00000 0.01579 0.01573 2.13324 A36 2.10875 -0.00028 0.00000 -0.00211 -0.00209 2.10666 A37 2.05693 -0.00182 0.00000 -0.01368 -0.01366 2.04326 A38 2.08751 -0.00194 0.00000 -0.01455 -0.01453 2.07298 A39 2.13079 -0.00472 0.00000 -0.03541 -0.03542 2.09537 A40 2.06474 0.00666 0.00000 0.05000 0.04999 2.11473 A41 2.07352 0.00168 0.00000 0.01260 0.01267 2.08619 A42 2.07153 0.00207 0.00000 0.01553 0.01549 2.08703 A43 2.13813 -0.00375 0.00000 -0.02812 -0.02816 2.10997 A44 2.12742 -0.00023 0.00000 -0.00176 -0.00171 2.12571 A45 2.10120 -0.00192 0.00000 -0.01439 -0.01441 2.08679 A46 2.05456 0.00215 0.00000 0.01615 0.01613 2.07068 A47 2.09314 -0.00096 0.00000 -0.00718 -0.00720 2.08594 A48 2.13051 -0.00252 0.00000 -0.01893 -0.01891 2.11160 A49 2.05953 0.00348 0.00000 0.02611 0.02612 2.08565 A50 2.12129 -0.00011 0.00000 -0.00081 -0.00081 2.12048 A51 2.10867 0.00004 0.00000 0.00031 0.00031 2.10898 A52 2.05314 0.00007 0.00000 0.00050 0.00050 2.05364 D1 -3.13380 0.00095 0.00000 0.00713 0.00713 -3.12667 D2 1.07015 0.00095 0.00000 0.00717 0.00716 1.07731 D3 -1.02150 0.00092 0.00000 0.00693 0.00693 -1.01457 D4 -1.04313 -0.00132 0.00000 -0.00988 -0.00988 -1.05301 D5 -3.12237 -0.00131 0.00000 -0.00984 -0.00984 -3.13222 D6 1.06916 -0.00134 0.00000 -0.01007 -0.01008 1.05909 D7 0.98607 0.00040 0.00000 0.00301 0.00302 0.98909 D8 -1.09317 0.00041 0.00000 0.00305 0.00305 -1.09012 D9 3.09837 0.00037 0.00000 0.00281 0.00282 3.10119 D10 -1.06962 -0.00031 0.00000 -0.00230 -0.00231 -1.07193 D11 3.08233 -0.00099 0.00000 -0.00742 -0.00732 3.07500 D12 1.06758 0.00125 0.00000 0.00940 0.00931 1.07689 D13 1.58495 0.00054 0.00000 0.00402 0.00409 1.58904 D14 -1.48415 0.00056 0.00000 0.00424 0.00426 -1.47988 D15 -2.55956 0.00099 0.00000 0.00742 0.00737 -2.55219 D16 0.65452 0.00102 0.00000 0.00763 0.00754 0.66206 D17 -0.47811 -0.00154 0.00000 -0.01160 -0.01155 -0.48967 D18 2.73597 -0.00152 0.00000 -0.01138 -0.01138 2.72459 D19 3.13615 -0.00121 0.00000 -0.00905 -0.00907 3.12709 D20 0.03531 -0.00122 0.00000 -0.00918 -0.00916 0.02615 D21 -0.03112 -0.00018 0.00000 -0.00134 -0.00126 -0.03238 D22 -3.13196 -0.00020 0.00000 -0.00148 -0.00135 -3.13331 D23 -3.13650 0.00006 0.00000 0.00044 0.00041 -3.13609 D24 -0.01905 0.00081 0.00000 0.00609 0.00612 -0.01294 D25 0.03405 -0.00113 0.00000 -0.00849 -0.00856 0.02549 D26 -3.13168 -0.00038 0.00000 -0.00285 -0.00286 -3.13455 D27 -3.03960 -0.00301 0.00000 -0.02259 -0.02230 -3.06189 D28 0.01880 0.00158 0.00000 0.01185 0.01185 0.03065 D29 0.06027 -0.00287 0.00000 -0.02156 -0.02134 0.03893 D30 3.11867 0.00172 0.00000 0.01288 0.01281 3.13148 D31 -3.07883 -0.00164 0.00000 -0.01234 -0.01240 -3.09123 D32 -0.01035 -0.00165 0.00000 -0.01238 -0.01240 -0.02275 D33 -0.02005 0.00273 0.00000 0.02048 0.02071 0.00067 D34 3.04843 0.00272 0.00000 0.02043 0.02071 3.06915 D35 3.08622 0.00044 0.00000 0.00328 0.00343 3.08965 D36 -0.10016 0.00169 0.00000 0.01269 0.01266 -0.08750 D37 0.01966 0.00046 0.00000 0.00343 0.00354 0.02320 D38 3.11646 0.00171 0.00000 0.01284 0.01277 3.12923 D39 -0.03143 0.00103 0.00000 0.00770 0.00768 -0.02376 D40 3.13439 0.00021 0.00000 0.00157 0.00160 3.13599 D41 -3.12548 -0.00015 0.00000 -0.00110 -0.00117 -3.12665 D42 0.04035 -0.00096 0.00000 -0.00723 -0.00725 0.03310 D43 2.93672 -0.00248 0.00000 -0.01858 -0.01859 2.91813 D44 -0.21073 -0.00244 0.00000 -0.01832 -0.01831 -0.22905 D45 -0.23057 -0.00164 0.00000 -0.01232 -0.01233 -0.24290 D46 2.90517 -0.00161 0.00000 -0.01206 -0.01206 2.89311 D47 -3.13411 -0.00060 0.00000 -0.00449 -0.00449 -3.13860 D48 0.00558 -0.00122 0.00000 -0.00915 -0.00916 -0.00358 D49 0.01314 -0.00064 0.00000 -0.00477 -0.00478 0.00836 D50 -3.13036 -0.00126 0.00000 -0.00942 -0.00945 -3.13980 D51 3.13385 0.00076 0.00000 0.00567 0.00565 3.13950 D52 -0.00491 0.00052 0.00000 0.00393 0.00394 -0.00097 D53 -0.01353 0.00079 0.00000 0.00595 0.00594 -0.00758 D54 3.13089 0.00056 0.00000 0.00421 0.00423 3.13513 D55 -0.00644 0.00013 0.00000 0.00100 0.00102 -0.00543 D56 3.11635 0.00056 0.00000 0.00421 0.00417 3.12052 D57 3.13700 0.00073 0.00000 0.00551 0.00552 -3.14067 D58 -0.02340 0.00116 0.00000 0.00872 0.00867 -0.01473 D59 0.00020 0.00019 0.00000 0.00144 0.00147 0.00167 D60 -3.13817 -0.00014 0.00000 -0.00102 -0.00102 -3.13919 D61 -3.12330 -0.00010 0.00000 -0.00076 -0.00079 -3.12409 D62 0.02151 -0.00043 0.00000 -0.00322 -0.00328 0.01824 D63 0.00920 -0.00017 0.00000 -0.00130 -0.00131 0.00789 D64 3.13671 -0.00022 0.00000 -0.00166 -0.00167 3.13504 D65 3.13223 0.00016 0.00000 0.00122 0.00122 3.13345 D66 -0.02345 0.00011 0.00000 0.00086 0.00087 -0.02258 D67 -0.00080 -0.00005 0.00000 -0.00038 -0.00036 -0.00116 D68 -3.13711 -0.00032 0.00000 -0.00237 -0.00233 -3.13944 D69 3.13744 0.00030 0.00000 0.00227 0.00224 3.13968 D70 0.00114 0.00004 0.00000 0.00028 0.00027 0.00141 D71 0.00772 -0.00047 0.00000 -0.00352 -0.00352 0.00419 D72 -3.13659 -0.00026 0.00000 -0.00192 -0.00191 -3.13850 D73 -3.13903 -0.00022 0.00000 -0.00166 -0.00166 -3.14069 D74 -0.00015 -0.00001 0.00000 -0.00006 -0.00004 -0.00019 Item Value Threshold Converged? Maximum Force 0.006661 0.000450 NO RMS Force 0.001810 0.000300 NO Maximum Displacement 0.174817 0.001800 NO RMS Displacement 0.033411 0.001200 NO Predicted change in Energy=-1.774707D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 6.844697 -5.071172 2.034118 2 6 0 7.013243 -4.885597 3.535521 3 8 0 6.509911 -6.388528 1.692151 4 8 0 2.889953 -1.790894 0.210601 5 6 0 3.671116 -2.597325 0.619688 6 7 0 5.015044 -2.260995 0.620305 7 6 0 6.091663 -2.983084 1.041808 8 8 0 7.200422 -2.536950 1.058192 9 7 0 5.766799 -4.235631 1.496905 10 6 0 4.458510 -4.667059 1.532032 11 6 0 3.390757 -3.963203 1.121897 12 1 0 7.744409 -4.751989 1.530475 13 1 0 7.256049 -3.853986 3.758616 14 1 0 7.823902 -5.509638 3.900973 15 1 0 5.220104 -1.339996 0.291306 16 1 0 4.368575 -5.662701 1.897785 17 6 0 2.003475 -4.532163 1.197661 18 1 0 6.105190 -5.162104 4.061454 19 1 0 7.208921 -6.972128 1.966408 20 6 0 1.825485 -5.893071 1.420443 21 6 0 0.561515 -6.474485 1.496323 22 6 0 -0.555337 -5.665277 1.350679 23 6 0 -0.391230 -4.311072 1.133216 24 6 0 0.864055 -3.731203 1.056794 25 1 0 2.671298 -6.545155 1.536161 26 1 0 -1.538919 -6.100872 1.409302 27 1 0 -1.257004 -3.682695 1.022180 28 1 0 0.948108 -2.682391 0.890672 29 7 0 0.438060 -7.823942 1.692770 30 1 0 1.232072 -8.407140 1.790531 31 1 0 -0.454843 -8.248555 1.754033 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522189 0.000000 3 O 1.401588 2.431082 0.000000 4 O 5.452104 6.134639 6.036333 0.000000 5 C 4.265225 4.990800 4.856146 1.194947 0.000000 6 N 3.639174 4.402252 4.518850 2.214693 1.385374 7 C 2.431430 3.269170 3.492123 3.516129 2.487175 8 O 2.738841 3.418822 3.964008 4.455912 3.556955 9 N 1.465807 2.476295 2.285891 3.988428 2.800972 10 C 2.471697 3.253980 2.682785 3.532545 2.395028 11 C 3.740246 4.449584 3.992056 2.408359 1.482039 12 H 1.079359 2.138380 2.056304 5.837456 4.697214 13 H 2.150499 1.083027 3.354236 5.992291 4.927861 14 H 2.153194 1.086347 2.716232 7.196648 6.041028 15 H 4.427004 5.129480 5.395706 2.374747 2.021899 16 H 2.549446 3.206297 2.270337 4.474796 3.393599 17 C 4.942430 5.539700 4.898833 3.045438 2.618908 18 H 2.159915 1.085183 2.698428 6.044161 4.934426 19 H 1.936718 2.618018 0.951011 6.970045 5.785207 20 C 5.122949 5.692222 4.718384 4.407343 3.861283 21 C 6.460409 6.950373 5.952239 5.386161 5.046828 22 C 7.455237 7.916112 7.110374 5.308545 5.273479 23 C 7.331304 7.805599 7.228691 4.238948 4.438839 24 C 6.206349 6.729727 6.272220 2.930035 3.058812 25 H 4.453970 5.060046 3.844973 4.940437 4.174316 26 H 8.469693 8.895908 8.058934 6.295054 6.327938 27 H 8.281875 8.727018 8.251992 4.629776 5.062252 28 H 6.464016 6.973895 6.731379 2.242327 2.737780 29 N 6.981351 7.433884 6.239213 6.678793 6.238724 30 H 6.533726 6.990579 5.651553 7.001390 6.408881 31 H 7.966022 8.381855 7.209115 7.434462 7.088489 6 7 8 9 10 6 N 0.000000 7 C 1.363153 0.000000 8 O 2.245834 1.195262 0.000000 9 N 2.287521 1.371687 2.265671 0.000000 10 C 2.632512 2.396514 3.504279 1.378036 0.000000 11 C 2.405705 2.874359 4.068391 2.420831 1.343026 12 H 3.805639 2.469694 2.329242 2.044185 3.286997 13 H 4.172376 3.081446 3.004991 2.734749 3.666741 14 H 5.404271 4.190340 4.160169 3.410910 4.200914 15 H 0.999264 2.005644 2.437719 3.183873 3.631635 16 H 3.690729 3.298799 4.300534 2.037710 1.064503 17 C 3.815900 4.374610 5.568535 3.786830 2.481370 18 H 4.631022 3.723785 4.136490 2.747685 3.058529 19 H 5.368413 4.244481 4.527221 3.128668 3.614801 20 C 4.899540 5.177998 6.347025 4.276319 2.906609 21 C 6.193128 6.555837 7.731185 5.666343 4.295886 22 C 6.568998 7.174410 8.368021 6.483415 5.115466 23 C 5.804627 6.618142 7.796558 6.169220 4.879115 24 C 4.425240 5.280889 6.447929 4.948237 3.744568 25 H 4.968497 4.963026 6.066888 3.862327 2.592564 26 H 7.636859 8.251148 9.444623 7.540578 6.167661 27 H 6.443704 7.381920 8.534758 7.061509 5.822029 28 H 4.097639 5.154553 6.256249 5.099005 4.083280 29 N 7.283223 7.471337 8.607236 6.427269 5.114271 30 H 7.311320 7.320969 8.403371 6.168585 4.946203 31 H 8.188766 8.431441 9.576519 7.408003 6.084196 11 12 13 14 15 11 C 0.000000 12 H 4.443355 0.000000 13 H 4.680245 2.451431 0.000000 14 H 5.455959 2.489902 1.756104 0.000000 15 H 3.304180 4.421465 4.742094 6.098801 0.000000 16 H 2.108654 3.515760 3.882222 3.996933 4.689526 17 C 1.501335 5.754772 5.882851 6.491588 4.621484 18 H 4.176901 3.043204 1.768434 1.760825 5.441131 19 H 4.934086 2.325038 3.596809 2.501923 6.203408 20 C 2.502718 6.028917 6.254274 6.502388 5.790413 21 C 3.801492 7.386618 7.536695 7.710741 7.036867 22 C 4.303609 8.351778 8.372376 8.760129 7.292876 23 C 3.797969 8.157257 8.098304 8.751310 6.404933 24 C 2.538166 6.971775 6.940642 7.726037 5.027823 25 H 2.712141 5.380700 5.762086 5.763155 5.927879 26 H 5.380886 9.381596 9.376526 9.706719 8.342676 27 H 4.657286 9.078942 8.943685 9.699898 6.926424 28 H 2.767757 7.133182 7.027650 8.020709 4.517877 29 N 4.893835 7.927545 8.155565 8.048777 8.177628 30 H 4.985535 7.472502 7.803388 7.503446 8.252066 31 H 5.792450 8.916484 9.098816 8.980459 9.059403 16 17 18 19 20 16 H 0.000000 17 C 2.713298 0.000000 18 H 2.819201 5.042043 0.000000 19 H 3.128398 5.800091 2.980541 0.000000 20 C 2.597736 1.390461 5.081843 5.517592 0.000000 21 C 3.913294 2.437429 6.247766 6.682562 1.393348 22 C 4.954214 2.802656 7.208613 7.897511 2.392712 23 C 5.006717 2.405753 7.176511 8.095537 2.738439 24 C 4.088962 1.399879 6.208459 7.182501 2.393797 25 H 1.946855 2.147720 4.481244 4.577930 1.074245 26 H 5.943828 3.879974 8.145404 8.808755 3.370834 27 H 6.027790 3.373888 8.101096 9.131475 3.813938 28 H 4.647162 2.151674 6.542044 7.665300 3.370299 29 N 4.490205 3.678514 6.694207 6.829716 2.393193 30 H 4.169064 3.995247 6.279700 6.149221 2.609529 31 H 5.474730 4.490484 7.608180 7.772236 3.295373 21 22 23 24 25 21 C 0.000000 22 C 1.386863 0.000000 23 C 2.391637 1.381338 0.000000 24 C 2.794694 2.416958 1.384857 0.000000 25 H 2.111342 3.349591 3.812161 3.378498 0.000000 26 H 2.135178 1.077318 2.144015 3.393211 4.235493 27 H 3.365401 2.128587 1.075524 2.121896 4.887680 28 H 3.859565 3.371878 2.122558 1.065207 4.278666 29 N 1.369258 2.400771 3.652545 4.163706 2.578211 30 H 2.066726 3.302440 4.454767 4.747441 2.367079 31 H 2.060758 2.616509 3.986632 4.757321 3.566763 26 27 28 29 30 26 H 0.000000 27 H 2.465142 0.000000 28 H 4.259142 2.424958 0.000000 29 N 2.637759 4.524695 5.228676 0.000000 30 H 3.625272 5.395021 5.801993 0.990016 0.000000 31 H 2.430350 4.693203 5.804812 0.990619 1.694747 31 31 H 0.000000 Stoichiometry C12H13N3O3 Framework group C1[X(C12H13N3O3)] Deg. of freedom 87 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 -2.966133 1.486213 -0.060136 2 6 0 -3.268245 1.877314 1.379596 3 8 0 -2.273260 2.488609 -0.752652 4 8 0 0.077156 -3.036870 -0.134636 5 6 0 -0.484799 -1.982351 -0.124899 6 7 0 -1.867277 -1.979664 -0.214402 7 6 0 -2.736668 -0.929751 -0.209520 8 8 0 -3.923014 -1.075388 -0.214510 9 7 0 -2.118678 0.292675 -0.136798 10 6 0 -0.747374 0.397047 -0.049533 11 6 0 0.117648 -0.630307 -0.050917 12 1 0 -3.886215 1.227542 -0.561686 13 1 0 -3.789501 1.072388 1.882918 14 1 0 -3.904420 2.757599 1.402546 15 1 0 -2.289492 -2.884316 -0.257626 16 1 0 -0.418305 1.408742 -0.012748 17 6 0 1.599054 -0.404888 0.041973 18 1 0 -2.352825 2.103002 1.916897 19 1 0 -2.807257 3.274852 -0.785673 20 6 0 2.118553 0.869123 -0.159025 21 6 0 3.484618 1.134194 -0.088159 22 6 0 4.352915 0.091590 0.198940 23 6 0 3.848234 -1.177665 0.404812 24 6 0 2.490969 -1.443512 0.334222 25 1 0 1.471081 1.696283 -0.383945 26 1 0 5.411494 0.282398 0.259081 27 1 0 4.520930 -1.986222 0.629461 28 1 0 2.141378 -2.435607 0.502153 29 7 0 3.950192 2.401162 -0.318161 30 1 0 3.335336 3.147565 -0.530211 31 1 0 4.918447 2.603701 -0.265376 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7022075 0.2645136 0.1999891 Standard basis: 6-31G(d) (6D, 7F) There are 296 symmetry adapted cartesian basis functions of A symmetry. There are 296 symmetry adapted basis functions of A symmetry. 296 basis functions, 556 primitive gaussians, 296 cartesian basis functions 65 alpha electrons 65 beta electrons nuclear repulsion energy 1296.4229719681 Hartrees. NAtoms= 31 NActive= 31 NUniq= 31 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= 296 RedAO= T EigKep= 3.75D-04 NBF= 296 NBsUse= 296 1.00D-06 EigRej= -1.00D+00 NBFU= 296 Initial guess from the checkpoint file: "gau.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999999 0.001447 -0.000155 -0.000237 Ang= 0.17 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -849.960813854 A.U. after 14 cycles NFock= 14 Conv=0.40D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000851279 0.000420725 -0.002017699 2 6 -0.002063392 -0.001519397 -0.000415623 3 8 0.005191850 0.001069384 0.003020481 4 8 -0.002450197 -0.000251869 0.001074875 5 6 -0.002456315 -0.006562273 -0.002402729 6 7 0.002746710 0.002803447 -0.001975358 7 6 -0.007085041 0.000102150 0.007386410 8 8 0.006130182 0.000064108 -0.002625578 9 7 0.000344803 -0.001404529 0.000066275 10 6 0.000778377 0.002887192 -0.002850167 11 6 0.000797842 0.001913023 0.003384392 12 1 -0.001281285 -0.001694570 -0.001106507 13 1 -0.000074393 -0.000035365 -0.000181558 14 1 0.000057835 0.000034794 -0.000129449 15 1 0.000164272 -0.000855365 0.000272854 16 1 -0.000551373 -0.000238445 0.002439747 17 6 -0.001626496 0.005630771 -0.001869244 18 1 0.000267747 0.000206880 -0.000054373 19 1 -0.002898082 0.002319366 -0.001097975 20 6 0.000326892 -0.002920697 0.000265332 21 6 0.007761901 0.003123037 -0.001254581 22 6 -0.006461755 0.002812382 -0.000172681 23 6 0.001746286 -0.001434412 0.001227188 24 6 0.003337167 -0.003085975 0.001218953 25 1 -0.000504497 -0.000867474 -0.002241250 26 1 0.000055632 0.001191179 -0.000656537 27 1 -0.000673702 -0.000622672 0.000108032 28 1 0.001402982 0.002081904 -0.001093657 29 7 -0.002595182 -0.004025401 0.001534221 30 1 0.000924354 -0.000472288 0.000047514 31 1 -0.000461841 -0.000669609 0.000098694 ------------------------------------------------------------------- Cartesian Forces: Max 0.007761901 RMS 0.002502456 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005700999 RMS 0.001682633 Search for a local minimum. Step number 16 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 13 14 15 16 6 ITU= 0 0 0 0 0 0 0 0 0 -1 1 1 0 1 1 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.08847076 RMS(Int)= 0.00140525 Iteration 2 RMS(Cart)= 0.00300609 RMS(Int)= 0.00003916 Iteration 3 RMS(Cart)= 0.00000241 RMS(Int)= 0.00003915 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003915 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87652 -0.00113 0.00000 -0.00992 -0.00992 2.86660 R2 2.64862 -0.00420 0.00000 -0.03685 -0.03685 2.61176 R3 2.76997 -0.00240 0.00000 -0.02103 -0.02103 2.74894 R4 2.03969 -0.00105 0.00000 -0.00923 -0.00923 2.03046 R5 2.04662 -0.00009 0.00000 -0.00077 -0.00077 2.04585 R6 2.05290 -0.00002 0.00000 -0.00018 -0.00018 2.05272 R7 2.05070 -0.00030 0.00000 -0.00266 -0.00266 2.04804 R8 1.79715 -0.00387 0.00000 -0.03394 -0.03394 1.76321 R9 2.25812 0.00106 0.00000 0.00933 0.00933 2.26745 R10 2.61798 0.00294 0.00000 0.02578 0.02578 2.64375 R11 2.80065 -0.00493 0.00000 -0.04323 -0.04323 2.75742 R12 2.57598 0.00062 0.00000 0.00546 0.00547 2.58145 R13 1.88834 -0.00084 0.00000 -0.00741 -0.00741 1.88093 R14 2.25872 0.00567 0.00000 0.04977 0.04977 2.30848 R15 2.59211 -0.00056 0.00000 -0.00495 -0.00495 2.58716 R16 2.60411 -0.00193 0.00000 -0.01689 -0.01689 2.58722 R17 2.53795 -0.00264 0.00000 -0.02319 -0.02319 2.51476 R18 2.01162 0.00111 0.00000 0.00972 0.00972 2.02134 R19 2.83711 -0.00341 0.00000 -0.02989 -0.02989 2.80723 R20 2.62759 0.00337 0.00000 0.02953 0.02954 2.65713 R21 2.64539 -0.00476 0.00000 -0.04179 -0.04180 2.60359 R22 2.63305 -0.00011 0.00000 -0.00100 -0.00099 2.63206 R23 2.03003 -0.00011 0.00000 -0.00098 -0.00098 2.02905 R24 2.62079 0.00570 0.00000 0.05000 0.05001 2.67080 R25 2.58752 0.00553 0.00000 0.04846 0.04846 2.63599 R26 2.61035 -0.00185 0.00000 -0.01619 -0.01620 2.59415 R27 2.03584 -0.00057 0.00000 -0.00498 -0.00498 2.03085 R28 2.61700 -0.00006 0.00000 -0.00054 -0.00056 2.61644 R29 2.03245 0.00017 0.00000 0.00147 0.00147 2.03391 R30 2.01295 0.00233 0.00000 0.02044 0.02044 2.03340 R31 1.87086 0.00102 0.00000 0.00898 0.00898 1.87984 R32 1.87200 0.00071 0.00000 0.00622 0.00622 1.87822 A1 1.96242 -0.00151 0.00000 -0.01325 -0.01320 1.94922 A2 1.95349 -0.00134 0.00000 -0.01171 -0.01167 1.94182 A3 1.90911 0.00202 0.00000 0.01772 0.01773 1.92684 A4 1.84491 0.00204 0.00000 0.01793 0.01787 1.86278 A5 1.94250 -0.00095 0.00000 -0.00835 -0.00831 1.93419 A6 1.84772 -0.00026 0.00000 -0.00232 -0.00227 1.84545 A7 1.92211 -0.00029 0.00000 -0.00252 -0.00252 1.91959 A8 1.92240 -0.00014 0.00000 -0.00125 -0.00125 1.92115 A9 1.93298 0.00026 0.00000 0.00224 0.00224 1.93522 A10 1.88659 0.00014 0.00000 0.00126 0.00126 1.88785 A11 1.90760 -0.00002 0.00000 -0.00013 -0.00013 1.90747 A12 1.89127 0.00005 0.00000 0.00043 0.00043 1.89170 A13 1.90800 0.00012 0.00000 0.00101 0.00101 1.90902 A14 2.06063 0.00233 0.00000 0.02045 0.02044 2.08107 A15 2.23232 -0.00260 0.00000 -0.02284 -0.02285 2.20947 A16 1.99008 0.00029 0.00000 0.00250 0.00249 1.99257 A17 2.26232 -0.00233 0.00000 -0.02044 -0.02043 2.24188 A18 2.00720 0.00150 0.00000 0.01317 0.01316 2.02036 A19 2.01303 0.00083 0.00000 0.00729 0.00728 2.02031 A20 2.14024 0.00111 0.00000 0.00970 0.00962 2.14986 A21 1.98149 0.00021 0.00000 0.00181 0.00175 1.98324 A22 2.16034 -0.00120 0.00000 -0.01054 -0.01062 2.14972 A23 2.05776 -0.00058 0.00000 -0.00507 -0.00507 2.05269 A24 2.10638 0.00027 0.00000 0.00239 0.00238 2.10876 A25 2.11670 0.00030 0.00000 0.00263 0.00265 2.11934 A26 2.19313 -0.00022 0.00000 -0.00193 -0.00193 2.19120 A27 1.96253 0.00035 0.00000 0.00310 0.00308 1.96561 A28 2.12697 -0.00010 0.00000 -0.00090 -0.00091 2.12605 A29 2.02205 0.00175 0.00000 0.01537 0.01537 2.03741 A30 2.14262 -0.00569 0.00000 -0.04992 -0.04993 2.09269 A31 2.11837 0.00395 0.00000 0.03460 0.03460 2.15297 A32 2.09126 0.00392 0.00000 0.03436 0.03436 2.12562 A33 2.12963 -0.00542 0.00000 -0.04757 -0.04757 2.08206 A34 2.06228 0.00151 0.00000 0.01322 0.01321 2.07549 A35 2.13324 -0.00171 0.00000 -0.01499 -0.01497 2.11827 A36 2.10666 0.00158 0.00000 0.01387 0.01385 2.12051 A37 2.04326 0.00012 0.00000 0.00109 0.00108 2.04434 A38 2.07298 -0.00023 0.00000 -0.00198 -0.00195 2.07102 A39 2.09537 0.00168 0.00000 0.01473 0.01472 2.11009 A40 2.11473 -0.00145 0.00000 -0.01272 -0.01274 2.10199 A41 2.08619 -0.00113 0.00000 -0.00994 -0.00994 2.07625 A42 2.08703 0.00174 0.00000 0.01523 0.01523 2.10226 A43 2.10997 -0.00060 0.00000 -0.00529 -0.00529 2.10468 A44 2.12571 0.00097 0.00000 0.00854 0.00851 2.13423 A45 2.08679 -0.00141 0.00000 -0.01236 -0.01235 2.07444 A46 2.07068 0.00044 0.00000 0.00382 0.00384 2.07452 A47 2.08594 0.00059 0.00000 0.00519 0.00516 2.09110 A48 2.11160 -0.00152 0.00000 -0.01331 -0.01329 2.09830 A49 2.08565 0.00093 0.00000 0.00812 0.00814 2.09379 A50 2.12048 -0.00047 0.00000 -0.00412 -0.00412 2.11636 A51 2.10898 0.00062 0.00000 0.00543 0.00543 2.11441 A52 2.05364 -0.00015 0.00000 -0.00131 -0.00131 2.05234 D1 -3.12667 -0.00050 0.00000 -0.00437 -0.00442 -3.13109 D2 1.07731 -0.00041 0.00000 -0.00357 -0.00362 1.07368 D3 -1.01457 -0.00054 0.00000 -0.00474 -0.00479 -1.01936 D4 -1.05301 0.00016 0.00000 0.00139 0.00144 -1.05157 D5 -3.13222 0.00025 0.00000 0.00219 0.00224 -3.12998 D6 1.05909 0.00012 0.00000 0.00103 0.00107 1.06016 D7 0.98909 0.00031 0.00000 0.00269 0.00269 0.99178 D8 -1.09012 0.00040 0.00000 0.00348 0.00349 -1.08663 D9 3.10119 0.00026 0.00000 0.00232 0.00232 3.10351 D10 -1.07193 -0.00064 0.00000 -0.00563 -0.00571 -1.07764 D11 3.07500 0.00054 0.00000 0.00475 0.00477 3.07977 D12 1.07689 0.00018 0.00000 0.00157 0.00163 1.07852 D13 1.58904 0.00095 0.00000 0.00834 0.00837 1.59741 D14 -1.47988 0.00101 0.00000 0.00889 0.00893 -1.47095 D15 -2.55219 -0.00035 0.00000 -0.00309 -0.00314 -2.55533 D16 0.66206 -0.00029 0.00000 -0.00254 -0.00257 0.65949 D17 -0.48967 -0.00060 0.00000 -0.00524 -0.00524 -0.49491 D18 2.72459 -0.00053 0.00000 -0.00469 -0.00467 2.71992 D19 3.12709 -0.00064 0.00000 -0.00564 -0.00576 3.12133 D20 0.02615 -0.00071 0.00000 -0.00624 -0.00636 0.01979 D21 -0.03238 -0.00002 0.00000 -0.00015 -0.00020 -0.03258 D22 -3.13331 -0.00009 0.00000 -0.00076 -0.00081 -3.13412 D23 -3.13609 0.00023 0.00000 0.00203 0.00194 -3.13415 D24 -0.01294 0.00061 0.00000 0.00534 0.00521 -0.00773 D25 0.02549 -0.00053 0.00000 -0.00468 -0.00466 0.02083 D26 -3.13455 -0.00016 0.00000 -0.00136 -0.00139 -3.13593 D27 -3.06189 -0.00163 0.00000 -0.01428 -0.01442 -3.07632 D28 0.03065 0.00075 0.00000 0.00656 0.00653 0.03718 D29 0.03893 -0.00155 0.00000 -0.01356 -0.01371 0.02523 D30 3.13148 0.00083 0.00000 0.00728 0.00725 3.13873 D31 -3.09123 -0.00087 0.00000 -0.00762 -0.00758 -3.09881 D32 -0.02275 -0.00093 0.00000 -0.00819 -0.00817 -0.03092 D33 0.00067 0.00161 0.00000 0.01416 0.01402 0.01469 D34 3.06915 0.00155 0.00000 0.01359 0.01344 3.08259 D35 3.08965 0.00025 0.00000 0.00219 0.00215 3.09180 D36 -0.08750 0.00120 0.00000 0.01056 0.01053 -0.07697 D37 0.02320 0.00035 0.00000 0.00309 0.00307 0.02626 D38 3.12923 0.00131 0.00000 0.01145 0.01144 3.14067 D39 -0.02376 0.00042 0.00000 0.00364 0.00367 -0.02009 D40 3.13599 0.00015 0.00000 0.00134 0.00125 3.13725 D41 -3.12665 -0.00063 0.00000 -0.00554 -0.00550 -3.13215 D42 0.03310 -0.00089 0.00000 -0.00784 -0.00792 0.02519 D43 2.91813 -0.00234 0.00000 -0.02056 -0.02056 2.89757 D44 -0.22905 -0.00225 0.00000 -0.01969 -0.01968 -0.24873 D45 -0.24290 -0.00198 0.00000 -0.01733 -0.01734 -0.26024 D46 2.89311 -0.00188 0.00000 -0.01646 -0.01647 2.87664 D47 -3.13860 -0.00057 0.00000 -0.00496 -0.00492 3.13967 D48 -0.00358 -0.00117 0.00000 -0.01023 -0.01023 -0.01381 D49 0.00836 -0.00064 0.00000 -0.00560 -0.00559 0.00277 D50 -3.13980 -0.00124 0.00000 -0.01087 -0.01091 3.13247 D51 3.13950 0.00061 0.00000 0.00537 0.00539 -3.13829 D52 -0.00097 0.00047 0.00000 0.00410 0.00413 0.00315 D53 -0.00758 0.00072 0.00000 0.00629 0.00631 -0.00127 D54 3.13513 0.00057 0.00000 0.00503 0.00505 3.14017 D55 -0.00543 0.00019 0.00000 0.00170 0.00167 -0.00376 D56 3.12052 0.00041 0.00000 0.00358 0.00356 3.12408 D57 -3.14067 0.00077 0.00000 0.00674 0.00672 -3.13395 D58 -0.01473 0.00098 0.00000 0.00862 0.00861 -0.00612 D59 0.00167 0.00019 0.00000 0.00163 0.00159 0.00326 D60 -3.13919 -0.00013 0.00000 -0.00116 -0.00120 -3.14039 D61 -3.12409 -0.00006 0.00000 -0.00053 -0.00055 -3.12464 D62 0.01824 -0.00038 0.00000 -0.00332 -0.00334 0.01490 D63 0.00789 -0.00015 0.00000 -0.00127 -0.00127 0.00662 D64 3.13504 -0.00012 0.00000 -0.00102 -0.00102 3.13403 D65 3.13345 0.00009 0.00000 0.00076 0.00076 3.13421 D66 -0.02258 0.00012 0.00000 0.00101 0.00101 -0.02157 D67 -0.00116 -0.00008 0.00000 -0.00072 -0.00073 -0.00189 D68 -3.13944 -0.00027 0.00000 -0.00238 -0.00235 3.14139 D69 3.13968 0.00024 0.00000 0.00212 0.00208 -3.14142 D70 0.00141 0.00005 0.00000 0.00046 0.00045 0.00186 D71 0.00419 -0.00038 0.00000 -0.00332 -0.00330 0.00089 D72 -3.13850 -0.00024 0.00000 -0.00208 -0.00205 -3.14055 D73 -3.14069 -0.00019 0.00000 -0.00170 -0.00170 3.14080 D74 -0.00019 -0.00005 0.00000 -0.00047 -0.00045 -0.00065 Item Value Threshold Converged? Maximum Force 0.005701 0.000450 NO RMS Force 0.001683 0.000300 NO Maximum Displacement 0.327255 0.001800 NO RMS Displacement 0.089447 0.001200 NO Predicted change in Energy=-1.735076D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 6.883433 -5.025554 2.028931 2 6 0 7.035987 -4.833034 3.525851 3 8 0 6.614533 -6.342766 1.708295 4 8 0 2.781720 -1.933417 0.243665 5 6 0 3.625742 -2.687552 0.641948 6 7 0 4.965174 -2.283919 0.626298 7 6 0 6.065284 -2.973861 1.050345 8 8 0 7.191394 -2.500394 1.052779 9 7 0 5.781422 -4.233674 1.504919 10 6 0 4.496389 -4.703946 1.549295 11 6 0 3.415220 -4.039780 1.148220 12 1 0 7.761307 -4.679029 1.515366 13 1 0 7.235056 -3.792026 3.746623 14 1 0 7.870267 -5.422952 3.894520 15 1 0 5.135304 -1.362223 0.291270 16 1 0 4.436733 -5.703120 1.926432 17 6 0 2.041135 -4.600465 1.213725 18 1 0 6.139363 -5.144802 4.048760 19 1 0 7.327276 -6.879532 1.981167 20 6 0 1.809896 -5.972912 1.413767 21 6 0 0.517672 -6.488906 1.476010 22 6 0 -0.573857 -5.601761 1.338061 23 6 0 -0.324267 -4.265890 1.144058 24 6 0 0.961172 -3.755346 1.080773 25 1 0 2.620713 -6.669586 1.514290 26 1 0 -1.582957 -5.968737 1.382614 27 1 0 -1.156743 -3.591817 1.039028 28 1 0 1.113866 -2.701184 0.928259 29 7 0 0.299692 -7.855117 1.654085 30 1 0 1.058896 -8.491263 1.746243 31 1 0 -0.620824 -8.226435 1.705405 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.516939 0.000000 3 O 1.382086 2.400088 0.000000 4 O 5.438063 6.105678 6.023118 0.000000 5 C 4.242938 4.954771 4.840512 1.199884 0.000000 6 N 3.628176 4.381057 4.512797 2.244266 1.399014 7 C 2.415873 3.244521 3.476218 3.537661 2.490005 8 O 2.724728 3.403152 3.940341 4.518999 3.594118 9 N 1.454679 2.453025 2.276774 3.984991 2.789654 10 C 2.455903 3.220713 2.682824 3.510070 2.376373 11 C 3.711590 4.403673 3.981586 2.378300 1.459162 12 H 1.074472 2.142861 2.029860 5.826825 4.672444 13 H 2.143757 1.082619 3.323567 5.962997 4.887332 14 H 2.147601 1.086252 2.683749 7.169303 6.006466 15 H 4.415361 5.110932 5.385339 2.422372 2.039178 16 H 2.540855 3.173533 2.280251 4.447632 3.376574 17 C 4.928805 5.508953 4.918961 2.933024 2.548950 18 H 2.155823 1.083776 2.671831 6.005457 4.895175 19 H 1.906964 2.580514 0.933049 6.938663 5.750440 20 C 5.197758 5.750848 4.827843 4.316376 3.832309 21 C 6.555153 7.030803 6.103033 5.234221 4.980568 22 C 7.511357 7.955319 7.235959 5.090614 5.158858 23 C 7.301440 7.756799 7.264896 3.987267 4.283204 24 C 6.130710 6.636505 6.248921 2.708241 2.903909 25 H 4.597660 5.187865 4.011863 4.906293 4.198531 26 H 8.543247 8.953741 8.212478 6.052390 6.200428 27 H 8.226782 8.651344 8.270935 4.346768 4.883394 28 H 6.316809 6.809096 6.642809 1.959560 2.528178 29 N 7.175833 7.616703 6.493639 6.573909 6.228223 30 H 6.783530 7.230164 5.956725 6.944870 6.441369 31 H 8.164813 8.570644 7.476536 7.301785 7.059992 6 7 8 9 10 6 N 0.000000 7 C 1.366045 0.000000 8 O 2.277017 1.221598 0.000000 9 N 2.289057 1.369067 2.279630 0.000000 10 C 2.632150 2.388216 3.516421 1.369099 0.000000 11 C 2.399543 2.858077 4.079009 2.400779 1.330753 12 H 3.787526 2.449558 2.298964 2.029383 3.265189 13 H 4.142847 3.050848 2.987811 2.708014 3.627691 14 H 5.382785 4.164774 4.132518 3.389373 4.171343 15 H 0.995345 2.009585 2.470392 3.183653 3.627389 16 H 3.696016 3.296750 4.313801 2.035960 1.069645 17 C 3.776435 4.343537 5.564295 3.769493 2.480240 18 H 4.612659 3.702562 4.132259 2.725693 3.023416 19 H 5.341803 4.208719 4.478528 3.101135 3.596333 20 C 4.917779 5.218689 6.414765 4.336620 2.974204 21 C 6.179336 6.581241 7.786265 5.726602 4.361381 22 C 6.495809 7.146106 8.366540 6.503005 5.153454 23 C 5.672254 6.519546 7.720782 6.116428 4.857451 24 C 4.289950 5.163681 6.355419 4.862459 3.690137 25 H 5.051644 5.073333 6.203731 3.990468 2.717192 26 H 7.551683 8.220418 9.440733 7.566999 6.211757 27 H 6.273660 7.248426 8.419192 6.983350 5.784040 28 H 3.885597 4.960424 6.082119 4.946427 3.979724 29 N 7.339026 7.578470 8.748153 6.571640 5.249107 30 H 7.419192 7.482642 8.601101 6.362983 5.118488 31 H 8.226866 8.527759 9.707946 7.547919 6.214352 11 12 13 14 15 11 C 0.000000 12 H 4.408163 0.000000 13 H 4.626470 2.458093 0.000000 14 H 5.413203 2.495129 1.756498 0.000000 15 H 3.295810 4.404033 4.717241 6.078894 0.000000 16 H 2.101381 3.502931 3.846555 3.967495 4.690964 17 C 1.485520 5.728659 5.834891 6.468534 4.572857 18 H 4.129789 3.043967 1.766871 1.759882 5.425382 19 H 4.905321 2.290756 3.557812 2.465235 6.172616 20 C 2.526772 6.091284 6.295302 6.571505 5.794548 21 C 3.808077 7.466421 7.586309 7.813200 7.000644 22 C 4.288188 8.387957 8.369912 8.824437 7.187765 23 C 3.746319 8.104632 8.008823 8.720907 6.242231 24 C 2.471397 6.876328 6.816870 7.644192 4.875831 25 H 2.771485 5.512533 5.878419 5.897237 5.998921 26 H 5.362610 9.433781 9.385305 9.796478 8.218640 27 H 4.595154 8.996697 8.820059 9.643330 6.717149 28 H 2.671414 6.960247 6.826571 7.864838 4.286087 29 N 4.951687 8.110639 8.305822 8.261269 8.209633 30 H 5.072041 7.714191 8.014318 7.773313 8.340100 31 H 5.841933 9.103862 9.249075 9.205995 9.069189 16 17 18 19 20 16 H 0.000000 17 C 2.731792 0.000000 18 H 2.777579 5.012903 0.000000 19 H 3.121247 5.807444 2.948790 0.000000 20 C 2.689960 1.406094 5.135488 5.620088 0.000000 21 C 4.022359 2.440480 6.326852 6.839479 1.392827 22 C 5.046034 2.802897 7.254241 8.029582 2.413662 23 C 5.034367 2.389962 7.140608 8.128837 2.746146 24 C 4.072896 1.377759 6.128066 7.148323 2.397669 25 H 2.098058 2.169681 4.596672 4.734320 1.073725 26 H 6.050038 3.877465 8.211055 8.976640 3.392999 27 H 6.044176 3.357724 8.043843 9.147420 3.822433 28 H 4.587964 2.132741 6.400345 7.561328 3.379997 29 N 4.671228 3.717432 6.868917 7.102512 2.425111 30 H 4.383605 4.048047 6.504731 6.476531 2.648893 31 H 5.656399 4.524978 7.790243 8.066132 3.327434 21 22 23 24 25 21 C 0.000000 22 C 1.413327 0.000000 23 C 2.400178 1.372765 0.000000 24 C 2.797366 2.414904 1.384563 0.000000 25 H 2.111135 3.372920 3.819389 3.381540 0.000000 26 H 2.166089 1.074681 2.130938 3.385676 4.263727 27 H 3.374574 2.114013 1.076301 2.124630 4.895684 28 H 3.873282 3.380782 2.136141 1.076026 4.285118 29 N 1.394904 2.437329 3.678587 4.192179 2.610012 30 H 2.091742 3.343908 4.486597 4.783442 2.410722 31 H 2.089928 2.650672 4.011106 4.783671 3.601092 26 27 28 29 30 26 H 0.000000 27 H 2.439151 0.000000 28 H 4.261009 2.441549 0.000000 29 N 2.678898 4.547002 5.268085 0.000000 30 H 3.670797 5.423448 5.847832 0.994769 0.000000 31 H 2.475296 4.712850 5.843073 0.993912 1.700959 31 31 H 0.000000 Stoichiometry C12H13N3O3 Framework group C1[X(C12H13N3O3)] Deg. of freedom 87 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 -3.022176 1.435213 -0.058969 2 6 0 -3.315837 1.807159 1.382046 3 8 0 -2.393382 2.464354 -0.733986 4 8 0 0.217332 -2.931746 -0.147270 5 6 0 -0.419972 -1.915151 -0.137207 6 7 0 -1.814643 -1.982106 -0.224674 7 6 0 -2.716993 -0.956639 -0.208463 8 8 0 -3.926138 -1.129816 -0.225172 9 7 0 -2.138654 0.282188 -0.136517 10 6 0 -0.780468 0.432145 -0.051213 11 6 0 0.109030 -0.557635 -0.056829 12 1 0 -3.925799 1.144298 -0.562283 13 1 0 -3.797756 0.979571 1.886940 14 1 0 -3.985456 2.661734 1.417489 15 1 0 -2.201485 -2.897873 -0.274011 16 1 0 -0.482036 1.458195 -0.003272 17 6 0 1.575530 -0.338410 0.033110 18 1 0 -2.403998 2.065313 1.907857 19 1 0 -2.954057 3.209903 -0.753480 20 6 0 2.149427 0.927948 -0.176838 21 6 0 3.525523 1.124046 -0.088104 22 6 0 4.348968 0.018779 0.224655 23 6 0 3.766737 -1.207982 0.426014 24 6 0 2.398682 -1.401021 0.335600 25 1 0 1.547875 1.782639 -0.422850 26 1 0 5.414278 0.137750 0.301469 27 1 0 4.395413 -2.048572 0.663919 28 1 0 1.981776 -2.379005 0.501642 29 7 0 4.086416 2.380230 -0.318659 30 1 0 3.518987 3.165097 -0.545761 31 1 0 5.067226 2.525727 -0.250085 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7229772 0.2611730 0.1997523 Standard basis: 6-31G(d) (6D, 7F) There are 296 symmetry adapted cartesian basis functions of A symmetry. There are 296 symmetry adapted basis functions of A symmetry. 296 basis functions, 556 primitive gaussians, 296 cartesian basis functions 65 alpha electrons 65 beta electrons nuclear repulsion energy 1298.9954403856 Hartrees. NAtoms= 31 NActive= 31 NUniq= 31 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= 296 RedAO= T EigKep= 3.86D-04 NBF= 296 NBsUse= 296 1.00D-06 EigRej= -1.00D+00 NBFU= 296 Initial guess from the checkpoint file: "gau.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999993 -0.002330 0.001088 -0.002717 Ang= -0.43 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -849.955720743 A.U. after 14 cycles NFock= 14 Conv=0.85D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004447023 0.005645979 0.004367472 2 6 0.002192587 0.001507627 0.002155311 3 8 -0.015818771 -0.001233505 -0.008554448 4 8 0.019457703 0.004017830 -0.000917008 5 6 0.003407885 0.010943313 -0.007877249 6 7 -0.003263855 -0.004049869 0.001246251 7 6 0.027449492 0.015310891 0.002276690 8 8 -0.036318574 -0.013601959 -0.002234634 9 7 0.002284589 0.005800682 -0.003865018 10 6 0.003815369 -0.011684671 0.003770508 11 6 -0.006666264 -0.000599630 0.001145709 12 1 0.002453314 0.001102624 -0.000509369 13 1 0.000275351 0.000150897 0.000821658 14 1 0.000137310 0.000161047 0.000463777 15 1 0.000773941 0.002828100 -0.000984219 16 1 -0.001282777 0.001670543 0.000653534 17 6 0.001792017 -0.010814424 0.001348438 18 1 -0.000684657 -0.000302410 -0.000024292 19 1 0.012664773 -0.010586086 0.004652758 20 6 -0.005541914 0.001295827 -0.000496786 21 6 -0.006990185 -0.004310716 -0.000227733 22 6 0.011571825 -0.009691457 0.001579709 23 6 -0.006587225 -0.001078278 0.000831170 24 6 -0.008697340 0.012042963 0.001542326 25 1 0.002349118 0.000309953 -0.001493189 26 1 -0.000432891 -0.001483180 -0.000143237 27 1 0.000107376 0.000066476 0.000095773 28 1 -0.005974412 -0.011260779 0.002017811 29 7 0.003113033 0.012990738 -0.000977344 30 1 -0.002491784 0.002869976 -0.000401068 31 1 0.002457944 0.001981496 -0.000263302 ------------------------------------------------------------------- Cartesian Forces: Max 0.036318574 RMS 0.007485914 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.038755993 RMS 0.007827567 Search for a local minimum. Step number 17 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 13 14 15 16 17 6 ITU= 0 0 0 0 0 0 0 0 0 0 -1 1 1 0 1 1 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.08108583 RMS(Int)= 0.00108794 Iteration 2 RMS(Cart)= 0.00233779 RMS(Int)= 0.00001032 Iteration 3 RMS(Cart)= 0.00000073 RMS(Int)= 0.00001032 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86660 0.00376 0.00000 0.00485 0.00485 2.87145 R2 2.61176 0.01278 0.00000 0.01649 0.01649 2.62826 R3 2.74894 0.00744 0.00000 0.00960 0.00960 2.75855 R4 2.03046 0.00260 0.00000 0.00336 0.00336 2.03382 R5 2.04585 0.00036 0.00000 0.00047 0.00047 2.04632 R6 2.05272 0.00018 0.00000 0.00023 0.00023 2.05295 R7 2.04804 0.00064 0.00000 0.00083 0.00083 2.04887 R8 1.76321 0.01713 0.00000 0.02209 0.02209 1.78530 R9 2.26745 -0.01086 0.00000 -0.01401 -0.01401 2.25345 R10 2.64375 -0.00718 0.00000 -0.00926 -0.00926 2.63449 R11 2.75742 0.02164 0.00000 0.02792 0.02793 2.78534 R12 2.58145 -0.00689 0.00000 -0.00889 -0.00890 2.57255 R13 1.88093 0.00308 0.00000 0.00398 0.00398 1.88491 R14 2.30848 -0.03876 0.00000 -0.05000 -0.05000 2.25848 R15 2.58716 -0.00288 0.00000 -0.00372 -0.00372 2.58344 R16 2.58722 0.00461 0.00000 0.00595 0.00596 2.59318 R17 2.51476 0.01243 0.00000 0.01603 0.01604 2.53080 R18 2.02134 -0.00126 0.00000 -0.00162 -0.00162 2.01971 R19 2.80723 0.01700 0.00000 0.02193 0.02193 2.82916 R20 2.65713 -0.00496 0.00000 -0.00640 -0.00639 2.65075 R21 2.60359 0.01557 0.00000 0.02009 0.02009 2.62367 R22 2.63206 -0.00725 0.00000 -0.00936 -0.00935 2.62271 R23 2.02905 0.00143 0.00000 0.00185 0.00185 2.03089 R24 2.67080 -0.01532 0.00000 -0.01977 -0.01977 2.65103 R25 2.63599 -0.01817 0.00000 -0.02344 -0.02344 2.61255 R26 2.59415 0.00007 0.00000 0.00010 0.00009 2.59423 R27 2.03085 0.00091 0.00000 0.00117 0.00117 2.03202 R28 2.61644 0.00609 0.00000 0.00785 0.00784 2.62429 R29 2.03391 -0.00005 0.00000 -0.00007 -0.00007 2.03385 R30 2.03340 -0.01217 0.00000 -0.01570 -0.01570 2.01770 R31 1.87984 -0.00377 0.00000 -0.00487 -0.00487 1.87497 R32 1.87822 -0.00303 0.00000 -0.00391 -0.00391 1.87431 A1 1.94922 0.00145 0.00000 0.00187 0.00188 1.95109 A2 1.94182 0.00134 0.00000 0.00173 0.00173 1.94355 A3 1.92684 -0.00134 0.00000 -0.00173 -0.00173 1.92510 A4 1.86278 -0.00227 0.00000 -0.00293 -0.00293 1.85985 A5 1.93419 0.00037 0.00000 0.00048 0.00048 1.93467 A6 1.84545 0.00039 0.00000 0.00050 0.00050 1.84595 A7 1.91959 0.00115 0.00000 0.00148 0.00148 1.92107 A8 1.92115 0.00058 0.00000 0.00074 0.00074 1.92189 A9 1.93522 -0.00086 0.00000 -0.00111 -0.00111 1.93411 A10 1.88785 -0.00074 0.00000 -0.00095 -0.00095 1.88690 A11 1.90747 -0.00015 0.00000 -0.00019 -0.00019 1.90728 A12 1.89170 0.00001 0.00000 0.00001 0.00001 1.89171 A13 1.90902 0.00161 0.00000 0.00208 0.00208 1.91110 A14 2.08107 -0.01917 0.00000 -0.02473 -0.02473 2.05634 A15 2.20947 0.01846 0.00000 0.02382 0.02382 2.23328 A16 1.99257 0.00070 0.00000 0.00091 0.00091 1.99348 A17 2.24188 0.00499 0.00000 0.00644 0.00642 2.24830 A18 2.02036 -0.00226 0.00000 -0.00291 -0.00290 2.01746 A19 2.02031 -0.00272 0.00000 -0.00351 -0.00351 2.01680 A20 2.14986 -0.00442 0.00000 -0.00570 -0.00569 2.14417 A21 1.98324 0.00369 0.00000 0.00475 0.00474 1.98798 A22 2.14972 0.00077 0.00000 0.00099 0.00100 2.15072 A23 2.05269 0.00181 0.00000 0.00234 0.00234 2.05503 A24 2.10876 -0.00018 0.00000 -0.00023 -0.00023 2.10853 A25 2.11934 -0.00163 0.00000 -0.00210 -0.00210 2.11724 A26 2.19120 0.00275 0.00000 0.00354 0.00356 2.19475 A27 1.96561 -0.00014 0.00000 -0.00018 -0.00019 1.96542 A28 2.12605 -0.00259 0.00000 -0.00334 -0.00335 2.12271 A29 2.03741 -0.01049 0.00000 -0.01354 -0.01352 2.02389 A30 2.09269 0.03821 0.00000 0.04929 0.04928 2.14198 A31 2.15297 -0.02769 0.00000 -0.03573 -0.03574 2.11723 A32 2.12562 -0.02670 0.00000 -0.03444 -0.03445 2.09117 A33 2.08206 0.03480 0.00000 0.04489 0.04489 2.12695 A34 2.07549 -0.00810 0.00000 -0.01046 -0.01045 2.06505 A35 2.11827 0.00614 0.00000 0.00792 0.00794 2.12621 A36 2.12051 -0.00503 0.00000 -0.00649 -0.00650 2.11401 A37 2.04434 -0.00111 0.00000 -0.00144 -0.00145 2.04289 A38 2.07102 0.00451 0.00000 0.00582 0.00583 2.07686 A39 2.11009 -0.00228 0.00000 -0.00294 -0.00295 2.10714 A40 2.10199 -0.00223 0.00000 -0.00287 -0.00288 2.09911 A41 2.07625 0.00051 0.00000 0.00066 0.00065 2.07690 A42 2.10226 -0.00148 0.00000 -0.00191 -0.00191 2.10035 A43 2.10468 0.00097 0.00000 0.00126 0.00126 2.10594 A44 2.13423 -0.00102 0.00000 -0.00132 -0.00134 2.13289 A45 2.07444 0.00062 0.00000 0.00080 0.00081 2.07525 A46 2.07452 0.00040 0.00000 0.00052 0.00053 2.07505 A47 2.09110 -0.00203 0.00000 -0.00262 -0.00263 2.08846 A48 2.09830 0.00538 0.00000 0.00693 0.00694 2.10524 A49 2.09379 -0.00334 0.00000 -0.00431 -0.00431 2.08948 A50 2.11636 -0.00018 0.00000 -0.00023 -0.00023 2.11613 A51 2.11441 -0.00078 0.00000 -0.00101 -0.00101 2.11340 A52 2.05234 0.00096 0.00000 0.00123 0.00123 2.05357 D1 -3.13109 0.00056 0.00000 0.00072 0.00072 -3.13037 D2 1.07368 0.00040 0.00000 0.00052 0.00051 1.07420 D3 -1.01936 0.00057 0.00000 0.00074 0.00074 -1.01862 D4 -1.05157 -0.00044 0.00000 -0.00057 -0.00057 -1.05214 D5 -3.12998 -0.00060 0.00000 -0.00078 -0.00078 -3.13076 D6 1.06016 -0.00043 0.00000 -0.00056 -0.00056 1.05960 D7 0.99178 0.00002 0.00000 0.00002 0.00002 0.99181 D8 -1.08663 -0.00014 0.00000 -0.00018 -0.00018 -1.08681 D9 3.10351 0.00003 0.00000 0.00004 0.00004 3.10355 D10 -1.07764 0.00046 0.00000 0.00060 0.00060 -1.07704 D11 3.07977 -0.00058 0.00000 -0.00074 -0.00074 3.07903 D12 1.07852 0.00004 0.00000 0.00006 0.00006 1.07858 D13 1.59741 -0.00061 0.00000 -0.00078 -0.00078 1.59663 D14 -1.47095 -0.00068 0.00000 -0.00088 -0.00088 -1.47183 D15 -2.55533 0.00051 0.00000 0.00066 0.00066 -2.55468 D16 0.65949 0.00043 0.00000 0.00056 0.00056 0.66005 D17 -0.49491 0.00004 0.00000 0.00005 0.00005 -0.49486 D18 2.71992 -0.00004 0.00000 -0.00005 -0.00005 2.71987 D19 3.12133 0.00041 0.00000 0.00052 0.00053 3.12186 D20 0.01979 0.00022 0.00000 0.00028 0.00028 0.02007 D21 -0.03258 0.00017 0.00000 0.00022 0.00024 -0.03234 D22 -3.13412 -0.00002 0.00000 -0.00002 -0.00002 -3.13414 D23 -3.13415 -0.00162 0.00000 -0.00209 -0.00210 -3.13625 D24 -0.00773 -0.00043 0.00000 -0.00055 -0.00053 -0.00825 D25 0.02083 -0.00104 0.00000 -0.00134 -0.00134 0.01949 D26 -3.13593 0.00015 0.00000 0.00019 0.00024 -3.13570 D27 -3.07632 -0.00076 0.00000 -0.00098 -0.00098 -3.07730 D28 0.03718 0.00062 0.00000 0.00080 0.00080 0.03798 D29 0.02523 -0.00056 0.00000 -0.00073 -0.00072 0.02451 D30 3.13873 0.00082 0.00000 0.00106 0.00106 3.13979 D31 -3.09881 -0.00064 0.00000 -0.00083 -0.00083 -3.09964 D32 -0.03092 -0.00050 0.00000 -0.00065 -0.00065 -0.03157 D33 0.01469 0.00064 0.00000 0.00083 0.00083 0.01553 D34 3.08259 0.00079 0.00000 0.00102 0.00102 3.08360 D35 3.09180 0.00003 0.00000 0.00003 0.00003 3.09184 D36 -0.07697 0.00068 0.00000 0.00088 0.00088 -0.07609 D37 0.02626 -0.00020 0.00000 -0.00026 -0.00026 0.02601 D38 3.14067 0.00045 0.00000 0.00058 0.00059 3.14127 D39 -0.02009 0.00104 0.00000 0.00134 0.00133 -0.01876 D40 3.13725 -0.00083 0.00000 -0.00107 -0.00103 3.13622 D41 -3.13215 0.00028 0.00000 0.00037 0.00035 -3.13180 D42 0.02519 -0.00158 0.00000 -0.00204 -0.00201 0.02318 D43 2.89757 -0.00411 0.00000 -0.00531 -0.00530 2.89227 D44 -0.24873 -0.00543 0.00000 -0.00701 -0.00702 -0.25575 D45 -0.26024 -0.00263 0.00000 -0.00340 -0.00339 -0.26363 D46 2.87664 -0.00395 0.00000 -0.00510 -0.00510 2.87154 D47 3.13967 -0.00089 0.00000 -0.00115 -0.00111 3.13856 D48 -0.01381 -0.00138 0.00000 -0.00178 -0.00175 -0.01556 D49 0.00277 0.00031 0.00000 0.00040 0.00039 0.00316 D50 3.13247 -0.00018 0.00000 -0.00023 -0.00024 3.13223 D51 -3.13829 0.00111 0.00000 0.00143 0.00146 -3.13683 D52 0.00315 0.00067 0.00000 0.00087 0.00089 0.00404 D53 -0.00127 -0.00023 0.00000 -0.00030 -0.00030 -0.00157 D54 3.14017 -0.00067 0.00000 -0.00086 -0.00087 3.13930 D55 -0.00376 -0.00013 0.00000 -0.00017 -0.00016 -0.00392 D56 3.12408 0.00009 0.00000 0.00011 0.00011 3.12419 D57 -3.13395 0.00037 0.00000 0.00047 0.00048 -3.13347 D58 -0.00612 0.00058 0.00000 0.00075 0.00076 -0.00536 D59 0.00326 -0.00016 0.00000 -0.00021 -0.00021 0.00305 D60 -3.14039 -0.00005 0.00000 -0.00006 -0.00006 -3.14045 D61 -3.12464 -0.00037 0.00000 -0.00048 -0.00048 -3.12512 D62 0.01490 -0.00026 0.00000 -0.00034 -0.00034 0.01456 D63 0.00662 -0.00013 0.00000 -0.00016 -0.00016 0.00646 D64 3.13403 -0.00014 0.00000 -0.00019 -0.00018 3.13384 D65 3.13421 0.00015 0.00000 0.00019 0.00019 3.13439 D66 -0.02157 0.00013 0.00000 0.00017 0.00016 -0.02140 D67 -0.00189 0.00024 0.00000 0.00031 0.00031 -0.00158 D68 3.14139 0.00028 0.00000 0.00037 0.00037 -3.14142 D69 -3.14142 0.00013 0.00000 0.00017 0.00017 -3.14126 D70 0.00186 0.00017 0.00000 0.00022 0.00023 0.00208 D71 0.00089 -0.00004 0.00000 -0.00005 -0.00004 0.00085 D72 -3.14055 0.00040 0.00000 0.00051 0.00052 -3.14003 D73 3.14080 -0.00008 0.00000 -0.00010 -0.00010 3.14069 D74 -0.00065 0.00035 0.00000 0.00046 0.00046 -0.00018 Item Value Threshold Converged? Maximum Force 0.038756 0.000450 NO RMS Force 0.007828 0.000300 NO Maximum Displacement 0.292431 0.001800 NO RMS Displacement 0.081219 0.001200 NO Predicted change in Energy=-2.189123D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 6.838876 -5.064050 2.033302 2 6 0 6.989163 -4.872903 3.533226 3 8 0 6.523465 -6.379361 1.709519 4 8 0 2.892444 -1.807548 0.193716 5 6 0 3.672787 -2.608853 0.607194 6 7 0 5.023207 -2.262570 0.606047 7 6 0 6.090400 -2.987359 1.040806 8 8 0 7.205830 -2.558271 1.048175 9 7 0 5.764424 -4.234311 1.496660 10 6 0 4.461131 -4.662361 1.532351 11 6 0 3.396242 -3.962891 1.119644 12 1 0 7.733609 -4.748504 1.525172 13 1 0 7.222982 -3.838989 3.754476 14 1 0 7.800031 -5.490437 3.909189 15 1 0 5.233055 -1.347440 0.269290 16 1 0 4.365489 -5.656782 1.912198 17 6 0 2.013653 -4.531781 1.198358 18 1 0 6.078220 -5.152498 4.050458 19 1 0 7.222309 -6.949568 1.990617 20 6 0 1.836399 -5.907790 1.405209 21 6 0 0.574123 -6.478698 1.488472 22 6 0 -0.554435 -5.654335 1.366749 23 6 0 -0.376585 -4.308085 1.165288 24 6 0 0.884446 -3.732790 1.079506 25 1 0 2.678777 -6.569099 1.494966 26 1 0 -1.542652 -6.073657 1.428942 27 1 0 -1.243457 -3.677030 1.072273 28 1 0 0.976696 -2.680564 0.923498 29 7 0 0.425577 -7.840836 1.672387 30 1 0 1.213644 -8.438088 1.754160 31 1 0 -0.473848 -8.253547 1.739151 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.519504 0.000000 3 O 1.390814 2.410849 0.000000 4 O 5.437206 6.109978 6.031869 0.000000 5 C 4.252751 4.968494 4.853681 1.192472 0.000000 6 N 3.630702 4.387163 4.518450 2.217479 1.394112 7 C 2.420312 3.251954 3.484307 3.512327 2.485184 8 O 2.717363 3.402931 3.937477 4.460828 3.560818 9 N 1.459760 2.460769 2.285321 3.979335 2.794317 10 C 2.462920 3.230909 2.689368 3.521744 2.386272 11 C 3.728143 4.422961 3.995848 2.399304 1.473940 12 H 1.076250 2.145217 2.039149 5.818838 4.680926 13 H 2.147266 1.082867 3.335365 5.963163 4.901275 14 H 2.150483 1.086372 2.694133 7.173063 6.020037 15 H 4.416287 5.115279 5.390700 2.386603 2.034645 16 H 2.546299 3.182116 2.284745 4.465382 3.387143 17 C 4.925770 5.506693 4.900331 3.033648 2.607651 18 H 2.157623 1.084214 2.680192 6.017667 4.910428 19 H 1.924583 2.597409 0.944741 6.958229 5.775359 20 C 5.111866 5.670135 4.720548 4.403967 3.859032 21 C 6.445557 6.921874 5.954276 5.373141 5.035282 22 C 7.446729 7.887340 7.123189 5.296674 5.265101 23 C 7.306696 7.757603 7.224754 4.228852 4.426768 24 C 6.175534 6.677438 6.260974 2.919458 3.043215 25 H 4.456613 5.060733 3.855342 4.940776 4.178485 26 H 8.463720 8.869142 8.076783 6.276587 6.315135 27 H 8.256604 8.675393 8.248258 4.623041 5.052401 28 H 6.424782 6.911352 6.713090 2.228189 2.715528 29 N 6.997943 7.439894 6.270688 6.683746 6.249212 30 H 6.565461 7.016569 5.695134 7.015512 6.429843 31 H 7.983442 8.387133 7.244021 7.434460 7.094961 6 7 8 9 10 6 N 0.000000 7 C 1.361336 0.000000 8 O 2.246500 1.195139 0.000000 9 N 2.286997 1.367096 2.255638 0.000000 10 C 2.633052 2.387837 3.492134 1.372251 0.000000 11 C 2.408711 2.866420 4.060915 2.413316 1.339244 12 H 3.790902 2.456904 2.302867 2.035411 3.273620 13 H 4.151711 3.061375 2.994093 2.716874 3.639175 14 H 5.388935 4.173231 4.139574 3.397329 4.181307 15 H 0.997449 2.004897 2.442256 3.181637 3.630412 16 H 3.695848 3.295520 4.291252 2.037918 1.068786 17 C 3.815437 4.362330 5.556617 3.774354 2.473610 18 H 4.618301 3.707557 4.124951 2.731926 3.032503 19 H 5.359201 4.228765 4.491320 3.121224 3.614613 20 C 4.907345 5.172835 6.338576 4.270629 2.908002 21 C 6.192638 6.543635 7.716421 5.654782 4.290669 22 C 6.572126 7.167484 8.361150 6.477756 5.115402 23 C 5.801262 6.601644 7.782583 6.150385 4.864539 24 C 4.417585 5.259194 6.429649 4.923386 3.723150 25 H 4.983244 4.967322 6.064699 3.869425 2.610332 26 H 7.636232 8.242534 9.436041 7.535326 6.168294 27 H 6.441207 7.366281 8.523067 7.042802 5.807312 28 H 4.080410 5.124241 6.231582 5.066061 4.054566 29 N 7.307006 7.486345 8.617829 6.445246 5.138873 30 H 7.346288 7.348610 8.424782 6.200616 4.985126 31 H 8.209345 8.444511 9.585984 7.424897 6.106832 11 12 13 14 15 11 C 0.000000 12 H 4.426556 0.000000 13 H 4.647755 2.461250 0.000000 14 H 5.432156 2.497682 1.756190 0.000000 15 H 3.307200 4.404230 4.723785 6.082981 0.000000 16 H 2.106382 3.509842 3.855337 3.976396 4.692786 17 C 1.497124 5.733382 5.843869 6.461408 4.622525 18 H 4.147028 3.046407 1.767311 1.760339 5.430469 19 H 4.931290 2.307108 3.575877 2.478658 6.189017 20 C 2.509439 6.011275 6.230109 6.481436 5.798653 21 C 3.798641 7.365675 7.504010 7.684419 7.037177 22 C 4.304636 8.338903 8.335762 8.734299 7.297178 23 C 3.788861 8.130113 8.042224 8.705401 6.405958 24 C 2.522633 6.938396 6.880682 7.676051 5.025609 25 H 2.729091 5.372784 5.762697 5.763613 5.940736 26 H 5.379932 9.370929 9.340138 9.683878 8.342190 27 H 4.648738 9.052121 8.882625 9.649934 6.929429 28 H 2.745367 7.091845 6.955032 7.960379 4.507971 29 N 4.916181 7.936720 8.158100 8.056689 8.200288 30 H 5.019335 7.495026 7.827203 7.530823 8.284793 31 H 5.811292 8.927120 9.098958 8.988933 9.078742 16 17 18 19 20 16 H 0.000000 17 C 2.703022 0.000000 18 H 2.785661 5.004045 0.000000 19 H 3.136696 5.796849 2.963334 0.000000 20 C 2.591590 1.402714 5.055775 5.516886 0.000000 21 C 3.902506 2.438627 6.214312 6.683730 1.387880 22 C 4.950069 2.807769 7.172604 7.908514 2.404539 23 C 4.986394 2.400911 7.120516 8.087137 2.741152 24 C 4.063593 1.388388 6.149587 7.165633 2.396439 25 H 1.962500 2.163569 4.482579 4.586296 1.074703 26 H 5.942512 3.883022 8.111632 8.826507 3.383202 27 H 6.007093 3.369757 8.040743 9.122612 3.817413 28 H 4.617284 2.139587 6.474093 7.640079 3.374332 29 N 4.511155 3.700884 6.695877 6.862303 2.408002 30 H 4.206515 4.025937 6.303347 6.194809 2.629068 31 H 5.494754 4.509065 7.608432 7.809893 3.309280 21 22 23 24 25 21 C 0.000000 22 C 1.402866 0.000000 23 C 2.391621 1.372810 0.000000 24 C 2.793486 2.417690 1.388712 0.000000 25 H 2.106605 3.362572 3.815247 3.381846 0.000000 26 H 2.156000 1.075300 2.132245 3.390069 4.250915 27 H 3.365436 2.114522 1.076266 2.128645 4.891487 28 H 3.860969 3.374041 2.130413 1.067721 4.283031 29 N 1.382502 2.415497 3.657997 4.175897 2.593397 30 H 2.078169 3.320462 4.464585 4.764804 2.388915 31 H 2.076336 2.626991 3.988164 4.766271 3.582741 26 27 28 29 30 26 H 0.000000 27 H 2.441424 0.000000 28 H 4.256251 2.438065 0.000000 29 N 2.656334 4.525825 5.243375 0.000000 30 H 3.646021 5.400924 5.821960 0.992193 0.000000 31 H 2.447548 4.688447 5.816142 0.991843 1.697619 31 31 H 0.000000 Stoichiometry C12H13N3O3 Framework group C1[X(C12H13N3O3)] Deg. of freedom 87 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 -2.956396 1.483934 -0.053861 2 6 0 -3.239968 1.866840 1.389005 3 8 0 -2.281636 2.492999 -0.732720 4 8 0 0.073657 -3.029628 -0.152527 5 6 0 -0.486221 -1.976877 -0.136985 6 7 0 -1.877574 -1.978576 -0.224642 7 6 0 -2.735050 -0.921388 -0.206629 8 8 0 -3.923116 -1.049858 -0.225344 9 7 0 -2.114099 0.294290 -0.132471 10 6 0 -0.748176 0.393213 -0.045627 11 6 0 0.112579 -0.632770 -0.051467 12 1 0 -3.871619 1.228117 -0.559072 13 1 0 -3.754851 1.058811 1.893570 14 1 0 -3.876253 2.746684 1.423943 15 1 0 -2.304900 -2.878339 -0.276831 16 1 0 -0.411950 1.406485 0.004720 17 6 0 1.589980 -0.409337 0.042051 18 1 0 -2.319325 2.089404 1.916642 19 1 0 -2.817322 3.270868 -0.754965 20 6 0 2.117080 0.871474 -0.179977 21 6 0 3.479059 1.126232 -0.100464 22 6 0 4.350532 0.073231 0.215377 23 6 0 3.830519 -1.178533 0.432813 24 6 0 2.468710 -1.438442 0.352532 25 1 0 1.478983 1.698849 -0.431513 26 1 0 5.409574 0.246535 0.283695 27 1 0 4.500469 -1.985240 0.675177 28 1 0 2.107147 -2.427159 0.530685 29 7 0 3.976177 2.393126 -0.343706 30 1 0 3.373608 3.146934 -0.574207 31 1 0 4.947793 2.582611 -0.281989 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7044602 0.2648684 0.2005622 Standard basis: 6-31G(d) (6D, 7F) There are 296 symmetry adapted cartesian basis functions of A symmetry. There are 296 symmetry adapted basis functions of A symmetry. 296 basis functions, 556 primitive gaussians, 296 cartesian basis functions 65 alpha electrons 65 beta electrons nuclear repulsion energy 1298.0025438663 Hartrees. NAtoms= 31 NActive= 31 NUniq= 31 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= 296 RedAO= T EigKep= 3.83D-04 NBF= 296 NBsUse= 296 1.00D-06 EigRej= -1.00D+00 NBFU= 296 Initial guess from the checkpoint file: "gau.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999989 0.001767 -0.001401 0.004009 Ang= 0.53 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -849.961351732 A.U. after 14 cycles NFock= 14 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 0.001890033 0.002616312 0.002402042 2 6 0.001315094 0.000485672 0.000770632 3 8 -0.004321483 -0.002473486 -0.002849545 4 8 -0.005127978 0.002544032 -0.000917571 5 6 0.005481990 -0.000780105 -0.002590289 6 7 -0.003408250 -0.002884598 0.000563567 7 6 -0.003443742 0.002041212 0.002058668 8 8 0.007084707 0.003078974 -0.001680723 9 7 -0.001749882 -0.002733899 -0.000715931 10 6 0.000295558 -0.004399373 0.001030885 11 6 -0.001118025 0.000246529 0.002506011 12 1 0.001148120 0.000179391 -0.000231493 13 1 0.000101521 0.000058059 0.000454240 14 1 0.000054935 0.000119305 0.000262130 15 1 -0.000209845 0.000682587 -0.000266152 16 1 -0.000075430 0.002521554 0.000981618 17 6 0.000640331 -0.003965597 -0.000553609 18 1 -0.000369583 -0.000125284 -0.000124226 19 1 0.002166012 -0.001813897 0.000840272 20 6 -0.000558050 0.001492600 -0.000716282 21 6 -0.005242870 -0.003569542 -0.000078540 22 6 0.005478893 -0.004125088 0.000878573 23 6 -0.001634316 0.002398313 0.000256695 24 6 0.000339735 0.001672580 0.001001959 25 1 -0.000200506 0.000259457 -0.002108603 26 1 -0.000200801 -0.000797146 -0.000222704 27 1 0.000392667 0.000289926 -0.000024892 28 1 -0.000006136 0.000128687 -0.000685683 29 7 0.001483257 0.005427723 0.000017796 30 1 -0.000794856 0.000721439 -0.000134793 31 1 0.000588901 0.000703664 -0.000124052 ------------------------------------------------------------------- Cartesian Forces: Max 0.007084707 RMS 0.002182310 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007707277 RMS 0.001568996 Search for a local minimum. Step number 18 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 13 14 15 16 17 18 6 ITU= 0 0 0 0 0 0 0 0 0 0 0 -1 1 1 0 1 1 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.04214974 RMS(Int)= 0.00028968 Iteration 2 RMS(Cart)= 0.00065553 RMS(Int)= 0.00001111 Iteration 3 RMS(Cart)= 0.00000017 RMS(Int)= 0.00001111 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87145 0.00152 0.00000 0.00987 0.00987 2.88132 R2 2.62826 0.00501 0.00000 0.03251 0.03251 2.66077 R3 2.75855 0.00256 0.00000 0.01663 0.01663 2.77518 R4 2.03382 0.00112 0.00000 0.00724 0.00724 2.04106 R5 2.04632 0.00017 0.00000 0.00110 0.00110 2.04743 R6 2.05295 0.00006 0.00000 0.00041 0.00041 2.05336 R7 2.04887 0.00028 0.00000 0.00184 0.00184 2.05071 R8 1.78530 0.00295 0.00000 0.01912 0.01912 1.80442 R9 2.25345 0.00538 0.00000 0.03492 0.03492 2.28837 R10 2.63449 -0.00190 0.00000 -0.01233 -0.01235 2.62214 R11 2.78534 0.00021 0.00000 0.00135 0.00133 2.78667 R12 2.57255 0.00203 0.00000 0.01317 0.01317 2.58572 R13 1.88491 0.00067 0.00000 0.00436 0.00436 1.88926 R14 2.25848 0.00771 0.00000 0.05000 0.05000 2.30848 R15 2.58344 0.00518 0.00000 0.03361 0.03362 2.61706 R16 2.59318 0.00201 0.00000 0.01304 0.01306 2.60624 R17 2.53080 0.00243 0.00000 0.01577 0.01577 2.54658 R18 2.01971 -0.00199 0.00000 -0.01291 -0.01291 2.00680 R19 2.82916 -0.00064 0.00000 -0.00414 -0.00414 2.82502 R20 2.65075 -0.00287 0.00000 -0.01860 -0.01860 2.63214 R21 2.62367 0.00105 0.00000 0.00679 0.00679 2.63047 R22 2.62271 -0.00063 0.00000 -0.00411 -0.00412 2.61860 R23 2.03089 -0.00049 0.00000 -0.00320 -0.00320 2.02770 R24 2.65103 -0.00495 0.00000 -0.03208 -0.03209 2.61895 R25 2.61255 -0.00692 0.00000 -0.04490 -0.04490 2.56765 R26 2.59423 0.00232 0.00000 0.01502 0.01502 2.60926 R27 2.03202 0.00048 0.00000 0.00313 0.00313 2.03515 R28 2.62429 0.00017 0.00000 0.00111 0.00112 2.62540 R29 2.03385 -0.00014 0.00000 -0.00093 -0.00093 2.03291 R30 2.01770 0.00023 0.00000 0.00147 0.00147 2.01917 R31 1.87497 -0.00108 0.00000 -0.00699 -0.00699 1.86799 R32 1.87431 -0.00084 0.00000 -0.00542 -0.00542 1.86889 A1 1.95109 0.00093 0.00000 0.00602 0.00604 1.95714 A2 1.94355 0.00119 0.00000 0.00774 0.00776 1.95131 A3 1.92510 -0.00079 0.00000 -0.00514 -0.00514 1.91996 A4 1.85985 -0.00191 0.00000 -0.01242 -0.01243 1.84742 A5 1.93467 0.00022 0.00000 0.00145 0.00145 1.93612 A6 1.84595 0.00032 0.00000 0.00204 0.00205 1.84799 A7 1.92107 0.00065 0.00000 0.00421 0.00421 1.92527 A8 1.92189 0.00038 0.00000 0.00246 0.00246 1.92435 A9 1.93411 -0.00061 0.00000 -0.00396 -0.00396 1.93015 A10 1.88690 -0.00041 0.00000 -0.00267 -0.00268 1.88422 A11 1.90728 -0.00006 0.00000 -0.00038 -0.00038 1.90690 A12 1.89171 0.00005 0.00000 0.00030 0.00031 1.89201 A13 1.91110 0.00009 0.00000 0.00055 0.00055 1.91165 A14 2.05634 0.00241 0.00000 0.01563 0.01565 2.07199 A15 2.23328 -0.00222 0.00000 -0.01442 -0.01440 2.21888 A16 1.99348 -0.00018 0.00000 -0.00118 -0.00122 1.99226 A17 2.24830 0.00176 0.00000 0.01143 0.01142 2.25972 A18 2.01746 -0.00121 0.00000 -0.00785 -0.00784 2.00962 A19 2.01680 -0.00055 0.00000 -0.00356 -0.00356 2.01325 A20 2.14417 -0.00050 0.00000 -0.00324 -0.00325 2.14091 A21 1.98798 -0.00119 0.00000 -0.00769 -0.00767 1.98031 A22 2.15072 0.00171 0.00000 0.01107 0.01105 2.16178 A23 2.05503 0.00134 0.00000 0.00868 0.00866 2.06369 A24 2.10853 -0.00069 0.00000 -0.00448 -0.00449 2.10404 A25 2.11724 -0.00065 0.00000 -0.00419 -0.00415 2.11309 A26 2.19475 -0.00101 0.00000 -0.00656 -0.00655 2.18820 A27 1.96542 0.00058 0.00000 0.00373 0.00372 1.96914 A28 2.12271 0.00045 0.00000 0.00294 0.00293 2.12563 A29 2.02389 0.00126 0.00000 0.00817 0.00815 2.03204 A30 2.14198 -0.00448 0.00000 -0.02908 -0.02907 2.11291 A31 2.11723 0.00323 0.00000 0.02093 0.02094 2.13817 A32 2.09117 0.00213 0.00000 0.01379 0.01379 2.10496 A33 2.12695 -0.00262 0.00000 -0.01702 -0.01702 2.10993 A34 2.06505 0.00050 0.00000 0.00323 0.00323 2.06828 A35 2.12621 0.00012 0.00000 0.00078 0.00077 2.12698 A36 2.11401 -0.00039 0.00000 -0.00254 -0.00253 2.11148 A37 2.04289 0.00027 0.00000 0.00172 0.00172 2.04462 A38 2.07686 0.00063 0.00000 0.00407 0.00406 2.08091 A39 2.10714 -0.00073 0.00000 -0.00474 -0.00473 2.10241 A40 2.09911 0.00011 0.00000 0.00068 0.00069 2.09980 A41 2.07690 0.00089 0.00000 0.00576 0.00576 2.08266 A42 2.10035 -0.00107 0.00000 -0.00694 -0.00694 2.09341 A43 2.10594 0.00018 0.00000 0.00117 0.00117 2.10711 A44 2.13289 -0.00144 0.00000 -0.00935 -0.00934 2.12355 A45 2.07525 0.00120 0.00000 0.00775 0.00775 2.08300 A46 2.07505 0.00025 0.00000 0.00159 0.00159 2.07664 A47 2.08846 -0.00069 0.00000 -0.00449 -0.00448 2.08398 A48 2.10524 0.00037 0.00000 0.00241 0.00241 2.10765 A49 2.08948 0.00032 0.00000 0.00207 0.00207 2.09155 A50 2.11613 0.00013 0.00000 0.00081 0.00081 2.11695 A51 2.11340 -0.00044 0.00000 -0.00283 -0.00283 2.11057 A52 2.05357 0.00031 0.00000 0.00202 0.00202 2.05559 D1 -3.13037 0.00052 0.00000 0.00337 0.00336 -3.12701 D2 1.07420 0.00039 0.00000 0.00251 0.00250 1.07670 D3 -1.01862 0.00047 0.00000 0.00308 0.00307 -1.01555 D4 -1.05214 -0.00048 0.00000 -0.00313 -0.00311 -1.05525 D5 -3.13076 -0.00061 0.00000 -0.00398 -0.00397 -3.13473 D6 1.05960 -0.00053 0.00000 -0.00341 -0.00340 1.05621 D7 0.99181 0.00015 0.00000 0.00094 0.00094 0.99275 D8 -1.08681 0.00001 0.00000 0.00009 0.00009 -1.08672 D9 3.10355 0.00010 0.00000 0.00066 0.00066 3.10421 D10 -1.07704 0.00031 0.00000 0.00200 0.00199 -1.07505 D11 3.07903 -0.00046 0.00000 -0.00300 -0.00298 3.07605 D12 1.07858 0.00012 0.00000 0.00075 0.00075 1.07933 D13 1.59663 -0.00029 0.00000 -0.00190 -0.00188 1.59475 D14 -1.47183 -0.00030 0.00000 -0.00191 -0.00190 -1.47373 D15 -2.55468 0.00032 0.00000 0.00207 0.00205 -2.55262 D16 0.66005 0.00032 0.00000 0.00205 0.00203 0.66208 D17 -0.49486 -0.00019 0.00000 -0.00121 -0.00121 -0.49607 D18 2.71987 -0.00019 0.00000 -0.00123 -0.00123 2.71864 D19 3.12186 -0.00028 0.00000 -0.00182 -0.00185 3.12001 D20 0.02007 -0.00036 0.00000 -0.00233 -0.00235 0.01772 D21 -0.03234 0.00004 0.00000 0.00027 0.00027 -0.03207 D22 -3.13414 -0.00004 0.00000 -0.00025 -0.00023 -3.13436 D23 -3.13625 0.00018 0.00000 0.00114 0.00112 -3.13513 D24 -0.00825 0.00038 0.00000 0.00247 0.00244 -0.00581 D25 0.01949 -0.00023 0.00000 -0.00148 -0.00149 0.01801 D26 -3.13570 -0.00002 0.00000 -0.00015 -0.00017 -3.13587 D27 -3.07730 -0.00075 0.00000 -0.00486 -0.00483 -3.08213 D28 0.03798 0.00020 0.00000 0.00132 0.00131 0.03930 D29 0.02451 -0.00068 0.00000 -0.00444 -0.00442 0.02009 D30 3.13979 0.00027 0.00000 0.00175 0.00173 3.14152 D31 -3.09964 -0.00026 0.00000 -0.00167 -0.00167 -3.10132 D32 -0.03157 -0.00026 0.00000 -0.00167 -0.00166 -0.03323 D33 0.01553 0.00066 0.00000 0.00429 0.00431 0.01984 D34 3.08360 0.00066 0.00000 0.00429 0.00432 3.08792 D35 3.09184 0.00021 0.00000 0.00135 0.00136 3.09320 D36 -0.07609 0.00095 0.00000 0.00616 0.00616 -0.06993 D37 0.02601 0.00012 0.00000 0.00079 0.00080 0.02681 D38 3.14127 0.00086 0.00000 0.00561 0.00560 -3.13632 D39 -0.01876 0.00014 0.00000 0.00089 0.00089 -0.01788 D40 3.13622 0.00000 0.00000 0.00000 -0.00003 3.13619 D41 -3.13180 -0.00067 0.00000 -0.00432 -0.00431 -3.13612 D42 0.02318 -0.00080 0.00000 -0.00521 -0.00523 0.01795 D43 2.89227 -0.00238 0.00000 -0.01543 -0.01543 2.87684 D44 -0.25575 -0.00234 0.00000 -0.01517 -0.01517 -0.27092 D45 -0.26363 -0.00218 0.00000 -0.01416 -0.01416 -0.27779 D46 2.87154 -0.00214 0.00000 -0.01390 -0.01390 2.85764 D47 3.13856 -0.00050 0.00000 -0.00322 -0.00322 3.13534 D48 -0.01556 -0.00104 0.00000 -0.00672 -0.00671 -0.02227 D49 0.00316 -0.00052 0.00000 -0.00339 -0.00339 -0.00023 D50 3.13223 -0.00106 0.00000 -0.00689 -0.00689 3.12534 D51 -3.13683 0.00050 0.00000 0.00324 0.00324 -3.13358 D52 0.00404 0.00043 0.00000 0.00279 0.00279 0.00684 D53 -0.00157 0.00054 0.00000 0.00354 0.00353 0.00197 D54 3.13930 0.00048 0.00000 0.00308 0.00308 -3.14080 D55 -0.00392 0.00018 0.00000 0.00116 0.00116 -0.00276 D56 3.12419 0.00030 0.00000 0.00197 0.00197 3.12616 D57 -3.13347 0.00070 0.00000 0.00455 0.00455 -3.12892 D58 -0.00536 0.00083 0.00000 0.00536 0.00536 0.00000 D59 0.00305 0.00014 0.00000 0.00090 0.00090 0.00395 D60 -3.14045 -0.00013 0.00000 -0.00084 -0.00083 -3.14128 D61 -3.12512 0.00002 0.00000 0.00014 0.00014 -3.12499 D62 0.01456 -0.00025 0.00000 -0.00160 -0.00159 0.01297 D63 0.00646 -0.00009 0.00000 -0.00060 -0.00060 0.00586 D64 3.13384 -0.00005 0.00000 -0.00032 -0.00032 3.13353 D65 3.13439 0.00004 0.00000 0.00025 0.00025 3.13464 D66 -0.02140 0.00008 0.00000 0.00053 0.00053 -0.02088 D67 -0.00158 -0.00011 0.00000 -0.00069 -0.00068 -0.00226 D68 -3.14142 -0.00022 0.00000 -0.00141 -0.00141 3.14035 D69 -3.14126 0.00016 0.00000 0.00106 0.00107 -3.14019 D70 0.00208 0.00005 0.00000 0.00034 0.00034 0.00243 D71 0.00085 -0.00025 0.00000 -0.00159 -0.00159 -0.00074 D72 -3.14003 -0.00018 0.00000 -0.00115 -0.00115 -3.14117 D73 3.14069 -0.00013 0.00000 -0.00087 -0.00086 3.13983 D74 -0.00018 -0.00006 0.00000 -0.00042 -0.00042 -0.00060 Item Value Threshold Converged? Maximum Force 0.007707 0.000450 NO RMS Force 0.001569 0.000300 NO Maximum Displacement 0.135150 0.001800 NO RMS Displacement 0.042350 0.001200 NO Predicted change in Energy=-4.839609D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 6.876008 -5.052642 2.048575 2 6 0 7.037696 -4.856500 3.551966 3 8 0 6.563349 -6.385104 1.717969 4 8 0 2.820926 -1.867618 0.189113 5 6 0 3.644835 -2.650272 0.607482 6 7 0 4.981690 -2.278608 0.599758 7 6 0 6.079280 -2.970034 1.035049 8 8 0 7.204753 -2.495177 1.023999 9 7 0 5.781150 -4.237500 1.506820 10 6 0 4.480096 -4.692950 1.550485 11 6 0 3.398697 -4.006304 1.132042 12 1 0 7.768837 -4.727058 1.535322 13 1 0 7.262864 -3.820213 3.773949 14 1 0 7.857343 -5.464705 3.924719 15 1 0 5.164918 -1.359034 0.252881 16 1 0 4.401367 -5.678176 1.938910 17 6 0 2.014426 -4.566268 1.203234 18 1 0 6.131440 -5.145647 4.074197 19 1 0 7.274395 -6.958349 1.996461 20 6 0 1.810392 -5.930649 1.395377 21 6 0 0.539080 -6.476506 1.472670 22 6 0 -0.562934 -5.643815 1.359207 23 6 0 -0.370755 -4.290066 1.167042 24 6 0 0.901673 -3.738118 1.086760 25 1 0 2.639396 -6.607180 1.475441 26 1 0 -1.556265 -6.055745 1.417881 27 1 0 -1.225956 -3.643577 1.077777 28 1 0 1.016464 -2.686285 0.937900 29 7 0 0.373072 -7.814294 1.642805 30 1 0 1.148714 -8.422254 1.719545 31 1 0 -0.530952 -8.210352 1.705664 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.524729 0.000000 3 O 1.408017 2.434169 0.000000 4 O 5.481392 6.166307 6.062245 0.000000 5 C 4.276518 5.004890 4.868252 1.210953 0.000000 6 N 3.658248 4.425858 4.540414 2.237508 1.387578 7 C 2.449339 3.288188 3.516163 3.542287 2.492304 8 O 2.774609 3.463288 4.003064 4.506529 3.587555 9 N 1.468559 2.478848 2.295348 4.014427 2.809260 10 C 2.473432 3.251767 2.689123 3.548053 2.399885 11 C 3.745203 4.452098 4.002128 2.407678 1.474643 12 H 1.080082 2.148994 2.058076 5.871158 4.709705 13 H 2.155332 1.083451 3.360810 6.032785 4.948273 14 H 2.157019 1.086591 2.718694 7.229058 6.055602 15 H 4.449167 5.159799 5.418808 2.399379 2.025756 16 H 2.554832 3.198020 2.285329 4.481064 3.393117 17 C 4.958441 5.552838 4.926035 2.993592 2.585381 18 H 2.160133 1.085187 2.697148 6.066206 4.942490 19 H 1.947601 2.625527 0.954858 7.001102 5.801939 20 C 5.182473 5.755812 4.785519 4.357117 3.840161 21 C 6.520407 7.012838 6.029954 5.300584 5.003433 22 C 7.494169 7.949693 7.173711 5.203776 5.218401 23 C 7.339904 7.803451 7.264606 4.124491 4.373442 24 C 6.192393 6.706623 6.281683 2.826317 2.989658 25 H 4.549060 5.169320 3.937708 4.914371 4.173893 26 H 8.515117 8.935808 8.131830 6.181430 6.269405 27 H 8.280684 8.710954 8.282457 4.507882 4.993239 28 H 6.416190 6.913639 6.712504 2.118249 2.649303 29 N 7.076690 7.537284 6.353563 6.593038 6.200278 30 H 6.653153 7.124077 5.785176 6.935544 6.386164 31 H 8.059266 8.481838 7.325352 7.332482 7.039723 6 7 8 9 10 6 N 0.000000 7 C 1.368303 0.000000 8 O 2.273520 1.221598 0.000000 9 N 2.301990 1.384889 2.301184 0.000000 10 C 2.642826 2.406554 3.539936 1.379161 0.000000 11 C 2.402942 2.875550 4.096491 2.422807 1.347591 12 H 3.826014 2.488375 2.358163 2.047285 3.288953 13 H 4.201880 3.102458 3.053084 2.740343 3.667323 14 H 5.429177 4.211304 4.202159 3.415090 4.199808 15 H 0.999756 2.010763 2.458937 3.199637 3.642493 16 H 3.699618 3.311554 4.339069 2.041091 1.061952 17 C 3.795027 4.370273 5.591157 3.793213 2.493223 18 H 4.649039 3.737971 4.180992 2.745698 3.049753 19 H 5.395114 4.273086 4.568417 3.142061 3.624780 20 C 4.901790 5.207540 6.406209 4.318112 2.946739 21 C 6.174230 6.571200 7.777113 5.700317 4.326515 22 C 6.530255 7.167509 8.388280 6.499763 5.135453 23 C 5.745993 6.585048 7.786553 6.161506 4.882632 24 C 4.360491 5.234524 6.424769 4.922919 3.732540 25 H 4.998970 5.025492 6.160751 3.935351 2.656705 26 H 7.594797 8.244374 9.465105 7.559867 6.189705 27 H 6.373893 7.336344 8.508734 7.045308 5.820967 28 H 4.000444 5.071691 6.191837 5.043032 4.049532 29 N 7.278126 7.509795 8.680310 6.485311 5.159356 30 H 7.327347 7.382798 8.502331 6.246350 5.003438 31 H 8.172995 8.462022 9.642044 7.460947 6.124279 11 12 13 14 15 11 C 0.000000 12 H 4.447499 0.000000 13 H 4.684666 2.467758 0.000000 14 H 5.459442 2.502234 1.755133 0.000000 15 H 3.301591 4.446194 4.780869 6.130912 0.000000 16 H 2.109867 3.522409 3.873959 3.991588 4.699010 17 C 1.494936 5.766228 5.891627 6.507945 4.595119 18 H 4.173998 3.049946 1.768345 1.761500 5.465808 19 H 4.948012 2.331476 3.606590 2.507783 6.232359 20 C 2.509015 6.080401 6.311972 6.571171 5.784272 21 C 3.794118 7.438675 7.586900 7.784167 7.005340 22 C 4.292733 8.383905 8.390447 8.804260 7.238203 23 C 3.780279 8.159629 8.080152 8.757063 6.330111 24 C 2.511792 6.952493 6.905974 7.708207 4.952842 25 H 2.731120 5.463480 5.867433 5.876323 5.951130 26 H 5.369689 9.420017 9.398175 9.759589 8.281945 27 H 4.639173 9.071360 8.908457 9.691641 6.836874 28 H 2.730416 7.079280 6.953163 7.964818 4.409140 29 N 4.890406 8.014981 8.244009 8.169578 8.158679 30 H 4.990811 7.583828 7.923521 7.656082 8.256517 31 H 5.783182 9.002714 9.181214 9.100894 9.027407 16 17 18 19 20 16 H 0.000000 17 C 2.734053 0.000000 18 H 2.799319 5.052515 0.000000 19 H 3.145861 5.832541 2.984831 0.000000 20 C 2.659383 1.392869 5.144293 5.592208 0.000000 21 C 3.971394 2.428632 6.309803 6.772813 1.385702 22 C 4.998151 2.797895 7.241131 7.972315 2.390870 23 C 5.029491 2.401392 7.173709 8.139778 2.738805 24 C 4.091191 1.391983 6.185174 7.197849 2.393367 25 H 2.045090 2.151746 4.591729 4.677392 1.073011 26 H 5.992279 3.874848 8.184442 8.895504 3.369056 27 H 6.045486 3.371523 8.084925 9.169932 3.814574 28 H 4.627203 2.144916 6.484427 7.650672 3.371276 29 N 4.569227 3.665643 6.796479 6.963187 2.382274 30 H 4.261201 3.985557 6.411559 6.304258 2.598269 31 H 5.549242 4.473336 7.706479 7.910468 3.282563 21 22 23 24 25 21 C 0.000000 22 C 1.385887 0.000000 23 C 2.387829 1.380759 0.000000 24 C 2.789117 2.418880 1.389304 0.000000 25 H 2.104379 3.346117 3.811186 3.376725 0.000000 26 H 2.137875 1.076957 2.141489 3.394480 4.232135 27 H 3.361068 2.125971 1.075771 2.129747 4.886924 28 H 3.857415 3.379198 2.132838 1.068498 4.277415 29 N 1.358742 2.380654 3.633154 4.147748 2.573200 30 H 2.053907 3.283185 4.437232 4.733136 2.361401 31 H 2.050726 2.590013 3.960356 4.736701 3.560094 26 27 28 29 30 26 H 0.000000 27 H 2.458318 0.000000 28 H 4.266448 2.442216 0.000000 29 N 2.620196 4.502335 5.216063 0.000000 30 H 3.606699 5.374632 5.790492 0.988496 0.000000 31 H 2.403418 4.661835 5.787856 0.988976 1.693036 31 31 H 0.000000 Stoichiometry C12H13N3O3 Framework group C1[X(C12H13N3O3)] Deg. of freedom 87 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 -3.011466 1.464600 -0.049469 2 6 0 -3.313637 1.846890 1.395296 3 8 0 -2.339769 2.491141 -0.740518 4 8 0 0.174492 -2.994459 -0.159577 5 6 0 -0.439819 -1.951028 -0.142856 6 7 0 -1.824097 -1.990890 -0.229799 7 6 0 -2.726941 -0.962940 -0.208706 8 8 0 -3.934565 -1.145431 -0.234069 9 7 0 -2.136999 0.287582 -0.130735 10 6 0 -0.767469 0.424264 -0.042465 11 6 0 0.119975 -0.589815 -0.051754 12 1 0 -3.924167 1.190387 -0.557762 13 1 0 -3.816485 1.032220 1.902567 14 1 0 -3.966753 2.714744 1.426097 15 1 0 -2.219979 -2.907220 -0.285739 16 1 0 -0.457598 1.438339 0.015637 17 6 0 1.595324 -0.367183 0.041048 18 1 0 -2.398139 2.088063 1.925702 19 1 0 -2.891536 3.269865 -0.770428 20 6 0 2.137775 0.895168 -0.187645 21 6 0 3.500273 1.132524 -0.101437 22 6 0 4.349958 0.087303 0.224493 23 6 0 3.821715 -1.168052 0.451513 24 6 0 2.456733 -1.411740 0.364303 25 1 0 1.512081 1.725210 -0.453897 26 1 0 5.410820 0.258903 0.294930 27 1 0 4.481100 -1.979868 0.703404 28 1 0 2.079516 -2.394740 0.546256 29 7 0 4.000520 2.371566 -0.347824 30 1 0 3.408417 3.126052 -0.587180 31 1 0 4.970960 2.550292 -0.281679 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7077773 0.2619186 0.1993124 Standard basis: 6-31G(d) (6D, 7F) There are 296 symmetry adapted cartesian basis functions of A symmetry. There are 296 symmetry adapted basis functions of A symmetry. 296 basis functions, 556 primitive gaussians, 296 cartesian basis functions 65 alpha electrons 65 beta electrons nuclear repulsion energy 1294.4253306958 Hartrees. NAtoms= 31 NActive= 31 NUniq= 31 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= 296 RedAO= T EigKep= 3.77D-04 NBF= 296 NBsUse= 296 1.00D-06 EigRej= -1.00D+00 NBFU= 296 Initial guess from the checkpoint file: "gau.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999989 0.000300 0.000977 -0.004517 Ang= 0.53 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -849.959061474 A.U. after 14 cycles NFock= 14 Conv=0.30D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000849693 -0.002523258 -0.002146981 2 6 -0.001452669 -0.001162895 -0.001763860 3 8 0.007278801 0.003405495 0.004364328 4 8 0.023770283 -0.014498590 0.008453687 5 6 -0.016057464 0.011021350 -0.009587792 6 7 0.005331533 0.001467650 0.000308895 7 6 0.025178409 0.005920347 0.003988913 8 8 -0.038275921 -0.018262636 0.000204560 9 7 0.003432965 0.009507777 -0.002958197 10 6 -0.003371643 0.009137602 -0.004451205 11 6 0.004855765 -0.001282600 0.003190105 12 1 -0.001680700 -0.000998848 0.000066669 13 1 -0.000262605 -0.000158111 -0.000617904 14 1 -0.000226099 -0.000066659 -0.000461747 15 1 0.000490940 -0.001088778 0.000473855 16 1 -0.000967891 -0.003355036 0.002669256 17 6 0.000711074 0.001721844 -0.000816841 18 1 0.000392583 0.000160981 -0.000081231 19 1 -0.005702252 0.005563474 -0.002092016 20 6 0.004739053 0.001280103 -0.000623165 21 6 0.002965558 0.006057961 -0.001168238 22 6 -0.006712663 0.009502896 -0.001114021 23 6 0.002537889 -0.002039401 0.000828633 24 6 -0.005551197 0.000452742 0.002298285 25 1 0.001938137 -0.000731876 -0.001494642 26 1 0.000196372 0.000475800 -0.000384818 27 1 -0.000073681 -0.000060908 0.000061224 28 1 -0.001119618 -0.002414976 0.000034216 29 7 -0.001437677 -0.013154137 0.002403127 30 1 0.001744388 -0.002312122 0.000264448 31 1 -0.001821976 -0.001565191 0.000152456 ------------------------------------------------------------------- Cartesian Forces: Max 0.038275921 RMS 0.007152306 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.042364946 RMS 0.005338086 Search for a local minimum. Step number 19 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 13 14 15 16 17 18 19 6 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 -1 1 1 0 1 1 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.02545796 RMS(Int)= 0.00011066 Iteration 2 RMS(Cart)= 0.00022709 RMS(Int)= 0.00000213 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000213 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88132 -0.00321 0.00000 -0.00378 -0.00378 2.87754 R2 2.66077 -0.00937 0.00000 -0.01106 -0.01106 2.64971 R3 2.77518 -0.00522 0.00000 -0.00616 -0.00616 2.76902 R4 2.04106 -0.00172 0.00000 -0.00203 -0.00203 2.03903 R5 2.04743 -0.00033 0.00000 -0.00039 -0.00039 2.04703 R6 2.05336 -0.00029 0.00000 -0.00034 -0.00034 2.05302 R7 2.05071 -0.00041 0.00000 -0.00048 -0.00048 2.05022 R8 1.80442 -0.00820 0.00000 -0.00967 -0.00967 1.79475 R9 2.28837 -0.02846 0.00000 -0.03359 -0.03359 2.25478 R10 2.62214 -0.00186 0.00000 -0.00219 -0.00220 2.61995 R11 2.78667 0.00172 0.00000 0.00203 0.00203 2.78870 R12 2.58572 -0.00927 0.00000 -0.01094 -0.01094 2.57477 R13 1.88926 -0.00108 0.00000 -0.00127 -0.00127 1.88800 R14 2.30848 -0.04236 0.00000 -0.05000 -0.05000 2.25848 R15 2.61706 -0.01726 0.00000 -0.02038 -0.02037 2.59669 R16 2.60624 -0.00384 0.00000 -0.00453 -0.00452 2.60171 R17 2.54658 -0.00864 0.00000 -0.01020 -0.01020 2.53638 R18 2.00680 0.00416 0.00000 0.00491 0.00491 2.01171 R19 2.82502 0.00281 0.00000 0.00332 0.00332 2.82834 R20 2.63214 0.00256 0.00000 0.00302 0.00302 2.63516 R21 2.63047 0.00276 0.00000 0.00326 0.00326 2.63372 R22 2.61860 0.00563 0.00000 0.00665 0.00665 2.62525 R23 2.02770 0.00185 0.00000 0.00218 0.00218 2.02988 R24 2.61895 0.00920 0.00000 0.01086 0.01086 2.62981 R25 2.56765 0.01731 0.00000 0.02043 0.02043 2.58808 R26 2.60926 -0.00263 0.00000 -0.00311 -0.00311 2.60615 R27 2.03515 -0.00038 0.00000 -0.00045 -0.00045 2.03470 R28 2.62540 -0.00197 0.00000 -0.00232 -0.00232 2.62308 R29 2.03291 0.00002 0.00000 0.00002 0.00002 2.03293 R30 2.01917 -0.00250 0.00000 -0.00295 -0.00295 2.01622 R31 1.86799 0.00281 0.00000 0.00332 0.00332 1.87131 R32 1.86889 0.00230 0.00000 0.00272 0.00272 1.87161 A1 1.95714 -0.00056 0.00000 -0.00066 -0.00066 1.95647 A2 1.95131 -0.00036 0.00000 -0.00043 -0.00043 1.95088 A3 1.91996 0.00091 0.00000 0.00108 0.00108 1.92104 A4 1.84742 0.00033 0.00000 0.00040 0.00039 1.84781 A5 1.93612 -0.00024 0.00000 -0.00028 -0.00028 1.93584 A6 1.84799 -0.00010 0.00000 -0.00012 -0.00012 1.84787 A7 1.92527 -0.00079 0.00000 -0.00093 -0.00093 1.92434 A8 1.92435 -0.00049 0.00000 -0.00057 -0.00057 1.92378 A9 1.93015 0.00042 0.00000 0.00050 0.00050 1.93064 A10 1.88422 0.00060 0.00000 0.00071 0.00071 1.88493 A11 1.90690 0.00017 0.00000 0.00020 0.00020 1.90710 A12 1.89201 0.00011 0.00000 0.00013 0.00013 1.89214 A13 1.91165 -0.00147 0.00000 -0.00173 -0.00173 1.90992 A14 2.07199 -0.00701 0.00000 -0.00827 -0.00826 2.06373 A15 2.21888 0.00681 0.00000 0.00803 0.00804 2.22692 A16 1.99226 0.00020 0.00000 0.00024 0.00023 1.99249 A17 2.25972 -0.00238 0.00000 -0.00281 -0.00281 2.25691 A18 2.00962 0.00186 0.00000 0.00219 0.00219 2.01181 A19 2.01325 0.00053 0.00000 0.00062 0.00063 2.01387 A20 2.14091 0.00046 0.00000 0.00054 0.00054 2.14145 A21 1.98031 0.00307 0.00000 0.00362 0.00362 1.98393 A22 2.16178 -0.00351 0.00000 -0.00414 -0.00415 2.15763 A23 2.06369 -0.00331 0.00000 -0.00391 -0.00392 2.05977 A24 2.10404 0.00160 0.00000 0.00189 0.00189 2.10593 A25 2.11309 0.00171 0.00000 0.00202 0.00203 2.11512 A26 2.18820 0.00162 0.00000 0.00191 0.00192 2.19012 A27 1.96914 -0.00028 0.00000 -0.00034 -0.00034 1.96880 A28 2.12563 -0.00132 0.00000 -0.00156 -0.00156 2.12407 A29 2.03204 -0.00422 0.00000 -0.00498 -0.00498 2.02706 A30 2.11291 0.01439 0.00000 0.01698 0.01698 2.12989 A31 2.13817 -0.01017 0.00000 -0.01200 -0.01200 2.12617 A32 2.10496 -0.00909 0.00000 -0.01072 -0.01072 2.09424 A33 2.10993 0.00977 0.00000 0.01153 0.01153 2.12146 A34 2.06828 -0.00069 0.00000 -0.00081 -0.00081 2.06747 A35 2.12698 0.00056 0.00000 0.00066 0.00067 2.12765 A36 2.11148 -0.00113 0.00000 -0.00133 -0.00134 2.11014 A37 2.04462 0.00056 0.00000 0.00066 0.00066 2.04528 A38 2.08091 -0.00336 0.00000 -0.00396 -0.00396 2.07695 A39 2.10241 0.00095 0.00000 0.00112 0.00112 2.10352 A40 2.09980 0.00241 0.00000 0.00284 0.00284 2.10264 A41 2.08266 0.00033 0.00000 0.00039 0.00039 2.08305 A42 2.09341 0.00025 0.00000 0.00030 0.00030 2.09371 A43 2.10711 -0.00058 0.00000 -0.00068 -0.00068 2.10643 A44 2.12355 0.00215 0.00000 0.00253 0.00253 2.12607 A45 2.08300 -0.00117 0.00000 -0.00139 -0.00138 2.08162 A46 2.07664 -0.00097 0.00000 -0.00115 -0.00115 2.07549 A47 2.08398 0.00101 0.00000 0.00119 0.00119 2.08517 A48 2.10765 0.00036 0.00000 0.00042 0.00042 2.10808 A49 2.09155 -0.00137 0.00000 -0.00162 -0.00161 2.08993 A50 2.11695 0.00049 0.00000 0.00058 0.00058 2.11753 A51 2.11057 0.00041 0.00000 0.00048 0.00048 2.11105 A52 2.05559 -0.00090 0.00000 -0.00106 -0.00106 2.05453 D1 -3.12701 0.00005 0.00000 0.00006 0.00006 -3.12695 D2 1.07670 0.00011 0.00000 0.00013 0.00013 1.07683 D3 -1.01555 0.00003 0.00000 0.00003 0.00003 -1.01552 D4 -1.05525 -0.00015 0.00000 -0.00017 -0.00017 -1.05543 D5 -3.13473 -0.00009 0.00000 -0.00010 -0.00010 -3.13483 D6 1.05621 -0.00018 0.00000 -0.00021 -0.00021 1.05600 D7 0.99275 0.00009 0.00000 0.00010 0.00010 0.99285 D8 -1.08672 0.00015 0.00000 0.00017 0.00017 -1.08655 D9 3.10421 0.00006 0.00000 0.00007 0.00007 3.10428 D10 -1.07505 -0.00038 0.00000 -0.00045 -0.00045 -1.07550 D11 3.07605 0.00018 0.00000 0.00021 0.00021 3.07625 D12 1.07933 0.00023 0.00000 0.00027 0.00027 1.07960 D13 1.59475 0.00062 0.00000 0.00073 0.00073 1.59548 D14 -1.47373 0.00051 0.00000 0.00060 0.00060 -1.47313 D15 -2.55262 -0.00007 0.00000 -0.00008 -0.00008 -2.55270 D16 0.66208 -0.00018 0.00000 -0.00021 -0.00021 0.66187 D17 -0.49607 -0.00023 0.00000 -0.00027 -0.00027 -0.49633 D18 2.71864 -0.00034 0.00000 -0.00040 -0.00040 2.71824 D19 3.12001 0.00015 0.00000 0.00018 0.00018 3.12019 D20 0.01772 -0.00002 0.00000 -0.00003 -0.00003 0.01769 D21 -0.03207 0.00018 0.00000 0.00021 0.00021 -0.03186 D22 -3.13436 0.00000 0.00000 0.00000 0.00000 -3.13436 D23 -3.13513 -0.00042 0.00000 -0.00049 -0.00049 -3.13562 D24 -0.00581 0.00007 0.00000 0.00009 0.00009 -0.00573 D25 0.01801 -0.00034 0.00000 -0.00040 -0.00040 0.01760 D26 -3.13587 0.00015 0.00000 0.00017 0.00018 -3.13569 D27 -3.08213 -0.00057 0.00000 -0.00067 -0.00067 -3.08280 D28 0.03930 0.00015 0.00000 0.00017 0.00017 0.03947 D29 0.02009 -0.00036 0.00000 -0.00043 -0.00043 0.01966 D30 3.14152 0.00035 0.00000 0.00041 0.00041 -3.14126 D31 -3.10132 -0.00038 0.00000 -0.00045 -0.00045 -3.10176 D32 -0.03323 -0.00027 0.00000 -0.00032 -0.00032 -0.03355 D33 0.01984 0.00039 0.00000 0.00047 0.00046 0.02030 D34 3.08792 0.00050 0.00000 0.00059 0.00059 3.08851 D35 3.09320 -0.00007 0.00000 -0.00009 -0.00009 3.09311 D36 -0.06993 0.00048 0.00000 0.00057 0.00057 -0.06936 D37 0.02681 0.00002 0.00000 0.00003 0.00003 0.02683 D38 -3.13632 0.00058 0.00000 0.00069 0.00069 -3.13563 D39 -0.01788 0.00032 0.00000 0.00038 0.00038 -0.01749 D40 3.13619 -0.00036 0.00000 -0.00043 -0.00042 3.13577 D41 -3.13612 -0.00030 0.00000 -0.00035 -0.00035 -3.13647 D42 0.01795 -0.00098 0.00000 -0.00116 -0.00116 0.01679 D43 2.87684 -0.00281 0.00000 -0.00332 -0.00332 2.87353 D44 -0.27092 -0.00336 0.00000 -0.00397 -0.00397 -0.27489 D45 -0.27779 -0.00223 0.00000 -0.00264 -0.00264 -0.28042 D46 2.85764 -0.00279 0.00000 -0.00329 -0.00329 2.85435 D47 3.13534 -0.00061 0.00000 -0.00072 -0.00072 3.13462 D48 -0.02227 -0.00106 0.00000 -0.00125 -0.00125 -0.02352 D49 -0.00023 -0.00011 0.00000 -0.00013 -0.00013 -0.00036 D50 3.12534 -0.00056 0.00000 -0.00066 -0.00066 3.12468 D51 -3.13358 0.00072 0.00000 0.00085 0.00085 -3.13273 D52 0.00684 0.00059 0.00000 0.00070 0.00070 0.00754 D53 0.00197 0.00015 0.00000 0.00017 0.00017 0.00214 D54 -3.14080 0.00002 0.00000 0.00002 0.00002 -3.14078 D55 -0.00276 0.00004 0.00000 0.00005 0.00005 -0.00271 D56 3.12616 0.00019 0.00000 0.00023 0.00023 3.12639 D57 -3.12892 0.00049 0.00000 0.00057 0.00058 -3.12834 D58 0.00000 0.00064 0.00000 0.00075 0.00076 0.00076 D59 0.00395 0.00001 0.00000 0.00001 0.00001 0.00396 D60 -3.14128 -0.00010 0.00000 -0.00011 -0.00012 -3.14139 D61 -3.12499 -0.00014 0.00000 -0.00016 -0.00016 -3.12515 D62 0.01297 -0.00024 0.00000 -0.00028 -0.00028 0.01269 D63 0.00586 -0.00008 0.00000 -0.00010 -0.00010 0.00576 D64 3.13353 0.00000 0.00000 0.00001 0.00001 3.13353 D65 3.13464 0.00003 0.00000 0.00003 0.00003 3.13468 D66 -0.02088 0.00012 0.00000 0.00014 0.00014 -0.02074 D67 -0.00226 0.00003 0.00000 0.00003 0.00003 -0.00223 D68 3.14035 -0.00001 0.00000 -0.00001 -0.00001 3.14034 D69 -3.14019 0.00013 0.00000 0.00015 0.00015 -3.14004 D70 0.00243 0.00009 0.00000 0.00011 0.00011 0.00253 D71 -0.00074 -0.00011 0.00000 -0.00013 -0.00013 -0.00087 D72 -3.14117 0.00002 0.00000 0.00002 0.00002 -3.14115 D73 3.13983 -0.00007 0.00000 -0.00008 -0.00008 3.13974 D74 -0.00060 0.00006 0.00000 0.00007 0.00007 -0.00053 Item Value Threshold Converged? Maximum Force 0.042365 0.000450 NO RMS Force 0.005338 0.000300 NO Maximum Displacement 0.096082 0.001800 NO RMS Displacement 0.025470 0.001200 NO Predicted change in Energy=-2.295536D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 6.854566 -5.058375 2.046119 2 6 0 7.014052 -4.862651 3.547769 3 8 0 6.531775 -6.382879 1.718156 4 8 0 2.871770 -1.840986 0.181084 5 6 0 3.664145 -2.629196 0.598859 6 7 0 5.004830 -2.276057 0.596038 7 6 0 6.084347 -2.982014 1.035019 8 8 0 7.193167 -2.536098 1.029185 9 7 0 5.770769 -4.235453 1.502711 10 6 0 4.466933 -4.675748 1.543189 11 6 0 3.397035 -3.982292 1.123762 12 1 0 7.750308 -4.742174 1.534340 13 1 0 7.248113 -3.828265 3.768399 14 1 0 7.827137 -5.478101 3.922468 15 1 0 5.203896 -1.360271 0.249803 16 1 0 4.376405 -5.661943 1.933690 17 6 0 2.012367 -4.545339 1.199612 18 1 0 6.104293 -5.142758 4.068302 19 1 0 7.234072 -6.957774 1.997939 20 6 0 1.825939 -5.913795 1.392256 21 6 0 0.559036 -6.477483 1.476807 22 6 0 -0.555598 -5.651253 1.369187 23 6 0 -0.377342 -4.297277 1.177019 24 6 0 0.886850 -3.730728 1.089891 25 1 0 2.665393 -6.579848 1.466556 26 1 0 -1.544773 -6.071752 1.432689 27 1 0 -1.239920 -3.659955 1.092840 28 1 0 0.986440 -2.678902 0.941240 29 7 0 0.408599 -7.827857 1.648647 30 1 0 1.192821 -8.428171 1.720889 31 1 0 -0.491429 -8.235606 1.716534 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522727 0.000000 3 O 1.402164 2.427173 0.000000 4 O 5.449092 6.133802 6.032165 0.000000 5 C 4.263128 4.990618 4.854510 1.193176 0.000000 6 N 3.642191 4.409100 4.522908 2.216172 1.386417 7 C 2.434509 3.273387 3.497535 3.514513 2.484370 8 O 2.740564 3.433395 3.963565 4.458355 3.556381 9 N 1.465302 2.474144 2.288447 3.985519 2.799085 10 C 2.469845 3.246705 2.684862 3.526435 2.392614 11 C 3.736739 4.442258 3.992833 2.397861 1.475717 12 H 1.079007 2.147204 2.051957 5.835094 4.694308 13 H 2.152742 1.083244 3.353012 5.997539 4.932400 14 H 2.154704 1.086409 2.712117 7.195986 6.040955 15 H 4.430286 5.140030 5.398696 2.382146 2.025547 16 H 2.553080 3.193947 2.282942 4.464893 3.389196 17 C 4.942335 5.534563 4.906169 3.014880 2.600170 18 H 2.158531 1.084931 2.691436 6.038325 4.930452 19 H 1.937540 2.615324 0.949739 6.965067 5.782594 20 C 5.142604 5.715563 4.740374 4.375897 3.846697 21 C 6.478555 6.968773 5.978362 5.340856 5.022132 22 C 7.464601 7.916294 7.133576 5.260853 5.247139 23 C 7.323598 7.782853 7.237296 4.193087 4.410258 24 C 6.187944 6.698135 6.268477 2.887379 3.027846 25 H 4.494435 5.117719 3.879563 4.914452 4.166300 26 H 8.482460 8.898819 8.087578 6.242736 6.299150 27 H 8.269524 8.694896 8.258607 4.587586 5.035508 28 H 6.427872 6.920611 6.713701 2.198729 2.699963 29 N 7.026984 7.485394 6.291746 6.638040 6.223079 30 H 6.596716 7.066623 5.717312 6.969998 6.402696 31 H 8.010434 8.429857 7.263469 7.386466 7.067520 6 7 8 9 10 6 N 0.000000 7 C 1.362511 0.000000 8 O 2.245898 1.195139 0.000000 9 N 2.290841 1.374109 2.266109 0.000000 10 C 2.635326 2.396456 3.503520 1.376767 0.000000 11 C 2.403068 2.868811 4.063378 2.417086 1.342192 12 H 3.807860 2.474451 2.330742 2.043610 3.284059 13 H 4.183962 3.088989 3.029193 2.735267 3.661249 14 H 5.411436 4.195847 4.174733 3.409992 4.194724 15 H 0.999084 2.005445 2.438689 3.187129 3.634328 16 H 3.694382 3.302529 4.303857 2.040801 1.064551 17 C 3.803785 4.364872 5.559388 3.783317 2.481924 18 H 4.635020 3.724248 4.149284 2.741660 3.045529 19 H 5.371529 4.249206 4.526740 3.130102 3.615453 20 C 4.896167 5.182374 6.351992 4.288441 2.920684 21 C 6.180034 6.553056 7.729591 5.673582 4.303756 22 C 6.550425 7.164173 8.358418 6.484230 5.119346 23 C 5.778464 6.595719 7.774073 6.157042 4.872814 24 C 4.395192 5.251434 6.418758 4.927254 3.730353 25 H 4.975278 4.981956 6.086375 3.891126 2.622407 26 H 7.616074 8.240637 9.434790 7.542815 6.172653 27 H 6.415520 7.355803 8.507883 7.046202 5.814020 28 H 4.053259 5.107771 6.208992 5.062401 4.057532 29 N 7.283942 7.488181 8.626518 6.455969 5.139746 30 H 7.324290 7.352420 8.437958 6.211610 4.983179 31 H 8.184168 8.444260 9.592177 7.433847 6.106390 11 12 13 14 15 11 C 0.000000 12 H 4.438128 0.000000 13 H 4.674252 2.465450 0.000000 14 H 5.449404 2.500129 1.755268 0.000000 15 H 3.302051 4.423971 4.759236 6.109533 0.000000 16 H 2.106271 3.519756 3.869785 3.987052 4.693037 17 C 1.496691 5.751066 5.875875 6.488108 4.607890 18 H 4.164882 3.048081 1.768094 1.761225 5.449666 19 H 4.933612 2.321703 3.595629 2.498993 6.205613 20 C 2.504224 6.040781 6.276580 6.527341 5.783630 21 C 3.795373 7.397906 7.550728 7.733389 7.018983 22 C 4.297554 8.357140 8.365250 8.764671 7.268928 23 C 3.787872 8.147657 8.067390 8.731856 6.374632 24 C 2.522986 6.951807 6.902867 7.697037 4.996167 25 H 2.720314 5.407218 5.819881 5.821422 5.930301 26 H 5.374267 9.390242 9.370358 9.715148 8.315155 27 H 4.648249 9.065888 8.901329 9.670779 6.893622 28 H 2.746472 7.096391 6.965802 7.969841 4.472561 29 N 4.898431 7.964622 8.201770 8.107176 8.171982 30 H 4.998096 7.524761 7.875151 7.587095 8.258815 31 H 5.793290 8.953407 9.139765 9.037063 9.047555 16 17 18 19 20 16 H 0.000000 17 C 2.715576 0.000000 18 H 2.794945 5.032907 0.000000 19 H 3.138402 5.807183 2.976086 0.000000 20 C 2.619439 1.394467 5.104903 5.541178 0.000000 21 C 3.930159 2.433554 6.264760 6.712553 1.389221 22 C 4.964215 2.801114 7.204022 7.923464 2.396076 23 C 5.003296 2.402655 7.147443 8.104676 2.741150 24 C 4.076590 1.393707 6.171424 7.178134 2.395641 25 H 1.997080 2.153353 4.545366 4.614979 1.074165 26 H 5.956450 3.877822 8.143568 8.841531 3.374653 27 H 6.021470 3.372340 8.061610 9.138017 3.816928 28 H 4.623348 2.145429 6.483943 7.645800 3.372344 29 N 4.529450 3.680846 6.745770 6.889567 2.395458 30 H 4.222856 4.002470 6.358211 6.223789 2.613604 31 H 5.510599 4.489351 7.655068 7.835522 3.296385 21 22 23 24 25 21 C 0.000000 22 C 1.391635 0.000000 23 C 2.391647 1.379114 0.000000 24 C 2.793176 2.418074 1.388074 0.000000 25 H 2.108867 3.353588 3.814734 3.379730 0.000000 26 H 2.143030 1.076717 2.139398 3.392742 4.240849 27 H 3.364839 2.123660 1.075782 2.127950 4.890492 28 H 3.859886 3.375779 2.129467 1.066935 4.279277 29 N 1.369551 2.396952 3.647620 4.162620 2.585304 30 H 2.065537 3.300294 4.452583 4.749500 2.376857 31 H 2.062024 2.608381 3.976749 4.752501 3.573450 26 27 28 29 30 26 H 0.000000 27 H 2.454627 0.000000 28 H 4.261454 2.437648 0.000000 29 N 2.635566 4.516408 5.229346 0.000000 30 H 3.623561 5.389672 5.805561 0.990252 0.000000 31 H 2.423297 4.678228 5.801908 0.990413 1.695228 31 31 H 0.000000 Stoichiometry C12H13N3O3 Framework group C1[X(C12H13N3O3)] Deg. of freedom 87 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 -2.981894 1.475461 -0.047048 2 6 0 -3.278578 1.858872 1.396445 3 8 0 -2.300105 2.490689 -0.733007 4 8 0 0.110892 -3.009355 -0.164127 5 6 0 -0.467981 -1.966185 -0.144905 6 7 0 -1.851569 -1.981952 -0.232014 7 6 0 -2.729854 -0.940550 -0.208921 8 8 0 -3.914742 -1.094616 -0.234630 9 7 0 -2.124157 0.290298 -0.129426 10 6 0 -0.755207 0.406838 -0.040665 11 6 0 0.115949 -0.614173 -0.050929 12 1 0 -3.896579 1.213779 -0.556095 13 1 0 -3.791524 1.049495 1.901631 14 1 0 -3.920572 2.734731 1.428036 15 1 0 -2.264919 -2.889675 -0.289885 16 1 0 -0.430320 1.418795 0.019834 17 6 0 1.593084 -0.392183 0.043281 18 1 0 -2.360509 2.087614 1.927390 19 1 0 -2.840474 3.271227 -0.760692 20 6 0 2.123652 0.876078 -0.190278 21 6 0 3.487104 1.128580 -0.105562 22 6 0 4.347138 0.085684 0.225131 23 6 0 3.828244 -1.171118 0.455676 24 6 0 2.466798 -1.427740 0.369873 25 1 0 1.487968 1.698946 -0.459765 26 1 0 5.406647 0.264128 0.295252 27 1 0 4.494400 -1.976612 0.710083 28 1 0 2.101082 -2.412734 0.555316 29 7 0 3.979508 2.381356 -0.358067 30 1 0 3.379666 3.131159 -0.600110 31 1 0 4.949586 2.570102 -0.292923 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7060731 0.2638743 0.2003325 Standard basis: 6-31G(d) (6D, 7F) There are 296 symmetry adapted cartesian basis functions of A symmetry. There are 296 symmetry adapted basis functions of A symmetry. 296 basis functions, 556 primitive gaussians, 296 cartesian basis functions 65 alpha electrons 65 beta electrons nuclear repulsion energy 1297.2228044571 Hartrees. NAtoms= 31 NActive= 31 NUniq= 31 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= 296 RedAO= T EigKep= 3.80D-04 NBF= 296 NBsUse= 296 1.00D-06 EigRej= -1.00D+00 NBFU= 296 Initial guess from the checkpoint file: "gau.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999997 -0.000025 -0.000446 0.002389 Ang= -0.28 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -849.961783036 A.U. after 12 cycles NFock= 12 Conv=0.53D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000856773 -0.000860086 -0.001530239 2 6 -0.000849746 -0.000768306 -0.000864583 3 8 0.002976090 0.002158396 0.001985936 4 8 -0.002903900 0.003267974 -0.001414544 5 6 0.000861144 -0.004827803 -0.001009569 6 7 0.001809165 0.002140085 -0.000657647 7 6 -0.005091240 -0.003489736 0.002751574 8 8 0.005706927 0.001091647 -0.000564697 9 7 0.000357000 0.000191694 0.000272553 10 6 -0.000339537 0.002777637 -0.001197746 11 6 0.001051304 -0.000129834 0.002450599 12 1 -0.000835602 -0.000774587 -0.000008350 13 1 -0.000167578 -0.000053150 -0.000288727 14 1 -0.000070861 -0.000068167 -0.000184599 15 1 0.000049720 -0.000689295 0.000277643 16 1 -0.000393886 -0.000942450 0.001984659 17 6 -0.000073396 0.001499012 -0.001178301 18 1 0.000221186 0.000110397 -0.000019762 19 1 -0.001767178 0.001730534 -0.000643962 20 6 0.001054929 -0.000610744 -0.000549312 21 6 0.001347090 0.002124393 -0.000633905 22 6 -0.002743843 0.003531823 -0.000259174 23 6 0.001625211 -0.000916193 0.000599975 24 6 -0.001166334 -0.001055262 0.001948181 25 1 0.000408029 -0.000314631 -0.001745574 26 1 0.000172343 0.000281029 -0.000342116 27 1 -0.000110283 -0.000063563 0.000042536 28 1 0.000069967 0.000146545 -0.000524415 29 7 -0.000329805 -0.004205623 0.001236191 30 1 0.000589300 -0.000739494 0.000054039 31 1 -0.000599444 -0.000542241 0.000013336 ------------------------------------------------------------------- Cartesian Forces: Max 0.005706927 RMS 0.001655360 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005704803 RMS 0.001167479 Search for a local minimum. Step number 20 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 13 14 15 16 17 18 19 20 6 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 1 1 0 1 1 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.03581057 RMS(Int)= 0.00022304 Iteration 2 RMS(Cart)= 0.00046210 RMS(Int)= 0.00000849 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000849 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87754 -0.00153 0.00000 -0.01341 -0.01341 2.86413 R2 2.64971 -0.00427 0.00000 -0.03739 -0.03739 2.61232 R3 2.76902 -0.00240 0.00000 -0.02107 -0.02107 2.74795 R4 2.03903 -0.00092 0.00000 -0.00803 -0.00803 2.03099 R5 2.04703 -0.00015 0.00000 -0.00128 -0.00128 2.04576 R6 2.05302 -0.00008 0.00000 -0.00068 -0.00068 2.05233 R7 2.05022 -0.00022 0.00000 -0.00196 -0.00196 2.04826 R8 1.79475 -0.00254 0.00000 -0.02230 -0.02230 1.77245 R9 2.25478 0.00458 0.00000 0.04016 0.04016 2.29494 R10 2.61995 0.00275 0.00000 0.02412 0.02411 2.64406 R11 2.78870 0.00045 0.00000 0.00394 0.00393 2.79263 R12 2.57477 0.00093 0.00000 0.00818 0.00818 2.58295 R13 1.88800 -0.00072 0.00000 -0.00629 -0.00629 1.88170 R14 2.25848 0.00570 0.00000 0.05000 0.05000 2.30848 R15 2.59669 -0.00242 0.00000 -0.02121 -0.02121 2.57548 R16 2.60171 -0.00115 0.00000 -0.01007 -0.01006 2.59165 R17 2.53638 -0.00186 0.00000 -0.01628 -0.01628 2.52010 R18 2.01171 0.00163 0.00000 0.01433 0.01433 2.02604 R19 2.82834 0.00003 0.00000 0.00028 0.00028 2.82862 R20 2.63516 0.00146 0.00000 0.01277 0.01277 2.64793 R21 2.63372 -0.00055 0.00000 -0.00482 -0.00483 2.62890 R22 2.62525 0.00150 0.00000 0.01314 0.01315 2.63840 R23 2.02988 0.00039 0.00000 0.00345 0.00345 2.03332 R24 2.62981 0.00331 0.00000 0.02897 0.02898 2.65879 R25 2.58808 0.00561 0.00000 0.04918 0.04918 2.63726 R26 2.60615 -0.00129 0.00000 -0.01127 -0.01128 2.59487 R27 2.03470 -0.00029 0.00000 -0.00253 -0.00253 2.03217 R28 2.62308 -0.00119 0.00000 -0.01047 -0.01048 2.61260 R29 2.03293 0.00005 0.00000 0.00042 0.00042 2.03335 R30 2.01622 0.00022 0.00000 0.00196 0.00196 2.01818 R31 1.87131 0.00092 0.00000 0.00805 0.00805 1.87936 R32 1.87161 0.00077 0.00000 0.00674 0.00674 1.87835 A1 1.95647 -0.00062 0.00000 -0.00545 -0.00545 1.95103 A2 1.95088 -0.00043 0.00000 -0.00379 -0.00379 1.94709 A3 1.92104 0.00066 0.00000 0.00580 0.00580 1.92684 A4 1.84781 0.00070 0.00000 0.00611 0.00610 1.85392 A5 1.93584 -0.00026 0.00000 -0.00229 -0.00229 1.93355 A6 1.84787 -0.00003 0.00000 -0.00022 -0.00022 1.84765 A7 1.92434 -0.00039 0.00000 -0.00343 -0.00343 1.92091 A8 1.92378 -0.00021 0.00000 -0.00186 -0.00186 1.92192 A9 1.93064 0.00025 0.00000 0.00217 0.00218 1.93282 A10 1.88493 0.00029 0.00000 0.00258 0.00258 1.88750 A11 1.90710 0.00004 0.00000 0.00039 0.00039 1.90749 A12 1.89214 0.00003 0.00000 0.00023 0.00023 1.89237 A13 1.90992 -0.00044 0.00000 -0.00385 -0.00385 1.90606 A14 2.06373 0.00008 0.00000 0.00068 0.00069 2.06442 A15 2.22692 0.00058 0.00000 0.00510 0.00511 2.23203 A16 1.99249 -0.00066 0.00000 -0.00577 -0.00579 1.98670 A17 2.25691 -0.00085 0.00000 -0.00743 -0.00745 2.24946 A18 2.01181 0.00062 0.00000 0.00539 0.00540 2.01721 A19 2.01387 0.00024 0.00000 0.00207 0.00207 2.01595 A20 2.14145 0.00099 0.00000 0.00868 0.00867 2.15013 A21 1.98393 -0.00013 0.00000 -0.00116 -0.00116 1.98277 A22 2.15763 -0.00085 0.00000 -0.00742 -0.00743 2.15020 A23 2.05977 -0.00125 0.00000 -0.01098 -0.01099 2.04879 A24 2.10593 0.00031 0.00000 0.00268 0.00267 2.10860 A25 2.11512 0.00095 0.00000 0.00830 0.00832 2.12344 A26 2.19012 0.00071 0.00000 0.00620 0.00622 2.19634 A27 1.96880 -0.00026 0.00000 -0.00224 -0.00226 1.96655 A28 2.12407 -0.00044 0.00000 -0.00386 -0.00388 2.12019 A29 2.02706 -0.00002 0.00000 -0.00016 -0.00016 2.02690 A30 2.12989 0.00180 0.00000 0.01581 0.01580 2.14569 A31 2.12617 -0.00178 0.00000 -0.01562 -0.01563 2.11055 A32 2.09424 -0.00097 0.00000 -0.00847 -0.00847 2.08577 A33 2.12146 0.00091 0.00000 0.00799 0.00799 2.12945 A34 2.06747 0.00005 0.00000 0.00047 0.00047 2.06794 A35 2.12765 -0.00019 0.00000 -0.00168 -0.00167 2.12598 A36 2.11014 -0.00012 0.00000 -0.00104 -0.00105 2.10909 A37 2.04528 0.00030 0.00000 0.00267 0.00266 2.04794 A38 2.07695 -0.00114 0.00000 -0.01001 -0.01000 2.06696 A39 2.10352 0.00020 0.00000 0.00179 0.00178 2.10531 A40 2.10264 0.00094 0.00000 0.00823 0.00822 2.11086 A41 2.08305 -0.00005 0.00000 -0.00041 -0.00041 2.08264 A42 2.09371 0.00026 0.00000 0.00226 0.00226 2.09596 A43 2.10643 -0.00021 0.00000 -0.00185 -0.00185 2.10457 A44 2.12607 0.00089 0.00000 0.00782 0.00781 2.13388 A45 2.08162 -0.00057 0.00000 -0.00499 -0.00498 2.07663 A46 2.07549 -0.00032 0.00000 -0.00283 -0.00282 2.07267 A47 2.08517 0.00043 0.00000 0.00381 0.00379 2.08896 A48 2.10808 -0.00027 0.00000 -0.00236 -0.00235 2.10573 A49 2.08993 -0.00017 0.00000 -0.00145 -0.00144 2.08849 A50 2.11753 0.00013 0.00000 0.00116 0.00116 2.11869 A51 2.11105 0.00016 0.00000 0.00140 0.00140 2.11245 A52 2.05453 -0.00029 0.00000 -0.00255 -0.00255 2.05198 D1 -3.12695 -0.00014 0.00000 -0.00123 -0.00124 -3.12818 D2 1.07683 -0.00013 0.00000 -0.00110 -0.00111 1.07572 D3 -1.01552 -0.00018 0.00000 -0.00158 -0.00159 -1.01711 D4 -1.05543 0.00003 0.00000 0.00028 0.00029 -1.05514 D5 -3.13483 0.00005 0.00000 0.00041 0.00041 -3.13442 D6 1.05600 -0.00001 0.00000 -0.00007 -0.00007 1.05593 D7 0.99285 0.00016 0.00000 0.00137 0.00137 0.99422 D8 -1.08655 0.00017 0.00000 0.00149 0.00149 -1.08506 D9 3.10428 0.00012 0.00000 0.00101 0.00101 3.10529 D10 -1.07550 -0.00021 0.00000 -0.00181 -0.00182 -1.07732 D11 3.07625 0.00023 0.00000 0.00206 0.00206 3.07831 D12 1.07960 0.00001 0.00000 0.00008 0.00008 1.07968 D13 1.59548 0.00042 0.00000 0.00364 0.00364 1.59912 D14 -1.47313 0.00037 0.00000 0.00320 0.00321 -1.46992 D15 -2.55270 -0.00015 0.00000 -0.00130 -0.00131 -2.55401 D16 0.66187 -0.00020 0.00000 -0.00173 -0.00174 0.66013 D17 -0.49633 -0.00013 0.00000 -0.00114 -0.00114 -0.49747 D18 2.71824 -0.00018 0.00000 -0.00157 -0.00157 2.71667 D19 3.12019 -0.00005 0.00000 -0.00048 -0.00047 3.11972 D20 0.01769 -0.00018 0.00000 -0.00155 -0.00155 0.01614 D21 -0.03186 0.00011 0.00000 0.00093 0.00093 -0.03093 D22 -3.13436 -0.00002 0.00000 -0.00014 -0.00016 -3.13452 D23 -3.13562 0.00000 0.00000 0.00003 0.00002 -3.13560 D24 -0.00573 0.00023 0.00000 0.00206 0.00208 -0.00365 D25 0.01760 -0.00017 0.00000 -0.00150 -0.00149 0.01611 D26 -3.13569 0.00006 0.00000 0.00053 0.00056 -3.13513 D27 -3.08280 -0.00053 0.00000 -0.00461 -0.00464 -3.08744 D28 0.03947 0.00007 0.00000 0.00063 0.00063 0.04010 D29 0.01966 -0.00040 0.00000 -0.00347 -0.00349 0.01616 D30 -3.14126 0.00020 0.00000 0.00177 0.00177 -3.13948 D31 -3.10176 -0.00022 0.00000 -0.00189 -0.00188 -3.10365 D32 -0.03355 -0.00019 0.00000 -0.00171 -0.00171 -0.03526 D33 0.02030 0.00041 0.00000 0.00361 0.00359 0.02389 D34 3.08851 0.00043 0.00000 0.00379 0.00376 3.09227 D35 3.09311 0.00007 0.00000 0.00063 0.00063 3.09374 D36 -0.06936 0.00066 0.00000 0.00576 0.00577 -0.06359 D37 0.02683 0.00011 0.00000 0.00101 0.00101 0.02784 D38 -3.13563 0.00070 0.00000 0.00613 0.00615 -3.12949 D39 -0.01749 0.00009 0.00000 0.00080 0.00081 -0.01669 D40 3.13577 -0.00017 0.00000 -0.00146 -0.00143 3.13434 D41 -3.13647 -0.00055 0.00000 -0.00479 -0.00479 -3.14126 D42 0.01679 -0.00080 0.00000 -0.00705 -0.00703 0.00977 D43 2.87353 -0.00253 0.00000 -0.02219 -0.02219 2.85134 D44 -0.27489 -0.00271 0.00000 -0.02371 -0.02371 -0.29860 D45 -0.28042 -0.00227 0.00000 -0.01992 -0.01992 -0.30034 D46 2.85435 -0.00245 0.00000 -0.02145 -0.02145 2.83290 D47 3.13462 -0.00051 0.00000 -0.00448 -0.00447 3.13015 D48 -0.02352 -0.00099 0.00000 -0.00870 -0.00869 -0.03221 D49 -0.00036 -0.00035 0.00000 -0.00303 -0.00303 -0.00339 D50 3.12468 -0.00083 0.00000 -0.00726 -0.00725 3.11743 D51 -3.13273 0.00053 0.00000 0.00465 0.00466 -3.12807 D52 0.00754 0.00046 0.00000 0.00405 0.00406 0.01159 D53 0.00214 0.00035 0.00000 0.00311 0.00311 0.00526 D54 -3.14078 0.00029 0.00000 0.00251 0.00251 -3.13827 D55 -0.00271 0.00013 0.00000 0.00116 0.00116 -0.00155 D56 3.12639 0.00023 0.00000 0.00202 0.00202 3.12840 D57 -3.12834 0.00060 0.00000 0.00527 0.00528 -3.12306 D58 0.00076 0.00070 0.00000 0.00613 0.00613 0.00689 D59 0.00396 0.00008 0.00000 0.00066 0.00066 0.00461 D60 -3.14139 -0.00012 0.00000 -0.00104 -0.00105 3.14075 D61 -3.12515 -0.00002 0.00000 -0.00015 -0.00015 -3.12530 D62 0.01269 -0.00021 0.00000 -0.00185 -0.00185 0.01083 D63 0.00576 -0.00007 0.00000 -0.00064 -0.00064 0.00512 D64 3.13353 0.00001 0.00000 0.00010 0.00010 3.13363 D65 3.13468 0.00001 0.00000 0.00010 0.00010 3.13478 D66 -0.02074 0.00010 0.00000 0.00084 0.00085 -0.01989 D67 -0.00223 -0.00006 0.00000 -0.00056 -0.00057 -0.00280 D68 3.14034 -0.00013 0.00000 -0.00112 -0.00112 3.13922 D69 -3.14004 0.00013 0.00000 0.00114 0.00113 -3.13891 D70 0.00253 0.00007 0.00000 0.00058 0.00058 0.00311 D71 -0.00087 -0.00016 0.00000 -0.00138 -0.00138 -0.00225 D72 -3.14115 -0.00009 0.00000 -0.00079 -0.00078 3.14125 D73 3.13974 -0.00009 0.00000 -0.00082 -0.00082 3.13892 D74 -0.00053 -0.00003 0.00000 -0.00023 -0.00023 -0.00076 Item Value Threshold Converged? Maximum Force 0.005705 0.000450 NO RMS Force 0.001167 0.000300 NO Maximum Displacement 0.104969 0.001800 NO RMS Displacement 0.036028 0.001200 NO Predicted change in Energy=-4.312767D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 6.821716 -5.063227 2.046053 2 6 0 6.971157 -4.861643 3.540767 3 8 0 6.493252 -6.369452 1.734827 4 8 0 2.886731 -1.797502 0.144346 5 6 0 3.679691 -2.608821 0.577724 6 7 0 5.037894 -2.272709 0.579572 7 6 0 6.101655 -3.001900 1.032275 8 8 0 7.248715 -2.581716 1.032957 9 7 0 5.758597 -4.235615 1.498880 10 6 0 4.453013 -4.653874 1.535904 11 6 0 3.397590 -3.957252 1.112544 12 1 0 7.719129 -4.763772 1.536078 13 1 0 7.214637 -3.828507 3.753610 14 1 0 7.774692 -5.484216 3.923168 15 1 0 5.256956 -1.366388 0.230117 16 1 0 4.346670 -5.641418 1.939531 17 6 0 2.015866 -4.526663 1.197037 18 1 0 6.056181 -5.127658 4.057374 19 1 0 7.182285 -6.937607 2.021468 20 6 0 1.847717 -5.906064 1.377064 21 6 0 0.581714 -6.486420 1.475763 22 6 0 -0.546762 -5.650285 1.392204 23 6 0 -0.371690 -4.300311 1.212063 24 6 0 0.881715 -3.725556 1.111968 25 1 0 2.697939 -6.563719 1.425673 26 1 0 -1.534616 -6.069112 1.464113 27 1 0 -1.238597 -3.666293 1.146700 28 1 0 0.969677 -2.670476 0.971829 29 7 0 0.442560 -7.865389 1.639207 30 1 0 1.235455 -8.463260 1.693309 31 1 0 -0.455539 -8.284175 1.716873 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515631 0.000000 3 O 1.382380 2.400687 0.000000 4 O 5.455781 6.132468 6.036501 0.000000 5 C 4.248814 4.968760 4.837082 1.214430 0.000000 6 N 3.622095 4.382780 4.498442 2.245606 1.399175 7 C 2.407344 3.241483 3.462273 3.546086 2.495404 8 O 2.714146 3.400619 3.925594 4.520124 3.598042 9 N 1.454153 2.455914 2.269063 4.003344 2.795861 10 C 2.457351 3.225475 2.673079 3.542391 2.387128 11 C 3.717426 4.414133 3.973546 2.421344 1.477797 12 H 1.074755 2.141919 2.029897 5.838471 4.677534 13 H 2.143518 1.082568 3.324497 5.990203 4.906092 14 H 2.146848 1.086047 2.685995 7.194687 6.019048 15 H 4.405986 5.110352 5.368727 2.410639 2.037703 16 H 2.543915 3.171740 2.275906 4.486625 3.390580 17 C 4.909676 5.491829 4.871558 3.052030 2.613423 18 H 2.153046 1.083895 2.669702 6.037146 4.909197 19 H 1.908905 2.581177 0.937940 6.956727 5.752474 20 C 5.089065 5.658804 4.682277 4.413550 3.855760 21 C 6.425599 6.908626 5.918367 5.391821 5.043779 22 C 7.420689 7.858587 7.084941 5.309423 5.270369 23 C 7.281666 7.723688 7.189023 4.245160 4.435901 24 C 6.159991 6.653650 6.234379 2.945128 3.059605 25 H 4.431916 5.062714 3.812835 4.939056 4.162220 26 H 8.436750 8.838476 8.038044 6.287826 6.320467 27 H 8.229757 8.634841 8.211848 4.638473 5.062760 28 H 6.412922 6.886102 6.691372 2.263163 2.739214 29 N 6.979345 7.433774 6.233605 6.710279 6.263966 30 H 6.549119 7.020187 5.659521 7.039768 6.441528 31 H 7.965004 8.378313 7.207786 7.464619 7.113890 6 7 8 9 10 6 N 0.000000 7 C 1.366838 0.000000 8 O 2.277887 1.221598 0.000000 9 N 2.284193 1.362888 2.274405 0.000000 10 C 2.631844 2.387610 3.516069 1.371444 0.000000 11 C 2.410881 2.868992 4.090184 2.408546 1.333579 12 H 3.782766 2.444225 2.288185 2.030769 3.267964 13 H 4.151293 3.054124 2.992925 2.714700 3.636759 14 H 5.383631 4.161516 4.129707 3.391286 4.173973 15 H 0.995753 2.007952 2.467525 3.177084 3.627529 16 H 3.698038 3.296990 4.313411 2.040586 1.072132 17 C 3.820239 4.364141 5.585020 3.766146 2.463879 18 H 4.613323 3.697586 4.129292 2.725838 3.025298 19 H 5.332799 4.199531 4.467142 3.098508 3.591676 20 C 4.900458 5.162270 6.351415 4.254435 2.894957 21 C 6.198069 6.542806 7.738972 5.645066 4.283550 22 C 6.576989 7.165539 8.385383 6.462989 5.100122 23 C 5.811611 6.604725 7.813848 6.137334 4.848468 24 C 4.434866 5.270465 6.469413 4.918723 3.714252 25 H 4.960247 4.942328 6.059714 3.846174 2.596140 26 H 7.641530 8.240565 9.460166 7.520231 6.153028 27 H 6.454306 7.371148 8.557086 7.029145 5.789752 28 H 4.106394 5.143023 6.279962 5.065687 4.047922 29 N 7.315599 7.486471 8.637620 6.438571 5.138894 30 H 7.349958 7.344612 8.437294 6.194320 4.988876 31 H 8.222468 8.447952 9.609438 7.419827 6.107840 11 12 13 14 15 11 C 0.000000 12 H 4.416510 0.000000 13 H 4.643453 2.459000 0.000000 14 H 5.421278 2.494058 1.756070 0.000000 15 H 3.308852 4.394320 4.723299 6.077346 0.000000 16 H 2.102636 3.508064 3.847436 3.963693 4.693251 17 C 1.496839 5.718250 5.835298 6.443041 4.628924 18 H 4.136421 3.042161 1.766943 1.760235 5.425294 19 H 4.902303 2.291149 3.559194 2.465716 6.160707 20 C 2.503985 5.983611 6.226399 6.464490 5.791982 21 C 3.802337 7.342605 7.499917 7.663755 7.044448 22 C 4.301451 8.314540 8.314712 8.699423 7.306529 23 C 3.786167 8.110557 8.014638 8.666906 6.422910 24 C 2.526521 6.928780 6.862563 7.649109 5.048373 25 H 2.716842 5.335199 5.770722 5.759881 5.915249 26 H 5.376821 9.345635 9.317271 9.646361 8.352473 27 H 4.645434 9.033103 8.847568 9.604843 6.951396 28 H 2.751427 7.089102 6.933892 7.933206 4.542196 29 N 4.927789 7.910696 8.162606 8.040312 8.209809 30 H 5.031523 7.466523 7.840688 7.523869 8.287279 31 H 5.825296 8.902310 9.101256 8.969069 9.093889 16 17 18 19 20 16 H 0.000000 17 C 2.688239 0.000000 18 H 2.769771 4.986669 0.000000 19 H 3.118899 5.760575 2.947701 0.000000 20 C 2.575107 1.401225 5.049866 5.471467 0.000000 21 C 3.886387 2.444407 6.203284 6.638441 1.396180 22 C 4.923955 2.804939 7.139687 7.860747 2.408150 23 C 4.958901 2.398308 7.077981 8.041953 2.744346 24 C 4.044911 1.391153 6.116895 7.130333 2.399593 25 H 1.957806 2.160347 4.501767 4.539177 1.075988 26 H 5.915951 3.880258 8.076604 8.777773 3.387380 27 H 5.977033 3.366645 7.988829 9.076232 3.820337 28 H 4.600764 2.142582 6.436679 7.609641 3.377010 29 N 4.503145 3.717243 6.697420 6.814014 2.425313 30 H 4.207503 4.043776 6.320952 6.148178 2.648421 31 H 5.485886 4.527358 7.605526 7.761596 3.328043 21 22 23 24 25 21 C 0.000000 22 C 1.406969 0.000000 23 C 2.399497 1.373146 0.000000 24 C 2.800842 2.413226 1.382529 0.000000 25 H 2.118229 3.370989 3.819852 3.384117 0.000000 26 H 2.157113 1.075380 2.131802 3.384511 4.261530 27 H 3.372674 2.115451 1.076002 2.121425 4.895837 28 H 3.868577 3.369802 2.124463 1.067975 4.283714 29 N 1.395577 2.438536 3.681744 4.196315 2.612790 30 H 2.093466 3.343620 4.488280 4.786327 2.412207 31 H 2.089486 2.655392 4.016595 4.789067 3.604051 26 27 28 29 30 26 H 0.000000 27 H 2.441703 0.000000 28 H 4.250242 2.428726 0.000000 29 N 2.677032 4.549864 5.264064 0.000000 30 H 3.668484 5.424999 5.843588 0.994514 0.000000 31 H 2.476853 4.718380 5.839516 0.993980 1.700613 31 31 H 0.000000 Stoichiometry C12H13N3O3 Framework group C1[X(C12H13N3O3)] Deg. of freedom 87 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 -2.935351 1.491737 -0.038277 2 6 0 -3.218392 1.868760 1.402167 3 8 0 -2.248962 2.489759 -0.704457 4 8 0 0.072085 -3.058044 -0.181037 5 6 0 -0.495399 -1.984672 -0.155059 6 7 0 -1.891724 -1.970692 -0.243226 7 6 0 -2.742772 -0.901580 -0.212210 8 8 0 -3.958818 -1.013670 -0.243305 9 7 0 -2.106150 0.300379 -0.125779 10 6 0 -0.740407 0.386843 -0.035611 11 6 0 0.109762 -0.640489 -0.050979 12 1 0 -3.849815 1.251351 -0.549224 13 1 0 -3.743707 1.063875 1.900321 14 1 0 -3.844153 2.755596 1.440132 15 1 0 -2.327347 -2.863745 -0.308134 16 1 0 -0.394246 1.398946 0.037098 17 6 0 1.586836 -0.418157 0.045707 18 1 0 -2.296461 2.077046 1.932722 19 1 0 -2.773940 3.266828 -0.721590 20 6 0 2.111006 0.856221 -0.208530 21 6 0 3.479011 1.120562 -0.119055 22 6 0 4.342380 0.068945 0.239075 23 6 0 3.819515 -1.177174 0.482653 24 6 0 2.465211 -1.439877 0.391903 25 1 0 1.468822 1.668603 -0.500737 26 1 0 5.400921 0.242572 0.315147 27 1 0 4.485076 -1.977916 0.753984 28 1 0 2.103492 -2.425003 0.590036 29 7 0 3.976139 2.395517 -0.392895 30 1 0 3.372583 3.142203 -0.652199 31 1 0 4.948077 2.592146 -0.324569 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7012094 0.2650630 0.2007980 Standard basis: 6-31G(d) (6D, 7F) There are 296 symmetry adapted cartesian basis functions of A symmetry. There are 296 symmetry adapted basis functions of A symmetry. 296 basis functions, 556 primitive gaussians, 296 cartesian basis functions 65 alpha electrons 65 beta electrons nuclear repulsion energy 1296.4327707979 Hartrees. NAtoms= 31 NActive= 31 NUniq= 31 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= 296 RedAO= T EigKep= 3.87D-04 NBF= 296 NBsUse= 296 1.00D-06 EigRej= -1.00D+00 NBFU= 296 Initial guess from the checkpoint file: "gau.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999992 -0.000344 -0.000670 0.003821 Ang= -0.45 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -849.959175762 A.U. after 14 cycles NFock= 14 Conv=0.45D-08 -V/T= 2.0017 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 0.004099452 0.004072928 0.002657013 2 6 0.001398423 0.001571401 0.002664876 3 8 -0.010041783 -0.005344057 -0.005891960 4 8 0.023266469 -0.024056669 0.013265567 5 6 -0.014194205 0.019759067 -0.012793644 6 7 -0.003510922 -0.004104990 0.001854843 7 6 0.027411626 0.016724266 -0.001952403 8 8 -0.036754172 -0.010699342 -0.001446481 9 7 0.000394389 0.002079730 -0.001080646 10 6 0.004074563 -0.008836479 0.005077316 11 6 -0.006451050 0.007028031 -0.001913443 12 1 0.002064396 0.001026928 -0.000469399 13 1 0.000258007 0.000212710 0.000726643 14 1 0.000202350 0.000044069 0.000401858 15 1 0.000184548 0.002495899 -0.000998760 16 1 0.000624272 0.005086661 -0.000392418 17 6 -0.000947558 -0.003242418 -0.001115364 18 1 -0.000510389 -0.000217476 0.000238318 19 1 0.007565210 -0.007773139 0.002927370 20 6 -0.005930398 -0.002334680 -0.000625831 21 6 -0.002148357 -0.005736035 0.000470750 22 6 0.007554477 -0.011425562 0.001469116 23 6 -0.004409030 0.001441744 0.000201633 24 6 0.005963056 0.002722625 0.001224102 25 1 -0.001647046 0.000380253 -0.001866912 26 1 -0.000274487 -0.000633934 -0.000146185 27 1 -0.000084728 -0.000075441 0.000034376 28 1 0.000675959 0.000371518 -0.000664240 29 7 0.001126169 0.014613111 -0.001128777 30 1 -0.002292762 0.002888583 -0.000346809 31 1 0.002333521 0.001960696 -0.000380510 ------------------------------------------------------------------- Cartesian Forces: Max 0.036754172 RMS 0.007886581 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.038192532 RMS 0.005296016 Search for a local minimum. Step number 21 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 13 14 15 16 17 18 19 20 21 6 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 1 1 0 1 1 ITU= 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.02154283 RMS(Int)= 0.00007386 Iteration 2 RMS(Cart)= 0.00015464 RMS(Int)= 0.00000158 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000158 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86413 0.00432 0.00000 0.00566 0.00566 2.86979 R2 2.61232 0.01365 0.00000 0.01787 0.01787 2.63019 R3 2.74795 0.00855 0.00000 0.01120 0.01120 2.75915 R4 2.03099 0.00223 0.00000 0.00292 0.00292 2.03392 R5 2.04576 0.00040 0.00000 0.00053 0.00053 2.04629 R6 2.05233 0.00027 0.00000 0.00035 0.00035 2.05268 R7 2.04826 0.00060 0.00000 0.00078 0.00078 2.04905 R8 1.77245 0.01116 0.00000 0.01461 0.01461 1.78706 R9 2.29494 -0.03600 0.00000 -0.04713 -0.04713 2.24781 R10 2.64406 -0.00984 0.00000 -0.01288 -0.01289 2.63117 R11 2.79263 -0.00490 0.00000 -0.00641 -0.00641 2.78622 R12 2.58295 -0.00595 0.00000 -0.00779 -0.00779 2.57516 R13 1.88170 0.00266 0.00000 0.00349 0.00349 1.88519 R14 2.30848 -0.03819 0.00000 -0.05000 -0.05000 2.25848 R15 2.57548 0.00482 0.00000 0.00631 0.00632 2.58180 R16 2.59165 0.00285 0.00000 0.00373 0.00373 2.59538 R17 2.52010 0.00880 0.00000 0.01153 0.01153 2.53163 R18 2.02604 -0.00489 0.00000 -0.00641 -0.00641 2.01963 R19 2.82862 -0.00044 0.00000 -0.00058 -0.00058 2.82804 R20 2.64793 -0.00293 0.00000 -0.00383 -0.00383 2.64410 R21 2.62890 -0.00126 0.00000 -0.00165 -0.00165 2.62725 R22 2.63840 -0.00744 0.00000 -0.00975 -0.00974 2.62866 R23 2.03332 -0.00162 0.00000 -0.00212 -0.00212 2.03121 R24 2.65879 -0.01100 0.00000 -0.01440 -0.01440 2.64438 R25 2.63726 -0.01956 0.00000 -0.02561 -0.02561 2.61164 R26 2.59487 0.00303 0.00000 0.00397 0.00396 2.59883 R27 2.03217 0.00049 0.00000 0.00064 0.00064 2.03281 R28 2.61260 0.00456 0.00000 0.00597 0.00597 2.61857 R29 2.03335 0.00002 0.00000 0.00003 0.00003 2.03338 R30 2.01818 0.00051 0.00000 0.00067 0.00067 2.01885 R31 1.87936 -0.00358 0.00000 -0.00469 -0.00469 1.87467 R32 1.87835 -0.00296 0.00000 -0.00388 -0.00388 1.87447 A1 1.95103 0.00063 0.00000 0.00082 0.00082 1.95185 A2 1.94709 -0.00006 0.00000 -0.00008 -0.00008 1.94701 A3 1.92684 -0.00071 0.00000 -0.00093 -0.00093 1.92591 A4 1.85392 -0.00014 0.00000 -0.00018 -0.00018 1.85374 A5 1.93355 0.00013 0.00000 0.00017 0.00017 1.93372 A6 1.84765 0.00015 0.00000 0.00020 0.00020 1.84785 A7 1.92091 0.00093 0.00000 0.00122 0.00122 1.92213 A8 1.92192 0.00035 0.00000 0.00046 0.00046 1.92238 A9 1.93282 -0.00032 0.00000 -0.00042 -0.00042 1.93240 A10 1.88750 -0.00060 0.00000 -0.00079 -0.00079 1.88672 A11 1.90749 -0.00026 0.00000 -0.00034 -0.00034 1.90715 A12 1.89237 -0.00013 0.00000 -0.00017 -0.00017 1.89220 A13 1.90606 0.00228 0.00000 0.00299 0.00299 1.90905 A14 2.06442 -0.00158 0.00000 -0.00207 -0.00207 2.06235 A15 2.23203 -0.00218 0.00000 -0.00285 -0.00285 2.22918 A16 1.98670 0.00376 0.00000 0.00493 0.00492 1.99162 A17 2.24946 0.00055 0.00000 0.00071 0.00071 2.25017 A18 2.01721 -0.00066 0.00000 -0.00086 -0.00086 2.01636 A19 2.01595 0.00011 0.00000 0.00015 0.00015 2.01610 A20 2.15013 -0.00517 0.00000 -0.00677 -0.00677 2.14336 A21 1.98277 0.00353 0.00000 0.00463 0.00463 1.98739 A22 2.15020 0.00164 0.00000 0.00214 0.00214 2.15235 A23 2.04879 0.00431 0.00000 0.00565 0.00564 2.05443 A24 2.10860 -0.00004 0.00000 -0.00005 -0.00005 2.10855 A25 2.12344 -0.00427 0.00000 -0.00560 -0.00559 2.11785 A26 2.19634 -0.00307 0.00000 -0.00401 -0.00401 2.19232 A27 1.96655 0.00123 0.00000 0.00161 0.00161 1.96816 A28 2.12019 0.00184 0.00000 0.00241 0.00241 2.12260 A29 2.02690 -0.00050 0.00000 -0.00065 -0.00065 2.02625 A30 2.14569 -0.00674 0.00000 -0.00882 -0.00882 2.13688 A31 2.11055 0.00723 0.00000 0.00947 0.00947 2.12002 A32 2.08577 0.00490 0.00000 0.00641 0.00641 2.09218 A33 2.12945 -0.00474 0.00000 -0.00620 -0.00620 2.12325 A34 2.06794 -0.00016 0.00000 -0.00021 -0.00021 2.06773 A35 2.12598 0.00035 0.00000 0.00046 0.00047 2.12644 A36 2.10909 0.00032 0.00000 0.00042 0.00042 2.10951 A37 2.04794 -0.00069 0.00000 -0.00090 -0.00090 2.04704 A38 2.06696 0.00443 0.00000 0.00580 0.00581 2.07277 A39 2.10531 -0.00129 0.00000 -0.00169 -0.00169 2.10361 A40 2.11086 -0.00314 0.00000 -0.00411 -0.00412 2.10674 A41 2.08264 -0.00071 0.00000 -0.00093 -0.00093 2.08170 A42 2.09596 -0.00010 0.00000 -0.00014 -0.00014 2.09582 A43 2.10457 0.00082 0.00000 0.00107 0.00107 2.10564 A44 2.13388 -0.00228 0.00000 -0.00299 -0.00300 2.13089 A45 2.07663 0.00103 0.00000 0.00134 0.00135 2.07798 A46 2.07267 0.00126 0.00000 0.00165 0.00165 2.07432 A47 2.08896 -0.00163 0.00000 -0.00214 -0.00214 2.08682 A48 2.10573 0.00016 0.00000 0.00021 0.00022 2.10594 A49 2.08849 0.00147 0.00000 0.00192 0.00193 2.09042 A50 2.11869 -0.00067 0.00000 -0.00088 -0.00088 2.11781 A51 2.11245 -0.00042 0.00000 -0.00054 -0.00054 2.11190 A52 2.05198 0.00109 0.00000 0.00143 0.00143 2.05340 D1 -3.12818 -0.00004 0.00000 -0.00005 -0.00005 -3.12824 D2 1.07572 -0.00010 0.00000 -0.00013 -0.00013 1.07559 D3 -1.01711 0.00004 0.00000 0.00005 0.00005 -1.01706 D4 -1.05514 0.00016 0.00000 0.00021 0.00021 -1.05493 D5 -3.13442 0.00010 0.00000 0.00014 0.00014 -3.13428 D6 1.05593 0.00024 0.00000 0.00032 0.00032 1.05625 D7 0.99422 -0.00014 0.00000 -0.00018 -0.00018 0.99404 D8 -1.08506 -0.00020 0.00000 -0.00026 -0.00026 -1.08532 D9 3.10529 -0.00006 0.00000 -0.00008 -0.00008 3.10521 D10 -1.07732 0.00017 0.00000 0.00022 0.00022 -1.07710 D11 3.07831 -0.00004 0.00000 -0.00005 -0.00005 3.07827 D12 1.07968 -0.00020 0.00000 -0.00027 -0.00027 1.07941 D13 1.59912 -0.00066 0.00000 -0.00087 -0.00087 1.59825 D14 -1.46992 -0.00051 0.00000 -0.00067 -0.00067 -1.47059 D15 -2.55401 -0.00002 0.00000 -0.00003 -0.00003 -2.55404 D16 0.66013 0.00013 0.00000 0.00017 0.00017 0.66031 D17 -0.49747 0.00014 0.00000 0.00018 0.00018 -0.49730 D18 2.71667 0.00029 0.00000 0.00038 0.00038 2.71705 D19 3.11972 -0.00009 0.00000 -0.00011 -0.00011 3.11961 D20 0.01614 -0.00017 0.00000 -0.00023 -0.00023 0.01592 D21 -0.03093 0.00008 0.00000 0.00010 0.00010 -0.03083 D22 -3.13452 -0.00001 0.00000 -0.00001 -0.00001 -3.13452 D23 -3.13560 0.00029 0.00000 0.00038 0.00038 -3.13522 D24 -0.00365 0.00023 0.00000 0.00030 0.00030 -0.00335 D25 0.01611 0.00010 0.00000 0.00013 0.00013 0.01624 D26 -3.13513 0.00004 0.00000 0.00005 0.00005 -3.13508 D27 -3.08744 -0.00022 0.00000 -0.00028 -0.00028 -3.08773 D28 0.04010 -0.00012 0.00000 -0.00016 -0.00016 0.03994 D29 0.01616 -0.00015 0.00000 -0.00019 -0.00019 0.01597 D30 -3.13948 -0.00005 0.00000 -0.00006 -0.00006 -3.13955 D31 -3.10365 0.00003 0.00000 0.00003 0.00003 -3.10361 D32 -0.03526 0.00006 0.00000 0.00008 0.00008 -0.03518 D33 0.02389 0.00006 0.00000 0.00008 0.00008 0.02397 D34 3.09227 0.00010 0.00000 0.00013 0.00013 3.09240 D35 3.09374 0.00025 0.00000 0.00033 0.00033 3.09406 D36 -0.06359 0.00078 0.00000 0.00103 0.00103 -0.06256 D37 0.02784 0.00004 0.00000 0.00005 0.00005 0.02789 D38 -3.12949 0.00058 0.00000 0.00075 0.00075 -3.12873 D39 -0.01669 -0.00019 0.00000 -0.00025 -0.00025 -0.01694 D40 3.13434 -0.00005 0.00000 -0.00007 -0.00007 3.13427 D41 -3.14126 -0.00076 0.00000 -0.00100 -0.00100 3.14093 D42 0.00977 -0.00062 0.00000 -0.00081 -0.00081 0.00896 D43 2.85134 -0.00254 0.00000 -0.00333 -0.00333 2.84802 D44 -0.29860 -0.00242 0.00000 -0.00317 -0.00317 -0.30177 D45 -0.30034 -0.00265 0.00000 -0.00347 -0.00347 -0.30381 D46 2.83290 -0.00253 0.00000 -0.00332 -0.00332 2.82958 D47 3.13015 -0.00041 0.00000 -0.00054 -0.00054 3.12961 D48 -0.03221 -0.00092 0.00000 -0.00121 -0.00121 -0.03342 D49 -0.00339 -0.00050 0.00000 -0.00066 -0.00066 -0.00404 D50 3.11743 -0.00101 0.00000 -0.00133 -0.00133 3.11610 D51 -3.12807 0.00032 0.00000 0.00042 0.00042 -3.12765 D52 0.01159 0.00032 0.00000 0.00042 0.00042 0.01202 D53 0.00526 0.00046 0.00000 0.00060 0.00060 0.00586 D54 -3.13827 0.00046 0.00000 0.00061 0.00061 -3.13766 D55 -0.00155 0.00020 0.00000 0.00026 0.00026 -0.00129 D56 3.12840 0.00019 0.00000 0.00025 0.00025 3.12865 D57 -3.12306 0.00068 0.00000 0.00090 0.00090 -3.12217 D58 0.00689 0.00067 0.00000 0.00088 0.00088 0.00777 D59 0.00461 0.00012 0.00000 0.00016 0.00016 0.00477 D60 3.14075 -0.00012 0.00000 -0.00016 -0.00016 3.14059 D61 -3.12530 0.00012 0.00000 0.00015 0.00015 -3.12515 D62 0.01083 -0.00012 0.00000 -0.00016 -0.00016 0.01067 D63 0.00512 -0.00006 0.00000 -0.00008 -0.00008 0.00504 D64 3.13363 0.00004 0.00000 0.00005 0.00005 3.13368 D65 3.13478 -0.00002 0.00000 -0.00002 -0.00002 3.13475 D66 -0.01989 0.00008 0.00000 0.00010 0.00010 -0.01979 D67 -0.00280 -0.00013 0.00000 -0.00018 -0.00018 -0.00298 D68 3.13922 -0.00020 0.00000 -0.00026 -0.00026 3.13896 D69 -3.13891 0.00011 0.00000 0.00015 0.00015 -3.13876 D70 0.00311 0.00005 0.00000 0.00006 0.00006 0.00318 D71 -0.00225 -0.00015 0.00000 -0.00020 -0.00020 -0.00245 D72 3.14125 -0.00016 0.00000 -0.00021 -0.00021 3.14105 D73 3.13892 -0.00009 0.00000 -0.00012 -0.00012 3.13880 D74 -0.00076 -0.00010 0.00000 -0.00013 -0.00013 -0.00089 Item Value Threshold Converged? Maximum Force 0.038193 0.000450 NO RMS Force 0.005296 0.000300 NO Maximum Displacement 0.082877 0.001800 NO RMS Displacement 0.021504 0.001200 NO Predicted change in Energy=-1.550905D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 6.841994 -5.057224 2.049836 2 6 0 6.994283 -4.850951 3.546661 3 8 0 6.522426 -6.375705 1.738884 4 8 0 2.888532 -1.839860 0.158817 5 6 0 3.671992 -2.628117 0.582764 6 7 0 5.020335 -2.280813 0.580653 7 6 0 6.089496 -2.996333 1.030008 8 8 0 7.204858 -2.567055 1.023388 9 7 0 5.765561 -4.236827 1.502051 10 6 0 4.462107 -4.667635 1.543161 11 6 0 3.397597 -3.974288 1.117922 12 1 0 7.736767 -4.749733 1.536751 13 1 0 7.229047 -3.815228 3.758137 14 1 0 7.804589 -5.465407 3.928426 15 1 0 5.229440 -1.371168 0.228486 16 1 0 4.364410 -5.651940 1.947893 17 6 0 2.014177 -4.539310 1.198612 18 1 0 6.082786 -5.124601 4.066292 19 1 0 7.221625 -6.944116 2.025807 20 6 0 1.832602 -5.915549 1.373974 21 6 0 0.565821 -6.482383 1.468387 22 6 0 -0.553576 -5.646678 1.386382 23 6 0 -0.372103 -4.294941 1.209832 24 6 0 0.888525 -3.727839 1.113178 25 1 0 2.675136 -6.581291 1.421543 26 1 0 -1.543205 -6.062584 1.455864 27 1 0 -1.235300 -3.655824 1.144777 28 1 0 0.986536 -2.672935 0.975718 29 7 0 0.417473 -7.847329 1.626192 30 1 0 1.204316 -8.449117 1.679643 31 1 0 -0.482247 -8.258219 1.700958 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.518626 0.000000 3 O 1.391837 2.411552 0.000000 4 O 5.436657 6.115664 6.022930 0.000000 5 C 4.254617 4.976273 4.848299 1.189492 0.000000 6 N 3.631170 4.393094 4.512861 2.217424 1.392355 7 C 2.419416 3.254503 3.479956 3.513200 2.485947 8 O 2.717757 3.409902 3.934903 4.461722 3.560761 9 N 1.460078 2.463197 2.281170 3.978319 2.795722 10 C 2.464216 3.234120 2.683417 3.519781 2.388782 11 C 3.728952 4.427579 3.989606 2.394747 1.474402 12 H 1.076302 2.145057 2.039428 5.819918 4.683347 13 H 2.147244 1.082848 3.336577 5.974718 4.913743 14 H 2.149955 1.086231 2.695678 7.177894 6.026776 15 H 4.416407 5.121899 5.385026 2.388384 2.032506 16 H 2.550000 3.180231 2.285728 4.462170 3.389177 17 C 4.929567 5.514699 4.897811 3.022036 2.603897 18 H 2.155697 1.084309 2.678689 6.021723 4.917248 19 H 1.924853 2.597310 0.945672 6.950883 5.771491 20 C 5.127136 5.700605 4.726453 4.382104 3.849231 21 C 6.462160 6.950246 5.963698 5.353782 5.028717 22 C 7.448629 7.891144 7.122186 5.277015 5.254801 23 C 7.302730 7.748132 7.221080 4.214712 4.418848 24 C 6.171579 6.668096 6.256480 2.911237 3.039477 25 H 4.481098 5.115196 3.865826 4.911332 4.162314 26 H 8.466115 8.872890 8.076667 6.257317 6.305247 27 H 8.247772 8.655831 8.242150 4.612574 5.045152 28 H 6.412874 6.888144 6.703656 2.231352 2.714424 29 N 7.017025 7.478029 6.280830 6.659505 6.238655 30 H 6.589795 7.067975 5.708313 6.987974 6.416900 31 H 8.000787 8.421081 7.253326 7.411861 7.085627 6 7 8 9 10 6 N 0.000000 7 C 1.362715 0.000000 8 O 2.247240 1.195139 0.000000 9 N 2.286990 1.366229 2.255844 0.000000 10 C 2.633431 2.388508 3.493606 1.373418 0.000000 11 C 2.406198 2.865387 4.060108 2.413241 1.339679 12 H 3.793243 2.458598 2.304464 2.037138 3.275695 13 H 4.162841 3.067875 3.006223 2.722034 3.645364 14 H 5.394562 4.175967 4.147213 3.399169 4.183075 15 H 0.997598 2.005815 2.442190 3.181414 3.630960 16 H 3.696495 3.297071 4.294108 2.040721 1.068741 17 C 3.810468 4.360897 5.555507 3.775771 2.475387 18 H 4.622295 3.707909 4.130297 2.732052 3.033416 19 H 5.355421 4.225911 4.490410 3.118310 3.609744 20 C 4.899215 5.173131 6.340068 4.278163 2.915512 21 C 6.187403 6.546427 7.720404 5.664005 4.298831 22 C 6.561000 7.161126 8.355186 6.475534 5.112746 23 C 5.790592 6.593252 7.773718 6.144890 4.859999 24 C 4.410139 5.252820 6.422737 4.918920 3.720026 25 H 4.970026 4.966193 6.065558 3.879912 2.621094 26 H 7.625473 8.236587 9.430502 7.533497 6.165815 27 H 6.429764 7.355320 8.510959 7.034008 5.800252 28 H 4.072023 5.113485 6.219407 5.055874 4.047273 29 N 7.298328 7.487285 8.620514 6.453927 5.145523 30 H 7.336058 7.349820 8.428276 6.211270 4.993139 31 H 8.201395 8.445438 9.588537 7.432783 6.112596 11 12 13 14 15 11 C 0.000000 12 H 4.427767 0.000000 13 H 4.655754 2.462852 0.000000 14 H 5.435435 2.497379 1.755944 0.000000 15 H 3.304993 4.406013 4.736064 6.089643 0.000000 16 H 2.106679 3.515082 3.854431 3.973932 4.693575 17 C 1.496533 5.736432 5.854087 6.468262 4.616946 18 H 4.150464 3.045449 1.767295 1.760614 5.435551 19 H 4.926187 2.306482 3.576446 2.479190 6.185217 20 C 2.506645 6.020364 6.262365 6.510952 5.788096 21 C 3.798990 7.377616 7.533609 7.712704 7.029312 22 C 4.298922 8.340078 8.339584 8.738064 7.284503 23 C 3.784429 8.128190 8.031281 8.695921 6.394433 24 C 2.521152 6.937010 6.870639 7.666597 5.017981 25 H 2.722242 5.384048 5.817979 5.817297 5.923954 26 H 5.374636 9.372726 9.343633 9.687695 8.329740 27 H 4.643908 9.047003 8.860036 9.630311 6.917522 28 H 2.743531 7.084735 6.929332 7.937395 4.500577 29 N 4.913240 7.948280 8.197596 8.095883 8.188362 30 H 5.014988 7.508580 7.879750 7.584402 8.270722 31 H 5.809061 8.938044 9.134343 9.024027 9.067691 16 17 18 19 20 16 H 0.000000 17 C 2.706097 0.000000 18 H 2.778222 5.011959 0.000000 19 H 3.136792 5.795244 2.961616 0.000000 20 C 2.609392 1.399198 5.092961 5.524890 0.000000 21 C 3.917760 2.438452 6.247367 6.695046 1.391024 22 C 4.949940 2.802655 7.176056 7.908600 2.401309 23 C 4.982041 2.398786 7.107270 8.083851 2.741174 24 C 4.059642 1.390280 6.136137 7.161389 2.396950 25 H 1.998596 2.157835 4.552881 4.600797 1.074867 26 H 5.942275 3.878338 8.114794 8.827467 3.379999 27 H 5.998852 3.367870 8.015419 9.116395 3.817186 28 H 4.607562 2.142215 6.444694 7.630335 3.374756 29 N 4.527863 3.698010 6.742634 6.875462 2.407899 30 H 4.228753 4.021673 6.367729 6.212316 2.628144 31 H 5.508517 4.507191 7.649447 7.821895 3.309614 21 22 23 24 25 21 C 0.000000 22 C 1.399348 0.000000 23 C 2.394046 1.375244 0.000000 24 C 2.796037 2.415830 1.385686 0.000000 25 H 2.112153 3.361446 3.815479 3.380718 0.000000 26 H 2.150437 1.075719 2.134613 3.388476 4.250252 27 H 3.367224 2.118165 1.076017 2.125280 4.891469 28 H 3.864145 3.373979 2.128758 1.068328 4.280815 29 N 1.382023 2.417294 3.662820 4.177950 2.596493 30 H 2.078544 3.321121 4.467997 4.765613 2.391381 31 H 2.075121 2.631385 3.995111 4.769574 3.585977 26 27 28 29 30 26 H 0.000000 27 H 2.446236 0.000000 28 H 4.256741 2.435407 0.000000 29 N 2.656800 4.531240 5.246075 0.000000 30 H 3.646161 5.404948 5.822990 0.992032 0.000000 31 H 2.450819 4.696644 5.820540 0.991926 1.697466 31 31 H 0.000000 Stoichiometry C12H13N3O3 Framework group C1[X(C12H13N3O3)] Deg. of freedom 87 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 -2.965296 1.478896 -0.038376 2 6 0 -3.255541 1.851392 1.404964 3 8 0 -2.287227 2.493060 -0.708378 4 8 0 0.089587 -3.016009 -0.182446 5 6 0 -0.478458 -1.971237 -0.156641 6 7 0 -1.867995 -1.976333 -0.245039 7 6 0 -2.731772 -0.922805 -0.214074 8 8 0 -3.918859 -1.057615 -0.245830 9 7 0 -2.116716 0.293991 -0.126349 10 6 0 -0.750353 0.398908 -0.035124 11 6 0 0.113447 -0.624969 -0.051406 12 1 0 -3.877677 1.226263 -0.550395 13 1 0 -3.770603 1.039480 1.903028 14 1 0 -3.893347 2.729805 1.443600 15 1 0 -2.291306 -2.877268 -0.310806 16 1 0 -0.417362 1.411726 0.039202 17 6 0 1.590240 -0.402788 0.045190 18 1 0 -2.336505 2.071745 1.936511 19 1 0 -2.824853 3.270814 -0.727117 20 6 0 2.122214 0.866071 -0.209282 21 6 0 3.486492 1.121602 -0.117639 22 6 0 4.344717 0.076146 0.241034 23 6 0 3.819459 -1.170912 0.486485 24 6 0 2.461161 -1.428890 0.393742 25 1 0 1.486907 1.681336 -0.504355 26 1 0 5.403575 0.249841 0.317336 27 1 0 4.482789 -1.972902 0.759648 28 1 0 2.093174 -2.412045 0.592023 29 7 0 3.984529 2.381718 -0.389767 30 1 0 3.385352 3.128150 -0.650446 31 1 0 4.955257 2.573444 -0.320157 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7061495 0.2643223 0.2008274 Standard basis: 6-31G(d) (6D, 7F) There are 296 symmetry adapted cartesian basis functions of A symmetry. There are 296 symmetry adapted basis functions of A symmetry. 296 basis functions, 556 primitive gaussians, 296 cartesian basis functions 65 alpha electrons 65 beta electrons nuclear repulsion energy 1298.2115569241 Hartrees. NAtoms= 31 NActive= 31 NUniq= 31 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= 296 RedAO= T EigKep= 3.84D-04 NBF= 296 NBsUse= 296 1.00D-06 EigRej= -1.00D+00 NBFU= 296 Initial guess from the checkpoint file: "gau.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999997 -0.000219 0.000470 -0.002221 Ang= -0.26 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -849.962003698 A.U. after 13 cycles NFock= 13 Conv=0.82D-08 -V/T= 2.0014 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000843960 0.001599815 0.000897704 2 6 0.000779602 0.000566767 0.001068998 3 8 -0.002466421 -0.003017733 -0.001762037 4 8 -0.007879800 0.006716497 -0.003474546 5 6 0.007730697 -0.005676657 0.000431331 6 7 -0.001658854 -0.001531559 0.000702641 7 6 -0.004219829 0.001914487 -0.000657088 8 8 0.006783679 0.003299429 -0.000760364 9 7 -0.001392158 -0.002634957 0.000564329 10 6 -0.000594654 -0.002900139 0.001862685 11 6 -0.000376140 -0.000433173 0.001808826 12 1 0.000995385 0.000365008 -0.000265145 13 1 0.000099650 0.000116554 0.000373396 14 1 0.000096002 0.000044799 0.000234563 15 1 -0.000004191 0.000561380 -0.000213518 16 1 -0.000169542 0.002041248 0.000539225 17 6 0.000790332 -0.002198469 -0.000946491 18 1 -0.000218775 -0.000089685 0.000030282 19 1 0.001288125 -0.001424176 0.000477663 20 6 -0.001237207 0.000023500 -0.000909283 21 6 -0.001076522 -0.002624174 0.000122464 22 6 0.002659343 -0.004031523 0.000611019 23 6 -0.001931532 0.001053330 0.000186136 24 6 0.001312019 0.002038894 0.001610770 25 1 -0.000164080 0.000119776 -0.001638872 26 1 -0.000238790 -0.000308026 -0.000186447 27 1 0.000000510 -0.000014798 0.000033085 28 1 -0.000023854 -0.000374432 -0.000420430 29 7 0.000210785 0.005381182 -0.000015395 30 1 -0.000582939 0.000851610 -0.000131947 31 1 0.000645196 0.000565225 -0.000173554 ------------------------------------------------------------------- Cartesian Forces: Max 0.007879800 RMS 0.002185116 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010879320 RMS 0.001554684 Search for a local minimum. Step number 22 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 13 14 15 16 17 18 19 20 21 22 6 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 1 1 0 1 ITU= 1 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.01630390 RMS(Int)= 0.00005833 Iteration 2 RMS(Cart)= 0.00010434 RMS(Int)= 0.00000213 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000213 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86979 0.00185 0.00000 0.00848 0.00848 2.87827 R2 2.63019 0.00477 0.00000 0.02190 0.02190 2.65209 R3 2.75915 0.00247 0.00000 0.01137 0.01137 2.77052 R4 2.03392 0.00106 0.00000 0.00486 0.00486 2.03878 R5 2.04629 0.00021 0.00000 0.00095 0.00095 2.04723 R6 2.05268 0.00013 0.00000 0.00059 0.00059 2.05327 R7 2.04905 0.00022 0.00000 0.00102 0.00102 2.05006 R8 1.78706 0.00195 0.00000 0.00898 0.00898 1.79604 R9 2.24781 0.01088 0.00000 0.05000 0.05000 2.29781 R10 2.63117 -0.00062 0.00000 -0.00284 -0.00285 2.62832 R11 2.78622 0.00073 0.00000 0.00335 0.00334 2.78956 R12 2.57516 0.00114 0.00000 0.00525 0.00525 2.58041 R13 1.88519 0.00059 0.00000 0.00269 0.00269 1.88788 R14 2.25848 0.00752 0.00000 0.03456 0.03456 2.29305 R15 2.58180 0.00569 0.00000 0.02614 0.02614 2.60794 R16 2.59538 0.00149 0.00000 0.00683 0.00684 2.60222 R17 2.53163 0.00119 0.00000 0.00545 0.00545 2.53708 R18 2.01963 -0.00166 0.00000 -0.00763 -0.00763 2.01200 R19 2.82804 -0.00062 0.00000 -0.00284 -0.00284 2.82520 R20 2.64410 -0.00175 0.00000 -0.00804 -0.00804 2.63606 R21 2.62725 0.00090 0.00000 0.00413 0.00412 2.63137 R22 2.62866 -0.00175 0.00000 -0.00804 -0.00804 2.62062 R23 2.03121 -0.00028 0.00000 -0.00127 -0.00127 2.02994 R24 2.64438 -0.00342 0.00000 -0.01573 -0.01573 2.62866 R25 2.61164 -0.00678 0.00000 -0.03116 -0.03116 2.58048 R26 2.59883 0.00145 0.00000 0.00667 0.00667 2.60551 R27 2.03281 0.00033 0.00000 0.00150 0.00150 2.03432 R28 2.61857 0.00171 0.00000 0.00786 0.00786 2.62642 R29 2.03338 -0.00001 0.00000 -0.00005 -0.00005 2.03333 R30 2.01885 -0.00032 0.00000 -0.00146 -0.00146 2.01739 R31 1.87467 -0.00099 0.00000 -0.00453 -0.00453 1.87014 R32 1.87447 -0.00083 0.00000 -0.00383 -0.00383 1.87064 A1 1.95185 0.00043 0.00000 0.00197 0.00197 1.95382 A2 1.94701 0.00034 0.00000 0.00155 0.00155 1.94856 A3 1.92591 -0.00043 0.00000 -0.00196 -0.00196 1.92395 A4 1.85374 -0.00056 0.00000 -0.00259 -0.00259 1.85115 A5 1.93372 0.00010 0.00000 0.00044 0.00044 1.93416 A6 1.84785 0.00012 0.00000 0.00053 0.00053 1.84838 A7 1.92213 0.00048 0.00000 0.00221 0.00221 1.92434 A8 1.92238 0.00026 0.00000 0.00118 0.00118 1.92356 A9 1.93240 -0.00027 0.00000 -0.00122 -0.00122 1.93118 A10 1.88672 -0.00032 0.00000 -0.00147 -0.00148 1.88524 A11 1.90715 -0.00011 0.00000 -0.00053 -0.00053 1.90662 A12 1.89220 -0.00005 0.00000 -0.00022 -0.00022 1.89198 A13 1.90905 0.00057 0.00000 0.00260 0.00260 1.91165 A14 2.06235 0.00111 0.00000 0.00510 0.00511 2.06746 A15 2.22918 -0.00096 0.00000 -0.00443 -0.00443 2.22475 A16 1.99162 -0.00015 0.00000 -0.00067 -0.00068 1.99095 A17 2.25017 0.00110 0.00000 0.00507 0.00507 2.25524 A18 2.01636 -0.00067 0.00000 -0.00308 -0.00307 2.01328 A19 2.01610 -0.00043 0.00000 -0.00198 -0.00198 2.01412 A20 2.14336 -0.00060 0.00000 -0.00274 -0.00274 2.14062 A21 1.98739 -0.00079 0.00000 -0.00362 -0.00362 1.98378 A22 2.15235 0.00139 0.00000 0.00637 0.00637 2.15871 A23 2.05443 0.00148 0.00000 0.00681 0.00680 2.06123 A24 2.10855 -0.00068 0.00000 -0.00312 -0.00312 2.10543 A25 2.11785 -0.00080 0.00000 -0.00368 -0.00367 2.11418 A26 2.19232 -0.00053 0.00000 -0.00243 -0.00243 2.18990 A27 1.96816 0.00045 0.00000 0.00209 0.00208 1.97024 A28 2.12260 0.00008 0.00000 0.00037 0.00037 2.12298 A29 2.02625 0.00116 0.00000 0.00533 0.00533 2.03158 A30 2.13688 -0.00212 0.00000 -0.00975 -0.00975 2.12713 A31 2.12002 0.00096 0.00000 0.00442 0.00442 2.12444 A32 2.09218 0.00052 0.00000 0.00238 0.00238 2.09455 A33 2.12325 -0.00061 0.00000 -0.00279 -0.00279 2.12046 A34 2.06773 0.00009 0.00000 0.00041 0.00041 2.06814 A35 2.12644 0.00011 0.00000 0.00049 0.00049 2.12694 A36 2.10951 -0.00023 0.00000 -0.00107 -0.00108 2.10844 A37 2.04704 0.00012 0.00000 0.00055 0.00055 2.04759 A38 2.07277 0.00147 0.00000 0.00677 0.00677 2.07954 A39 2.10361 -0.00019 0.00000 -0.00089 -0.00090 2.10272 A40 2.10674 -0.00128 0.00000 -0.00587 -0.00588 2.10087 A41 2.08170 -0.00005 0.00000 -0.00023 -0.00023 2.08147 A42 2.09582 -0.00015 0.00000 -0.00067 -0.00067 2.09515 A43 2.10564 0.00020 0.00000 0.00090 0.00090 2.10654 A44 2.13089 -0.00101 0.00000 -0.00464 -0.00464 2.12625 A45 2.07798 0.00049 0.00000 0.00225 0.00225 2.08023 A46 2.07432 0.00052 0.00000 0.00239 0.00239 2.07671 A47 2.08682 -0.00061 0.00000 -0.00281 -0.00282 2.08401 A48 2.10594 0.00029 0.00000 0.00134 0.00135 2.10729 A49 2.09042 0.00032 0.00000 0.00147 0.00147 2.09189 A50 2.11781 -0.00025 0.00000 -0.00115 -0.00115 2.11666 A51 2.11190 -0.00011 0.00000 -0.00052 -0.00052 2.11138 A52 2.05340 0.00037 0.00000 0.00168 0.00168 2.05508 D1 -3.12824 0.00013 0.00000 0.00060 0.00060 -3.12763 D2 1.07559 0.00007 0.00000 0.00031 0.00031 1.07590 D3 -1.01706 0.00013 0.00000 0.00061 0.00061 -1.01646 D4 -1.05493 -0.00007 0.00000 -0.00031 -0.00031 -1.05524 D5 -3.13428 -0.00013 0.00000 -0.00061 -0.00061 -3.13489 D6 1.05625 -0.00007 0.00000 -0.00031 -0.00031 1.05594 D7 0.99404 0.00001 0.00000 0.00007 0.00007 0.99410 D8 -1.08532 -0.00005 0.00000 -0.00023 -0.00023 -1.08555 D9 3.10521 0.00001 0.00000 0.00007 0.00007 3.10528 D10 -1.07710 0.00015 0.00000 0.00071 0.00071 -1.07639 D11 3.07827 -0.00015 0.00000 -0.00067 -0.00067 3.07759 D12 1.07941 -0.00002 0.00000 -0.00009 -0.00009 1.07932 D13 1.59825 -0.00025 0.00000 -0.00117 -0.00117 1.59708 D14 -1.47059 -0.00026 0.00000 -0.00120 -0.00120 -1.47179 D15 -2.55404 0.00011 0.00000 0.00048 0.00048 -2.55355 D16 0.66031 0.00010 0.00000 0.00045 0.00045 0.66075 D17 -0.49730 0.00000 0.00000 0.00001 0.00001 -0.49728 D18 2.71705 -0.00001 0.00000 -0.00002 -0.00003 2.71702 D19 3.11961 -0.00003 0.00000 -0.00014 -0.00014 3.11947 D20 0.01592 -0.00012 0.00000 -0.00057 -0.00057 0.01534 D21 -0.03083 0.00009 0.00000 0.00042 0.00042 -0.03041 D22 -3.13452 -0.00000 0.00000 -0.00002 -0.00002 -3.13454 D23 -3.13522 0.00010 0.00000 0.00047 0.00047 -3.13475 D24 -0.00335 0.00020 0.00000 0.00094 0.00093 -0.00241 D25 0.01624 -0.00004 0.00000 -0.00021 -0.00021 0.01603 D26 -3.13508 0.00006 0.00000 0.00026 0.00026 -3.13482 D27 -3.08773 -0.00026 0.00000 -0.00118 -0.00118 -3.08890 D28 0.03994 -0.00007 0.00000 -0.00032 -0.00032 0.03963 D29 0.01597 -0.00017 0.00000 -0.00076 -0.00076 0.01521 D30 -3.13955 0.00002 0.00000 0.00010 0.00010 -3.13945 D31 -3.10361 -0.00001 0.00000 -0.00007 -0.00007 -3.10368 D32 -0.03518 -0.00000 0.00000 -0.00000 -0.00000 -0.03518 D33 0.02397 0.00016 0.00000 0.00072 0.00072 0.02470 D34 3.09240 0.00017 0.00000 0.00079 0.00079 3.09319 D35 3.09406 0.00018 0.00000 0.00082 0.00082 3.09488 D36 -0.06256 0.00063 0.00000 0.00288 0.00288 -0.05968 D37 0.02789 0.00007 0.00000 0.00034 0.00034 0.02823 D38 -3.12873 0.00052 0.00000 0.00241 0.00240 -3.12633 D39 -0.01694 -0.00006 0.00000 -0.00026 -0.00026 -0.01720 D40 3.13427 -0.00014 0.00000 -0.00064 -0.00064 3.13364 D41 3.14093 -0.00055 0.00000 -0.00251 -0.00251 3.13842 D42 0.00896 -0.00063 0.00000 -0.00288 -0.00289 0.00607 D43 2.84802 -0.00253 0.00000 -0.01164 -0.01164 2.83638 D44 -0.30177 -0.00261 0.00000 -0.01200 -0.01200 -0.31377 D45 -0.30381 -0.00243 0.00000 -0.01115 -0.01115 -0.31497 D46 2.82958 -0.00251 0.00000 -0.01151 -0.01152 2.81807 D47 3.12961 -0.00044 0.00000 -0.00201 -0.00201 3.12760 D48 -0.03342 -0.00088 0.00000 -0.00403 -0.00403 -0.03745 D49 -0.00404 -0.00036 0.00000 -0.00164 -0.00164 -0.00569 D50 3.11610 -0.00080 0.00000 -0.00366 -0.00366 3.11244 D51 -3.12765 0.00040 0.00000 0.00183 0.00183 -3.12583 D52 0.01202 0.00038 0.00000 0.00173 0.00173 0.01374 D53 0.00586 0.00032 0.00000 0.00148 0.00148 0.00734 D54 -3.13766 0.00030 0.00000 0.00138 0.00138 -3.13628 D55 -0.00129 0.00016 0.00000 0.00072 0.00072 -0.00057 D56 3.12865 0.00018 0.00000 0.00082 0.00082 3.12947 D57 -3.12217 0.00058 0.00000 0.00269 0.00269 -3.11948 D58 0.00777 0.00061 0.00000 0.00278 0.00279 0.01056 D59 0.00477 0.00007 0.00000 0.00033 0.00033 0.00510 D60 3.14059 -0.00011 0.00000 -0.00051 -0.00050 3.14008 D61 -3.12515 0.00004 0.00000 0.00020 0.00020 -3.12495 D62 0.01067 -0.00014 0.00000 -0.00064 -0.00064 0.01003 D63 0.00504 -0.00006 0.00000 -0.00025 -0.00025 0.00479 D64 3.13368 0.00005 0.00000 0.00023 0.00023 3.13391 D65 3.13475 -0.00001 0.00000 -0.00007 -0.00007 3.13469 D66 -0.01979 0.00009 0.00000 0.00041 0.00041 -0.01938 D67 -0.00298 -0.00009 0.00000 -0.00043 -0.00043 -0.00340 D68 3.13896 -0.00013 0.00000 -0.00058 -0.00058 3.13838 D69 -3.13876 0.00009 0.00000 0.00042 0.00042 -3.13834 D70 0.00318 0.00006 0.00000 0.00027 0.00027 0.00345 D71 -0.00245 -0.00011 0.00000 -0.00048 -0.00048 -0.00293 D72 3.14105 -0.00008 0.00000 -0.00038 -0.00038 3.14067 D73 3.13880 -0.00007 0.00000 -0.00033 -0.00033 3.13847 D74 -0.00089 -0.00005 0.00000 -0.00023 -0.00023 -0.00112 Item Value Threshold Converged? Maximum Force 0.010879 0.000450 NO RMS Force 0.001555 0.000300 NO Maximum Displacement 0.069546 0.001800 NO RMS Displacement 0.016337 0.001200 NO Predicted change in Energy=-2.730058D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 6.852623 -5.060604 2.058778 2 6 0 7.007533 -4.847758 3.558970 3 8 0 6.529250 -6.390516 1.748348 4 8 0 2.851730 -1.844695 0.141519 5 6 0 3.662751 -2.639501 0.576334 6 7 0 5.007482 -2.284363 0.570593 7 6 0 6.088000 -2.987378 1.020947 8 8 0 7.214693 -2.537122 1.005416 9 7 0 5.771015 -4.240268 1.505054 10 6 0 4.465864 -4.677104 1.549575 11 6 0 3.397954 -3.986201 1.119807 12 1 0 7.749659 -4.753865 1.543793 13 1 0 7.242684 -3.811191 3.768436 14 1 0 7.818281 -5.460571 3.943322 15 1 0 5.207859 -1.373586 0.212287 16 1 0 4.370297 -5.655065 1.959518 17 6 0 2.014549 -4.547406 1.199522 18 1 0 6.095807 -5.119885 4.080118 19 1 0 7.230337 -6.963642 2.036977 20 6 0 1.826842 -5.919606 1.365954 21 6 0 0.561564 -6.479222 1.461021 22 6 0 -0.553105 -5.650177 1.389256 23 6 0 -0.374218 -4.293652 1.219372 24 6 0 0.891484 -3.727914 1.121371 25 1 0 2.666093 -6.589014 1.404052 26 1 0 -1.542086 -6.069451 1.460012 27 1 0 -1.237312 -3.653795 1.161019 28 1 0 0.993538 -2.673488 0.989298 29 7 0 0.410267 -7.828201 1.609505 30 1 0 1.193733 -8.431004 1.656245 31 1 0 -0.489167 -8.234755 1.684582 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.523114 0.000000 3 O 1.403426 2.426357 0.000000 4 O 5.479516 6.161822 6.063872 0.000000 5 C 4.270207 4.996007 4.864211 1.215950 0.000000 6 N 3.650583 4.416061 4.534686 2.241579 1.390848 7 C 2.441312 3.278432 3.507871 3.542960 2.490087 8 O 2.758374 3.450014 3.983770 4.501246 3.579230 9 N 1.466096 2.473174 2.292963 4.015000 2.805309 10 C 2.470421 3.244514 2.689396 3.551140 2.396668 11 C 3.737746 4.440817 3.997600 2.416910 1.476170 12 H 1.078875 2.149536 2.051797 5.866801 4.702056 13 H 2.153163 1.083349 3.353008 6.025123 4.937438 14 H 2.154988 1.086544 2.710038 7.224603 6.046774 15 H 4.439468 5.148688 5.410651 2.403809 2.030378 16 H 2.554443 3.188260 2.290537 4.486656 3.392262 17 C 4.940511 5.530560 4.907218 3.020743 2.597120 18 H 2.159190 1.084847 2.690637 6.063288 4.934427 19 H 1.940282 2.615926 0.950422 6.997755 5.793042 20 C 5.145519 5.726931 4.741374 4.376589 3.840982 21 C 6.476667 6.972344 5.975257 5.335240 5.014328 22 C 7.459267 7.906628 7.129992 5.256561 5.243896 23 C 7.315740 7.763439 7.234260 4.191169 4.409856 24 C 6.179804 6.678473 6.266335 2.889496 3.026818 25 H 4.504636 5.150121 3.883545 4.912943 4.156572 26 H 8.476287 8.887865 8.082863 6.236394 6.295694 27 H 8.260274 8.669093 8.255548 4.586119 5.037982 28 H 6.416462 6.891937 6.710929 2.204201 2.701183 29 N 7.026051 7.497157 6.287142 6.627071 6.210370 30 H 6.598838 7.089448 5.713126 6.958650 6.387781 31 H 8.007318 8.437155 7.256959 7.373975 7.055033 6 7 8 9 10 6 N 0.000000 7 C 1.365492 0.000000 8 O 2.263789 1.213428 0.000000 9 N 2.298209 1.380062 2.287913 0.000000 10 C 2.641395 2.401239 3.525860 1.377036 0.000000 11 C 2.405923 2.871196 4.084165 2.417516 1.342564 12 H 3.816425 2.480918 2.343072 2.044582 3.284697 13 H 4.189694 3.092031 3.042748 2.733645 3.658399 14 H 5.418873 4.201289 4.188336 3.409631 4.193154 15 H 0.999024 2.008209 2.451581 3.194723 3.640347 16 H 3.700912 3.308772 4.326946 2.042107 1.064703 17 C 3.804544 4.365613 5.578567 3.781365 2.479577 18 H 4.641272 3.729098 4.168497 2.740469 3.042436 19 H 5.383959 4.260037 4.545155 3.135175 3.620514 20 C 4.895310 5.184058 6.371822 4.289059 2.922664 21 C 6.177045 6.551956 7.746731 5.670382 4.301050 22 C 6.551262 7.164525 8.377178 6.480413 5.114941 23 C 5.781077 6.595907 7.792479 6.152102 4.866463 24 C 4.396434 5.249977 6.435402 4.921336 3.722971 25 H 4.970591 4.982770 6.104629 3.894529 2.629782 26 H 7.616744 8.240762 9.453316 7.538527 6.167829 27 H 6.420389 7.356897 8.526872 7.041233 5.807267 28 H 4.054439 5.104221 6.222670 5.054216 4.047893 29 N 7.276528 7.484425 8.640639 6.451495 5.136231 30 H 7.314677 7.347823 8.450643 6.207788 4.980962 31 H 8.176875 8.440053 9.605922 7.428192 6.101429 11 12 13 14 15 11 C 0.000000 12 H 4.439190 0.000000 13 H 4.672024 2.468743 0.000000 14 H 5.448421 2.502374 1.755663 0.000000 15 H 3.305314 4.433953 4.767455 6.118690 0.000000 16 H 2.106103 3.522085 3.862987 3.982700 4.699509 17 C 1.495030 5.749142 5.871518 6.484259 4.609229 18 H 4.162582 3.049942 1.767811 1.761164 5.457410 19 H 4.938979 2.322937 3.596672 2.497809 6.218410 20 C 2.503405 6.039068 6.288774 6.538416 5.781740 21 C 3.791661 7.392727 7.555126 7.736886 7.015334 22 C 4.295613 8.352433 8.355638 8.754387 7.270708 23 C 3.785990 8.143367 8.046595 8.711982 6.379702 24 C 2.519744 6.947344 6.881253 7.677632 5.000039 25 H 2.718649 5.406473 5.852504 5.853744 5.922969 26 H 5.372120 9.384792 9.359527 9.703300 8.316834 27 H 4.647353 9.062137 8.873203 9.644139 6.902150 28 H 2.742529 7.090882 6.933239 7.941738 4.478169 29 N 4.891528 7.957546 8.214577 8.119793 8.162791 30 H 4.990254 7.517590 7.898976 7.611755 8.246536 31 H 5.786095 8.945092 9.148327 9.044982 9.038772 16 17 18 19 20 16 H 0.000000 17 C 2.711835 0.000000 18 H 2.785812 5.028144 0.000000 19 H 3.146141 5.808956 2.976747 0.000000 20 C 2.625160 1.394943 5.121553 5.544190 0.000000 21 C 3.928636 2.431350 6.271787 6.711104 1.386772 22 C 4.956319 2.800884 7.192355 7.920019 2.395262 23 C 4.991160 2.402289 7.122341 8.101023 2.740415 24 C 4.064301 1.392462 6.146279 7.175606 2.395460 25 H 2.021167 2.152790 4.591580 4.623123 1.074198 26 H 5.947898 3.877387 8.130439 8.836734 3.373570 27 H 6.007325 3.372628 8.027776 9.133645 3.816403 28 H 4.607996 2.144348 6.447571 7.642036 3.372469 29 N 4.530658 3.674973 6.764929 6.887927 2.389296 30 H 4.229464 3.995581 6.392886 6.224041 2.606188 31 H 5.508610 4.483350 7.668304 7.831389 3.290188 21 22 23 24 25 21 C 0.000000 22 C 1.391026 0.000000 23 C 2.389728 1.378775 0.000000 24 C 2.791757 2.419440 1.389843 0.000000 25 H 2.108160 3.353336 3.813958 3.378615 0.000000 26 H 2.143189 1.076513 2.138992 3.394073 4.240500 27 H 3.362885 2.122680 1.075990 2.130455 4.889902 28 H 3.859111 3.378276 2.132750 1.067555 4.277944 29 N 1.365534 2.391733 3.641518 4.157186 2.581965 30 H 2.060874 3.294803 4.446010 4.743047 2.371575 31 H 2.058133 2.602182 3.970129 4.747106 3.569709 26 27 28 29 30 26 H 0.000000 27 H 2.453096 0.000000 28 H 4.264215 2.442782 0.000000 29 N 2.631964 4.510136 5.224551 0.000000 30 H 3.619412 5.383025 5.799473 0.989634 0.000000 31 H 2.418184 4.671085 5.797373 0.989901 1.694541 31 31 H 0.000000 Stoichiometry C12H13N3O3 Framework group C1[X(C12H13N3O3)] Deg. of freedom 87 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 -2.980800 1.479880 -0.035358 2 6 0 -3.277130 1.850252 1.412015 3 8 0 -2.298634 2.504291 -0.709773 4 8 0 0.134288 -3.025480 -0.187210 5 6 0 -0.462127 -1.966201 -0.159777 6 7 0 -1.849987 -1.984563 -0.249025 7 6 0 -2.731014 -0.941803 -0.217186 8 8 0 -3.933627 -1.099591 -0.252325 9 7 0 -2.123527 0.293960 -0.125432 10 6 0 -0.754475 0.409156 -0.032397 11 6 0 0.116377 -0.612488 -0.050817 12 1 0 -3.894130 1.224212 -0.549589 13 1 0 -3.790600 1.036513 1.909830 14 1 0 -3.918416 2.726477 1.451533 15 1 0 -2.262286 -2.891980 -0.317236 16 1 0 -0.428385 1.419606 0.046658 17 6 0 1.591539 -0.389801 0.046252 18 1 0 -2.359200 2.073326 1.945434 19 1 0 -2.839091 3.285814 -0.730496 20 6 0 2.125448 0.871820 -0.216653 21 6 0 3.485573 1.125358 -0.122244 22 6 0 4.343159 0.093744 0.245551 23 6 0 3.822100 -1.156870 0.501442 24 6 0 2.460123 -1.416902 0.406219 25 1 0 1.492694 1.683967 -0.523153 26 1 0 5.401689 0.274198 0.321925 27 1 0 4.486852 -1.954749 0.782950 28 1 0 2.090708 -2.397432 0.610587 29 7 0 3.979379 2.367865 -0.399758 30 1 0 3.382152 3.109891 -0.668259 31 1 0 4.948098 2.558674 -0.328487 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7030428 0.2634800 0.2002618 Standard basis: 6-31G(d) (6D, 7F) There are 296 symmetry adapted cartesian basis functions of A symmetry. There are 296 symmetry adapted basis functions of A symmetry. 296 basis functions, 556 primitive gaussians, 296 cartesian basis functions 65 alpha electrons 65 beta electrons nuclear repulsion energy 1295.1269725591 Hartrees. NAtoms= 31 NActive= 31 NUniq= 31 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= 296 RedAO= T EigKep= 3.83D-04 NBF= 296 NBsUse= 296 1.00D-06 EigRej= -1.00D+00 NBFU= 296 Initial guess from the checkpoint file: "gau.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999998 0.000539 0.000273 -0.001791 Ang= 0.22 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -849.960898604 A.U. after 13 cycles NFock= 13 Conv=0.89D-08 -V/T= 2.0017 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 -0.000442231 -0.001641761 -0.000759868 2 6 -0.000393694 -0.000497326 -0.001058438 3 8 0.002631739 0.002971247 0.001709218 4 8 0.026248464 -0.022737438 0.012820141 5 6 -0.019311057 0.018077065 -0.012776048 6 7 -0.000921284 0.000189293 0.000274903 7 6 0.018085804 0.003171404 0.002094566 8 8 -0.025507705 -0.011496252 0.000505085 9 7 0.002414355 0.006261755 -0.002260959 10 6 0.000390420 0.004179346 -0.000865509 11 6 0.000767755 0.002085472 0.000727730 12 1 -0.000842645 -0.000364935 0.000131273 13 1 -0.000118088 -0.000131460 -0.000299325 14 1 -0.000154696 0.000025999 -0.000227507 15 1 0.000122866 -0.000492414 0.000215677 16 1 -0.000449995 -0.001124872 0.001643765 17 6 -0.000758724 0.000918705 -0.001129422 18 1 0.000150124 0.000036393 -0.000118614 19 1 -0.002185053 0.002504495 -0.000821060 20 6 0.003176890 0.001053314 -0.001099577 21 6 0.000381006 0.003167833 -0.000486734 22 6 -0.002699211 0.005054799 -0.000381166 23 6 0.002164114 -0.000162596 0.000247079 24 6 -0.002694748 -0.000939723 0.002464573 25 1 0.000577403 -0.000324249 -0.001455171 26 1 0.000108597 0.000169724 -0.000243314 27 1 0.000163791 0.000046820 0.000024398 28 1 -0.000173224 -0.000266634 -0.000395654 29 7 -0.000681798 -0.007465585 0.001436984 30 1 0.000978014 -0.001357872 0.000071579 31 1 -0.001027190 -0.000910547 0.000011396 ------------------------------------------------------------------- Cartesian Forces: Max 0.026248464 RMS 0.006236516 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.036954049 RMS 0.004088458 Search for a local minimum. Step number 23 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 13 14 15 16 17 18 19 20 21 22 23 6 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 1 1 0 ITU= 1 1 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00876367 RMS(Int)= 0.00002213 Iteration 2 RMS(Cart)= 0.00003770 RMS(Int)= 0.00000052 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000052 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87827 -0.00181 0.00000 -0.00245 -0.00245 2.87582 R2 2.65209 -0.00549 0.00000 -0.00743 -0.00743 2.64466 R3 2.77052 -0.00317 0.00000 -0.00429 -0.00429 2.76623 R4 2.03878 -0.00087 0.00000 -0.00117 -0.00117 2.03761 R5 2.04723 -0.00021 0.00000 -0.00028 -0.00028 2.04695 R6 2.05327 -0.00021 0.00000 -0.00028 -0.00028 2.05299 R7 2.05006 -0.00019 0.00000 -0.00026 -0.00026 2.04980 R8 1.79604 -0.00337 0.00000 -0.00456 -0.00456 1.79148 R9 2.29781 -0.03695 0.00000 -0.05000 -0.05000 2.24781 R10 2.62832 -0.00470 0.00000 -0.00636 -0.00636 2.62196 R11 2.78956 -0.00262 0.00000 -0.00354 -0.00354 2.78601 R12 2.58041 -0.00462 0.00000 -0.00625 -0.00625 2.57415 R13 1.88788 -0.00050 0.00000 -0.00068 -0.00068 1.88720 R14 2.29305 -0.02796 0.00000 -0.03783 -0.03783 2.25522 R15 2.60794 -0.01093 0.00000 -0.01479 -0.01479 2.59315 R16 2.60222 -0.00209 0.00000 -0.00282 -0.00282 2.59940 R17 2.53708 -0.00259 0.00000 -0.00350 -0.00350 2.53358 R18 2.01200 0.00171 0.00000 0.00231 0.00231 2.01431 R19 2.82520 0.00078 0.00000 0.00106 0.00106 2.82625 R20 2.63606 0.00126 0.00000 0.00170 0.00170 2.63776 R21 2.63137 0.00009 0.00000 0.00013 0.00013 2.63150 R22 2.62062 0.00371 0.00000 0.00502 0.00503 2.62564 R23 2.02994 0.00060 0.00000 0.00081 0.00081 2.03075 R24 2.62866 0.00465 0.00000 0.00629 0.00629 2.63495 R25 2.58048 0.00986 0.00000 0.01334 0.01334 2.59383 R26 2.60551 -0.00102 0.00000 -0.00138 -0.00138 2.60412 R27 2.03432 -0.00018 0.00000 -0.00025 -0.00025 2.03407 R28 2.62642 -0.00252 0.00000 -0.00341 -0.00341 2.62301 R29 2.03333 -0.00010 0.00000 -0.00014 -0.00014 2.03318 R30 2.01739 -0.00023 0.00000 -0.00031 -0.00031 2.01707 R31 1.87014 0.00160 0.00000 0.00217 0.00217 1.87231 R32 1.87064 0.00131 0.00000 0.00177 0.00177 1.87241 A1 1.95382 0.00006 0.00000 0.00008 0.00008 1.95390 A2 1.94856 0.00031 0.00000 0.00042 0.00042 1.94898 A3 1.92395 0.00017 0.00000 0.00023 0.00023 1.92418 A4 1.85115 -0.00057 0.00000 -0.00077 -0.00077 1.85038 A5 1.93416 0.00004 0.00000 0.00005 0.00005 1.93421 A6 1.84838 -0.00003 0.00000 -0.00004 -0.00004 1.84834 A7 1.92434 -0.00035 0.00000 -0.00047 -0.00047 1.92387 A8 1.92356 -0.00018 0.00000 -0.00024 -0.00024 1.92331 A9 1.93118 0.00006 0.00000 0.00007 0.00007 1.93125 A10 1.88524 0.00026 0.00000 0.00035 0.00035 1.88559 A11 1.90662 0.00014 0.00000 0.00019 0.00019 1.90681 A12 1.89198 0.00009 0.00000 0.00012 0.00012 1.89210 A13 1.91165 -0.00107 0.00000 -0.00145 -0.00145 1.91020 A14 2.06746 -0.00316 0.00000 -0.00428 -0.00428 2.06318 A15 2.22475 0.00183 0.00000 0.00248 0.00248 2.22723 A16 1.99095 0.00133 0.00000 0.00180 0.00180 1.99274 A17 2.25524 -0.00130 0.00000 -0.00176 -0.00176 2.25348 A18 2.01328 0.00087 0.00000 0.00118 0.00118 2.01446 A19 2.01412 0.00044 0.00000 0.00059 0.00059 2.01471 A20 2.14062 0.00045 0.00000 0.00061 0.00061 2.14122 A21 1.98378 0.00178 0.00000 0.00240 0.00241 1.98618 A22 2.15871 -0.00222 0.00000 -0.00301 -0.00301 2.15570 A23 2.06123 -0.00184 0.00000 -0.00249 -0.00249 2.05875 A24 2.10543 0.00110 0.00000 0.00149 0.00149 2.10692 A25 2.11418 0.00074 0.00000 0.00100 0.00100 2.11518 A26 2.18990 -0.00013 0.00000 -0.00018 -0.00018 2.18972 A27 1.97024 0.00025 0.00000 0.00034 0.00034 1.97058 A28 2.12298 -0.00011 0.00000 -0.00015 -0.00015 2.12282 A29 2.03158 -0.00241 0.00000 -0.00326 -0.00326 2.02832 A30 2.12713 0.00382 0.00000 0.00517 0.00517 2.13230 A31 2.12444 -0.00141 0.00000 -0.00191 -0.00191 2.12253 A32 2.09455 -0.00199 0.00000 -0.00269 -0.00269 2.09186 A33 2.12046 0.00157 0.00000 0.00212 0.00212 2.12258 A34 2.06814 0.00042 0.00000 0.00057 0.00057 2.06871 A35 2.12694 -0.00026 0.00000 -0.00035 -0.00035 2.12659 A36 2.10844 -0.00014 0.00000 -0.00020 -0.00020 2.10824 A37 2.04759 0.00040 0.00000 0.00054 0.00054 2.04812 A38 2.07954 -0.00240 0.00000 -0.00325 -0.00324 2.07630 A39 2.10272 0.00082 0.00000 0.00111 0.00111 2.10383 A40 2.10087 0.00158 0.00000 0.00214 0.00214 2.10301 A41 2.08147 0.00063 0.00000 0.00085 0.00085 2.08233 A42 2.09515 -0.00018 0.00000 -0.00024 -0.00024 2.09491 A43 2.10654 -0.00045 0.00000 -0.00061 -0.00062 2.10593 A44 2.12625 0.00096 0.00000 0.00130 0.00130 2.12755 A45 2.08023 -0.00035 0.00000 -0.00047 -0.00047 2.07976 A46 2.07671 -0.00062 0.00000 -0.00083 -0.00083 2.07588 A47 2.08401 0.00064 0.00000 0.00087 0.00087 2.08487 A48 2.10729 -0.00018 0.00000 -0.00024 -0.00024 2.10705 A49 2.09189 -0.00047 0.00000 -0.00063 -0.00063 2.09126 A50 2.11666 0.00035 0.00000 0.00047 0.00047 2.11713 A51 2.11138 0.00020 0.00000 0.00027 0.00027 2.11165 A52 2.05508 -0.00055 0.00000 -0.00074 -0.00074 2.05434 D1 -3.12763 0.00024 0.00000 0.00032 0.00032 -3.12731 D2 1.07590 0.00025 0.00000 0.00034 0.00034 1.07624 D3 -1.01646 0.00022 0.00000 0.00030 0.00030 -1.01616 D4 -1.05524 -0.00024 0.00000 -0.00032 -0.00032 -1.05555 D5 -3.13489 -0.00023 0.00000 -0.00030 -0.00030 -3.13519 D6 1.05594 -0.00025 0.00000 -0.00034 -0.00034 1.05560 D7 0.99410 0.00002 0.00000 0.00003 0.00003 0.99414 D8 -1.08555 0.00003 0.00000 0.00005 0.00005 -1.08550 D9 3.10528 0.00000 0.00000 0.00001 0.00001 3.10529 D10 -1.07639 -0.00008 0.00000 -0.00011 -0.00011 -1.07651 D11 3.07759 -0.00012 0.00000 -0.00017 -0.00017 3.07743 D12 1.07932 0.00021 0.00000 0.00028 0.00028 1.07960 D13 1.59708 0.00021 0.00000 0.00029 0.00029 1.59737 D14 -1.47179 0.00014 0.00000 0.00019 0.00019 -1.47161 D15 -2.55355 0.00010 0.00000 0.00013 0.00013 -2.55342 D16 0.66075 0.00002 0.00000 0.00003 0.00003 0.66078 D17 -0.49728 -0.00014 0.00000 -0.00019 -0.00019 -0.49748 D18 2.71702 -0.00022 0.00000 -0.00030 -0.00030 2.71673 D19 3.11947 0.00011 0.00000 0.00014 0.00014 3.11961 D20 0.01534 -0.00004 0.00000 -0.00006 -0.00006 0.01528 D21 -0.03041 0.00013 0.00000 0.00018 0.00018 -0.03023 D22 -3.13454 -0.00002 0.00000 -0.00002 -0.00002 -3.13456 D23 -3.13475 -0.00002 0.00000 -0.00003 -0.00003 -3.13478 D24 -0.00241 0.00014 0.00000 0.00019 0.00019 -0.00222 D25 0.01603 -0.00003 0.00000 -0.00004 -0.00004 0.01599 D26 -3.13482 0.00014 0.00000 0.00019 0.00019 -3.13464 D27 -3.08890 -0.00028 0.00000 -0.00038 -0.00038 -3.08929 D28 0.03963 -0.00010 0.00000 -0.00014 -0.00014 0.03949 D29 0.01521 -0.00012 0.00000 -0.00017 -0.00017 0.01504 D30 -3.13945 0.00006 0.00000 0.00008 0.00008 -3.13937 D31 -3.10368 -0.00011 0.00000 -0.00014 -0.00014 -3.10382 D32 -0.03518 -0.00001 0.00000 -0.00002 -0.00002 -0.03520 D33 0.02470 0.00010 0.00000 0.00013 0.00013 0.02483 D34 3.09319 0.00019 0.00000 0.00026 0.00026 3.09345 D35 3.09488 0.00002 0.00000 0.00003 0.00003 3.09491 D36 -0.05968 0.00042 0.00000 0.00057 0.00058 -0.05910 D37 0.02823 0.00005 0.00000 0.00007 0.00007 0.02830 D38 -3.12633 0.00045 0.00000 0.00061 0.00061 -3.12572 D39 -0.01720 -0.00001 0.00000 -0.00001 -0.00001 -0.01721 D40 3.13364 -0.00020 0.00000 -0.00028 -0.00028 3.13336 D41 3.13842 -0.00044 0.00000 -0.00060 -0.00060 3.13782 D42 0.00607 -0.00064 0.00000 -0.00086 -0.00086 0.00521 D43 2.83638 -0.00262 0.00000 -0.00354 -0.00354 2.83284 D44 -0.31377 -0.00286 0.00000 -0.00387 -0.00387 -0.31764 D45 -0.31497 -0.00245 0.00000 -0.00331 -0.00331 -0.31828 D46 2.81807 -0.00269 0.00000 -0.00364 -0.00364 2.81443 D47 3.12760 -0.00046 0.00000 -0.00062 -0.00062 3.12699 D48 -0.03745 -0.00087 0.00000 -0.00118 -0.00118 -0.03863 D49 -0.00569 -0.00022 0.00000 -0.00030 -0.00030 -0.00599 D50 3.11244 -0.00064 0.00000 -0.00087 -0.00087 3.11157 D51 -3.12583 0.00047 0.00000 0.00063 0.00063 -3.12519 D52 0.01374 0.00045 0.00000 0.00061 0.00061 0.01435 D53 0.00734 0.00022 0.00000 0.00029 0.00029 0.00763 D54 -3.13628 0.00020 0.00000 0.00027 0.00027 -3.13601 D55 -0.00057 0.00010 0.00000 0.00014 0.00014 -0.00043 D56 3.12947 0.00014 0.00000 0.00019 0.00019 3.12966 D57 -3.11948 0.00051 0.00000 0.00069 0.00069 -3.11879 D58 0.01056 0.00055 0.00000 0.00075 0.00075 0.01131 D59 0.00510 0.00004 0.00000 0.00006 0.00006 0.00516 D60 3.14008 -0.00010 0.00000 -0.00014 -0.00014 3.13994 D61 -3.12495 0.00001 0.00000 0.00001 0.00001 -3.12494 D62 0.01003 -0.00014 0.00000 -0.00019 -0.00019 0.00984 D63 0.00479 -0.00005 0.00000 -0.00007 -0.00007 0.00472 D64 3.13391 0.00009 0.00000 0.00012 0.00012 3.13403 D65 3.13469 -0.00004 0.00000 -0.00005 -0.00005 3.13464 D66 -0.01938 0.00011 0.00000 0.00015 0.00015 -0.01923 D67 -0.00340 -0.00006 0.00000 -0.00009 -0.00009 -0.00349 D68 3.13838 -0.00009 0.00000 -0.00012 -0.00012 3.13827 D69 -3.13834 0.00008 0.00000 0.00011 0.00011 -3.13823 D70 0.00345 0.00006 0.00000 0.00008 0.00008 0.00353 D71 -0.00293 -0.00007 0.00000 -0.00010 -0.00010 -0.00303 D72 3.14067 -0.00006 0.00000 -0.00008 -0.00008 3.14059 D73 3.13847 -0.00005 0.00000 -0.00007 -0.00007 3.13840 D74 -0.00112 -0.00004 0.00000 -0.00005 -0.00005 -0.00117 Item Value Threshold Converged? Maximum Force 0.036954 0.000450 NO RMS Force 0.004088 0.000300 NO Maximum Displacement 0.059496 0.001800 NO RMS Displacement 0.008757 0.001200 NO Predicted change in Energy=-1.379280D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 6.847518 -5.057564 2.057764 2 6 0 7.003138 -4.843658 3.556416 3 8 0 6.523677 -6.383712 1.749463 4 8 0 2.883214 -1.855515 0.147151 5 6 0 3.669960 -2.638369 0.575005 6 7 0 5.012533 -2.288250 0.570361 7 6 0 6.086353 -2.994360 1.021869 8 8 0 7.196848 -2.557501 1.008215 9 7 0 5.767654 -4.238876 1.504201 10 6 0 4.463196 -4.673068 1.548695 11 6 0 3.398179 -3.981691 1.118300 12 1 0 7.743891 -4.752106 1.542164 13 1 0 7.238979 -3.807089 3.764318 14 1 0 7.813633 -5.456625 3.940630 15 1 0 5.217178 -1.378937 0.211748 16 1 0 4.365373 -5.651307 1.960614 17 6 0 2.014295 -4.543075 1.198922 18 1 0 6.091635 -5.114680 4.078241 19 1 0 7.223306 -6.954697 2.037933 20 6 0 1.830240 -5.916963 1.363048 21 6 0 0.563948 -6.480533 1.460069 22 6 0 -0.552608 -5.648150 1.391791 23 6 0 -0.373816 -4.292080 1.224132 24 6 0 0.889441 -3.725564 1.124662 25 1 0 2.671667 -6.584539 1.397250 26 1 0 -1.541696 -6.066673 1.463518 27 1 0 -1.237108 -3.652359 1.168654 28 1 0 0.989427 -2.670894 0.994296 29 7 0 0.413579 -7.836919 1.607120 30 1 0 1.198387 -8.440070 1.651115 31 1 0 -0.486019 -8.245178 1.683336 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521818 0.000000 3 O 1.399496 2.422133 0.000000 4 O 5.442359 6.125836 6.027018 0.000000 5 C 4.260041 4.986200 4.852900 1.189492 0.000000 6 N 3.639868 4.405581 4.521797 2.213677 1.387482 7 C 2.430897 3.268688 3.494044 3.510300 2.483017 8 O 2.733844 3.428901 3.955059 4.454397 3.554314 9 N 1.463827 2.470581 2.287366 3.980200 2.797382 10 C 2.468193 3.242121 2.685552 3.521261 2.391087 11 C 3.733368 4.436568 3.992094 2.393521 1.474295 12 H 1.078254 2.148094 2.047933 5.827734 4.690436 13 H 2.151571 1.083199 3.348176 5.988759 4.927019 14 H 2.153558 1.086393 2.706417 7.188012 6.036557 15 H 4.426971 5.136219 5.396227 2.383000 2.027809 16 H 2.554018 3.186956 2.288947 4.460211 3.388407 17 C 4.935823 5.526001 4.901588 3.014005 2.599693 18 H 2.157997 1.084709 2.687064 6.030721 4.926387 19 H 1.934095 2.609742 0.948008 6.957954 5.779023 20 C 5.137536 5.720291 4.732391 4.368355 3.841192 21 C 6.470342 6.966864 5.967537 5.337934 5.019250 22 C 7.453467 7.900767 7.123398 5.266696 5.249381 23 C 7.309485 7.756497 7.226778 4.207729 4.416814 24 C 6.176049 6.673894 6.261050 2.903057 3.035687 25 H 4.495071 5.143375 3.873289 4.896036 4.152701 26 H 8.470557 8.882015 8.076666 6.248720 6.301117 27 H 8.253865 8.661539 8.247873 4.609682 5.045781 28 H 6.414389 6.888402 6.706953 2.229109 2.713323 29 N 7.023066 7.495442 6.282147 6.633838 6.220466 30 H 6.596923 7.089393 5.709379 6.961101 6.397376 31 H 8.005113 8.436009 7.252949 7.385078 7.066601 6 7 8 9 10 6 N 0.000000 7 C 1.362183 0.000000 8 O 2.243979 1.193411 0.000000 9 N 2.290678 1.372236 2.261773 0.000000 10 C 2.635577 2.393793 3.498656 1.375541 0.000000 11 C 2.402940 2.865380 4.058364 2.414431 1.340711 12 H 3.804642 2.471398 2.323930 2.042145 3.281653 13 H 4.179150 3.083845 3.026442 2.731184 3.655664 14 H 5.407724 4.191110 4.169460 3.406630 4.190554 15 H 0.998665 2.005331 2.437717 3.186331 3.634173 16 H 3.696183 3.301875 4.300691 2.041976 1.065925 17 C 3.803782 4.360221 5.553173 3.778020 2.477167 18 H 4.632320 3.719838 4.145567 2.738190 3.040631 19 H 5.368148 4.243738 4.516232 3.127216 3.614331 20 C 4.891104 5.174216 6.341322 4.282421 2.917910 21 C 6.177113 6.545409 7.719437 5.666174 4.298711 22 C 6.552440 7.159277 8.351844 6.476450 5.112113 23 C 5.784073 6.592327 7.769835 6.148083 4.862837 24 C 4.401478 5.249107 6.415708 4.919807 3.721464 25 H 4.962005 4.968941 6.070061 3.885706 2.624163 26 H 7.617882 8.235368 9.427817 7.534527 6.165072 27 H 6.424699 7.354427 8.506237 7.037278 5.803425 28 H 4.063437 5.107254 6.208472 5.054703 4.047608 29 N 7.281001 7.481528 8.616477 6.451560 5.139335 30 H 7.318513 7.344653 8.426119 6.208851 4.985958 31 H 8.182773 8.438287 9.582896 7.429062 6.105147 11 12 13 14 15 11 C 0.000000 12 H 4.433781 0.000000 13 H 4.667295 2.466974 0.000000 14 H 5.444007 2.500770 1.755643 0.000000 15 H 3.302260 4.419564 4.754403 6.105217 0.000000 16 H 2.105368 3.521085 3.861619 3.981063 4.694384 17 C 1.495589 5.743673 5.866878 6.479496 4.609202 18 H 4.159281 3.048458 1.767694 1.761006 5.447037 19 H 4.931135 2.316938 3.589999 2.492582 6.200693 20 C 2.502721 6.029945 6.282684 6.531220 5.778453 21 C 3.793927 7.385511 7.550689 7.730427 7.016917 22 C 4.296580 8.346101 8.350283 8.747986 7.273865 23 C 3.786223 8.136949 8.040051 8.704588 6.385181 24 C 2.521786 6.943456 6.876850 7.672724 5.006932 25 H 2.716698 5.395022 5.846159 5.846434 5.914670 26 H 5.372959 9.378507 9.354125 9.696929 8.320106 27 H 4.647244 9.055788 8.865972 9.636137 6.909553 28 H 2.745114 7.089033 6.929709 7.937945 4.489478 29 N 4.899955 7.953223 8.214567 8.116149 8.168669 30 H 5.000012 7.513759 7.900563 7.609489 8.251185 31 H 5.795134 8.941638 9.148918 9.041882 9.046396 16 17 18 19 20 16 H 0.000000 17 C 2.708490 0.000000 18 H 2.784294 5.024133 0.000000 19 H 3.142067 5.801177 2.971397 0.000000 20 C 2.618121 1.395844 5.116191 5.533310 0.000000 21 C 3.922881 2.434224 6.267032 6.701179 1.389431 22 C 4.950769 2.801317 7.186624 7.911347 2.398135 23 C 4.984959 2.401397 7.115101 8.091234 2.741789 24 C 4.060715 1.392529 6.141343 7.167929 2.396698 25 H 2.014185 2.153844 4.587415 4.611389 1.074629 26 H 5.942483 3.877684 8.124703 8.828579 3.376753 27 H 6.000899 3.371337 8.019635 9.123579 3.817701 28 H 4.605827 2.144129 6.443239 7.635535 3.373412 29 N 4.529739 3.684877 6.764417 6.880138 2.398485 30 H 4.231170 4.007088 6.394767 6.217364 2.616924 31 H 5.508271 4.493527 7.668188 7.824626 3.299731 21 22 23 24 25 21 C 0.000000 22 C 1.394354 0.000000 23 C 2.392571 1.378043 0.000000 24 C 2.794333 2.418099 1.388039 0.000000 25 H 2.111218 3.357500 3.815797 3.379996 0.000000 26 H 2.145933 1.076383 2.137857 3.392056 4.245586 27 H 3.365604 2.121676 1.075915 2.128263 4.891672 28 H 3.861518 3.376377 2.130610 1.067390 4.278892 29 N 1.372595 2.402206 3.651377 4.166827 2.590649 30 H 2.068525 3.305760 4.456452 4.753859 2.382855 31 H 2.065490 2.614189 3.981261 4.757196 3.579182 26 27 28 29 30 26 H 0.000000 27 H 2.451251 0.000000 28 H 4.261228 2.439494 0.000000 29 N 2.641494 4.519686 5.234020 0.000000 30 H 3.629912 5.393197 5.810204 0.990783 0.000000 31 H 2.430773 4.682202 5.807267 0.990838 1.695949 31 31 H 0.000000 Stoichiometry C12H13N3O3 Framework group C1[X(C12H13N3O3)] Deg. of freedom 87 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 -2.974532 1.478035 -0.033568 2 6 0 -3.271158 1.846806 1.412790 3 8 0 -2.291871 2.499135 -0.704329 4 8 0 0.103188 -3.007722 -0.191336 5 6 0 -0.471350 -1.966588 -0.162422 6 7 0 -1.855895 -1.978791 -0.251838 7 6 0 -2.728463 -0.933301 -0.218410 8 8 0 -3.912234 -1.080510 -0.253706 9 7 0 -2.119948 0.293072 -0.124870 10 6 0 -0.752118 0.404327 -0.031178 11 6 0 0.114629 -0.618347 -0.050973 12 1 0 -3.887201 1.224483 -0.548717 13 1 0 -3.786134 1.033080 1.908743 14 1 0 -3.911090 2.723819 1.452599 15 1 0 -2.272992 -2.883483 -0.321792 16 1 0 -0.422677 1.414780 0.050367 17 6 0 1.590521 -0.397109 0.046916 18 1 0 -2.353460 2.067831 1.947179 19 1 0 -2.830544 3.278987 -0.723905 20 6 0 2.123000 0.865537 -0.218742 21 6 0 3.485348 1.121437 -0.123656 22 6 0 4.342442 0.086399 0.248240 23 6 0 3.819976 -1.162522 0.505590 24 6 0 2.459911 -1.422652 0.409623 25 1 0 1.488851 1.676040 -0.528204 26 1 0 5.401040 0.265179 0.325762 27 1 0 4.483845 -1.960232 0.789368 28 1 0 2.091156 -2.402917 0.615586 29 7 0 3.981789 2.369897 -0.404568 30 1 0 3.384401 3.112415 -0.675574 31 1 0 4.951286 2.561418 -0.332769 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7060793 0.2640901 0.2008887 Standard basis: 6-31G(d) (6D, 7F) There are 296 symmetry adapted cartesian basis functions of A symmetry. There are 296 symmetry adapted basis functions of A symmetry. 296 basis functions, 556 primitive gaussians, 296 cartesian basis functions 65 alpha electrons 65 beta electrons nuclear repulsion energy 1297.8934511287 Hartrees. NAtoms= 31 NActive= 31 NUniq= 31 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= 296 RedAO= T EigKep= 3.84D-04 NBF= 296 NBsUse= 296 1.00D-06 EigRej= -1.00D+00 NBFU= 296 Initial guess from the checkpoint file: "gau.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000377 -0.000036 0.000867 Ang= -0.11 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -849.962307172 A.U. after 12 cycles NFock= 12 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 -0.000522871 -0.000408389 -0.000562744 2 6 -0.000127825 -0.000295009 -0.000461287 3 8 0.000726311 0.001323078 0.000550759 4 8 -0.008302338 0.007265650 -0.003910854 5 6 0.005288662 -0.007148421 0.000893581 6 7 0.001176010 0.000800849 0.000040079 7 6 -0.006672617 -0.003419907 0.001000464 8 8 0.009147651 0.002963291 -0.000234912 9 7 -0.000058248 -0.000656838 0.000381363 10 6 -0.000108101 0.000960545 0.000591968 11 6 0.000401264 -0.000674487 0.001883256 12 1 -0.000317798 -0.000294650 0.000083703 13 1 -0.000069218 -0.000043247 -0.000102522 14 1 -0.000033822 -0.000003697 -0.000045623 15 1 -0.000016534 -0.000371011 0.000155913 16 1 -0.000281107 -0.000188460 0.001309169 17 6 -0.000150747 0.000319440 -0.001151553 18 1 0.000063285 0.000022448 -0.000058025 19 1 -0.000396561 0.000529668 -0.000124385 20 6 0.000605007 -0.000176471 -0.001006158 21 6 -0.000082139 0.000859924 -0.000211287 22 6 -0.000560024 0.001461839 -0.000007294 23 6 0.000891555 -0.000028066 0.000218826 24 6 -0.000735506 -0.000616193 0.002195862 25 1 0.000125994 -0.000089132 -0.001485338 26 1 0.000073896 0.000062606 -0.000218957 27 1 0.000013891 0.000008117 0.000029808 28 1 -0.000000523 0.000229134 -0.000440495 29 7 -0.000047524 -0.001835269 0.000791933 30 1 0.000216698 -0.000329114 -0.000021101 31 1 -0.000246720 -0.000228230 -0.000084149 ------------------------------------------------------------------- Cartesian Forces: Max 0.009147651 RMS 0.002075172 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011679827 RMS 0.001368936 Search for a local minimum. Step number 24 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 13 14 15 16 17 18 19 20 21 22 23 24 6 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 1 1 ITU= 0 1 1 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.01131703 RMS(Int)= 0.00002696 Iteration 2 RMS(Cart)= 0.00004642 RMS(Int)= 0.00000053 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000053 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87582 -0.00072 0.00000 -0.00308 -0.00308 2.87274 R2 2.64466 -0.00193 0.00000 -0.00824 -0.00824 2.63642 R3 2.76623 -0.00124 0.00000 -0.00530 -0.00530 2.76094 R4 2.03761 -0.00039 0.00000 -0.00166 -0.00166 2.03595 R5 2.04695 -0.00008 0.00000 -0.00033 -0.00033 2.04662 R6 2.05299 -0.00004 0.00000 -0.00017 -0.00017 2.05282 R7 2.04980 -0.00009 0.00000 -0.00037 -0.00037 2.04943 R8 1.79148 -0.00065 0.00000 -0.00278 -0.00278 1.78870 R9 2.24781 0.01168 0.00000 0.05000 0.05000 2.29781 R10 2.62196 0.00289 0.00000 0.01238 0.01239 2.63435 R11 2.78601 0.00099 0.00000 0.00426 0.00426 2.79027 R12 2.57415 0.00180 0.00000 0.00771 0.00771 2.58186 R13 1.88720 -0.00040 0.00000 -0.00170 -0.00170 1.88550 R14 2.25522 0.00960 0.00000 0.04109 0.04109 2.29631 R15 2.59315 -0.00000 0.00000 -0.00001 -0.00001 2.59314 R16 2.59940 -0.00004 0.00000 -0.00019 -0.00019 2.59921 R17 2.53358 -0.00024 0.00000 -0.00102 -0.00102 2.53255 R18 2.01431 0.00070 0.00000 0.00302 0.00302 2.01732 R19 2.82625 -0.00004 0.00000 -0.00015 -0.00015 2.82610 R20 2.63776 0.00043 0.00000 0.00185 0.00185 2.63961 R21 2.63150 -0.00026 0.00000 -0.00113 -0.00113 2.63036 R22 2.62564 0.00083 0.00000 0.00356 0.00356 2.62920 R23 2.03075 0.00011 0.00000 0.00046 0.00046 2.03121 R24 2.63495 0.00109 0.00000 0.00466 0.00466 2.63960 R25 2.59383 0.00245 0.00000 0.01047 0.01047 2.60430 R26 2.60412 -0.00044 0.00000 -0.00187 -0.00187 2.60225 R27 2.03407 -0.00011 0.00000 -0.00046 -0.00046 2.03361 R28 2.62301 -0.00102 0.00000 -0.00437 -0.00437 2.61864 R29 2.03318 -0.00001 0.00000 -0.00003 -0.00003 2.03315 R30 2.01707 0.00028 0.00000 0.00120 0.00120 2.01827 R31 1.87231 0.00037 0.00000 0.00159 0.00159 1.87390 R32 1.87241 0.00031 0.00000 0.00133 0.00133 1.87375 A1 1.95390 -0.00013 0.00000 -0.00056 -0.00056 1.95333 A2 1.94898 0.00007 0.00000 0.00029 0.00029 1.94927 A3 1.92418 0.00011 0.00000 0.00047 0.00047 1.92465 A4 1.85038 -0.00002 0.00000 -0.00008 -0.00008 1.85030 A5 1.93421 -0.00004 0.00000 -0.00017 -0.00017 1.93404 A6 1.84834 0.00001 0.00000 0.00005 0.00005 1.84840 A7 1.92387 -0.00013 0.00000 -0.00054 -0.00054 1.92334 A8 1.92331 -0.00002 0.00000 -0.00009 -0.00009 1.92322 A9 1.93125 -0.00000 0.00000 -0.00001 -0.00001 1.93124 A10 1.88559 0.00009 0.00000 0.00037 0.00037 1.88596 A11 1.90681 0.00004 0.00000 0.00019 0.00019 1.90700 A12 1.89210 0.00002 0.00000 0.00010 0.00010 1.89220 A13 1.91020 -0.00032 0.00000 -0.00135 -0.00135 1.90885 A14 2.06318 0.00136 0.00000 0.00580 0.00580 2.06898 A15 2.22723 -0.00034 0.00000 -0.00146 -0.00146 2.22577 A16 1.99274 -0.00101 0.00000 -0.00434 -0.00434 1.98840 A17 2.25348 0.00011 0.00000 0.00048 0.00048 2.25396 A18 2.01446 0.00001 0.00000 0.00005 0.00005 2.01451 A19 2.01471 -0.00012 0.00000 -0.00051 -0.00051 2.01420 A20 2.14122 0.00088 0.00000 0.00377 0.00377 2.14500 A21 1.98618 -0.00066 0.00000 -0.00281 -0.00281 1.98337 A22 2.15570 -0.00022 0.00000 -0.00095 -0.00095 2.15475 A23 2.05875 -0.00064 0.00000 -0.00274 -0.00274 2.05600 A24 2.10692 -0.00008 0.00000 -0.00033 -0.00033 2.10659 A25 2.11518 0.00072 0.00000 0.00308 0.00308 2.11826 A26 2.18972 0.00036 0.00000 0.00155 0.00155 2.19127 A27 1.97058 -0.00008 0.00000 -0.00036 -0.00036 1.97022 A28 2.12282 -0.00027 0.00000 -0.00117 -0.00117 2.12165 A29 2.02832 0.00048 0.00000 0.00205 0.00205 2.03037 A30 2.13230 -0.00008 0.00000 -0.00033 -0.00033 2.13197 A31 2.12253 -0.00040 0.00000 -0.00172 -0.00172 2.12081 A32 2.09186 -0.00009 0.00000 -0.00039 -0.00039 2.09147 A33 2.12258 -0.00005 0.00000 -0.00022 -0.00022 2.12236 A34 2.06871 0.00014 0.00000 0.00061 0.00061 2.06932 A35 2.12659 -0.00016 0.00000 -0.00069 -0.00069 2.12590 A36 2.10824 -0.00010 0.00000 -0.00041 -0.00041 2.10783 A37 2.04812 0.00025 0.00000 0.00107 0.00107 2.04919 A38 2.07630 -0.00067 0.00000 -0.00288 -0.00288 2.07341 A39 2.10383 0.00013 0.00000 0.00056 0.00056 2.10438 A40 2.10301 0.00054 0.00000 0.00233 0.00233 2.10533 A41 2.08233 0.00022 0.00000 0.00093 0.00093 2.08326 A42 2.09491 -0.00006 0.00000 -0.00025 -0.00025 2.09466 A43 2.10593 -0.00016 0.00000 -0.00068 -0.00068 2.10524 A44 2.12755 0.00028 0.00000 0.00118 0.00118 2.12873 A45 2.07976 -0.00013 0.00000 -0.00054 -0.00054 2.07922 A46 2.07588 -0.00015 0.00000 -0.00064 -0.00064 2.07524 A47 2.08487 0.00020 0.00000 0.00085 0.00085 2.08572 A48 2.10705 -0.00008 0.00000 -0.00035 -0.00035 2.10670 A49 2.09126 -0.00012 0.00000 -0.00050 -0.00050 2.09076 A50 2.11713 0.00010 0.00000 0.00041 0.00041 2.11753 A51 2.11165 0.00004 0.00000 0.00019 0.00019 2.11184 A52 2.05434 -0.00014 0.00000 -0.00059 -0.00059 2.05375 D1 -3.12731 0.00002 0.00000 0.00009 0.00009 -3.12721 D2 1.07624 0.00001 0.00000 0.00003 0.00003 1.07627 D3 -1.01616 -0.00001 0.00000 -0.00003 -0.00003 -1.01619 D4 -1.05555 -0.00004 0.00000 -0.00019 -0.00019 -1.05574 D5 -3.13519 -0.00006 0.00000 -0.00025 -0.00025 -3.13545 D6 1.05560 -0.00007 0.00000 -0.00031 -0.00031 1.05528 D7 0.99414 0.00008 0.00000 0.00036 0.00036 0.99450 D8 -1.08550 0.00007 0.00000 0.00030 0.00030 -1.08520 D9 3.10529 0.00006 0.00000 0.00024 0.00024 3.10552 D10 -1.07651 -0.00000 0.00000 -0.00000 -0.00000 -1.07651 D11 3.07743 0.00001 0.00000 0.00002 0.00002 3.07745 D12 1.07960 0.00002 0.00000 0.00008 0.00008 1.07968 D13 1.59737 0.00014 0.00000 0.00060 0.00060 1.59797 D14 -1.47161 0.00007 0.00000 0.00032 0.00032 -1.47129 D15 -2.55342 0.00001 0.00000 0.00003 0.00003 -2.55339 D16 0.66078 -0.00006 0.00000 -0.00025 -0.00025 0.66053 D17 -0.49748 -0.00004 0.00000 -0.00017 -0.00017 -0.49765 D18 2.71673 -0.00010 0.00000 -0.00045 -0.00045 2.71628 D19 3.11961 0.00003 0.00000 0.00014 0.00014 3.11975 D20 0.01528 -0.00009 0.00000 -0.00037 -0.00037 0.01491 D21 -0.03023 0.00011 0.00000 0.00045 0.00045 -0.02978 D22 -3.13456 -0.00001 0.00000 -0.00006 -0.00006 -3.13462 D23 -3.13478 0.00006 0.00000 0.00026 0.00026 -3.13452 D24 -0.00222 0.00017 0.00000 0.00073 0.00073 -0.00150 D25 0.01599 -0.00003 0.00000 -0.00012 -0.00012 0.01587 D26 -3.13464 0.00008 0.00000 0.00034 0.00035 -3.13429 D27 -3.08929 -0.00025 0.00000 -0.00107 -0.00107 -3.09036 D28 0.03949 -0.00009 0.00000 -0.00039 -0.00039 0.03910 D29 0.01504 -0.00013 0.00000 -0.00055 -0.00055 0.01449 D30 -3.13937 0.00003 0.00000 0.00013 0.00013 -3.13924 D31 -3.10382 -0.00004 0.00000 -0.00017 -0.00017 -3.10399 D32 -0.03520 -0.00001 0.00000 -0.00004 -0.00004 -0.03524 D33 0.02483 0.00013 0.00000 0.00056 0.00056 0.02539 D34 3.09345 0.00016 0.00000 0.00068 0.00068 3.09413 D35 3.09491 0.00010 0.00000 0.00044 0.00044 3.09535 D36 -0.05910 0.00049 0.00000 0.00210 0.00210 -0.05701 D37 0.02830 0.00009 0.00000 0.00041 0.00041 0.02870 D38 -3.12572 0.00048 0.00000 0.00206 0.00206 -3.12366 D39 -0.01721 -0.00006 0.00000 -0.00027 -0.00027 -0.01748 D40 3.13336 -0.00017 0.00000 -0.00074 -0.00074 3.13262 D41 3.13782 -0.00048 0.00000 -0.00207 -0.00207 3.13575 D42 0.00521 -0.00059 0.00000 -0.00254 -0.00254 0.00267 D43 2.83284 -0.00259 0.00000 -0.01107 -0.01107 2.82177 D44 -0.31764 -0.00273 0.00000 -0.01170 -0.01170 -0.32934 D45 -0.31828 -0.00247 0.00000 -0.01056 -0.01056 -0.32884 D46 2.81443 -0.00261 0.00000 -0.01119 -0.01119 2.80324 D47 3.12699 -0.00043 0.00000 -0.00183 -0.00183 3.12516 D48 -0.03863 -0.00084 0.00000 -0.00358 -0.00358 -0.04222 D49 -0.00599 -0.00028 0.00000 -0.00122 -0.00122 -0.00721 D50 3.11157 -0.00069 0.00000 -0.00297 -0.00297 3.10860 D51 -3.12519 0.00040 0.00000 0.00172 0.00172 -3.12348 D52 0.01435 0.00038 0.00000 0.00163 0.00163 0.01598 D53 0.00763 0.00026 0.00000 0.00109 0.00109 0.00872 D54 -3.13601 0.00023 0.00000 0.00101 0.00101 -3.13501 D55 -0.00043 0.00013 0.00000 0.00056 0.00056 0.00013 D56 3.12966 0.00015 0.00000 0.00066 0.00066 3.13032 D57 -3.11879 0.00053 0.00000 0.00228 0.00228 -3.11651 D58 0.01131 0.00056 0.00000 0.00238 0.00238 0.01368 D59 0.00516 0.00005 0.00000 0.00023 0.00023 0.00539 D60 3.13994 -0.00010 0.00000 -0.00045 -0.00045 3.13949 D61 -3.12494 0.00003 0.00000 0.00014 0.00014 -3.12480 D62 0.00984 -0.00012 0.00000 -0.00053 -0.00053 0.00931 D63 0.00472 -0.00005 0.00000 -0.00021 -0.00021 0.00451 D64 3.13403 0.00009 0.00000 0.00037 0.00037 3.13440 D65 3.13464 -0.00003 0.00000 -0.00014 -0.00014 3.13450 D66 -0.01923 0.00010 0.00000 0.00043 0.00043 -0.01880 D67 -0.00349 -0.00008 0.00000 -0.00035 -0.00035 -0.00384 D68 3.13827 -0.00010 0.00000 -0.00043 -0.00043 3.13784 D69 -3.13823 0.00008 0.00000 0.00033 0.00033 -3.13789 D70 0.00353 0.00006 0.00000 0.00025 0.00025 0.00378 D71 -0.00303 -0.00008 0.00000 -0.00033 -0.00033 -0.00337 D72 3.14059 -0.00006 0.00000 -0.00025 -0.00025 3.14034 D73 3.13840 -0.00006 0.00000 -0.00025 -0.00025 3.13815 D74 -0.00117 -0.00004 0.00000 -0.00016 -0.00016 -0.00133 Item Value Threshold Converged? Maximum Force 0.011680 0.000450 NO RMS Force 0.001369 0.000300 NO Maximum Displacement 0.057214 0.001800 NO RMS Displacement 0.011326 0.001200 NO Predicted change in Energy=-2.023957D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 6.842910 -5.057861 2.061146 2 6 0 6.997555 -4.840018 3.557677 3 8 0 6.516762 -6.380102 1.758320 4 8 0 2.862234 -1.840863 0.126926 5 6 0 3.668896 -2.637375 0.566700 6 7 0 5.018792 -2.289377 0.562676 7 6 0 6.093647 -2.998632 1.019087 8 8 0 7.227124 -2.560840 1.005840 9 7 0 5.767697 -4.239939 1.504809 10 6 0 4.462330 -4.671024 1.549792 11 6 0 3.398436 -3.980815 1.116441 12 1 0 7.739752 -4.757064 1.545456 13 1 0 7.235889 -3.803494 3.762029 14 1 0 7.805982 -5.453979 3.944401 15 1 0 5.226347 -1.382814 0.201290 16 1 0 4.362015 -5.648249 1.967607 17 6 0 2.015178 -4.543226 1.199146 18 1 0 6.084978 -5.106870 4.079367 19 1 0 7.214184 -6.950021 2.049401 20 6 0 1.832733 -5.919201 1.355744 21 6 0 0.565236 -6.484033 1.456619 22 6 0 -0.551178 -5.646549 1.398811 23 6 0 -0.370681 -4.290901 1.237847 24 6 0 0.890394 -3.725778 1.135082 25 1 0 2.675097 -6.586449 1.379158 26 1 0 -1.540789 -6.062797 1.472883 27 1 0 -1.233307 -3.649677 1.190298 28 1 0 0.990076 -2.669826 1.009766 29 7 0 0.414214 -7.846625 1.597320 30 1 0 1.199285 -8.451331 1.633515 31 1 0 -0.485788 -8.255269 1.675845 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.520189 0.000000 3 O 1.395133 2.416755 0.000000 4 O 5.471386 6.153525 6.051588 0.000000 5 C 4.262217 4.987740 4.851630 1.215950 0.000000 6 N 3.638314 4.403556 4.517468 2.245392 1.394037 7 C 2.426460 3.263769 3.487095 3.546606 2.492906 8 O 2.737957 3.429173 3.956969 4.510335 3.586041 9 N 1.461024 2.467167 2.281592 4.011963 2.802361 10 C 2.465419 3.238445 2.680508 3.548896 2.394105 11 C 3.730537 4.433004 3.986546 2.417860 1.476549 12 H 1.077376 2.146338 2.043347 5.857187 4.692858 13 H 2.149621 1.083026 3.342290 6.016208 4.928834 14 H 2.151991 1.086304 2.701619 7.215841 6.038013 15 H 4.424739 5.133690 5.390956 2.409226 2.033003 16 H 2.551891 3.182393 2.285245 4.487053 3.392392 17 C 4.931013 5.520401 4.893980 3.028189 2.601354 18 H 2.156404 1.084513 2.682316 6.055962 4.926935 19 H 1.928276 2.602678 0.946537 6.981323 5.776364 20 C 5.132385 5.717388 4.723836 4.382090 3.842457 21 C 6.465958 6.963616 5.960074 5.348206 5.022095 22 C 7.446998 7.892690 7.114993 5.268047 5.249434 23 C 7.300818 7.744290 7.216129 4.205778 4.416194 24 C 6.169643 6.663926 6.252190 2.908167 3.037721 25 H 4.491365 5.145834 3.865842 4.911588 4.152459 26 H 8.464182 8.873831 8.068847 6.246834 6.300437 27 H 8.244189 8.646877 8.236592 4.601741 5.044326 28 H 6.408103 6.876874 6.698563 2.229700 2.715407 29 N 7.022854 7.498204 6.278352 6.650116 6.228276 30 H 6.599167 7.096753 5.707988 6.980938 6.406181 31 H 8.005104 8.438344 7.249743 7.399527 7.074768 6 7 8 9 10 6 N 0.000000 7 C 1.366261 0.000000 8 O 2.268660 1.215158 0.000000 9 N 2.291979 1.372229 2.279972 0.000000 10 C 2.637478 2.395774 3.520347 1.375442 0.000000 11 C 2.406901 2.870248 4.085023 2.414824 1.340169 12 H 3.802494 2.465524 2.318917 2.039135 3.278554 13 H 4.176593 3.078352 3.023382 2.727840 3.652291 14 H 5.405479 4.185484 4.164189 3.402956 4.186547 15 H 0.997765 2.007952 2.457266 3.186752 3.635176 16 H 3.699623 3.304347 4.320410 2.042905 1.067521 17 C 3.808757 4.364871 5.579570 3.777143 2.475447 18 H 4.630565 3.716188 4.151305 2.735066 3.036725 19 H 5.362061 4.234456 4.511551 3.119847 3.607788 20 C 4.894442 5.176722 6.363999 4.280898 2.917257 21 C 6.182915 6.550021 7.744378 5.666029 4.299189 22 C 6.557003 7.163054 8.377231 6.474408 5.109766 23 C 5.788641 6.595858 7.795741 6.144391 4.857962 24 C 4.408465 5.255096 6.444217 4.918246 3.718091 25 H 4.962296 4.968759 6.088173 3.884079 2.625295 26 H 7.622026 8.238911 9.452943 7.532450 6.162823 27 H 6.429080 7.357814 8.532203 7.032879 5.797643 28 H 4.071263 5.114161 6.238002 5.053315 4.043881 29 N 7.290791 7.489549 8.643213 6.455736 5.145284 30 H 7.328370 7.352837 8.451432 6.214722 4.994516 31 H 8.193376 8.447042 9.610642 7.433586 6.111185 11 12 13 14 15 11 C 0.000000 12 H 4.430987 0.000000 13 H 4.664400 2.465029 0.000000 14 H 5.440040 2.499002 1.755666 0.000000 15 H 3.305809 4.416962 4.751507 6.102441 0.000000 16 H 2.105542 3.518739 3.857748 3.975722 4.696902 17 C 1.495509 5.739024 5.862712 6.472967 4.614708 18 H 4.155050 3.046530 1.767509 1.760840 5.444752 19 H 4.924076 2.310680 3.582485 2.485839 6.193610 20 C 2.503205 6.023241 6.281761 6.526659 5.781712 21 C 3.795898 7.379972 7.549690 7.725184 7.023122 22 C 4.295794 8.339796 8.343863 8.738377 7.279649 23 C 3.783798 8.129640 8.029257 8.691145 6.392037 24 C 2.521044 6.938707 6.868202 7.661874 5.016167 25 H 2.716904 5.387488 5.850106 5.847131 5.913888 26 H 5.371931 9.372228 9.347445 9.687167 8.325462 27 H 4.644152 9.048106 8.852386 9.620257 6.916931 28 H 2.744134 7.085313 6.918840 7.925918 4.500669 29 N 4.907272 7.950571 8.219983 8.116143 8.178410 30 H 5.008906 7.512194 7.910344 7.613984 8.260292 31 H 5.802679 8.939460 9.153948 9.041406 9.057231 16 17 18 19 20 16 H 0.000000 17 C 2.705411 0.000000 18 H 2.778709 5.017632 0.000000 19 H 3.136266 5.791826 2.965312 0.000000 20 C 2.616307 1.396824 5.114645 5.523021 0.000000 21 C 3.921119 2.436259 6.264418 6.691564 1.391315 22 C 4.946008 2.800602 7.177408 7.900831 2.399838 23 C 4.977284 2.399477 7.100392 8.078348 2.742315 24 C 4.054769 1.391929 6.128615 7.156957 2.397457 25 H 2.017965 2.154683 4.594298 4.602686 1.074870 26 H 5.937988 3.876717 8.115410 8.818679 3.378608 27 H 5.992173 3.369149 8.001714 9.109908 3.818208 28 H 4.599831 2.143906 6.428037 7.624987 3.374643 29 N 4.533774 3.692435 6.769371 6.873708 2.405310 30 H 4.239309 4.015923 6.406060 6.213364 2.624898 31 H 5.512066 4.501259 7.672307 7.818746 3.306843 21 22 23 24 25 21 C 0.000000 22 C 1.396818 0.000000 23 C 2.394500 1.377051 0.000000 24 C 2.795905 2.415998 1.385725 0.000000 25 H 2.113765 3.360453 3.816579 3.380559 0.000000 26 H 2.147801 1.076141 2.136354 3.389162 4.249317 27 H 3.367382 2.120443 1.075897 2.125781 4.892436 28 H 3.863722 3.374567 2.128747 1.068024 4.279683 29 N 1.378137 2.410751 3.659024 4.173942 2.597544 30 H 2.074505 3.314514 4.464361 4.761796 2.391757 31 H 2.071229 2.624203 3.990151 4.764724 3.586667 26 27 28 29 30 26 H 0.000000 27 H 2.448989 0.000000 28 H 4.258170 2.436418 0.000000 29 N 2.649446 4.527071 5.241764 0.000000 30 H 3.638531 5.400910 5.818817 0.991623 0.000000 31 H 2.441548 4.691057 5.815411 0.991544 1.696970 31 31 H 0.000000 Stoichiometry C12H13N3O3 Framework group C1[X(C12H13N3O3)] Deg. of freedom 87 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 -2.968376 1.481261 -0.029667 2 6 0 -3.264390 1.847101 1.415847 3 8 0 -2.284164 2.499024 -0.694806 4 8 0 0.118816 -3.032805 -0.198557 5 6 0 -0.471095 -1.970011 -0.166780 6 7 0 -1.862183 -1.977343 -0.257100 7 6 0 -2.734338 -0.926288 -0.221086 8 8 0 -3.940618 -1.067991 -0.258722 9 7 0 -2.118883 0.296297 -0.123546 10 6 0 -0.750927 0.403666 -0.028634 11 6 0 0.114387 -0.619460 -0.050942 12 1 0 -3.880560 1.232271 -0.546062 13 1 0 -3.782105 1.033627 1.908977 14 1 0 -3.901492 2.725987 1.457282 15 1 0 -2.281935 -2.879576 -0.330029 16 1 0 -0.418868 1.414516 0.058091 17 6 0 1.590026 -0.397525 0.047956 18 1 0 -2.346473 2.063804 1.951233 19 1 0 -2.820519 3.278744 -0.711900 20 6 0 2.122940 0.864038 -0.226955 21 6 0 3.486782 1.121142 -0.129022 22 6 0 4.340984 0.084856 0.255099 23 6 0 3.815623 -1.160257 0.519601 24 6 0 2.457993 -1.419766 0.420948 25 1 0 1.489045 1.670878 -0.547163 26 1 0 5.399501 0.261486 0.335246 27 1 0 4.477383 -1.956655 0.811795 28 1 0 2.088128 -2.398985 0.633093 29 7 0 3.986847 2.372169 -0.419071 30 1 0 3.390636 3.113637 -0.698489 31 1 0 4.956869 2.564036 -0.345560 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7034072 0.2636438 0.2005307 Standard basis: 6-31G(d) (6D, 7F) There are 296 symmetry adapted cartesian basis functions of A symmetry. There are 296 symmetry adapted basis functions of A symmetry. 296 basis functions, 556 primitive gaussians, 296 cartesian basis functions 65 alpha electrons 65 beta electrons nuclear repulsion energy 1295.6234577609 Hartrees. NAtoms= 31 NActive= 31 NUniq= 31 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= 296 RedAO= T EigKep= 3.85D-04 NBF= 296 NBsUse= 296 1.00D-06 EigRej= -1.00D+00 NBFU= 296 Initial guess from the checkpoint file: "gau.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 0.000022 -0.000041 0.000427 Ang= 0.05 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -849.961254271 A.U. after 13 cycles NFock= 13 Conv=0.78D-08 -V/T= 2.0017 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 0.001309365 0.000279682 0.000278193 2 6 0.000062520 0.000278460 0.000361090 3 8 -0.000977070 -0.001090662 -0.000578716 4 8 0.026307523 -0.023505423 0.013387761 5 6 -0.017823945 0.018736264 -0.012972510 6 7 -0.002256199 -0.000709455 0.000561297 7 6 0.019780626 0.007970730 0.000040599 8 8 -0.027838910 -0.010093034 -0.000166832 9 7 0.000915216 0.003890808 -0.001295851 10 6 0.000753211 0.000211359 0.001251989 11 6 -0.001022359 0.003247344 -0.000173537 12 1 0.000198704 0.000138310 -0.000103040 13 1 0.000015813 0.000028713 0.000063780 14 1 0.000000962 -0.000001887 -0.000013931 15 1 0.000150711 0.000666144 -0.000276200 16 1 -0.000146662 0.001031990 0.000709925 17 6 -0.000339273 -0.000696779 -0.001083177 18 1 -0.000062785 -0.000043498 0.000075432 19 1 0.000655413 -0.000793068 0.000239062 20 6 -0.000838875 -0.000614313 -0.001006584 21 6 -0.000368220 -0.000988000 -0.000003274 22 6 0.001042496 -0.001717192 0.000285047 23 6 -0.000915136 0.000012071 0.000237492 24 6 0.001065325 0.001037696 0.002101567 25 1 -0.000066823 -0.000029890 -0.001423562 26 1 -0.000037231 -0.000093772 -0.000180844 27 1 -0.000043594 -0.000037717 0.000035764 28 1 0.000157983 -0.000234611 -0.000423562 29 7 0.000333202 0.002413567 0.000334548 30 1 -0.000341222 0.000425859 -0.000091325 31 1 0.000329236 0.000280305 -0.000170600 ------------------------------------------------------------------- Cartesian Forces: Max 0.027838910 RMS 0.006276212 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.037691676 RMS 0.003971221 Search for a local minimum. Step number 25 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 13 14 15 16 17 18 19 20 21 22 23 24 25 6 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 1 ITU= 1 0 1 1 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00733481 RMS(Int)= 0.00001036 Iteration 2 RMS(Cart)= 0.00001752 RMS(Int)= 0.00000037 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000037 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87274 0.00052 0.00000 0.00069 0.00069 2.87343 R2 2.63642 0.00193 0.00000 0.00257 0.00257 2.63899 R3 2.76094 0.00168 0.00000 0.00223 0.00223 2.76317 R4 2.03595 0.00025 0.00000 0.00034 0.00034 2.03628 R5 2.04662 0.00004 0.00000 0.00006 0.00006 2.04668 R6 2.05282 -0.00000 0.00000 -0.00000 -0.00000 2.05281 R7 2.04943 0.00010 0.00000 0.00013 0.00013 2.04956 R8 1.78870 0.00103 0.00000 0.00137 0.00137 1.79007 R9 2.29781 -0.03769 0.00000 -0.05000 -0.05000 2.24781 R10 2.63435 -0.00706 0.00000 -0.00937 -0.00936 2.62498 R11 2.79027 -0.00326 0.00000 -0.00433 -0.00433 2.78595 R12 2.58186 -0.00507 0.00000 -0.00673 -0.00672 2.57513 R13 1.88550 0.00074 0.00000 0.00098 0.00098 1.88648 R14 2.29631 -0.02960 0.00000 -0.03927 -0.03927 2.25705 R15 2.59314 -0.00368 0.00000 -0.00488 -0.00488 2.58825 R16 2.59921 -0.00061 0.00000 -0.00081 -0.00081 2.59840 R17 2.53255 0.00021 0.00000 0.00027 0.00027 2.53282 R18 2.01732 -0.00065 0.00000 -0.00087 -0.00087 2.01646 R19 2.82610 0.00003 0.00000 0.00005 0.00005 2.82615 R20 2.63961 -0.00045 0.00000 -0.00059 -0.00059 2.63902 R21 2.63036 -0.00016 0.00000 -0.00021 -0.00021 2.63016 R22 2.62920 -0.00119 0.00000 -0.00158 -0.00158 2.62762 R23 2.03121 -0.00006 0.00000 -0.00009 -0.00009 2.03112 R24 2.63960 -0.00158 0.00000 -0.00210 -0.00210 2.63751 R25 2.60430 -0.00311 0.00000 -0.00413 -0.00413 2.60017 R26 2.60225 0.00051 0.00000 0.00067 0.00067 2.60292 R27 2.03361 0.00006 0.00000 0.00008 0.00008 2.03369 R28 2.61864 0.00111 0.00000 0.00147 0.00147 2.62011 R29 2.03315 0.00001 0.00000 0.00001 0.00001 2.03316 R30 2.01827 -0.00017 0.00000 -0.00022 -0.00022 2.01805 R31 1.87390 -0.00053 0.00000 -0.00071 -0.00071 1.87319 R32 1.87375 -0.00043 0.00000 -0.00057 -0.00057 1.87318 A1 1.95333 0.00007 0.00000 0.00009 0.00009 1.95342 A2 1.94927 -0.00017 0.00000 -0.00023 -0.00023 1.94904 A3 1.92465 -0.00001 0.00000 -0.00001 -0.00001 1.92464 A4 1.85030 0.00010 0.00000 0.00013 0.00013 1.85043 A5 1.93404 -0.00000 0.00000 -0.00000 -0.00000 1.93404 A6 1.84840 0.00001 0.00000 0.00002 0.00002 1.84841 A7 1.92334 0.00009 0.00000 0.00011 0.00011 1.92345 A8 1.92322 -0.00005 0.00000 -0.00006 -0.00006 1.92316 A9 1.93124 0.00003 0.00000 0.00004 0.00004 1.93128 A10 1.88596 -0.00002 0.00000 -0.00003 -0.00003 1.88593 A11 1.90700 -0.00004 0.00000 -0.00005 -0.00005 1.90695 A12 1.89220 -0.00001 0.00000 -0.00002 -0.00002 1.89218 A13 1.90885 0.00039 0.00000 0.00051 0.00051 1.90936 A14 2.06898 -0.00328 0.00000 -0.00435 -0.00435 2.06463 A15 2.22577 0.00080 0.00000 0.00106 0.00106 2.22683 A16 1.98840 0.00248 0.00000 0.00329 0.00329 1.99170 A17 2.25396 -0.00103 0.00000 -0.00137 -0.00137 2.25259 A18 2.01451 0.00052 0.00000 0.00069 0.00068 2.01519 A19 2.01420 0.00052 0.00000 0.00069 0.00069 2.01489 A20 2.14500 -0.00207 0.00000 -0.00275 -0.00275 2.14225 A21 1.98337 0.00239 0.00000 0.00317 0.00317 1.98654 A22 2.15475 -0.00032 0.00000 -0.00043 -0.00043 2.15433 A23 2.05600 0.00072 0.00000 0.00096 0.00096 2.05697 A24 2.10659 0.00063 0.00000 0.00083 0.00083 2.10742 A25 2.11826 -0.00135 0.00000 -0.00179 -0.00179 2.11647 A26 2.19127 -0.00106 0.00000 -0.00141 -0.00141 2.18986 A27 1.97022 0.00063 0.00000 0.00083 0.00083 1.97105 A28 2.12165 0.00044 0.00000 0.00058 0.00058 2.12223 A29 2.03037 -0.00143 0.00000 -0.00190 -0.00190 2.02847 A30 2.13197 0.00077 0.00000 0.00103 0.00103 2.13299 A31 2.12081 0.00066 0.00000 0.00087 0.00087 2.12169 A32 2.09147 -0.00017 0.00000 -0.00023 -0.00023 2.09124 A33 2.12236 0.00007 0.00000 0.00010 0.00010 2.12246 A34 2.06932 0.00010 0.00000 0.00013 0.00013 2.06945 A35 2.12590 0.00010 0.00000 0.00013 0.00013 2.12603 A36 2.10783 -0.00014 0.00000 -0.00019 -0.00019 2.10763 A37 2.04919 0.00004 0.00000 0.00005 0.00005 2.04924 A38 2.07341 0.00067 0.00000 0.00089 0.00089 2.07431 A39 2.10438 -0.00030 0.00000 -0.00040 -0.00040 2.10399 A40 2.10533 -0.00037 0.00000 -0.00050 -0.00050 2.10484 A41 2.08326 -0.00011 0.00000 -0.00015 -0.00015 2.08311 A42 2.09466 -0.00000 0.00000 -0.00000 -0.00000 2.09466 A43 2.10524 0.00011 0.00000 0.00015 0.00015 2.10539 A44 2.12873 -0.00032 0.00000 -0.00042 -0.00042 2.12831 A45 2.07922 0.00010 0.00000 0.00013 0.00013 2.07935 A46 2.07524 0.00022 0.00000 0.00029 0.00029 2.07553 A47 2.08572 -0.00045 0.00000 -0.00059 -0.00059 2.08513 A48 2.10670 0.00004 0.00000 0.00005 0.00005 2.10675 A49 2.09076 0.00041 0.00000 0.00055 0.00055 2.09130 A50 2.11753 -0.00009 0.00000 -0.00012 -0.00012 2.11742 A51 2.11184 -0.00008 0.00000 -0.00010 -0.00010 2.11174 A52 2.05375 0.00017 0.00000 0.00022 0.00022 2.05397 D1 -3.12721 -0.00001 0.00000 -0.00001 -0.00001 -3.12723 D2 1.07627 -0.00000 0.00000 -0.00001 -0.00001 1.07626 D3 -1.01619 0.00002 0.00000 0.00003 0.00003 -1.01616 D4 -1.05574 0.00004 0.00000 0.00006 0.00006 -1.05569 D5 -3.13545 0.00005 0.00000 0.00006 0.00006 -3.13538 D6 1.05528 0.00007 0.00000 0.00010 0.00010 1.05538 D7 0.99450 -0.00005 0.00000 -0.00007 -0.00007 0.99443 D8 -1.08520 -0.00005 0.00000 -0.00006 -0.00006 -1.08527 D9 3.10552 -0.00002 0.00000 -0.00003 -0.00003 3.10549 D10 -1.07651 -0.00005 0.00000 -0.00007 -0.00007 -1.07658 D11 3.07745 0.00006 0.00000 0.00007 0.00007 3.07752 D12 1.07968 -0.00001 0.00000 -0.00002 -0.00002 1.07967 D13 1.59797 -0.00008 0.00000 -0.00011 -0.00011 1.59786 D14 -1.47129 -0.00007 0.00000 -0.00009 -0.00009 -1.47138 D15 -2.55339 -0.00004 0.00000 -0.00005 -0.00005 -2.55345 D16 0.66053 -0.00002 0.00000 -0.00003 -0.00003 0.66050 D17 -0.49765 0.00001 0.00000 0.00001 0.00001 -0.49764 D18 2.71628 0.00003 0.00000 0.00004 0.00004 2.71632 D19 3.11975 0.00006 0.00000 0.00009 0.00009 3.11984 D20 0.01491 -0.00006 0.00000 -0.00009 -0.00008 0.01483 D21 -0.02978 0.00012 0.00000 0.00016 0.00016 -0.02962 D22 -3.13462 -0.00001 0.00000 -0.00001 -0.00001 -3.13463 D23 -3.13452 0.00007 0.00000 0.00009 0.00009 -3.13443 D24 -0.00150 0.00015 0.00000 0.00020 0.00020 -0.00130 D25 0.01587 0.00003 0.00000 0.00003 0.00003 0.01591 D26 -3.13429 0.00011 0.00000 0.00014 0.00014 -3.13415 D27 -3.09036 -0.00020 0.00000 -0.00027 -0.00027 -3.09063 D28 0.03910 -0.00012 0.00000 -0.00016 -0.00016 0.03893 D29 0.01449 -0.00008 0.00000 -0.00010 -0.00010 0.01439 D30 -3.13924 0.00001 0.00000 0.00001 0.00001 -3.13924 D31 -3.10399 -0.00005 0.00000 -0.00007 -0.00007 -3.10406 D32 -0.03524 0.00002 0.00000 0.00003 0.00003 -0.03522 D33 0.02539 0.00002 0.00000 0.00002 0.00002 0.02541 D34 3.09413 0.00009 0.00000 0.00012 0.00012 3.09425 D35 3.09535 0.00012 0.00000 0.00016 0.00016 3.09551 D36 -0.05701 0.00048 0.00000 0.00063 0.00063 -0.05637 D37 0.02870 0.00005 0.00000 0.00006 0.00006 0.02877 D38 -3.12366 0.00040 0.00000 0.00054 0.00054 -3.12312 D39 -0.01748 -0.00009 0.00000 -0.00012 -0.00012 -0.01760 D40 3.13262 -0.00017 0.00000 -0.00023 -0.00023 3.13240 D41 3.13575 -0.00047 0.00000 -0.00063 -0.00063 3.13512 D42 0.00267 -0.00055 0.00000 -0.00074 -0.00074 0.00193 D43 2.82177 -0.00261 0.00000 -0.00346 -0.00346 2.81831 D44 -0.32934 -0.00276 0.00000 -0.00366 -0.00366 -0.33300 D45 -0.32884 -0.00253 0.00000 -0.00336 -0.00336 -0.33219 D46 2.80324 -0.00268 0.00000 -0.00356 -0.00356 2.79969 D47 3.12516 -0.00042 0.00000 -0.00056 -0.00056 3.12460 D48 -0.04222 -0.00081 0.00000 -0.00108 -0.00108 -0.04330 D49 -0.00721 -0.00027 0.00000 -0.00036 -0.00036 -0.00757 D50 3.10860 -0.00067 0.00000 -0.00089 -0.00089 3.10772 D51 -3.12348 0.00038 0.00000 0.00051 0.00051 -3.12297 D52 0.01598 0.00040 0.00000 0.00052 0.00052 0.01651 D53 0.00872 0.00023 0.00000 0.00031 0.00031 0.00903 D54 -3.13501 0.00024 0.00000 0.00032 0.00032 -3.13468 D55 0.00013 0.00013 0.00000 0.00017 0.00017 0.00029 D56 3.13032 0.00013 0.00000 0.00018 0.00018 3.13049 D57 -3.11651 0.00051 0.00000 0.00068 0.00068 -3.11583 D58 0.01368 0.00052 0.00000 0.00069 0.00069 0.01437 D59 0.00539 0.00005 0.00000 0.00006 0.00006 0.00545 D60 3.13949 -0.00010 0.00000 -0.00013 -0.00013 3.13936 D61 -3.12480 0.00004 0.00000 0.00006 0.00006 -3.12474 D62 0.00931 -0.00011 0.00000 -0.00014 -0.00014 0.00916 D63 0.00451 -0.00005 0.00000 -0.00007 -0.00007 0.00444 D64 3.13440 0.00010 0.00000 0.00013 0.00013 3.13453 D65 3.13450 -0.00004 0.00000 -0.00005 -0.00005 3.13444 D66 -0.01880 0.00011 0.00000 0.00014 0.00014 -0.01866 D67 -0.00384 -0.00008 0.00000 -0.00010 -0.00010 -0.00394 D68 3.13784 -0.00010 0.00000 -0.00013 -0.00013 3.13771 D69 -3.13789 0.00007 0.00000 0.00010 0.00010 -3.13780 D70 0.00378 0.00005 0.00000 0.00007 0.00007 0.00385 D71 -0.00337 -0.00006 0.00000 -0.00008 -0.00008 -0.00345 D72 3.14034 -0.00008 0.00000 -0.00010 -0.00010 3.14024 D73 3.13815 -0.00004 0.00000 -0.00006 -0.00006 3.13809 D74 -0.00133 -0.00005 0.00000 -0.00007 -0.00007 -0.00140 Item Value Threshold Converged? Maximum Force 0.037692 0.000450 NO RMS Force 0.003971 0.000300 NO Maximum Displacement 0.048808 0.001800 NO RMS Displacement 0.007335 0.001200 NO Predicted change in Energy=-1.313082D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 6.844733 -5.055855 2.061842 2 6 0 7.000143 -4.835391 3.558279 3 8 0 6.520473 -6.380413 1.760863 4 8 0 2.885325 -1.860661 0.134983 5 6 0 3.671595 -2.641811 0.566811 6 7 0 5.016321 -2.293625 0.561854 7 6 0 6.088187 -3.000791 1.017899 8 8 0 7.201296 -2.568003 1.003065 9 7 0 5.766725 -4.239907 1.504913 10 6 0 4.462230 -4.672147 1.551054 11 6 0 3.398444 -3.982141 1.116671 12 1 0 7.740759 -4.754090 1.544930 13 1 0 7.236745 -3.798118 3.760994 14 1 0 7.809995 -5.447300 3.945265 15 1 0 5.223545 -1.386928 0.199188 16 1 0 4.362229 -5.648256 1.970380 17 6 0 2.014576 -4.543156 1.199083 18 1 0 6.088422 -5.103157 4.081143 19 1 0 7.219472 -6.949448 2.052251 20 6 0 1.831021 -5.918989 1.352804 21 6 0 0.563939 -6.482637 1.453939 22 6 0 -0.551707 -5.645761 1.399366 23 6 0 -0.371246 -4.289452 1.240907 24 6 0 0.890701 -3.724433 1.137779 25 1 0 2.672825 -6.586970 1.373183 26 1 0 -1.541242 -6.062251 1.473701 27 1 0 -1.233800 -3.647950 1.195656 28 1 0 0.991334 -2.668462 1.014396 29 7 0 0.412731 -7.843293 1.591760 30 1 0 1.197355 -8.448100 1.625655 31 1 0 -0.487127 -8.251505 1.670388 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.520552 0.000000 3 O 1.396491 2.418239 0.000000 4 O 5.440493 6.123700 6.023782 0.000000 5 C 4.258114 4.983965 4.849642 1.189492 0.000000 6 N 3.636340 4.401669 4.516850 2.216037 1.389081 7 C 2.425998 3.263579 3.487221 3.512515 2.484404 8 O 2.727187 3.422080 3.946169 4.458868 3.557324 9 N 1.462205 2.468245 2.283728 3.979948 2.797056 10 C 2.466669 3.239846 2.683013 3.520844 2.390838 11 C 3.731369 4.434153 3.989206 2.393257 1.474260 12 H 1.077554 2.146787 2.044664 5.825387 4.687915 13 H 2.150045 1.083056 3.343923 5.986364 4.924445 14 H 2.152265 1.086302 2.702810 7.185723 6.034160 15 H 4.422528 5.131441 5.390338 2.386592 2.029391 16 H 2.553846 3.184456 2.288661 4.460471 3.389055 17 C 4.933318 5.523321 4.898389 3.014348 2.600114 18 H 2.156808 1.084583 2.683608 6.028748 4.924410 19 H 1.930341 2.604892 0.947263 6.953884 5.774921 20 C 5.136637 5.723471 4.729734 4.366310 3.839973 21 C 6.469438 6.968959 5.965313 5.337709 5.019608 22 C 7.449443 7.896078 7.119420 5.266767 5.249109 23 C 7.302853 7.746330 7.220684 4.210385 4.417430 24 C 6.170663 6.664708 6.255942 2.908225 3.038330 25 H 4.497041 5.154449 3.872642 4.890428 4.148741 26 H 8.466600 8.877269 8.073100 6.248201 6.300439 27 H 8.245918 8.648110 8.241029 4.613742 5.046846 28 H 6.407735 6.875514 6.701281 2.238998 2.717506 29 N 7.025769 7.503909 6.282764 6.635345 6.223032 30 H 6.602308 7.103453 5.712198 6.961731 6.399688 31 H 8.007595 8.443528 7.253663 7.387407 7.069761 6 7 8 9 10 6 N 0.000000 7 C 1.362702 0.000000 8 O 2.245900 1.194377 0.000000 9 N 2.289210 1.369646 2.259449 0.000000 10 C 2.634938 2.391948 3.497169 1.375015 0.000000 11 C 2.403421 2.864876 4.058863 2.413696 1.340313 12 H 3.800381 2.466336 2.315948 2.040294 3.279559 13 H 4.174719 3.078878 3.020035 2.728743 3.653176 14 H 5.403495 4.185630 4.161419 3.404126 4.188155 15 H 0.998282 2.005604 2.439806 3.184251 3.633153 16 H 3.696665 3.300790 4.299297 2.042722 1.067063 17 C 3.804855 4.359589 5.553531 3.776785 2.476193 18 H 4.629068 3.715294 4.140055 2.735992 3.038358 19 H 5.362075 4.235751 4.505350 3.122766 3.611050 20 C 4.890296 5.172185 6.339658 4.281613 2.918421 21 C 6.177972 6.544516 7.718947 5.665811 4.299300 22 C 6.552952 7.157484 8.350970 6.473805 5.109844 23 C 5.785353 6.590497 7.769385 6.143846 4.858512 24 C 4.404503 5.248989 6.417093 4.916921 3.718169 25 H 4.958128 4.965037 6.065980 3.885649 2.626814 26 H 7.618112 8.233375 9.426730 7.531818 6.162796 27 H 6.426500 7.352679 8.506128 7.032311 5.798279 28 H 4.067655 5.107676 6.210784 5.051178 4.043497 29 N 7.283719 7.482642 8.617415 6.454237 5.143566 30 H 7.320774 7.345936 8.426771 6.213100 4.992274 31 H 8.186154 8.439815 9.584328 7.431753 6.109188 11 12 13 14 15 11 C 0.000000 12 H 4.431141 0.000000 13 H 4.664640 2.465533 0.000000 14 H 5.441454 2.499388 1.755669 0.000000 15 H 3.302710 4.414201 4.749029 6.099954 0.000000 16 H 2.105621 3.520654 3.859035 3.978398 4.694454 17 C 1.495534 5.740494 5.864258 6.476564 4.610753 18 H 4.157013 3.047038 1.767560 1.760884 5.443156 19 H 4.927522 2.312728 3.584828 2.487704 6.193480 20 C 2.502789 6.026517 6.286440 6.533872 5.777510 21 C 3.794819 7.382608 7.553509 7.732010 7.018018 22 C 4.295492 8.341539 8.345722 8.742944 7.275413 23 C 3.784236 8.130987 8.029556 8.694071 6.388389 24 C 2.521039 6.938967 6.867239 7.663347 5.011828 25 H 2.716147 5.391929 5.857363 5.857045 5.909726 26 H 5.371669 9.374002 9.349389 9.691875 8.321380 27 H 4.644955 9.049212 8.851759 9.622278 6.913933 28 H 2.744155 7.084211 6.915568 7.925028 4.496499 29 N 4.903946 7.952695 8.224122 8.123994 8.171159 30 H 5.004863 7.514544 7.915570 7.623150 8.252585 31 H 5.799288 8.941239 9.157592 9.048805 9.049785 16 17 18 19 20 16 H 0.000000 17 C 2.706957 0.000000 18 H 2.780683 5.021563 0.000000 19 H 3.140643 5.797333 2.967232 0.000000 20 C 2.619487 1.396509 5.122000 5.530504 0.000000 21 C 3.922998 2.435341 6.270972 6.698658 1.390477 22 C 4.947003 2.800297 7.181760 7.906775 2.398795 23 C 4.978380 2.399638 7.103265 8.084111 2.741877 24 C 4.055346 1.391820 6.130300 7.161727 2.397188 25 H 2.022848 2.154246 4.604460 4.611347 1.074825 26 H 5.938776 3.876456 8.119753 8.824508 3.377469 27 H 5.993076 3.369474 8.003661 9.115451 3.817779 28 H 4.599566 2.143737 6.427517 7.628478 3.374243 29 N 4.534322 3.689310 6.776344 6.880605 2.402414 30 H 4.239622 4.012281 6.414094 6.220437 2.621524 31 H 5.512092 4.498055 7.678651 7.825141 3.303831 21 22 23 24 25 21 C 0.000000 22 C 1.395709 0.000000 23 C 2.393744 1.377407 0.000000 24 C 2.795428 2.416707 1.386503 0.000000 25 H 2.113010 3.359192 3.816079 3.380163 0.000000 26 H 2.146835 1.076182 2.136797 3.390071 4.247799 27 H 3.366604 2.120848 1.075905 2.126664 4.891939 28 H 3.863132 3.375424 2.129680 1.067907 4.279117 29 N 1.375952 2.407551 3.656160 4.171278 2.595024 30 H 2.072136 3.311122 4.461266 4.758686 2.388423 31 H 2.068933 2.620596 3.986947 4.761981 3.583895 26 27 28 29 30 26 H 0.000000 27 H 2.449628 0.000000 28 H 4.259425 2.437924 0.000000 29 N 2.646519 4.524253 5.238989 0.000000 30 H 3.635283 5.397856 5.815522 0.991249 0.000000 31 H 2.437761 4.687815 5.812619 0.991244 1.696505 31 31 H 0.000000 Stoichiometry C12H13N3O3 Framework group C1[X(C12H13N3O3)] Deg. of freedom 87 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 -2.971906 1.477678 -0.028582 2 6 0 -3.269721 1.840855 1.417616 3 8 0 -2.289293 2.499037 -0.692701 4 8 0 0.101963 -3.007905 -0.201329 5 6 0 -0.472360 -1.966758 -0.168816 6 7 0 -1.858452 -1.976292 -0.259404 7 6 0 -2.728678 -0.928292 -0.222521 8 8 0 -3.913875 -1.071140 -0.260474 9 7 0 -2.118690 0.294005 -0.123363 10 6 0 -0.751392 0.403540 -0.027633 11 6 0 0.114332 -0.619402 -0.051070 12 1 0 -3.883311 1.226951 -0.545883 13 1 0 -3.785636 1.025420 1.909458 14 1 0 -3.909104 2.718043 1.459839 15 1 0 -2.277484 -2.879320 -0.333699 16 1 0 -0.420427 1.414091 0.061093 17 6 0 1.590103 -0.398428 0.048383 18 1 0 -2.352626 2.059237 1.953866 19 1 0 -2.827717 3.278221 -0.709371 20 6 0 2.123775 0.862004 -0.228644 21 6 0 3.486772 1.118727 -0.129870 22 6 0 4.340544 0.084557 0.256872 23 6 0 3.815330 -1.160541 0.523580 24 6 0 2.457028 -1.420388 0.424152 25 1 0 1.490535 1.668135 -0.551769 26 1 0 5.398954 0.261910 0.337383 27 1 0 4.477071 -1.956170 0.817934 28 1 0 2.086471 -2.398912 0.637697 29 7 0 3.986235 2.367196 -0.421600 30 1 0 3.390378 3.107672 -0.703068 31 1 0 4.955911 2.559100 -0.347676 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7065529 0.2640134 0.2010414 Standard basis: 6-31G(d) (6D, 7F) There are 296 symmetry adapted cartesian basis functions of A symmetry. There are 296 symmetry adapted basis functions of A symmetry. 296 basis functions, 556 primitive gaussians, 296 cartesian basis functions 65 alpha electrons 65 beta electrons nuclear repulsion energy 1298.0939581898 Hartrees. NAtoms= 31 NActive= 31 NUniq= 31 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= 296 RedAO= T EigKep= 3.85D-04 NBF= 296 NBsUse= 296 1.00D-06 EigRej= -1.00D+00 NBFU= 296 Initial guess from the checkpoint file: "gau.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000240 0.000084 -0.000113 Ang= -0.03 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -849.962519236 A.U. after 13 cycles NFock= 13 Conv=0.68D-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 0.000003685 0.000286419 -0.000179001 2 6 0.000066075 0.000029721 0.000142717 3 8 -0.000157641 -0.000598193 -0.000146125 4 8 -0.007907833 0.007063496 -0.003830609 5 6 0.006049923 -0.006864442 0.000918835 6 7 0.000393804 0.000282453 0.000212530 7 6 -0.005498185 -0.001234772 0.000062840 8 8 0.007626091 0.003007337 -0.000390652 9 7 -0.000615122 -0.001449407 0.000685146 10 6 -0.000466067 -0.000160791 0.001296441 11 6 0.000233646 -0.000622283 0.001654110 12 1 0.000143342 -0.000045011 -0.000055801 13 1 -0.000009784 0.000031425 0.000053070 14 1 0.000026329 -0.000008445 0.000041355 15 1 0.000007058 -0.000025182 0.000010428 16 1 -0.000215209 0.000561822 0.000879066 17 6 0.000347517 -0.000466950 -0.001095810 18 1 -0.000013673 -0.000008625 0.000012136 19 1 0.000093020 -0.000174442 0.000043328 20 6 -0.000206504 -0.000322860 -0.001094192 21 6 -0.000141361 -0.000352491 -0.000047028 22 6 0.000261542 -0.000512711 0.000176792 23 6 -0.000337510 0.000135245 0.000179559 24 6 0.000273115 0.000526947 0.002104379 25 1 0.000031026 0.000017505 -0.001393526 26 1 -0.000045801 -0.000034812 -0.000180599 27 1 -0.000046162 -0.000026568 0.000034939 28 1 0.000018761 -0.000031451 -0.000384596 29 7 0.000081312 0.000812037 0.000497294 30 1 -0.000074863 0.000120008 -0.000065608 31 1 0.000079470 0.000065018 -0.000141419 ------------------------------------------------------------------- Cartesian Forces: Max 0.007907833 RMS 0.001890272 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011256491 RMS 0.001236990 Search for a local minimum. Step number 26 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 13 14 15 16 17 18 19 20 21 22 23 24 25 26 6 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 ITU= 1 1 0 1 1 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.01078779 RMS(Int)= 0.00002486 Iteration 2 RMS(Cart)= 0.00004063 RMS(Int)= 0.00000042 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000042 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87343 0.00026 0.00000 0.00115 0.00115 2.87458 R2 2.63899 0.00077 0.00000 0.00342 0.00342 2.64241 R3 2.76317 0.00035 0.00000 0.00155 0.00155 2.76472 R4 2.03628 0.00013 0.00000 0.00059 0.00059 2.03687 R5 2.04668 0.00004 0.00000 0.00017 0.00017 2.04685 R6 2.05281 0.00004 0.00000 0.00017 0.00017 2.05299 R7 2.04956 0.00002 0.00000 0.00009 0.00009 2.04965 R8 1.79007 0.00019 0.00000 0.00083 0.00083 1.79090 R9 2.24781 0.01126 0.00000 0.05000 0.05000 2.29781 R10 2.62498 0.00161 0.00000 0.00717 0.00717 2.63216 R11 2.78595 0.00090 0.00000 0.00401 0.00401 2.78995 R12 2.57513 0.00134 0.00000 0.00597 0.00597 2.58111 R13 1.88648 -0.00003 0.00000 -0.00011 -0.00011 1.88637 R14 2.25705 0.00820 0.00000 0.03643 0.03643 2.29348 R15 2.58825 0.00239 0.00000 0.01063 0.01063 2.59889 R16 2.59840 0.00042 0.00000 0.00185 0.00185 2.60025 R17 2.53282 0.00010 0.00000 0.00045 0.00045 2.53327 R18 2.01646 -0.00015 0.00000 -0.00066 -0.00066 2.01580 R19 2.82615 -0.00027 0.00000 -0.00122 -0.00122 2.82493 R20 2.63902 -0.00024 0.00000 -0.00109 -0.00109 2.63793 R21 2.63016 0.00019 0.00000 0.00087 0.00087 2.63102 R22 2.62762 -0.00023 0.00000 -0.00100 -0.00100 2.62662 R23 2.03112 -0.00001 0.00000 -0.00006 -0.00006 2.03107 R24 2.63751 -0.00035 0.00000 -0.00155 -0.00155 2.63596 R25 2.60017 -0.00097 0.00000 -0.00429 -0.00429 2.59588 R26 2.60292 0.00020 0.00000 0.00091 0.00091 2.60383 R27 2.03369 0.00004 0.00000 0.00019 0.00019 2.03388 R28 2.62011 0.00038 0.00000 0.00169 0.00169 2.62180 R29 2.03316 0.00002 0.00000 0.00009 0.00009 2.03325 R30 2.01805 0.00002 0.00000 0.00007 0.00007 2.01812 R31 1.87319 -0.00013 0.00000 -0.00060 -0.00060 1.87259 R32 1.87318 -0.00011 0.00000 -0.00049 -0.00049 1.87269 A1 1.95342 -0.00004 0.00000 -0.00018 -0.00018 1.95325 A2 1.94904 -0.00004 0.00000 -0.00019 -0.00019 1.94885 A3 1.92464 0.00001 0.00000 0.00003 0.00003 1.92467 A4 1.85043 0.00008 0.00000 0.00038 0.00038 1.85081 A5 1.93404 -0.00003 0.00000 -0.00014 -0.00014 1.93390 A6 1.84841 0.00003 0.00000 0.00013 0.00013 1.84854 A7 1.92345 0.00006 0.00000 0.00027 0.00027 1.92372 A8 1.92316 0.00004 0.00000 0.00016 0.00016 1.92332 A9 1.93128 -0.00002 0.00000 -0.00008 -0.00008 1.93120 A10 1.88593 -0.00003 0.00000 -0.00016 -0.00016 1.88577 A11 1.90695 -0.00003 0.00000 -0.00013 -0.00013 1.90682 A12 1.89218 -0.00002 0.00000 -0.00007 -0.00007 1.89211 A13 1.90936 0.00014 0.00000 0.00061 0.00061 1.90997 A14 2.06463 0.00098 0.00000 0.00434 0.00434 2.06897 A15 2.22683 -0.00039 0.00000 -0.00172 -0.00172 2.22511 A16 1.99170 -0.00059 0.00000 -0.00262 -0.00262 1.98908 A17 2.25259 0.00028 0.00000 0.00124 0.00124 2.25383 A18 2.01519 -0.00012 0.00000 -0.00056 -0.00056 2.01463 A19 2.01489 -0.00015 0.00000 -0.00067 -0.00067 2.01421 A20 2.14225 0.00009 0.00000 0.00041 0.00041 2.14266 A21 1.98654 -0.00053 0.00000 -0.00237 -0.00237 1.98418 A22 2.15433 0.00044 0.00000 0.00196 0.00196 2.15629 A23 2.05697 0.00025 0.00000 0.00113 0.00113 2.05809 A24 2.10742 -0.00027 0.00000 -0.00119 -0.00119 2.10623 A25 2.11647 0.00002 0.00000 0.00007 0.00007 2.11654 A26 2.18986 0.00008 0.00000 0.00034 0.00034 2.19020 A27 1.97105 0.00008 0.00000 0.00037 0.00037 1.97142 A28 2.12223 -0.00016 0.00000 -0.00070 -0.00070 2.12153 A29 2.02847 0.00075 0.00000 0.00334 0.00334 2.03181 A30 2.13299 -0.00059 0.00000 -0.00260 -0.00260 2.13039 A31 2.12169 -0.00016 0.00000 -0.00073 -0.00073 2.12095 A32 2.09124 0.00003 0.00000 0.00011 0.00011 2.09135 A33 2.12246 -0.00008 0.00000 -0.00038 -0.00038 2.12208 A34 2.06945 0.00006 0.00000 0.00026 0.00026 2.06971 A35 2.12603 -0.00001 0.00000 -0.00006 -0.00006 2.12597 A36 2.10763 -0.00018 0.00000 -0.00081 -0.00081 2.10683 A37 2.04924 0.00019 0.00000 0.00083 0.00083 2.05006 A38 2.07431 0.00024 0.00000 0.00105 0.00105 2.07535 A39 2.10399 -0.00009 0.00000 -0.00041 -0.00041 2.10358 A40 2.10484 -0.00014 0.00000 -0.00064 -0.00064 2.10420 A41 2.08311 -0.00002 0.00000 -0.00008 -0.00008 2.08303 A42 2.09466 0.00001 0.00000 0.00005 0.00005 2.09471 A43 2.10539 0.00001 0.00000 0.00003 0.00003 2.10542 A44 2.12831 -0.00015 0.00000 -0.00068 -0.00068 2.12763 A45 2.07935 0.00002 0.00000 0.00010 0.00010 2.07945 A46 2.07553 0.00013 0.00000 0.00058 0.00058 2.07611 A47 2.08513 -0.00011 0.00000 -0.00050 -0.00050 2.08463 A48 2.10675 0.00003 0.00000 0.00012 0.00012 2.10687 A49 2.09130 0.00009 0.00000 0.00038 0.00038 2.09168 A50 2.11742 -0.00005 0.00000 -0.00020 -0.00020 2.11721 A51 2.11174 -0.00001 0.00000 -0.00004 -0.00004 2.11170 A52 2.05397 0.00006 0.00000 0.00025 0.00025 2.05423 D1 -3.12723 -0.00002 0.00000 -0.00011 -0.00011 -3.12733 D2 1.07626 -0.00004 0.00000 -0.00019 -0.00019 1.07608 D3 -1.01616 -0.00003 0.00000 -0.00015 -0.00015 -1.01631 D4 -1.05569 0.00003 0.00000 0.00012 0.00012 -1.05556 D5 -3.13538 0.00001 0.00000 0.00005 0.00005 -3.13534 D6 1.05538 0.00002 0.00000 0.00009 0.00009 1.05546 D7 0.99443 0.00004 0.00000 0.00018 0.00018 0.99461 D8 -1.08527 0.00002 0.00000 0.00010 0.00010 -1.08516 D9 3.10549 0.00003 0.00000 0.00014 0.00014 3.10564 D10 -1.07658 0.00002 0.00000 0.00007 0.00007 -1.07651 D11 3.07752 0.00004 0.00000 0.00016 0.00016 3.07768 D12 1.07967 -0.00003 0.00000 -0.00013 -0.00013 1.07954 D13 1.59786 0.00001 0.00000 0.00004 0.00004 1.59790 D14 -1.47138 -0.00003 0.00000 -0.00012 -0.00012 -1.47150 D15 -2.55345 -0.00001 0.00000 -0.00004 -0.00004 -2.55349 D16 0.66050 -0.00005 0.00000 -0.00021 -0.00021 0.66030 D17 -0.49764 0.00001 0.00000 0.00004 0.00004 -0.49760 D18 2.71632 -0.00003 0.00000 -0.00013 -0.00013 2.71619 D19 3.11984 0.00003 0.00000 0.00015 0.00015 3.11999 D20 0.01483 -0.00008 0.00000 -0.00034 -0.00034 0.01449 D21 -0.02962 0.00010 0.00000 0.00045 0.00045 -0.02917 D22 -3.13463 -0.00001 0.00000 -0.00004 -0.00004 -3.13467 D23 -3.13443 0.00007 0.00000 0.00031 0.00031 -3.13412 D24 -0.00130 0.00016 0.00000 0.00070 0.00070 -0.00060 D25 0.01591 -0.00001 0.00000 -0.00005 -0.00005 0.01585 D26 -3.13415 0.00008 0.00000 0.00033 0.00033 -3.13381 D27 -3.09063 -0.00020 0.00000 -0.00088 -0.00088 -3.09151 D28 0.03893 -0.00010 0.00000 -0.00046 -0.00046 0.03847 D29 0.01439 -0.00009 0.00000 -0.00039 -0.00039 0.01400 D30 -3.13924 0.00001 0.00000 0.00003 0.00003 -3.13920 D31 -3.10406 -0.00002 0.00000 -0.00007 -0.00007 -3.10413 D32 -0.03522 0.00001 0.00000 0.00004 0.00004 -0.03518 D33 0.02541 0.00008 0.00000 0.00034 0.00034 0.02575 D34 3.09425 0.00010 0.00000 0.00046 0.00046 3.09470 D35 3.09551 0.00014 0.00000 0.00061 0.00060 3.09612 D36 -0.05637 0.00047 0.00000 0.00208 0.00208 -0.05429 D37 0.02877 0.00009 0.00000 0.00039 0.00039 0.02916 D38 -3.12312 0.00042 0.00000 0.00187 0.00187 -3.12125 D39 -0.01760 -0.00009 0.00000 -0.00038 -0.00038 -0.01798 D40 3.13240 -0.00017 0.00000 -0.00076 -0.00076 3.13164 D41 3.13512 -0.00045 0.00000 -0.00198 -0.00198 3.13314 D42 0.00193 -0.00053 0.00000 -0.00236 -0.00236 -0.00043 D43 2.81831 -0.00260 0.00000 -0.01155 -0.01155 2.80676 D44 -0.33300 -0.00274 0.00000 -0.01216 -0.01216 -0.34516 D45 -0.33219 -0.00250 0.00000 -0.01112 -0.01112 -0.34331 D46 2.79969 -0.00264 0.00000 -0.01173 -0.01173 2.78795 D47 3.12460 -0.00040 0.00000 -0.00179 -0.00179 3.12281 D48 -0.04330 -0.00078 0.00000 -0.00348 -0.00348 -0.04678 D49 -0.00757 -0.00027 0.00000 -0.00120 -0.00120 -0.00876 D50 3.10772 -0.00065 0.00000 -0.00288 -0.00288 3.10483 D51 -3.12297 0.00036 0.00000 0.00162 0.00162 -3.12135 D52 0.01651 0.00036 0.00000 0.00158 0.00158 0.01809 D53 0.00903 0.00023 0.00000 0.00101 0.00101 0.01004 D54 -3.13468 0.00022 0.00000 0.00098 0.00098 -3.13370 D55 0.00029 0.00013 0.00000 0.00059 0.00059 0.00088 D56 3.13049 0.00014 0.00000 0.00060 0.00060 3.13110 D57 -3.11583 0.00050 0.00000 0.00224 0.00224 -3.11359 D58 0.01437 0.00051 0.00000 0.00226 0.00226 0.01663 D59 0.00545 0.00005 0.00000 0.00020 0.00020 0.00565 D60 3.13936 -0.00010 0.00000 -0.00044 -0.00044 3.13892 D61 -3.12474 0.00004 0.00000 0.00018 0.00018 -3.12456 D62 0.00916 -0.00010 0.00000 -0.00046 -0.00046 0.00870 D63 0.00444 -0.00005 0.00000 -0.00021 -0.00021 0.00423 D64 3.13453 0.00010 0.00000 0.00045 0.00045 3.13498 D65 3.13444 -0.00004 0.00000 -0.00018 -0.00018 3.13426 D66 -0.01866 0.00011 0.00000 0.00048 0.00048 -0.01817 D67 -0.00394 -0.00008 0.00000 -0.00036 -0.00036 -0.00430 D68 3.13771 -0.00009 0.00000 -0.00040 -0.00040 3.13730 D69 -3.13780 0.00006 0.00000 0.00029 0.00029 -3.13751 D70 0.00385 0.00006 0.00000 0.00025 0.00025 0.00409 D71 -0.00345 -0.00006 0.00000 -0.00026 -0.00026 -0.00371 D72 3.14024 -0.00005 0.00000 -0.00022 -0.00022 3.14002 D73 3.13809 -0.00005 0.00000 -0.00021 -0.00021 3.13788 D74 -0.00140 -0.00004 0.00000 -0.00018 -0.00018 -0.00158 Item Value Threshold Converged? Maximum Force 0.011256 0.000450 NO RMS Force 0.001237 0.000300 NO Maximum Displacement 0.045487 0.001800 NO RMS Displacement 0.010795 0.001200 NO Predicted change in Energy=-1.396718D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 6.844226 -5.058885 2.067112 2 6 0 6.998837 -4.832736 3.563401 3 8 0 6.517124 -6.385735 1.770939 4 8 0 2.861254 -1.850140 0.114603 5 6 0 3.668770 -2.643559 0.558382 6 7 0 5.017199 -2.294542 0.552314 7 6 0 6.092443 -3.000377 1.011913 8 8 0 7.223343 -2.560256 0.994075 9 7 0 5.767913 -4.242166 1.505892 10 6 0 4.461964 -4.672978 1.553348 11 6 0 3.398742 -3.983900 1.115400 12 1 0 7.741671 -4.761171 1.549659 13 1 0 7.237502 -3.795145 3.762521 14 1 0 7.807025 -5.444878 3.953743 15 1 0 5.224051 -1.389425 0.185677 16 1 0 4.360110 -5.646158 1.978115 17 6 0 2.015458 -4.544407 1.199390 18 1 0 6.085994 -5.096481 4.086445 19 1 0 7.214731 -6.955699 2.065256 20 6 0 1.831594 -5.920491 1.345060 21 6 0 0.565033 -6.483415 1.449406 22 6 0 -0.550346 -5.646906 1.405873 23 6 0 -0.370757 -4.289200 1.254349 24 6 0 0.891796 -3.723926 1.148088 25 1 0 2.673314 -6.588768 1.354814 26 1 0 -1.539540 -6.064037 1.482570 27 1 0 -1.233562 -3.647439 1.217184 28 1 0 0.992821 -2.667340 1.030110 29 7 0 0.414124 -7.842556 1.579642 30 1 0 1.198479 -8.447586 1.605569 31 1 0 -0.485313 -8.250701 1.660152 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521161 0.000000 3 O 1.398301 2.420078 0.000000 4 O 5.474706 6.157084 6.056439 0.000000 5 C 4.265394 4.991190 4.856675 1.215950 0.000000 6 N 3.643382 4.408624 4.524674 2.244367 1.392878 7 C 2.432298 3.269431 3.495300 3.545249 2.491425 8 O 2.745594 3.437442 3.966932 4.506169 3.582144 9 N 1.463027 2.469270 2.286144 4.013246 2.803519 10 C 2.467397 3.240611 2.684131 3.549743 2.395341 11 C 3.732655 4.435529 3.990345 2.417316 1.476380 12 H 1.077867 2.147576 2.046384 5.861054 4.696321 13 H 2.150840 1.083145 3.346117 6.020124 4.932393 14 H 2.152986 1.086394 2.704384 7.219542 6.041607 15 H 4.430542 5.139579 5.398908 2.408344 2.032403 16 H 2.554143 3.183971 2.289674 4.486535 3.392520 17 C 4.933014 5.523201 4.897157 3.025097 2.599530 18 H 2.157321 1.084629 2.685073 6.059142 4.930215 19 H 1.932662 2.607302 0.947702 6.987456 5.782652 20 C 5.137140 5.727534 4.727792 4.375155 3.838276 21 C 6.468316 6.970477 5.961569 5.340558 5.017131 22 C 7.447328 7.893539 7.115354 5.265151 5.247787 23 C 7.301300 7.741968 7.218395 4.206415 4.417045 24 C 6.169128 6.660267 6.254397 2.908252 3.037521 25 H 4.499379 5.164461 3.871595 4.901840 4.146072 26 H 8.464015 8.874111 8.068238 6.244618 6.299229 27 H 8.244102 8.641878 8.238813 4.605810 5.047242 28 H 6.405763 6.868678 6.700239 2.235399 2.717314 29 N 7.023722 7.506848 6.277383 6.636552 6.218140 30 H 6.600817 7.109459 5.706712 6.965205 6.394190 31 H 8.004714 8.444960 7.247378 7.386163 7.064725 6 7 8 9 10 6 N 0.000000 7 C 1.365864 0.000000 8 O 2.265575 1.213656 0.000000 9 N 2.294803 1.375273 2.282336 0.000000 10 C 2.639566 2.397750 3.521590 1.375991 0.000000 11 C 2.406324 2.869504 4.082776 2.414986 1.340549 12 H 3.808110 2.471744 2.328382 2.041323 3.280894 13 H 4.181744 3.083611 3.031409 2.729816 3.654401 14 H 5.410865 4.191627 4.173890 3.405359 4.188932 15 H 0.998223 2.007969 2.453879 3.190124 3.637723 16 H 3.701081 3.306762 4.323104 2.043550 1.066714 17 C 3.806711 4.363597 5.576834 3.777064 2.475320 18 H 4.635004 3.721080 4.157975 2.736838 3.038652 19 H 5.370710 4.244247 4.524093 3.125609 3.612560 20 C 4.891219 5.176184 6.362808 4.282201 2.918651 21 C 6.178447 6.547916 7.741550 5.665364 4.298204 22 C 6.554727 7.161421 8.374200 6.473306 5.108183 23 C 5.788055 6.594906 7.792775 6.144002 4.857148 24 C 4.406476 5.252504 6.439436 4.916616 3.716321 25 H 4.957637 4.968356 6.087840 3.886631 2.628485 26 H 7.620058 8.237396 9.450039 7.531177 6.161015 27 H 6.429960 7.357389 8.529419 7.032617 5.796875 28 H 4.069752 5.110517 6.231546 5.050539 4.041203 29 N 7.281768 7.484138 8.637769 6.452232 5.141199 30 H 7.317917 7.346795 8.445920 6.210895 4.990063 31 H 8.184177 8.441148 9.604593 7.429332 6.106313 11 12 13 14 15 11 C 0.000000 12 H 4.433256 0.000000 13 H 4.666793 2.466607 0.000000 14 H 5.442758 2.500269 1.755717 0.000000 15 H 3.305668 4.423519 4.757655 6.108745 0.000000 16 H 2.105139 3.521609 3.858722 3.978045 4.698830 17 C 1.494890 5.741009 5.865218 6.476076 4.612657 18 H 4.157676 3.047783 1.767590 1.760949 5.449881 19 H 4.929056 2.315051 3.587524 2.489935 6.203147 20 C 2.501816 6.026184 6.291665 6.537370 5.777846 21 C 3.793289 7.381077 7.556397 7.732834 7.017991 22 C 4.294794 8.340428 8.344662 8.739457 7.277272 23 C 3.784394 8.131510 8.026246 8.688984 6.391607 24 C 2.520602 6.939591 6.863550 7.658575 5.014436 25 H 2.714572 5.391318 5.867980 5.866677 5.908156 26 H 5.371072 9.372450 9.347861 9.687535 8.323467 27 H 4.645622 9.050179 8.846439 9.615184 6.918339 28 H 2.743913 7.085268 6.908983 7.918063 4.499938 29 N 4.900275 7.949137 8.228304 8.126513 8.168320 30 H 5.000592 7.510402 7.922591 7.629093 8.248574 31 H 5.795535 8.937130 9.160448 9.049645 9.046990 16 17 18 19 20 16 H 0.000000 17 C 2.705117 0.000000 18 H 2.779546 5.020870 0.000000 19 H 3.141871 5.796248 2.969166 0.000000 20 C 2.620956 1.395934 5.127777 5.528879 0.000000 21 C 3.922135 2.434336 6.273641 6.694835 1.389945 22 C 4.943686 2.800265 7.178401 7.902161 2.398371 23 C 4.974563 2.400453 7.096626 8.081301 2.742205 24 C 4.051311 1.392278 6.123523 7.159963 2.397272 25 H 2.030344 2.153216 4.618994 4.611273 1.074794 26 H 5.935154 3.876529 8.115731 8.818835 3.376989 27 H 5.988577 3.370608 7.994265 9.112490 3.818154 28 H 4.594639 2.144254 6.417345 7.627170 3.374274 29 N 4.533625 3.686007 6.781969 6.875362 2.399705 30 H 4.240601 4.008396 6.424364 6.215491 2.618188 31 H 5.510251 4.494749 7.682322 7.818684 3.301093 21 22 23 24 25 21 C 0.000000 22 C 1.394888 0.000000 23 C 2.393393 1.377889 0.000000 24 C 2.795057 2.417452 1.387395 0.000000 25 H 2.113030 3.358824 3.816344 3.379920 0.000000 26 H 2.146207 1.076283 2.137332 3.391075 4.247329 27 H 3.366249 2.121380 1.075951 2.127856 4.892243 28 H 3.862802 3.376444 2.130741 1.067942 4.278678 29 N 1.373681 2.404428 3.653518 4.168635 2.593545 30 H 2.069688 3.307881 4.458479 4.755660 2.386047 31 H 2.066625 2.616990 3.983879 4.759236 3.582203 26 27 28 29 30 26 H 0.000000 27 H 2.450306 0.000000 28 H 4.260883 2.439749 0.000000 29 N 2.643738 4.521642 5.236386 0.000000 30 H 3.632241 5.395097 5.812460 0.990932 0.000000 31 H 2.434014 4.684668 5.809970 0.990985 1.696142 31 31 H 0.000000 Stoichiometry C12H13N3O3 Framework group C1[X(C12H13N3O3)] Deg. of freedom 87 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 -2.971275 1.482063 -0.024976 2 6 0 -3.269682 1.841849 1.422587 3 8 0 -2.285988 2.505776 -0.686518 4 8 0 0.124368 -3.029696 -0.207797 5 6 0 -0.468122 -1.968443 -0.172693 6 7 0 -1.857942 -1.978778 -0.264352 7 6 0 -2.732260 -0.930137 -0.225580 8 8 0 -3.936313 -1.077001 -0.266178 9 7 0 -2.119337 0.296653 -0.122201 10 6 0 -0.751112 0.405529 -0.024945 11 6 0 0.114800 -0.617505 -0.050769 12 1 0 -3.882954 1.234154 -0.543803 13 1 0 -3.787151 1.025896 1.912129 14 1 0 -3.907830 2.719944 1.466957 15 1 0 -2.275730 -2.882083 -0.341445 16 1 0 -0.419724 1.415140 0.068582 17 6 0 1.589737 -0.395762 0.049673 18 1 0 -2.352556 2.057408 1.960018 19 1 0 -2.823214 3.286353 -0.701583 20 6 0 2.123871 0.861721 -0.236807 21 6 0 3.485929 1.119549 -0.135473 22 6 0 4.339222 0.090464 0.262760 23 6 0 3.814439 -1.153401 0.538405 24 6 0 2.455726 -1.414954 0.436645 25 1 0 1.491156 1.663705 -0.570987 26 1 0 5.397299 0.269713 0.344784 27 1 0 4.476131 -1.945859 0.841462 28 1 0 2.084603 -2.391826 0.656847 29 7 0 3.984774 2.363739 -0.435711 30 1 0 3.389465 3.100972 -0.725614 31 1 0 4.953875 2.556711 -0.360509 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7030019 0.2635833 0.2006559 Standard basis: 6-31G(d) (6D, 7F) There are 296 symmetry adapted cartesian basis functions of A symmetry. There are 296 symmetry adapted basis functions of A symmetry. 296 basis functions, 556 primitive gaussians, 296 cartesian basis functions 65 alpha electrons 65 beta electrons nuclear repulsion energy 1295.4994839236 Hartrees. NAtoms= 31 NActive= 31 NUniq= 31 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= 296 RedAO= T EigKep= 3.86D-04 NBF= 296 NBsUse= 296 1.00D-06 EigRej= -1.00D+00 NBFU= 296 Initial guess from the checkpoint file: "gau.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000243 0.000017 -0.000231 Ang= 0.04 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -849.961531127 A.U. after 12 cycles NFock= 12 Conv=0.89D-08 -V/T= 2.0017 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 0.000503370 -0.000477106 -0.000124559 2 6 -0.000067945 0.000005246 -0.000123292 3 8 0.000103314 0.000714407 0.000128239 4 8 0.026111561 -0.023351572 0.013425012 5 6 -0.018391627 0.018545719 -0.013062450 6 7 -0.002161803 -0.000477027 0.000468403 7 6 0.018295403 0.005634214 0.000614461 8 8 -0.025618305 -0.010124861 0.000280738 9 7 0.001599804 0.004676240 -0.001668230 10 6 0.000908443 0.001488392 0.000895216 11 6 -0.000662869 0.003039413 -0.000189889 12 1 -0.000149019 -0.000000641 -0.000029977 13 1 -0.000024736 -0.000030246 -0.000060831 14 1 -0.000054030 0.000015996 -0.000081049 15 1 0.000130377 0.000230698 -0.000097353 16 1 -0.000214486 0.000279522 0.000897434 17 6 -0.000690139 -0.000011022 -0.001118569 18 1 0.000014579 -0.000017045 0.000000498 19 1 -0.000169611 0.000264454 -0.000060182 20 6 0.000476848 -0.000062985 -0.001187360 21 6 -0.000104089 0.000480575 -0.000112996 22 6 -0.000126534 0.000596343 0.000063070 23 6 0.000466476 0.000044221 0.000152008 24 6 -0.000319222 0.000034607 0.002366654 25 1 0.000086889 -0.000093247 -0.001313450 26 1 0.000021489 0.000004767 -0.000174935 27 1 0.000055428 -0.000011769 0.000028210 28 1 0.000071377 -0.000136108 -0.000406053 29 7 -0.000077152 -0.000941134 0.000676703 30 1 0.000121515 -0.000184695 -0.000053720 31 1 -0.000135303 -0.000135355 -0.000131751 ------------------------------------------------------------------- Cartesian Forces: Max 0.026111561 RMS 0.006088374 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.037477532 RMS 0.003847800 Search for a local minimum. Step number 27 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 6 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= -1 1 1 0 1 1 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00710055 RMS(Int)= 0.00001014 Iteration 2 RMS(Cart)= 0.00001671 RMS(Int)= 0.00000043 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000043 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87458 -0.00028 0.00000 -0.00037 -0.00037 2.87421 R2 2.64241 -0.00093 0.00000 -0.00124 -0.00124 2.64117 R3 2.76472 -0.00029 0.00000 -0.00038 -0.00038 2.76434 R4 2.03687 -0.00011 0.00000 -0.00015 -0.00015 2.03673 R5 2.04685 -0.00005 0.00000 -0.00006 -0.00006 2.04679 R6 2.05299 -0.00008 0.00000 -0.00010 -0.00010 2.05288 R7 2.04965 -0.00001 0.00000 -0.00001 -0.00001 2.04964 R8 1.79090 -0.00030 0.00000 -0.00040 -0.00040 1.79049 R9 2.29781 -0.03748 0.00000 -0.05000 -0.05000 2.24781 R10 2.63216 -0.00620 0.00000 -0.00827 -0.00827 2.62389 R11 2.78995 -0.00331 0.00000 -0.00442 -0.00442 2.78554 R12 2.58111 -0.00451 0.00000 -0.00601 -0.00601 2.57510 R13 1.88637 0.00027 0.00000 0.00036 0.00036 1.88673 R14 2.29348 -0.02755 0.00000 -0.03675 -0.03675 2.25673 R15 2.59889 -0.00635 0.00000 -0.00847 -0.00847 2.59042 R16 2.60025 -0.00105 0.00000 -0.00141 -0.00141 2.59884 R17 2.53327 -0.00038 0.00000 -0.00050 -0.00050 2.53277 R18 2.01580 0.00012 0.00000 0.00016 0.00016 2.01596 R19 2.82493 0.00023 0.00000 0.00031 0.00031 2.82524 R20 2.63793 0.00014 0.00000 0.00019 0.00019 2.63812 R21 2.63102 -0.00032 0.00000 -0.00043 -0.00043 2.63059 R22 2.62662 0.00043 0.00000 0.00057 0.00057 2.62719 R23 2.03107 0.00011 0.00000 0.00015 0.00015 2.03122 R24 2.63596 0.00043 0.00000 0.00057 0.00057 2.63653 R25 2.59588 0.00130 0.00000 0.00174 0.00174 2.59762 R26 2.60383 -0.00008 0.00000 -0.00010 -0.00010 2.60373 R27 2.03388 -0.00003 0.00000 -0.00005 -0.00005 2.03384 R28 2.62180 -0.00054 0.00000 -0.00071 -0.00071 2.62108 R29 2.03325 -0.00005 0.00000 -0.00007 -0.00007 2.03318 R30 2.01812 -0.00008 0.00000 -0.00011 -0.00011 2.01801 R31 1.87259 0.00021 0.00000 0.00028 0.00028 1.87287 R32 1.87269 0.00017 0.00000 0.00022 0.00022 1.87291 A1 1.95325 0.00011 0.00000 0.00015 0.00015 1.95340 A2 1.94885 0.00007 0.00000 0.00010 0.00010 1.94895 A3 1.92467 0.00002 0.00000 0.00003 0.00003 1.92469 A4 1.85081 -0.00024 0.00000 -0.00033 -0.00033 1.85048 A5 1.93390 0.00003 0.00000 0.00005 0.00005 1.93395 A6 1.84854 -0.00001 0.00000 -0.00002 -0.00002 1.84852 A7 1.92372 -0.00006 0.00000 -0.00008 -0.00008 1.92363 A8 1.92332 -0.00008 0.00000 -0.00010 -0.00010 1.92322 A9 1.93120 0.00003 0.00000 0.00004 0.00004 1.93124 A10 1.88577 0.00007 0.00000 0.00009 0.00009 1.88586 A11 1.90682 0.00003 0.00000 0.00004 0.00004 1.90686 A12 1.89211 0.00002 0.00000 0.00003 0.00003 1.89214 A13 1.90997 -0.00019 0.00000 -0.00025 -0.00025 1.90972 A14 2.06897 -0.00294 0.00000 -0.00392 -0.00392 2.06505 A15 2.22511 0.00089 0.00000 0.00118 0.00118 2.22629 A16 1.98908 0.00205 0.00000 0.00274 0.00274 1.99182 A17 2.25383 -0.00102 0.00000 -0.00136 -0.00136 2.25248 A18 2.01463 0.00058 0.00000 0.00078 0.00078 2.01541 A19 2.01421 0.00044 0.00000 0.00059 0.00059 2.01480 A20 2.14266 -0.00092 0.00000 -0.00123 -0.00123 2.14143 A21 1.98418 0.00202 0.00000 0.00270 0.00270 1.98688 A22 2.15629 -0.00110 0.00000 -0.00147 -0.00147 2.15481 A23 2.05809 -0.00027 0.00000 -0.00037 -0.00037 2.05773 A24 2.10623 0.00080 0.00000 0.00107 0.00107 2.10731 A25 2.11654 -0.00053 0.00000 -0.00070 -0.00070 2.11584 A26 2.19020 -0.00079 0.00000 -0.00105 -0.00105 2.18915 A27 1.97142 0.00050 0.00000 0.00066 0.00067 1.97209 A28 2.12153 0.00029 0.00000 0.00039 0.00039 2.12192 A29 2.03181 -0.00174 0.00000 -0.00232 -0.00232 2.02949 A30 2.13039 0.00137 0.00000 0.00183 0.00183 2.13222 A31 2.12095 0.00037 0.00000 0.00049 0.00049 2.12145 A32 2.09135 -0.00047 0.00000 -0.00062 -0.00062 2.09073 A33 2.12208 0.00021 0.00000 0.00028 0.00028 2.12236 A34 2.06971 0.00026 0.00000 0.00034 0.00034 2.07005 A35 2.12597 -0.00011 0.00000 -0.00014 -0.00014 2.12583 A36 2.10683 -0.00007 0.00000 -0.00010 -0.00010 2.10673 A37 2.05006 0.00017 0.00000 0.00023 0.00023 2.05029 A38 2.07535 -0.00042 0.00000 -0.00057 -0.00057 2.07479 A39 2.10358 0.00017 0.00000 0.00023 0.00023 2.10381 A40 2.10420 0.00025 0.00000 0.00034 0.00034 2.10453 A41 2.08303 0.00016 0.00000 0.00022 0.00022 2.08325 A42 2.09471 -0.00007 0.00000 -0.00010 -0.00010 2.09461 A43 2.10542 -0.00009 0.00000 -0.00012 -0.00012 2.10530 A44 2.12763 0.00014 0.00000 0.00019 0.00019 2.12782 A45 2.07945 -0.00005 0.00000 -0.00007 -0.00007 2.07938 A46 2.07611 -0.00009 0.00000 -0.00012 -0.00012 2.07598 A47 2.08463 -0.00004 0.00000 -0.00005 -0.00005 2.08458 A48 2.10687 -0.00008 0.00000 -0.00010 -0.00010 2.10677 A49 2.09168 0.00011 0.00000 0.00015 0.00015 2.09183 A50 2.11721 0.00005 0.00000 0.00006 0.00006 2.11727 A51 2.11170 0.00003 0.00000 0.00004 0.00004 2.11174 A52 2.05423 -0.00008 0.00000 -0.00010 -0.00010 2.05412 D1 -3.12733 0.00011 0.00000 0.00014 0.00014 -3.12719 D2 1.07608 0.00011 0.00000 0.00015 0.00015 1.07623 D3 -1.01631 0.00012 0.00000 0.00016 0.00016 -1.01615 D4 -1.05556 -0.00008 0.00000 -0.00010 -0.00010 -1.05567 D5 -3.13534 -0.00007 0.00000 -0.00009 -0.00009 -3.13543 D6 1.05546 -0.00006 0.00000 -0.00009 -0.00009 1.05538 D7 0.99461 -0.00003 0.00000 -0.00004 -0.00004 0.99456 D8 -1.08516 -0.00003 0.00000 -0.00003 -0.00003 -1.08520 D9 3.10564 -0.00002 0.00000 -0.00003 -0.00003 3.10561 D10 -1.07651 -0.00005 0.00000 -0.00006 -0.00006 -1.07657 D11 3.07768 -0.00004 0.00000 -0.00006 -0.00006 3.07762 D12 1.07954 0.00009 0.00000 0.00012 0.00012 1.07965 D13 1.59790 0.00001 0.00000 0.00002 0.00002 1.59792 D14 -1.47150 -0.00001 0.00000 -0.00001 -0.00001 -1.47151 D15 -2.55349 0.00004 0.00000 0.00005 0.00005 -2.55343 D16 0.66030 0.00002 0.00000 0.00002 0.00002 0.66032 D17 -0.49760 -0.00004 0.00000 -0.00006 -0.00006 -0.49765 D18 2.71619 -0.00007 0.00000 -0.00009 -0.00009 2.71610 D19 3.11999 0.00008 0.00000 0.00011 0.00011 3.12010 D20 0.01449 -0.00005 0.00000 -0.00007 -0.00007 0.01442 D21 -0.02917 0.00012 0.00000 0.00016 0.00016 -0.02901 D22 -3.13467 -0.00001 0.00000 -0.00002 -0.00002 -3.13469 D23 -3.13412 0.00006 0.00000 0.00008 0.00008 -3.13404 D24 -0.00060 0.00014 0.00000 0.00018 0.00018 -0.00041 D25 0.01585 0.00004 0.00000 0.00005 0.00005 0.01590 D26 -3.13381 0.00011 0.00000 0.00015 0.00015 -3.13366 D27 -3.09151 -0.00019 0.00000 -0.00026 -0.00026 -3.09177 D28 0.03847 -0.00014 0.00000 -0.00018 -0.00018 0.03829 D29 0.01400 -0.00006 0.00000 -0.00007 -0.00007 0.01393 D30 -3.13920 -0.00000 0.00000 -0.00000 -0.00000 -3.13920 D31 -3.10413 -0.00005 0.00000 -0.00007 -0.00007 -3.10419 D32 -0.03518 0.00003 0.00000 0.00004 0.00004 -0.03513 D33 0.02575 0.00001 0.00000 0.00001 0.00001 0.02576 D34 3.09470 0.00009 0.00000 0.00012 0.00012 3.09482 D35 3.09612 0.00009 0.00000 0.00012 0.00012 3.09624 D36 -0.05429 0.00040 0.00000 0.00053 0.00053 -0.05376 D37 0.02916 0.00006 0.00000 0.00007 0.00007 0.02923 D38 -3.12125 0.00036 0.00000 0.00048 0.00048 -3.12077 D39 -0.01798 -0.00009 0.00000 -0.00012 -0.00012 -0.01810 D40 3.13164 -0.00017 0.00000 -0.00023 -0.00023 3.13141 D41 3.13314 -0.00042 0.00000 -0.00056 -0.00056 3.13258 D42 -0.00043 -0.00051 0.00000 -0.00067 -0.00067 -0.00110 D43 2.80676 -0.00262 0.00000 -0.00349 -0.00349 2.80327 D44 -0.34516 -0.00279 0.00000 -0.00372 -0.00372 -0.34888 D45 -0.34331 -0.00254 0.00000 -0.00339 -0.00339 -0.34671 D46 2.78795 -0.00272 0.00000 -0.00362 -0.00362 2.78433 D47 3.12281 -0.00040 0.00000 -0.00053 -0.00053 3.12228 D48 -0.04678 -0.00077 0.00000 -0.00103 -0.00103 -0.04780 D49 -0.00876 -0.00023 0.00000 -0.00031 -0.00031 -0.00907 D50 3.10483 -0.00060 0.00000 -0.00080 -0.00080 3.10403 D51 -3.12135 0.00037 0.00000 0.00050 0.00050 -3.12085 D52 0.01809 0.00039 0.00000 0.00052 0.00052 0.01861 D53 0.01004 0.00020 0.00000 0.00026 0.00026 0.01030 D54 -3.13370 0.00021 0.00000 0.00029 0.00029 -3.13342 D55 0.00088 0.00011 0.00000 0.00015 0.00015 0.00103 D56 3.13110 0.00011 0.00000 0.00015 0.00015 3.13125 D57 -3.11359 0.00047 0.00000 0.00063 0.00063 -3.11296 D58 0.01663 0.00048 0.00000 0.00063 0.00063 0.01727 D59 0.00565 0.00004 0.00000 0.00005 0.00005 0.00571 D60 3.13892 -0.00010 0.00000 -0.00013 -0.00013 3.13879 D61 -3.12456 0.00004 0.00000 0.00005 0.00005 -3.12451 D62 0.00870 -0.00010 0.00000 -0.00013 -0.00013 0.00857 D63 0.00423 -0.00005 0.00000 -0.00007 -0.00007 0.00416 D64 3.13498 0.00012 0.00000 0.00016 0.00016 3.13514 D65 3.13426 -0.00005 0.00000 -0.00007 -0.00007 3.13419 D66 -0.01817 0.00012 0.00000 0.00016 0.00016 -0.01802 D67 -0.00430 -0.00007 0.00000 -0.00010 -0.00010 -0.00440 D68 3.13730 -0.00009 0.00000 -0.00011 -0.00011 3.13719 D69 -3.13751 0.00006 0.00000 0.00008 0.00008 -3.13743 D70 0.00409 0.00005 0.00000 0.00007 0.00007 0.00416 D71 -0.00371 -0.00005 0.00000 -0.00006 -0.00006 -0.00377 D72 3.14002 -0.00006 0.00000 -0.00009 -0.00009 3.13993 D73 3.13788 -0.00003 0.00000 -0.00005 -0.00005 3.13783 D74 -0.00158 -0.00005 0.00000 -0.00007 -0.00007 -0.00165 Item Value Threshold Converged? Maximum Force 0.037478 0.000450 NO RMS Force 0.003848 0.000300 NO Maximum Displacement 0.046211 0.001800 NO RMS Displacement 0.007101 0.001200 NO Predicted change in Energy=-1.044351D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 6.844472 -5.055853 2.067211 2 6 0 7.000055 -4.827599 3.562880 3 8 0 6.519022 -6.382847 1.772960 4 8 0 2.885708 -1.868612 0.122590 5 6 0 3.672276 -2.647207 0.558468 6 7 0 5.016435 -2.299161 0.552031 7 6 0 6.088140 -3.004184 1.011697 8 8 0 7.200956 -2.571236 0.993552 9 7 0 5.766552 -4.241697 1.505876 10 6 0 4.461602 -4.673052 1.554259 11 6 0 3.398862 -3.984311 1.115422 12 1 0 7.740930 -4.757473 1.548592 13 1 0 7.237366 -3.789420 3.760370 14 1 0 7.809468 -5.438062 3.953159 15 1 0 5.223992 -1.394379 0.184440 16 1 0 4.359747 -5.645622 1.980638 17 6 0 2.015010 -4.543858 1.199325 18 1 0 6.088091 -5.092017 4.087105 19 1 0 7.217608 -6.951238 2.067312 20 6 0 1.830915 -5.920310 1.342157 21 6 0 0.563974 -6.483028 1.447014 22 6 0 -0.550866 -5.645138 1.406640 23 6 0 -0.370422 -4.287319 1.257680 24 6 0 0.891982 -3.722713 1.151035 25 1 0 2.672541 -6.588874 1.348761 26 1 0 -1.540319 -6.061542 1.483609 27 1 0 -1.232790 -3.644901 1.222880 28 1 0 0.993626 -2.666027 1.035023 29 7 0 0.412234 -7.843251 1.574676 30 1 0 1.196298 -8.448994 1.598259 31 1 0 -0.487464 -8.251071 1.655377 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.520964 0.000000 3 O 1.397646 2.419505 0.000000 4 O 5.441679 6.125280 6.025198 0.000000 5 C 4.259191 4.985450 4.851181 1.189492 0.000000 6 N 3.638247 4.403744 4.519395 2.215804 1.388503 7 C 2.428063 3.265726 3.490063 3.512208 2.483797 8 O 2.730045 3.425344 3.949796 4.457984 3.556212 9 N 1.462825 2.469023 2.285184 3.980487 2.797494 10 C 2.467332 3.240708 2.684065 3.521080 2.391377 11 C 3.731801 4.435062 3.990079 2.392744 1.474042 12 H 1.077790 2.147364 2.045786 5.826850 4.689084 13 H 2.150583 1.083113 3.345397 5.988312 4.926124 14 H 2.152697 1.086339 2.703912 7.187325 6.035657 15 H 4.424610 5.133737 5.393080 2.386691 2.029112 16 H 2.555227 3.184946 2.291091 4.459926 3.389052 17 C 4.933465 5.524272 4.898680 3.012377 2.598945 18 H 2.157173 1.084623 2.684625 6.030172 4.925904 19 H 1.931765 2.606510 0.947488 6.955601 5.776735 20 C 5.138944 5.731111 4.730526 4.360755 3.836402 21 C 6.470404 6.974272 5.964803 5.332671 5.016431 22 C 7.448130 7.895198 7.117705 5.265071 5.248039 23 C 7.300732 7.741433 7.219501 4.212001 4.418401 24 C 6.168369 6.659304 6.255133 2.910383 3.039388 25 H 4.502370 5.170279 3.875281 4.881578 4.142555 26 H 8.465030 8.876034 8.070932 6.246819 6.299581 27 H 8.242927 8.640261 8.239510 4.618211 5.049407 28 H 6.403834 6.865832 6.699949 2.246860 2.720777 29 N 7.027508 7.513088 6.282114 6.627438 6.217671 30 H 6.605695 7.117432 5.712344 6.952204 6.393150 31 H 8.008515 8.451134 7.252236 7.379939 7.064696 6 7 8 9 10 6 N 0.000000 7 C 1.362682 0.000000 8 O 2.245239 1.194208 0.000000 9 N 2.290403 1.370792 2.260626 0.000000 10 C 2.635842 2.392722 3.498011 1.375246 0.000000 11 C 2.402849 2.864197 4.058023 2.413433 1.340283 12 H 3.802540 2.468601 2.319326 2.041082 3.280419 13 H 4.176943 3.080993 3.023339 2.729577 3.654121 14 H 5.405683 4.187951 4.165123 3.404995 4.189054 15 H 0.998415 2.005637 2.438860 3.185559 3.634191 16 H 3.697426 3.302027 4.301006 2.043405 1.066801 17 C 3.803447 4.358462 5.552262 3.776155 2.475577 18 H 4.630901 3.717147 4.142810 2.736635 3.039129 19 H 5.364985 4.239016 4.509729 3.124481 3.612329 20 C 4.887183 5.170779 6.338387 4.281796 2.919101 21 C 6.174961 6.542802 7.717335 5.665143 4.298722 22 C 6.551394 7.155908 8.349267 6.472191 5.107991 23 C 5.785234 6.589382 7.767912 6.142160 4.856460 24 C 4.404136 5.247452 6.415126 4.914945 3.715901 25 H 4.952802 4.962854 6.064167 3.886749 2.629323 26 H 7.616717 8.231860 9.425088 7.530119 6.160840 27 H 6.427586 7.351947 8.504905 7.030437 5.795947 28 H 4.068276 5.105778 6.208192 5.048293 4.040373 29 N 7.278833 7.479934 8.615021 6.453266 5.142758 30 H 7.314950 7.343033 8.424347 6.212657 4.992182 31 H 8.181412 8.436984 9.581770 7.430352 6.107838 11 12 13 14 15 11 C 0.000000 12 H 4.431587 0.000000 13 H 4.665603 2.466306 0.000000 14 H 5.442388 2.499969 1.755701 0.000000 15 H 3.302359 4.416592 4.751545 6.102401 0.000000 16 H 2.105197 3.522480 3.859226 3.979258 4.695350 17 C 1.495052 5.740538 5.865249 6.477573 4.609423 18 H 4.158109 3.047597 1.767583 1.760917 5.445180 19 H 4.928648 2.314204 3.586632 2.489261 6.196643 20 C 2.501591 6.026863 6.294296 6.541635 5.773849 21 C 3.793432 7.382177 7.559186 7.737564 7.014571 22 C 4.294590 8.340382 8.345076 8.742015 7.274044 23 C 3.784118 8.130172 8.024326 8.689098 6.388928 24 C 2.520744 6.938073 6.861267 7.658063 5.012160 25 H 2.713989 5.392821 5.872855 5.873268 5.903246 26 H 5.370844 9.372641 9.348473 9.690507 8.320226 27 H 4.645315 9.048290 8.843263 9.614171 6.916158 28 H 2.743994 7.082656 6.904624 7.915517 4.498509 29 N 4.901253 7.951886 8.233665 8.133953 8.165398 30 H 5.001781 7.514120 7.929745 7.638409 8.245532 31 H 5.796578 8.939971 9.165715 9.057146 9.044258 16 17 18 19 20 16 H 0.000000 17 C 2.705943 0.000000 18 H 2.780442 5.022922 0.000000 19 H 3.143170 5.797923 2.968514 0.000000 20 C 2.622613 1.396034 5.132675 5.532190 0.000000 21 C 3.923505 2.434591 6.278603 6.698868 1.390247 22 C 4.944046 2.799913 7.180988 7.905161 2.398491 23 C 4.974148 2.399896 7.096871 8.082708 2.742204 24 C 4.051076 1.392050 6.123320 7.160760 2.397406 25 H 2.033631 2.153316 4.626563 4.615762 1.074875 26 H 5.935555 3.876151 8.118547 8.822333 3.377155 27 H 5.987784 3.369997 7.993324 9.113406 3.818115 28 H 4.593794 2.143938 6.415155 7.626704 3.374277 29 N 4.536214 3.687245 6.789473 6.881242 2.400922 30 H 4.244116 4.009928 6.433762 6.222496 2.619651 31 H 5.512677 4.495974 7.689658 7.824793 3.302338 21 22 23 24 25 21 C 0.000000 22 C 1.395191 0.000000 23 C 2.393759 1.377833 0.000000 24 C 2.795449 2.417202 1.387017 0.000000 25 H 2.113507 3.359217 3.816422 3.379995 0.000000 26 H 2.146402 1.076259 2.137188 3.390696 4.247877 27 H 3.366536 2.121258 1.075914 2.127410 4.892283 28 H 3.863138 3.376190 2.130443 1.067883 4.278542 29 N 1.374602 2.405722 3.654818 4.169948 2.594897 30 H 2.070684 3.309216 4.459838 4.757138 2.387801 31 H 2.067586 2.618544 3.985373 4.760595 3.583650 26 27 28 29 30 26 H 0.000000 27 H 2.450042 0.000000 28 H 4.260473 2.439347 0.000000 29 N 2.644852 4.522832 5.237642 0.000000 30 H 3.633476 5.396359 5.813865 0.991079 0.000000 31 H 2.435579 4.686082 5.811298 0.991103 1.696316 31 31 H 0.000000 Stoichiometry C12H13N3O3 Framework group C1[X(C12H13N3O3)] Deg. of freedom 87 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 -2.972657 1.478130 -0.023713 2 6 0 -3.272738 1.835477 1.423901 3 8 0 -2.288893 2.503254 -0.683259 4 8 0 0.104799 -3.005848 -0.210989 5 6 0 -0.470971 -1.965616 -0.175007 6 7 0 -1.856389 -1.976091 -0.266919 7 6 0 -2.727488 -0.928952 -0.227038 8 8 0 -3.912214 -1.073494 -0.267826 9 7 0 -2.118514 0.294641 -0.121953 10 6 0 -0.751172 0.404477 -0.023900 11 6 0 0.114384 -0.618479 -0.050983 12 1 0 -3.883420 1.229210 -0.543503 13 1 0 -3.789073 1.017941 1.911926 14 1 0 -3.912480 2.712315 1.468809 15 1 0 -2.274730 -2.879221 -0.345522 16 1 0 -0.420019 1.414056 0.071764 17 6 0 1.589610 -0.397863 0.050094 18 1 0 -2.356427 2.052028 1.962312 19 1 0 -2.827448 3.282666 -0.697716 20 6 0 2.124326 0.858985 -0.238563 21 6 0 3.486659 1.116630 -0.136315 22 6 0 4.338774 0.087351 0.264986 23 6 0 3.812893 -1.155599 0.542382 24 6 0 2.454530 -1.416626 0.439754 25 1 0 1.492052 1.660244 -0.575562 26 1 0 5.396885 0.265904 0.347775 27 1 0 4.473770 -1.947856 0.847605 28 1 0 2.082596 -2.392820 0.661306 29 7 0 3.986840 2.360796 -0.438639 30 1 0 3.392217 3.097911 -0.730737 31 1 0 4.956090 2.553415 -0.362887 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7064412 0.2639367 0.2011780 Standard basis: 6-31G(d) (6D, 7F) There are 296 symmetry adapted cartesian basis functions of A symmetry. There are 296 symmetry adapted basis functions of A symmetry. 296 basis functions, 556 primitive gaussians, 296 cartesian basis functions 65 alpha electrons 65 beta electrons nuclear repulsion energy 1298.0521871702 Hartrees. NAtoms= 31 NActive= 31 NUniq= 31 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= 296 RedAO= T EigKep= 3.86D-04 NBF= 296 NBsUse= 296 1.00D-06 EigRej= -1.00D+00 NBFU= 296 Initial guess from the checkpoint file: "gau.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000322 0.000071 0.000144 Ang= -0.04 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -849.962700899 A.U. after 13 cycles NFock= 13 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 -0.000230792 -0.000007330 -0.000307476 2 6 0.000018139 -0.000071060 -0.000055817 3 8 0.000089956 0.000179273 0.000053424 4 8 -0.008010118 0.007038582 -0.003895032 5 6 0.005747891 -0.006878082 0.000950261 6 7 0.000664488 0.000365256 0.000216138 7 6 -0.005649671 -0.002010105 0.000245949 8 8 0.007857004 0.002829298 -0.000253610 9 7 -0.000310172 -0.001023225 0.000534969 10 6 -0.000348990 0.000324217 0.001303592 11 6 0.000284170 -0.000675739 0.001557181 12 1 -0.000016481 -0.000099467 -0.000000471 13 1 -0.000024313 0.000001564 -0.000001820 14 1 0.000004446 -0.000000386 0.000013194 15 1 0.000007273 -0.000149378 0.000059874 16 1 -0.000225314 0.000246198 0.000899457 17 6 0.000122393 -0.000160143 -0.001111810 18 1 0.000012797 -0.000001034 -0.000015215 19 1 -0.000044201 0.000063550 0.000003609 20 6 0.000099952 -0.000239675 -0.001209410 21 6 -0.000100063 0.000157137 -0.000064371 22 6 -0.000013025 0.000180053 0.000100995 23 6 0.000177695 0.000112552 0.000127210 24 6 -0.000138921 0.000060249 0.002251812 25 1 0.000057532 0.000011954 -0.001290436 26 1 -0.000002732 0.000004258 -0.000166865 27 1 -0.000016488 -0.000015764 0.000031446 28 1 0.000004423 0.000064487 -0.000369429 29 7 -0.000014862 -0.000218779 0.000597693 30 1 0.000035335 -0.000042218 -0.000060632 31 1 -0.000037353 -0.000046242 -0.000144411 ------------------------------------------------------------------- Cartesian Forces: Max 0.008010118 RMS 0.001896136 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011331288 RMS 0.001237449 Search for a local minimum. Step number 28 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 6 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 -1 1 1 0 1 1 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.01065112 RMS(Int)= 0.00002380 Iteration 2 RMS(Cart)= 0.00004024 RMS(Int)= 0.00000042 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000042 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87421 -0.00007 0.00000 -0.00030 -0.00030 2.87391 R2 2.64117 -0.00025 0.00000 -0.00112 -0.00112 2.64005 R3 2.76434 -0.00030 0.00000 -0.00131 -0.00131 2.76303 R4 2.03673 -0.00004 0.00000 -0.00018 -0.00018 2.03655 R5 2.04679 -0.00000 0.00000 -0.00002 -0.00002 2.04677 R6 2.05288 0.00001 0.00000 0.00004 0.00004 2.05292 R7 2.04964 -0.00002 0.00000 -0.00008 -0.00008 2.04956 R8 1.79049 -0.00007 0.00000 -0.00031 -0.00031 1.79019 R9 2.24781 0.01133 0.00000 0.05000 0.05000 2.29781 R10 2.62389 0.00205 0.00000 0.00906 0.00907 2.63296 R11 2.78554 0.00090 0.00000 0.00397 0.00397 2.78951 R12 2.57510 0.00145 0.00000 0.00640 0.00640 2.58150 R13 1.88673 -0.00016 0.00000 -0.00069 -0.00069 1.88604 R14 2.25673 0.00835 0.00000 0.03685 0.03685 2.29358 R15 2.59042 0.00134 0.00000 0.00589 0.00589 2.59632 R16 2.59884 0.00028 0.00000 0.00122 0.00122 2.60006 R17 2.53277 0.00001 0.00000 0.00005 0.00005 2.53282 R18 2.01596 0.00016 0.00000 0.00069 0.00069 2.01665 R19 2.82524 -0.00018 0.00000 -0.00082 -0.00082 2.82442 R20 2.63812 -0.00002 0.00000 -0.00008 -0.00008 2.63804 R21 2.63059 0.00002 0.00000 0.00007 0.00007 2.63066 R22 2.62719 0.00017 0.00000 0.00076 0.00076 2.62794 R23 2.03122 0.00003 0.00000 0.00013 0.00013 2.03135 R24 2.63653 0.00015 0.00000 0.00065 0.00065 2.63717 R25 2.59762 0.00034 0.00000 0.00151 0.00151 2.59913 R26 2.60373 -0.00002 0.00000 -0.00010 -0.00010 2.60362 R27 2.03384 -0.00001 0.00000 -0.00005 -0.00005 2.03379 R28 2.62108 -0.00022 0.00000 -0.00096 -0.00096 2.62012 R29 2.03318 0.00000 0.00000 0.00001 0.00001 2.03319 R30 2.01801 0.00010 0.00000 0.00046 0.00046 2.01847 R31 1.87287 0.00005 0.00000 0.00023 0.00023 1.87310 R32 1.87291 0.00004 0.00000 0.00018 0.00018 1.87310 A1 1.95340 -0.00004 0.00000 -0.00017 -0.00017 1.95323 A2 1.94895 0.00004 0.00000 0.00017 0.00017 1.94912 A3 1.92469 0.00001 0.00000 0.00006 0.00006 1.92476 A4 1.85048 -0.00001 0.00000 -0.00005 -0.00005 1.85043 A5 1.93395 -0.00002 0.00000 -0.00008 -0.00008 1.93387 A6 1.84852 0.00002 0.00000 0.00007 0.00007 1.84860 A7 1.92363 -0.00000 0.00000 -0.00002 -0.00002 1.92361 A8 1.92322 0.00002 0.00000 0.00010 0.00010 1.92332 A9 1.93124 -0.00002 0.00000 -0.00008 -0.00008 1.93117 A10 1.88586 0.00000 0.00000 0.00001 0.00001 1.88587 A11 1.90686 0.00000 0.00000 0.00000 0.00000 1.90686 A12 1.89214 -0.00000 0.00000 -0.00001 -0.00001 1.89213 A13 1.90972 -0.00005 0.00000 -0.00023 -0.00023 1.90949 A14 2.06505 0.00114 0.00000 0.00504 0.00504 2.07009 A15 2.22629 -0.00038 0.00000 -0.00167 -0.00167 2.22462 A16 1.99182 -0.00076 0.00000 -0.00336 -0.00336 1.98845 A17 2.25248 0.00026 0.00000 0.00114 0.00115 2.25362 A18 2.01541 -0.00009 0.00000 -0.00039 -0.00039 2.01502 A19 2.01480 -0.00017 0.00000 -0.00074 -0.00074 2.01406 A20 2.14143 0.00045 0.00000 0.00198 0.00198 2.14342 A21 1.98688 -0.00058 0.00000 -0.00256 -0.00256 1.98431 A22 2.15481 0.00013 0.00000 0.00058 0.00058 2.15540 A23 2.05773 -0.00010 0.00000 -0.00044 -0.00043 2.05729 A24 2.10731 -0.00020 0.00000 -0.00087 -0.00087 2.10643 A25 2.11584 0.00030 0.00000 0.00132 0.00132 2.11715 A26 2.18915 0.00016 0.00000 0.00072 0.00072 2.18986 A27 1.97209 0.00003 0.00000 0.00014 0.00015 1.97223 A28 2.12192 -0.00019 0.00000 -0.00085 -0.00085 2.12107 A29 2.02949 0.00062 0.00000 0.00275 0.00275 2.03224 A30 2.13222 -0.00041 0.00000 -0.00181 -0.00181 2.13041 A31 2.12145 -0.00021 0.00000 -0.00094 -0.00094 2.12051 A32 2.09073 -0.00002 0.00000 -0.00009 -0.00009 2.09064 A33 2.12236 -0.00008 0.00000 -0.00035 -0.00035 2.12201 A34 2.07005 0.00010 0.00000 0.00043 0.00043 2.07048 A35 2.12583 -0.00008 0.00000 -0.00036 -0.00036 2.12548 A36 2.10673 -0.00015 0.00000 -0.00065 -0.00065 2.10608 A37 2.05029 0.00022 0.00000 0.00096 0.00096 2.05125 A38 2.07479 -0.00011 0.00000 -0.00047 -0.00047 2.07431 A39 2.10381 0.00004 0.00000 0.00016 0.00016 2.10396 A40 2.10453 0.00007 0.00000 0.00032 0.00032 2.10485 A41 2.08325 0.00008 0.00000 0.00033 0.00033 2.08358 A42 2.09461 -0.00002 0.00000 -0.00009 -0.00009 2.09452 A43 2.10530 -0.00006 0.00000 -0.00025 -0.00025 2.10505 A44 2.12782 0.00001 0.00000 0.00003 0.00003 2.12784 A45 2.07938 -0.00003 0.00000 -0.00013 -0.00013 2.07926 A46 2.07598 0.00002 0.00000 0.00010 0.00010 2.07608 A47 2.08458 0.00001 0.00000 0.00003 0.00003 2.08461 A48 2.10677 -0.00001 0.00000 -0.00005 -0.00005 2.10672 A49 2.09183 0.00000 0.00000 0.00002 0.00002 2.09185 A50 2.11727 -0.00000 0.00000 -0.00001 -0.00001 2.11726 A51 2.11174 0.00002 0.00000 0.00008 0.00008 2.11183 A52 2.05412 -0.00001 0.00000 -0.00006 -0.00006 2.05406 D1 -3.12719 0.00001 0.00000 0.00003 0.00003 -3.12716 D2 1.07623 -0.00001 0.00000 -0.00003 -0.00003 1.07620 D3 -1.01615 -0.00001 0.00000 -0.00003 -0.00003 -1.01618 D4 -1.05567 -0.00001 0.00000 -0.00004 -0.00004 -1.05570 D5 -3.13543 -0.00002 0.00000 -0.00010 -0.00010 -3.13552 D6 1.05538 -0.00002 0.00000 -0.00010 -0.00010 1.05528 D7 0.99456 0.00005 0.00000 0.00020 0.00020 0.99477 D8 -1.08520 0.00003 0.00000 0.00014 0.00014 -1.08506 D9 3.10561 0.00003 0.00000 0.00014 0.00014 3.10575 D10 -1.07657 0.00002 0.00000 0.00010 0.00010 -1.07647 D11 3.07762 0.00001 0.00000 0.00003 0.00003 3.07765 D12 1.07965 0.00000 0.00000 0.00001 0.00001 1.07966 D13 1.59792 0.00005 0.00000 0.00021 0.00021 1.59813 D14 -1.47151 -0.00001 0.00000 -0.00002 -0.00002 -1.47154 D15 -2.55343 0.00002 0.00000 0.00007 0.00007 -2.55336 D16 0.66032 -0.00004 0.00000 -0.00017 -0.00016 0.66015 D17 -0.49765 -0.00000 0.00000 -0.00001 -0.00001 -0.49766 D18 2.71610 -0.00006 0.00000 -0.00024 -0.00024 2.71586 D19 3.12010 0.00005 0.00000 0.00020 0.00020 3.12030 D20 0.01442 -0.00007 0.00000 -0.00030 -0.00030 0.01412 D21 -0.02901 0.00010 0.00000 0.00045 0.00045 -0.02856 D22 -3.13469 -0.00001 0.00000 -0.00005 -0.00005 -3.13473 D23 -3.13404 0.00007 0.00000 0.00031 0.00031 -3.13373 D24 -0.00041 0.00015 0.00000 0.00065 0.00065 0.00024 D25 0.01590 0.00000 0.00000 0.00000 0.00000 0.01590 D26 -3.13366 0.00008 0.00000 0.00034 0.00034 -3.13332 D27 -3.09177 -0.00018 0.00000 -0.00079 -0.00079 -3.09255 D28 0.03829 -0.00011 0.00000 -0.00051 -0.00051 0.03778 D29 0.01393 -0.00006 0.00000 -0.00028 -0.00028 0.01364 D30 -3.13920 -0.00000 0.00000 -0.00000 -0.00000 -3.13921 D31 -3.10419 -0.00001 0.00000 -0.00005 -0.00005 -3.10425 D32 -0.03513 0.00002 0.00000 0.00009 0.00009 -0.03505 D33 0.02576 0.00005 0.00000 0.00024 0.00024 0.02600 D34 3.09482 0.00009 0.00000 0.00038 0.00038 3.09520 D35 3.09624 0.00013 0.00000 0.00056 0.00056 3.09680 D36 -0.05376 0.00041 0.00000 0.00182 0.00182 -0.05194 D37 0.02923 0.00009 0.00000 0.00040 0.00040 0.02963 D38 -3.12077 0.00038 0.00000 0.00166 0.00166 -3.11911 D39 -0.01810 -0.00010 0.00000 -0.00042 -0.00042 -0.01852 D40 3.13141 -0.00017 0.00000 -0.00075 -0.00075 3.13066 D41 3.13258 -0.00040 0.00000 -0.00179 -0.00179 3.13079 D42 -0.00110 -0.00048 0.00000 -0.00212 -0.00212 -0.00322 D43 2.80327 -0.00261 0.00000 -0.01150 -0.01150 2.79176 D44 -0.34888 -0.00275 0.00000 -0.01214 -0.01214 -0.36102 D45 -0.34671 -0.00252 0.00000 -0.01113 -0.01113 -0.35784 D46 2.78433 -0.00267 0.00000 -0.01177 -0.01177 2.77256 D47 3.12228 -0.00038 0.00000 -0.00169 -0.00169 3.12058 D48 -0.04780 -0.00073 0.00000 -0.00324 -0.00324 -0.05104 D49 -0.00907 -0.00024 0.00000 -0.00107 -0.00107 -0.01014 D50 3.10403 -0.00059 0.00000 -0.00262 -0.00262 3.10142 D51 -3.12085 0.00034 0.00000 0.00151 0.00151 -3.11934 D52 0.01861 0.00034 0.00000 0.00151 0.00151 0.02013 D53 0.01030 0.00020 0.00000 0.00087 0.00088 0.01118 D54 -3.13342 0.00020 0.00000 0.00088 0.00088 -3.13254 D55 0.00103 0.00012 0.00000 0.00055 0.00055 0.00158 D56 3.13125 0.00012 0.00000 0.00053 0.00053 3.13179 D57 -3.11296 0.00047 0.00000 0.00207 0.00207 -3.11088 D58 0.01727 0.00047 0.00000 0.00206 0.00206 0.01933 D59 0.00571 0.00004 0.00000 0.00017 0.00017 0.00587 D60 3.13879 -0.00009 0.00000 -0.00042 -0.00042 3.13837 D61 -3.12451 0.00004 0.00000 0.00018 0.00018 -3.12433 D62 0.00857 -0.00009 0.00000 -0.00040 -0.00040 0.00817 D63 0.00416 -0.00005 0.00000 -0.00021 -0.00021 0.00395 D64 3.13514 0.00012 0.00000 0.00054 0.00054 3.13568 D65 3.13419 -0.00005 0.00000 -0.00023 -0.00023 3.13396 D66 -0.01802 0.00012 0.00000 0.00052 0.00052 -0.01749 D67 -0.00440 -0.00008 0.00000 -0.00035 -0.00035 -0.00474 D68 3.13719 -0.00008 0.00000 -0.00036 -0.00036 3.13683 D69 -3.13743 0.00005 0.00000 0.00024 0.00024 -3.13719 D70 0.00416 0.00005 0.00000 0.00023 0.00023 0.00439 D71 -0.00377 -0.00004 0.00000 -0.00018 -0.00018 -0.00395 D72 3.13993 -0.00004 0.00000 -0.00019 -0.00019 3.13974 D73 3.13783 -0.00004 0.00000 -0.00018 -0.00018 3.13765 D74 -0.00165 -0.00004 0.00000 -0.00018 -0.00018 -0.00183 Item Value Threshold Converged? Maximum Force 0.011331 0.000450 NO RMS Force 0.001237 0.000300 NO Maximum Displacement 0.046314 0.001800 NO RMS Displacement 0.010657 0.001200 NO Predicted change in Energy=-1.669775D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 6.842582 -5.057448 2.071806 2 6 0 6.997626 -4.824074 3.566579 3 8 0 6.514429 -6.384253 1.782557 4 8 0 2.862730 -1.857116 0.102191 5 6 0 3.670086 -2.648340 0.550158 6 7 0 5.019306 -2.300713 0.543296 7 6 0 6.093490 -3.005896 1.006972 8 8 0 7.225464 -2.568477 0.987308 9 7 0 5.767423 -4.243436 1.506779 10 6 0 4.461226 -4.672948 1.556284 11 6 0 3.399123 -3.985362 1.114028 12 1 0 7.740039 -4.763242 1.552732 13 1 0 7.237152 -3.785722 3.760397 14 1 0 7.805338 -5.434947 3.959785 15 1 0 5.227762 -1.397987 0.172167 16 1 0 4.357434 -5.643302 1.988122 17 6 0 2.015835 -4.544884 1.199703 18 1 0 6.084680 -5.084451 4.091031 19 1 0 7.211470 -6.952840 2.079656 20 6 0 1.832005 -5.922137 1.334535 21 6 0 0.564877 -6.484795 1.442716 22 6 0 -0.549451 -5.645204 1.413212 23 6 0 -0.368673 -4.286729 1.271298 24 6 0 0.893155 -3.722662 1.161650 25 1 0 2.673773 -6.590654 1.330602 26 1 0 -1.538929 -6.061050 1.492476 27 1 0 -1.230776 -3.643558 1.244600 28 1 0 0.995070 -2.665170 1.051115 29 7 0 0.412561 -7.846431 1.563032 30 1 0 1.196317 -8.453029 1.578644 31 1 0 -0.487125 -8.254143 1.645569 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.520805 0.000000 3 O 1.397055 2.418755 0.000000 4 O 5.473640 6.156476 6.054215 0.000000 5 C 4.264263 4.990505 4.854497 1.215950 0.000000 6 N 3.641464 4.406965 4.521776 2.245479 1.393300 7 C 2.429789 3.267234 3.491707 3.546286 2.491869 8 O 2.741844 3.433987 3.962088 4.508095 3.583041 9 N 1.462135 2.468464 2.284113 4.013058 2.803261 10 C 2.466670 3.239977 2.682426 3.549435 2.395251 11 C 3.731504 4.434825 3.988326 2.416808 1.476143 12 H 1.077694 2.147198 2.045145 5.859846 4.694942 13 H 2.150421 1.083104 3.344629 6.019764 4.931858 14 H 2.152642 1.086358 2.703323 7.218815 6.040781 15 H 4.428084 5.137366 5.395528 2.410202 2.032883 16 H 2.554641 3.183281 2.289955 4.486210 3.392637 17 C 4.931609 5.522525 4.894930 3.024213 2.599103 18 H 2.156946 1.084581 2.683883 6.058671 4.929774 19 H 1.930972 2.605439 0.947325 6.984864 5.780094 20 C 5.137815 5.733359 4.726455 4.370979 3.835562 21 C 6.468590 6.974887 5.960098 5.337841 5.015713 22 C 7.444552 7.891110 7.112033 5.264158 5.246956 23 C 7.296370 7.734301 7.213743 4.208538 4.417685 24 C 6.164878 6.652921 6.250465 2.912377 3.039645 25 H 4.503230 5.178427 3.872661 4.893984 4.140480 26 H 8.461240 8.871572 8.065060 6.243441 6.298285 27 H 8.237868 8.630864 8.233408 4.610126 5.048877 28 H 6.399859 6.857048 6.695514 2.245342 2.721572 29 N 7.027265 7.517441 6.278451 6.633949 6.217519 30 H 6.607078 7.125755 5.709967 6.961531 6.393100 31 H 8.007818 8.454416 7.248242 7.384138 7.064514 6 7 8 9 10 6 N 0.000000 7 C 1.366071 0.000000 8 O 2.266269 1.213708 0.000000 9 N 2.293938 1.373911 2.280619 0.000000 10 C 2.639146 2.396891 3.520446 1.375892 0.000000 11 C 2.405986 2.868873 4.082219 2.414477 1.340309 12 H 3.805969 2.469259 2.324109 2.040472 3.280058 13 H 4.180171 3.081791 3.028505 2.729175 3.653908 14 H 5.409047 4.189249 4.169955 3.404414 4.188143 15 H 0.998051 2.007924 2.454652 3.188888 3.637131 16 H 3.701148 3.306426 4.322241 2.044354 1.067167 17 C 3.806312 4.362671 5.575978 3.776185 2.474568 18 H 4.633642 3.719124 4.155070 2.736113 3.038071 19 H 5.367334 4.240153 4.518414 3.123193 3.610495 20 C 4.888728 5.174168 6.360582 4.281964 2.919324 21 C 6.177170 6.546615 7.740049 5.665181 4.298514 22 C 6.553886 7.159584 8.372392 6.471213 5.106137 23 C 5.788312 6.593174 7.791274 6.140765 4.853690 24 C 4.407882 5.251777 6.438996 4.914143 3.713477 25 H 4.952269 4.964845 6.083884 3.887305 2.631258 26 H 7.619155 8.235503 9.448166 7.529057 6.158958 27 H 6.431064 7.355811 8.528188 7.028753 5.792726 28 H 4.072491 5.109983 6.231470 5.047168 4.037401 29 N 7.281274 7.484179 8.637355 6.454400 5.144194 30 H 7.316979 7.347133 8.445605 6.214567 4.994912 31 H 8.184077 8.441350 9.604381 7.431312 6.108937 11 12 13 14 15 11 C 0.000000 12 H 4.431830 0.000000 13 H 4.666218 2.466217 0.000000 14 H 5.441908 2.499872 1.755714 0.000000 15 H 3.305380 4.420683 4.755452 6.106308 0.000000 16 H 2.105034 3.522228 3.858022 3.977299 4.698709 17 C 1.494620 5.739235 5.864778 6.475230 4.612512 18 H 4.157254 3.047352 1.767542 1.760891 5.448102 19 H 4.926699 2.313304 3.585552 2.488285 6.199195 20 C 2.501115 6.024577 6.297991 6.542935 5.774963 21 C 3.793171 7.379621 7.561474 7.737059 7.016581 22 C 4.293695 8.337444 8.342549 8.736804 7.277035 23 C 3.783099 8.127575 8.018428 8.681061 6.393200 24 C 2.520149 6.936539 6.855929 7.651127 5.017172 25 H 2.713040 5.390346 5.881834 5.880580 5.901578 26 H 5.369922 9.369482 9.345597 9.684779 8.323190 27 H 4.644334 9.045671 8.834888 9.603784 6.921374 28 H 2.743416 7.081535 6.896334 7.906438 4.504884 29 N 4.901939 7.949723 8.239709 8.137127 8.167197 30 H 5.002826 7.512356 7.939488 7.645770 8.246475 31 H 5.797236 8.937631 9.170809 9.059161 9.046421 16 17 18 19 20 16 H 0.000000 17 C 2.703925 0.000000 18 H 2.778114 5.020598 0.000000 19 H 3.141463 5.793720 2.967518 0.000000 20 C 2.623494 1.395993 5.136656 5.527767 0.000000 21 C 3.922890 2.434664 6.280346 6.693426 1.390647 22 C 4.940450 2.799461 7.176130 7.898478 2.398794 23 C 4.968924 2.399510 7.087525 8.075900 2.742542 24 C 4.046374 1.392088 6.114546 7.155270 2.397710 25 H 2.040716 2.152949 4.639278 4.613346 1.074944 26 H 5.931887 3.875671 8.113301 8.815303 3.377490 27 H 5.981630 3.369702 7.980867 9.106052 3.818459 28 H 4.588327 2.144147 6.402978 7.621394 3.374703 29 N 4.538337 3.688184 6.796488 6.876814 2.402070 30 H 4.249105 4.011084 6.446355 6.219618 2.620897 31 H 5.513945 4.496911 7.695184 7.819859 3.303537 21 22 23 24 25 21 C 0.000000 22 C 1.395533 0.000000 23 C 2.394241 1.377778 0.000000 24 C 2.795736 2.416725 1.386507 0.000000 25 H 2.114525 3.360040 3.816813 3.380018 0.000000 26 H 2.146634 1.076233 2.136968 3.390064 4.248946 27 H 3.366935 2.121136 1.075920 2.127021 4.892675 28 H 3.863671 3.375983 2.130195 1.068127 4.278502 29 N 1.375401 2.406930 3.656078 4.171036 2.596936 30 H 2.071506 3.310431 4.461133 4.758378 2.390155 31 H 2.068441 2.620007 3.986788 4.761687 3.585760 26 27 28 29 30 26 H 0.000000 27 H 2.449626 0.000000 28 H 4.260042 2.439072 0.000000 29 N 2.645917 4.523947 5.238973 0.000000 30 H 3.634634 5.397534 5.815333 0.991201 0.000000 31 H 2.437086 4.687354 5.812650 0.991199 1.696471 31 31 H 0.000000 Stoichiometry C12H13N3O3 Framework group C1[X(C12H13N3O3)] Deg. of freedom 87 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 -2.970350 1.481540 -0.020023 2 6 0 -3.270987 1.835696 1.428093 3 8 0 -2.284335 2.506738 -0.675854 4 8 0 0.124979 -3.028509 -0.217848 5 6 0 -0.468057 -1.967688 -0.179074 6 7 0 -1.858221 -1.976770 -0.272064 7 6 0 -2.731802 -0.927368 -0.230091 8 8 0 -3.936078 -1.072069 -0.273325 9 7 0 -2.118724 0.297300 -0.120760 10 6 0 -0.750717 0.405581 -0.021204 11 6 0 0.114643 -0.617506 -0.050752 12 1 0 -3.881032 1.235883 -0.541305 13 1 0 -3.789283 1.017883 1.913544 14 1 0 -3.909073 2.713670 1.474810 15 1 0 -2.276760 -2.879150 -0.353553 16 1 0 -0.418512 1.414739 0.079220 17 6 0 1.589247 -0.396156 0.051413 18 1 0 -2.354725 2.049050 1.967778 19 1 0 -2.821448 3.286978 -0.688511 20 6 0 2.124474 0.858219 -0.246705 21 6 0 3.486808 1.116956 -0.141830 22 6 0 4.337292 0.090548 0.271301 23 6 0 3.810421 -1.150013 0.557112 24 6 0 2.452899 -1.411759 0.452117 25 1 0 1.492705 1.655352 -0.594485 26 1 0 5.395169 0.269416 0.356040 27 1 0 4.470330 -1.939685 0.871028 28 1 0 2.080103 -2.386360 0.680312 29 7 0 3.988428 2.359229 -0.453058 30 1 0 3.394830 3.093898 -0.753694 31 1 0 4.957556 2.552415 -0.375943 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7034007 0.2634801 0.2008146 Standard basis: 6-31G(d) (6D, 7F) There are 296 symmetry adapted cartesian basis functions of A symmetry. There are 296 symmetry adapted basis functions of A symmetry. 296 basis functions, 556 primitive gaussians, 296 cartesian basis functions 65 alpha electrons 65 beta electrons nuclear repulsion energy 1295.6434810139 Hartrees. NAtoms= 31 NActive= 31 NUniq= 31 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= 296 RedAO= T EigKep= 3.86D-04 NBF= 296 NBsUse= 296 1.00D-06 EigRej= -1.00D+00 NBFU= 296 Initial guess from the checkpoint file: "gau.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 0.000171 0.000011 -0.000007 Ang= 0.02 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -849.961715506 A.U. after 13 cycles NFock= 13 Conv=0.64D-08 -V/T= 2.0017 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 0.000824878 -0.000215526 0.000053525 2 6 -0.000019952 0.000116425 0.000053546 3 8 -0.000236168 -0.000083062 -0.000118451 4 8 0.026230256 -0.023367890 0.013599412 5 6 -0.018194741 0.018594261 -0.013175889 6 7 -0.002344377 -0.000470184 0.000453538 7 6 0.018305316 0.006283110 0.000186858 8 8 -0.025662771 -0.009677278 0.000210384 9 7 0.001188289 0.004156160 -0.001456189 10 6 0.000783819 0.001118726 0.001235180 11 6 -0.000733432 0.003013237 -0.000335052 12 1 -0.000023818 0.000061199 -0.000040556 13 1 -0.000005363 -0.000008524 -0.000015127 14 1 -0.000030224 0.000009998 -0.000055785 15 1 0.000132446 0.000390542 -0.000174234 16 1 -0.000179172 0.000513727 0.000694193 17 6 -0.000526397 -0.000274168 -0.001091825 18 1 -0.000015614 -0.000028203 0.000030289 19 1 0.000079283 -0.000096254 0.000033348 20 6 -0.000027784 -0.000286020 -0.001248223 21 6 -0.000221799 -0.000134226 -0.000034723 22 6 0.000308441 -0.000317021 0.000122967 23 6 -0.000135191 0.000020910 0.000142938 24 6 0.000273256 0.000448684 0.002356157 25 1 0.000029892 -0.000035717 -0.001217140 26 1 -0.000002377 -0.000027523 -0.000152504 27 1 0.000009759 -0.000021437 0.000029300 28 1 0.000104406 -0.000159765 -0.000388445 29 7 0.000107285 0.000395516 0.000548530 30 1 -0.000054934 0.000052608 -0.000075445 31 1 0.000036786 0.000027697 -0.000170577 ------------------------------------------------------------------- Cartesian Forces: Max 0.026230256 RMS 0.006090285 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.037631887 RMS 0.003841027 Search for a local minimum. Step number 29 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 6 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 -1 1 1 0 1 1 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00700745 RMS(Int)= 0.00000966 Iteration 2 RMS(Cart)= 0.00001605 RMS(Int)= 0.00000039 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000039 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87391 0.00002 0.00000 0.00003 0.00003 2.87393 R2 2.64005 0.00022 0.00000 0.00030 0.00030 2.64035 R3 2.76303 0.00053 0.00000 0.00071 0.00071 2.76374 R4 2.03655 0.00002 0.00000 0.00002 0.00002 2.03657 R5 2.04677 -0.00001 0.00000 -0.00002 -0.00002 2.04675 R6 2.05292 -0.00005 0.00000 -0.00006 -0.00006 2.05286 R7 2.04956 0.00003 0.00000 0.00005 0.00005 2.04961 R8 1.79019 0.00013 0.00000 0.00017 0.00017 1.79035 R9 2.29781 -0.03763 0.00000 -0.05000 -0.05000 2.24781 R10 2.63296 -0.00655 0.00000 -0.00870 -0.00870 2.62425 R11 2.78951 -0.00326 0.00000 -0.00434 -0.00434 2.78517 R12 2.58150 -0.00457 0.00000 -0.00607 -0.00606 2.57544 R13 1.88604 0.00045 0.00000 0.00059 0.00059 1.88664 R14 2.29358 -0.02743 0.00000 -0.03644 -0.03644 2.25714 R15 2.59632 -0.00500 0.00000 -0.00664 -0.00664 2.58968 R16 2.60006 -0.00090 0.00000 -0.00120 -0.00120 2.59886 R17 2.53282 -0.00021 0.00000 -0.00028 -0.00028 2.53254 R18 2.01665 -0.00017 0.00000 -0.00022 -0.00022 2.01643 R19 2.82442 0.00014 0.00000 0.00019 0.00019 2.82461 R20 2.63804 -0.00009 0.00000 -0.00012 -0.00012 2.63793 R21 2.63066 -0.00022 0.00000 -0.00029 -0.00029 2.63038 R22 2.62794 -0.00019 0.00000 -0.00025 -0.00025 2.62769 R23 2.03135 0.00005 0.00000 0.00007 0.00007 2.03142 R24 2.63717 -0.00032 0.00000 -0.00043 -0.00043 2.63674 R25 2.59913 -0.00045 0.00000 -0.00060 -0.00060 2.59853 R26 2.60362 0.00017 0.00000 0.00023 0.00023 2.60385 R27 2.03379 0.00000 0.00000 0.00000 0.00000 2.03379 R28 2.62012 0.00018 0.00000 0.00023 0.00023 2.62035 R29 2.03319 -0.00002 0.00000 -0.00003 -0.00003 2.03317 R30 2.01847 -0.00011 0.00000 -0.00014 -0.00014 2.01832 R31 1.87310 -0.00008 0.00000 -0.00010 -0.00010 1.87300 R32 1.87310 -0.00006 0.00000 -0.00008 -0.00008 1.87302 A1 1.95323 0.00009 0.00000 0.00012 0.00012 1.95335 A2 1.94912 -0.00004 0.00000 -0.00005 -0.00005 1.94907 A3 1.92476 0.00000 0.00000 0.00001 0.00001 1.92477 A4 1.85043 -0.00009 0.00000 -0.00012 -0.00012 1.85031 A5 1.93387 0.00002 0.00000 0.00003 0.00003 1.93390 A6 1.84860 -0.00000 0.00000 -0.00000 -0.00000 1.84859 A7 1.92361 -0.00001 0.00000 -0.00001 -0.00001 1.92360 A8 1.92332 -0.00007 0.00000 -0.00009 -0.00009 1.92323 A9 1.93117 0.00003 0.00000 0.00004 0.00004 1.93121 A10 1.88587 0.00003 0.00000 0.00004 0.00004 1.88591 A11 1.90686 0.00001 0.00000 0.00001 0.00001 1.90687 A12 1.89213 0.00001 0.00000 0.00001 0.00001 1.89214 A13 1.90949 0.00005 0.00000 0.00006 0.00006 1.90955 A14 2.07009 -0.00307 0.00000 -0.00407 -0.00407 2.06601 A15 2.22462 0.00082 0.00000 0.00109 0.00109 2.22571 A16 1.98845 0.00224 0.00000 0.00298 0.00298 1.99144 A17 2.25362 -0.00104 0.00000 -0.00138 -0.00138 2.25224 A18 2.01502 0.00056 0.00000 0.00074 0.00074 2.01576 A19 2.01406 0.00048 0.00000 0.00064 0.00064 2.01470 A20 2.14342 -0.00139 0.00000 -0.00185 -0.00185 2.14156 A21 1.98431 0.00210 0.00000 0.00279 0.00279 1.98710 A22 2.15540 -0.00070 0.00000 -0.00094 -0.00094 2.15446 A23 2.05729 0.00016 0.00000 0.00021 0.00021 2.05751 A24 2.10643 0.00070 0.00000 0.00093 0.00093 2.10736 A25 2.11715 -0.00086 0.00000 -0.00114 -0.00114 2.11602 A26 2.18986 -0.00088 0.00000 -0.00117 -0.00117 2.18869 A27 1.97223 0.00055 0.00000 0.00073 0.00073 1.97296 A28 2.12107 0.00033 0.00000 0.00044 0.00044 2.12151 A29 2.03224 -0.00157 0.00000 -0.00208 -0.00208 2.03016 A30 2.13041 0.00112 0.00000 0.00149 0.00149 2.13191 A31 2.12051 0.00044 0.00000 0.00059 0.00059 2.12110 A32 2.09064 -0.00037 0.00000 -0.00049 -0.00049 2.09015 A33 2.12201 0.00016 0.00000 0.00022 0.00022 2.12223 A34 2.07048 0.00020 0.00000 0.00027 0.00027 2.07075 A35 2.12548 -0.00002 0.00000 -0.00003 -0.00003 2.12544 A36 2.10608 -0.00011 0.00000 -0.00015 -0.00015 2.10594 A37 2.05125 0.00013 0.00000 0.00017 0.00017 2.05142 A38 2.07431 0.00002 0.00000 0.00002 0.00002 2.07433 A39 2.10396 -0.00003 0.00000 -0.00004 -0.00004 2.10392 A40 2.10485 0.00002 0.00000 0.00002 0.00002 2.10487 A41 2.08358 0.00006 0.00000 0.00007 0.00007 2.08365 A42 2.09452 -0.00004 0.00000 -0.00006 -0.00006 2.09447 A43 2.10505 -0.00001 0.00000 -0.00002 -0.00002 2.10503 A44 2.12784 -0.00005 0.00000 -0.00006 -0.00006 2.12778 A45 2.07926 0.00001 0.00000 0.00001 0.00001 2.07927 A46 2.07608 0.00004 0.00000 0.00005 0.00005 2.07614 A47 2.08461 -0.00020 0.00000 -0.00027 -0.00027 2.08434 A48 2.10672 -0.00003 0.00000 -0.00004 -0.00004 2.10668 A49 2.09185 0.00023 0.00000 0.00031 0.00031 2.09216 A50 2.11726 -0.00001 0.00000 -0.00001 -0.00001 2.11725 A51 2.11183 -0.00001 0.00000 -0.00002 -0.00002 2.11181 A52 2.05406 0.00002 0.00000 0.00003 0.00003 2.05409 D1 -3.12716 0.00005 0.00000 0.00007 0.00007 -3.12709 D2 1.07620 0.00006 0.00000 0.00008 0.00008 1.07628 D3 -1.01618 0.00007 0.00000 0.00010 0.00010 -1.01608 D4 -1.05570 -0.00002 0.00000 -0.00003 -0.00003 -1.05573 D5 -3.13552 -0.00001 0.00000 -0.00002 -0.00002 -3.13554 D6 1.05528 -0.00000 0.00000 -0.00000 -0.00000 1.05528 D7 0.99477 -0.00005 0.00000 -0.00006 -0.00006 0.99471 D8 -1.08506 -0.00004 0.00000 -0.00005 -0.00005 -1.08510 D9 3.10575 -0.00002 0.00000 -0.00003 -0.00003 3.10572 D10 -1.07647 -0.00004 0.00000 -0.00006 -0.00006 -1.07653 D11 3.07765 0.00000 0.00000 0.00000 0.00000 3.07765 D12 1.07966 0.00004 0.00000 0.00006 0.00006 1.07972 D13 1.59813 -0.00003 0.00000 -0.00003 -0.00003 1.59810 D14 -1.47154 -0.00004 0.00000 -0.00005 -0.00005 -1.47158 D15 -2.55336 0.00001 0.00000 0.00001 0.00001 -2.55335 D16 0.66015 -0.00000 0.00000 -0.00000 -0.00000 0.66015 D17 -0.49766 -0.00001 0.00000 -0.00001 -0.00001 -0.49768 D18 2.71586 -0.00002 0.00000 -0.00003 -0.00003 2.71583 D19 3.12030 0.00008 0.00000 0.00011 0.00011 3.12041 D20 0.01412 -0.00005 0.00000 -0.00006 -0.00006 0.01406 D21 -0.02856 0.00012 0.00000 0.00016 0.00016 -0.02840 D22 -3.13473 -0.00001 0.00000 -0.00002 -0.00002 -3.13475 D23 -3.13373 0.00006 0.00000 0.00008 0.00008 -3.13364 D24 0.00024 0.00013 0.00000 0.00017 0.00017 0.00041 D25 0.01590 0.00004 0.00000 0.00006 0.00006 0.01596 D26 -3.13332 0.00011 0.00000 0.00015 0.00015 -3.13318 D27 -3.09255 -0.00017 0.00000 -0.00022 -0.00022 -3.09277 D28 0.03778 -0.00014 0.00000 -0.00019 -0.00019 0.03760 D29 0.01364 -0.00004 0.00000 -0.00005 -0.00005 0.01360 D30 -3.13921 -0.00001 0.00000 -0.00001 -0.00001 -3.13922 D31 -3.10425 -0.00004 0.00000 -0.00006 -0.00006 -3.10431 D32 -0.03505 0.00003 0.00000 0.00005 0.00005 -0.03500 D33 0.02600 -0.00002 0.00000 -0.00003 -0.00003 0.02597 D34 3.09520 0.00006 0.00000 0.00008 0.00008 3.09527 D35 3.09680 0.00011 0.00000 0.00015 0.00015 3.09695 D36 -0.05194 0.00037 0.00000 0.00050 0.00050 -0.05144 D37 0.02963 0.00005 0.00000 0.00007 0.00007 0.02970 D38 -3.11911 0.00032 0.00000 0.00042 0.00042 -3.11869 D39 -0.01852 -0.00010 0.00000 -0.00013 -0.00013 -0.01865 D40 3.13066 -0.00017 0.00000 -0.00022 -0.00022 3.13043 D41 3.13079 -0.00038 0.00000 -0.00051 -0.00051 3.13028 D42 -0.00322 -0.00045 0.00000 -0.00060 -0.00060 -0.00382 D43 2.79176 -0.00261 0.00000 -0.00347 -0.00347 2.78829 D44 -0.36102 -0.00278 0.00000 -0.00370 -0.00370 -0.36472 D45 -0.35784 -0.00255 0.00000 -0.00339 -0.00339 -0.36123 D46 2.77256 -0.00272 0.00000 -0.00362 -0.00362 2.76894 D47 3.12058 -0.00038 0.00000 -0.00051 -0.00051 3.12008 D48 -0.05104 -0.00072 0.00000 -0.00095 -0.00095 -0.05200 D49 -0.01014 -0.00021 0.00000 -0.00029 -0.00029 -0.01043 D50 3.10142 -0.00055 0.00000 -0.00073 -0.00073 3.10068 D51 -3.11934 0.00034 0.00000 0.00046 0.00046 -3.11889 D52 0.02013 0.00037 0.00000 0.00050 0.00050 0.02062 D53 0.01118 0.00017 0.00000 0.00023 0.00023 0.01141 D54 -3.13254 0.00020 0.00000 0.00027 0.00027 -3.13227 D55 0.00158 0.00011 0.00000 0.00015 0.00015 0.00172 D56 3.13179 0.00010 0.00000 0.00014 0.00014 3.13192 D57 -3.11088 0.00044 0.00000 0.00059 0.00059 -3.11030 D58 0.01933 0.00043 0.00000 0.00058 0.00058 0.01990 D59 0.00587 0.00003 0.00000 0.00004 0.00004 0.00592 D60 3.13837 -0.00009 0.00000 -0.00012 -0.00012 3.13826 D61 -3.12433 0.00004 0.00000 0.00005 0.00005 -3.12428 D62 0.00817 -0.00008 0.00000 -0.00011 -0.00011 0.00806 D63 0.00395 -0.00006 0.00000 -0.00007 -0.00007 0.00387 D64 3.13568 0.00014 0.00000 0.00018 0.00018 3.13586 D65 3.13396 -0.00006 0.00000 -0.00008 -0.00008 3.13387 D66 -0.01749 0.00013 0.00000 0.00017 0.00017 -0.01732 D67 -0.00474 -0.00007 0.00000 -0.00010 -0.00010 -0.00484 D68 3.13683 -0.00008 0.00000 -0.00010 -0.00010 3.13673 D69 -3.13719 0.00005 0.00000 0.00007 0.00007 -3.13712 D70 0.00439 0.00005 0.00000 0.00006 0.00006 0.00445 D71 -0.00395 -0.00003 0.00000 -0.00004 -0.00004 -0.00399 D72 3.13974 -0.00006 0.00000 -0.00008 -0.00008 3.13966 D73 3.13765 -0.00003 0.00000 -0.00003 -0.00003 3.13762 D74 -0.00183 -0.00006 0.00000 -0.00007 -0.00007 -0.00191 Item Value Threshold Converged? Maximum Force 0.037632 0.000450 NO RMS Force 0.003841 0.000300 NO Maximum Displacement 0.044992 0.001800 NO RMS Displacement 0.007008 0.001200 NO Predicted change in Energy=-8.589129D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 6.843347 -5.054964 2.072158 2 6 0 6.999247 -4.819271 3.566492 3 8 0 6.516840 -6.382760 1.784831 4 8 0 2.886538 -1.876035 0.110292 5 6 0 3.673237 -2.652219 0.550217 6 7 0 5.017812 -2.305034 0.542697 7 6 0 6.088814 -3.008909 1.006277 8 8 0 7.202405 -2.577458 0.985815 9 7 0 5.766185 -4.243162 1.506793 10 6 0 4.460926 -4.673372 1.557315 11 6 0 3.399220 -3.986073 1.114111 12 1 0 7.739923 -4.760069 1.551929 13 1 0 7.237356 -3.780295 3.758655 14 1 0 7.808198 -5.428380 3.959790 15 1 0 5.226498 -1.402470 0.170461 16 1 0 4.357210 -5.642930 1.990663 17 6 0 2.015367 -4.544478 1.199658 18 1 0 6.087129 -5.080317 4.092101 19 1 0 7.214986 -6.950058 2.082084 20 6 0 1.830994 -5.921869 1.331660 21 6 0 0.563814 -6.484006 1.440242 22 6 0 -0.549924 -5.643905 1.413896 23 6 0 -0.368692 -4.285104 1.274537 24 6 0 0.893405 -3.721405 1.164534 25 1 0 2.672496 -6.590753 1.324702 26 1 0 -1.539504 -6.059460 1.493426 27 1 0 -1.230519 -3.641495 1.250177 28 1 0 0.996049 -2.663856 1.055963 29 7 0 0.410995 -7.845498 1.557861 30 1 0 1.194422 -8.452488 1.571147 31 1 0 -0.488771 -8.252908 1.640517 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.520819 0.000000 3 O 1.397213 2.418993 0.000000 4 O 5.441584 6.125547 6.024429 0.000000 5 C 4.259000 4.985616 4.850493 1.189492 0.000000 6 N 3.637849 4.403499 4.518609 2.216606 1.388695 7 C 2.427296 3.265119 3.488871 3.512943 2.483995 8 O 2.728937 3.424455 3.948258 4.459287 3.556734 9 N 1.462511 2.468745 2.284440 3.980687 2.797601 10 C 2.467104 3.240547 2.683384 3.521032 2.391602 11 C 3.731272 4.434927 3.989176 2.392228 1.473848 12 H 1.077706 2.147223 2.045312 5.826775 4.688751 13 H 2.150418 1.083095 3.344839 5.988854 4.926415 14 H 2.152565 1.086324 2.703496 7.187526 6.035741 15 H 4.423953 5.133244 5.392074 2.388157 2.029459 16 H 2.556017 3.184652 2.292099 4.459615 3.389256 17 C 4.932670 5.524171 4.897444 3.011020 2.598259 18 H 2.157007 1.084606 2.684120 6.030423 4.926203 19 H 1.931216 2.605813 0.947414 6.954792 5.775987 20 C 5.140383 5.737685 4.730215 4.355994 3.833422 21 C 6.471013 6.979045 5.963850 5.328903 5.014304 22 C 7.445845 7.893267 7.114959 5.263601 5.247019 23 C 7.296738 7.734657 7.216032 4.213740 4.419066 24 C 6.164736 6.652519 6.252248 2.913656 3.041054 25 H 4.507031 5.185030 3.877365 4.873312 4.136830 26 H 8.462632 8.873891 8.068093 6.245314 6.298540 27 H 8.237770 8.630268 8.235409 4.622375 5.051281 28 H 6.398511 6.854703 6.696315 2.255860 2.724564 29 N 7.030415 7.523145 6.282712 6.622557 6.215120 30 H 6.610940 7.132857 5.714680 6.946012 6.389831 31 H 8.010812 8.459885 7.252370 7.375555 7.062492 6 7 8 9 10 6 N 0.000000 7 C 1.362862 0.000000 8 O 2.245666 1.194425 0.000000 9 N 2.290390 1.370397 2.260247 0.000000 10 C 2.636018 2.392509 3.497880 1.375257 0.000000 11 C 2.402549 2.863633 4.057692 2.413051 1.340160 12 H 3.802056 2.467885 2.318016 2.040802 3.280147 13 H 4.176740 3.080547 3.022694 2.729372 3.654045 14 H 5.405375 4.187286 4.164045 3.404667 4.188813 15 H 0.998364 2.005698 2.439182 3.185369 3.634317 16 H 3.697912 3.302354 4.301392 2.044185 1.067048 17 C 3.802812 4.357561 5.551599 3.775414 2.474933 18 H 4.630756 3.716591 4.142120 2.736357 3.038960 19 H 5.364097 4.237721 4.507948 3.123663 3.611582 20 C 4.884645 5.169163 6.336934 4.281875 2.919967 21 C 6.173126 6.541426 7.716120 5.664845 4.298789 22 C 6.550322 7.154174 8.347751 6.470235 5.105989 23 C 5.785386 6.587870 7.766654 6.139415 4.853445 24 C 4.404942 5.246425 6.414361 4.912571 3.713183 25 H 4.947668 4.960064 6.061473 3.887833 2.632289 26 H 7.615641 8.230093 9.423533 7.528095 6.158774 27 H 6.428709 7.350667 8.503897 7.027213 5.792379 28 H 4.070230 5.104683 6.207353 5.044963 4.036692 29 N 7.276679 7.478936 8.614100 6.454262 5.144350 30 H 7.312127 7.342119 8.423446 6.214787 4.995194 31 H 8.179540 8.436020 9.580895 7.431044 6.108970 11 12 13 14 15 11 C 0.000000 12 H 4.430852 0.000000 13 H 4.665538 2.466205 0.000000 14 H 5.442171 2.499819 1.755706 0.000000 15 H 3.302184 4.415793 4.751077 6.101815 0.000000 16 H 2.105057 3.523447 3.858814 3.979047 4.695775 17 C 1.494719 5.739434 5.865288 6.477384 4.608993 18 H 4.158202 3.047418 1.767560 1.760890 5.444860 19 H 4.927702 2.313585 3.585915 2.488611 6.195492 20 C 2.500793 6.026088 6.301221 6.548096 5.770857 21 C 3.792830 7.381123 7.564473 7.742324 7.012487 22 C 4.293485 8.337972 8.343420 8.739922 7.273441 23 C 3.783163 8.127249 8.017334 8.682120 6.390204 24 C 2.520258 6.935683 6.854097 7.651248 5.014113 25 H 2.712349 5.392759 5.887338 5.888144 5.896904 26 H 5.369713 9.370144 9.346611 9.688176 8.319650 27 H 4.644538 9.044948 8.832703 9.603821 6.918966 28 H 2.743514 7.079543 6.892379 7.904441 4.502433 29 N 4.901181 7.951924 8.244306 8.144344 8.162509 30 H 5.001888 7.515178 7.945541 7.654598 8.241499 31 H 5.796505 8.939753 9.175174 9.066239 9.041785 16 17 18 19 20 16 H 0.000000 17 C 2.704905 0.000000 18 H 2.779424 5.023205 0.000000 19 H 3.143855 5.796682 2.967854 0.000000 20 C 2.625615 1.395931 5.142268 5.532420 0.000000 21 C 3.924312 2.434472 6.285674 6.698302 1.390516 22 C 4.940913 2.799170 7.179197 7.902299 2.398499 23 C 4.968971 2.399296 7.088628 8.078755 2.742423 24 C 4.046319 1.391935 6.114905 7.157408 2.397717 25 H 2.044537 2.152835 4.647540 4.619192 1.074979 26 H 5.932283 3.875382 8.116487 8.819341 3.377183 27 H 5.981369 3.369527 7.980897 9.108524 3.818325 28 H 4.587587 2.143922 6.401290 7.622311 3.374580 29 N 4.539960 3.687689 6.803462 6.882653 2.401649 30 H 4.251215 4.010548 6.454868 6.226197 2.620422 31 H 5.515262 4.496390 7.701822 7.825616 3.303097 21 22 23 24 25 21 C 0.000000 22 C 1.395305 0.000000 23 C 2.394200 1.377899 0.000000 24 C 2.795820 2.416896 1.386631 0.000000 25 H 2.114542 3.359832 3.816721 3.379938 0.000000 26 H 2.146396 1.076235 2.137066 3.390239 4.248728 27 H 3.366842 2.121240 1.075905 2.127152 4.892567 28 H 3.863683 3.376217 2.130432 1.068051 4.278226 29 N 1.375081 2.406471 3.655761 4.170800 2.596755 30 H 2.071165 3.309926 4.460761 4.758056 2.389873 31 H 2.068106 2.619541 3.986456 4.761459 3.585542 26 27 28 29 30 26 H 0.000000 27 H 2.449733 0.000000 28 H 4.260344 2.439488 0.000000 29 N 2.645474 4.523591 5.238665 0.000000 30 H 3.634141 5.397130 5.814897 0.991147 0.000000 31 H 2.436574 4.686970 5.812392 0.991158 1.696404 31 31 H 0.000000 Stoichiometry C12H13N3O3 Framework group C1[X(C12H13N3O3)] Deg. of freedom 87 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 -2.972353 1.477996 -0.018833 2 6 0 -3.274660 1.829611 1.429568 3 8 0 -2.287765 2.505416 -0.673014 4 8 0 0.106474 -3.004289 -0.220788 5 6 0 -0.470308 -1.964744 -0.181284 6 7 0 -1.855830 -1.974818 -0.274561 7 6 0 -2.726795 -0.927456 -0.231584 8 8 0 -3.911729 -1.071326 -0.275015 9 7 0 -2.118069 0.295291 -0.120549 10 6 0 -0.750865 0.404873 -0.020166 11 6 0 0.114343 -0.618111 -0.050937 12 1 0 -3.882199 1.231184 -0.541053 13 1 0 -3.791661 1.010122 1.913555 14 1 0 -3.914501 2.706229 1.476939 15 1 0 -2.274387 -2.877403 -0.357516 16 1 0 -0.419142 1.413861 0.082282 17 6 0 1.589165 -0.397847 0.051854 18 1 0 -2.359189 2.044086 1.970199 19 1 0 -2.826363 3.284750 -0.685109 20 6 0 2.125052 0.855667 -0.248395 21 6 0 3.487236 1.114152 -0.142677 22 6 0 4.336855 0.088486 0.273293 23 6 0 3.809377 -1.151499 0.561058 24 6 0 2.451754 -1.413067 0.455280 25 1 0 1.493800 1.652052 -0.598927 26 1 0 5.394708 0.267229 0.358609 27 1 0 4.468787 -1.940714 0.877114 28 1 0 2.078179 -2.386961 0.684856 29 7 0 3.989398 2.355367 -0.455834 30 1 0 3.396340 3.089531 -0.758582 31 1 0 4.958486 2.548367 -0.378287 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7066621 0.2638353 0.2013275 Standard basis: 6-31G(d) (6D, 7F) There are 296 symmetry adapted cartesian basis functions of A symmetry. There are 296 symmetry adapted basis functions of A symmetry. 296 basis functions, 556 primitive gaussians, 296 cartesian basis functions 65 alpha electrons 65 beta electrons nuclear repulsion energy 1298.1184215630 Hartrees. NAtoms= 31 NActive= 31 NUniq= 31 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= 296 RedAO= T EigKep= 3.87D-04 NBF= 296 NBsUse= 296 1.00D-06 EigRej= -1.00D+00 NBFU= 296 Initial guess from the checkpoint file: "gau.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000290 0.000075 0.000060 Ang= -0.04 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -849.962883174 A.U. after 13 cycles NFock= 13 Conv=0.64D-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 -0.000131494 0.000078750 -0.000242035 2 6 0.000031767 -0.000026763 0.000015240 3 8 0.000016012 -0.000146963 -0.000021737 4 8 -0.007898298 0.006970930 -0.003905570 5 6 0.005817262 -0.006817515 0.000984615 6 7 0.000603538 0.000347067 0.000224012 7 6 -0.005387208 -0.001674728 0.000056274 8 8 0.007489269 0.002822404 -0.000278167 9 7 -0.000430945 -0.001145341 0.000611152 10 6 -0.000435135 0.000251474 0.001504259 11 6 0.000299552 -0.000716259 0.001459998 12 1 0.000040813 -0.000063471 -0.000011271 13 1 -0.000014977 0.000012173 0.000015362 14 1 0.000014484 -0.000002241 0.000022275 15 1 0.000009778 -0.000101333 0.000035095 16 1 -0.000206385 0.000319779 0.000764137 17 6 0.000201345 -0.000259683 -0.001095822 18 1 0.000002769 -0.000005260 -0.000003625 19 1 -0.000006649 -0.000020635 0.000017856 20 6 -0.000021525 -0.000277720 -0.001294760 21 6 -0.000123231 -0.000046113 -0.000026960 22 6 0.000088249 -0.000086137 0.000111708 23 6 -0.000046268 0.000108865 0.000104857 24 6 0.000051371 0.000230400 0.002282000 25 1 0.000042678 0.000044868 -0.001192068 26 1 -0.000019842 -0.000005643 -0.000147626 27 1 -0.000030498 -0.000020815 0.000031306 28 1 0.000010539 0.000036186 -0.000345090 29 7 0.000036825 0.000176206 0.000563267 30 1 -0.000006271 0.000020307 -0.000071876 31 1 0.000002474 -0.000002787 -0.000166808 ------------------------------------------------------------------- Cartesian Forces: Max 0.007898298 RMS 0.001861730 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011216945 RMS 0.001213926 Search for a local minimum. Step number 30 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 6 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 -1 1 1 0 1 1 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.01069572 RMS(Int)= 0.00002390 Iteration 2 RMS(Cart)= 0.00004029 RMS(Int)= 0.00000043 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000043 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87393 0.00005 0.00000 0.00022 0.00022 2.87415 R2 2.64035 0.00016 0.00000 0.00070 0.00070 2.64105 R3 2.76374 -0.00002 0.00000 -0.00008 -0.00008 2.76366 R4 2.03657 0.00002 0.00000 0.00010 0.00010 2.03667 R5 2.04675 0.00001 0.00000 0.00005 0.00005 2.04680 R6 2.05286 0.00002 0.00000 0.00009 0.00009 2.05294 R7 2.04961 -0.00000 0.00000 -0.00001 -0.00001 2.04959 R8 1.79035 0.00001 0.00000 0.00006 0.00006 1.79041 R9 2.24781 0.01122 0.00000 0.05000 0.05000 2.29781 R10 2.62425 0.00187 0.00000 0.00833 0.00834 2.63259 R11 2.78517 0.00091 0.00000 0.00407 0.00407 2.78924 R12 2.57544 0.00135 0.00000 0.00603 0.00603 2.58146 R13 1.88664 -0.00010 0.00000 -0.00046 -0.00046 1.88618 R14 2.25714 0.00801 0.00000 0.03569 0.03569 2.29283 R15 2.58968 0.00173 0.00000 0.00772 0.00772 2.59739 R16 2.59886 0.00032 0.00000 0.00144 0.00144 2.60030 R17 2.53254 0.00003 0.00000 0.00012 0.00012 2.53265 R18 2.01643 0.00004 0.00000 0.00018 0.00018 2.01661 R19 2.82461 -0.00021 0.00000 -0.00095 -0.00095 2.82366 R20 2.63793 -0.00010 0.00000 -0.00046 -0.00046 2.63747 R21 2.63038 0.00009 0.00000 0.00042 0.00042 2.63080 R22 2.62769 0.00002 0.00000 0.00010 0.00010 2.62780 R23 2.03142 0.00001 0.00000 0.00006 0.00006 2.03148 R24 2.63674 -0.00003 0.00000 -0.00015 -0.00015 2.63659 R25 2.59853 -0.00017 0.00000 -0.00075 -0.00075 2.59778 R26 2.60385 0.00007 0.00000 0.00030 0.00030 2.60415 R27 2.03379 0.00001 0.00000 0.00004 0.00004 2.03383 R28 2.62035 0.00004 0.00000 0.00018 0.00018 2.62053 R29 2.03317 0.00001 0.00000 0.00005 0.00005 2.03322 R30 2.01832 0.00007 0.00000 0.00032 0.00032 2.01864 R31 1.87300 -0.00002 0.00000 -0.00008 -0.00008 1.87291 R32 1.87302 -0.00002 0.00000 -0.00007 -0.00007 1.87295 A1 1.95335 -0.00004 0.00000 -0.00017 -0.00017 1.95318 A2 1.94907 -0.00000 0.00000 -0.00000 -0.00000 1.94906 A3 1.92477 0.00001 0.00000 0.00003 0.00003 1.92479 A4 1.85031 0.00004 0.00000 0.00017 0.00017 1.85048 A5 1.93390 -0.00002 0.00000 -0.00009 -0.00009 1.93382 A6 1.84859 0.00002 0.00000 0.00008 0.00008 1.84867 A7 1.92360 0.00002 0.00000 0.00007 0.00007 1.92367 A8 1.92323 0.00003 0.00000 0.00011 0.00011 1.92334 A9 1.93121 -0.00001 0.00000 -0.00007 -0.00007 1.93114 A10 1.88591 -0.00001 0.00000 -0.00005 -0.00005 1.88586 A11 1.90687 -0.00001 0.00000 -0.00003 -0.00003 1.90683 A12 1.89214 -0.00001 0.00000 -0.00003 -0.00003 1.89210 A13 1.90955 0.00002 0.00000 0.00011 0.00011 1.90966 A14 2.06601 0.00105 0.00000 0.00468 0.00468 2.07069 A15 2.22571 -0.00036 0.00000 -0.00160 -0.00161 2.22411 A16 1.99144 -0.00069 0.00000 -0.00308 -0.00307 1.98836 A17 2.25224 0.00025 0.00000 0.00112 0.00112 2.25337 A18 2.01576 -0.00009 0.00000 -0.00042 -0.00042 2.01534 A19 2.01470 -0.00015 0.00000 -0.00069 -0.00069 2.01401 A20 2.14156 0.00028 0.00000 0.00123 0.00123 2.14279 A21 1.98710 -0.00053 0.00000 -0.00237 -0.00237 1.98473 A22 2.15446 0.00026 0.00000 0.00115 0.00115 2.15561 A23 2.05751 0.00004 0.00000 0.00020 0.00020 2.05771 A24 2.10736 -0.00022 0.00000 -0.00098 -0.00098 2.10638 A25 2.11602 0.00018 0.00000 0.00079 0.00079 2.11681 A26 2.18869 0.00012 0.00000 0.00056 0.00055 2.18925 A27 1.97296 0.00005 0.00000 0.00024 0.00024 1.97320 A28 2.12151 -0.00018 0.00000 -0.00079 -0.00079 2.12072 A29 2.03016 0.00067 0.00000 0.00298 0.00298 2.03314 A30 2.13191 -0.00046 0.00000 -0.00206 -0.00206 2.12985 A31 2.12110 -0.00021 0.00000 -0.00092 -0.00092 2.12017 A32 2.09015 -0.00001 0.00000 -0.00006 -0.00006 2.09009 A33 2.12223 -0.00007 0.00000 -0.00032 -0.00032 2.12191 A34 2.07075 0.00008 0.00000 0.00037 0.00037 2.07112 A35 2.12544 -0.00005 0.00000 -0.00024 -0.00024 2.12521 A36 2.10594 -0.00016 0.00000 -0.00073 -0.00073 2.10521 A37 2.05142 0.00021 0.00000 0.00093 0.00093 2.05235 A38 2.07433 0.00003 0.00000 0.00012 0.00012 2.07446 A39 2.10392 -0.00002 0.00000 -0.00011 -0.00011 2.10381 A40 2.10487 -0.00000 0.00000 -0.00002 -0.00002 2.10486 A41 2.08365 0.00004 0.00000 0.00018 0.00018 2.08384 A42 2.09447 -0.00001 0.00000 -0.00004 -0.00004 2.09443 A43 2.10503 -0.00003 0.00000 -0.00015 -0.00015 2.10488 A44 2.12778 -0.00006 0.00000 -0.00027 -0.00027 2.12751 A45 2.07927 -0.00001 0.00000 -0.00004 -0.00004 2.07923 A46 2.07614 0.00007 0.00000 0.00031 0.00031 2.07644 A47 2.08434 -0.00004 0.00000 -0.00018 -0.00018 2.08416 A48 2.10668 0.00000 0.00000 0.00001 0.00001 2.10669 A49 2.09216 0.00004 0.00000 0.00017 0.00017 2.09233 A50 2.11725 -0.00002 0.00000 -0.00009 -0.00009 2.11716 A51 2.11181 0.00001 0.00000 0.00003 0.00003 2.11184 A52 2.05409 0.00002 0.00000 0.00007 0.00007 2.05416 D1 -3.12709 -0.00001 0.00000 -0.00005 -0.00005 -3.12714 D2 1.07628 -0.00002 0.00000 -0.00010 -0.00010 1.07618 D3 -1.01608 -0.00002 0.00000 -0.00009 -0.00009 -1.01617 D4 -1.05573 0.00001 0.00000 0.00005 0.00005 -1.05568 D5 -3.13554 -0.00000 0.00000 -0.00000 -0.00000 -3.13554 D6 1.05528 0.00000 0.00000 0.00001 0.00001 1.05529 D7 0.99471 0.00004 0.00000 0.00017 0.00017 0.99487 D8 -1.08510 0.00003 0.00000 0.00012 0.00012 -1.08499 D9 3.10572 0.00003 0.00000 0.00013 0.00013 3.10585 D10 -1.07653 0.00002 0.00000 0.00010 0.00010 -1.07643 D11 3.07765 0.00002 0.00000 0.00010 0.00010 3.07775 D12 1.07972 -0.00001 0.00000 -0.00005 -0.00005 1.07967 D13 1.59810 0.00003 0.00000 0.00014 0.00014 1.59824 D14 -1.47158 -0.00002 0.00000 -0.00008 -0.00008 -1.47166 D15 -2.55335 0.00001 0.00000 0.00004 0.00004 -2.55331 D16 0.66015 -0.00004 0.00000 -0.00018 -0.00018 0.65997 D17 -0.49768 0.00001 0.00000 0.00006 0.00006 -0.49762 D18 2.71583 -0.00004 0.00000 -0.00016 -0.00016 2.71567 D19 3.12041 0.00005 0.00000 0.00021 0.00021 3.12062 D20 0.01406 -0.00006 0.00000 -0.00028 -0.00028 0.01378 D21 -0.02840 0.00010 0.00000 0.00045 0.00045 -0.02795 D22 -3.13475 -0.00001 0.00000 -0.00004 -0.00004 -3.13479 D23 -3.13364 0.00007 0.00000 0.00032 0.00032 -3.13332 D24 0.00041 0.00014 0.00000 0.00062 0.00062 0.00103 D25 0.01596 0.00001 0.00000 0.00003 0.00003 0.01598 D26 -3.13318 0.00007 0.00000 0.00033 0.00033 -3.13285 D27 -3.09277 -0.00016 0.00000 -0.00070 -0.00070 -3.09347 D28 0.03760 -0.00012 0.00000 -0.00052 -0.00052 0.03707 D29 0.01360 -0.00005 0.00000 -0.00021 -0.00021 0.01339 D30 -3.13922 -0.00001 0.00000 -0.00003 -0.00003 -3.13925 D31 -3.10431 -0.00001 0.00000 -0.00004 -0.00004 -3.10435 D32 -0.03500 0.00002 0.00000 0.00010 0.00010 -0.03490 D33 0.02597 0.00003 0.00000 0.00014 0.00014 0.02611 D34 3.09527 0.00006 0.00000 0.00028 0.00028 3.09556 D35 3.09695 0.00013 0.00000 0.00060 0.00060 3.09755 D36 -0.05144 0.00038 0.00000 0.00168 0.00168 -0.04976 D37 0.02970 0.00009 0.00000 0.00040 0.00040 0.03010 D38 -3.11869 0.00033 0.00000 0.00148 0.00148 -3.11721 D39 -0.01865 -0.00010 0.00000 -0.00045 -0.00045 -0.01911 D40 3.13043 -0.00017 0.00000 -0.00075 -0.00075 3.12968 D41 3.13028 -0.00036 0.00000 -0.00163 -0.00163 3.12866 D42 -0.00382 -0.00043 0.00000 -0.00192 -0.00192 -0.00574 D43 2.78829 -0.00260 0.00000 -0.01161 -0.01161 2.77669 D44 -0.36472 -0.00275 0.00000 -0.01226 -0.01226 -0.37698 D45 -0.36123 -0.00253 0.00000 -0.01127 -0.01128 -0.37251 D46 2.76894 -0.00268 0.00000 -0.01193 -0.01193 2.75701 D47 3.12008 -0.00036 0.00000 -0.00162 -0.00162 3.11846 D48 -0.05200 -0.00068 0.00000 -0.00305 -0.00305 -0.05505 D49 -0.01043 -0.00022 0.00000 -0.00099 -0.00099 -0.01141 D50 3.10068 -0.00054 0.00000 -0.00241 -0.00241 3.09827 D51 -3.11889 0.00032 0.00000 0.00142 0.00142 -3.11747 D52 0.02062 0.00033 0.00000 0.00146 0.00146 0.02209 D53 0.01141 0.00017 0.00000 0.00077 0.00077 0.01218 D54 -3.13227 0.00018 0.00000 0.00081 0.00081 -3.13145 D55 0.00172 0.00012 0.00000 0.00053 0.00053 0.00225 D56 3.13192 0.00011 0.00000 0.00049 0.00049 3.13241 D57 -3.11030 0.00044 0.00000 0.00194 0.00194 -3.10835 D58 0.01990 0.00043 0.00000 0.00190 0.00190 0.02180 D59 0.00592 0.00003 0.00000 0.00014 0.00014 0.00605 D60 3.13826 -0.00009 0.00000 -0.00040 -0.00040 3.13786 D61 -3.12428 0.00004 0.00000 0.00018 0.00018 -3.12410 D62 0.00806 -0.00008 0.00000 -0.00035 -0.00035 0.00771 D63 0.00387 -0.00005 0.00000 -0.00023 -0.00023 0.00365 D64 3.13586 0.00014 0.00000 0.00062 0.00062 3.13648 D65 3.13387 -0.00006 0.00000 -0.00027 -0.00027 3.13360 D66 -0.01732 0.00013 0.00000 0.00057 0.00057 -0.01675 D67 -0.00484 -0.00008 0.00000 -0.00034 -0.00034 -0.00518 D68 3.13673 -0.00007 0.00000 -0.00032 -0.00032 3.13641 D69 -3.13712 0.00004 0.00000 0.00020 0.00020 -3.13692 D70 0.00445 0.00005 0.00000 0.00021 0.00021 0.00467 D71 -0.00399 -0.00003 0.00000 -0.00012 -0.00012 -0.00412 D72 3.13966 -0.00004 0.00000 -0.00017 -0.00017 3.13950 D73 3.13762 -0.00003 0.00000 -0.00014 -0.00014 3.13748 D74 -0.00191 -0.00004 0.00000 -0.00018 -0.00018 -0.00209 Item Value Threshold Converged? Maximum Force 0.011217 0.000450 NO RMS Force 0.001214 0.000300 NO Maximum Displacement 0.043791 0.001800 NO RMS Displacement 0.010702 0.001200 NO Predicted change in Energy=-1.769062D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 6.841954 -5.057153 2.077074 2 6 0 6.997224 -4.815988 3.570717 3 8 0 6.512690 -6.385743 1.794801 4 8 0 2.863365 -1.864922 0.089662 5 6 0 3.670908 -2.653593 0.541777 6 7 0 5.020042 -2.306438 0.533535 7 6 0 6.093693 -3.009927 1.000944 8 8 0 7.225404 -2.573066 0.978388 9 7 0 5.767121 -4.245128 1.507722 10 6 0 4.460527 -4.673566 1.559465 11 6 0 3.399513 -3.987352 1.112746 12 1 0 7.739682 -4.766425 1.556379 13 1 0 7.237506 -3.776795 3.759111 14 1 0 7.804491 -5.425383 3.967154 15 1 0 5.229223 -1.405800 0.157579 16 1 0 4.354871 -5.640646 1.998083 17 6 0 2.016218 -4.545520 1.200076 18 1 0 6.084079 -5.072939 4.096546 19 1 0 7.209312 -6.953456 2.094922 20 6 0 1.831853 -5.923417 1.324007 21 6 0 0.564796 -6.485334 1.435825 22 6 0 -0.548484 -5.644489 1.420453 23 6 0 -0.367388 -4.284796 1.288246 24 6 0 0.894603 -3.721220 1.175266 25 1 0 2.673339 -6.592182 1.306636 26 1 0 -1.537911 -6.060019 1.502294 27 1 0 -1.229114 -3.640750 1.272063 28 1 0 0.997596 -2.662975 1.072278 29 7 0 0.411780 -7.847037 1.545878 30 1 0 1.194892 -8.454487 1.551112 31 1 0 -0.487784 -8.254454 1.630261 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.520933 0.000000 3 O 1.397585 2.419252 0.000000 4 O 5.474424 6.157542 6.054989 0.000000 5 C 4.264947 4.991474 4.855382 1.215950 0.000000 6 N 3.642569 4.408125 4.523220 2.245710 1.393106 7 C 2.430861 3.268327 3.493122 3.546335 2.491525 8 O 2.743142 3.435540 3.963710 4.507626 3.582116 9 N 1.462467 2.468801 2.284845 4.013487 2.803595 10 C 2.467033 3.240409 2.682966 3.549610 2.395721 11 C 3.731595 4.435288 3.988652 2.416374 1.476000 12 H 1.077758 2.147384 2.045616 5.860755 4.695572 13 H 2.150588 1.083121 3.345218 6.021065 4.932894 14 H 2.152783 1.086372 2.703730 7.219872 6.041733 15 H 4.429191 5.138552 5.397000 2.410953 2.032963 16 H 2.555834 3.183594 2.291872 4.485839 3.392804 17 C 4.931391 5.522999 4.894729 3.022628 2.598220 18 H 2.157056 1.084599 2.684248 6.059660 4.930822 19 H 1.931641 2.606092 0.947445 6.985807 5.781123 20 C 5.139906 5.740658 4.727116 4.365662 3.832200 21 C 6.469437 6.980015 5.959549 5.333271 5.012933 22 C 7.442761 7.889725 7.109836 5.262779 5.246027 23 C 7.293380 7.728477 7.211522 4.210719 4.418809 24 C 6.161895 6.646705 6.248712 2.915544 3.041218 25 H 4.508574 5.193930 3.875762 4.885092 4.134325 26 H 8.459211 8.869866 8.062495 6.242243 6.297470 27 H 8.233855 8.621927 8.230660 4.615194 5.051535 28 H 6.395171 6.846400 6.693078 2.254665 2.725457 29 N 7.029421 7.526972 6.278411 6.626955 6.213051 30 H 6.611189 7.140346 5.711222 6.952841 6.387471 31 H 8.009209 8.462491 7.247467 7.377653 7.060394 6 7 8 9 10 6 N 0.000000 7 C 1.366051 0.000000 8 O 2.265526 1.213311 0.000000 9 N 2.294709 1.374481 2.280915 0.000000 10 C 2.639865 2.397264 3.520553 1.376018 0.000000 11 C 2.405633 2.868182 4.081139 2.414130 1.340223 12 H 3.807124 2.470440 2.325807 2.040861 3.280471 13 H 4.181320 3.082836 3.030104 2.729490 3.654348 14 H 5.410242 4.190425 4.171783 3.404802 4.188590 15 H 0.998122 2.007933 2.453767 3.189671 3.637922 16 H 3.701931 3.307337 4.323168 2.045086 1.067142 17 C 3.805354 4.361594 5.574526 3.775468 2.473904 18 H 4.634733 3.720062 4.156308 2.736373 3.038453 19 H 5.368948 4.241794 4.520478 3.124061 3.611153 20 C 4.885891 5.172628 6.358828 4.282142 2.920187 21 C 6.174667 6.544944 7.738139 5.664617 4.298198 22 C 6.552686 7.157893 8.370328 6.469366 5.104136 23 C 5.788600 6.591920 7.789514 6.138562 4.851130 24 C 4.408250 5.250416 6.437084 4.911867 3.710847 25 H 4.946948 4.962341 6.081310 3.888519 2.634207 26 H 7.618045 8.233821 9.446111 7.527108 6.156848 27 H 6.432554 7.354927 8.526726 7.026245 5.789760 28 H 4.073994 5.108392 6.229164 5.043926 4.033821 29 N 7.277304 7.481894 8.634946 6.454060 5.144264 30 H 7.312027 7.344670 8.443115 6.214971 4.995978 31 H 8.180333 8.439014 9.601894 7.430582 6.108482 11 12 13 14 15 11 C 0.000000 12 H 4.431798 0.000000 13 H 4.666666 2.466491 0.000000 14 H 5.442371 2.500053 1.755733 0.000000 15 H 3.305237 4.421860 4.756663 6.107529 0.000000 16 H 2.104735 3.523679 3.858076 3.977871 4.699560 17 C 1.494217 5.738797 5.865275 6.475722 4.611729 18 H 4.157938 3.047527 1.767554 1.760902 5.449233 19 H 4.927170 2.313963 3.586293 2.488875 6.200849 20 C 2.500107 6.024538 6.305458 6.550318 5.771615 21 C 3.792086 7.378900 7.566961 7.742371 7.013734 22 C 4.292723 8.335656 8.341417 8.735324 7.276210 23 C 3.782700 8.125789 8.012344 8.675084 6.394457 24 C 2.519783 6.934897 6.849216 7.644956 5.018544 25 H 2.711100 5.391065 5.896834 5.896481 5.895034 26 H 5.368972 9.367499 9.344211 9.682911 8.322507 27 H 4.644319 9.043632 8.825393 9.594500 6.924391 28 H 2.743140 7.079165 6.884485 7.895886 4.508196 29 N 4.900135 7.949115 8.249595 8.147341 8.162393 30 H 5.000781 7.512397 7.954197 7.661562 8.240252 31 H 5.795434 8.936610 9.179408 9.067884 9.041959 16 17 18 19 20 16 H 0.000000 17 C 2.702853 0.000000 18 H 2.777768 5.021474 0.000000 19 H 3.143355 5.793714 2.967994 0.000000 20 C 2.626776 1.395690 5.147009 5.529227 0.000000 21 C 3.923557 2.434149 6.287827 6.693515 1.390571 22 C 4.937262 2.798928 7.174889 7.896309 2.398564 23 C 4.964063 2.399443 7.080193 8.073342 2.742812 24 C 4.041618 1.392159 6.106691 7.153227 2.397964 25 H 2.052089 2.152206 4.660991 4.618112 1.075011 26 H 5.928453 3.875162 8.111670 8.812681 3.377241 27 H 5.975581 3.369862 7.969420 9.102645 3.818742 28 H 4.582022 2.144271 6.389556 7.618361 3.374882 29 N 4.540993 3.686979 6.810029 6.877963 2.401281 30 H 4.254756 4.009716 6.466703 6.222706 2.619849 31 H 5.515305 4.495695 7.706749 7.820088 3.302763 21 22 23 24 25 21 C 0.000000 22 C 1.395223 0.000000 23 C 2.394392 1.378057 0.000000 24 C 2.795888 2.416937 1.386724 0.000000 25 H 2.115198 3.360241 3.817118 3.379879 0.000000 26 H 2.146320 1.076257 2.137138 3.390288 4.249248 27 H 3.366985 2.121379 1.075932 2.127444 4.892984 28 H 3.863924 3.376539 2.130758 1.068221 4.278049 29 N 1.374686 2.406045 3.655549 4.170472 2.597412 30 H 2.070718 3.309458 4.460508 4.757651 2.390346 31 H 2.067732 2.619088 3.986183 4.761116 3.586165 26 27 28 29 30 26 H 0.000000 27 H 2.449740 0.000000 28 H 4.260706 2.440122 0.000000 29 N 2.645114 4.523313 5.238509 0.000000 30 H 3.633741 5.396826 5.814620 0.991104 0.000000 31 H 2.436122 4.686592 5.812257 0.991122 1.696371 31 31 H 0.000000 Stoichiometry C12H13N3O3 Framework group C1[X(C12H13N3O3)] Deg. of freedom 87 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 -2.970669 1.481834 -0.015215 2 6 0 -3.273581 1.830137 1.433981 3 8 0 -2.283670 2.510248 -0.666091 4 8 0 0.127296 -3.026698 -0.227501 5 6 0 -0.466995 -1.966714 -0.185219 6 7 0 -1.856866 -1.976177 -0.279632 7 6 0 -2.730757 -0.927181 -0.234702 8 8 0 -3.934437 -1.072680 -0.280620 9 7 0 -2.118404 0.297940 -0.119377 10 6 0 -0.750449 0.406255 -0.017439 11 6 0 0.114638 -0.616839 -0.050630 12 1 0 -3.880554 1.238111 -0.538922 13 1 0 -3.792390 1.010267 1.915440 14 1 0 -3.911948 2.707780 1.483292 15 1 0 -2.275133 -2.878364 -0.365421 16 1 0 -0.417869 1.414588 0.089549 17 6 0 1.588759 -0.395810 0.053281 18 1 0 -2.358151 2.041555 1.975872 19 1 0 -2.820903 3.290585 -0.676443 20 6 0 2.125148 0.854893 -0.256520 21 6 0 3.486964 1.114575 -0.148302 22 6 0 4.335403 0.092875 0.279400 23 6 0 3.807495 -1.145022 0.575986 24 6 0 2.450181 -1.407778 0.467985 25 1 0 1.494409 1.646933 -0.617753 26 1 0 5.392967 0.272626 0.366443 27 1 0 4.466288 -1.931220 0.900815 28 1 0 2.075834 -2.379928 0.704381 29 7 0 3.989716 2.352824 -0.470392 30 1 0 3.397483 3.084009 -0.781703 31 1 0 4.958509 2.546648 -0.391688 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7033916 0.2633961 0.2009654 Standard basis: 6-31G(d) (6D, 7F) There are 296 symmetry adapted cartesian basis functions of A symmetry. There are 296 symmetry adapted basis functions of A symmetry. 296 basis functions, 556 primitive gaussians, 296 cartesian basis functions 65 alpha electrons 65 beta electrons nuclear repulsion energy 1295.6531780348 Hartrees. NAtoms= 31 NActive= 31 NUniq= 31 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= 296 RedAO= T EigKep= 3.87D-04 NBF= 296 NBsUse= 296 1.00D-06 EigRej= -1.00D+00 NBFU= 296 Initial guess from the checkpoint file: "gau.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000228 0.000015 -0.000092 Ang= 0.03 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -849.961910598 A.U. after 13 cycles NFock= 13 Conv=0.59D-08 -V/T= 2.0017 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 0.000662195 -0.000335442 -0.000016098 2 6 -0.000040430 0.000073604 -0.000012514 3 8 -0.000117566 0.000264463 -0.000041990 4 8 0.026202949 -0.023339980 0.013738044 5 6 -0.018309920 0.018540709 -0.013280748 6 7 -0.002404852 -0.000449833 0.000433696 7 6 0.017903372 0.005784025 0.000227687 8 8 -0.025061314 -0.009583547 0.000353062 9 7 0.001327865 0.004273889 -0.001531770 10 6 0.000839706 0.001328382 0.001287081 11 6 -0.000718833 0.003005917 -0.000449316 12 1 -0.000068831 0.000049295 -0.000034914 13 1 -0.000009770 -0.000016859 -0.000032733 14 1 -0.000037466 0.000013372 -0.000064803 15 1 0.000129673 0.000319527 -0.000149385 16 1 -0.000178796 0.000378113 0.000653278 17 6 -0.000618184 -0.000142824 -0.001082756 18 1 -0.000002534 -0.000023568 0.000018811 19 1 0.000002249 0.000026833 0.000010570 20 6 0.000146047 -0.000194037 -0.001344187 21 6 -0.000177709 0.000117063 -0.000043233 22 6 0.000155639 0.000030538 0.000088550 23 6 0.000126629 0.000038019 0.000103590 24 6 0.000058081 0.000241280 0.002435262 25 1 0.000044877 -0.000030013 -0.001120794 26 1 0.000006367 -0.000011254 -0.000139024 27 1 0.000029732 -0.000019444 0.000026383 28 1 0.000092507 -0.000136814 -0.000375381 29 7 0.000037847 -0.000130816 0.000603013 30 1 0.000010101 -0.000036546 -0.000079758 31 1 -0.000029630 -0.000034054 -0.000179623 ------------------------------------------------------------------- Cartesian Forces: Max 0.026202949 RMS 0.006050679 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.037648531 RMS 0.003814729 Search for a local minimum. Step number 31 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 6 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 -1 1 1 0 1 1 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00699987 RMS(Int)= 0.00000941 Iteration 2 RMS(Cart)= 0.00001558 RMS(Int)= 0.00000040 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000040 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87415 -0.00009 0.00000 -0.00012 -0.00012 2.87403 R2 2.64105 -0.00024 0.00000 -0.00032 -0.00032 2.64073 R3 2.76366 0.00019 0.00000 0.00025 0.00025 2.76391 R4 2.03667 -0.00003 0.00000 -0.00004 -0.00004 2.03663 R5 2.04680 -0.00002 0.00000 -0.00003 -0.00003 2.04677 R6 2.05294 -0.00006 0.00000 -0.00008 -0.00008 2.05287 R7 2.04959 0.00002 0.00000 0.00002 0.00002 2.04962 R8 1.79041 -0.00001 0.00000 -0.00001 -0.00001 1.79040 R9 2.29781 -0.03765 0.00000 -0.05000 -0.05000 2.24781 R10 2.63259 -0.00642 0.00000 -0.00852 -0.00852 2.62407 R11 2.78924 -0.00333 0.00000 -0.00442 -0.00442 2.78482 R12 2.58146 -0.00441 0.00000 -0.00585 -0.00585 2.57561 R13 1.88618 0.00037 0.00000 0.00049 0.00049 1.88667 R14 2.29283 -0.02683 0.00000 -0.03564 -0.03564 2.25719 R15 2.59739 -0.00544 0.00000 -0.00723 -0.00723 2.59017 R16 2.60030 -0.00096 0.00000 -0.00127 -0.00127 2.59903 R17 2.53265 -0.00024 0.00000 -0.00032 -0.00032 2.53234 R18 2.01661 -0.00006 0.00000 -0.00007 -0.00007 2.01653 R19 2.82366 0.00016 0.00000 0.00021 0.00021 2.82387 R20 2.63747 -0.00001 0.00000 -0.00001 -0.00001 2.63746 R21 2.63080 -0.00028 0.00000 -0.00038 -0.00038 2.63042 R22 2.62780 0.00004 0.00000 0.00006 0.00006 2.62785 R23 2.03148 0.00007 0.00000 0.00010 0.00010 2.03157 R24 2.63659 -0.00005 0.00000 -0.00006 -0.00006 2.63653 R25 2.59778 0.00022 0.00000 0.00030 0.00030 2.59808 R26 2.60415 0.00007 0.00000 0.00009 0.00009 2.60424 R27 2.03383 -0.00001 0.00000 -0.00002 -0.00002 2.03381 R28 2.62053 -0.00014 0.00000 -0.00018 -0.00018 2.62035 R29 2.03322 -0.00004 0.00000 -0.00005 -0.00005 2.03317 R30 2.01864 -0.00009 0.00000 -0.00012 -0.00012 2.01852 R31 1.87291 0.00003 0.00000 0.00004 0.00004 1.87295 R32 1.87295 0.00003 0.00000 0.00003 0.00003 1.87298 A1 1.95318 0.00010 0.00000 0.00014 0.00014 1.95332 A2 1.94906 0.00001 0.00000 0.00001 0.00001 1.94908 A3 1.92479 0.00001 0.00000 0.00001 0.00001 1.92480 A4 1.85048 -0.00015 0.00000 -0.00020 -0.00020 1.85028 A5 1.93382 0.00003 0.00000 0.00004 0.00004 1.93385 A6 1.84867 -0.00001 0.00000 -0.00001 -0.00001 1.84866 A7 1.92367 -0.00003 0.00000 -0.00004 -0.00004 1.92363 A8 1.92334 -0.00007 0.00000 -0.00009 -0.00009 1.92325 A9 1.93114 0.00003 0.00000 0.00004 0.00004 1.93119 A10 1.88586 0.00004 0.00000 0.00006 0.00006 1.88591 A11 1.90683 0.00001 0.00000 0.00002 0.00002 1.90685 A12 1.89210 0.00001 0.00000 0.00002 0.00002 1.89212 A13 1.90966 -0.00005 0.00000 -0.00006 -0.00006 1.90960 A14 2.07069 -0.00296 0.00000 -0.00394 -0.00394 2.06676 A15 2.22411 0.00079 0.00000 0.00105 0.00105 2.22515 A16 1.98836 0.00218 0.00000 0.00289 0.00289 1.99125 A17 2.25337 -0.00102 0.00000 -0.00135 -0.00135 2.25202 A18 2.01534 0.00056 0.00000 0.00074 0.00074 2.01608 A19 2.01401 0.00046 0.00000 0.00061 0.00061 2.01462 A20 2.14279 -0.00117 0.00000 -0.00155 -0.00155 2.14124 A21 1.98473 0.00202 0.00000 0.00268 0.00268 1.98741 A22 2.15561 -0.00085 0.00000 -0.00113 -0.00113 2.15448 A23 2.05771 -0.00001 0.00000 -0.00002 -0.00002 2.05769 A24 2.10638 0.00073 0.00000 0.00098 0.00098 2.10736 A25 2.11681 -0.00072 0.00000 -0.00095 -0.00095 2.11585 A26 2.18925 -0.00084 0.00000 -0.00112 -0.00112 2.18812 A27 1.97320 0.00053 0.00000 0.00070 0.00070 1.97391 A28 2.12072 0.00032 0.00000 0.00042 0.00042 2.12114 A29 2.03314 -0.00161 0.00000 -0.00214 -0.00214 2.03100 A30 2.12985 0.00115 0.00000 0.00153 0.00153 2.13138 A31 2.12017 0.00046 0.00000 0.00061 0.00061 2.12078 A32 2.09009 -0.00037 0.00000 -0.00049 -0.00049 2.08960 A33 2.12191 0.00014 0.00000 0.00018 0.00018 2.12209 A34 2.07112 0.00023 0.00000 0.00031 0.00031 2.07143 A35 2.12521 -0.00007 0.00000 -0.00009 -0.00009 2.12512 A36 2.10521 -0.00009 0.00000 -0.00012 -0.00012 2.10509 A37 2.05235 0.00015 0.00000 0.00020 0.00020 2.05255 A38 2.07446 -0.00016 0.00000 -0.00021 -0.00021 2.07425 A39 2.10381 0.00005 0.00000 0.00007 0.00007 2.10388 A40 2.10486 0.00011 0.00000 0.00014 0.00014 2.10500 A41 2.08384 0.00010 0.00000 0.00013 0.00013 2.08397 A42 2.09443 -0.00005 0.00000 -0.00007 -0.00007 2.09436 A43 2.10488 -0.00005 0.00000 -0.00006 -0.00006 2.10482 A44 2.12751 0.00003 0.00000 0.00003 0.00003 2.12755 A45 2.07923 -0.00001 0.00000 -0.00002 -0.00002 2.07921 A46 2.07644 -0.00001 0.00000 -0.00002 -0.00002 2.07642 A47 2.08416 -0.00014 0.00000 -0.00018 -0.00018 2.08398 A48 2.10669 -0.00005 0.00000 -0.00007 -0.00007 2.10662 A49 2.09233 0.00019 0.00000 0.00025 0.00025 2.09258 A50 2.11716 0.00001 0.00000 0.00002 0.00002 2.11718 A51 2.11184 0.00000 0.00000 0.00001 0.00001 2.11184 A52 2.05416 -0.00002 0.00000 -0.00002 -0.00002 2.05413 D1 -3.12714 0.00007 0.00000 0.00010 0.00010 -3.12704 D2 1.07618 0.00008 0.00000 0.00011 0.00011 1.07630 D3 -1.01617 0.00009 0.00000 0.00012 0.00012 -1.01605 D4 -1.05568 -0.00004 0.00000 -0.00006 -0.00006 -1.05574 D5 -3.13554 -0.00003 0.00000 -0.00004 -0.00004 -3.13558 D6 1.05529 -0.00002 0.00000 -0.00003 -0.00003 1.05526 D7 0.99487 -0.00004 0.00000 -0.00006 -0.00006 0.99481 D8 -1.08499 -0.00003 0.00000 -0.00004 -0.00004 -1.08503 D9 3.10585 -0.00002 0.00000 -0.00003 -0.00003 3.10581 D10 -1.07643 -0.00004 0.00000 -0.00005 -0.00005 -1.07648 D11 3.07775 -0.00001 0.00000 -0.00002 -0.00002 3.07773 D12 1.07967 0.00006 0.00000 0.00009 0.00009 1.07976 D13 1.59824 -0.00001 0.00000 -0.00001 -0.00001 1.59823 D14 -1.47166 -0.00003 0.00000 -0.00004 -0.00004 -1.47170 D15 -2.55331 0.00003 0.00000 0.00004 0.00004 -2.55328 D16 0.65997 0.00001 0.00000 0.00001 0.00001 0.65998 D17 -0.49762 -0.00002 0.00000 -0.00002 -0.00002 -0.49764 D18 2.71567 -0.00003 0.00000 -0.00004 -0.00004 2.71562 D19 3.12062 0.00008 0.00000 0.00011 0.00011 3.12073 D20 0.01378 -0.00005 0.00000 -0.00006 -0.00006 0.01372 D21 -0.02795 0.00012 0.00000 0.00015 0.00015 -0.02780 D22 -3.13479 -0.00001 0.00000 -0.00002 -0.00002 -3.13481 D23 -3.13332 0.00007 0.00000 0.00009 0.00009 -3.13323 D24 0.00103 0.00013 0.00000 0.00017 0.00017 0.00120 D25 0.01598 0.00005 0.00000 0.00006 0.00006 0.01605 D26 -3.13285 0.00011 0.00000 0.00014 0.00014 -3.13271 D27 -3.09347 -0.00016 0.00000 -0.00021 -0.00021 -3.09368 D28 0.03707 -0.00014 0.00000 -0.00019 -0.00019 0.03689 D29 0.01339 -0.00003 0.00000 -0.00003 -0.00003 0.01335 D30 -3.13925 -0.00001 0.00000 -0.00002 -0.00002 -3.13927 D31 -3.10435 -0.00004 0.00000 -0.00006 -0.00006 -3.10441 D32 -0.03490 0.00004 0.00000 0.00005 0.00005 -0.03485 D33 0.02611 -0.00003 0.00000 -0.00004 -0.00004 0.02606 D34 3.09556 0.00005 0.00000 0.00006 0.00006 3.09562 D35 3.09755 0.00011 0.00000 0.00014 0.00014 3.09769 D36 -0.04976 0.00033 0.00000 0.00044 0.00044 -0.04932 D37 0.03010 0.00006 0.00000 0.00007 0.00007 0.03017 D38 -3.11721 0.00028 0.00000 0.00037 0.00037 -3.11684 D39 -0.01911 -0.00010 0.00000 -0.00013 -0.00013 -0.01924 D40 3.12968 -0.00016 0.00000 -0.00022 -0.00022 3.12947 D41 3.12866 -0.00034 0.00000 -0.00046 -0.00046 3.12820 D42 -0.00574 -0.00041 0.00000 -0.00054 -0.00054 -0.00628 D43 2.77669 -0.00260 0.00000 -0.00345 -0.00345 2.77323 D44 -0.37698 -0.00277 0.00000 -0.00368 -0.00368 -0.38067 D45 -0.37251 -0.00255 0.00000 -0.00338 -0.00338 -0.37589 D46 2.75701 -0.00272 0.00000 -0.00361 -0.00361 2.75340 D47 3.11846 -0.00036 0.00000 -0.00048 -0.00048 3.11798 D48 -0.05505 -0.00067 0.00000 -0.00089 -0.00089 -0.05594 D49 -0.01141 -0.00019 0.00000 -0.00026 -0.00026 -0.01167 D50 3.09827 -0.00050 0.00000 -0.00066 -0.00066 3.09760 D51 -3.11747 0.00032 0.00000 0.00043 0.00043 -3.11704 D52 0.02209 0.00036 0.00000 0.00048 0.00048 0.02257 D53 0.01218 0.00015 0.00000 0.00020 0.00020 0.01238 D54 -3.13145 0.00019 0.00000 0.00025 0.00025 -3.13121 D55 0.00225 0.00010 0.00000 0.00014 0.00014 0.00239 D56 3.13241 0.00009 0.00000 0.00012 0.00012 3.13253 D57 -3.10835 0.00041 0.00000 0.00054 0.00054 -3.10782 D58 0.02180 0.00040 0.00000 0.00053 0.00053 0.02233 D59 0.00605 0.00003 0.00000 0.00004 0.00004 0.00609 D60 3.13786 -0.00008 0.00000 -0.00011 -0.00011 3.13775 D61 -3.12410 0.00004 0.00000 0.00005 0.00005 -3.12405 D62 0.00771 -0.00007 0.00000 -0.00010 -0.00010 0.00761 D63 0.00365 -0.00006 0.00000 -0.00008 -0.00008 0.00357 D64 3.13648 0.00015 0.00000 0.00020 0.00020 3.13668 D65 3.13360 -0.00007 0.00000 -0.00009 -0.00009 3.13351 D66 -0.01675 0.00014 0.00000 0.00019 0.00019 -0.01656 D67 -0.00518 -0.00007 0.00000 -0.00009 -0.00009 -0.00527 D68 3.13641 -0.00007 0.00000 -0.00009 -0.00009 3.13632 D69 -3.13692 0.00004 0.00000 0.00006 0.00006 -3.13686 D70 0.00467 0.00004 0.00000 0.00006 0.00006 0.00472 D71 -0.00412 -0.00002 0.00000 -0.00003 -0.00003 -0.00415 D72 3.13950 -0.00006 0.00000 -0.00008 -0.00008 3.13942 D73 3.13748 -0.00002 0.00000 -0.00002 -0.00002 3.13745 D74 -0.00209 -0.00006 0.00000 -0.00007 -0.00007 -0.00217 Item Value Threshold Converged? Maximum Force 0.037649 0.000450 NO RMS Force 0.003815 0.000300 NO Maximum Displacement 0.044941 0.001800 NO RMS Displacement 0.007000 0.001200 NO Predicted change in Energy=-6.361711D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 6.842588 -5.054422 2.077313 2 6 0 6.998775 -4.811024 3.570432 3 8 0 6.515024 -6.383660 1.796963 4 8 0 2.887147 -1.883853 0.097950 5 6 0 3.674065 -2.657503 0.541926 6 7 0 5.018675 -2.310882 0.533094 7 6 0 6.089177 -3.013195 1.000458 8 8 0 7.203045 -2.582516 0.977350 9 7 0 5.765881 -4.244794 1.507748 10 6 0 4.460263 -4.673926 1.560495 11 6 0 3.399621 -3.988065 1.112857 12 1 0 7.739380 -4.762979 1.555446 13 1 0 7.237628 -3.771220 3.757176 14 1 0 7.807308 -5.418657 3.966878 15 1 0 5.228171 -1.410468 0.156086 16 1 0 4.354713 -5.640301 2.000593 17 6 0 2.015767 -4.545168 1.200059 18 1 0 6.086496 -5.068674 4.097447 19 1 0 7.212743 -6.949960 2.097180 20 6 0 1.830888 -5.923242 1.321162 21 6 0 0.563624 -6.484691 1.433355 22 6 0 -0.548996 -5.642978 1.421077 23 6 0 -0.367184 -4.283082 1.291445 24 6 0 0.894927 -3.720068 1.178177 25 1 0 2.672111 -6.592336 1.300832 26 1 0 -1.538612 -6.057991 1.503144 27 1 0 -1.228510 -3.638490 1.277572 28 1 0 0.998693 -2.661772 1.077166 29 7 0 0.409866 -7.846683 1.540743 30 1 0 1.192602 -8.454666 1.543677 31 1 0 -0.489876 -8.253736 1.625199 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.520869 0.000000 3 O 1.397414 2.419171 0.000000 4 O 5.442050 6.126332 6.024650 0.000000 5 C 4.259363 4.986301 4.850815 1.189492 0.000000 6 N 3.638445 4.404194 4.519285 2.217007 1.388596 7 C 2.427725 3.265627 3.489384 3.513252 2.483855 8 O 2.729499 3.425207 3.948902 4.459648 3.556532 9 N 1.462600 2.468868 2.284645 3.981041 2.797857 10 C 2.467255 3.240784 2.683495 3.521114 2.391977 11 C 3.731128 4.435183 3.989061 2.391731 1.473661 12 H 1.077739 2.147318 2.045479 5.827336 4.689034 13 H 2.150489 1.083104 3.345060 5.989890 4.927188 14 H 2.152628 1.086330 2.703656 7.188284 6.036387 15 H 4.424461 5.133865 5.392690 2.389115 2.029585 16 H 2.557081 3.184832 2.293685 4.459227 3.389406 17 C 4.932252 5.524465 4.896903 3.009410 2.597378 18 H 2.157039 1.084611 2.684222 6.031160 4.926997 19 H 1.931443 2.606013 0.947437 6.955081 5.776352 20 C 5.142348 5.744849 4.730697 4.350701 3.830086 21 C 6.471919 6.984226 5.963352 5.324451 5.011672 22 C 7.443961 7.891813 7.112684 5.262012 5.245971 23 C 7.293378 7.728509 7.213373 4.215614 4.419952 24 C 6.161462 6.646053 6.250048 2.916765 3.042608 25 H 4.512314 5.200401 3.880421 4.864461 4.130709 26 H 8.460575 8.872180 8.065571 6.243825 6.297560 27 H 8.233291 8.620920 8.232135 4.626975 5.053588 28 H 6.393447 6.843729 6.693314 2.265012 2.728390 29 N 7.033104 7.533166 6.283235 6.616186 6.211298 30 H 6.615796 7.148112 5.716764 6.938097 6.385002 31 H 8.012805 8.468535 7.252262 7.369680 7.059016 6 7 8 9 10 6 N 0.000000 7 C 1.362956 0.000000 8 O 2.245578 1.194454 0.000000 9 N 2.290913 1.370657 2.260515 0.000000 10 C 2.636542 2.392703 3.498129 1.375345 0.000000 11 C 2.402166 2.862991 4.057088 2.412683 1.340055 12 H 3.802660 2.468385 2.318678 2.040953 3.280330 13 H 4.177445 3.081076 3.023515 2.729512 3.654318 14 H 5.406071 4.187823 4.164865 3.404804 4.189034 15 H 0.998384 2.005749 2.438913 3.185832 3.634860 16 H 3.698571 3.303078 4.302333 2.044928 1.067102 17 C 3.801885 4.356541 5.550626 3.774686 2.474278 18 H 4.631443 3.717033 4.142784 2.736441 3.039174 19 H 5.364824 4.238315 4.508733 3.123901 3.611717 20 C 4.881821 5.167615 6.335513 4.282076 2.920905 21 C 6.170788 6.539910 7.714714 5.664464 4.298701 22 C 6.549072 7.152484 8.346105 6.468393 5.104036 23 C 5.785511 6.586493 7.765239 6.136998 4.850710 24 C 4.405364 5.245139 6.413010 4.910209 3.710476 25 H 4.942330 4.957501 6.059097 3.889110 2.635376 26 H 7.614449 8.228405 9.421887 7.526176 6.156739 27 H 6.429939 7.349581 8.502725 7.024393 5.789155 28 H 4.071780 5.103176 6.205661 5.041571 4.032968 29 N 7.273347 7.477238 8.612558 6.454579 5.145143 30 H 7.307953 7.340377 8.421893 6.216043 4.997187 31 H 8.176450 8.434305 9.579325 7.431010 6.109264 11 12 13 14 15 11 C 0.000000 12 H 4.430563 0.000000 13 H 4.665806 2.466365 0.000000 14 H 5.442401 2.499906 1.755721 0.000000 15 H 3.301971 4.416301 4.751728 6.102430 0.000000 16 H 2.104794 3.524745 3.858788 3.979424 4.696448 17 C 1.494329 5.738771 5.865635 6.477670 4.608228 18 H 4.158700 3.047498 1.767562 1.760889 5.445504 19 H 4.927637 2.313808 3.586167 2.488808 6.196155 20 C 2.499844 6.025892 6.308581 6.555304 5.767501 21 C 3.791930 7.380425 7.570032 7.747652 7.009790 22 C 4.292472 8.336045 8.342203 8.738377 7.272552 23 C 3.782558 8.125046 8.010930 8.675816 6.391318 24 C 2.519837 6.933724 6.847168 7.644806 5.015568 25 H 2.710504 5.393384 5.902225 5.903860 5.890301 26 H 5.368712 9.368081 9.345179 9.686328 8.318858 27 H 4.644236 9.042387 8.822786 9.594132 6.921745 28 H 2.743133 7.076771 6.880235 7.893546 4.505845 29 N 4.900067 7.951807 8.254715 8.154973 8.158321 30 H 5.000706 7.515916 7.960941 7.670957 8.236015 31 H 5.795397 8.939290 9.184367 9.075483 9.037957 16 17 18 19 20 16 H 0.000000 17 C 2.703856 0.000000 18 H 2.778961 5.023917 0.000000 19 H 3.145293 5.796241 2.967952 0.000000 20 C 2.628949 1.395684 5.152498 5.533598 0.000000 21 C 3.925189 2.434111 6.293218 6.698351 1.390601 22 C 4.937834 2.798580 7.177920 7.899994 2.398412 23 C 4.963994 2.399061 7.081015 8.075688 2.742723 24 C 4.041507 1.391959 6.106821 7.154828 2.398008 25 H 2.056012 2.152171 4.669114 4.623786 1.075061 26 H 5.929013 3.874804 8.114889 8.816728 3.377100 27 H 5.975148 3.369482 7.969092 9.104523 3.818627 28 H 4.581180 2.143996 6.387566 7.618621 3.374798 29 N 4.543281 3.687138 6.817492 6.884248 2.401489 30 H 4.257742 4.009968 6.475869 6.229975 2.620120 31 H 5.517336 4.495828 7.713967 7.826425 3.302966 21 22 23 24 25 21 C 0.000000 22 C 1.395190 0.000000 23 C 2.394499 1.378107 0.000000 24 C 2.796072 2.416919 1.386628 0.000000 25 H 2.115388 3.360249 3.817074 3.379844 0.000000 26 H 2.146239 1.076249 2.137139 3.390222 4.249311 27 H 3.367028 2.121393 1.075907 2.127327 4.892913 28 H 3.864047 3.376567 2.130770 1.068157 4.277813 29 N 1.374844 2.406253 3.655846 4.170814 2.597826 30 H 2.070890 3.309650 4.460792 4.758005 2.390856 31 H 2.067894 2.619393 3.986545 4.761476 3.586590 26 27 28 29 30 26 H 0.000000 27 H 2.449701 0.000000 28 H 4.260714 2.440200 0.000000 29 N 2.645259 4.523541 5.238790 0.000000 30 H 3.633899 5.397050 5.814881 0.991125 0.000000 31 H 2.436399 4.686889 5.812593 0.991140 1.696393 31 31 H 0.000000 Stoichiometry C12H13N3O3 Framework group C1[X(C12H13N3O3)] Deg. of freedom 87 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 -2.972512 1.478092 -0.014021 2 6 0 -3.277130 1.823855 1.435358 3 8 0 -2.287028 2.508432 -0.663080 4 8 0 0.108700 -3.002442 -0.230466 5 6 0 -0.469309 -1.963717 -0.187491 6 7 0 -1.854634 -1.973967 -0.282194 7 6 0 -2.725860 -0.926828 -0.236219 8 8 0 -3.910682 -1.071033 -0.282281 9 7 0 -2.117723 0.295943 -0.119175 10 6 0 -0.750605 0.405492 -0.016401 11 6 0 0.114326 -0.617472 -0.050845 12 1 0 -3.881517 1.233240 -0.538690 13 1 0 -3.794672 1.002322 1.915305 14 1 0 -3.917233 2.700147 1.485275 15 1 0 -2.273026 -2.876241 -0.369483 16 1 0 -0.418467 1.413713 0.092604 17 6 0 1.588681 -0.397553 0.053711 18 1 0 -2.362521 2.036371 1.978227 19 1 0 -2.825731 3.287753 -0.672851 20 6 0 2.125777 0.852325 -0.258166 21 6 0 3.487615 1.111691 -0.149090 22 6 0 4.334976 0.090338 0.281459 23 6 0 3.806176 -1.146796 0.579869 24 6 0 2.448945 -1.409139 0.471071 25 1 0 1.495583 1.643653 -0.622049 26 1 0 5.392549 0.269675 0.369155 27 1 0 4.464282 -1.932664 0.906799 28 1 0 2.073725 -2.380559 0.708798 29 7 0 3.991316 2.349224 -0.473116 30 1 0 3.399744 3.080075 -0.786527 31 1 0 4.960158 2.542719 -0.393963 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7067451 0.2637332 0.2014761 Standard basis: 6-31G(d) (6D, 7F) There are 296 symmetry adapted cartesian basis functions of A symmetry. There are 296 symmetry adapted basis functions of A symmetry. 296 basis functions, 556 primitive gaussians, 296 cartesian basis functions 65 alpha electrons 65 beta electrons nuclear repulsion energy 1298.1345695665 Hartrees. NAtoms= 31 NActive= 31 NUniq= 31 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= 296 RedAO= T EigKep= 3.88D-04 NBF= 296 NBsUse= 296 1.00D-06 EigRej= -1.00D+00 NBFU= 296 Initial guess from the checkpoint file: "gau.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000313 0.000078 0.000087 Ang= -0.04 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -849.963061309 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 -0.000179957 0.000026701 -0.000262288 2 6 0.000023846 -0.000040941 -0.000009377 3 8 0.000045041 -0.000007642 -0.000003603 4 8 -0.007875101 0.006914171 -0.003928938 5 6 0.005747662 -0.006782366 0.001015887 6 7 0.000640588 0.000341640 0.000228764 7 6 -0.005339173 -0.001794469 0.000058900 8 8 0.007428804 0.002747696 -0.000245025 9 7 -0.000356458 -0.001038827 0.000582745 10 6 -0.000427419 0.000369083 0.001592636 11 6 0.000308390 -0.000735162 0.001375200 12 1 0.000018545 -0.000063660 -0.000003291 13 1 -0.000015487 0.000007592 0.000007333 14 1 0.000011796 0.000000010 0.000018234 15 1 0.000012486 -0.000119897 0.000040020 16 1 -0.000199242 0.000246137 0.000699063 17 6 0.000152694 -0.000198559 -0.001083396 18 1 0.000007108 -0.000004167 -0.000007483 19 1 -0.000019175 0.000009288 0.000018515 20 6 0.000013814 -0.000255255 -0.001378530 21 6 -0.000116241 0.000039951 -0.000023449 22 6 0.000055738 0.000012949 0.000095753 23 6 0.000046752 0.000109615 0.000075850 24 6 -0.000012584 0.000136959 0.002336333 25 1 0.000044692 0.000058143 -0.001094610 26 1 -0.000013700 0.000001591 -0.000133163 27 1 -0.000024370 -0.000020270 0.000029607 28 1 0.000007519 0.000050175 -0.000327252 29 7 0.000019941 0.000012070 0.000586345 30 1 0.000008476 -0.000003200 -0.000079193 31 1 -0.000014983 -0.000019357 -0.000181587 ------------------------------------------------------------------- Cartesian Forces: Max 0.007875101 RMS 0.001850675 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011173318 RMS 0.001204964 Search for a local minimum. Step number 32 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 6 32 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 -1 1 1 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.34776 0.00000 0.00038 0.00231 0.00284 Eigenvalues --- 0.00405 0.01170 0.01223 0.01289 0.01353 Eigenvalues --- 0.01402 0.01463 0.01689 0.01714 0.01907 Eigenvalues --- 0.01932 0.01987 0.02150 0.02274 0.02292 Eigenvalues --- 0.02383 0.02424 0.02616 0.02775 0.02892 Eigenvalues --- 0.03087 0.04935 0.05350 0.05535 0.05642 Eigenvalues --- 0.08202 0.09623 0.14532 0.15727 0.15891 Eigenvalues --- 0.15947 0.15987 0.16003 0.16006 0.16055 Eigenvalues --- 0.16087 0.16131 0.16357 0.18220 0.18493 Eigenvalues --- 0.19327 0.20963 0.21964 0.23346 0.23796 Eigenvalues --- 0.24242 0.24506 0.24914 0.25057 0.25396 Eigenvalues --- 0.26394 0.28288 0.30254 0.30891 0.32455 Eigenvalues --- 0.33712 0.33759 0.33794 0.34259 0.35232 Eigenvalues --- 0.37168 0.37241 0.38125 0.38179 0.38403 Eigenvalues --- 0.39166 0.39492 0.39686 0.40656 0.42080 Eigenvalues --- 0.43488 0.44740 0.47428 0.48428 0.48821 Eigenvalues --- 0.50132 0.53548 0.54554 0.56211 0.59536 Eigenvalues --- 0.60111 0.69402 RFO step: Lambda=-3.47979765D-01 EMin=-3.47764296D-01 I= 1 Eig= -3.48D-01 Dot1= -5.19D-03 I= 1 Stepn= -6.00D-01 RXN= 6.00D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 5.19D-03. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= 3.52D-06. Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.10881210 RMS(Int)= 0.01033859 Iteration 2 RMS(Cart)= 0.01122018 RMS(Int)= 0.00054568 Iteration 3 RMS(Cart)= 0.00012909 RMS(Int)= 0.00054080 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00054080 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87403 0.00001 0.00000 -0.04163 -0.04163 2.83239 R2 2.64073 -0.00001 0.00000 -0.04998 -0.04998 2.59075 R3 2.76391 -0.00013 0.00000 0.03714 0.03714 2.80105 R4 2.03663 -0.00000 0.00000 -0.00793 -0.00793 2.02870 R5 2.04677 0.00001 0.00000 0.00002 0.00002 2.04679 R6 2.05287 0.00002 0.00000 0.00385 0.00385 2.05672 R7 2.04962 -0.00001 0.00000 -0.00289 -0.00289 2.04673 R8 1.79040 -0.00001 0.00000 0.03653 0.03653 1.82693 R9 2.24781 0.01117 0.00000 0.34233 0.34233 2.59014 R10 2.62407 0.00192 0.00000 0.17006 0.16988 2.79395 R11 2.78482 0.00090 0.00000 0.10284 0.10334 2.88815 R12 2.57561 0.00135 0.00000 0.00362 0.00304 2.57865 R13 1.88667 -0.00012 0.00000 0.00078 0.00078 1.88745 R14 2.25719 0.00792 0.00000 0.15572 0.15572 2.41291 R15 2.59017 0.00151 0.00000 -0.01041 -0.01087 2.57929 R16 2.59903 0.00031 0.00000 -0.01543 -0.01531 2.58372 R17 2.53234 0.00002 0.00000 0.03783 0.03839 2.57073 R18 2.01653 0.00009 0.00000 0.00849 0.00849 2.02502 R19 2.82387 -0.00020 0.00000 0.11138 0.11138 2.93525 R20 2.63746 -0.00007 0.00000 0.09120 0.09116 2.72862 R21 2.63042 0.00006 0.00000 0.03543 0.03573 2.66615 R22 2.62785 0.00008 0.00000 -0.04500 -0.04532 2.58254 R23 2.03157 0.00002 0.00000 0.00003 0.00003 2.03160 R24 2.63653 0.00003 0.00000 0.16292 0.16263 2.79916 R25 2.59808 0.00003 0.00000 -0.00523 -0.00523 2.59285 R26 2.60424 0.00003 0.00000 -0.07572 -0.07568 2.52857 R27 2.03381 0.00000 0.00000 0.01062 0.01062 2.04443 R28 2.62035 -0.00007 0.00000 0.07234 0.07266 2.69301 R29 2.03317 0.00001 0.00000 0.00879 0.00879 2.04196 R30 2.01852 0.00008 0.00000 -0.02715 -0.02715 1.99138 R31 1.87295 0.00001 0.00000 0.03097 0.03097 1.90392 R32 1.87298 0.00001 0.00000 0.02987 0.02987 1.90286 A1 1.95332 -0.00003 0.00000 -0.01289 -0.01282 1.94050 A2 1.94908 0.00001 0.00000 -0.01182 -0.01177 1.93731 A3 1.92480 0.00001 0.00000 0.01730 0.01726 1.94206 A4 1.85028 0.00002 0.00000 0.02616 0.02616 1.87644 A5 1.93385 -0.00002 0.00000 -0.00915 -0.00908 1.92477 A6 1.84866 0.00001 0.00000 -0.00958 -0.00950 1.83916 A7 1.92363 0.00001 0.00000 -0.00601 -0.00599 1.91764 A8 1.92325 0.00002 0.00000 0.00626 0.00624 1.92948 A9 1.93119 -0.00001 0.00000 0.01107 0.01105 1.94224 A10 1.88591 -0.00001 0.00000 -0.00209 -0.00208 1.88384 A11 1.90685 -0.00000 0.00000 -0.00266 -0.00264 1.90421 A12 1.89212 -0.00001 0.00000 -0.00695 -0.00700 1.88512 A13 1.90960 -0.00001 0.00000 0.00041 0.00041 1.91001 A14 2.06676 0.00107 0.00000 -0.06622 -0.06644 2.00031 A15 2.22515 -0.00035 0.00000 0.09276 0.09253 2.31768 A16 1.99125 -0.00072 0.00000 -0.02651 -0.02607 1.96518 A17 2.25202 0.00025 0.00000 0.02460 0.02389 2.27590 A18 2.01608 -0.00009 0.00000 -0.00685 -0.00651 2.00957 A19 2.01462 -0.00016 0.00000 -0.01758 -0.01723 1.99739 A20 2.14124 0.00034 0.00000 0.02923 0.02974 2.17099 A21 1.98741 -0.00053 0.00000 -0.02334 -0.02454 1.96287 A22 2.15448 0.00019 0.00000 -0.00608 -0.00555 2.14893 A23 2.05769 -0.00002 0.00000 -0.03349 -0.03334 2.02435 A24 2.10736 -0.00020 0.00000 0.02104 0.02124 2.12860 A25 2.11585 0.00023 0.00000 0.01322 0.01281 2.12867 A26 2.18812 0.00013 0.00000 0.08665 0.08725 2.27537 A27 1.97391 0.00005 0.00000 -0.08881 -0.08923 1.88467 A28 2.12114 -0.00018 0.00000 0.00204 0.00160 2.12275 A29 2.03100 0.00064 0.00000 -0.07430 -0.07309 1.95791 A30 2.13138 -0.00043 0.00000 0.07474 0.07412 2.20550 A31 2.12078 -0.00021 0.00000 -0.00048 -0.00110 2.11968 A32 2.08960 -0.00002 0.00000 0.02582 0.02568 2.11528 A33 2.12209 -0.00007 0.00000 0.03254 0.03240 2.15449 A34 2.07143 0.00009 0.00000 -0.05832 -0.05805 2.01338 A35 2.12512 -0.00006 0.00000 0.02706 0.02665 2.15177 A36 2.10509 -0.00016 0.00000 0.04943 0.04958 2.15467 A37 2.05255 0.00021 0.00000 -0.07605 -0.07591 1.97664 A38 2.07425 -0.00003 0.00000 0.01617 0.01551 2.08976 A39 2.10388 0.00000 0.00000 -0.00793 -0.00764 2.09624 A40 2.10500 0.00003 0.00000 -0.00837 -0.00808 2.09693 A41 2.08397 0.00006 0.00000 -0.04226 -0.04252 2.04145 A42 2.09436 -0.00001 0.00000 0.05342 0.05355 2.14791 A43 2.10482 -0.00004 0.00000 -0.01113 -0.01100 2.09381 A44 2.12755 -0.00003 0.00000 0.02918 0.02951 2.15706 A45 2.07921 -0.00002 0.00000 -0.03947 -0.03964 2.03957 A46 2.07642 0.00005 0.00000 0.01029 0.01012 2.08655 A47 2.08398 -0.00002 0.00000 0.02835 0.02895 2.11293 A48 2.10662 -0.00000 0.00000 -0.02070 -0.02101 2.08561 A49 2.09258 0.00003 0.00000 -0.00764 -0.00795 2.08463 A50 2.11718 -0.00001 0.00000 0.01018 0.00684 2.12402 A51 2.11184 0.00001 0.00000 0.01930 0.01595 2.12780 A52 2.05413 0.00000 0.00000 -0.03060 -0.03399 2.02015 D1 -3.12704 -0.00000 0.00000 -0.00870 -0.00873 -3.13578 D2 1.07630 -0.00001 0.00000 -0.00627 -0.00630 1.07000 D3 -1.01605 -0.00001 0.00000 -0.00874 -0.00880 -1.02484 D4 -1.05574 0.00001 0.00000 0.00788 0.00793 -1.04781 D5 -3.13558 -0.00000 0.00000 0.01031 0.01037 -3.12522 D6 1.05526 -0.00000 0.00000 0.00784 0.00786 1.06313 D7 0.99481 0.00004 0.00000 -0.00032 -0.00032 0.99449 D8 -1.08503 0.00003 0.00000 0.00210 0.00211 -1.08292 D9 3.10581 0.00003 0.00000 -0.00037 -0.00039 3.10542 D10 -1.07648 0.00003 0.00000 -0.00207 -0.00215 -1.07863 D11 3.07773 0.00002 0.00000 0.00295 0.00298 3.08071 D12 1.07976 -0.00000 0.00000 0.00434 0.00439 1.08415 D13 1.59823 0.00004 0.00000 0.01391 0.01393 1.61216 D14 -1.47170 -0.00002 0.00000 0.00122 0.00132 -1.47038 D15 -2.55328 0.00002 0.00000 0.00814 0.00808 -2.54520 D16 0.65998 -0.00004 0.00000 -0.00455 -0.00453 0.65546 D17 -0.49764 0.00002 0.00000 0.00553 0.00545 -0.49219 D18 2.71562 -0.00004 0.00000 -0.00716 -0.00716 2.70847 D19 3.12073 0.00005 0.00000 0.00309 0.00321 3.12394 D20 0.01372 -0.00006 0.00000 -0.00268 -0.00247 0.01125 D21 -0.02780 0.00010 0.00000 0.00728 0.00720 -0.02060 D22 -3.13481 -0.00001 0.00000 0.00151 0.00152 -3.13329 D23 -3.13323 0.00007 0.00000 0.00475 0.00488 -3.12835 D24 0.00120 0.00013 0.00000 -0.00206 -0.00191 -0.00072 D25 0.01605 0.00001 0.00000 0.00093 0.00085 0.01689 D26 -3.13271 0.00007 0.00000 -0.00588 -0.00595 -3.13865 D27 -3.09368 -0.00014 0.00000 0.00495 0.00534 -3.08834 D28 0.03689 -0.00012 0.00000 -0.01342 -0.01335 0.02353 D29 0.01335 -0.00003 0.00000 0.01089 0.01116 0.02451 D30 -3.13927 -0.00001 0.00000 -0.00748 -0.00753 3.13639 D31 -3.10441 -0.00001 0.00000 -0.00280 -0.00255 -3.10696 D32 -0.03485 0.00003 0.00000 0.01027 0.01042 -0.02443 D33 0.02606 0.00002 0.00000 -0.02108 -0.02071 0.00536 D34 3.09562 0.00005 0.00000 -0.00801 -0.00774 3.08789 D35 3.09769 0.00013 0.00000 0.01062 0.01077 3.10846 D36 -0.04932 0.00034 0.00000 -0.01476 -0.01421 -0.06353 D37 0.03017 0.00009 0.00000 -0.00058 -0.00072 0.02945 D38 -3.11684 0.00029 0.00000 -0.02596 -0.02570 3.14064 D39 -0.01924 -0.00010 0.00000 -0.00485 -0.00479 -0.02403 D40 3.12947 -0.00016 0.00000 0.00158 0.00127 3.13073 D41 3.12820 -0.00033 0.00000 0.02277 0.02331 -3.13167 D42 -0.00628 -0.00039 0.00000 0.02920 0.02937 0.02309 D43 2.77323 -0.00259 0.00000 -0.00448 -0.00446 2.76877 D44 -0.38067 -0.00274 0.00000 -0.00170 -0.00153 -0.38219 D45 -0.37589 -0.00252 0.00000 -0.01191 -0.01209 -0.38797 D46 2.75340 -0.00267 0.00000 -0.00913 -0.00915 2.74425 D47 3.11798 -0.00035 0.00000 0.01626 0.01612 3.13410 D48 -0.05594 -0.00064 0.00000 0.03109 0.03142 -0.02451 D49 -0.01167 -0.00020 0.00000 0.01294 0.01282 0.00116 D50 3.09760 -0.00049 0.00000 0.02777 0.02813 3.12573 D51 -3.11704 0.00030 0.00000 -0.01998 -0.01980 -3.13683 D52 0.02257 0.00031 0.00000 -0.01337 -0.01321 0.00935 D53 0.01238 0.00015 0.00000 -0.01666 -0.01649 -0.00411 D54 -3.13121 0.00017 0.00000 -0.01004 -0.00990 -3.14111 D55 0.00239 0.00011 0.00000 -0.00190 -0.00213 0.00026 D56 3.13253 0.00010 0.00000 -0.01486 -0.01514 3.11739 D57 -3.10782 0.00040 0.00000 -0.01847 -0.01806 -3.12588 D58 0.02233 0.00039 0.00000 -0.03143 -0.03108 -0.00875 D59 0.00609 0.00002 0.00000 -0.00478 -0.00480 0.00129 D60 3.13775 -0.00008 0.00000 -0.00051 -0.00041 3.13734 D61 -3.12405 0.00004 0.00000 0.00818 0.00821 -3.11583 D62 0.00761 -0.00007 0.00000 0.01245 0.01261 0.02022 D63 0.00357 -0.00006 0.00000 0.09065 0.09037 0.09394 D64 3.13668 0.00015 0.00000 -0.06860 -0.06843 3.06825 D65 3.13351 -0.00007 0.00000 0.07763 0.07746 -3.07222 D66 -0.01656 0.00014 0.00000 -0.08163 -0.08134 -0.09791 D67 -0.00527 -0.00007 0.00000 0.00074 0.00085 -0.00442 D68 3.13632 -0.00006 0.00000 0.00460 0.00470 3.14102 D69 -3.13686 0.00004 0.00000 -0.00393 -0.00379 -3.14065 D70 0.00472 0.00004 0.00000 -0.00007 0.00007 0.00479 D71 -0.00415 -0.00002 0.00000 0.01003 0.01025 0.00610 D72 3.13942 -0.00003 0.00000 0.00348 0.00368 -3.14008 D73 3.13745 -0.00002 0.00000 0.00617 0.00630 -3.13943 D74 -0.00217 -0.00004 0.00000 -0.00037 -0.00027 -0.00243 Item Value Threshold Converged? Maximum Force 0.011173 0.000450 NO RMS Force 0.001205 0.000300 NO Maximum Displacement 0.661543 0.001800 NO RMS Displacement 0.113918 0.001200 NO Predicted change in Energy=-6.763491D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 6.856402 -5.074028 2.080890 2 6 0 6.989162 -4.839265 3.555264 3 8 0 6.519655 -6.376111 1.814943 4 8 0 2.967892 -1.533779 -0.049067 5 6 0 3.729043 -2.536419 0.493171 6 7 0 5.180750 -2.258200 0.526148 7 6 0 6.214640 -3.009729 1.003964 8 8 0 7.433450 -2.629648 1.024064 9 7 0 5.800119 -4.212339 1.498802 10 6 0 4.480610 -4.569762 1.521245 11 6 0 3.380115 -3.905561 1.075870 12 1 0 7.757945 -4.809318 1.561623 13 1 0 7.249394 -3.804474 3.741355 14 1 0 7.777476 -5.463284 3.972048 15 1 0 5.450741 -1.368762 0.160636 16 1 0 4.410327 -5.548923 1.950914 17 6 0 1.958846 -4.520737 1.194997 18 1 0 6.067839 -5.072033 4.074925 19 1 0 7.219412 -6.961224 2.135293 20 6 0 1.769356 -5.946296 1.324572 21 6 0 0.540115 -6.532062 1.440752 22 6 0 -0.678394 -5.689846 1.436584 23 6 0 -0.502627 -4.368994 1.314674 24 6 0 0.776226 -3.751352 1.196781 25 1 0 2.578500 -6.654161 1.324201 26 1 0 -1.677326 -6.096527 1.521305 27 1 0 -1.392693 -3.756317 1.311288 28 1 0 0.838856 -2.703404 1.105360 29 7 0 0.434002 -7.896995 1.531836 30 1 0 1.247365 -8.488093 1.596047 31 1 0 -0.451196 -8.353358 1.680514 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.498839 0.000000 3 O 1.370966 2.368766 0.000000 4 O 5.673675 6.331512 6.287904 0.000000 5 C 4.329051 5.030694 4.927254 1.370642 0.000000 6 N 3.626834 4.371247 4.517837 2.398415 1.478494 7 C 2.415152 3.233608 3.476097 3.718692 2.581302 8 O 2.724860 3.389214 3.936559 4.721626 3.743417 9 N 1.482252 2.456806 2.302084 4.194292 2.847693 10 C 2.492363 3.240787 2.739865 3.737832 2.399223 11 C 3.802624 4.477099 4.062826 2.657209 1.528345 12 H 1.073541 2.136944 2.013051 6.022299 4.747600 13 H 2.126817 1.083117 3.294981 6.152610 4.954950 14 H 2.139246 1.088369 2.658660 7.398816 6.087605 15 H 4.403664 5.092605 5.380785 2.497148 2.106714 16 H 2.495136 3.118966 2.269800 4.711892 3.415310 17 C 5.007693 5.565644 4.962633 3.389364 2.750214 18 H 2.144297 1.083081 2.648070 6.255895 4.972752 19 H 1.922562 2.563600 0.966768 7.232151 5.870105 20 C 5.216408 5.783415 4.794846 4.774273 4.019809 21 C 6.513918 6.994779 5.993266 5.752955 5.199263 22 C 7.587325 8.000231 7.240581 5.724984 5.500875 23 C 7.432326 7.833792 7.320603 4.684307 4.684040 24 C 6.284876 6.733986 6.344955 3.357553 3.269596 25 H 4.622752 5.265494 3.981311 5.315618 4.355474 26 H 8.612964 8.990312 8.207002 6.697969 6.554408 27 H 8.389053 8.744352 8.349984 5.079856 5.328193 28 H 6.540823 6.956306 6.801746 2.689520 2.959027 29 N 7.036891 7.510932 6.279205 7.029251 6.377452 30 H 6.584239 7.079598 5.683785 7.350448 6.541978 31 H 8.019682 8.439340 7.247091 7.822293 7.260920 6 7 8 9 10 6 N 0.000000 7 C 1.364563 0.000000 8 O 2.336783 1.276857 0.000000 9 N 2.268994 1.364904 2.323372 0.000000 10 C 2.612228 2.389172 3.567982 1.367245 0.000000 11 C 2.501656 2.973587 4.249726 2.475763 1.360372 12 H 3.771253 2.435425 2.268310 2.047783 3.286326 13 H 4.124053 3.032432 2.966102 2.701073 3.630525 14 H 5.374922 4.155949 4.103469 3.404666 4.204063 15 H 0.998795 1.996876 2.503293 3.162068 3.610929 16 H 3.667748 3.255729 4.303545 1.980502 1.071593 17 C 3.993382 4.520113 5.794543 3.865590 2.543253 18 H 4.615020 3.702087 4.139793 2.728948 3.048418 19 H 5.372516 4.231287 4.476963 3.158462 3.687436 20 C 5.086959 5.337300 6.570573 4.391357 3.047036 21 C 6.374786 6.693119 7.932247 5.749098 4.402795 22 C 6.850887 7.408380 8.679689 6.645150 5.279874 23 C 6.113755 6.860453 8.129643 6.307381 4.991556 24 C 4.698838 5.492133 6.753272 5.054031 3.807563 25 H 5.170403 5.158095 6.313266 4.046209 2.828704 26 H 7.921888 8.489940 9.760776 7.711216 6.344383 27 H 6.787558 7.650055 8.902397 7.209692 5.933082 28 H 4.402923 5.385458 6.595507 5.200558 4.113225 29 N 7.439022 7.588135 8.774683 6.509455 5.238858 30 H 7.444982 7.418682 8.539097 6.246526 5.080628 31 H 8.378683 8.570032 9.765215 7.500667 6.218012 11 12 13 14 15 11 C 0.000000 12 H 4.496457 0.000000 13 H 4.699611 2.453480 0.000000 14 H 5.491004 2.497640 1.756058 0.000000 15 H 3.400073 4.373028 4.689284 6.058520 0.000000 16 H 2.127834 3.450379 3.782735 3.928106 4.664901 17 C 1.553267 5.817838 5.914970 6.515893 4.816449 18 H 4.192713 3.040093 1.764666 1.756849 5.423714 19 H 5.019925 2.291247 3.541949 2.434940 6.188949 20 C 2.611704 6.100173 6.360744 6.583308 5.988419 21 C 3.885517 7.421558 7.599140 7.741392 7.239655 22 C 4.448064 8.483087 8.468554 8.830721 7.606977 23 C 3.917586 8.275984 8.142560 8.764657 6.765781 24 C 2.611252 7.070842 6.955543 7.723362 5.348030 25 H 2.873857 5.503314 5.981688 5.954715 6.126915 26 H 5.529598 9.522756 9.479897 9.787769 8.660977 27 H 4.780940 9.214426 8.977372 9.699762 7.338733 28 H 2.811413 7.246850 7.018249 7.998705 4.893184 29 N 4.981870 7.948257 8.251077 8.111979 8.346597 30 H 5.081220 7.478116 7.909676 7.578733 8.391283 31 H 5.901477 8.942279 9.178153 9.017466 9.269707 16 17 18 19 20 16 H 0.000000 17 C 2.763754 0.000000 18 H 2.736091 5.047943 0.000000 19 H 3.149531 5.874835 2.942335 0.000000 20 C 2.743162 1.443924 5.177425 5.602719 0.000000 21 C 4.025589 2.473585 6.294941 6.729010 1.366621 22 C 5.116587 2.894859 7.270088 8.029939 2.463694 23 C 5.092558 2.469048 7.161303 8.186755 2.765843 24 C 4.123914 1.410867 6.166772 7.259389 2.412554 25 H 2.229328 2.225345 4.716470 4.721252 1.075075 26 H 6.127312 3.976347 8.219376 8.959722 3.455559 27 H 6.107176 3.439575 8.064014 9.225983 3.846393 28 H 4.644065 2.136612 6.463047 7.739591 3.380863 29 N 4.636834 3.719910 6.796163 6.876163 2.373047 30 H 4.332317 4.050550 6.407126 6.187685 2.609004 31 H 5.618930 4.553352 7.681023 7.809166 3.294160 21 22 23 24 25 21 C 0.000000 22 C 1.481252 0.000000 23 C 2.404593 1.338060 0.000000 24 C 2.801360 2.435402 1.425077 0.000000 25 H 2.045362 3.398513 3.836069 3.419170 0.000000 26 H 2.261244 1.081866 2.099282 3.409557 4.296727 27 H 3.384859 2.065057 1.080556 2.171945 4.916100 28 H 3.854913 3.366094 2.148855 1.053791 4.322352 29 N 1.372078 2.473460 3.656668 4.173216 2.487293 30 H 2.085756 3.400612 4.484263 4.776829 2.282351 31 H 2.087415 2.684291 4.001455 4.787382 3.491889 26 27 28 29 30 26 H 0.000000 27 H 2.366793 0.000000 28 H 4.244699 2.476054 0.000000 29 N 2.774797 4.531078 5.226775 0.000000 30 H 3.778755 5.425928 5.819817 1.007512 0.000000 31 H 2.573331 4.706967 5.823832 1.006949 1.705989 31 31 H 0.000000 Stoichiometry C12H13N3O3 Framework group C1[X(C12H13N3O3)] Deg. of freedom 87 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 -2.941828 1.557862 -0.007340 2 6 0 -3.208546 1.909000 1.425168 3 8 0 -2.245411 2.554776 -0.640358 4 8 0 -0.080627 -3.335649 -0.247505 5 6 0 -0.561448 -2.053537 -0.186991 6 7 0 -2.033248 -1.943181 -0.274001 7 6 0 -2.841963 -0.844993 -0.229329 8 8 0 -4.117742 -0.887122 -0.260607 9 7 0 -2.136798 0.317448 -0.109178 10 6 0 -0.772784 0.330243 -0.016113 11 6 0 0.122348 -0.693573 -0.050019 12 1 0 -3.854004 1.349209 -0.533543 13 1 0 -3.753636 1.105860 1.905775 14 1 0 -3.813726 2.811196 1.491099 15 1 0 -2.519693 -2.811544 -0.357125 16 1 0 -0.456452 1.350628 0.067911 17 6 0 1.650368 -0.438117 0.061937 18 1 0 -2.286232 2.084243 1.965253 19 1 0 -2.771482 3.365878 -0.638452 20 6 0 2.219610 0.847924 -0.265136 21 6 0 3.555355 1.122009 -0.173962 22 6 0 4.492284 0.068184 0.279606 23 6 0 3.964760 -1.124017 0.580903 24 6 0 2.572678 -1.415516 0.491566 25 1 0 1.638666 1.680523 -0.618789 26 1 0 5.559097 0.224929 0.367786 27 1 0 4.649860 -1.891638 0.911055 28 1 0 2.227607 -2.377968 0.746688 29 7 0 4.029768 2.359605 -0.528770 30 1 0 3.409248 3.111218 -0.783944 31 1 0 4.997924 2.611522 -0.414065 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6668513 0.2510511 0.1908694 Standard basis: 6-31G(d) (6D, 7F) There are 296 symmetry adapted cartesian basis functions of A symmetry. There are 296 symmetry adapted basis functions of A symmetry. 296 basis functions, 556 primitive gaussians, 296 cartesian basis functions 65 alpha electrons 65 beta electrons nuclear repulsion energy 1267.5871029302 Hartrees. NAtoms= 31 NActive= 31 NUniq= 31 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= 296 RedAO= T EigKep= 4.42D-04 NBF= 296 NBsUse= 296 1.00D-06 EigRej= -1.00D+00 NBFU= 296 Initial guess from the checkpoint file: "gau.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999951 0.002202 -0.003102 0.009128 Ang= 1.13 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -849.880837768 A.U. after 17 cycles NFock= 17 Conv=0.74D-08 -V/T= 2.0034 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 -0.001035878 0.009902877 -0.004240010 2 6 0.004678360 0.007738423 0.013051846 3 8 0.003916660 -0.031877823 -0.001123242 4 8 0.102443727 -0.148816330 0.080373711 5 6 -0.047254847 0.109288571 -0.056635506 6 7 -0.045706819 -0.006651402 -0.002114911 7 6 0.072821514 0.030477848 0.001658838 8 8 -0.106159391 -0.028640461 -0.004837084 9 7 0.011423651 0.006301012 -0.003798417 10 6 -0.008901109 -0.015879368 0.003725329 11 6 0.002382561 0.025136389 -0.008995874 12 1 0.001330706 0.004029892 -0.000278213 13 1 0.000359135 -0.000162518 0.001623497 14 1 -0.000632171 0.000776786 -0.001307175 15 1 -0.005003512 0.001128707 -0.001120320 16 1 -0.010532549 0.001227736 -0.000384205 17 6 -0.017716115 0.001253158 -0.000995086 18 1 -0.001483409 -0.000553350 -0.000307553 19 1 -0.015486745 0.012592270 -0.007227403 20 6 0.015564288 0.021294291 -0.002225075 21 6 -0.049111356 0.020375461 0.001076590 22 6 0.041256603 -0.047544058 0.002001292 23 6 0.011915715 0.032172165 -0.002766697 24 6 0.022319404 -0.026024898 0.000851960 25 1 0.008204220 0.006955040 -0.002391278 26 1 0.007807447 -0.004340153 -0.000209496 27 1 0.006156036 0.003599060 -0.000697453 28 1 0.000781568 0.015375586 -0.002587582 29 7 -0.005656575 -0.019922372 0.001823825 30 1 -0.010818649 0.011102584 -0.000469182 31 1 0.012137528 0.009684877 -0.001475125 ------------------------------------------------------------------- Cartesian Forces: Max 0.148816330 RMS 0.031422186 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.197546844 RMS 0.021970964 Search for a local minimum. Step number 33 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 6 33 32 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 -1 1 1 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.58099 0.00001 0.00096 0.00240 0.00285 Eigenvalues --- 0.00412 0.01090 0.01225 0.01282 0.01345 Eigenvalues --- 0.01384 0.01432 0.01693 0.01721 0.01919 Eigenvalues --- 0.01957 0.02018 0.02201 0.02281 0.02307 Eigenvalues --- 0.02396 0.02433 0.02644 0.02744 0.03078 Eigenvalues --- 0.04534 0.04991 0.05461 0.05622 0.05740 Eigenvalues --- 0.08024 0.11041 0.14747 0.15775 0.15911 Eigenvalues --- 0.15960 0.15988 0.16006 0.16013 0.16060 Eigenvalues --- 0.16102 0.16141 0.16339 0.18077 0.18745 Eigenvalues --- 0.20603 0.21144 0.22204 0.23459 0.23857 Eigenvalues --- 0.24207 0.24606 0.24931 0.25064 0.25796 Eigenvalues --- 0.26457 0.28404 0.30425 0.30885 0.32634 Eigenvalues --- 0.33463 0.33730 0.33782 0.33806 0.34622 Eigenvalues --- 0.37149 0.37245 0.37847 0.38173 0.38313 Eigenvalues --- 0.38971 0.39210 0.39699 0.40273 0.41892 Eigenvalues --- 0.43090 0.44481 0.47242 0.48166 0.48817 Eigenvalues --- 0.49837 0.50836 0.53700 0.54770 0.59531 Eigenvalues --- 0.59742 0.74569 RFO step: Lambda=-5.80998111D-01 EMin=-5.80994834D-01 I= 1 Eig= -5.81D-01 Dot1= -8.27D-04 I= 1 Stepn= -6.00D-01 RXN= 6.00D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 8.27D-04. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= -6.73D-04. Quartic linear search produced a step of -0.97659. Iteration 1 RMS(Cart)= 0.37452089 RMS(Int)= 0.02554092 Iteration 2 RMS(Cart)= 0.06256307 RMS(Int)= 0.00147552 Iteration 3 RMS(Cart)= 0.00092422 RMS(Int)= 0.00141859 Iteration 4 RMS(Cart)= 0.00000123 RMS(Int)= 0.00141859 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00141859 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83239 0.01433 0.04066 0.02099 0.06165 2.89404 R2 2.59075 0.02278 0.04881 0.03116 0.07997 2.67072 R3 2.80105 -0.00730 -0.03627 -0.03380 -0.07007 2.73098 R4 2.02870 0.00225 0.00775 -0.01071 -0.00296 2.02574 R5 2.04679 0.00021 -0.00002 -0.00903 -0.00905 2.03775 R6 2.05672 -0.00140 -0.00376 -0.01169 -0.01545 2.04127 R7 2.04673 0.00123 0.00282 -0.00782 -0.00499 2.04173 R8 1.82693 -0.02123 -0.03567 0.00804 -0.02763 1.79929 R9 2.59014 -0.19755 -0.33431 0.15487 -0.17944 2.41070 R10 2.79395 -0.07209 -0.16591 -0.05497 -0.22100 2.57295 R11 2.88815 -0.05389 -0.10092 0.08079 -0.02055 2.86761 R12 2.57865 -0.01489 -0.00297 0.00620 0.00339 2.58205 R13 1.88745 0.00006 -0.00076 0.00374 0.00298 1.89043 R14 2.41291 -0.10993 -0.15208 -0.08221 -0.23429 2.17862 R15 2.57929 0.00095 0.01062 -0.02660 -0.01550 2.56379 R16 2.58372 -0.00534 0.01495 0.03319 0.04831 2.63203 R17 2.57073 -0.02324 -0.03749 0.01770 -0.02002 2.55071 R18 2.02502 -0.00059 -0.00829 0.01768 0.00939 2.03441 R19 2.93525 -0.04932 -0.10877 0.01022 -0.09855 2.83670 R20 2.72862 -0.02942 -0.08903 -0.09275 -0.18294 2.54568 R21 2.66615 -0.04047 -0.03489 0.04756 0.01229 2.67844 R22 2.58254 0.00801 0.04425 0.06731 0.11074 2.69328 R23 2.03160 0.00160 -0.00003 0.01770 0.01767 2.04927 R24 2.79916 -0.04958 -0.15883 -0.19156 -0.34998 2.44918 R25 2.59285 -0.00053 0.00510 0.02519 0.03029 2.62314 R26 2.52857 0.02908 0.07390 0.03965 0.11472 2.64328 R27 2.04443 -0.00559 -0.01037 -0.00355 -0.01392 2.03051 R28 2.69301 -0.02256 -0.07096 -0.08763 -0.15776 2.53525 R29 2.04196 -0.00303 -0.00858 0.00406 -0.00452 2.03744 R30 1.99138 0.01556 0.02651 -0.03076 -0.00425 1.98713 R31 1.90392 -0.01528 -0.03024 -0.04439 -0.07463 1.82929 R32 1.90286 -0.01528 -0.02917 -0.04120 -0.07037 1.83249 A1 1.94050 0.00601 0.01252 0.01379 0.02682 1.96731 A2 1.93731 0.00158 0.01149 0.02534 0.03695 1.97425 A3 1.94206 -0.00296 -0.01686 0.01569 -0.00154 1.94052 A4 1.87644 -0.00743 -0.02555 -0.04802 -0.07370 1.80275 A5 1.92477 0.00181 0.00887 -0.00813 0.00017 1.92495 A6 1.83916 0.00052 0.00928 -0.00168 0.00689 1.84605 A7 1.91764 0.00285 0.00585 0.00294 0.00882 1.92645 A8 1.92948 -0.00134 -0.00609 -0.00754 -0.01366 1.91582 A9 1.94224 -0.00169 -0.01079 -0.00624 -0.01707 1.92517 A10 1.88384 -0.00066 0.00203 0.00203 0.00408 1.88792 A11 1.90421 -0.00027 0.00258 0.00224 0.00484 1.90905 A12 1.88512 0.00111 0.00684 0.00696 0.01370 1.89882 A13 1.91001 0.00060 -0.00040 -0.00317 -0.00357 1.90644 A14 2.00031 0.00448 0.06489 -0.03407 0.03109 2.03140 A15 2.31768 -0.01799 -0.09037 0.05623 -0.03385 2.28384 A16 1.96518 0.01351 0.02546 -0.02215 0.00275 1.96793 A17 2.27590 -0.00872 -0.02333 0.03924 0.01594 2.29184 A18 2.00957 -0.00059 0.00636 0.01633 0.02260 2.03217 A19 1.99739 0.00931 0.01683 -0.05574 -0.03892 1.95847 A20 2.17099 -0.01116 -0.02905 -0.01400 -0.04431 2.12667 A21 1.96287 0.00984 0.02396 -0.00674 0.01704 1.97991 A22 2.14893 0.00134 0.00542 0.02251 0.02638 2.17531 A23 2.02435 0.01483 0.03256 0.00969 0.04164 2.06600 A24 2.12860 -0.00439 -0.02074 -0.01832 -0.03934 2.08925 A25 2.12867 -0.01044 -0.01251 0.00789 -0.00398 2.12469 A26 2.27537 -0.02471 -0.08521 -0.01363 -0.09916 2.17621 A27 1.88467 0.02301 0.08714 0.00874 0.09558 1.98025 A28 2.12275 0.00171 -0.00157 0.00558 0.00378 2.12652 A29 1.95791 0.02051 0.07138 -0.00489 0.06572 2.02363 A30 2.20550 -0.02383 -0.07238 0.22343 0.15117 2.35667 A31 2.11968 0.00331 0.00107 -0.21824 -0.21692 1.90276 A32 2.11528 -0.00705 -0.02508 -0.18699 -0.21128 1.90400 A33 2.15449 -0.01682 -0.03164 0.20027 0.16935 2.32384 A34 2.01338 0.02387 0.05669 -0.01336 0.04175 2.05513 A35 2.15177 -0.00786 -0.02603 0.03785 0.00988 2.16165 A36 2.15467 -0.00707 -0.04842 -0.05207 -0.09956 2.05511 A37 1.97664 0.01492 0.07413 0.01409 0.08909 2.06572 A38 2.08976 -0.00619 -0.01515 -0.04091 -0.05653 2.03323 A39 2.09624 0.00921 0.00746 -0.03237 -0.02485 2.07140 A40 2.09693 -0.00301 0.00789 0.07367 0.08162 2.17854 A41 2.04145 0.00700 0.04152 0.03843 0.08142 2.12287 A42 2.14791 -0.01062 -0.05230 -0.00544 -0.05847 2.08944 A43 2.09381 0.00362 0.01074 -0.03299 -0.02298 2.07083 A44 2.15706 -0.00676 -0.02882 0.01017 -0.01677 2.14029 A45 2.03957 0.01001 0.03871 -0.01726 0.02049 2.06006 A46 2.08655 -0.00325 -0.00989 0.00712 -0.00373 2.08282 A47 2.11293 -0.01005 -0.02828 -0.03213 -0.06001 2.05292 A48 2.08561 0.00510 0.02052 0.01190 0.03217 2.11778 A49 2.08463 0.00495 0.00777 0.02028 0.02778 2.11241 A50 2.12402 -0.00146 -0.00668 -0.00381 -0.01881 2.10521 A51 2.12780 -0.00233 -0.01558 -0.00274 -0.02665 2.10115 A52 2.02015 0.00353 0.03319 0.02511 0.04991 2.07006 D1 -3.13578 0.00287 0.00853 0.01431 0.02279 -3.11299 D2 1.07000 0.00273 0.00615 0.01463 0.02077 1.09076 D3 -1.02484 0.00334 0.00859 0.01501 0.02352 -1.00133 D4 -1.04781 -0.00146 -0.00774 -0.02025 -0.02796 -1.07576 D5 -3.12522 -0.00161 -0.01012 -0.01992 -0.02998 3.12799 D6 1.06313 -0.00099 -0.00768 -0.01955 -0.02723 1.03590 D7 0.99449 -0.00167 0.00032 0.00357 0.00390 0.99839 D8 -1.08292 -0.00182 -0.00206 0.00389 0.00188 -1.08104 D9 3.10542 -0.00120 0.00038 0.00427 0.00463 3.11005 D10 -1.07863 -0.00037 0.00210 -0.00760 -0.00564 -1.08427 D11 3.08071 -0.00116 -0.00291 -0.01605 -0.01856 3.06215 D12 1.08415 0.00136 -0.00429 0.01647 0.01192 1.09606 D13 1.61216 -0.00265 -0.01360 0.00122 -0.01200 1.60015 D14 -1.47038 -0.00233 -0.00129 0.01490 0.01393 -1.45644 D15 -2.54520 0.00091 -0.00789 0.00257 -0.00571 -2.55091 D16 0.65546 0.00122 0.00442 0.01625 0.02022 0.67568 D17 -0.49219 -0.00028 -0.00532 -0.03046 -0.03568 -0.52787 D18 2.70847 0.00004 0.00699 -0.01678 -0.00975 2.69872 D19 3.12394 -0.00030 -0.00314 -0.01306 -0.01584 3.10811 D20 0.01125 -0.00039 0.00241 -0.00412 -0.00085 0.01040 D21 -0.02060 -0.00001 -0.00703 -0.01124 -0.01788 -0.03848 D22 -3.13329 -0.00011 -0.00148 -0.00229 -0.00289 -3.13618 D23 -3.12835 0.00075 -0.00477 -0.01766 -0.02379 3.13104 D24 -0.00072 0.00055 0.00187 0.00473 0.00900 0.00828 D25 0.01689 0.00033 -0.00083 -0.01967 -0.02153 -0.00464 D26 -3.13865 0.00013 0.00581 0.00272 0.01125 -3.12740 D27 -3.08834 -0.00067 -0.00521 -0.02861 -0.03167 -3.12002 D28 0.02353 0.00017 0.01304 0.03742 0.05027 0.07381 D29 0.02451 -0.00071 -0.01090 -0.03656 -0.04539 -0.02087 D30 3.13639 0.00013 0.00735 0.02947 0.03656 -3.11024 D31 -3.10696 -0.00018 0.00249 -0.01711 -0.01352 -3.12048 D32 -0.02443 -0.00027 -0.01018 -0.03176 -0.04127 -0.06569 D33 0.00536 0.00040 0.02022 0.04724 0.06968 0.07504 D34 3.08789 0.00031 0.00756 0.03259 0.04194 3.12982 D35 3.10846 0.00023 -0.01052 -0.01267 -0.02171 3.08675 D36 -0.06353 0.00078 0.01388 0.01428 0.02992 -0.03361 D37 0.02945 -0.00029 0.00071 0.00184 0.00365 0.03310 D38 3.14064 0.00025 0.02510 0.02880 0.05528 -3.08726 D39 -0.02403 0.00010 0.00468 0.02579 0.02940 0.00537 D40 3.13073 0.00054 -0.00124 0.00073 0.00215 3.13288 D41 -3.13167 -0.00073 -0.02277 -0.00430 -0.02748 3.12404 D42 0.02309 -0.00028 -0.02869 -0.02936 -0.05473 -0.03163 D43 2.76877 -0.00017 0.00436 -0.00841 -0.00379 2.76497 D44 -0.38219 0.00034 0.00149 -0.01992 -0.01800 -0.40020 D45 -0.38797 -0.00029 0.01180 0.01788 0.02927 -0.35871 D46 2.74425 0.00022 0.00894 0.00638 0.01506 2.75931 D47 3.13410 -0.00032 -0.01574 -0.01558 -0.03019 3.10391 D48 -0.02451 -0.00051 -0.03069 -0.02511 -0.05420 -0.07871 D49 0.00116 -0.00059 -0.01252 -0.00616 -0.01940 -0.01825 D50 3.12573 -0.00078 -0.02747 -0.01568 -0.04341 3.08232 D51 -3.13683 0.00029 0.01933 0.02560 0.04616 -3.09067 D52 0.00935 0.00051 0.01290 0.01478 0.02872 0.03808 D53 -0.00411 0.00064 0.01610 0.01376 0.02985 0.02574 D54 -3.14111 0.00085 0.00967 0.00295 0.01242 -3.12869 D55 0.00026 0.00014 0.00208 -0.00247 0.00008 0.00035 D56 3.11739 0.00026 0.01479 0.01660 0.03032 -3.13547 D57 -3.12588 0.00048 0.01764 0.00681 0.02589 -3.09999 D58 -0.00875 0.00060 0.03035 0.02587 0.05612 0.04738 D59 0.00129 0.00031 0.00469 0.00360 0.00847 0.00976 D60 3.13734 0.00001 0.00040 0.00248 0.00309 3.14043 D61 -3.11583 0.00001 -0.00802 -0.01396 -0.02217 -3.13800 D62 0.02022 -0.00029 -0.01231 -0.01508 -0.02755 -0.00733 D63 0.09394 0.00069 -0.08826 -0.08392 -0.17209 -0.07815 D64 3.06825 -0.00088 0.06683 0.05569 0.12170 -3.09323 D65 -3.07222 0.00077 -0.07565 -0.06640 -0.14123 3.06973 D66 -0.09791 -0.00080 0.07944 0.07320 0.15256 0.05465 D67 -0.00442 -0.00026 -0.00083 0.00405 0.00322 -0.00120 D68 3.14102 -0.00043 -0.00459 -0.00231 -0.00666 3.13436 D69 -3.14065 0.00008 0.00370 0.00506 0.00867 -3.13198 D70 0.00479 -0.00009 -0.00006 -0.00130 -0.00121 0.00357 D71 0.00610 -0.00030 -0.01001 -0.01353 -0.02318 -0.01707 D72 -3.14008 -0.00051 -0.00360 -0.00274 -0.00578 3.13732 D73 -3.13943 -0.00009 -0.00615 -0.00706 -0.01312 3.13063 D74 -0.00243 -0.00031 0.00026 0.00373 0.00427 0.00184 Item Value Threshold Converged? Maximum Force 0.197547 0.000450 NO RMS Force 0.021971 0.000300 NO Maximum Displacement 1.663552 0.001800 NO RMS Displacement 0.415871 0.001200 NO Predicted change in Energy=-9.489439D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 6.476680 -5.238947 2.076468 2 6 0 6.612476 -5.042448 3.589189 3 8 0 5.886166 -6.477475 1.737778 4 8 0 3.273490 -1.355431 -0.185579 5 6 0 3.865000 -2.344059 0.362242 6 7 0 5.223270 -2.276037 0.427702 7 6 0 6.144072 -3.128212 0.968867 8 8 0 7.273088 -2.895616 0.950111 9 7 0 5.600432 -4.272164 1.455141 10 6 0 4.223929 -4.484598 1.460505 11 6 0 3.311592 -3.621877 0.965272 12 1 0 7.423524 -5.131891 1.585395 13 1 0 7.039793 -4.076312 3.805462 14 1 0 7.265733 -5.799008 3.998691 15 1 0 5.646681 -1.452430 0.049359 16 1 0 3.935249 -5.412364 1.924081 17 6 0 1.939961 -4.205683 1.141747 18 1 0 5.646109 -5.121892 4.065815 19 1 0 6.441274 -7.185340 2.049808 20 6 0 2.046049 -5.538762 1.304106 21 6 0 0.935979 -6.400474 1.541717 22 6 0 -0.230429 -5.838386 1.599097 23 6 0 -0.389768 -4.459731 1.424557 24 6 0 0.642964 -3.636118 1.190030 25 1 0 3.031439 -5.981883 1.211192 26 1 0 -1.103391 -6.439718 1.774856 27 1 0 -1.387399 -4.054264 1.477184 28 1 0 0.493864 -2.603503 1.058822 29 7 0 1.169615 -7.759515 1.700677 30 1 0 2.059441 -8.123400 1.587266 31 1 0 0.429118 -8.373462 1.823443 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531462 0.000000 3 O 1.413283 2.452458 0.000000 4 O 5.518966 6.244341 6.063061 0.000000 5 C 4.259088 5.024253 4.802327 1.275686 0.000000 6 N 3.615011 4.424695 4.450597 2.241712 1.361547 7 C 2.406785 3.278687 3.446056 3.565914 2.485370 8 O 2.719218 3.465549 3.920929 4.433819 3.502124 9 N 1.445175 2.484298 2.241635 4.076021 2.814914 10 C 2.454250 3.247715 2.609879 3.661231 2.432472 11 C 3.723903 4.449584 3.921688 2.542181 1.517473 12 H 1.071974 2.163559 2.048729 5.883943 4.683077 13 H 2.158295 1.078329 3.372204 6.125083 4.993574 14 H 2.152025 1.080194 2.734091 7.293250 6.060151 15 H 4.374447 5.133360 5.306523 2.386764 2.016751 16 H 2.551895 3.174424 2.230526 4.620313 3.443657 17 C 4.745858 5.340651 4.592257 3.415264 2.789095 18 H 2.158946 1.080439 2.704623 6.155477 4.960359 19 H 1.946898 2.644048 0.952145 7.001403 5.737863 20 C 4.507430 5.130321 3.976902 4.607172 3.794973 21 C 5.686341 6.185386 4.954667 5.822368 5.140509 22 C 6.750743 7.170728 6.151455 5.963170 5.523828 23 C 6.941202 7.352321 6.599754 5.064452 4.869048 24 C 6.114497 6.585499 5.988698 3.743461 3.568776 25 H 3.629097 4.400140 2.944888 4.838762 3.827441 26 H 7.680514 8.048526 6.989757 6.989303 6.592026 27 H 7.975359 8.332771 7.671023 5.636697 5.635209 28 H 6.616287 7.056106 6.674246 3.291282 3.452114 29 N 5.887225 6.369746 4.887827 6.999752 6.195456 30 H 5.298244 5.850649 4.168398 7.100865 6.177500 31 H 6.816319 7.242060 5.777670 7.834499 7.091833 6 7 8 9 10 6 N 0.000000 7 C 1.366360 0.000000 8 O 2.204210 1.152879 0.000000 9 N 2.276489 1.356699 2.224346 0.000000 10 C 2.634978 2.401758 3.476023 1.392809 0.000000 11 C 2.398912 2.875180 4.027547 2.429327 1.349778 12 H 3.786459 2.455979 2.329622 2.019843 3.266802 13 H 4.236745 3.122096 3.098629 2.762993 3.687087 14 H 5.416174 4.191791 4.209938 3.402077 4.174043 15 H 1.000374 1.975130 2.353580 3.151073 3.634501 16 H 3.706035 3.317934 4.292296 2.071906 1.076563 17 C 3.874728 4.343430 5.495020 3.674464 2.322910 18 H 4.638270 3.716694 4.160646 2.745860 3.035849 19 H 5.311875 4.209163 4.505883 3.089861 3.543713 20 C 4.637693 4.766228 5.868004 3.776337 2.424641 21 C 6.052510 6.177386 7.265878 5.127799 3.806284 22 C 6.618560 6.955322 8.086028 6.039265 4.657602 23 C 6.104788 6.683687 7.835236 5.993214 4.613904 24 C 4.838405 5.528930 6.675661 5.005129 3.690038 25 H 4.376217 4.229733 5.252122 3.095541 1.930298 26 H 7.692705 8.008833 9.132703 7.052783 5.683454 27 H 6.925637 7.605196 8.753530 6.991261 5.627829 28 H 4.782555 5.675233 6.786385 5.386885 4.196814 29 N 6.936938 6.835915 7.840487 5.643938 4.484595 30 H 6.748782 6.482170 7.410655 5.233363 4.235794 31 H 7.881026 7.804079 8.809621 6.610505 5.445693 11 12 13 14 15 11 C 0.000000 12 H 4.424102 0.000000 13 H 4.708787 2.488010 0.000000 14 H 5.438452 2.508773 1.748161 0.000000 15 H 3.316329 4.365205 4.788928 6.091904 0.000000 16 H 2.124643 3.515884 3.868181 3.942794 4.703686 17 C 1.501115 5.578903 5.755033 6.250173 4.744838 18 H 4.160935 3.051522 1.761640 1.756751 5.440301 19 H 4.865120 2.323177 3.620305 2.529782 6.123678 20 C 2.321822 5.400177 5.773476 5.879934 5.589012 21 C 3.700869 6.610557 6.912512 6.816471 6.992924 22 C 4.226176 7.686503 7.799301 7.870963 7.495247 23 C 3.822697 7.843801 7.811152 8.186973 6.882859 24 C 2.678114 6.954829 6.924859 7.511840 5.577348 25 H 2.389266 4.489201 5.140850 5.072754 5.357732 26 H 5.299786 8.628708 8.718973 8.683213 8.568188 27 H 4.746528 8.877238 8.742936 9.180350 7.634559 28 H 2.997571 7.395283 7.249992 8.044395 5.375455 29 N 4.716878 6.784474 7.242589 6.803463 7.908874 30 H 4.713647 6.141866 6.789935 6.190577 7.728861 31 H 5.623404 7.712728 8.129878 7.622258 8.847091 16 17 18 19 20 16 H 0.000000 17 C 2.459533 0.000000 18 H 2.756527 4.808861 0.000000 19 H 3.072363 5.474007 2.992388 0.000000 20 C 1.992341 1.347113 4.556451 4.752399 0.000000 21 C 3.180910 2.446439 5.494649 5.584124 1.425224 22 C 4.199999 2.754175 6.413405 6.821221 2.314983 23 C 4.456771 2.360542 6.621670 7.381262 2.666837 24 C 3.812220 1.417369 5.958953 6.852488 2.366794 25 H 1.284303 2.085913 3.965470 3.711948 1.084428 26 H 5.144475 3.828019 7.248511 7.586404 3.309425 27 H 5.511328 3.347651 7.570408 8.451015 3.744630 28 H 4.525649 2.159873 6.475332 7.572778 3.329442 29 N 3.634248 3.679070 5.708759 5.314316 2.420154 30 H 3.313882 3.944777 5.293056 4.504926 2.600137 31 H 4.590336 4.485280 6.543541 6.132609 3.304497 21 22 23 24 25 21 C 0.000000 22 C 1.296049 0.000000 23 C 2.353257 1.398765 0.000000 24 C 2.802000 2.404191 1.341595 0.000000 25 H 2.162272 3.287986 3.750618 3.347816 0.000000 26 H 2.053028 1.074501 2.133616 3.354392 4.198113 27 H 3.302567 2.129914 1.078165 2.092767 4.828312 28 H 3.853004 3.358715 2.088097 1.051542 4.227997 29 N 1.388108 2.379323 3.660122 4.188140 2.620298 30 H 2.057356 3.234955 4.409940 4.722276 2.381660 31 H 2.056443 2.629058 4.018330 4.784283 3.587001 26 27 28 29 30 26 H 0.000000 27 H 2.420674 0.000000 28 H 4.216689 2.412235 0.000000 29 N 2.629434 4.507455 5.239568 0.000000 30 H 3.587963 5.333919 5.761904 0.968021 0.000000 31 H 2.467856 4.698415 5.820761 0.969710 1.666212 31 31 H 0.000000 Stoichiometry C12H13N3O3 Framework group C1[X(C12H13N3O3)] Deg. of freedom 87 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 -2.465275 1.725021 0.016072 2 6 0 -2.670139 2.176575 1.465039 3 8 0 -1.530015 2.525542 -0.678064 4 8 0 -0.534121 -3.438864 -0.236744 5 6 0 -0.811602 -2.195503 -0.170166 6 7 0 -2.129492 -1.864147 -0.254900 7 6 0 -2.761831 -0.654907 -0.185443 8 8 0 -3.908722 -0.563044 -0.258454 9 7 0 -1.908602 0.395636 -0.090613 10 6 0 -0.531229 0.214144 0.008476 11 6 0 0.089384 -0.984250 -0.015842 12 1 0 -3.395686 1.694803 -0.515483 13 1 0 -3.367350 1.524506 1.966531 14 1 0 -3.073919 3.178322 1.481910 15 1 0 -2.774036 -2.622862 -0.353201 16 1 0 0.014631 1.134057 0.130073 17 6 0 1.570429 -0.770697 0.103526 18 1 0 -1.729121 2.171590 1.995896 19 1 0 -1.853442 3.420054 -0.720770 20 6 0 1.863001 0.495552 -0.251058 21 6 0 3.176095 1.048181 -0.210455 22 6 0 4.122383 0.261080 0.195445 23 6 0 3.867266 -1.064404 0.562259 24 6 0 2.639294 -1.603095 0.520150 25 1 0 1.054646 1.115263 -0.623220 26 1 0 5.132473 0.624109 0.245255 27 1 0 4.698934 -1.669898 0.884972 28 1 0 2.476628 -2.604084 0.798180 29 7 0 3.354619 2.370337 -0.593702 30 1 0 2.614225 2.886525 -0.943603 31 1 0 4.242558 2.759557 -0.613946 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6369484 0.3022371 0.2163525 Standard basis: 6-31G(d) (6D, 7F) There are 296 symmetry adapted cartesian basis functions of A symmetry. There are 296 symmetry adapted basis functions of A symmetry. 296 basis functions, 556 primitive gaussians, 296 cartesian basis functions 65 alpha electrons 65 beta electrons nuclear repulsion energy 1312.6438090747 Hartrees. NAtoms= 31 NActive= 31 NUniq= 31 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= 296 RedAO= T EigKep= 3.15D-04 NBF= 296 NBsUse= 296 1.00D-06 EigRej= -1.00D+00 NBFU= 296 Lowest energy guess from the checkpoint file: "gau.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999365 0.011658 -0.011600 0.031607 Ang= 4.08 deg. B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999672 0.009294 -0.008348 0.022340 Ang= 2.93 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) = -849.871790315 A.U. after 16 cycles NFock= 16 Conv=0.59D-08 -V/T= 2.0008 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 -0.007747978 -0.010967563 -0.001370849 2 6 -0.002634922 -0.003378330 -0.010970403 3 8 0.012519483 -0.002739413 0.009714511 4 8 0.037132066 -0.095100510 0.052099047 5 6 -0.065944360 0.062193040 -0.036979145 6 7 0.009161355 0.010348817 -0.001389045 7 6 -0.082462736 -0.017810882 -0.011441714 8 8 0.094822058 0.019922435 0.003988817 9 7 -0.023507663 -0.004695867 0.008310831 10 6 0.049880703 0.037387806 0.011926056 11 6 0.015901682 0.010846073 0.002452169 12 1 0.005614004 -0.000906723 0.000641197 13 1 0.001267861 0.003339835 -0.000060946 14 1 0.002323567 -0.002797664 0.002253835 15 1 -0.006539150 0.000876789 -0.001163614 16 1 0.032163243 0.034013480 0.008181278 17 6 -0.000932379 0.015046204 -0.011703059 18 1 -0.002252954 -0.000160838 0.001630678 19 1 -0.003182507 0.002842948 -0.001700316 20 6 -0.025112272 -0.062642379 -0.007635936 21 6 0.101183521 -0.028652290 -0.006476471 22 6 -0.094626519 0.027831751 0.007540718 23 6 -0.025865256 -0.009757967 0.003386321 24 6 0.036143824 0.007243874 -0.002663742 25 1 -0.049586828 -0.019115484 -0.015516699 26 1 -0.004112743 0.000017911 0.000219969 27 1 0.001570958 -0.000419036 -0.000142947 28 1 -0.000367835 0.018168034 -0.002804865 29 7 -0.009511557 0.035810190 0.002420045 30 1 0.022601647 -0.010364547 -0.004533269 31 1 -0.017898313 -0.016379693 0.001787548 ------------------------------------------------------------------- Cartesian Forces: Max 0.101183521 RMS 0.029626336 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.184235226 RMS 0.033746856 Search for a local minimum. Step number 34 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Iteration 1 RMS(Cart)= 0.36440173 RMS(Int)= 0.02162757 Iteration 2 RMS(Cart)= 0.06438674 RMS(Int)= 0.00093241 Iteration 3 RMS(Cart)= 0.00209265 RMS(Int)= 0.00000087 Iteration 4 RMS(Cart)= 0.00000164 RMS(Int)= 0.00000000 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Update second derivatives using D2CorX and points 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 6 34 33 32 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 -1 1 1 0 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.97659. Iteration 1 RMS(Cart)= 0.10139750 RMS(Int)= 0.01278864 Iteration 2 RMS(Cart)= 0.01280860 RMS(Int)= 0.00193047 Iteration 3 RMS(Cart)= 0.00011287 RMS(Int)= 0.00192884 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00192884 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83239 0.01433 0.04066 0.00000 0.10231 2.93470 R2 2.59075 0.02278 0.04881 0.00000 0.12878 2.71953 R3 2.80105 -0.00730 -0.03627 0.00000 -0.10633 2.69472 R4 2.02870 0.00225 0.00775 0.00000 0.00479 2.03348 R5 2.04679 0.00021 -0.00002 0.00000 -0.00907 2.03772 R6 2.05672 -0.00140 -0.00376 0.00000 -0.01921 2.03751 R7 2.04673 0.00123 0.00282 0.00000 -0.00217 2.04456 R8 1.82693 -0.02123 -0.03567 0.00000 -0.06331 1.76362 R9 2.59014 -0.19755 -0.33431 0.00000 -0.51375 2.07639 R10 2.79395 -0.07209 -0.16591 0.00000 -0.38734 2.40661 R11 2.88815 -0.05389 -0.10092 0.00000 -0.12073 2.76743 R12 2.57865 -0.01489 -0.00297 0.00000 -0.00066 2.57799 R13 1.88745 0.00006 -0.00076 0.00000 0.00222 1.88967 R14 2.41291 -0.10993 -0.15208 0.00000 -0.38636 2.02655 R15 2.57929 0.00095 0.01062 0.00000 -0.00557 2.57372 R16 2.58372 -0.00534 0.01495 0.00000 0.06360 2.64732 R17 2.57073 -0.02324 -0.03749 0.00000 -0.05644 2.51429 R18 2.02502 -0.00059 -0.00829 0.00000 0.00110 2.02612 R19 2.93525 -0.04932 -0.10877 0.00000 -0.20732 2.72793 R20 2.72862 -0.02942 -0.08903 0.00000 -0.27280 2.45582 R21 2.66615 -0.04047 -0.03489 0.00000 -0.02221 2.64395 R22 2.58254 0.00801 0.04425 0.00000 0.15372 2.73626 R23 2.03160 0.00160 -0.00003 0.00000 0.01765 2.04925 R24 2.79916 -0.04958 -0.15883 0.00000 -0.50920 2.28996 R25 2.59285 -0.00053 0.00510 0.00000 0.03540 2.62825 R26 2.52857 0.02908 0.07390 0.00000 0.18943 2.71800 R27 2.04443 -0.00559 -0.01037 0.00000 -0.02428 2.02015 R28 2.69301 -0.02256 -0.07096 0.00000 -0.22743 2.46558 R29 2.04196 -0.00303 -0.00858 0.00000 -0.01310 2.02886 R30 1.99138 0.01556 0.02651 0.00000 0.02226 2.01364 R31 1.90392 -0.01528 -0.03024 0.00000 -0.10487 1.79905 R32 1.90286 -0.01528 -0.02917 0.00000 -0.09955 1.80331 A1 1.94050 0.00601 0.01252 0.00000 0.03967 1.98017 A2 1.93731 0.00158 0.01149 0.00000 0.04865 1.98596 A3 1.94206 -0.00296 -0.01686 0.00000 -0.01865 1.92341 A4 1.87644 -0.00743 -0.02555 0.00000 -0.09925 1.77719 A5 1.92477 0.00181 0.00887 0.00000 0.00909 1.93386 A6 1.83916 0.00052 0.00928 0.00000 0.01628 1.85544 A7 1.91764 0.00285 0.00585 0.00000 0.01471 1.93235 A8 1.92948 -0.00134 -0.00609 0.00000 -0.01981 1.90967 A9 1.94224 -0.00169 -0.01079 0.00000 -0.02792 1.91432 A10 1.88384 -0.00066 0.00203 0.00000 0.00615 1.88999 A11 1.90421 -0.00027 0.00258 0.00000 0.00747 1.91168 A12 1.88512 0.00111 0.00684 0.00000 0.02037 1.90549 A13 1.91001 0.00060 -0.00040 0.00000 -0.00397 1.90604 A14 2.00031 0.00448 0.06489 0.00000 0.09579 2.09610 A15 2.31768 -0.01799 -0.09037 0.00000 -0.12440 2.19328 A16 1.96518 0.01351 0.02546 0.00000 0.02858 1.99376 A17 2.27590 -0.00872 -0.02333 0.00000 -0.00876 2.26714 A18 2.00957 -0.00059 0.00636 0.00000 0.02958 2.03915 A19 1.99739 0.00931 0.01683 0.00000 -0.02144 1.97596 A20 2.17099 -0.01116 -0.02905 0.00000 -0.07281 2.09817 A21 1.96287 0.00984 0.02396 0.00000 0.03891 2.00178 A22 2.14893 0.00134 0.00542 0.00000 0.03205 2.18098 A23 2.02435 0.01483 0.03256 0.00000 0.07407 2.09842 A24 2.12860 -0.00439 -0.02074 0.00000 -0.05988 2.06871 A25 2.12867 -0.01044 -0.01251 0.00000 -0.01682 2.11185 A26 2.27537 -0.02471 -0.08521 0.00000 -0.18324 2.09213 A27 1.88467 0.02301 0.08714 0.00000 0.18151 2.06618 A28 2.12275 0.00171 -0.00157 0.00000 0.00116 2.12391 A29 1.95791 0.02051 0.07138 0.00000 0.13889 2.09680 A30 2.20550 -0.02383 -0.07238 0.00000 0.07780 2.28330 A31 2.11968 0.00331 0.00107 0.00000 -0.21684 1.90284 A32 2.11528 -0.00705 -0.02508 0.00000 -0.23615 1.87914 A33 2.15449 -0.01682 -0.03164 0.00000 0.13790 2.29239 A34 2.01338 0.02387 0.05669 0.00000 0.09800 2.11138 A35 2.15177 -0.00786 -0.02603 0.00000 -0.01826 2.13351 A36 2.15467 -0.00707 -0.04842 0.00000 -0.14702 2.00765 A37 1.97664 0.01492 0.07413 0.00000 0.16404 2.14068 A38 2.08976 -0.00619 -0.01515 0.00000 -0.07346 2.01630 A39 2.09624 0.00921 0.00746 0.00000 -0.01666 2.07958 A40 2.09693 -0.00301 0.00789 0.00000 0.09023 2.18715 A41 2.04145 0.00700 0.04152 0.00000 0.12314 2.16459 A42 2.14791 -0.01062 -0.05230 0.00000 -0.11087 2.03703 A43 2.09381 0.00362 0.01074 0.00000 -0.01235 2.08146 A44 2.15706 -0.00676 -0.02882 0.00000 -0.04356 2.11351 A45 2.03957 0.01001 0.03871 0.00000 0.05817 2.09775 A46 2.08655 -0.00325 -0.00989 0.00000 -0.01465 2.07189 A47 2.11293 -0.01005 -0.02828 0.00000 -0.08657 2.02636 A48 2.08561 0.00510 0.02052 0.00000 0.05178 2.13740 A49 2.08463 0.00495 0.00777 0.00000 0.03463 2.11926 A50 2.12402 -0.00146 -0.00668 0.00000 -0.03809 2.08592 A51 2.12780 -0.00233 -0.01558 0.00000 -0.05484 2.07295 A52 2.02015 0.00353 0.03319 0.00000 0.06998 2.09013 D1 -3.13578 0.00287 0.00853 0.00000 0.03120 -3.10458 D2 1.07000 0.00273 0.00615 0.00000 0.02685 1.09685 D3 -1.02484 0.00334 0.00859 0.00000 0.03193 -0.99291 D4 -1.04781 -0.00146 -0.00774 0.00000 -0.03552 -1.08333 D5 3.15797 -0.00161 -0.01012 0.00000 -0.03987 3.11810 D6 1.06313 -0.00099 -0.00768 0.00000 -0.03478 1.02834 D7 0.99449 -0.00167 0.00032 0.00000 0.00416 0.99865 D8 -1.08292 -0.00182 -0.00206 0.00000 -0.00019 -1.08311 D9 3.10542 -0.00120 0.00038 0.00000 0.00490 3.11032 D10 -1.07863 -0.00037 0.00210 0.00000 -0.00383 -1.08246 D11 3.08071 -0.00116 -0.00291 0.00000 -0.02127 3.05944 D12 1.08415 0.00136 -0.00429 0.00000 0.00772 1.09186 D13 1.61216 -0.00265 -0.01360 0.00000 -0.02531 1.58685 D14 -1.47038 -0.00233 -0.00129 0.00000 0.01301 -1.45737 D15 -2.54520 0.00091 -0.00789 0.00000 -0.01382 -2.55901 D16 0.65546 0.00122 0.00442 0.00000 0.02450 0.67996 D17 -0.49219 -0.00028 -0.00532 0.00000 -0.04120 -0.53338 D18 2.70847 0.00004 0.00699 0.00000 -0.00288 2.70559 D19 3.12394 -0.00030 -0.00314 0.00000 -0.01928 3.10466 D20 0.01125 -0.00039 0.00241 0.00000 0.00194 0.01319 D21 -0.02060 -0.00001 -0.00703 0.00000 -0.02512 -0.04572 D22 -3.13329 -0.00011 -0.00148 0.00000 -0.00389 -3.13719 D23 3.15483 0.00075 -0.00477 0.00000 -0.02902 3.12581 D24 -0.00072 0.00055 0.00187 0.00000 0.01140 0.01069 D25 0.01689 0.00033 -0.00083 0.00000 -0.02332 -0.00642 D26 -3.13865 0.00013 0.00581 0.00000 0.01711 -3.12155 D27 -3.08834 -0.00067 -0.00521 0.00000 -0.03494 -3.12329 D28 0.02353 0.00017 0.01304 0.00000 0.06329 0.08682 D29 0.02451 -0.00071 -0.01090 0.00000 -0.05487 -0.03036 D30 -3.14679 0.00013 0.00735 0.00000 0.04336 -3.10344 D31 -3.10696 -0.00018 0.00249 0.00000 -0.00985 -3.11681 D32 -0.02443 -0.00027 -0.01018 0.00000 -0.05061 -0.07503 D33 0.00536 0.00040 0.02022 0.00000 0.09168 0.09703 D34 3.08789 0.00031 0.00756 0.00000 0.05092 3.13881 D35 3.10846 0.00023 -0.01052 0.00000 -0.03111 3.07735 D36 -0.06353 0.00078 0.01388 0.00000 0.04579 -0.01774 D37 0.02945 -0.00029 0.00071 0.00000 0.00447 0.03392 D38 -3.14254 0.00025 0.02510 0.00000 0.08136 -3.06118 D39 -0.02403 0.00010 0.00468 0.00000 0.03385 0.00981 D40 3.13073 0.00054 -0.00124 0.00000 -0.00051 3.13022 D41 3.15151 -0.00073 -0.02277 0.00000 -0.04819 3.10333 D42 0.02309 -0.00028 -0.02869 0.00000 -0.08255 -0.05945 D43 2.76877 -0.00017 0.00436 0.00000 0.00080 2.76957 D44 -0.38219 0.00034 0.00149 0.00000 -0.01561 -0.39780 D45 -0.38797 -0.00029 0.01180 0.00000 0.04016 -0.34781 D46 2.74425 0.00022 0.00894 0.00000 0.02375 2.76800 D47 3.13410 -0.00032 -0.01574 0.00000 -0.04633 3.08776 D48 -0.02451 -0.00051 -0.03069 0.00000 -0.08374 -0.10826 D49 0.00116 -0.00059 -0.01252 0.00000 -0.03241 -0.03125 D50 3.12573 -0.00078 -0.02747 0.00000 -0.06982 3.05591 D51 -3.13683 0.00029 0.01933 0.00000 0.06614 -3.07069 D52 0.00935 0.00051 0.01290 0.00000 0.04217 0.05152 D53 -0.00411 0.00064 0.01610 0.00000 0.04636 0.04225 D54 -3.14111 0.00085 0.00967 0.00000 0.02239 -3.11872 D55 0.00026 0.00014 0.00208 0.00000 0.00184 0.00210 D56 -3.16579 0.00026 0.01479 0.00000 0.04400 -3.12179 D57 -3.12588 0.00048 0.01764 0.00000 0.04497 -3.08091 D58 -0.00875 0.00060 0.03035 0.00000 0.08713 0.07838 D59 0.00129 0.00031 0.00469 0.00000 0.01324 0.01453 D60 3.13734 0.00001 0.00040 0.00000 0.00380 3.14114 D61 -3.11583 0.00001 -0.00802 0.00000 -0.03017 3.13718 D62 0.02022 -0.00029 -0.01231 0.00000 -0.03961 -0.01939 D63 0.09394 0.00069 -0.08826 0.00000 -0.25910 -0.16516 D64 -3.21494 -0.00088 0.06683 0.00000 0.18661 -3.02832 D65 3.21097 0.00077 -0.07565 0.00000 -0.21496 2.99601 D66 -0.09791 -0.00080 0.07944 0.00000 0.23075 0.13284 D67 -0.00442 -0.00026 -0.00083 0.00000 0.00265 -0.00177 D68 3.14102 -0.00043 -0.00459 0.00000 -0.01097 3.13005 D69 -3.14065 0.00008 0.00370 0.00000 0.01263 -3.12802 D70 0.00479 -0.00009 -0.00006 0.00000 -0.00100 0.00379 D71 0.00610 -0.00030 -0.01001 0.00000 -0.03255 -0.02644 D72 3.14310 -0.00051 -0.00360 0.00000 -0.00879 3.13431 D73 3.14375 -0.00009 -0.00615 0.00000 -0.01896 3.12479 D74 -0.00243 -0.00031 0.00026 0.00000 0.00479 0.00235 Item Value Threshold Converged? Maximum Force 0.184235 0.000450 NO RMS Force 0.033747 0.000300 NO Maximum Displacement 0.603124 0.001800 NO RMS Displacement 0.104728 0.001200 NO Predicted change in Energy=-1.741638D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 6.477701 -5.222110 2.075366 2 6 0 6.635283 -5.023356 3.607489 3 8 0 5.890819 -6.486926 1.719195 4 8 0 3.176777 -1.674591 -0.033950 5 6 0 3.810756 -2.453110 0.412465 6 7 0 5.076026 -2.310369 0.436422 7 6 0 6.037967 -3.119240 0.966963 8 8 0 7.070977 -2.836332 0.913089 9 7 0 5.577138 -4.299972 1.465386 10 6 0 4.205488 -4.582775 1.498827 11 6 0 3.335898 -3.706156 1.003251 12 1 0 7.425641 -5.088739 1.583883 13 1 0 7.043681 -4.049535 3.825777 14 1 0 7.309727 -5.768401 3.998071 15 1 0 5.442487 -1.465789 0.046120 16 1 0 3.883756 -5.491615 1.967934 17 6 0 2.000836 -4.236985 1.143558 18 1 0 5.672319 -5.128076 4.089478 19 1 0 6.446938 -7.176804 2.012089 20 6 0 2.102223 -5.523078 1.300236 21 6 0 0.948690 -6.365796 1.536432 22 6 0 -0.117889 -5.791953 1.575980 23 6 0 -0.276720 -4.374824 1.388277 24 6 0 0.752267 -3.605846 1.159859 25 1 0 3.104633 -5.921306 1.188246 26 1 0 -0.982582 -6.396249 1.748975 27 1 0 -1.253784 -3.931402 1.425566 28 1 0 0.639928 -2.556366 1.013517 29 7 0 1.133788 -7.732114 1.718813 30 1 0 1.989230 -8.115732 1.553306 31 1 0 0.366001 -8.295450 1.780379 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.552976 0.000000 3 O 1.439113 2.502382 0.000000 4 O 5.284904 6.036188 5.796388 0.000000 5 C 4.188698 4.979185 4.722909 1.098776 0.000000 6 N 3.623406 4.455025 4.444438 2.057331 1.273521 7 C 2.417434 3.309806 3.453811 3.357864 2.389909 8 O 2.719338 3.497526 3.920384 4.172688 3.320621 9 N 1.425983 2.496309 2.223866 3.860359 2.763991 10 C 2.429835 3.247225 2.552390 3.444588 2.423111 11 C 3.649448 4.404884 3.843550 2.286562 1.464460 12 H 1.076073 2.173458 2.080604 5.685653 4.624516 13 H 2.181561 1.078317 3.421645 5.957416 4.964985 14 H 2.165063 1.078203 2.779002 7.077977 6.007538 15 H 4.393114 5.173238 5.311496 2.276720 1.942049 16 H 2.610120 3.237021 2.254067 4.367727 3.414283 17 C 4.677719 5.307299 4.530514 3.055361 2.644337 18 H 2.171204 1.081933 2.740886 5.929330 4.913378 19 H 1.955960 2.686655 0.933267 6.719716 5.641058 20 C 4.453786 5.110945 3.931665 4.212549 3.623800 21 C 5.671722 6.199094 4.946991 5.425668 4.976328 22 C 6.638969 7.093878 6.050461 5.513562 5.285442 23 C 6.841943 7.288434 6.527558 4.608755 4.620893 24 C 6.019224 6.527641 5.917617 3.321622 3.352872 25 H 3.557167 4.373161 2.892173 4.419679 3.623373 26 H 7.559163 7.960576 6.874063 6.540117 6.349070 27 H 7.865369 8.257755 7.593568 5.182012 5.372271 28 H 6.504868 6.982765 6.596904 2.882762 3.228944 29 N 5.914783 6.416456 4.917300 6.628693 6.061401 30 H 5.365814 5.947122 4.231185 6.739284 6.056794 31 H 6.847285 7.304028 5.813615 7.418088 6.918848 6 7 8 9 10 6 N 0.000000 7 C 1.364213 0.000000 8 O 2.117471 1.072404 0.000000 9 N 2.295300 1.361954 2.163061 0.000000 10 C 2.655254 2.404744 3.406491 1.400899 0.000000 11 C 2.301643 2.765314 3.836084 2.364178 1.330504 12 H 3.815325 2.486997 2.376781 2.013246 3.260770 13 H 4.287668 3.170131 3.155369 2.790146 3.708691 14 H 5.443597 4.221735 4.262762 3.401858 4.157912 15 H 0.999972 1.984048 2.298261 3.172545 3.654603 16 H 3.726576 3.357192 4.280375 2.130754 1.072177 17 C 3.697118 4.192728 5.265100 3.591305 2.259707 18 H 4.651866 3.730847 4.159060 2.753302 3.026618 19 H 5.295689 4.209914 4.520721 3.054766 3.466486 20 C 4.462194 4.623806 5.661890 3.687586 2.312429 21 C 5.889942 6.063428 7.094228 5.069044 3.713127 22 C 6.355845 6.738610 7.800956 5.888257 4.489950 23 C 5.815487 6.452074 7.522062 5.854844 4.488390 24 C 4.571270 5.311555 6.370176 4.884110 3.604722 25 H 4.182164 4.062633 5.032361 2.969648 1.760684 26 H 7.424549 7.787068 8.844858 6.892366 5.501575 27 H 6.608528 7.351160 8.412102 6.840974 5.498482 28 H 4.480236 5.427506 6.437924 5.255510 4.129779 29 N 6.825034 6.774574 7.737447 5.620247 4.404778 30 H 6.669181 6.457631 7.355684 5.238400 4.170917 31 H 7.733806 7.721787 8.689699 6.574116 5.348353 11 12 13 14 15 11 C 0.000000 12 H 4.355992 0.000000 13 H 4.672496 2.500385 0.000000 14 H 5.386382 2.510713 1.747846 0.000000 15 H 3.220724 4.407197 4.850296 6.133267 0.000000 16 H 2.102052 3.585353 3.939075 3.991910 4.725494 17 C 1.443557 5.508891 5.714869 6.219147 4.552896 18 H 4.123774 3.058380 1.764490 1.760533 5.460212 19 H 4.768828 2.345471 3.664067 2.583047 6.122879 20 C 2.216159 5.348634 5.741750 5.869973 5.402940 21 C 3.613410 6.601820 6.910506 6.846849 6.813612 22 C 4.075195 7.576240 7.706212 7.812590 7.209296 23 C 3.694099 7.737848 7.722402 8.142926 6.555394 24 C 2.590316 6.849284 6.847326 7.465411 5.274317 25 H 2.234859 4.418235 5.096685 5.059773 5.159617 26 H 5.142176 8.510878 8.616326 8.614813 8.275908 27 H 4.614572 8.757677 8.638455 9.128311 7.267886 28 H 2.930935 7.265269 7.151672 7.981913 5.018943 29 N 4.644314 6.825910 7.275131 6.869746 7.786502 30 H 4.643321 6.222393 6.873541 6.308290 7.643188 31 H 5.521398 7.756296 8.173302 7.714886 8.684620 16 17 18 19 20 16 H 0.000000 17 C 2.408127 0.000000 18 H 2.798583 4.790852 0.000000 19 H 3.067852 5.400435 3.018752 0.000000 20 C 1.902805 1.299562 4.547689 4.702987 0.000000 21 C 3.092733 2.406906 5.510233 5.578057 1.447965 22 C 4.031996 2.663439 6.347039 6.723463 2.253270 23 C 4.346583 2.294809 6.576848 7.310801 2.643030 24 C 3.743705 1.399117 5.925096 6.775494 2.349014 25 H 1.183038 2.014275 3.954664 3.664150 1.084414 26 H 4.954548 3.732255 7.167560 7.475042 3.237254 27 H 5.396549 3.281077 7.516605 8.377217 3.716440 28 H 4.477613 2.166440 6.434297 7.487787 3.319924 29 N 3.555871 3.646727 5.744504 5.350135 2.448043 30 H 3.262994 3.900346 5.378047 4.578561 2.607425 31 H 4.502362 4.421466 6.597060 6.187314 3.306214 21 22 23 24 25 21 C 0.000000 22 C 1.211796 0.000000 23 C 2.342551 1.438303 0.000000 24 C 2.792438 2.389433 1.304728 0.000000 25 H 2.228654 3.248341 3.723596 3.300877 0.000000 26 H 1.943170 1.069015 2.171291 3.338129 4.152748 27 H 3.284730 2.185070 1.073624 2.049593 4.797066 28 H 3.857528 3.370411 2.070622 1.065572 4.174701 29 N 1.390809 2.313292 3.656526 4.181396 2.728508 30 H 2.035997 3.136944 4.376775 4.692968 2.488553 31 H 2.030419 2.558012 3.992260 4.746223 3.672504 26 27 28 29 30 26 H 0.000000 27 H 2.500722 0.000000 28 H 4.232981 2.376269 0.000000 29 N 2.502891 4.497989 5.246876 0.000000 30 H 3.438978 5.295477 5.746175 0.952017 0.000000 31 H 2.329512 4.668459 5.796567 0.954272 1.648858 31 31 H 0.000000 Stoichiometry C12H13N3O3 Framework group C1[X(C12H13N3O3)] Deg. of freedom 87 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 -2.519752 1.647058 0.006395 2 6 0 -2.764607 2.101607 1.471034 3 8 0 -1.590563 2.484269 -0.705456 4 8 0 -0.306285 -3.146824 -0.216033 5 6 0 -0.704934 -2.123924 -0.170587 6 7 0 -1.959105 -1.922623 -0.262167 7 6 0 -2.665699 -0.757705 -0.193109 8 8 0 -3.734903 -0.769342 -0.275067 9 7 0 -1.902099 0.366424 -0.102745 10 6 0 -0.507717 0.284776 0.004732 11 6 0 0.090307 -0.903509 -0.019519 12 1 0 -3.454369 1.577829 -0.522406 13 1 0 -3.436976 1.424477 1.973211 14 1 0 -3.210154 3.083446 1.471874 15 1 0 -2.539796 -2.730472 -0.362777 16 1 0 0.046328 1.191334 0.148781 17 6 0 1.517137 -0.714583 0.091479 18 1 0 -1.823454 2.137960 2.003471 19 1 0 -1.935863 3.349644 -0.759146 20 6 0 1.779824 0.512803 -0.245244 21 6 0 3.118455 1.061257 -0.183057 22 6 0 3.977884 0.298559 0.201811 23 6 0 3.733977 -1.071562 0.565118 24 6 0 2.535434 -1.582947 0.499575 25 1 0 0.934030 1.075526 -0.624623 26 1 0 4.973674 0.683792 0.254657 27 1 0 4.544517 -1.696835 0.888732 28 1 0 2.349915 -2.599113 0.761172 29 7 0 3.322936 2.390848 -0.536223 30 1 0 2.615241 2.882929 -0.940403 31 1 0 4.216952 2.721141 -0.583919 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6693085 0.3172911 0.2277609 Standard basis: 6-31G(d) (6D, 7F) There are 296 symmetry adapted cartesian basis functions of A symmetry. There are 296 symmetry adapted basis functions of A symmetry. 296 basis functions, 556 primitive gaussians, 296 cartesian basis functions 65 alpha electrons 65 beta electrons nuclear repulsion energy 1344.5261433209 Hartrees. NAtoms= 31 NActive= 31 NUniq= 31 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= 296 RedAO= T EigKep= 2.74D-04 NBF= 296 NBsUse= 296 1.00D-06 EigRej= -1.00D+00 NBFU= 296 Lowest energy guess from the checkpoint file: "gau.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999716 0.010475 -0.008002 0.019851 Ang= 2.73 deg. B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999922 -0.001333 0.003583 -0.011857 Ang= -1.43 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) = -849.746126642 A.U. after 16 cycles NFock= 16 Conv=0.52D-08 -V/T= 1.9975 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 -0.004692225 -0.018405530 0.002295528 2 6 -0.007895415 -0.008993804 -0.021351814 3 8 0.011423936 0.024917055 0.009658965 4 8 -0.177785085 0.191595578 -0.110224797 5 6 0.027117705 -0.179325450 0.092417658 6 7 0.112581080 0.016556696 0.004047814 7 6 -0.292676943 -0.085751229 0.000675428 8 8 0.348479157 0.088601471 -0.006210389 9 7 -0.035482808 -0.012000186 0.012248494 10 6 0.076633308 0.060870844 0.018426902 11 6 0.019053145 -0.010171839 0.014913842 12 1 0.003975254 -0.004235738 0.000783948 13 1 0.000963821 0.003633541 -0.001554204 14 1 0.002975403 -0.003658009 0.003512296 15 1 -0.001765697 -0.001197094 0.000195360 16 1 0.051551142 0.035712485 0.020306128 17 6 0.001615205 0.043101522 -0.016625058 18 1 -0.000718159 0.000048648 0.001962723 19 1 0.010355152 -0.014138578 0.005649961 20 6 -0.046186385 -0.117695638 -0.010698632 21 6 0.233245284 -0.089119394 -0.011585254 22 6 -0.228775389 0.109042853 0.010222169 23 6 -0.049421207 -0.041680567 0.010185452 24 6 0.031588103 0.039087951 -0.005332381 25 1 -0.070858709 -0.035526395 -0.024469709 26 1 -0.014588062 0.003078418 0.000845284 27 1 -0.004137332 -0.004754291 0.001034150 28 1 0.003152596 0.006392634 -0.001368795 29 7 -0.005574676 0.055169080 0.010319558 30 1 0.038598651 -0.021720728 -0.010612356 31 1 -0.032750852 -0.029434307 0.000331730 ------------------------------------------------------------------- Cartesian Forces: Max 0.348479157 RMS 0.076357461 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.359363944 RMS 0.061551264 Search for a local minimum. Step number 35 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 6 34 33 35 32 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 -1 1 1 0 1 1 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.06822155 RMS(Int)= 0.00050639 Iteration 2 RMS(Cart)= 0.00131618 RMS(Int)= 0.00000868 Iteration 3 RMS(Cart)= 0.00000091 RMS(Int)= 0.00000868 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93470 -0.01882 0.00000 -0.00262 -0.00262 2.93208 R2 2.71953 -0.02214 0.00000 -0.00308 -0.00308 2.71645 R3 2.69472 0.02423 0.00000 0.00337 0.00337 2.69809 R4 2.03348 0.00262 0.00000 0.00036 0.00036 2.03385 R5 2.03772 0.00333 0.00000 0.00046 0.00046 2.03819 R6 2.03751 0.00566 0.00000 0.00079 0.00079 2.03830 R7 2.04456 0.00151 0.00000 0.00021 0.00021 2.04477 R8 1.76362 0.01839 0.00000 0.00256 0.00256 1.76618 R9 2.07639 0.28311 0.00000 0.03939 0.03939 2.11578 R10 2.40661 0.13624 0.00000 0.01896 0.01896 2.42556 R11 2.76743 0.02707 0.00000 0.00377 0.00377 2.77120 R12 2.57799 0.01467 0.00000 0.00204 0.00204 2.58003 R13 1.88967 -0.00173 0.00000 -0.00024 -0.00024 1.88943 R14 2.02655 0.35936 0.00000 0.05000 0.05000 2.07655 R15 2.57372 0.01232 0.00000 0.00171 0.00171 2.57543 R16 2.64732 0.00541 0.00000 0.00075 0.00075 2.64807 R17 2.51429 0.06776 0.00000 0.00943 0.00943 2.52372 R18 2.02612 -0.03686 0.00000 -0.00513 -0.00513 2.02099 R19 2.72793 0.15953 0.00000 0.02220 0.02220 2.75012 R20 2.45582 0.14864 0.00000 0.02068 0.02068 2.47650 R21 2.64395 0.05323 0.00000 0.00741 0.00741 2.65136 R22 2.73626 -0.00489 0.00000 -0.00068 -0.00069 2.73557 R23 2.04925 -0.04993 0.00000 -0.00695 -0.00695 2.04230 R24 2.28996 0.23026 0.00000 0.03204 0.03203 2.32200 R25 2.62825 -0.00390 0.00000 -0.00054 -0.00054 2.62771 R26 2.71800 -0.03849 0.00000 -0.00536 -0.00535 2.71264 R27 2.02015 0.01020 0.00000 0.00142 0.00142 2.02156 R28 2.46558 0.06807 0.00000 0.00947 0.00948 2.47506 R29 2.02886 0.00184 0.00000 0.00026 0.00026 2.02911 R30 2.01364 0.00615 0.00000 0.00086 0.00086 2.01450 R31 1.79905 0.04528 0.00000 0.00630 0.00630 1.80535 R32 1.80331 0.04375 0.00000 0.00609 0.00609 1.80940 A1 1.98017 -0.01205 0.00000 -0.00168 -0.00168 1.97849 A2 1.98596 -0.00857 0.00000 -0.00119 -0.00119 1.98476 A3 1.92341 0.00427 0.00000 0.00059 0.00059 1.92401 A4 1.77719 0.01985 0.00000 0.00276 0.00276 1.77995 A5 1.93386 -0.00268 0.00000 -0.00037 -0.00037 1.93349 A6 1.85544 0.00049 0.00000 0.00007 0.00007 1.85551 A7 1.93235 -0.00416 0.00000 -0.00058 -0.00058 1.93177 A8 1.90967 0.00254 0.00000 0.00035 0.00035 1.91002 A9 1.91432 0.00229 0.00000 0.00032 0.00032 1.91464 A10 1.88999 0.00066 0.00000 0.00009 0.00009 1.89008 A11 1.91168 0.00037 0.00000 0.00005 0.00005 1.91173 A12 1.90549 -0.00172 0.00000 -0.00024 -0.00024 1.90525 A13 1.90604 0.00141 0.00000 0.00020 0.00020 1.90624 A14 2.09610 0.00950 0.00000 0.00132 0.00132 2.09742 A15 2.19328 -0.02713 0.00000 -0.00377 -0.00378 2.18951 A16 1.99376 0.01760 0.00000 0.00245 0.00245 1.99622 A17 2.26714 0.00055 0.00000 0.00008 0.00008 2.26721 A18 2.03915 -0.00134 0.00000 -0.00019 -0.00019 2.03897 A19 1.97596 0.00076 0.00000 0.00011 0.00011 1.97606 A20 2.09817 0.02393 0.00000 0.00333 0.00333 2.10151 A21 2.00178 -0.02465 0.00000 -0.00343 -0.00344 1.99834 A22 2.18098 0.00134 0.00000 0.00019 0.00019 2.18117 A23 2.09842 -0.02370 0.00000 -0.00330 -0.00330 2.09512 A24 2.06871 0.00042 0.00000 0.00006 0.00006 2.06878 A25 2.11185 0.02312 0.00000 0.00322 0.00321 2.11506 A26 2.09213 0.04782 0.00000 0.00665 0.00666 2.09878 A27 2.06618 -0.06883 0.00000 -0.00958 -0.00958 2.05660 A28 2.12391 0.02065 0.00000 0.00287 0.00287 2.12678 A29 2.09680 -0.06393 0.00000 -0.00889 -0.00889 2.08791 A30 2.28330 -0.18200 0.00000 -0.02532 -0.02533 2.25797 A31 1.90284 0.24631 0.00000 0.03427 0.03427 1.93711 A32 1.87914 0.25617 0.00000 0.03564 0.03564 1.91478 A33 2.29239 -0.19541 0.00000 -0.02719 -0.02719 2.26520 A34 2.11138 -0.06043 0.00000 -0.00841 -0.00840 2.10298 A35 2.13351 0.01032 0.00000 0.00144 0.00143 2.13494 A36 2.00765 0.04954 0.00000 0.00689 0.00690 2.01454 A37 2.14068 -0.06049 0.00000 -0.00842 -0.00841 2.13226 A38 2.01630 0.01731 0.00000 0.00241 0.00240 2.01869 A39 2.07958 -0.01042 0.00000 -0.00145 -0.00144 2.07814 A40 2.18715 -0.00684 0.00000 -0.00095 -0.00095 2.18621 A41 2.16459 -0.03462 0.00000 -0.00482 -0.00482 2.15977 A42 2.03703 0.02830 0.00000 0.00394 0.00394 2.04097 A43 2.08146 0.00624 0.00000 0.00087 0.00087 2.08233 A44 2.11351 0.00329 0.00000 0.00046 0.00046 2.11397 A45 2.09775 -0.00789 0.00000 -0.00110 -0.00110 2.09664 A46 2.07189 0.00458 0.00000 0.00064 0.00063 2.07253 A47 2.02636 0.06366 0.00000 0.00886 0.00887 2.03523 A48 2.13740 -0.03578 0.00000 -0.00498 -0.00498 2.13242 A49 2.11926 -0.02795 0.00000 -0.00389 -0.00389 2.11536 A50 2.08592 0.00118 0.00000 0.00016 0.00016 2.08609 A51 2.07295 0.00273 0.00000 0.00038 0.00038 2.07333 A52 2.09013 -0.00475 0.00000 -0.00066 -0.00066 2.08947 D1 -3.10458 -0.00668 0.00000 -0.00093 -0.00093 -3.10551 D2 1.09685 -0.00654 0.00000 -0.00091 -0.00091 1.09594 D3 -0.99291 -0.00739 0.00000 -0.00103 -0.00103 -0.99394 D4 -1.08333 0.00464 0.00000 0.00065 0.00065 -1.08268 D5 3.11810 0.00478 0.00000 0.00067 0.00067 3.11877 D6 1.02834 0.00393 0.00000 0.00055 0.00055 1.02889 D7 0.99865 0.00257 0.00000 0.00036 0.00036 0.99901 D8 -1.08311 0.00271 0.00000 0.00038 0.00038 -1.08273 D9 3.11032 0.00186 0.00000 0.00026 0.00026 3.11058 D10 -1.08246 0.00070 0.00000 0.00010 0.00010 -1.08236 D11 3.05944 0.00453 0.00000 0.00063 0.00063 3.06007 D12 1.09186 -0.00490 0.00000 -0.00068 -0.00068 1.09118 D13 1.58685 0.00289 0.00000 0.00040 0.00040 1.58725 D14 -1.45737 0.00341 0.00000 0.00047 0.00048 -1.45689 D15 -2.55901 -0.00326 0.00000 -0.00045 -0.00046 -2.55947 D16 0.67996 -0.00273 0.00000 -0.00038 -0.00038 0.67958 D17 -0.53338 0.00246 0.00000 0.00034 0.00034 -0.53304 D18 2.70559 0.00298 0.00000 0.00041 0.00042 2.70600 D19 3.10466 -0.00216 0.00000 -0.00030 -0.00029 3.10437 D20 0.01319 -0.00129 0.00000 -0.00018 -0.00017 0.01302 D21 -0.04572 -0.00493 0.00000 -0.00069 -0.00069 -0.04640 D22 -3.13719 -0.00406 0.00000 -0.00057 -0.00057 -3.13776 D23 3.12581 0.01201 0.00000 0.00167 0.00166 3.12747 D24 0.01069 -0.01307 0.00000 -0.00182 -0.00179 0.00889 D25 -0.00642 0.01472 0.00000 0.00205 0.00204 -0.00438 D26 -3.12155 -0.01035 0.00000 -0.00144 -0.00140 -3.12295 D27 -3.12329 0.00302 0.00000 0.00042 0.00042 -3.12287 D28 0.08682 -0.00637 0.00000 -0.00089 -0.00089 0.08593 D29 -0.03036 0.00213 0.00000 0.00030 0.00030 -0.03006 D30 -3.10344 -0.00726 0.00000 -0.00101 -0.00101 -3.10445 D31 -3.11681 0.00825 0.00000 0.00115 0.00115 -3.11565 D32 -0.07503 0.00635 0.00000 0.00088 0.00088 -0.07415 D33 0.09703 -0.00259 0.00000 -0.00036 -0.00036 0.09668 D34 3.13881 -0.00449 0.00000 -0.00063 -0.00063 3.13818 D35 3.07735 0.00036 0.00000 0.00005 0.00006 3.07741 D36 -0.01774 0.00851 0.00000 0.00118 0.00119 -0.01655 D37 0.03392 0.00362 0.00000 0.00050 0.00051 0.03443 D38 -3.06118 0.01177 0.00000 0.00164 0.00165 -3.05953 D39 0.00981 -0.01388 0.00000 -0.00193 -0.00194 0.00788 D40 3.13022 0.00106 0.00000 0.00015 0.00019 3.13041 D41 3.10333 -0.02471 0.00000 -0.00344 -0.00345 3.09987 D42 -0.05945 -0.00977 0.00000 -0.00136 -0.00133 -0.06078 D43 2.76957 -0.04457 0.00000 -0.00620 -0.00620 2.76337 D44 -0.39780 -0.02836 0.00000 -0.00395 -0.00395 -0.40175 D45 -0.34781 -0.06455 0.00000 -0.00898 -0.00898 -0.35679 D46 2.76800 -0.04834 0.00000 -0.00673 -0.00673 2.76128 D47 3.08776 -0.00033 0.00000 -0.00005 -0.00000 3.08776 D48 -0.10826 -0.01505 0.00000 -0.00209 -0.00207 -0.11032 D49 -0.03125 -0.01146 0.00000 -0.00159 -0.00160 -0.03285 D50 3.05591 -0.02618 0.00000 -0.00364 -0.00366 3.05225 D51 -3.07069 -0.00817 0.00000 -0.00114 -0.00111 -3.07180 D52 0.05152 -0.01198 0.00000 -0.00167 -0.00164 0.04988 D53 0.04225 0.01322 0.00000 0.00184 0.00184 0.04409 D54 -3.11872 0.00942 0.00000 0.00131 0.00130 -3.11742 D55 0.00210 0.00327 0.00000 0.00045 0.00047 0.00257 D56 -3.12179 0.00038 0.00000 0.00005 0.00006 -3.12173 D57 -3.08091 0.01548 0.00000 0.00215 0.00216 -3.07875 D58 0.07838 0.01260 0.00000 0.00175 0.00176 0.08014 D59 0.01453 0.00520 0.00000 0.00072 0.00072 0.01525 D60 3.14114 -0.00081 0.00000 -0.00011 -0.00012 3.14103 D61 3.13718 0.00827 0.00000 0.00115 0.00115 3.13833 D62 -0.01939 0.00226 0.00000 0.00031 0.00032 -0.01908 D63 -0.16516 -0.00061 0.00000 -0.00008 -0.00008 -0.16524 D64 -3.02832 0.00350 0.00000 0.00049 0.00049 -3.02783 D65 2.99601 -0.00405 0.00000 -0.00056 -0.00057 2.99544 D66 0.13284 0.00006 0.00000 0.00001 0.00001 0.13285 D67 -0.00177 -0.00413 0.00000 -0.00057 -0.00058 -0.00235 D68 3.13005 -0.00578 0.00000 -0.00080 -0.00080 3.12924 D69 -3.12802 0.00186 0.00000 0.00026 0.00025 -3.12777 D70 0.00379 0.00021 0.00000 0.00003 0.00003 0.00382 D71 -0.02644 -0.00637 0.00000 -0.00089 -0.00088 -0.02733 D72 3.13431 -0.00250 0.00000 -0.00035 -0.00034 3.13397 D73 3.12479 -0.00467 0.00000 -0.00065 -0.00065 3.12413 D74 0.00235 -0.00080 0.00000 -0.00011 -0.00011 0.00225 Item Value Threshold Converged? Maximum Force 0.359364 0.000450 NO RMS Force 0.061551 0.000300 NO Maximum Displacement 0.279281 0.001800 NO RMS Displacement 0.068977 0.001200 NO Predicted change in Energy=-1.408043D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 6.543032 -5.189933 2.081134 2 6 0 6.700333 -4.985872 3.611183 3 8 0 5.988700 -6.469113 1.730748 4 8 0 3.126881 -1.709407 -0.020991 5 6 0 3.795218 -2.486395 0.429750 6 7 0 5.066695 -2.311708 0.448081 7 6 0 6.051246 -3.097924 0.973956 8 8 0 7.103098 -2.785258 0.916106 9 7 0 5.616726 -4.289024 1.473813 10 6 0 4.252060 -4.604897 1.513124 11 6 0 3.349638 -3.752192 1.021114 12 1 0 7.485697 -5.033666 1.585846 13 1 0 7.084857 -4.001491 3.826662 14 1 0 7.394831 -5.713403 4.000786 15 1 0 5.410554 -1.458280 0.056789 16 1 0 3.964777 -5.520197 1.985826 17 6 0 2.002267 -4.286506 1.151512 18 1 0 5.741897 -5.114184 4.096731 19 1 0 6.564542 -7.144570 2.023461 20 6 0 2.055188 -5.587531 1.299687 21 6 0 0.870792 -6.390358 1.519290 22 6 0 -0.191174 -5.773310 1.555326 23 6 0 -0.294481 -4.352751 1.376685 24 6 0 0.768585 -3.618352 1.162270 25 1 0 3.036619 -6.027188 1.192494 26 1 0 -1.079755 -6.346880 1.716075 27 1 0 -1.255090 -3.874011 1.408269 28 1 0 0.692605 -2.564253 1.022587 29 7 0 1.007676 -7.763360 1.691569 30 1 0 1.853774 -8.176184 1.529120 31 1 0 0.218212 -8.302800 1.741998 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.551591 0.000000 3 O 1.437483 2.498492 0.000000 4 O 5.310657 6.057843 5.823521 0.000000 5 C 4.193646 4.980822 4.729271 1.119621 0.000000 6 N 3.623619 4.452543 4.447398 2.084627 1.283552 7 C 2.417478 3.307662 3.455657 3.386710 2.399956 8 O 2.730097 3.502622 3.933995 4.224441 3.356774 9 N 1.427767 2.495626 2.226470 3.884352 2.767206 10 C 2.431759 3.246695 2.557064 3.464592 2.422902 11 C 3.659031 4.411075 3.853556 2.304033 1.466456 12 H 1.076266 2.172803 2.079064 5.712434 4.630851 13 H 2.180100 1.078562 3.418125 5.976927 4.965506 14 H 2.164404 1.078620 2.775136 7.100850 6.010249 15 H 4.393827 5.171185 5.314588 2.298756 1.950752 16 H 2.601068 3.226539 2.249838 4.387653 3.413807 17 C 4.722174 5.348917 4.581587 3.046467 2.641214 18 H 2.170296 1.082044 2.737630 5.948651 4.913408 19 H 1.955606 2.683147 0.934621 6.748207 5.648687 20 C 4.572689 5.223253 4.054074 4.234685 3.660811 21 C 5.825031 6.350759 5.122880 5.419752 4.998029 22 C 6.779847 7.234602 6.221395 5.478099 5.287915 23 C 6.924500 7.370295 6.639482 4.543841 4.594084 24 C 6.054619 6.561472 5.974915 3.256645 3.313370 25 H 3.712897 4.511895 3.033117 4.485969 3.700603 26 H 7.718722 8.122410 7.069527 6.497641 6.350066 27 H 7.936945 8.329334 7.701366 5.092147 5.328094 28 H 6.499401 6.975519 6.618009 2.783077 3.159703 29 N 6.116735 6.618588 5.146573 6.638843 6.099913 30 H 5.586729 6.164593 4.477985 6.770734 6.111588 31 H 7.057500 7.517563 6.054838 7.418984 6.953239 6 7 8 9 10 6 N 0.000000 7 C 1.365291 0.000000 8 O 2.142483 1.098863 0.000000 9 N 2.294437 1.362859 2.186699 0.000000 10 C 2.656438 2.408057 3.434521 1.401297 0.000000 11 C 2.313362 2.780103 3.877427 2.373355 1.335495 12 H 3.815119 2.485791 2.377030 2.014968 3.262750 13 H 4.282891 3.165867 3.154504 2.788186 3.706925 14 H 5.441825 4.219912 4.263144 3.402368 4.158636 15 H 0.999844 1.984972 2.316031 3.172314 3.655711 16 H 3.724686 3.353303 4.298052 2.122941 1.069464 17 C 3.712864 4.223563 5.322371 3.628802 2.300806 18 H 4.649991 3.729977 4.170508 2.752499 3.025559 19 H 5.299238 4.211921 4.529888 3.058531 3.472456 20 C 4.530499 4.719398 5.786299 3.794864 2.416065 21 C 5.948821 6.162355 7.225110 5.190526 3.823726 22 C 6.391703 6.816413 7.908442 5.995119 4.594486 23 C 5.811228 6.481129 7.575839 5.912349 4.555572 24 C 4.548751 5.311573 6.393801 4.904215 3.637440 25 H 4.298854 4.209076 5.207950 3.123669 1.898160 26 H 7.461184 7.871317 8.960144 7.009730 5.612838 27 H 6.582379 7.360264 8.443157 6.884648 5.556428 28 H 4.418880 5.385369 6.415185 5.236927 4.132140 29 N 6.909588 6.907884 7.908035 5.775965 4.531419 30 H 6.773742 6.611785 7.549388 5.410441 4.301874 31 H 7.815062 7.855248 8.861548 6.732479 5.477116 11 12 13 14 15 11 C 0.000000 12 H 4.366702 0.000000 13 H 4.678152 2.499462 0.000000 14 H 5.393365 2.510425 1.748441 0.000000 15 H 3.230995 4.407677 4.845942 6.131765 0.000000 16 H 2.105922 3.576811 3.928109 3.982796 4.723413 17 C 1.455303 5.551118 5.750686 6.263717 4.562204 18 H 4.127632 3.058082 1.764814 1.760813 5.458622 19 H 4.780015 2.344345 3.660766 2.578262 6.126450 20 C 2.263112 5.466176 5.847965 5.985279 5.463881 21 C 3.654146 6.752926 7.045939 7.012787 6.861031 22 C 4.111892 7.712481 7.825531 7.970655 7.228032 23 C 3.710352 7.812719 7.783342 8.237889 6.532038 24 C 2.588373 6.877654 6.865936 7.506900 5.237927 25 H 2.302816 4.575599 5.237415 5.194129 5.272601 26 H 5.180242 8.666514 8.753075 8.799989 8.293115 27 H 4.622581 8.819166 8.684445 9.215511 7.217553 28 H 2.910503 7.249921 7.126667 7.981645 4.941152 29 N 4.692949 7.030446 7.459385 7.094404 7.862053 30 H 4.697594 6.449589 7.076086 6.548109 7.742653 31 H 5.570776 7.970444 8.366475 7.956819 8.754874 16 17 18 19 20 16 H 0.000000 17 C 2.463640 0.000000 18 H 2.789071 4.831583 0.000000 19 H 3.065744 5.453731 3.016232 0.000000 20 C 2.030234 1.310505 4.651809 4.825193 0.000000 21 C 3.247704 2.416959 5.656808 5.765571 1.447602 22 C 4.185848 2.680454 6.488028 6.909356 2.268481 23 C 4.458168 2.308710 6.664555 7.433625 2.655477 24 C 3.809318 1.403038 5.965099 6.838785 2.356246 25 H 1.322079 2.025226 4.072676 3.792794 1.080738 26 H 5.118933 3.750031 7.329529 7.691949 3.252362 27 H 5.503682 3.293395 7.597610 8.498333 3.729059 28 H 4.513595 2.167485 6.438001 7.514033 3.327706 29 N 3.723281 3.656417 5.934289 5.601055 2.446444 30 H 3.423329 3.910784 5.575479 4.847673 2.606593 31 H 4.673231 4.434202 6.798760 6.457293 3.307992 21 22 23 24 25 21 C 0.000000 22 C 1.228747 0.000000 23 C 2.351604 1.435469 0.000000 24 C 2.796771 2.391542 1.309743 0.000000 25 H 2.220247 3.258028 3.732813 3.308683 0.000000 26 H 1.960931 1.069766 2.169882 3.341844 4.161836 27 H 3.296014 2.181944 1.073759 2.054541 4.806402 28 H 3.862324 3.370893 2.073270 1.066025 4.185115 29 N 1.390522 2.327252 3.664290 4.185500 2.716612 30 H 2.038510 3.155361 4.388266 4.699579 2.476009 31 H 2.032952 2.569195 3.999899 4.752162 3.663849 26 27 28 29 30 26 H 0.000000 27 H 2.498113 0.000000 28 H 4.234436 2.378598 0.000000 29 N 2.522773 4.508593 5.251430 0.000000 30 H 3.462210 5.309269 5.753143 0.955351 0.000000 31 H 2.347555 4.679334 5.802889 0.957493 1.654211 31 31 H 0.000000 Stoichiometry C12H13N3O3 Framework group C1[X(C12H13N3O3)] Deg. of freedom 87 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 -2.601679 1.619483 0.006824 2 6 0 -2.857480 2.061905 1.471836 3 8 0 -1.700679 2.487130 -0.701515 4 8 0 -0.232961 -3.128074 -0.223299 5 6 0 -0.670712 -2.098647 -0.176327 6 7 0 -1.940165 -1.932618 -0.268125 7 6 0 -2.681079 -0.788017 -0.197732 8 8 0 -3.776066 -0.828288 -0.280690 9 7 0 -1.946226 0.356036 -0.105432 10 6 0 -0.549622 0.314689 0.001442 11 6 0 0.092815 -0.855836 -0.024868 12 1 0 -3.534462 1.524134 -0.521545 13 1 0 -3.508794 1.363099 1.972592 14 1 0 -3.332274 3.030392 1.476589 15 1 0 -2.496863 -2.756966 -0.369249 16 1 0 -0.032423 1.239249 0.147888 17 6 0 1.531152 -0.663602 0.085315 18 1 0 -1.917090 2.124740 2.003380 19 1 0 -2.073183 3.342850 -0.751525 20 6 0 1.840063 0.564389 -0.252376 21 6 0 3.194433 1.070099 -0.178258 22 6 0 4.039466 0.271852 0.219913 23 6 0 3.746378 -1.086669 0.579207 24 6 0 2.527422 -1.559490 0.501661 25 1 0 1.024849 1.157577 -0.641669 26 1 0 5.047645 0.624135 0.282146 27 1 0 4.533028 -1.738416 0.909912 28 1 0 2.309514 -2.570113 0.761596 29 7 0 3.442187 2.392155 -0.530870 30 1 0 2.751032 2.906844 -0.943298 31 1 0 4.349148 2.696380 -0.571619 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6735521 0.3065225 0.2227115 Standard basis: 6-31G(d) (6D, 7F) There are 296 symmetry adapted cartesian basis functions of A symmetry. There are 296 symmetry adapted basis functions of A symmetry. 296 basis functions, 556 primitive gaussians, 296 cartesian basis functions 65 alpha electrons 65 beta electrons nuclear repulsion energy 1335.0175764170 Hartrees. NAtoms= 31 NActive= 31 NUniq= 31 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= 296 RedAO= T EigKep= 2.89D-04 NBF= 296 NBsUse= 296 1.00D-06 EigRej= -1.00D+00 NBFU= 296 Initial guess from the checkpoint file: "gau.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999991 -0.001410 0.001649 -0.003511 Ang= -0.47 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -849.817835152 A.U. after 13 cycles NFock= 13 Conv=0.55D-08 -V/T= 1.9984 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 -0.003291982 -0.019289518 0.002292120 2 6 -0.007458370 -0.008505330 -0.020598204 3 8 0.011209463 0.023954615 0.009565331 4 8 -0.136539831 0.139023318 -0.080813624 5 6 0.005873501 -0.134554276 0.067174633 6 7 0.099444986 0.018312758 0.003145704 7 6 -0.207081209 -0.067151671 -0.002580712 8 8 0.249244381 0.068183056 -0.002866386 9 7 -0.032065012 -0.009575143 0.011596239 10 6 0.052112878 0.053161444 0.008950604 11 6 0.015943529 -0.014224700 0.014731481 12 1 0.003596892 -0.003720774 0.000806576 13 1 0.000820891 0.003443678 -0.001458892 14 1 0.002846821 -0.003365392 0.003256947 15 1 -0.001859633 -0.000872952 0.000050994 16 1 0.034607869 0.024217218 0.010511764 17 6 0.005079088 0.035978888 -0.013959982 18 1 -0.000658389 -0.000000049 0.001973905 19 1 0.009756433 -0.012447866 0.005111059 20 6 -0.034160334 -0.093058995 -0.006435660 21 6 0.200451429 -0.079721826 -0.009855923 22 6 -0.192447325 0.098760805 0.007815731 23 6 -0.044932616 -0.037695498 0.008474926 24 6 0.031883206 0.034476836 -0.004070207 25 1 -0.048370749 -0.024865605 -0.013274395 26 1 -0.012909725 0.003250922 0.000775100 27 1 -0.003941768 -0.004348888 0.000859423 28 1 0.003342704 0.005674708 -0.001295191 29 7 -0.004319406 0.051880558 0.010111372 30 1 0.034125160 -0.020971548 -0.009577083 31 1 -0.030302881 -0.025948771 -0.000417649 ------------------------------------------------------------------- Cartesian Forces: Max 0.249244381 RMS 0.058950777 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.258132828 RMS 0.045218600 Search for a local minimum. Step number 36 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 6 34 33 36 32 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 -1 1 1 0 1 1 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.06477592 RMS(Int)= 0.00046766 Iteration 2 RMS(Cart)= 0.00123110 RMS(Int)= 0.00000746 Iteration 3 RMS(Cart)= 0.00000080 RMS(Int)= 0.00000746 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93208 -0.01815 0.00000 -0.00352 -0.00352 2.92857 R2 2.71645 -0.02190 0.00000 -0.00424 -0.00424 2.71221 R3 2.69809 0.02389 0.00000 0.00463 0.00463 2.70272 R4 2.03385 0.00224 0.00000 0.00043 0.00043 2.03428 R5 2.03819 0.00314 0.00000 0.00061 0.00061 2.03880 R6 2.03830 0.00528 0.00000 0.00102 0.00102 2.03932 R7 2.04477 0.00147 0.00000 0.00028 0.00028 2.04505 R8 1.76618 0.01661 0.00000 0.00322 0.00322 1.76940 R9 2.11578 0.21052 0.00000 0.04078 0.04078 2.15655 R10 2.42556 0.11766 0.00000 0.02279 0.02279 2.44835 R11 2.77120 0.01821 0.00000 0.00353 0.00353 2.77473 R12 2.58003 0.01388 0.00000 0.00269 0.00269 2.58271 R13 1.88943 -0.00140 0.00000 -0.00027 -0.00027 1.88916 R14 2.07655 0.25813 0.00000 0.05000 0.05000 2.12655 R15 2.57543 0.01103 0.00000 0.00214 0.00213 2.57756 R16 2.64807 0.00141 0.00000 0.00027 0.00027 2.64834 R17 2.52372 0.04217 0.00000 0.00817 0.00817 2.53189 R18 2.02099 -0.02538 0.00000 -0.00492 -0.00492 2.01608 R19 2.75012 0.10736 0.00000 0.02080 0.02080 2.77092 R20 2.47650 0.11454 0.00000 0.02219 0.02218 2.49868 R21 2.65136 0.04079 0.00000 0.00790 0.00790 2.65926 R22 2.73557 -0.00861 0.00000 -0.00167 -0.00168 2.73390 R23 2.04230 -0.03249 0.00000 -0.00629 -0.00629 2.03601 R24 2.32200 0.19878 0.00000 0.03850 0.03850 2.36050 R25 2.62771 -0.00493 0.00000 -0.00096 -0.00096 2.62675 R26 2.71264 -0.03088 0.00000 -0.00598 -0.00598 2.70667 R27 2.02156 0.00910 0.00000 0.00176 0.00176 2.02333 R28 2.47506 0.06223 0.00000 0.01205 0.01206 2.48712 R29 2.02911 0.00161 0.00000 0.00031 0.00031 2.02942 R30 2.01450 0.00554 0.00000 0.00107 0.00107 2.01557 R31 1.80535 0.04091 0.00000 0.00792 0.00792 1.81328 R32 1.80940 0.03958 0.00000 0.00767 0.00767 1.81707 A1 1.97849 -0.01144 0.00000 -0.00222 -0.00221 1.97628 A2 1.98476 -0.00852 0.00000 -0.00165 -0.00165 1.98312 A3 1.92401 0.00418 0.00000 0.00081 0.00081 1.92481 A4 1.77995 0.01927 0.00000 0.00373 0.00373 1.78369 A5 1.93349 -0.00262 0.00000 -0.00051 -0.00051 1.93298 A6 1.85551 0.00035 0.00000 0.00007 0.00007 1.85557 A7 1.93177 -0.00391 0.00000 -0.00076 -0.00076 1.93101 A8 1.91002 0.00230 0.00000 0.00045 0.00045 1.91047 A9 1.91464 0.00233 0.00000 0.00045 0.00045 1.91509 A10 1.89008 0.00065 0.00000 0.00013 0.00013 1.89021 A11 1.91173 0.00030 0.00000 0.00006 0.00006 1.91179 A12 1.90525 -0.00168 0.00000 -0.00033 -0.00033 1.90493 A13 1.90624 0.00113 0.00000 0.00022 0.00022 1.90645 A14 2.09742 0.01034 0.00000 0.00200 0.00200 2.09942 A15 2.18951 -0.01824 0.00000 -0.00353 -0.00353 2.18597 A16 1.99622 0.00788 0.00000 0.00153 0.00153 1.99775 A17 2.26721 -0.00252 0.00000 -0.00049 -0.00049 2.26672 A18 2.03897 -0.00008 0.00000 -0.00002 -0.00001 2.03895 A19 1.97606 0.00259 0.00000 0.00050 0.00050 1.97657 A20 2.10151 0.01907 0.00000 0.00369 0.00370 2.10521 A21 1.99834 -0.01735 0.00000 -0.00336 -0.00337 1.99497 A22 2.18117 -0.00125 0.00000 -0.00024 -0.00024 2.18093 A23 2.09512 -0.01997 0.00000 -0.00387 -0.00387 2.09126 A24 2.06878 0.00427 0.00000 0.00083 0.00083 2.06961 A25 2.11506 0.01559 0.00000 0.00302 0.00301 2.11808 A26 2.09878 0.03888 0.00000 0.00753 0.00753 2.10632 A27 2.05660 -0.04983 0.00000 -0.00965 -0.00965 2.04695 A28 2.12678 0.01077 0.00000 0.00209 0.00208 2.12886 A29 2.08791 -0.04213 0.00000 -0.00816 -0.00815 2.07976 A30 2.25797 -0.12673 0.00000 -0.02455 -0.02455 2.23342 A31 1.93711 0.16908 0.00000 0.03275 0.03275 1.96985 A32 1.91478 0.17629 0.00000 0.03415 0.03415 1.94892 A33 2.26520 -0.13778 0.00000 -0.02669 -0.02669 2.23851 A34 2.10298 -0.03832 0.00000 -0.00742 -0.00742 2.09556 A35 2.13494 0.00473 0.00000 0.00092 0.00091 2.13584 A36 2.01454 0.03779 0.00000 0.00732 0.00733 2.02187 A37 2.13226 -0.04290 0.00000 -0.00831 -0.00831 2.12396 A38 2.01869 0.01439 0.00000 0.00279 0.00278 2.02147 A39 2.07814 -0.00789 0.00000 -0.00153 -0.00152 2.07662 A40 2.18621 -0.00647 0.00000 -0.00125 -0.00125 2.18496 A41 2.15977 -0.02923 0.00000 -0.00566 -0.00566 2.15411 A42 2.04097 0.02445 0.00000 0.00474 0.00474 2.04571 A43 2.08233 0.00473 0.00000 0.00092 0.00092 2.08325 A44 2.11397 0.00185 0.00000 0.00036 0.00037 2.11434 A45 2.09664 -0.00674 0.00000 -0.00130 -0.00131 2.09533 A46 2.07253 0.00488 0.00000 0.00095 0.00094 2.07347 A47 2.03523 0.04630 0.00000 0.00897 0.00898 2.04421 A48 2.13242 -0.02699 0.00000 -0.00523 -0.00523 2.12718 A49 2.11536 -0.01933 0.00000 -0.00375 -0.00375 2.11161 A50 2.08609 0.00113 0.00000 0.00022 0.00022 2.08631 A51 2.07333 0.00276 0.00000 0.00053 0.00053 2.07387 A52 2.08947 -0.00470 0.00000 -0.00091 -0.00091 2.08856 D1 -3.10551 -0.00645 0.00000 -0.00125 -0.00125 -3.10676 D2 1.09594 -0.00630 0.00000 -0.00122 -0.00122 1.09472 D3 -0.99394 -0.00708 0.00000 -0.00137 -0.00137 -0.99531 D4 -1.08268 0.00459 0.00000 0.00089 0.00089 -1.08179 D5 3.11877 0.00475 0.00000 0.00092 0.00092 3.11969 D6 1.02889 0.00397 0.00000 0.00077 0.00077 1.02966 D7 0.99901 0.00231 0.00000 0.00045 0.00045 0.99946 D8 -1.08273 0.00246 0.00000 0.00048 0.00048 -1.08225 D9 3.11058 0.00169 0.00000 0.00033 0.00033 3.11090 D10 -1.08236 0.00053 0.00000 0.00010 0.00010 -1.08226 D11 3.06007 0.00439 0.00000 0.00085 0.00085 3.06092 D12 1.09118 -0.00464 0.00000 -0.00090 -0.00090 1.09028 D13 1.58725 0.00280 0.00000 0.00054 0.00054 1.58779 D14 -1.45689 0.00311 0.00000 0.00060 0.00060 -1.45629 D15 -2.55947 -0.00298 0.00000 -0.00058 -0.00058 -2.56005 D16 0.67958 -0.00267 0.00000 -0.00052 -0.00052 0.67906 D17 -0.53304 0.00254 0.00000 0.00049 0.00049 -0.53255 D18 2.70600 0.00284 0.00000 0.00055 0.00055 2.70656 D19 3.10437 -0.00104 0.00000 -0.00020 -0.00019 3.10418 D20 0.01302 -0.00085 0.00000 -0.00016 -0.00016 0.01286 D21 -0.04640 -0.00257 0.00000 -0.00050 -0.00050 -0.04690 D22 -3.13776 -0.00237 0.00000 -0.00046 -0.00046 -3.13822 D23 3.12747 0.00788 0.00000 0.00153 0.00152 3.12898 D24 0.00889 -0.00758 0.00000 -0.00147 -0.00144 0.00745 D25 -0.00438 0.00932 0.00000 0.00180 0.00180 -0.00258 D26 -3.12295 -0.00614 0.00000 -0.00119 -0.00116 -3.12411 D27 -3.12287 0.00232 0.00000 0.00045 0.00045 -3.12242 D28 0.08593 -0.00488 0.00000 -0.00095 -0.00095 0.08498 D29 -0.03006 0.00207 0.00000 0.00040 0.00040 -0.02966 D30 -3.10445 -0.00513 0.00000 -0.00099 -0.00100 -3.10544 D31 -3.11565 0.00526 0.00000 0.00102 0.00102 -3.11463 D32 -0.07415 0.00423 0.00000 0.00082 0.00082 -0.07333 D33 0.09668 -0.00317 0.00000 -0.00061 -0.00061 0.09606 D34 3.13818 -0.00420 0.00000 -0.00081 -0.00081 3.13737 D35 3.07741 0.00021 0.00000 0.00004 0.00004 3.07745 D36 -0.01655 0.00431 0.00000 0.00083 0.00084 -0.01571 D37 0.03443 0.00259 0.00000 0.00050 0.00051 0.03494 D38 -3.05953 0.00669 0.00000 0.00130 0.00131 -3.05822 D39 0.00788 -0.00912 0.00000 -0.00177 -0.00177 0.00610 D40 3.13041 0.00046 0.00000 0.00009 0.00012 3.13053 D41 3.09987 -0.01503 0.00000 -0.00291 -0.00292 3.09695 D42 -0.06078 -0.00545 0.00000 -0.00105 -0.00103 -0.06180 D43 2.76337 -0.02721 0.00000 -0.00527 -0.00527 2.75810 D44 -0.40175 -0.01742 0.00000 -0.00337 -0.00338 -0.40512 D45 -0.35679 -0.03970 0.00000 -0.00769 -0.00769 -0.36448 D46 2.76128 -0.02991 0.00000 -0.00579 -0.00579 2.75548 D47 3.08776 0.00001 0.00000 0.00000 0.00004 3.08780 D48 -0.11032 -0.00880 0.00000 -0.00171 -0.00168 -0.11200 D49 -0.03285 -0.00678 0.00000 -0.00131 -0.00131 -0.03417 D50 3.05225 -0.01560 0.00000 -0.00302 -0.00303 3.04922 D51 -3.07180 -0.00515 0.00000 -0.00100 -0.00097 -3.07277 D52 0.04988 -0.00711 0.00000 -0.00138 -0.00136 0.04852 D53 0.04409 0.00775 0.00000 0.00150 0.00150 0.04559 D54 -3.11742 0.00579 0.00000 0.00112 0.00112 -3.11630 D55 0.00257 0.00229 0.00000 0.00044 0.00045 0.00302 D56 -3.12173 0.00038 0.00000 0.00007 0.00008 -3.12165 D57 -3.07875 0.00898 0.00000 0.00174 0.00175 -3.07700 D58 0.08014 0.00707 0.00000 0.00137 0.00137 0.08151 D59 0.01525 0.00287 0.00000 0.00056 0.00055 0.01581 D60 3.14103 -0.00072 0.00000 -0.00014 -0.00014 3.14088 D61 3.13833 0.00492 0.00000 0.00095 0.00096 3.13929 D62 -0.01908 0.00133 0.00000 0.00026 0.00026 -0.01882 D63 -0.16524 -0.00103 0.00000 -0.00020 -0.00020 -0.16544 D64 -3.02783 0.00296 0.00000 0.00057 0.00057 -3.02726 D65 2.99544 -0.00336 0.00000 -0.00065 -0.00065 2.99479 D66 0.13285 0.00063 0.00000 0.00012 0.00012 0.13297 D67 -0.00235 -0.00262 0.00000 -0.00051 -0.00051 -0.00286 D68 3.12924 -0.00346 0.00000 -0.00067 -0.00067 3.12857 D69 -3.12777 0.00090 0.00000 0.00017 0.00017 -3.12760 D70 0.00382 0.00006 0.00000 0.00001 0.00001 0.00383 D71 -0.02733 -0.00352 0.00000 -0.00068 -0.00068 -0.02801 D72 3.13397 -0.00148 0.00000 -0.00029 -0.00028 3.13369 D73 3.12413 -0.00263 0.00000 -0.00051 -0.00051 3.12362 D74 0.00225 -0.00058 0.00000 -0.00011 -0.00011 0.00214 Item Value Threshold Converged? Maximum Force 0.258133 0.000450 NO RMS Force 0.045219 0.000300 NO Maximum Displacement 0.262039 0.001800 NO RMS Displacement 0.065491 0.001200 NO Predicted change in Energy=-8.913012D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 6.604332 -5.159617 2.086378 2 6 0 6.760555 -4.950567 3.613976 3 8 0 6.082827 -6.451696 1.742182 4 8 0 3.075695 -1.744275 -0.008457 5 6 0 3.778908 -2.519429 0.446476 6 7 0 5.057971 -2.313422 0.459524 7 6 0 6.063384 -3.078349 0.980998 8 8 0 7.133923 -2.736922 0.919984 9 7 0 5.653321 -4.279025 1.481685 10 6 0 4.296098 -4.625459 1.526036 11 6 0 3.362772 -3.797190 1.038197 12 1 0 7.541459 -4.981294 1.587543 13 1 0 7.121502 -3.956377 3.826803 14 1 0 7.474087 -5.660617 4.002937 15 1 0 5.380169 -1.451993 0.067696 16 1 0 4.041670 -5.546043 2.001417 17 6 0 2.004164 -4.335389 1.158953 18 1 0 5.806933 -5.101723 4.102752 19 1 0 6.677957 -7.112529 2.035138 20 6 0 2.010602 -5.650193 1.298869 21 6 0 0.798667 -6.413449 1.502928 22 6 0 -0.261124 -5.753107 1.535983 23 6 0 -0.310641 -4.331765 1.366173 24 6 0 0.785523 -3.631720 1.164812 25 1 0 2.970392 -6.128769 1.196036 26 1 0 -1.171807 -6.296025 1.685283 27 1 0 -1.254137 -3.819487 1.392652 28 1 0 0.745025 -2.574261 1.031544 29 7 0 0.889584 -7.790927 1.665514 30 1 0 1.726642 -8.231904 1.505520 31 1 0 0.079547 -8.307475 1.705466 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.549730 0.000000 3 O 1.435238 2.493254 0.000000 4 O 5.338930 6.081162 5.853836 0.000000 5 C 4.200344 4.983343 4.738103 1.141199 0.000000 6 N 3.624736 4.450157 4.452062 2.114794 1.295612 7 C 2.417885 3.305121 3.458215 3.418342 2.411832 8 O 2.740509 3.506740 3.947196 4.279785 3.395237 9 N 1.430216 2.494715 2.229985 3.910196 2.771509 10 C 2.434595 3.246342 2.564032 3.485007 2.422457 11 C 3.669142 4.416996 3.865320 2.322145 1.468324 12 H 1.076496 2.171909 2.076922 5.741825 4.638923 13 H 2.178148 1.078884 3.413371 5.997597 4.966323 14 H 2.163486 1.079161 2.769914 7.125648 6.014135 15 H 4.395466 5.169293 5.319272 2.324184 1.961360 16 H 2.593026 3.216718 2.248051 4.407509 3.412811 17 C 4.764559 5.387842 4.631890 3.037252 2.637243 18 H 2.169092 1.082195 2.733283 5.969435 4.914212 19 H 1.954971 2.678363 0.936324 6.780171 5.659054 20 C 4.686491 5.330221 4.173962 4.254376 3.695289 21 C 5.968103 6.491584 5.289712 5.410206 5.016106 22 C 6.913006 7.366553 6.385629 5.439704 5.288247 23 C 7.001492 7.445626 6.746253 4.477944 4.566707 24 C 6.086238 6.590810 6.028852 3.191221 3.273156 25 H 3.864904 4.647572 3.176446 4.548151 3.773972 26 H 7.868968 8.273602 7.256528 6.452012 6.348772 27 H 8.002046 8.393385 7.802675 5.001705 5.283648 28 H 6.490626 6.964366 6.635634 2.683747 3.090268 29 N 6.305495 6.806795 5.363692 6.644039 6.133754 30 H 5.793808 6.368127 4.711847 6.797161 6.161635 31 H 7.254442 7.716678 6.283681 7.415526 6.983681 6 7 8 9 10 6 N 0.000000 7 C 1.366712 0.000000 8 O 2.168167 1.125321 0.000000 9 N 2.294090 1.363988 2.210378 0.000000 10 C 2.657708 2.411206 3.462242 1.401441 0.000000 11 C 2.325969 2.795230 3.919148 2.382323 1.339819 12 H 3.815453 2.484714 2.376747 2.017288 3.265390 13 H 4.277385 3.160562 3.152273 2.785541 3.704606 14 H 5.440322 4.217855 4.262429 3.403042 4.160072 15 H 0.999700 1.986438 2.335185 3.172709 3.656891 16 H 3.722921 3.349343 4.315401 2.114917 1.066862 17 C 3.728712 4.253127 5.378348 3.663835 2.339200 18 H 4.648513 3.728962 4.181292 2.751440 3.024717 19 H 5.304558 4.214679 4.538436 3.063483 3.481084 20 C 4.596194 4.810454 5.905854 3.896528 2.514991 21 C 6.003381 6.254002 7.347934 5.303195 3.928036 22 C 6.425182 6.889248 8.010214 6.095615 4.694674 23 C 5.806696 6.507504 7.626541 5.965314 4.618859 24 C 4.526494 5.309974 6.415823 4.920861 3.666352 25 H 4.411043 4.349471 5.377342 3.271277 2.031338 26 H 7.494915 7.949682 9.068519 7.119840 5.719628 27 H 6.556040 7.366468 8.470826 6.923299 5.610035 28 H 4.358526 5.342434 6.391942 5.215383 4.130625 29 N 6.988056 7.031725 8.067871 5.921186 4.652309 30 H 6.871702 6.755855 7.731517 5.571771 4.428202 31 H 7.890865 7.979657 9.022874 6.880803 5.600781 11 12 13 14 15 11 C 0.000000 12 H 4.377820 0.000000 13 H 4.682918 2.498221 0.000000 14 H 5.400459 2.510010 1.749220 0.000000 15 H 3.242177 4.408749 4.840977 6.130508 0.000000 16 H 2.108834 3.569140 3.917198 3.975009 4.721451 17 C 1.466307 5.591290 5.783444 6.305913 4.571896 18 H 4.131250 3.057673 1.765236 1.761172 5.457502 19 H 4.793309 2.342678 3.656240 2.571790 6.131618 20 C 2.308665 5.578633 5.948173 6.096045 5.522196 21 C 3.692617 6.893727 7.170483 7.167847 6.904064 22 C 4.148014 7.840833 7.935947 8.119600 7.244283 23 C 3.726567 7.882028 7.837880 8.325885 6.508798 24 C 2.585657 6.902371 6.880133 7.543757 5.202465 25 H 2.369627 4.729126 5.373260 5.327394 5.380744 26 H 5.217787 8.812439 8.879135 8.973670 8.307203 27 H 4.630549 8.874136 8.723253 9.294366 7.167604 28 H 2.889325 7.231491 7.098110 7.977158 4.865496 29 N 4.739211 7.221327 7.629662 7.304619 7.930981 30 H 4.749947 6.662229 7.264503 6.773606 7.834717 31 H 5.618495 8.170528 8.545248 8.183120 8.819100 16 17 18 19 20 16 H 0.000000 17 C 2.515325 0.000000 18 H 2.780141 4.869730 0.000000 19 H 3.066761 5.506773 3.012814 0.000000 20 C 2.151664 1.322243 4.751285 4.946182 0.000000 21 C 3.393811 2.426906 5.793309 5.944578 1.446715 22 C 4.332844 2.698815 6.620719 7.088584 2.286384 23 C 4.562961 2.324064 6.745844 7.551203 2.670384 24 C 3.868725 1.407220 6.000580 6.898860 2.364957 25 H 1.461452 2.037445 4.189246 3.926565 1.077407 26 H 5.276624 3.769338 7.481532 7.899865 3.270190 27 H 5.603317 3.307157 7.671210 8.612492 3.744168 28 H 4.543128 2.168695 6.437646 7.536760 3.336841 29 N 3.884325 3.666011 6.111650 5.839701 2.444147 30 H 3.580379 3.921729 5.761286 5.103823 2.605489 31 H 4.838545 4.447504 6.987616 6.713836 3.309901 21 22 23 24 25 21 C 0.000000 22 C 1.249120 0.000000 23 C 2.362769 1.432306 0.000000 24 C 2.802233 2.394477 1.316125 0.000000 25 H 2.211700 3.270991 3.744776 3.318114 0.000000 26 H 1.982375 1.070698 2.168353 3.346723 4.174345 27 H 3.309804 2.178418 1.073924 2.060917 4.818515 28 H 3.868391 3.372218 2.077313 1.066593 4.196885 29 N 1.390016 2.343847 3.673683 4.190529 2.704246 30 H 2.041549 3.177511 4.402389 4.707811 2.462900 31 H 2.036048 2.582553 4.009195 4.759558 3.655581 26 27 28 29 30 26 H 0.000000 27 H 2.495125 0.000000 28 H 4.237116 2.382779 0.000000 29 N 2.546459 4.521319 5.257035 0.000000 30 H 3.490122 5.326087 5.761697 0.959545 0.000000 31 H 2.369014 4.692398 5.810919 0.961550 1.660907 31 31 H 0.000000 Stoichiometry C12H13N3O3 Framework group C1[X(C12H13N3O3)] Deg. of freedom 87 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 -2.678279 1.592911 0.007162 2 6 0 -2.943118 2.023159 1.472225 3 8 0 -1.806323 2.489205 -0.697294 4 8 0 -0.160341 -3.108992 -0.230039 5 6 0 -0.637304 -2.073375 -0.181661 6 7 0 -1.922871 -1.941108 -0.273506 7 6 0 -2.695265 -0.815868 -0.201788 8 8 0 -3.815460 -0.883320 -0.285223 9 7 0 -1.987105 0.346102 -0.108004 10 6 0 -0.589678 0.341947 -0.002082 11 6 0 0.094686 -0.809561 -0.030205 12 1 0 -3.608846 1.472710 -0.520512 13 1 0 -3.573395 1.303982 1.971752 14 1 0 -3.445595 2.978158 1.481269 15 1 0 -2.456607 -2.780311 -0.374819 16 1 0 -0.107699 1.282120 0.146126 17 6 0 1.543804 -0.613883 0.078531 18 1 0 -2.003878 2.111278 2.002517 19 1 0 -2.205214 3.335067 -0.743180 20 6 0 1.897210 0.614627 -0.259397 21 6 0 3.264861 1.078508 -0.173766 22 6 0 4.097836 0.243550 0.237695 23 6 0 3.757340 -1.101893 0.591735 24 6 0 2.518269 -1.536485 0.502195 25 1 0 1.112403 1.236517 -0.657063 26 1 0 5.117185 0.563260 0.309169 27 1 0 4.519995 -1.778843 0.928500 28 1 0 2.268714 -2.540994 0.759693 29 7 0 3.553711 2.392124 -0.524654 30 1 0 2.878425 2.928917 -0.944855 31 1 0 4.473191 2.671344 -0.558864 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6778126 0.2967783 0.2180311 Standard basis: 6-31G(d) (6D, 7F) There are 296 symmetry adapted cartesian basis functions of A symmetry. There are 296 symmetry adapted basis functions of A symmetry. 296 basis functions, 556 primitive gaussians, 296 cartesian basis functions 65 alpha electrons 65 beta electrons nuclear repulsion energy 1326.0123219709 Hartrees. NAtoms= 31 NActive= 31 NUniq= 31 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= 296 RedAO= T EigKep= 3.05D-04 NBF= 296 NBsUse= 296 1.00D-06 EigRej= -1.00D+00 NBFU= 296 Initial guess from the checkpoint file: "gau.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999993 -0.001430 0.001469 -0.003229 Ang= -0.44 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -849.871033725 A.U. after 13 cycles NFock= 13 Conv=0.48D-08 -V/T= 1.9992 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 -0.002080435 -0.019551894 0.002218298 2 6 -0.006919991 -0.007892703 -0.019581909 3 8 0.010845322 0.022482329 0.009350743 4 8 -0.096076146 0.092907237 -0.054409297 5 6 -0.012233974 -0.094771008 0.044704728 6 7 0.084524351 0.018858333 0.002453463 7 6 -0.136586689 -0.049083294 -0.005740907 8 8 0.165699225 0.047948743 0.000307376 9 7 -0.028358624 -0.006855949 0.010505176 10 6 0.034482992 0.048216765 0.002488608 11 6 0.013108781 -0.016612887 0.013748948 12 1 0.003151219 -0.003169001 0.000825831 13 1 0.000680030 0.003187283 -0.001332421 14 1 0.002657977 -0.003021870 0.002979670 15 1 -0.001969000 -0.000550996 -0.000096609 16 1 0.022760752 0.015204126 0.005550585 17 6 0.006166686 0.029203653 -0.011399702 18 1 -0.000574037 -0.000036993 0.001955032 19 1 0.008775284 -0.010518171 0.004438383 20 6 -0.027309960 -0.071245529 -0.004093999 21 6 0.165998754 -0.066279035 -0.008217358 22 6 -0.154743280 0.084706038 0.005722443 23 6 -0.039129650 -0.033947167 0.006814484 24 6 0.031437096 0.028997696 -0.002611925 25 1 -0.031669274 -0.018200221 -0.006954244 26 1 -0.011042399 0.003249953 0.000670352 27 1 -0.003652028 -0.003909013 0.000700003 28 1 0.003412086 0.004760509 -0.001185340 29 7 -0.003461958 0.047576500 0.009739044 30 1 0.028915245 -0.019456763 -0.008473421 31 1 -0.026808356 -0.022196673 -0.001076033 ------------------------------------------------------------------- Cartesian Forces: Max 0.165998754 RMS 0.043886997 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.172163859 RMS 0.032268222 Search for a local minimum. Step number 37 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 6 34 33 37 32 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 -1 1 1 0 1 1 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.06508193 RMS(Int)= 0.00048634 Iteration 2 RMS(Cart)= 0.00128912 RMS(Int)= 0.00000775 Iteration 3 RMS(Cart)= 0.00000088 RMS(Int)= 0.00000775 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92857 -0.01722 0.00000 -0.00500 -0.00500 2.92356 R2 2.71221 -0.02121 0.00000 -0.00616 -0.00616 2.70605 R3 2.70272 0.02276 0.00000 0.00661 0.00661 2.70933 R4 2.03428 0.00184 0.00000 0.00053 0.00053 2.03481 R5 2.03880 0.00290 0.00000 0.00084 0.00084 2.03964 R6 2.03932 0.00482 0.00000 0.00140 0.00140 2.04072 R7 2.04505 0.00139 0.00000 0.00040 0.00040 2.04546 R8 1.76940 0.01439 0.00000 0.00418 0.00418 1.77357 R9 2.15655 0.14400 0.00000 0.04182 0.04182 2.19837 R10 2.44835 0.09696 0.00000 0.02816 0.02816 2.47651 R11 2.77473 0.01134 0.00000 0.00329 0.00330 2.77803 R12 2.58271 0.01110 0.00000 0.00322 0.00322 2.58593 R13 1.88916 -0.00107 0.00000 -0.00031 -0.00031 1.88885 R14 2.12655 0.17216 0.00000 0.05000 0.05000 2.17655 R15 2.57756 0.00824 0.00000 0.00239 0.00239 2.57995 R16 2.64834 -0.00203 0.00000 -0.00059 -0.00059 2.64775 R17 2.53189 0.02338 0.00000 0.00679 0.00679 2.53868 R18 2.01608 -0.01607 0.00000 -0.00467 -0.00467 2.01141 R19 2.77092 0.06915 0.00000 0.02008 0.02008 2.79100 R20 2.49868 0.08505 0.00000 0.02470 0.02469 2.52337 R21 2.65926 0.02915 0.00000 0.00847 0.00847 2.66773 R22 2.73390 -0.01180 0.00000 -0.00343 -0.00344 2.73046 R23 2.03601 -0.01946 0.00000 -0.00565 -0.00565 2.03035 R24 2.36050 0.16253 0.00000 0.04720 0.04720 2.40769 R25 2.62675 -0.00594 0.00000 -0.00172 -0.00172 2.62503 R26 2.70667 -0.02554 0.00000 -0.00742 -0.00741 2.69926 R27 2.02333 0.00784 0.00000 0.00228 0.00228 2.02560 R28 2.48712 0.05471 0.00000 0.01589 0.01590 2.50301 R29 2.02942 0.00136 0.00000 0.00040 0.00040 2.02982 R30 2.01557 0.00474 0.00000 0.00138 0.00138 2.01694 R31 1.81328 0.03558 0.00000 0.01033 0.01033 1.82361 R32 1.81707 0.03446 0.00000 0.01001 0.01001 1.82707 A1 1.97628 -0.01060 0.00000 -0.00308 -0.00308 1.97320 A2 1.98312 -0.00820 0.00000 -0.00238 -0.00238 1.98074 A3 1.92481 0.00396 0.00000 0.00115 0.00115 1.92596 A4 1.78369 0.01819 0.00000 0.00528 0.00528 1.78897 A5 1.93298 -0.00245 0.00000 -0.00071 -0.00071 1.93226 A6 1.85557 0.00023 0.00000 0.00007 0.00007 1.85564 A7 1.93101 -0.00359 0.00000 -0.00104 -0.00104 1.92997 A8 1.91047 0.00207 0.00000 0.00060 0.00060 1.91107 A9 1.91509 0.00233 0.00000 0.00068 0.00068 1.91576 A10 1.89021 0.00060 0.00000 0.00017 0.00017 1.89038 A11 1.91179 0.00021 0.00000 0.00006 0.00006 1.91185 A12 1.90493 -0.00163 0.00000 -0.00047 -0.00047 1.90445 A13 1.90645 0.00089 0.00000 0.00026 0.00026 1.90671 A14 2.09942 0.00883 0.00000 0.00256 0.00256 2.10198 A15 2.18597 -0.01113 0.00000 -0.00323 -0.00323 2.18274 A16 1.99775 0.00229 0.00000 0.00067 0.00067 1.99842 A17 2.26672 -0.00467 0.00000 -0.00136 -0.00136 2.26537 A18 2.03895 0.00073 0.00000 0.00021 0.00021 2.03917 A19 1.97657 0.00394 0.00000 0.00114 0.00114 1.97771 A20 2.10521 0.01473 0.00000 0.00428 0.00428 2.10949 A21 1.99497 -0.01122 0.00000 -0.00326 -0.00326 1.99171 A22 2.18093 -0.00313 0.00000 -0.00091 -0.00091 2.18003 A23 2.09126 -0.01662 0.00000 -0.00483 -0.00483 2.08643 A24 2.06961 0.00677 0.00000 0.00197 0.00197 2.07157 A25 2.11808 0.00978 0.00000 0.00284 0.00284 2.12092 A26 2.10632 0.03127 0.00000 0.00908 0.00908 2.11540 A27 2.04695 -0.03604 0.00000 -0.01047 -0.01047 2.03648 A28 2.12886 0.00469 0.00000 0.00136 0.00136 2.13022 A29 2.07976 -0.02722 0.00000 -0.00790 -0.00790 2.07186 A30 2.23342 -0.08713 0.00000 -0.02530 -0.02531 2.20811 A31 1.96985 0.11447 0.00000 0.03324 0.03324 2.00310 A32 1.94892 0.11900 0.00000 0.03456 0.03457 1.98349 A33 2.23851 -0.09562 0.00000 -0.02777 -0.02777 2.21074 A34 2.09556 -0.02328 0.00000 -0.00676 -0.00677 2.08879 A35 2.13584 0.00128 0.00000 0.00037 0.00035 2.13620 A36 2.02187 0.02864 0.00000 0.00832 0.00833 2.03020 A37 2.12396 -0.03014 0.00000 -0.00875 -0.00874 2.11521 A38 2.02147 0.01265 0.00000 0.00367 0.00366 2.02513 A39 2.07662 -0.00579 0.00000 -0.00168 -0.00168 2.07494 A40 2.18496 -0.00684 0.00000 -0.00199 -0.00198 2.18298 A41 2.15411 -0.02437 0.00000 -0.00708 -0.00707 2.14704 A42 2.04571 0.02073 0.00000 0.00602 0.00602 2.05173 A43 2.08325 0.00361 0.00000 0.00105 0.00105 2.08429 A44 2.11434 0.00102 0.00000 0.00030 0.00031 2.11465 A45 2.09533 -0.00582 0.00000 -0.00169 -0.00170 2.09364 A46 2.07347 0.00480 0.00000 0.00139 0.00138 2.07485 A47 2.04421 0.03255 0.00000 0.00945 0.00946 2.05367 A48 2.12718 -0.01995 0.00000 -0.00579 -0.00580 2.12138 A49 2.11161 -0.01261 0.00000 -0.00366 -0.00367 2.10794 A50 2.08631 0.00105 0.00000 0.00030 0.00030 2.08661 A51 2.07387 0.00280 0.00000 0.00081 0.00081 2.07468 A52 2.08856 -0.00464 0.00000 -0.00135 -0.00135 2.08721 D1 -3.10676 -0.00606 0.00000 -0.00176 -0.00176 -3.10852 D2 1.09472 -0.00589 0.00000 -0.00171 -0.00171 1.09300 D3 -0.99531 -0.00659 0.00000 -0.00191 -0.00192 -0.99723 D4 -1.08179 0.00439 0.00000 0.00128 0.00128 -1.08051 D5 3.11969 0.00457 0.00000 0.00133 0.00133 3.12101 D6 1.02966 0.00387 0.00000 0.00112 0.00112 1.03078 D7 0.99946 0.00201 0.00000 0.00058 0.00058 1.00004 D8 -1.08225 0.00218 0.00000 0.00063 0.00063 -1.08162 D9 3.11090 0.00148 0.00000 0.00043 0.00043 3.11133 D10 -1.08226 0.00037 0.00000 0.00011 0.00010 -1.08215 D11 3.06092 0.00415 0.00000 0.00120 0.00121 3.06213 D12 1.09028 -0.00429 0.00000 -0.00125 -0.00125 1.08904 D13 1.58779 0.00258 0.00000 0.00075 0.00075 1.58854 D14 -1.45629 0.00280 0.00000 0.00081 0.00082 -1.45547 D15 -2.56005 -0.00276 0.00000 -0.00080 -0.00081 -2.56086 D16 0.67906 -0.00254 0.00000 -0.00074 -0.00074 0.67832 D17 -0.53255 0.00247 0.00000 0.00072 0.00072 -0.53183 D18 2.70656 0.00270 0.00000 0.00078 0.00079 2.70734 D19 3.10418 -0.00036 0.00000 -0.00010 -0.00010 3.10408 D20 0.01286 -0.00055 0.00000 -0.00016 -0.00015 0.01270 D21 -0.04690 -0.00110 0.00000 -0.00032 -0.00032 -0.04722 D22 -3.13822 -0.00130 0.00000 -0.00038 -0.00038 -3.13860 D23 3.12898 0.00535 0.00000 0.00155 0.00154 3.13052 D24 0.00745 -0.00424 0.00000 -0.00123 -0.00121 0.00624 D25 -0.00258 0.00601 0.00000 0.00175 0.00174 -0.00084 D26 -3.12411 -0.00358 0.00000 -0.00104 -0.00101 -3.12512 D27 -3.12242 0.00192 0.00000 0.00056 0.00056 -3.12186 D28 0.08498 -0.00392 0.00000 -0.00114 -0.00114 0.08383 D29 -0.02966 0.00204 0.00000 0.00059 0.00060 -0.02906 D30 -3.10544 -0.00380 0.00000 -0.00110 -0.00110 -3.10655 D31 -3.11463 0.00344 0.00000 0.00100 0.00100 -3.11363 D32 -0.07333 0.00298 0.00000 0.00086 0.00087 -0.07246 D33 0.09606 -0.00345 0.00000 -0.00100 -0.00100 0.09507 D34 3.13737 -0.00391 0.00000 -0.00114 -0.00113 3.13623 D35 3.07745 0.00008 0.00000 0.00002 0.00003 3.07748 D36 -0.01571 0.00186 0.00000 0.00054 0.00055 -0.01516 D37 0.03494 0.00185 0.00000 0.00054 0.00055 0.03549 D38 -3.05822 0.00363 0.00000 0.00105 0.00106 -3.05716 D39 0.00610 -0.00618 0.00000 -0.00179 -0.00180 0.00430 D40 3.13053 0.00003 0.00000 0.00001 0.00004 3.13057 D41 3.09695 -0.00913 0.00000 -0.00265 -0.00266 3.09429 D42 -0.06180 -0.00292 0.00000 -0.00085 -0.00082 -0.06262 D43 2.75810 -0.01671 0.00000 -0.00485 -0.00485 2.75325 D44 -0.40512 -0.01085 0.00000 -0.00315 -0.00315 -0.40828 D45 -0.36448 -0.02459 0.00000 -0.00714 -0.00714 -0.37162 D46 2.75548 -0.01873 0.00000 -0.00544 -0.00544 2.75004 D47 3.08780 0.00015 0.00000 0.00004 0.00008 3.08787 D48 -0.11200 -0.00505 0.00000 -0.00147 -0.00144 -0.11345 D49 -0.03417 -0.00395 0.00000 -0.00115 -0.00115 -0.03531 D50 3.04922 -0.00915 0.00000 -0.00266 -0.00267 3.04655 D51 -3.07277 -0.00331 0.00000 -0.00096 -0.00094 -3.07370 D52 0.04852 -0.00413 0.00000 -0.00120 -0.00118 0.04735 D53 0.04559 0.00439 0.00000 0.00128 0.00128 0.04687 D54 -3.11630 0.00358 0.00000 0.00104 0.00103 -3.11527 D55 0.00302 0.00161 0.00000 0.00047 0.00048 0.00350 D56 -3.12165 0.00032 0.00000 0.00009 0.00010 -3.12156 D57 -3.07700 0.00510 0.00000 0.00148 0.00149 -3.07551 D58 0.08151 0.00381 0.00000 0.00111 0.00111 0.08262 D59 0.01581 0.00148 0.00000 0.00043 0.00043 0.01623 D60 3.14088 -0.00063 0.00000 -0.00018 -0.00019 3.14070 D61 3.13929 0.00289 0.00000 0.00084 0.00084 3.14013 D62 -0.01882 0.00079 0.00000 0.00023 0.00023 -0.01859 D63 -0.16544 -0.00129 0.00000 -0.00037 -0.00037 -0.16581 D64 -3.02726 0.00262 0.00000 0.00076 0.00076 -3.02650 D65 2.99479 -0.00291 0.00000 -0.00085 -0.00085 2.99394 D66 0.13297 0.00099 0.00000 0.00029 0.00029 0.13325 D67 -0.00286 -0.00166 0.00000 -0.00048 -0.00049 -0.00335 D68 3.12857 -0.00202 0.00000 -0.00059 -0.00058 3.12799 D69 -3.12760 0.00034 0.00000 0.00010 0.00009 -3.12751 D70 0.00383 -0.00001 0.00000 -0.00000 -0.00000 0.00383 D71 -0.02801 -0.00175 0.00000 -0.00051 -0.00051 -0.02851 D72 3.13369 -0.00085 0.00000 -0.00025 -0.00024 3.13346 D73 3.12362 -0.00135 0.00000 -0.00039 -0.00039 3.12323 D74 0.00214 -0.00044 0.00000 -0.00013 -0.00012 0.00201 Item Value Threshold Converged? Maximum Force 0.172164 0.000450 NO RMS Force 0.032268 0.000300 NO Maximum Displacement 0.260056 0.001800 NO RMS Displacement 0.065834 0.001200 NO Predicted change in Energy=-5.070827D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 6.665144 -5.129517 2.091428 2 6 0 6.819327 -4.915224 3.615822 3 8 0 6.179158 -6.433756 1.754771 4 8 0 3.021046 -1.782340 0.004905 5 6 0 3.760636 -2.554336 0.463562 6 7 0 5.049207 -2.315650 0.471258 7 6 0 6.074707 -3.059648 0.988345 8 8 0 7.163574 -2.689564 0.925055 9 7 0 5.688662 -4.269543 1.489381 10 6 0 4.339794 -4.645486 1.538205 11 6 0 3.375927 -3.843818 1.055456 12 1 0 7.596094 -4.928626 1.589008 13 1 0 7.155391 -3.911255 3.825731 14 1 0 7.552151 -5.606568 4.004664 15 1 0 5.349477 -1.446593 0.079278 16 1 0 4.118463 -5.570649 2.015716 17 6 0 2.006726 -4.386335 1.166358 18 1 0 5.871124 -5.089903 4.107765 19 1 0 6.794532 -7.078587 2.048635 20 6 0 1.965930 -5.714557 1.297565 21 6 0 0.728418 -6.436150 1.486223 22 6 0 -0.331582 -5.729904 1.516885 23 6 0 -0.326061 -4.310573 1.356411 24 6 0 0.804393 -3.646543 1.167889 25 1 0 2.902314 -6.232033 1.198701 26 1 0 -1.263860 -6.240579 1.654894 27 1 0 -1.250902 -3.764721 1.378278 28 1 0 0.800667 -2.586760 1.041311 29 7 0 0.772872 -7.816139 1.638749 30 1 0 1.600741 -8.286087 1.480535 31 1 0 -0.058069 -8.309555 1.668217 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.547084 0.000000 3 O 1.431978 2.485813 0.000000 4 O 5.369974 6.105785 5.888240 0.000000 5 C 4.209237 4.986594 4.750408 1.163330 0.000000 6 N 3.626852 4.447403 4.459035 2.148334 1.310514 7 C 2.418629 3.301704 3.461637 3.453045 2.426039 8 O 2.749951 3.508887 3.959354 4.339386 3.436750 9 N 1.433714 2.493403 2.234914 3.937768 2.776963 10 C 2.438769 3.246126 2.574504 3.505383 2.421403 11 C 3.680382 4.422713 3.880068 2.340788 1.470069 12 H 1.076778 2.170604 2.073790 5.774042 4.649153 13 H 2.175387 1.079330 3.406599 6.018620 4.966867 14 H 2.162135 1.079901 2.762493 7.152182 6.019229 15 H 4.398143 5.167108 5.326110 2.353688 1.974636 16 H 2.585714 3.206959 2.249335 4.427072 3.411065 17 C 4.807176 5.425930 4.684800 3.026320 2.631795 18 H 2.167407 1.082409 2.727161 5.991358 4.915636 19 H 1.953829 2.671484 0.938535 6.816616 5.673256 20 C 4.801573 5.437711 4.298554 4.271600 3.728743 21 C 6.108869 6.629297 5.457352 5.395220 5.030771 22 C 7.045903 7.496982 6.552994 5.395319 5.285828 23 C 7.077278 7.518451 6.854521 4.407000 4.536809 24 C 6.115598 6.616748 6.082852 3.121111 3.229298 25 H 4.021368 4.787426 3.329806 4.608581 3.847415 26 H 8.018362 8.422571 7.446193 6.399905 6.344542 27 H 8.064431 8.453333 7.903877 4.905663 5.236148 28 H 6.477689 6.947957 6.651057 2.579014 3.016001 29 N 6.491666 6.991690 5.581430 6.643076 6.163957 30 H 5.998776 6.569308 4.946537 6.818612 6.209054 31 H 7.449386 7.912852 6.513763 7.406220 7.011152 6 7 8 9 10 6 N 0.000000 7 C 1.368416 0.000000 8 O 2.194605 1.151780 0.000000 9 N 2.294161 1.365252 2.233867 0.000000 10 C 2.658906 2.413950 3.489315 1.401129 0.000000 11 C 2.340182 2.811200 3.961765 2.391292 1.343413 12 H 3.816234 2.483645 2.375143 2.020548 3.268981 13 H 4.270182 3.153390 3.147461 2.781761 3.701277 14 H 5.438734 4.215190 4.259565 3.403950 4.162491 15 H 0.999536 1.988545 2.356112 3.173718 3.657984 16 H 3.721109 3.344774 4.331616 2.106046 1.064392 17 C 3.745343 4.282553 5.434183 3.697923 2.376686 18 H 4.647172 3.727487 4.190668 2.749949 3.024089 19 H 5.312236 4.218321 4.545563 3.070252 3.493745 20 C 4.662826 4.901654 6.025350 3.997948 2.614584 21 C 6.056227 6.342827 7.467466 5.412783 4.031280 22 C 6.457814 6.960616 8.109951 6.194897 4.795641 23 C 5.801441 6.532237 7.675178 6.016332 4.681391 24 C 4.502779 5.305930 6.435368 4.934325 3.692436 25 H 4.525084 4.491365 5.548181 3.420468 2.167658 26 H 7.527342 8.026031 9.174094 7.228411 5.827424 27 H 6.527929 7.369785 8.494985 6.958788 5.661908 28 H 4.295178 5.295463 6.364799 5.188932 4.124400 29 N 7.064379 7.152390 8.223880 6.063468 4.773476 30 H 6.968262 6.897412 7.910419 5.730951 4.556282 31 H 7.965167 8.101525 9.180889 7.026991 5.725688 11 12 13 14 15 11 C 0.000000 12 H 4.389908 0.000000 13 H 4.686504 2.496436 0.000000 14 H 5.407954 2.509369 1.750293 0.000000 15 H 3.254922 4.410343 4.834438 6.129097 0.000000 16 H 2.110783 3.562049 3.905467 3.968302 4.719431 17 C 1.476934 5.631496 5.814354 6.347967 4.582338 18 H 4.134650 3.057069 1.765813 1.761654 5.456605 19 H 4.810093 2.340105 3.649696 2.562591 6.138885 20 C 2.355073 5.692220 6.047646 6.208535 5.581051 21 C 3.730288 7.031939 7.290704 7.320798 6.944737 22 C 4.185196 7.968394 8.043197 8.267860 7.258644 23 C 3.743413 7.949630 7.888543 8.411841 6.484226 24 C 2.581539 6.924469 6.889801 7.577679 5.165525 25 H 2.438934 4.887001 5.511439 5.466774 5.490188 26 H 5.256558 8.956804 9.001225 9.145787 8.318720 27 H 4.638751 8.925716 8.756554 9.369314 7.115204 28 H 2.865721 7.208476 7.063270 7.967637 4.787188 29 N 4.784920 7.409221 7.795354 7.512547 7.996773 30 H 4.802679 6.872304 7.449378 6.997880 7.924344 31 H 5.666623 8.367985 8.719743 8.407174 8.880684 16 17 18 19 20 16 H 0.000000 17 C 2.565822 0.000000 18 H 2.771211 4.907184 0.000000 19 H 3.071857 5.563247 3.007917 0.000000 20 C 2.273730 1.335310 4.851593 5.073468 0.000000 21 C 3.538624 2.436827 5.927249 6.125910 1.444896 22 C 4.480747 2.719510 6.752468 7.272085 2.308008 23 C 4.666505 2.341742 6.825130 7.670979 2.688467 24 C 3.924800 1.411701 6.033069 6.959627 2.375430 25 H 1.607470 2.051761 4.310562 4.072887 1.074416 26 H 5.435843 3.791255 7.632078 8.111410 3.291797 27 H 5.700682 3.323169 7.741412 8.726975 3.762497 28 H 4.567365 2.169950 6.432604 7.557621 3.347628 29 N 4.046888 3.675473 6.286539 6.080492 2.440582 30 H 3.741516 3.933395 5.945931 5.362487 2.603768 31 H 5.006574 4.461714 7.174460 6.972672 3.311793 21 22 23 24 25 21 C 0.000000 22 C 1.274097 0.000000 23 C 2.376311 1.428385 0.000000 24 C 2.808739 2.398465 1.324538 0.000000 25 H 2.202307 3.288078 3.760224 3.329712 0.000000 26 H 2.008947 1.071903 2.166445 3.353188 4.191084 27 H 3.326543 2.174007 1.074134 2.069412 4.834157 28 H 3.875689 3.374539 2.083346 1.067321 4.210666 29 N 1.389104 2.363693 3.684612 4.196217 2.690270 30 H 2.045299 3.204569 4.419580 4.717763 2.447991 31 H 2.039934 2.598521 4.020063 4.768423 3.646973 26 27 28 29 30 26 H 0.000000 27 H 2.491296 0.000000 28 H 4.241361 2.389576 0.000000 29 N 2.575058 4.536242 5.263469 0.000000 30 H 3.524264 5.346501 5.771946 0.965013 0.000000 31 H 2.394738 4.707699 5.820723 0.966846 1.669559 31 31 H 0.000000 Stoichiometry C12H13N3O3 Framework group C1[X(C12H13N3O3)] Deg. of freedom 87 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 -2.754326 1.565441 0.007501 2 6 0 -3.026906 1.982325 1.472211 3 8 0 -1.914599 2.490756 -0.691937 4 8 0 -0.084163 -3.087211 -0.236788 5 6 0 -0.602133 -2.046745 -0.187065 6 7 0 -1.905774 -1.949099 -0.278890 7 6 0 -2.708580 -0.843334 -0.205756 8 8 0 -3.853455 -0.937799 -0.289033 9 7 0 -2.026821 0.335680 -0.110649 10 6 0 -0.629974 0.367718 -0.005995 11 6 0 0.096305 -0.762055 -0.035875 12 1 0 -3.682125 1.419943 -0.519255 13 1 0 -3.634652 1.242463 1.970412 14 1 0 -3.557539 2.922757 1.486478 15 1 0 -2.416165 -2.802513 -0.380173 16 1 0 -0.183667 1.322360 0.143667 17 6 0 1.555790 -0.562427 0.070835 18 1 0 -2.089288 2.096289 2.000884 19 1 0 -2.341116 3.325783 -0.732702 20 6 0 1.954357 0.666468 -0.266824 21 6 0 3.333220 1.087158 -0.169450 22 6 0 4.155971 0.212427 0.256284 23 6 0 3.767506 -1.117483 0.603731 24 6 0 2.507290 -1.512205 0.501496 25 1 0 1.201399 1.316971 -0.672127 26 1 0 5.185860 0.498314 0.337358 27 1 0 4.504891 -1.819519 0.946035 28 1 0 2.225062 -2.509632 0.755783 29 7 0 3.663211 2.390819 -0.517564 30 1 0 3.003977 2.950515 -0.945817 31 1 0 4.595691 2.644794 -0.545306 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6824880 0.2875086 0.2134978 Standard basis: 6-31G(d) (6D, 7F) There are 296 symmetry adapted cartesian basis functions of A symmetry. There are 296 symmetry adapted basis functions of A symmetry. 296 basis functions, 556 primitive gaussians, 296 cartesian basis functions 65 alpha electrons 65 beta electrons nuclear repulsion energy 1317.1774666977 Hartrees. NAtoms= 31 NActive= 31 NUniq= 31 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= 296 RedAO= T EigKep= 3.25D-04 NBF= 296 NBsUse= 296 1.00D-06 EigRej= -1.00D+00 NBFU= 296 Initial guess from the checkpoint file: "gau.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999993 -0.001557 0.001386 -0.003221 Ang= -0.44 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -849.910462236 A.U. after 13 cycles NFock= 13 Conv=0.64D-08 -V/T= 2.0000 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 -0.001116435 -0.019070078 0.001986526 2 6 -0.006198419 -0.007063411 -0.018125909 3 8 0.010321655 0.020226491 0.008938980 4 8 -0.057022972 0.053120621 -0.031092404 5 6 -0.026237215 -0.059633281 0.024970198 6 7 0.067500955 0.018008920 0.002016396 7 6 -0.078955673 -0.032047399 -0.008638641 8 8 0.095586383 0.028682402 0.003096450 9 7 -0.024271392 -0.004124683 0.009215609 10 6 0.021309074 0.044125331 -0.001815229 11 6 0.010319595 -0.017574805 0.012021048 12 1 0.002607272 -0.002528937 0.000845212 13 1 0.000534580 0.002829667 -0.001147715 14 1 0.002377699 -0.002589794 0.002659357 15 1 -0.002100574 -0.000242807 -0.000237113 16 1 0.014260319 0.007921697 0.003014641 17 6 0.005045366 0.022845126 -0.008867293 18 1 -0.000454678 -0.000060685 0.001894745 19 1 0.007291172 -0.008218520 0.003574605 20 6 -0.023238760 -0.050953851 -0.002871488 21 6 0.129976832 -0.049121294 -0.006712720 22 6 -0.115605150 0.067132147 0.003877813 23 6 -0.031679468 -0.030222391 0.005118457 24 6 0.029941007 0.022407914 -0.000917167 25 1 -0.019056610 -0.013856246 -0.003158181 26 1 -0.008856980 0.003064659 0.000543361 27 1 -0.003236030 -0.003395206 0.000544816 28 1 0.003286008 0.003561618 -0.001017787 29 7 -0.003016888 0.041718579 0.009159939 30 1 0.022624168 -0.016957751 -0.007215753 31 1 -0.021934839 -0.017984033 -0.001660751 ------------------------------------------------------------------- Cartesian Forces: Max 0.129976832 RMS 0.030785059 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.121965088 RMS 0.021539806 Search for a local minimum. Step number 38 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 6 34 33 38 32 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 -1 1 1 0 1 1 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.05842775 RMS(Int)= 0.00040963 Iteration 2 RMS(Cart)= 0.00105681 RMS(Int)= 0.00000745 Iteration 3 RMS(Cart)= 0.00000059 RMS(Int)= 0.00000745 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92356 -0.01583 0.00000 -0.00649 -0.00649 2.91708 R2 2.70605 -0.01986 0.00000 -0.00814 -0.00814 2.69791 R3 2.70933 0.02061 0.00000 0.00845 0.00845 2.71778 R4 2.03481 0.00139 0.00000 0.00057 0.00057 2.03538 R5 2.03964 0.00258 0.00000 0.00106 0.00106 2.04069 R6 2.04072 0.00423 0.00000 0.00173 0.00173 2.04245 R7 2.04546 0.00127 0.00000 0.00052 0.00052 2.04598 R8 1.77357 0.01155 0.00000 0.00473 0.00473 1.77831 R9 2.19837 0.08376 0.00000 0.03434 0.03434 2.23271 R10 2.47651 0.07397 0.00000 0.03032 0.03032 2.50683 R11 2.77803 0.00601 0.00000 0.00247 0.00247 2.78049 R12 2.58593 0.00700 0.00000 0.00287 0.00287 2.58880 R13 1.88885 -0.00075 0.00000 -0.00031 -0.00031 1.88854 R14 2.17655 0.09941 0.00000 0.04075 0.04075 2.21730 R15 2.57995 0.00462 0.00000 0.00190 0.00189 2.58185 R16 2.64775 -0.00514 0.00000 -0.00211 -0.00210 2.64564 R17 2.53868 0.00927 0.00000 0.00380 0.00380 2.54249 R18 2.01141 -0.00850 0.00000 -0.00348 -0.00348 2.00793 R19 2.79100 0.04015 0.00000 0.01646 0.01646 2.80746 R20 2.52337 0.05863 0.00000 0.02404 0.02402 2.54739 R21 2.66773 0.01758 0.00000 0.00721 0.00721 2.67494 R22 2.73046 -0.01468 0.00000 -0.00602 -0.00603 2.72443 R23 2.03035 -0.00964 0.00000 -0.00395 -0.00395 2.02640 R24 2.40769 0.12197 0.00000 0.05000 0.05000 2.45770 R25 2.62503 -0.00678 0.00000 -0.00278 -0.00278 2.62225 R26 2.69926 -0.02172 0.00000 -0.00890 -0.00889 2.69037 R27 2.02560 0.00631 0.00000 0.00259 0.00259 2.02819 R28 2.50301 0.04516 0.00000 0.01851 0.01853 2.52154 R29 2.02982 0.00107 0.00000 0.00044 0.00044 2.03026 R30 2.01694 0.00365 0.00000 0.00149 0.00149 2.01844 R31 1.82361 0.02885 0.00000 0.01183 0.01183 1.83544 R32 1.82707 0.02798 0.00000 0.01147 0.01147 1.83854 A1 1.97320 -0.00944 0.00000 -0.00387 -0.00387 1.96934 A2 1.98074 -0.00759 0.00000 -0.00311 -0.00311 1.97763 A3 1.92596 0.00359 0.00000 0.00147 0.00147 1.92743 A4 1.78897 0.01651 0.00000 0.00677 0.00677 1.79573 A5 1.93226 -0.00217 0.00000 -0.00089 -0.00090 1.93137 A6 1.85564 0.00011 0.00000 0.00005 0.00004 1.85568 A7 1.92997 -0.00316 0.00000 -0.00130 -0.00130 1.92867 A8 1.91107 0.00183 0.00000 0.00075 0.00075 1.91182 A9 1.91576 0.00228 0.00000 0.00093 0.00093 1.91670 A10 1.89038 0.00050 0.00000 0.00021 0.00021 1.89059 A11 1.91185 0.00010 0.00000 0.00004 0.00004 1.91189 A12 1.90445 -0.00156 0.00000 -0.00064 -0.00064 1.90381 A13 1.90671 0.00068 0.00000 0.00028 0.00028 1.90699 A14 2.10198 0.00556 0.00000 0.00228 0.00228 2.10427 A15 2.18274 -0.00499 0.00000 -0.00204 -0.00204 2.18069 A16 1.99842 -0.00058 0.00000 -0.00024 -0.00024 1.99818 A17 2.26537 -0.00596 0.00000 -0.00244 -0.00245 2.26292 A18 2.03917 0.00112 0.00000 0.00046 0.00046 2.03963 A19 1.97771 0.00484 0.00000 0.00198 0.00199 1.97970 A20 2.10949 0.01071 0.00000 0.00439 0.00439 2.11388 A21 1.99171 -0.00596 0.00000 -0.00244 -0.00245 1.98926 A22 2.18003 -0.00443 0.00000 -0.00182 -0.00182 2.17821 A23 2.08643 -0.01332 0.00000 -0.00546 -0.00546 2.08097 A24 2.07157 0.00815 0.00000 0.00334 0.00334 2.07492 A25 2.12092 0.00513 0.00000 0.00210 0.00210 2.12302 A26 2.11540 0.02435 0.00000 0.00998 0.00998 2.12538 A27 2.03648 -0.02542 0.00000 -0.01042 -0.01042 2.02606 A28 2.13022 0.00106 0.00000 0.00043 0.00043 2.13066 A29 2.07186 -0.01680 0.00000 -0.00689 -0.00688 2.06498 A30 2.20811 -0.05698 0.00000 -0.02336 -0.02336 2.18475 A31 2.00310 0.07385 0.00000 0.03027 0.03027 2.03337 A32 1.98349 0.07603 0.00000 0.03117 0.03117 2.01466 A33 2.21074 -0.06302 0.00000 -0.02583 -0.02583 2.18491 A34 2.08879 -0.01295 0.00000 -0.00531 -0.00533 2.08346 A35 2.13620 -0.00079 0.00000 -0.00033 -0.00035 2.13584 A36 2.03020 0.02127 0.00000 0.00872 0.00873 2.03893 A37 2.11521 -0.02059 0.00000 -0.00844 -0.00843 2.10679 A38 2.02513 0.01151 0.00000 0.00472 0.00470 2.02984 A39 2.07494 -0.00377 0.00000 -0.00155 -0.00154 2.07340 A40 2.18298 -0.00772 0.00000 -0.00316 -0.00316 2.17982 A41 2.14704 -0.01968 0.00000 -0.00807 -0.00806 2.13898 A42 2.05173 0.01687 0.00000 0.00692 0.00691 2.05864 A43 2.08429 0.00280 0.00000 0.00115 0.00114 2.08543 A44 2.11465 0.00072 0.00000 0.00029 0.00032 2.11497 A45 2.09364 -0.00503 0.00000 -0.00206 -0.00208 2.09156 A46 2.07485 0.00431 0.00000 0.00177 0.00175 2.07661 A47 2.05367 0.02113 0.00000 0.00866 0.00868 2.06235 A48 2.12138 -0.01394 0.00000 -0.00571 -0.00572 2.11566 A49 2.10794 -0.00719 0.00000 -0.00295 -0.00296 2.10499 A50 2.08661 0.00095 0.00000 0.00039 0.00039 2.08700 A51 2.07468 0.00285 0.00000 0.00117 0.00117 2.07585 A52 2.08721 -0.00458 0.00000 -0.00188 -0.00188 2.08533 D1 -3.10852 -0.00546 0.00000 -0.00224 -0.00224 -3.11076 D2 1.09300 -0.00528 0.00000 -0.00217 -0.00217 1.09084 D3 -0.99723 -0.00589 0.00000 -0.00241 -0.00242 -0.99964 D4 -1.08051 0.00405 0.00000 0.00166 0.00166 -1.07885 D5 3.12101 0.00423 0.00000 0.00174 0.00174 3.12275 D6 1.03078 0.00363 0.00000 0.00149 0.00149 1.03227 D7 1.00004 0.00165 0.00000 0.00068 0.00068 1.00072 D8 -1.08162 0.00183 0.00000 0.00075 0.00075 -1.08087 D9 3.11133 0.00123 0.00000 0.00050 0.00050 3.11184 D10 -1.08215 0.00021 0.00000 0.00009 0.00008 -1.08207 D11 3.06213 0.00378 0.00000 0.00155 0.00156 3.06369 D12 1.08904 -0.00381 0.00000 -0.00156 -0.00156 1.08748 D13 1.58854 0.00223 0.00000 0.00091 0.00091 1.58945 D14 -1.45547 0.00241 0.00000 0.00099 0.00099 -1.45448 D15 -2.56086 -0.00252 0.00000 -0.00103 -0.00104 -2.56189 D16 0.67832 -0.00233 0.00000 -0.00096 -0.00096 0.67736 D17 -0.53183 0.00230 0.00000 0.00094 0.00094 -0.53089 D18 2.70734 0.00249 0.00000 0.00102 0.00102 2.70837 D19 3.10408 0.00008 0.00000 0.00003 0.00004 3.10412 D20 0.01270 -0.00033 0.00000 -0.00014 -0.00013 0.01257 D21 -0.04722 -0.00015 0.00000 -0.00006 -0.00006 -0.04728 D22 -3.13860 -0.00056 0.00000 -0.00023 -0.00023 -3.13883 D23 3.13052 0.00367 0.00000 0.00151 0.00149 3.13202 D24 0.00624 -0.00214 0.00000 -0.00088 -0.00086 0.00538 D25 -0.00084 0.00385 0.00000 0.00158 0.00157 0.00073 D26 -3.12512 -0.00197 0.00000 -0.00081 -0.00078 -3.12591 D27 -3.12186 0.00170 0.00000 0.00070 0.00070 -3.12116 D28 0.08383 -0.00323 0.00000 -0.00132 -0.00133 0.08251 D29 -0.02906 0.00203 0.00000 0.00083 0.00084 -0.02822 D30 -3.10655 -0.00290 0.00000 -0.00119 -0.00119 -3.10774 D31 -3.11363 0.00225 0.00000 0.00092 0.00093 -3.11270 D32 -0.07246 0.00219 0.00000 0.00090 0.00090 -0.07156 D33 0.09507 -0.00354 0.00000 -0.00145 -0.00145 0.09362 D34 3.13623 -0.00360 0.00000 -0.00148 -0.00147 3.13476 D35 3.07748 0.00000 0.00000 0.00000 0.00001 3.07749 D36 -0.01516 0.00037 0.00000 0.00015 0.00016 -0.01500 D37 0.03549 0.00126 0.00000 0.00052 0.00053 0.03601 D38 -3.05716 0.00163 0.00000 0.00067 0.00068 -3.05648 D39 0.00430 -0.00422 0.00000 -0.00173 -0.00174 0.00257 D40 3.13057 -0.00024 0.00000 -0.00010 -0.00008 3.13050 D41 3.09429 -0.00530 0.00000 -0.00217 -0.00218 3.09211 D42 -0.06262 -0.00132 0.00000 -0.00054 -0.00052 -0.06314 D43 2.75325 -0.01007 0.00000 -0.00413 -0.00413 2.74913 D44 -0.40828 -0.00678 0.00000 -0.00278 -0.00278 -0.41105 D45 -0.37162 -0.01496 0.00000 -0.00613 -0.00613 -0.37775 D46 2.75004 -0.01167 0.00000 -0.00478 -0.00479 2.74525 D47 3.08787 0.00018 0.00000 0.00007 0.00010 3.08797 D48 -0.11345 -0.00266 0.00000 -0.00109 -0.00108 -0.11452 D49 -0.03531 -0.00213 0.00000 -0.00087 -0.00087 -0.03619 D50 3.04655 -0.00498 0.00000 -0.00204 -0.00205 3.04450 D51 -3.07370 -0.00215 0.00000 -0.00088 -0.00086 -3.07456 D52 0.04735 -0.00221 0.00000 -0.00091 -0.00089 0.04645 D53 0.04687 0.00218 0.00000 0.00089 0.00090 0.04776 D54 -3.11527 0.00212 0.00000 0.00087 0.00086 -3.11440 D55 0.00350 0.00111 0.00000 0.00046 0.00046 0.00396 D56 -3.12156 0.00024 0.00000 0.00010 0.00010 -3.12146 D57 -3.07551 0.00265 0.00000 0.00109 0.00109 -3.07442 D58 0.08262 0.00178 0.00000 0.00073 0.00073 0.08335 D59 0.01623 0.00061 0.00000 0.00025 0.00025 0.01648 D60 3.14070 -0.00053 0.00000 -0.00022 -0.00022 3.14048 D61 3.14013 0.00160 0.00000 0.00066 0.00066 3.14079 D62 -0.01859 0.00046 0.00000 0.00019 0.00019 -0.01840 D63 -0.16581 -0.00145 0.00000 -0.00059 -0.00059 -0.16640 D64 -3.02650 0.00239 0.00000 0.00098 0.00098 -3.02552 D65 2.99394 -0.00260 0.00000 -0.00107 -0.00107 2.99287 D66 0.13325 0.00124 0.00000 0.00051 0.00051 0.13376 D67 -0.00335 -0.00102 0.00000 -0.00042 -0.00042 -0.00377 D68 3.12799 -0.00107 0.00000 -0.00044 -0.00044 3.12755 D69 -3.12751 0.00001 0.00000 0.00000 -0.00000 -3.12751 D70 0.00383 -0.00004 0.00000 -0.00002 -0.00002 0.00381 D71 -0.02851 -0.00061 0.00000 -0.00025 -0.00025 -0.02876 D72 3.13346 -0.00046 0.00000 -0.00019 -0.00018 3.13328 D73 3.12323 -0.00051 0.00000 -0.00021 -0.00021 3.12302 D74 0.00201 -0.00036 0.00000 -0.00015 -0.00014 0.00187 Item Value Threshold Converged? Maximum Force 0.121965 0.000450 NO RMS Force 0.021540 0.000300 NO Maximum Displacement 0.230035 0.001800 NO RMS Displacement 0.059018 0.001200 NO Predicted change in Energy=-2.733967D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 6.718783 -5.103075 2.095693 2 6 0 6.870033 -4.883501 3.616142 3 8 0 6.267858 -6.417395 1.767863 4 8 0 2.970588 -1.820436 0.018355 5 6 0 3.742183 -2.587422 0.479136 6 7 0 5.041130 -2.318185 0.481883 7 6 0 6.083373 -3.044222 0.995028 8 8 0 7.186612 -2.649882 0.930973 9 7 0 5.718324 -4.261790 1.495945 10 6 0 4.377908 -4.662545 1.548130 11 6 0 3.387460 -3.886975 1.070979 12 1 0 7.643530 -4.881414 1.589918 13 1 0 7.182286 -3.870619 3.822849 14 1 0 7.620578 -5.556633 4.005685 15 1 0 5.321641 -1.442632 0.090134 16 1 0 4.186293 -5.591402 2.027210 17 6 0 2.009774 -4.433525 1.172969 18 1 0 5.927308 -5.079999 4.110979 19 1 0 6.902589 -7.046118 2.063464 20 6 0 1.926137 -5.773332 1.295785 21 6 0 0.668132 -6.455458 1.470823 22 6 0 -0.394481 -5.706165 1.500181 23 6 0 -0.338868 -4.291654 1.348750 24 6 0 0.823617 -3.661052 1.171438 25 1 0 2.840064 -6.325991 1.199946 26 1 0 -1.345544 -6.186766 1.628308 27 1 0 -1.245822 -3.716016 1.367172 28 1 0 0.854014 -2.600161 1.051234 29 7 0 0.670394 -7.835700 1.613839 30 1 0 1.489908 -8.332646 1.456331 31 1 0 -0.179798 -8.308287 1.633858 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.543650 0.000000 3 O 1.427671 2.476203 0.000000 4 O 5.398149 6.126345 5.921554 0.000000 5 C 4.219231 4.989612 4.765348 1.181501 0.000000 6 N 3.629671 4.444020 4.467900 2.179394 1.326560 7 C 2.419522 3.297275 3.465488 3.484390 2.440489 8 O 2.755647 3.507051 3.967197 4.392688 3.474500 9 N 1.438185 2.491624 2.241107 3.961507 2.782543 10 C 2.444092 3.245948 2.588376 3.521128 2.419303 11 C 3.691430 4.427102 3.896841 2.356349 1.471375 12 H 1.077079 2.168844 2.069632 5.803084 4.660123 13 H 2.171832 1.079889 3.397826 6.034553 4.966017 14 H 2.160329 1.080819 2.752928 7.174983 6.024510 15 H 4.401490 5.164284 5.334639 2.382298 1.989110 16 H 2.580050 3.198169 2.254426 4.442254 3.408469 17 C 4.845047 5.458359 4.735073 3.014055 2.625022 18 H 2.165259 1.082685 2.719338 6.009702 4.917113 19 H 1.951984 2.662476 0.941040 6.852069 5.690187 20 C 4.904951 5.533350 4.414545 4.283467 3.756988 21 C 6.231354 6.748112 5.607727 5.375350 5.039338 22 C 7.163580 7.610994 6.705539 5.349616 5.280254 23 C 7.143302 7.580211 6.952932 4.339282 4.507284 24 C 6.138945 6.635518 6.131305 3.054006 3.185905 25 H 4.164414 4.915224 3.475724 4.659744 3.912835 26 H 8.150227 8.552525 7.618172 6.347108 6.337258 27 H 8.117241 8.502234 7.994584 4.815666 5.190618 28 H 6.461501 6.927112 6.662923 2.480866 2.944313 29 N 6.654505 7.152637 5.776410 6.634747 6.186102 30 H 6.178999 6.745896 5.156940 6.831475 6.247819 31 H 7.620833 8.084474 6.720543 7.391008 7.031615 6 7 8 9 10 6 N 0.000000 7 C 1.369934 0.000000 8 O 2.216934 1.173346 0.000000 9 N 2.294453 1.366255 2.252401 0.000000 10 C 2.659468 2.415264 3.510058 1.400015 0.000000 11 C 2.354307 2.825589 3.997944 2.398752 1.345426 12 H 3.817116 2.482591 2.371227 2.024644 3.273215 13 H 4.261063 3.144379 3.138976 2.776812 3.696760 14 H 5.436753 4.211801 4.253397 3.404994 4.165799 15 H 0.999373 1.991019 2.375411 3.175109 3.658445 16 H 3.719238 3.339527 4.342371 2.096957 1.062548 17 C 3.760503 4.307672 5.480839 3.726547 2.408580 18 H 4.645780 3.725306 4.195683 2.748007 3.023757 19 H 5.321633 4.222303 4.548637 3.078481 3.510129 20 C 4.722675 4.982079 6.128754 4.087236 2.703462 21 C 6.100667 6.417768 7.567326 5.506110 4.121038 22 C 6.485461 7.021661 8.193768 6.281132 4.885401 23 C 5.795724 6.551824 7.713806 6.059054 4.735535 24 C 4.479530 5.298739 6.447324 4.942099 3.711855 25 H 4.628479 4.618556 5.699000 3.554282 2.291997 26 H 7.554456 8.091072 9.262478 7.322655 5.923477 27 H 6.501033 7.369321 8.510749 6.986685 5.705699 28 H 4.235046 5.248481 6.333935 5.159486 4.113170 29 N 7.129350 7.255449 8.355843 6.186140 4.880461 30 H 7.052266 7.019982 8.063636 5.869662 4.671039 31 H 8.029101 8.206449 9.315342 7.154090 5.837078 11 12 13 14 15 11 C 0.000000 12 H 4.401402 0.000000 13 H 4.687619 2.494079 0.000000 14 H 5.414753 2.508461 1.751620 0.000000 15 H 3.267710 4.411999 4.826000 6.127125 0.000000 16 H 2.111299 3.556374 3.893763 3.963570 4.717369 17 C 1.485644 5.666891 5.838974 6.384887 4.591997 18 H 4.137117 3.056240 1.766520 1.762223 5.455682 19 H 4.829218 2.336490 3.641080 2.550744 6.147559 20 C 2.396736 5.794015 6.134613 6.310085 5.633649 21 C 3.761878 7.151781 7.392403 7.454523 6.977813 22 C 4.218619 8.080711 8.134582 8.398874 7.269113 23 C 3.758516 8.007787 7.928821 8.486004 6.460837 24 C 2.575737 6.940866 6.892501 7.604266 5.130578 25 H 2.503013 5.031120 5.635900 5.596195 5.589016 26 H 5.291595 9.083439 9.105187 9.297329 8.326112 27 H 4.645886 8.968185 8.779935 9.432002 7.066164 28 H 2.841589 7.182745 7.024454 7.953358 4.714158 29 N 4.823855 7.573177 7.937654 7.695462 8.051528 30 H 4.849040 7.056621 7.610076 7.196566 8.001310 31 H 5.708780 8.541069 8.870449 8.604826 8.932309 16 17 18 19 20 16 H 0.000000 17 C 2.609146 0.000000 18 H 2.763107 4.939322 0.000000 19 H 3.081522 5.617674 3.001519 0.000000 20 C 2.382517 1.348022 4.941194 5.193687 0.000000 21 C 3.665189 2.444776 6.043280 6.290354 1.441704 22 C 4.612420 2.739913 6.868287 7.440429 2.330570 23 C 4.756757 2.359480 6.893211 7.780526 2.707106 24 C 3.970665 1.415515 6.058215 7.014861 2.385946 25 H 1.742504 2.066770 4.422407 4.215253 1.072324 26 H 5.578064 3.813049 7.764210 8.304188 3.314422 27 H 5.784513 3.339376 7.800174 8.830118 3.781398 28 H 4.583027 2.170673 6.422613 7.574721 3.358313 29 N 4.191575 3.682812 6.439312 6.298084 2.435449 30 H 3.887263 3.943818 6.108795 5.596505 2.601184 31 H 5.157417 4.474419 7.338577 7.206791 3.312892 21 22 23 24 25 21 C 0.000000 22 C 1.300557 0.000000 23 C 2.389770 1.423681 0.000000 24 C 2.814695 2.402982 1.334343 0.000000 25 H 2.192584 3.307054 3.777073 3.341971 0.000000 26 H 2.037618 1.073273 2.164024 3.360539 4.209773 27 H 3.343427 2.168679 1.074366 2.079401 4.851226 28 H 3.882515 3.377507 2.091084 1.068112 4.224727 29 N 1.387634 2.383652 3.694475 4.200819 2.675444 30 H 2.049234 3.232839 4.436847 4.727462 2.432142 31 H 2.044149 2.614383 4.029880 4.776763 3.638316 26 27 28 29 30 26 H 0.000000 27 H 2.486512 0.000000 28 H 4.246741 2.398803 0.000000 29 N 2.604457 4.550222 5.268882 0.000000 30 H 3.560079 5.367070 5.781855 0.971271 0.000000 31 H 2.420712 4.721915 5.830174 0.972916 1.679295 31 31 H 0.000000 Stoichiometry C12H13N3O3 Framework group C1[X(C12H13N3O3)] Deg. of freedom 87 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 -2.821787 1.539683 0.007788 2 6 0 -3.100027 1.942936 1.471627 3 8 0 -2.014828 2.491834 -0.685371 4 8 0 -0.013589 -3.063707 -0.242878 5 6 0 -0.568433 -2.021828 -0.192076 6 7 0 -1.890183 -1.956248 -0.283922 7 6 0 -2.718792 -0.867862 -0.209472 8 8 0 -3.883312 -0.985593 -0.291776 9 7 0 -2.060549 0.325491 -0.113159 10 6 0 -0.665780 0.388638 -0.009852 11 6 0 0.097837 -0.718643 -0.041283 12 1 0 -3.746522 1.370850 -0.518008 13 1 0 -3.685824 1.183784 1.968305 14 1 0 -3.656770 2.869110 1.491853 15 1 0 -2.379312 -2.821857 -0.385022 16 1 0 -0.251767 1.355518 0.140971 17 6 0 1.565725 -0.514861 0.063193 18 1 0 -2.164341 2.080871 1.998573 19 1 0 -2.467846 3.315921 -0.720186 20 6 0 2.004985 0.714187 -0.273934 21 6 0 3.391259 1.095075 -0.165857 22 6 0 4.207029 0.182512 0.273683 23 6 0 3.775736 -1.130858 0.614141 24 6 0 2.495396 -1.488849 0.499932 25 1 0 1.281765 1.390413 -0.685698 26 1 0 5.245711 0.437392 0.363621 27 1 0 4.489720 -1.854831 0.961058 28 1 0 2.183115 -2.479015 0.750762 29 7 0 3.758008 2.388194 -0.510626 30 1 0 3.113315 2.969218 -0.946689 31 1 0 4.702768 2.619511 -0.532712 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6873120 0.2797370 0.2096663 Standard basis: 6-31G(d) (6D, 7F) There are 296 symmetry adapted cartesian basis functions of A symmetry. There are 296 symmetry adapted basis functions of A symmetry. 296 basis functions, 556 primitive gaussians, 296 cartesian basis functions 65 alpha electrons 65 beta electrons nuclear repulsion energy 1309.7587170896 Hartrees. NAtoms= 31 NActive= 31 NUniq= 31 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= 296 RedAO= T EigKep= 3.45D-04 NBF= 296 NBsUse= 296 1.00D-06 EigRej= -1.00D+00 NBFU= 296 Initial guess from the checkpoint file: "gau.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999994 -0.001534 0.001169 -0.002942 Ang= -0.40 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -849.934814586 A.U. after 13 cycles NFock= 13 Conv=0.71D-08 -V/T= 2.0006 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 -0.000627686 -0.017708139 0.001539217 2 6 -0.005304211 -0.006020833 -0.016211012 3 8 0.009626986 0.017206786 0.008259370 4 8 -0.026351084 0.025387842 -0.014457440 5 6 -0.033070104 -0.033941152 0.010837366 6 7 0.050852269 0.015821898 0.001916637 7 6 -0.040164572 -0.018911800 -0.010772692 8 8 0.047086052 0.014068458 0.004937089 9 7 -0.020182080 -0.002209680 0.008130087 10 6 0.012841372 0.039844819 -0.003771341 11 6 0.007653718 -0.017048297 0.009791054 12 1 0.002017493 -0.001842298 0.000863114 13 1 0.000401445 0.002383823 -0.000898749 14 1 0.002011871 -0.002093355 0.002321366 15 1 -0.002231899 -0.000017905 -0.000333925 16 1 0.008881935 0.002800199 0.001877077 17 6 0.002258302 0.017970975 -0.006692266 18 1 -0.000305966 -0.000064466 0.001783992 19 1 0.005434824 -0.005813646 0.002606134 20 6 -0.020793978 -0.034329428 -0.002406851 21 6 0.097896203 -0.031752943 -0.005505018 22 6 -0.081113211 0.049373109 0.002473845 23 6 -0.023560336 -0.026728129 0.003563199 24 6 0.027269454 0.015606563 0.000782715 25 1 -0.010837866 -0.011174412 -0.001080676 26 1 -0.006581308 0.002707267 0.000418276 27 1 -0.002724755 -0.002836406 0.000408112 28 1 0.002886116 0.002209520 -0.000792209 29 7 -0.003055818 0.034607207 0.008428722 30 1 0.015973145 -0.013691948 -0.005921339 31 1 -0.016186312 -0.013803627 -0.002093851 ------------------------------------------------------------------- Cartesian Forces: Max 0.097896203 RMS 0.021176842 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.084149787 RMS 0.013810978 Search for a local minimum. Step number 39 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 6 34 33 39 32 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 -1 1 1 0 1 1 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.05204144 RMS(Int)= 0.00034707 Iteration 2 RMS(Cart)= 0.00082681 RMS(Int)= 0.00000825 Iteration 3 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000825 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91708 -0.01395 0.00000 -0.00829 -0.00829 2.90879 R2 2.69791 -0.01774 0.00000 -0.01054 -0.01054 2.68737 R3 2.71778 0.01749 0.00000 0.01039 0.01039 2.72817 R4 2.03538 0.00095 0.00000 0.00056 0.00056 2.03595 R5 2.04069 0.00218 0.00000 0.00130 0.00130 2.04199 R6 2.04245 0.00354 0.00000 0.00210 0.00210 2.04455 R7 2.04598 0.00109 0.00000 0.00065 0.00065 2.04663 R8 1.77831 0.00837 0.00000 0.00497 0.00497 1.78328 R9 2.23271 0.03933 0.00000 0.02337 0.02337 2.25608 R10 2.50683 0.05239 0.00000 0.03113 0.03113 2.53796 R11 2.78049 0.00278 0.00000 0.00165 0.00165 2.78215 R12 2.58880 0.00297 0.00000 0.00177 0.00176 2.59056 R13 1.88854 -0.00051 0.00000 -0.00030 -0.00030 1.88824 R14 2.21730 0.04873 0.00000 0.02896 0.02896 2.24626 R15 2.58185 0.00155 0.00000 0.00092 0.00092 2.58277 R16 2.64564 -0.00741 0.00000 -0.00440 -0.00440 2.64124 R17 2.54249 0.00062 0.00000 0.00037 0.00037 2.54286 R18 2.00793 -0.00320 0.00000 -0.00190 -0.00190 2.00602 R19 2.80746 0.02100 0.00000 0.01248 0.01248 2.81994 R20 2.54739 0.03796 0.00000 0.02255 0.02253 2.56993 R21 2.67494 0.00750 0.00000 0.00445 0.00445 2.67939 R22 2.72443 -0.01675 0.00000 -0.00995 -0.00997 2.71446 R23 2.02640 -0.00338 0.00000 -0.00201 -0.00201 2.02439 R24 2.45770 0.08415 0.00000 0.05000 0.05000 2.50770 R25 2.62225 -0.00704 0.00000 -0.00418 -0.00418 2.61807 R26 2.69037 -0.01917 0.00000 -0.01139 -0.01137 2.67900 R27 2.02819 0.00467 0.00000 0.00277 0.00277 2.03097 R28 2.52154 0.03484 0.00000 0.02070 0.02072 2.54226 R29 2.03026 0.00079 0.00000 0.00047 0.00047 2.03073 R30 2.01844 0.00237 0.00000 0.00141 0.00141 2.01985 R31 1.83544 0.02144 0.00000 0.01274 0.01274 1.84818 R32 1.83854 0.02081 0.00000 0.01236 0.01236 1.85091 A1 1.96934 -0.00800 0.00000 -0.00476 -0.00475 1.96459 A2 1.97763 -0.00673 0.00000 -0.00400 -0.00399 1.97364 A3 1.92743 0.00306 0.00000 0.00182 0.00181 1.92925 A4 1.79573 0.01432 0.00000 0.00851 0.00851 1.80424 A5 1.93137 -0.00181 0.00000 -0.00108 -0.00108 1.93028 A6 1.85568 0.00001 0.00000 0.00001 0.00000 1.85569 A7 1.92867 -0.00262 0.00000 -0.00155 -0.00155 1.92712 A8 1.91182 0.00160 0.00000 0.00095 0.00095 1.91277 A9 1.91670 0.00217 0.00000 0.00129 0.00129 1.91799 A10 1.89059 0.00035 0.00000 0.00021 0.00021 1.89080 A11 1.91189 -0.00004 0.00000 -0.00002 -0.00002 1.91187 A12 1.90381 -0.00148 0.00000 -0.00088 -0.00088 1.90293 A13 1.90699 0.00052 0.00000 0.00031 0.00031 1.90730 A14 2.10427 0.00163 0.00000 0.00097 0.00097 2.10524 A15 2.18069 -0.00011 0.00000 -0.00007 -0.00007 2.18063 A16 1.99818 -0.00151 0.00000 -0.00090 -0.00090 1.99728 A17 2.26292 -0.00615 0.00000 -0.00365 -0.00366 2.25926 A18 2.03963 0.00101 0.00000 0.00060 0.00060 2.04023 A19 1.97970 0.00515 0.00000 0.00306 0.00306 1.98276 A20 2.11388 0.00748 0.00000 0.00444 0.00444 2.11832 A21 1.98926 -0.00221 0.00000 -0.00131 -0.00132 1.98794 A22 2.17821 -0.00500 0.00000 -0.00297 -0.00297 2.17524 A23 2.08097 -0.01024 0.00000 -0.00608 -0.00609 2.07488 A24 2.07492 0.00829 0.00000 0.00492 0.00492 2.07984 A25 2.12302 0.00193 0.00000 0.00115 0.00115 2.12417 A26 2.12538 0.01859 0.00000 0.01104 0.01105 2.13643 A27 2.02606 -0.01793 0.00000 -0.01065 -0.01066 2.01540 A28 2.13066 -0.00063 0.00000 -0.00038 -0.00038 2.13028 A29 2.06498 -0.01049 0.00000 -0.00623 -0.00623 2.05875 A30 2.18475 -0.03584 0.00000 -0.02129 -0.02130 2.16345 A31 2.03337 0.04637 0.00000 0.02755 0.02755 2.06092 A32 2.01466 0.04695 0.00000 0.02789 0.02791 2.04257 A33 2.18491 -0.03998 0.00000 -0.02375 -0.02374 2.16117 A34 2.08346 -0.00694 0.00000 -0.00413 -0.00415 2.07931 A35 2.13584 -0.00167 0.00000 -0.00099 -0.00103 2.13481 A36 2.03893 0.01588 0.00000 0.00944 0.00945 2.04838 A37 2.10679 -0.01426 0.00000 -0.00847 -0.00846 2.09833 A38 2.02984 0.01049 0.00000 0.00624 0.00622 2.03606 A39 2.07340 -0.00181 0.00000 -0.00108 -0.00107 2.07233 A40 2.17982 -0.00867 0.00000 -0.00515 -0.00514 2.17468 A41 2.13898 -0.01557 0.00000 -0.00925 -0.00923 2.12975 A42 2.05864 0.01324 0.00000 0.00787 0.00786 2.06649 A43 2.08543 0.00232 0.00000 0.00138 0.00137 2.08680 A44 2.11497 0.00090 0.00000 0.00053 0.00057 2.11554 A45 2.09156 -0.00438 0.00000 -0.00260 -0.00262 2.08894 A46 2.07661 0.00349 0.00000 0.00207 0.00205 2.07866 A47 2.06235 0.01276 0.00000 0.00758 0.00760 2.06995 A48 2.11566 -0.00926 0.00000 -0.00550 -0.00551 2.11015 A49 2.10499 -0.00349 0.00000 -0.00208 -0.00208 2.10291 A50 2.08700 0.00085 0.00000 0.00051 0.00051 2.08751 A51 2.07585 0.00287 0.00000 0.00170 0.00170 2.07755 A52 2.08533 -0.00450 0.00000 -0.00267 -0.00267 2.08266 D1 -3.11076 -0.00470 0.00000 -0.00279 -0.00280 -3.11356 D2 1.09084 -0.00452 0.00000 -0.00269 -0.00269 1.08815 D3 -0.99964 -0.00503 0.00000 -0.00299 -0.00299 -1.00263 D4 -1.07885 0.00359 0.00000 0.00213 0.00214 -1.07671 D5 3.12275 0.00377 0.00000 0.00224 0.00224 3.12499 D6 1.03227 0.00327 0.00000 0.00194 0.00194 1.03421 D7 1.00072 0.00126 0.00000 0.00075 0.00075 1.00147 D8 -1.08087 0.00144 0.00000 0.00086 0.00086 -1.08001 D9 3.11184 0.00094 0.00000 0.00056 0.00056 3.11239 D10 -1.08207 0.00008 0.00000 0.00005 0.00004 -1.08203 D11 3.06369 0.00331 0.00000 0.00197 0.00197 3.06566 D12 1.08748 -0.00324 0.00000 -0.00192 -0.00192 1.08555 D13 1.58945 0.00180 0.00000 0.00107 0.00107 1.59052 D14 -1.45448 0.00195 0.00000 0.00116 0.00116 -1.45331 D15 -2.56189 -0.00223 0.00000 -0.00132 -0.00133 -2.56323 D16 0.67736 -0.00207 0.00000 -0.00123 -0.00124 0.67612 D17 -0.53089 0.00206 0.00000 0.00122 0.00123 -0.52967 D18 2.70837 0.00221 0.00000 0.00132 0.00132 2.70968 D19 3.10412 0.00035 0.00000 0.00021 0.00021 3.10433 D20 0.01257 -0.00017 0.00000 -0.00010 -0.00010 0.01248 D21 -0.04728 0.00040 0.00000 0.00024 0.00024 -0.04704 D22 -3.13883 -0.00012 0.00000 -0.00007 -0.00007 -3.13890 D23 3.13202 0.00260 0.00000 0.00155 0.00154 3.13355 D24 0.00538 -0.00099 0.00000 -0.00059 -0.00057 0.00481 D25 0.00073 0.00254 0.00000 0.00151 0.00150 0.00223 D26 -3.12591 -0.00106 0.00000 -0.00063 -0.00061 -3.12652 D27 -3.12116 0.00161 0.00000 0.00096 0.00096 -3.12020 D28 0.08251 -0.00275 0.00000 -0.00164 -0.00164 0.08087 D29 -0.02822 0.00203 0.00000 0.00120 0.00121 -0.02701 D30 -3.10774 -0.00234 0.00000 -0.00139 -0.00139 -3.10913 D31 -3.11270 0.00158 0.00000 0.00094 0.00094 -3.11176 D32 -0.07156 0.00176 0.00000 0.00104 0.00105 -0.07051 D33 0.09362 -0.00349 0.00000 -0.00207 -0.00207 0.09155 D34 3.13476 -0.00331 0.00000 -0.00197 -0.00196 3.13280 D35 3.07749 -0.00002 0.00000 -0.00001 -0.00000 3.07748 D36 -0.01500 -0.00042 0.00000 -0.00025 -0.00024 -0.01525 D37 0.03601 0.00084 0.00000 0.00050 0.00050 0.03652 D38 -3.05648 0.00043 0.00000 0.00025 0.00026 -3.05622 D39 0.00257 -0.00301 0.00000 -0.00179 -0.00179 0.00078 D40 3.13050 -0.00038 0.00000 -0.00023 -0.00021 3.13029 D41 3.09211 -0.00301 0.00000 -0.00179 -0.00179 3.09032 D42 -0.06314 -0.00039 0.00000 -0.00023 -0.00021 -0.06335 D43 2.74913 -0.00639 0.00000 -0.00380 -0.00380 2.74533 D44 -0.41105 -0.00463 0.00000 -0.00275 -0.00275 -0.41381 D45 -0.37775 -0.00950 0.00000 -0.00565 -0.00565 -0.38340 D46 2.74525 -0.00775 0.00000 -0.00460 -0.00461 2.74065 D47 3.08797 0.00016 0.00000 0.00010 0.00011 3.08808 D48 -0.11452 -0.00130 0.00000 -0.00077 -0.00076 -0.11529 D49 -0.03619 -0.00106 0.00000 -0.00063 -0.00063 -0.03682 D50 3.04450 -0.00253 0.00000 -0.00150 -0.00151 3.04300 D51 -3.07456 -0.00148 0.00000 -0.00088 -0.00086 -3.07543 D52 0.04645 -0.00111 0.00000 -0.00066 -0.00065 0.04580 D53 0.04776 0.00085 0.00000 0.00051 0.00051 0.04827 D54 -3.11440 0.00121 0.00000 0.00072 0.00072 -3.11369 D55 0.00396 0.00077 0.00000 0.00046 0.00046 0.00442 D56 -3.12146 0.00016 0.00000 0.00010 0.00010 -3.12136 D57 -3.07442 0.00125 0.00000 0.00074 0.00074 -3.07368 D58 0.08335 0.00064 0.00000 0.00038 0.00038 0.08373 D59 0.01648 0.00013 0.00000 0.00007 0.00007 0.01655 D60 3.14048 -0.00044 0.00000 -0.00026 -0.00026 3.14022 D61 3.14079 0.00086 0.00000 0.00051 0.00051 3.14130 D62 -0.01840 0.00030 0.00000 0.00018 0.00018 -0.01822 D63 -0.16640 -0.00154 0.00000 -0.00091 -0.00091 -0.16732 D64 -3.02552 0.00226 0.00000 0.00134 0.00134 -3.02417 D65 2.99287 -0.00240 0.00000 -0.00142 -0.00142 2.99145 D66 0.13376 0.00140 0.00000 0.00083 0.00083 0.13459 D67 -0.00377 -0.00063 0.00000 -0.00037 -0.00038 -0.00415 D68 3.12755 -0.00052 0.00000 -0.00031 -0.00031 3.12724 D69 -3.12751 -0.00016 0.00000 -0.00010 -0.00010 -3.12761 D70 0.00381 -0.00005 0.00000 -0.00003 -0.00003 0.00378 D71 -0.02876 0.00004 0.00000 0.00002 0.00003 -0.02874 D72 3.13328 -0.00024 0.00000 -0.00015 -0.00014 3.13313 D73 3.12302 -0.00002 0.00000 -0.00001 -0.00001 3.12300 D74 0.00187 -0.00031 0.00000 -0.00018 -0.00018 0.00169 Item Value Threshold Converged? Maximum Force 0.084150 0.000450 NO RMS Force 0.013811 0.000300 NO Maximum Displacement 0.201780 0.001800 NO RMS Displacement 0.052440 0.001200 NO Predicted change in Energy=-1.387111D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 6.765361 -5.080262 2.099166 2 6 0 6.912767 -4.854989 3.614706 3 8 0 6.349396 -6.402656 1.782003 4 8 0 2.926913 -1.858458 0.032197 5 6 0 3.723817 -2.618576 0.493155 6 7 0 5.033489 -2.321106 0.491277 7 6 0 6.088914 -3.032260 1.000801 8 8 0 7.201619 -2.618936 0.937684 9 7 0 5.742063 -4.255844 1.501319 10 6 0 4.410308 -4.676538 1.555832 11 6 0 3.397219 -3.926571 1.084766 12 1 0 7.683889 -4.839520 1.590157 13 1 0 7.202088 -3.833832 3.817618 14 1 0 7.679702 -5.510178 4.006002 15 1 0 5.296353 -1.440045 0.100050 16 1 0 4.245246 -5.608644 2.036252 17 6 0 2.013244 -4.476620 1.178894 18 1 0 5.975567 -5.071690 4.112347 19 1 0 7.002722 -7.014789 2.080291 20 6 0 1.891015 -5.826210 1.293431 21 6 0 0.617758 -6.470839 1.456527 22 6 0 -0.449291 -5.682475 1.485913 23 6 0 -0.348709 -4.275575 1.343485 24 6 0 0.843523 -3.675309 1.175818 25 1 0 2.783540 -6.411180 1.199579 26 1 0 -1.416488 -6.135562 1.605540 27 1 0 -1.239000 -3.673984 1.359780 28 1 0 0.905231 -2.614338 1.061867 29 7 0 0.581365 -7.849300 1.590370 30 1 0 1.392952 -8.371668 1.432357 31 1 0 -0.286576 -8.303046 1.601813 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.539265 0.000000 3 O 1.422093 2.464033 0.000000 4 O 5.420892 6.140082 5.951886 0.000000 5 C 4.229676 4.991495 4.782683 1.193867 0.000000 6 N 3.632854 4.439376 4.478464 2.205099 1.343031 7 C 2.420392 3.291440 3.469539 3.509168 2.454083 8 O 2.756354 3.499974 3.969345 4.435240 3.506097 9 N 1.443685 2.489162 2.248653 3.978800 2.787536 10 C 2.450404 3.245475 2.605898 3.530368 2.415732 11 C 3.701944 4.429631 3.915672 2.367737 1.472250 12 H 1.077377 2.166487 2.064236 5.826044 4.670992 13 H 2.167347 1.080574 3.386690 6.042238 4.962587 14 H 2.157979 1.081931 2.740877 7.191328 6.029136 15 H 4.405182 5.160179 5.344659 2.407057 2.004080 16 H 2.575680 3.189856 2.263304 4.451756 3.404929 17 C 4.877899 5.484676 4.782841 3.000745 2.616987 18 H 2.162578 1.083028 2.709562 6.022190 4.917997 19 H 1.949126 2.650897 0.943671 6.884377 5.709369 20 C 4.996489 5.616901 4.521964 4.290321 3.780016 21 C 6.335591 6.848054 5.741277 5.351165 5.041391 22 C 7.265669 7.708203 6.843134 5.304257 5.271421 23 C 7.199206 7.630413 7.041406 4.276871 4.478189 24 C 6.155862 6.646469 6.174182 2.991543 3.143057 25 H 4.293658 5.030416 3.613118 4.702192 3.970768 26 H 8.264380 8.663319 7.772479 6.295566 6.326873 27 H 8.160521 8.539952 8.075128 4.734284 5.147279 28 H 6.441886 6.901304 6.671498 2.391395 2.875392 29 N 6.794722 7.290438 5.949763 6.619644 6.199948 30 H 6.335674 6.899133 5.344679 6.836329 6.277986 31 H 7.769396 8.232337 6.905076 7.370408 7.044542 6 7 8 9 10 6 N 0.000000 7 C 1.370867 0.000000 8 O 2.233555 1.188669 0.000000 9 N 2.294662 1.366742 2.264390 0.000000 10 C 2.658889 2.414422 3.522394 1.397686 0.000000 11 C 2.367937 2.837616 4.025544 2.404210 1.345623 12 H 3.817664 2.481425 2.364170 2.029596 3.277816 13 H 4.249201 3.133071 3.125699 2.770381 3.690510 14 H 5.433776 4.207365 4.242926 3.406059 4.169800 15 H 0.999212 1.993654 2.391956 3.176624 3.657768 16 H 3.717012 3.333021 4.345728 2.087266 1.061541 17 C 3.773716 4.327699 5.516195 3.749238 2.434741 18 H 4.643853 3.722075 4.194960 2.745468 3.023566 19 H 5.332307 4.226213 4.546277 3.088081 3.530309 20 C 4.775390 5.051153 6.214152 4.164113 2.781625 21 C 6.136015 6.478045 7.645495 5.582715 4.196762 22 C 6.507609 7.071570 8.259677 6.353611 4.963113 23 C 5.789151 6.565536 7.740581 6.092848 4.780597 24 C 4.456263 5.287559 6.449653 4.943548 3.724087 25 H 4.721511 4.730974 5.828304 3.672788 2.404635 26 H 7.575873 8.144154 9.331905 7.401962 6.006893 27 H 6.475238 7.364714 8.516769 7.006699 5.740926 28 H 4.177807 5.200861 6.297615 5.126656 4.096613 29 N 7.182642 7.340611 8.462297 6.289169 4.972767 30 H 7.123794 7.123734 8.190192 5.988282 4.772176 31 H 8.082078 8.293930 9.424609 7.261847 5.934171 11 12 13 14 15 11 C 0.000000 12 H 4.411851 0.000000 13 H 4.685521 2.491009 0.000000 14 H 5.420433 2.507212 1.753208 0.000000 15 H 3.280120 4.413295 4.814806 6.123953 0.000000 16 H 2.110413 3.551734 3.881512 3.960442 4.714968 17 C 1.492247 5.697108 5.856632 6.416349 4.600380 18 H 4.138287 3.055112 1.767345 1.762855 5.454237 19 H 4.850547 2.331526 3.629950 2.535848 6.157176 20 C 2.433274 5.883791 6.208751 6.400533 5.679695 21 C 3.786411 7.253224 7.475423 7.569264 7.002726 22 C 4.247324 8.177411 8.209624 8.512407 7.275387 23 C 3.771037 8.056147 7.958078 8.548020 6.438407 24 C 2.567643 6.951091 6.887350 7.622994 5.097193 25 H 2.561848 5.161016 5.746339 5.714912 5.677621 26 H 5.321900 9.192215 9.190816 9.428361 8.329262 27 H 4.651233 9.001639 8.793094 9.482477 7.020559 28 H 2.816467 7.154071 6.980812 7.933933 4.646074 29 N 4.855149 7.713923 8.057207 7.854499 8.095105 30 H 4.888435 7.216430 7.747741 7.371228 8.065915 31 H 5.743798 8.690481 8.997986 8.777347 8.973582 16 17 18 19 20 16 H 0.000000 17 C 2.645444 0.000000 18 H 2.755449 4.965809 0.000000 19 H 3.095618 5.670071 2.993315 0.000000 20 C 2.478210 1.359946 5.019876 5.306733 0.000000 21 C 3.773345 2.449770 6.141426 6.438379 1.436430 22 C 4.727262 2.759063 6.967784 7.593473 2.352603 23 C 4.833366 2.376202 6.949595 7.879703 2.724581 24 C 4.006227 1.417871 6.075439 7.064413 2.395297 25 H 1.865655 2.082380 4.524101 4.352182 1.071261 26 H 5.702489 3.833690 7.877714 8.478297 3.336568 27 H 5.854698 3.354704 7.847305 8.922225 3.799141 28 H 4.590316 2.170134 6.407208 7.588185 3.367717 29 N 4.317797 3.687081 6.570609 6.493862 2.428219 30 H 4.016787 3.952267 6.250805 5.807792 2.597446 31 H 5.290175 4.484370 7.480567 7.417709 3.312358 21 22 23 24 25 21 C 0.000000 22 C 1.327017 0.000000 23 C 2.401254 1.417664 0.000000 24 C 2.818644 2.407538 1.345306 0.000000 25 H 2.181787 3.326289 3.793746 3.353986 0.000000 26 H 2.067068 1.074741 2.160642 3.368256 4.228594 27 H 3.358468 2.161848 1.074614 2.090633 4.868135 28 H 3.887287 3.380534 2.100329 1.068856 4.238281 29 N 1.385422 2.401727 3.701014 4.202711 2.659038 30 H 2.052965 3.260137 4.451884 4.735343 2.414836 31 H 2.048392 2.628175 4.036226 4.782734 3.628576 26 27 28 29 30 26 H 0.000000 27 H 2.480174 0.000000 28 H 4.252644 2.410256 0.000000 29 N 2.632213 4.560720 5.271531 0.000000 30 H 3.594874 5.385228 5.789818 0.978014 0.000000 31 H 2.444321 4.732220 5.837238 0.979458 1.689449 31 31 H 0.000000 Stoichiometry C12H13N3O3 Framework group C1[X(C12H13N3O3)] Deg. of freedom 87 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 -2.880878 1.515566 0.007952 2 6 0 -3.162909 1.904582 1.470300 3 8 0 -2.107558 2.492752 -0.677199 4 8 0 0.049136 -3.038046 -0.248362 5 6 0 -0.536226 -1.998813 -0.196756 6 7 0 -1.875619 -1.962802 -0.288758 7 6 0 -2.725305 -0.889674 -0.213211 8 8 0 -3.903353 -1.026298 -0.293646 9 7 0 -2.088001 0.315441 -0.115616 10 6 0 -0.696897 0.404601 -0.013598 11 6 0 0.099594 -0.679479 -0.046387 12 1 0 -3.802271 1.325132 -0.516940 13 1 0 -3.727205 1.127129 1.965052 14 1 0 -3.744106 2.816748 1.497460 15 1 0 -2.345505 -2.838855 -0.389567 16 1 0 -0.311958 1.382166 0.138256 17 6 0 1.573722 -0.471425 0.055880 18 1 0 -2.229452 2.064847 1.995584 19 1 0 -2.586253 3.305519 -0.705039 20 6 0 2.049299 0.757365 -0.280802 21 6 0 3.438867 1.101689 -0.163027 22 6 0 4.250621 0.154607 0.289815 23 6 0 3.781863 -1.141075 0.623349 24 6 0 2.482407 -1.465979 0.498047 25 1 0 1.353865 1.457030 -0.698463 26 1 0 5.296524 0.381653 0.387817 27 1 0 4.474735 -1.883717 0.974355 28 1 0 2.142848 -2.448774 0.745569 29 7 0 3.838687 2.383533 -0.504221 30 1 0 3.207554 2.984411 -0.948211 31 1 0 4.795011 2.594451 -0.521421 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6925209 0.2733742 0.2065541 Standard basis: 6-31G(d) (6D, 7F) There are 296 symmetry adapted cartesian basis functions of A symmetry. There are 296 symmetry adapted basis functions of A symmetry. 296 basis functions, 556 primitive gaussians, 296 cartesian basis functions 65 alpha electrons 65 beta electrons nuclear repulsion energy 1303.9872880357 Hartrees. NAtoms= 31 NActive= 31 NUniq= 31 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= 296 RedAO= T EigKep= 3.64D-04 NBF= 296 NBsUse= 296 1.00D-06 EigRej= -1.00D+00 NBFU= 296 Initial guess from the checkpoint file: "gau.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999995 -0.001495 0.000981 -0.002683 Ang= -0.37 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -849.948999541 A.U. after 13 cycles NFock= 13 Conv=0.90D-08 -V/T= 2.0011 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 -0.000610196 -0.015403441 0.000858123 2 6 -0.004206723 -0.004701257 -0.013708986 3 8 0.008624557 0.013365336 0.007190574 4 8 -0.005294586 0.008703941 -0.004248767 5 6 -0.032922287 -0.016877082 0.001913601 6 7 0.035449324 0.012625479 0.002101502 7 6 -0.016429877 -0.009652882 -0.012143237 8 8 0.016912467 0.004531753 0.005820705 9 7 -0.015910278 -0.001385940 0.007376506 10 6 0.007678618 0.034251966 -0.003739550 11 6 0.004861381 -0.015232559 0.007158403 12 1 0.001393372 -0.001096450 0.000875124 13 1 0.000283743 0.001843905 -0.000574240 14 1 0.001554450 -0.001530566 0.001959409 15 1 -0.002339940 0.000108653 -0.000376774 16 1 0.005403798 -0.000628861 0.001251521 17 6 -0.001234569 0.014620500 -0.004880451 18 1 -0.000129935 -0.000048031 0.001612687 19 1 0.003347262 -0.003461015 0.001590087 20 6 -0.018473388 -0.021099149 -0.002329217 21 6 0.070586603 -0.016268242 -0.004494030 22 6 -0.052553513 0.033082842 0.001449055 23 6 -0.015444953 -0.023084458 0.002146920 24 6 0.023461838 0.009096943 0.002392780 25 1 -0.005650435 -0.009155830 0.000115234 26 1 -0.004294720 0.002196776 0.000305587 27 1 -0.002129739 -0.002208592 0.000286406 28 1 0.002169288 0.000823931 -0.000505777 29 7 -0.003472683 0.026317956 0.007604684 30 1 0.009355143 -0.009914133 -0.004629010 31 1 -0.009984022 -0.009821493 -0.002378869 ------------------------------------------------------------------- Cartesian Forces: Max 0.070586603 RMS 0.014434897 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.051695225 RMS 0.008464601 Search for a local minimum. Step number 40 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 6 34 33 39 40 32 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 1 1 0 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.98310. Iteration 1 RMS(Cart)= 0.10171017 RMS(Int)= 0.00352341 Iteration 2 RMS(Cart)= 0.00475351 RMS(Int)= 0.00003153 Iteration 3 RMS(Cart)= 0.00001843 RMS(Int)= 0.00002922 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002922 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90879 -0.01143 -0.03418 0.00000 -0.03418 2.87461 R2 2.68737 -0.01467 -0.04585 0.00000 -0.04585 2.64152 R3 2.72817 0.01349 0.03514 0.00000 0.03514 2.76331 R4 2.03595 0.00053 0.00067 0.00000 0.00067 2.03662 R5 2.04199 0.00171 0.00470 0.00000 0.00470 2.04669 R6 2.04455 0.00274 0.00817 0.00000 0.00817 2.05273 R7 2.04663 0.00086 0.00294 0.00000 0.00294 2.04957 R8 1.78328 0.00507 0.00700 0.00000 0.00700 1.79028 R9 2.25608 0.01072 -0.00813 0.00000 -0.00813 2.24795 R10 2.53796 0.03356 0.08465 0.00000 0.08465 2.62261 R11 2.78215 0.00139 0.00262 0.00000 0.00262 2.78477 R12 2.59056 -0.00015 -0.01470 0.00000 -0.01469 2.57587 R13 1.88824 -0.00037 -0.00154 0.00000 -0.00154 1.88670 R14 2.24626 0.01710 0.01075 0.00000 0.01075 2.25701 R15 2.58277 -0.00022 0.00727 0.00000 0.00727 2.59004 R16 2.64124 -0.00858 -0.04150 0.00000 -0.04151 2.59974 R17 2.54286 -0.00362 -0.01034 0.00000 -0.01035 2.53251 R18 2.00602 0.00028 0.01033 0.00000 0.01033 2.01635 R19 2.81994 0.00879 0.00387 0.00000 0.00387 2.82381 R20 2.56993 0.02238 0.06639 0.00000 0.06640 2.63632 R21 2.67939 -0.00069 -0.04814 0.00000 -0.04814 2.63125 R22 2.71446 -0.01754 -0.08514 0.00000 -0.08514 2.62932 R23 2.02439 0.00028 0.00706 0.00000 0.00706 2.03145 R24 2.50770 0.05170 0.12665 0.00000 0.12665 2.63435 R25 2.61807 -0.00638 -0.01965 0.00000 -0.01965 2.59842 R26 2.67900 -0.01694 -0.07349 0.00000 -0.07349 2.60550 R27 2.03097 0.00297 0.00280 0.00000 0.00280 2.03377 R28 2.54226 0.02447 0.07677 0.00000 0.07676 2.61902 R29 2.03073 0.00053 0.00240 0.00000 0.00240 2.03313 R30 2.01985 0.00100 -0.00130 0.00000 -0.00130 2.01855 R31 1.84818 0.01381 0.02436 0.00000 0.02436 1.87254 R32 1.85091 0.01337 0.02170 0.00000 0.02170 1.87261 A1 1.96459 -0.00627 -0.01107 0.00000 -0.01108 1.95351 A2 1.97364 -0.00562 -0.02414 0.00000 -0.02414 1.94949 A3 1.92925 0.00238 -0.00437 0.00000 -0.00437 1.92488 A4 1.80424 0.01164 0.04526 0.00000 0.04526 1.84950 A5 1.93028 -0.00137 0.00351 0.00000 0.00351 1.93380 A6 1.85569 -0.00008 -0.00691 0.00000 -0.00690 1.84879 A7 1.92712 -0.00193 -0.00343 0.00000 -0.00343 1.92369 A8 1.91277 0.00140 0.01030 0.00000 0.01030 1.92307 A9 1.91799 0.00197 0.01298 0.00000 0.01298 1.93097 A10 1.89080 0.00012 -0.00480 0.00000 -0.00480 1.88600 A11 1.91187 -0.00021 -0.00493 0.00000 -0.00493 1.90694 A12 1.90293 -0.00138 -0.01063 0.00000 -0.01063 1.89231 A13 1.90730 0.00040 0.00226 0.00000 0.00226 1.90956 A14 2.10524 -0.00215 -0.03783 0.00000 -0.03783 2.06740 A15 2.18063 0.00372 0.04377 0.00000 0.04377 2.22440 A16 1.99728 -0.00157 -0.00592 0.00000 -0.00592 1.99136 A17 2.25926 -0.00531 -0.00712 0.00000 -0.00712 2.25214 A18 2.04023 0.00045 -0.02374 0.00000 -0.02375 2.01649 A19 1.98276 0.00488 0.03132 0.00000 0.03132 2.01408 A20 2.11832 0.00499 0.02254 0.00000 0.02255 2.14087 A21 1.98794 0.00011 -0.00053 0.00000 -0.00052 1.98743 A22 2.17524 -0.00486 -0.02041 0.00000 -0.02040 2.15484 A23 2.07488 -0.00726 -0.01690 0.00000 -0.01690 2.05799 A24 2.07984 0.00735 0.02706 0.00000 0.02706 2.10690 A25 2.12417 -0.00010 -0.00817 0.00000 -0.00818 2.11599 A26 2.13643 0.01370 0.05082 0.00000 0.05082 2.18725 A27 2.01540 -0.01238 -0.04079 0.00000 -0.04078 1.97462 A28 2.13028 -0.00128 -0.00898 0.00000 -0.00897 2.12131 A29 2.05875 -0.00669 -0.02728 0.00000 -0.02728 2.03147 A30 2.16345 -0.02015 -0.03153 0.00000 -0.03153 2.13193 A31 2.06092 0.02686 0.05885 0.00000 0.05885 2.11977 A32 2.04257 0.02650 0.04624 0.00000 0.04623 2.08880 A33 2.16117 -0.02292 -0.03842 0.00000 -0.03843 2.12275 A34 2.07931 -0.00356 -0.00775 0.00000 -0.00774 2.07157 A35 2.13481 -0.00177 -0.00953 0.00000 -0.00952 2.12530 A36 2.04838 0.01170 0.05575 0.00000 0.05574 2.10413 A37 2.09833 -0.00994 -0.04501 0.00000 -0.04501 2.05332 A38 2.03606 0.00912 0.03754 0.00000 0.03754 2.07360 A39 2.07233 0.00019 0.03102 0.00000 0.03102 2.10335 A40 2.17468 -0.00930 -0.06850 0.00000 -0.06850 2.10618 A41 2.12975 -0.01189 -0.04501 0.00000 -0.04502 2.08473 A42 2.06649 0.00981 0.02739 0.00000 0.02740 2.09389 A43 2.08680 0.00208 0.01771 0.00000 0.01771 2.10452 A44 2.11554 0.00134 0.01180 0.00000 0.01179 2.12734 A45 2.08894 -0.00375 -0.00956 0.00000 -0.00956 2.07938 A46 2.07866 0.00241 -0.00220 0.00000 -0.00219 2.07647 A47 2.06995 0.00677 0.01380 0.00000 0.01380 2.08374 A48 2.11015 -0.00554 -0.00347 0.00000 -0.00347 2.10668 A49 2.10291 -0.00121 -0.01015 0.00000 -0.01015 2.09276 A50 2.08751 0.00079 0.02917 0.00000 0.02938 2.11689 A51 2.07755 0.00281 0.03371 0.00000 0.03392 2.11147 A52 2.08266 -0.00438 -0.02805 0.00000 -0.02784 2.05482 D1 -3.11356 -0.00378 -0.01326 0.00000 -0.01326 -3.12682 D2 1.08815 -0.00362 -0.01165 0.00000 -0.01165 1.07650 D3 -1.00263 -0.00400 -0.01318 0.00000 -0.01318 -1.01582 D4 -1.07671 0.00302 0.02062 0.00000 0.02062 -1.05609 D5 3.12499 0.00318 0.02223 0.00000 0.02223 -3.13597 D6 1.03421 0.00280 0.02069 0.00000 0.02069 1.05491 D7 1.00147 0.00083 -0.00654 0.00000 -0.00654 0.99493 D8 -1.08001 0.00100 -0.00494 0.00000 -0.00494 -1.08495 D9 3.11239 0.00061 -0.00647 0.00000 -0.00647 3.10592 D10 -1.08203 -0.00002 0.00546 0.00000 0.00546 -1.07658 D11 3.06566 0.00273 0.01187 0.00000 0.01187 3.07753 D12 1.08555 -0.00257 -0.00570 0.00000 -0.00570 1.07986 D13 1.59052 0.00129 0.00758 0.00000 0.00757 1.59809 D14 -1.45331 0.00138 -0.01807 0.00000 -0.01807 -1.47139 D15 -2.56323 -0.00184 0.00978 0.00000 0.00978 -2.55345 D16 0.67612 -0.00174 -0.01587 0.00000 -0.01587 0.66026 D17 -0.52967 0.00178 0.03149 0.00000 0.03149 -0.49818 D18 2.70968 0.00187 0.00584 0.00000 0.00584 2.71553 D19 3.10433 0.00052 0.01612 0.00000 0.01612 3.12045 D20 0.01248 -0.00002 0.00122 0.00000 0.00121 0.01369 D21 -0.04704 0.00071 0.01891 0.00000 0.01891 -0.02813 D22 -3.13890 0.00016 0.00402 0.00000 0.00401 -3.13489 D23 3.13355 0.00183 0.01612 0.00000 0.01612 -3.13351 D24 0.00481 -0.00038 -0.00355 0.00000 -0.00356 0.00125 D25 0.00223 0.00167 0.01359 0.00000 0.01359 0.01582 D26 -3.12652 -0.00054 -0.00608 0.00000 -0.00609 -3.13261 D27 -3.12020 0.00159 0.02607 0.00000 0.02605 -3.09415 D28 0.08087 -0.00239 -0.04324 0.00000 -0.04324 0.03763 D29 -0.02701 0.00203 0.03968 0.00000 0.03967 0.01265 D30 -3.10913 -0.00195 -0.02963 0.00000 -0.02963 -3.13875 D31 -3.11176 0.00119 0.00723 0.00000 0.00722 -3.10454 D32 -0.07051 0.00151 0.03506 0.00000 0.03506 -0.03545 D33 0.09155 -0.00334 -0.06438 0.00000 -0.06441 0.02715 D34 3.13280 -0.00303 -0.03655 0.00000 -0.03657 3.09623 D35 3.07748 0.00001 0.01986 0.00000 0.01985 3.09734 D36 -0.01525 -0.00083 -0.03350 0.00000 -0.03351 -0.04876 D37 0.03652 0.00051 -0.00624 0.00000 -0.00624 0.03027 D38 -3.05622 -0.00033 -0.05960 0.00000 -0.05960 -3.11582 D39 0.00078 -0.00218 -0.01968 0.00000 -0.01967 -0.01890 D40 3.13029 -0.00044 -0.00081 0.00000 -0.00081 3.12948 D41 3.09032 -0.00155 0.03724 0.00000 0.03723 3.12755 D42 -0.06335 0.00019 0.05611 0.00000 0.05610 -0.00726 D43 2.74533 -0.00439 0.02743 0.00000 0.02743 2.77276 D44 -0.41381 -0.00362 0.03258 0.00000 0.03258 -0.38123 D45 -0.38340 -0.00637 0.00738 0.00000 0.00738 -0.37601 D46 2.74065 -0.00560 0.01254 0.00000 0.01254 2.75319 D47 3.08808 0.00012 0.02939 0.00000 0.02939 3.11747 D48 -0.11529 -0.00051 0.05835 0.00000 0.05834 -0.05695 D49 -0.03682 -0.00038 0.02472 0.00000 0.02473 -0.01209 D50 3.04300 -0.00102 0.05368 0.00000 0.05368 3.09667 D51 -3.07543 -0.00106 -0.04091 0.00000 -0.04091 -3.11634 D52 0.04580 -0.00047 -0.02284 0.00000 -0.02285 0.02296 D53 0.04827 0.00000 -0.03529 0.00000 -0.03529 0.01298 D54 -3.11369 0.00058 -0.01722 0.00000 -0.01722 -3.13091 D55 0.00442 0.00052 -0.00199 0.00000 -0.00200 0.00242 D56 -3.12136 0.00008 -0.02880 0.00000 -0.02878 3.13305 D57 -3.07368 0.00042 -0.03356 0.00000 -0.03358 -3.10726 D58 0.08373 -0.00002 -0.06036 0.00000 -0.06036 0.02337 D59 0.01655 -0.00015 -0.01029 0.00000 -0.01029 0.00626 D60 3.14022 -0.00036 -0.00243 0.00000 -0.00243 3.13779 D61 3.14130 0.00043 0.01754 0.00000 0.01754 -3.12434 D62 -0.01822 0.00022 0.02540 0.00000 0.02540 0.00718 D63 -0.16732 -0.00158 0.16799 0.00000 0.16800 0.00068 D64 -3.02417 0.00218 -0.12026 0.00000 -0.12026 3.13875 D65 2.99145 -0.00225 0.13966 0.00000 0.13966 3.13110 D66 0.13459 0.00151 -0.14860 0.00000 -0.14860 -0.01401 D67 -0.00415 -0.00038 -0.00110 0.00000 -0.00110 -0.00525 D68 3.12724 -0.00018 0.00892 0.00000 0.00892 3.13616 D69 -3.12761 -0.00025 -0.00910 0.00000 -0.00910 -3.13671 D70 0.00378 -0.00004 0.00092 0.00000 0.00092 0.00470 D71 -0.02874 0.00042 0.02417 0.00000 0.02417 -0.00456 D72 3.13313 -0.00011 0.00618 0.00000 0.00617 3.13931 D73 3.12300 0.00025 0.01421 0.00000 0.01421 3.13721 D74 0.00169 -0.00027 -0.00379 0.00000 -0.00379 -0.00210 Item Value Threshold Converged? Maximum Force 0.051695 0.000450 NO RMS Force 0.008465 0.000300 NO Maximum Displacement 0.386517 0.001800 NO RMS Displacement 0.103164 0.001200 NO Predicted change in Energy=-4.789515D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 6.840264 -5.057437 2.083536 2 6 0 6.993493 -4.817779 3.577883 3 8 0 6.511126 -6.385825 1.798954 4 8 0 2.892175 -1.879611 0.102031 5 6 0 3.678017 -2.654408 0.546112 6 7 0 5.022230 -2.309255 0.540830 7 6 0 6.091229 -3.013290 1.009436 8 8 0 7.205331 -2.583364 0.988818 9 7 0 5.765960 -4.245747 1.513191 10 6 0 4.459599 -4.674239 1.562423 11 6 0 3.400931 -3.985762 1.113851 12 1 0 7.738610 -4.766099 1.564303 13 1 0 7.233338 -3.778805 3.767704 14 1 0 7.800274 -5.427514 3.974468 15 1 0 5.233801 -1.408397 0.166011 16 1 0 4.351703 -5.641016 2.000839 17 6 0 2.016644 -4.542286 1.197179 18 1 0 6.079615 -5.075499 4.102030 19 1 0 7.207258 -6.953932 2.099242 20 6 0 1.831967 -5.920089 1.314698 21 6 0 0.564065 -6.482596 1.423963 22 6 0 -0.547403 -5.641263 1.412147 23 6 0 -0.366035 -4.280332 1.285716 24 6 0 0.895408 -3.716985 1.175261 25 1 0 2.673900 -6.588152 1.293291 26 1 0 -1.537015 -6.056660 1.491958 27 1 0 -1.227551 -3.636023 1.272100 28 1 0 0.999167 -2.658453 1.076626 29 7 0 0.411423 -7.845118 1.528470 30 1 0 1.194606 -8.452171 1.528902 31 1 0 -0.488131 -8.252894 1.609026 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521180 0.000000 3 O 1.397831 2.419924 0.000000 4 O 5.441723 6.126597 6.023481 0.000000 5 C 4.258876 4.986401 4.849701 1.189566 0.000000 6 N 3.638364 4.404800 4.518640 2.216816 1.387828 7 C 2.427608 3.266065 3.489075 3.513198 2.483356 8 O 2.729967 3.426477 3.949297 4.459258 3.555697 9 N 1.462280 2.469213 2.284046 3.981032 2.797697 10 C 2.466975 3.240880 2.682207 3.521294 2.392380 11 C 3.730655 4.435111 3.987855 2.391335 1.473638 12 H 1.077732 2.147644 2.045798 5.827349 4.688750 13 H 2.150773 1.083062 3.345761 5.990809 4.927802 14 H 2.152719 1.086256 2.704278 7.188381 6.036286 15 H 4.424152 5.134323 5.391925 2.389424 2.029158 16 H 2.557408 3.184940 2.293165 4.459133 3.389677 17 C 4.931361 5.523829 4.895012 3.009276 2.597717 18 H 2.157134 1.084584 2.684644 6.031042 4.926856 19 H 1.931741 2.606766 0.947374 6.953958 5.775263 20 C 5.139875 5.742686 4.727150 4.349720 3.829268 21 C 6.469683 6.982016 5.959658 5.324948 5.012220 22 C 7.441051 7.888831 7.108222 5.262806 5.246475 23 C 7.291855 7.726936 7.210538 4.216693 4.420973 24 C 6.161420 6.646126 6.248840 2.918021 3.044309 25 H 4.508454 5.197352 3.875685 4.861801 4.128059 26 H 8.457376 8.868793 8.060718 6.244786 6.298135 27 H 8.232161 8.619672 8.229587 4.628843 5.055218 28 H 6.394326 6.844773 6.693038 2.267137 2.730879 29 N 7.029172 7.529179 6.277665 6.616353 6.211211 30 H 6.610998 7.143824 5.710351 6.936587 6.383358 31 H 8.008838 8.464699 7.246491 7.369956 7.059011 6 7 8 9 10 6 N 0.000000 7 C 1.363091 0.000000 8 O 2.245387 1.194356 0.000000 9 N 2.290986 1.370590 2.260591 0.000000 10 C 2.636922 2.393066 3.498547 1.375722 0.000000 11 C 2.401591 2.862570 4.056577 2.412557 1.340148 12 H 3.802934 2.468620 2.319462 2.040766 3.280298 13 H 4.178671 3.081958 3.025239 2.730212 3.654954 14 H 5.406564 4.188165 4.166203 3.404834 4.188734 15 H 0.998398 2.005550 2.438132 3.185693 3.635255 16 H 3.698900 3.303600 4.303094 2.045654 1.067008 17 C 3.801416 4.356067 5.550069 3.774278 2.473630 18 H 4.631664 3.717120 4.143677 2.736596 3.038925 19 H 5.364328 4.238143 4.509425 3.123309 3.610374 20 C 4.880037 5.165653 6.333480 4.280084 2.918554 21 C 6.170245 6.538919 7.713610 5.663142 4.297035 22 C 6.548456 7.151213 8.344749 6.466547 5.101743 23 C 5.785620 6.586196 7.764885 6.136311 4.849585 24 C 4.406231 5.245879 6.413657 4.910812 3.710754 25 H 4.938604 4.953619 6.055155 3.885364 2.631390 26 H 7.613893 8.227091 9.420486 7.524181 6.154302 27 H 6.430772 7.349920 8.503049 7.024179 5.788424 28 H 4.073580 5.104853 6.207240 5.043055 4.034103 29 N 7.271915 7.475035 8.610138 6.451882 5.142310 30 H 7.304957 7.336769 8.418040 6.212208 4.993403 31 H 8.175082 8.432137 9.576930 7.428329 6.106470 11 12 13 14 15 11 C 0.000000 12 H 4.430271 0.000000 13 H 4.666166 2.466784 0.000000 14 H 5.442058 2.500033 1.755679 0.000000 15 H 3.301609 4.416272 4.752807 6.102821 0.000000 16 H 2.104895 3.525221 3.859204 3.979125 4.696781 17 C 1.494294 5.738099 5.865526 6.476677 4.608109 18 H 4.158376 3.047630 1.767559 1.760924 5.445666 19 H 4.926373 2.314110 3.586903 2.489597 6.195552 20 C 2.498721 6.023490 6.306912 6.552686 5.766049 21 C 3.791854 7.378358 7.568541 7.744740 7.009734 22 C 4.291737 8.333491 8.340103 8.734694 7.272711 23 C 3.782372 8.123968 8.010135 8.673754 6.392176 24 C 2.520647 6.934077 6.847915 7.644518 5.016954 25 H 2.707989 5.389305 5.899459 5.900466 5.886741 26 H 5.367950 9.365255 9.342736 9.682130 8.319160 27 H 4.644373 9.041819 8.822418 9.592385 6.923498 28 H 2.744377 7.078142 6.882004 7.894317 4.508213 29 N 4.899357 7.947913 8.251521 8.150021 8.157389 30 H 4.998894 7.510817 7.957315 7.665781 8.233305 31 H 5.794689 8.935268 9.181418 9.070598 9.037142 16 17 18 19 20 16 H 0.000000 17 C 2.702884 0.000000 18 H 2.778578 5.022969 0.000000 19 H 3.144459 5.794155 2.968375 0.000000 20 C 2.626355 1.395083 5.150249 5.529746 0.000000 21 C 3.922658 2.434383 6.290729 6.694040 1.391377 22 C 4.934349 2.797909 7.174464 7.894932 2.397632 23 C 4.961846 2.398670 7.078865 8.072467 2.742418 24 C 4.040972 1.392398 6.106353 7.153392 2.397968 25 H 2.052489 2.150998 4.666479 4.618948 1.074997 26 H 5.925261 3.874108 8.110993 8.811140 3.376405 27 H 5.973201 3.369232 7.967137 9.101575 3.818301 28 H 4.581414 2.144439 6.387968 7.618220 3.374685 29 N 4.539494 3.687165 6.813399 6.877744 2.401954 30 H 4.253537 4.009113 6.471956 6.222700 2.619838 31 H 5.513567 4.495790 7.710137 7.819631 3.303251 21 22 23 24 25 21 C 0.000000 22 C 1.394037 0.000000 23 C 2.394611 1.378772 0.000000 24 C 2.796470 2.416746 1.385928 0.000000 25 H 2.116512 3.359690 3.816713 3.379433 0.000000 26 H 2.144896 1.076223 2.137538 3.389845 4.248971 27 H 3.366886 2.122075 1.075885 2.126707 4.892528 28 H 3.864457 3.376627 2.130255 1.068169 4.277173 29 N 1.375023 2.406211 3.656647 4.171388 2.598861 30 H 2.070705 3.308992 4.460827 4.757790 2.391316 31 H 2.067685 2.619712 3.987567 4.762017 3.587408 26 27 28 29 30 26 H 0.000000 27 H 2.450221 0.000000 28 H 4.260578 2.439698 0.000000 29 N 2.645056 4.524205 5.239379 0.000000 30 H 3.633399 5.397042 5.814629 0.990903 0.000000 31 H 2.436659 4.687831 5.813199 0.990943 1.696388 31 31 H 0.000000 Stoichiometry C12H13N3O3 Framework group C1[X(C12H13N3O3)] Deg. of freedom 87 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 -2.970999 1.478734 -0.013646 2 6 0 -3.275275 1.825214 1.435960 3 8 0 -2.284001 2.508261 -0.663292 4 8 0 0.107705 -3.003093 -0.230801 5 6 0 -0.470430 -1.964360 -0.187668 6 7 0 -1.854994 -1.973806 -0.282326 7 6 0 -2.725870 -0.926223 -0.235843 8 8 0 -3.910585 -1.070309 -0.282489 9 7 0 -2.117245 0.296261 -0.119123 10 6 0 -0.749721 0.405477 -0.016359 11 6 0 0.114094 -0.618551 -0.050781 12 1 0 -3.880237 1.234800 -0.538327 13 1 0 -3.793636 1.004394 1.916146 14 1 0 -3.914402 2.702149 1.485503 15 1 0 -2.274263 -2.875665 -0.369860 16 1 0 -0.416672 1.413217 0.093391 17 6 0 1.588446 -0.398829 0.053738 18 1 0 -2.360323 2.036860 1.978539 19 1 0 -2.821710 3.288186 -0.673357 20 6 0 2.124482 0.850724 -0.258573 21 6 0 3.486828 1.111511 -0.149329 22 6 0 4.333620 0.091445 0.281655 23 6 0 3.805801 -1.146710 0.580641 24 6 0 2.449522 -1.410148 0.471533 25 1 0 1.493097 1.640575 -0.623410 26 1 0 5.391011 0.271603 0.369535 27 1 0 4.464517 -1.931862 0.907991 28 1 0 2.074898 -2.381771 0.709425 29 7 0 3.988799 2.349877 -0.473618 30 1 0 3.396383 3.078758 -0.789313 31 1 0 4.957475 2.543857 -0.396116 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7064809 0.2638888 0.2015572 Standard basis: 6-31G(d) (6D, 7F) There are 296 symmetry adapted cartesian basis functions of A symmetry. There are 296 symmetry adapted basis functions of A symmetry. 296 basis functions, 556 primitive gaussians, 296 cartesian basis functions 65 alpha electrons 65 beta electrons nuclear repulsion energy 1298.2211905318 Hartrees. NAtoms= 31 NActive= 31 NUniq= 31 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= 296 RedAO= T EigKep= 3.87D-04 NBF= 296 NBsUse= 296 1.00D-06 EigRej= -1.00D+00 NBFU= 296 Lowest energy guess from the checkpoint file: "gau.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000052 -0.000024 0.000068 Ang= 0.01 deg. B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999985 -0.003261 0.001560 -0.004139 Ang= -0.63 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) = -849.963065146 A.U. after 9 cycles NFock= 9 Conv=0.25D-08 -V/T= 2.0014 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000189931 -0.000248784 -0.000243416 2 6 -0.000046656 -0.000129838 -0.000250050 3 8 0.000178100 0.000255459 0.000118867 4 8 -0.007820130 0.006946561 -0.003927203 5 6 0.005169730 -0.006949388 0.001025597 6 7 0.001147491 0.000540056 0.000264619 7 6 -0.005524716 -0.001919462 -0.000173059 8 8 0.007578834 0.002768516 -0.000115643 9 7 -0.000633882 -0.001072575 0.000703230 10 6 -0.000315102 0.000933859 0.001504697 11 6 0.000395161 -0.000984639 0.001464430 12 1 0.000042537 -0.000079572 0.000011409 13 1 -0.000012329 0.000038895 -0.000003253 14 1 0.000038894 -0.000023431 0.000051222 15 1 -0.000027729 -0.000118204 0.000035040 16 1 -0.000108409 0.000226224 0.000695403 17 6 0.000116930 -0.000002574 -0.001141414 18 1 0.000005514 -0.000004518 0.000019882 19 1 0.000041291 -0.000043451 0.000045328 20 6 -0.000347910 -0.000544228 -0.001395544 21 6 0.000972071 -0.000173823 -0.000056508 22 6 -0.000653521 0.000523955 0.000083588 23 6 -0.000158514 -0.000297560 0.000091854 24 6 0.000331145 0.000231739 0.002354609 25 1 -0.000047367 -0.000081791 -0.001068988 26 1 -0.000079348 0.000041303 -0.000128424 27 1 -0.000060477 -0.000056844 0.000033872 28 1 0.000049976 0.000066219 -0.000328612 29 7 -0.000006539 0.000499794 0.000640569 30 1 0.000142735 -0.000174583 -0.000110451 31 1 -0.000177847 -0.000167317 -0.000201652 ------------------------------------------------------------------- Cartesian Forces: Max 0.007820130 RMS 0.001868649 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011156643 RMS 0.001220086 Search for a local minimum. Step number 41 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 6 34 39 40 32 41 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 1 1 0 1 1 ITU= 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00001 0.00092 0.00197 0.00241 0.00286 Eigenvalues --- 0.01172 0.01272 0.01346 0.01371 0.01455 Eigenvalues --- 0.01594 0.01706 0.01739 0.01908 0.01950 Eigenvalues --- 0.02038 0.02219 0.02291 0.02302 0.02385 Eigenvalues --- 0.02403 0.02658 0.02930 0.03109 0.04742 Eigenvalues --- 0.05198 0.05536 0.05643 0.06938 0.08107 Eigenvalues --- 0.14075 0.15436 0.15813 0.15926 0.15971 Eigenvalues --- 0.15991 0.16016 0.16027 0.16088 0.16107 Eigenvalues --- 0.16247 0.17119 0.18467 0.18888 0.20795 Eigenvalues --- 0.22104 0.22922 0.23551 0.24038 0.24265 Eigenvalues --- 0.24786 0.24910 0.25046 0.25908 0.27030 Eigenvalues --- 0.28207 0.30966 0.31479 0.33202 0.33462 Eigenvalues --- 0.33727 0.33788 0.33807 0.35030 0.37175 Eigenvalues --- 0.37338 0.38111 0.38291 0.38876 0.38991 Eigenvalues --- 0.39530 0.40103 0.41134 0.42732 0.43313 Eigenvalues --- 0.47682 0.47954 0.48499 0.49344 0.49655 Eigenvalues --- 0.51740 0.54221 0.55209 0.59065 0.60412 Eigenvalues --- 0.85515 3.66197 RFO step: Lambda=-5.29462261D-03 EMin= 5.52067674D-06 Quartic linear search produced a step of -0.01384. Iteration 1 RMS(Cart)= 0.15294129 RMS(Int)= 0.03601739 Iteration 2 RMS(Cart)= 0.15385813 RMS(Int)= 0.00612637 Iteration 3 RMS(Cart)= 0.02127079 RMS(Int)= 0.00013899 Iteration 4 RMS(Cart)= 0.00018768 RMS(Int)= 0.00011816 Iteration 5 RMS(Cart)= 0.00000002 RMS(Int)= 0.00011816 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87461 -0.00020 -0.00001 -0.01201 -0.01201 2.86260 R2 2.64152 -0.00029 -0.00001 -0.01076 -0.01077 2.63075 R3 2.76331 0.00008 0.00001 0.00539 0.00540 2.76871 R4 2.03662 0.00001 0.00000 -0.00328 -0.00328 2.03334 R5 2.04669 0.00003 0.00000 -0.00044 -0.00044 2.04625 R6 2.05273 0.00006 0.00000 -0.00019 -0.00019 2.05254 R7 2.04957 0.00001 0.00000 -0.00143 -0.00143 2.04813 R8 1.79028 0.00007 0.00000 0.00235 0.00235 1.79263 R9 2.24795 0.01116 -0.00000 0.04978 0.04978 2.29774 R10 2.62261 0.00238 0.00002 0.02090 0.02092 2.64353 R11 2.78477 0.00090 0.00000 0.01143 0.01141 2.79619 R12 2.57587 0.00132 -0.00000 0.00381 0.00382 2.57968 R13 1.88670 -0.00013 -0.00000 0.00049 0.00049 1.88718 R14 2.25701 0.00807 0.00000 -0.00446 -0.00446 2.25255 R15 2.59004 0.00148 0.00000 0.00010 0.00012 2.59016 R16 2.59974 0.00012 -0.00001 -0.00550 -0.00551 2.59423 R17 2.53251 -0.00006 -0.00000 -0.00679 -0.00680 2.52571 R18 2.01635 0.00009 0.00000 0.01208 0.01209 2.02844 R19 2.82381 -0.00009 0.00000 -0.01601 -0.01601 2.80780 R20 2.63632 0.00021 0.00002 -0.00914 -0.00910 2.62722 R21 2.63125 0.00001 -0.00001 -0.01036 -0.01037 2.62088 R22 2.62932 -0.00029 -0.00002 -0.01056 -0.01056 2.61876 R23 2.03145 0.00004 0.00000 0.01180 0.01180 2.04325 R24 2.63435 0.00072 0.00003 -0.00208 -0.00205 2.63230 R25 2.59842 -0.00013 -0.00000 -0.00488 -0.00488 2.59353 R26 2.60550 -0.00029 -0.00002 -0.01335 -0.01339 2.59211 R27 2.03377 0.00005 0.00000 0.00169 0.00170 2.03546 R28 2.61902 0.00026 0.00002 0.00185 0.00185 2.62088 R29 2.03313 0.00001 0.00000 0.00238 0.00238 2.03551 R30 2.01855 0.00010 -0.00000 -0.00061 -0.00061 2.01794 R31 1.87254 0.00022 0.00001 -0.00035 -0.00034 1.87219 R32 1.87261 0.00021 0.00001 -0.00055 -0.00055 1.87207 A1 1.95351 -0.00014 -0.00000 -0.00503 -0.00502 1.94849 A2 1.94949 -0.00007 -0.00001 0.00234 0.00229 1.95179 A3 1.92488 0.00004 -0.00000 0.01421 0.01419 1.93907 A4 1.84950 0.00021 0.00001 -0.00526 -0.00525 1.84425 A5 1.93380 -0.00004 0.00000 -0.00845 -0.00843 1.92536 A6 1.84879 0.00001 -0.00000 0.00163 0.00155 1.85033 A7 1.92369 -0.00003 -0.00000 0.00258 0.00258 1.92627 A8 1.92307 0.00005 0.00000 0.00453 0.00452 1.92759 A9 1.93097 0.00002 0.00000 -0.00100 -0.00100 1.92996 A10 1.88600 -0.00000 -0.00000 -0.00254 -0.00255 1.88345 A11 1.90694 -0.00001 -0.00000 -0.00220 -0.00220 1.90473 A12 1.89231 -0.00003 -0.00000 -0.00151 -0.00152 1.89079 A13 1.90956 -0.00000 0.00000 -0.00326 -0.00326 1.90631 A14 2.06740 0.00103 -0.00001 0.00118 0.00108 2.06849 A15 2.22440 -0.00029 0.00001 0.01494 0.01486 2.23926 A16 1.99136 -0.00073 -0.00000 -0.01599 -0.01599 1.97537 A17 2.25214 0.00016 -0.00000 0.00493 0.00501 2.25715 A18 2.01649 -0.00008 -0.00001 0.00196 0.00189 2.01837 A19 2.01408 -0.00007 0.00001 -0.00654 -0.00660 2.00748 A20 2.14087 0.00042 0.00001 0.00439 0.00400 2.14487 A21 1.98743 -0.00052 -0.00000 -0.00054 -0.00076 1.98667 A22 2.15484 0.00010 -0.00001 -0.00343 -0.00382 2.15102 A23 2.05799 -0.00014 -0.00000 -0.00525 -0.00531 2.05267 A24 2.10690 -0.00008 0.00001 0.00669 0.00665 2.11355 A25 2.11599 0.00022 -0.00000 -0.00112 -0.00103 2.11496 A26 2.18725 0.00035 0.00001 0.00548 0.00539 2.19264 A27 1.97462 -0.00015 -0.00001 0.00449 0.00426 1.97888 A28 2.12131 -0.00019 -0.00000 -0.00984 -0.01005 2.11126 A29 2.03147 0.00054 -0.00001 0.00708 0.00707 2.03854 A30 2.13193 -0.00074 -0.00001 0.02338 0.02329 2.15521 A31 2.11977 0.00020 0.00001 -0.03035 -0.03041 2.08936 A32 2.08880 0.00039 0.00001 -0.03527 -0.03532 2.05348 A33 2.12275 -0.00042 -0.00001 0.02414 0.02404 2.14678 A34 2.07157 0.00003 -0.00000 0.01089 0.01084 2.08241 A35 2.12530 -0.00010 -0.00000 -0.00265 -0.00281 2.12249 A36 2.10413 0.00004 0.00001 -0.00799 -0.00819 2.09594 A37 2.05332 0.00006 -0.00001 0.00960 0.00934 2.06266 A38 2.07360 0.00014 0.00001 -0.00270 -0.00266 2.07095 A39 2.10335 0.00000 0.00001 0.00398 0.00397 2.10732 A40 2.10618 -0.00014 -0.00002 -0.00128 -0.00132 2.10486 A41 2.08473 -0.00013 -0.00001 0.00213 0.00207 2.08680 A42 2.09389 0.00014 0.00001 0.00751 0.00749 2.10138 A43 2.10452 -0.00001 0.00000 -0.00978 -0.00980 2.09471 A44 2.12734 -0.00000 0.00000 0.00363 0.00360 2.13094 A45 2.07938 -0.00008 -0.00000 -0.01135 -0.01133 2.06805 A46 2.07647 0.00009 -0.00000 0.00772 0.00773 2.08420 A47 2.08374 0.00006 0.00000 -0.01159 -0.01161 2.07214 A48 2.10668 -0.00009 -0.00000 -0.00206 -0.00205 2.10463 A49 2.09276 0.00003 -0.00000 0.01365 0.01366 2.10642 A50 2.11689 0.00001 0.00000 0.00433 0.00428 2.12117 A51 2.11147 0.00006 0.00001 0.00752 0.00747 2.11894 A52 2.05482 -0.00007 -0.00001 -0.01180 -0.01186 2.04296 D1 -3.12682 -0.00007 -0.00000 0.00276 0.00276 -3.12406 D2 1.07650 -0.00007 -0.00000 0.00144 0.00143 1.07793 D3 -1.01582 -0.00008 -0.00000 0.00105 0.00104 -1.01478 D4 -1.05609 0.00005 0.00000 -0.00572 -0.00573 -1.06182 D5 -3.13597 0.00005 0.00001 -0.00704 -0.00706 3.14016 D6 1.05491 0.00004 0.00000 -0.00743 -0.00745 1.04746 D7 0.99493 0.00005 -0.00000 0.00688 0.00691 1.00184 D8 -1.08495 0.00004 -0.00000 0.00556 0.00559 -1.07936 D9 3.10592 0.00004 -0.00000 0.00517 0.00519 3.11112 D10 -1.07658 0.00003 0.00000 -0.00273 -0.00272 -1.07930 D11 3.07753 0.00006 0.00000 0.00079 0.00079 3.07832 D12 1.07986 -0.00004 -0.00000 0.00587 0.00586 1.08572 D13 1.59809 0.00006 0.00000 0.01110 0.01106 1.60915 D14 -1.47139 0.00001 -0.00000 0.00624 0.00627 -1.46512 D15 -2.55345 -0.00002 0.00000 0.00289 0.00286 -2.55059 D16 0.66026 -0.00007 -0.00000 -0.00196 -0.00193 0.65833 D17 -0.49818 0.00004 0.00001 -0.00848 -0.00850 -0.50668 D18 2.71553 -0.00001 0.00000 -0.01334 -0.01329 2.70223 D19 3.12045 0.00006 0.00000 -0.00674 -0.00651 3.11394 D20 0.01369 -0.00006 0.00000 -0.01981 -0.01970 -0.00601 D21 -0.02813 0.00011 0.00000 0.01234 0.01229 -0.01584 D22 -3.13489 -0.00000 0.00000 -0.00074 -0.00090 -3.13579 D23 -3.13351 0.00010 0.00000 0.00753 0.00749 -3.12601 D24 0.00125 0.00013 -0.00000 0.02703 0.02736 0.02861 D25 0.01582 0.00003 0.00000 -0.01351 -0.01346 0.00236 D26 -3.13261 0.00007 -0.00000 0.00599 0.00640 -3.12621 D27 -3.09415 -0.00011 0.00001 -0.04508 -0.04520 -3.13935 D28 0.03763 -0.00016 -0.00001 0.00165 0.00159 0.03921 D29 0.01265 0.00001 0.00001 -0.03189 -0.03194 -0.01929 D30 -3.13875 -0.00004 -0.00001 0.01485 0.01485 -3.12391 D31 -3.10454 0.00001 0.00000 -0.01946 -0.01935 -3.12389 D32 -0.03545 0.00005 0.00001 -0.01424 -0.01422 -0.04967 D33 0.02715 -0.00003 -0.00002 0.02775 0.02768 0.05483 D34 3.09623 0.00001 -0.00001 0.03297 0.03281 3.12904 D35 3.09734 0.00013 0.00000 0.01784 0.01780 3.11514 D36 -0.04876 0.00032 -0.00001 0.05258 0.05278 0.00403 D37 0.03027 0.00010 -0.00000 0.01298 0.01300 0.04328 D38 -3.11582 0.00028 -0.00001 0.04772 0.04799 -3.06784 D39 -0.01890 -0.00014 -0.00000 0.00205 0.00211 -0.01679 D40 3.12948 -0.00017 -0.00000 -0.01753 -0.01719 3.11229 D41 3.12755 -0.00034 0.00001 -0.03548 -0.03538 3.09217 D42 -0.00726 -0.00037 0.00001 -0.05506 -0.05468 -0.06193 D43 2.77276 -0.00260 0.00001 -0.41757 -0.41761 2.35515 D44 -0.38123 -0.00274 0.00001 -0.44014 -0.44003 -0.82125 D45 -0.37601 -0.00257 0.00000 -0.39693 -0.39704 -0.77305 D46 2.75319 -0.00270 0.00000 -0.41951 -0.41946 2.33373 D47 3.11747 -0.00034 0.00001 -0.04832 -0.04805 3.06942 D48 -0.05695 -0.00063 0.00001 -0.08659 -0.08622 -0.14317 D49 -0.01209 -0.00020 0.00001 -0.02651 -0.02659 -0.03869 D50 3.09667 -0.00049 0.00001 -0.06479 -0.06476 3.03191 D51 -3.11634 0.00028 -0.00001 0.04471 0.04511 -3.07123 D52 0.02296 0.00030 -0.00001 0.04638 0.04670 0.06966 D53 0.01298 0.00014 -0.00001 0.02204 0.02202 0.03500 D54 -3.13091 0.00017 -0.00000 0.02370 0.02361 -3.10730 D55 0.00242 0.00012 -0.00000 0.01332 0.01325 0.01568 D56 3.13305 0.00010 -0.00001 0.01284 0.01272 -3.13742 D57 -3.10726 0.00040 -0.00001 0.05083 0.05103 -3.05623 D58 0.02337 0.00038 -0.00001 0.05036 0.05050 0.07387 D59 0.00626 0.00002 -0.00000 0.00407 0.00404 0.01031 D60 3.13779 -0.00009 -0.00000 -0.01188 -0.01196 3.12582 D61 -3.12434 0.00004 0.00000 0.00451 0.00454 -3.11980 D62 0.00718 -0.00006 0.00001 -0.01144 -0.01146 -0.00428 D63 0.00068 -0.00008 0.00004 0.00156 0.00163 0.00231 D64 3.13875 0.00019 -0.00003 0.02158 0.02158 -3.12286 D65 3.13110 -0.00010 0.00003 0.00107 0.00108 3.13218 D66 -0.01401 0.00017 -0.00004 0.02109 0.02103 0.00701 D67 -0.00525 -0.00008 -0.00000 -0.00809 -0.00809 -0.01333 D68 3.13616 -0.00006 0.00000 -0.00903 -0.00894 3.12723 D69 -3.13671 0.00003 -0.00000 0.00786 0.00775 -3.12895 D70 0.00470 0.00004 0.00000 0.00691 0.00691 0.01161 D71 -0.00456 -0.00001 0.00001 -0.00518 -0.00508 -0.00964 D72 3.13931 -0.00003 0.00000 -0.00681 -0.00664 3.13266 D73 3.13721 -0.00002 0.00000 -0.00423 -0.00422 3.13299 D74 -0.00210 -0.00005 -0.00000 -0.00586 -0.00579 -0.00789 Item Value Threshold Converged? Maximum Force 0.011157 0.000450 NO RMS Force 0.001220 0.000300 NO Maximum Displacement 1.423056 0.001800 NO RMS Displacement 0.310170 0.001200 NO Predicted change in Energy=-4.651181D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 6.782216 -5.045847 2.226416 2 6 0 6.933209 -4.621202 3.672640 3 8 0 6.397359 -6.379521 2.120456 4 8 0 2.962894 -2.014707 -0.283251 5 6 0 3.722842 -2.766436 0.296246 6 7 0 5.091203 -2.476222 0.279514 7 6 0 6.124217 -3.142712 0.872978 8 8 0 7.258979 -2.788730 0.784284 9 7 0 5.741032 -4.277761 1.538954 10 6 0 4.419279 -4.638028 1.627143 11 6 0 3.396059 -3.988905 1.063206 12 1 0 7.690380 -4.874201 1.675466 13 1 0 7.215400 -3.577445 3.731441 14 1 0 7.708516 -5.204886 4.160441 15 1 0 5.352625 -1.654570 -0.224330 16 1 0 4.254214 -5.506665 2.235765 17 6 0 2.015749 -4.517915 1.213412 18 1 0 6.004849 -4.769135 4.212031 19 1 0 7.068898 -6.929710 2.502825 20 6 0 1.826067 -5.884360 1.041112 21 6 0 0.590338 -6.477516 1.244946 22 6 0 -0.484697 -5.671949 1.613288 23 6 0 -0.300652 -4.319847 1.752830 24 6 0 0.933720 -3.719753 1.553516 25 1 0 2.635458 -6.502421 0.677834 26 1 0 -1.460831 -6.101373 1.764764 27 1 0 -1.146831 -3.711519 2.025149 28 1 0 1.049872 -2.663627 1.660290 29 7 0 0.424298 -7.829160 1.074426 30 1 0 1.177382 -8.413809 0.805019 31 1 0 -0.458046 -8.261065 1.202190 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514822 0.000000 3 O 1.392131 2.405846 0.000000 4 O 5.483928 6.181123 6.051856 0.000000 5 C 4.275633 5.014643 4.851306 1.215909 0.000000 6 N 3.640457 4.416699 4.508976 2.249311 1.398898 7 C 2.426249 3.267799 3.479619 3.550102 2.498160 8 O 2.720593 3.436085 3.927025 4.493895 3.569725 9 N 1.465136 2.468168 2.277346 4.019937 2.810963 10 C 2.471622 3.241016 2.681223 3.557032 2.399827 11 C 3.733128 4.440763 3.980028 2.428587 1.479678 12 H 1.075997 2.150818 2.033694 5.861945 4.699604 13 H 2.146848 1.082829 3.334081 6.053405 4.965507 14 H 2.150297 1.086157 2.694519 7.241862 6.063302 15 H 4.421611 5.146409 5.377235 2.417433 2.040450 16 H 2.569676 3.166333 2.316947 4.495188 3.398962 17 C 4.901439 5.499080 4.846320 3.066453 2.612095 18 H 2.150241 1.083826 2.668724 6.086700 4.954970 19 H 1.925494 2.591541 0.948619 6.984178 5.779094 20 C 5.164443 5.882466 4.723016 4.245059 3.724786 21 C 6.430577 7.040711 5.873467 5.280253 4.948205 22 C 7.319560 7.769834 6.936899 5.371979 5.280151 23 C 7.135712 7.490342 7.017176 4.484421 4.552278 24 C 6.034587 6.426287 6.103044 3.224662 3.204489 25 H 4.659970 5.565834 4.030901 4.601139 3.909680 26 H 8.323166 8.734460 7.871152 6.361175 6.336309 27 H 8.043055 8.296312 8.002632 5.009763 5.253190 28 H 6.233397 6.518842 6.528035 2.803230 3.002658 29 N 7.035413 7.707634 6.234829 6.488114 6.092383 30 H 6.691615 7.465699 5.754725 6.732079 6.215387 31 H 7.987995 8.601300 7.167984 7.275050 6.963585 6 7 8 9 10 6 N 0.000000 7 C 1.365110 0.000000 8 O 2.247600 1.191996 0.000000 9 N 2.292163 1.370654 2.256303 0.000000 10 C 2.634576 2.389885 3.492021 1.372808 0.000000 11 C 2.403310 2.862705 4.054673 2.410119 1.336550 12 H 3.801935 2.468787 2.308571 2.043119 3.279972 13 H 4.200085 3.090387 3.051181 2.733351 3.656666 14 H 5.418259 4.191656 4.175922 3.406280 4.190227 15 H 0.998655 2.003498 2.436762 3.184519 3.633195 16 H 3.702844 3.307926 4.303787 2.050946 1.073405 17 C 3.807767 4.345870 5.537661 3.747184 2.441835 18 H 4.642940 3.716016 4.152625 2.730639 3.035271 19 H 5.356113 4.229678 4.487452 3.118510 3.610970 20 C 4.780853 5.100882 6.258228 4.260981 2.936243 21 C 6.099197 6.471715 7.634797 5.608477 4.265041 22 C 6.563710 7.114973 8.304500 6.380359 5.011803 23 C 5.885721 6.590807 7.773701 6.045615 4.732313 24 C 4.522623 5.266628 6.439521 4.839612 3.605243 25 H 4.732824 4.847387 5.931254 3.916022 2.749393 26 H 7.633926 8.190354 9.379234 7.432589 6.061024 27 H 6.594412 7.383710 8.546867 6.928180 5.656714 28 H 4.274812 5.157359 6.271845 4.962573 3.905414 29 N 7.146036 7.381901 8.497234 6.410607 5.142829 30 H 7.130855 7.229126 8.284188 6.202617 5.044036 31 H 8.069071 8.344585 9.469613 7.376225 6.090589 11 12 13 14 15 11 C 0.000000 12 H 4.427167 0.000000 13 H 4.677195 2.476735 0.000000 14 H 5.446903 2.506946 1.753787 0.000000 15 H 3.306814 4.409121 4.776558 6.114015 0.000000 16 H 2.101171 3.538529 3.837651 3.965810 4.700767 17 C 1.485822 5.704548 5.853318 6.447054 4.626076 18 H 4.162889 3.047329 1.765369 1.759267 5.459598 19 H 4.920425 2.301278 3.573323 2.476250 6.181429 20 C 2.461323 5.984396 6.450166 6.692914 5.650582 21 C 3.754768 7.291541 7.647517 7.796675 6.935341 22 C 4.265617 8.214144 8.256211 8.592722 7.320553 23 C 3.775020 8.010611 7.807504 8.409914 6.555334 24 C 2.525067 6.855661 6.650047 7.409423 5.191574 25 H 2.654202 5.403574 6.233448 6.288725 5.630147 26 H 5.342666 9.233558 9.247433 9.519447 8.375782 27 H 4.651895 8.920225 8.535592 9.230752 7.178727 28 H 2.759975 6.998801 6.567988 7.552899 4.804547 29 N 4.855826 7.866955 8.441320 8.334874 8.006294 30 H 4.956708 7.463622 8.271157 8.013223 8.011212 31 H 5.755414 8.836950 9.338907 9.207834 8.913172 16 17 18 19 20 16 H 0.000000 17 C 2.652086 0.000000 18 H 2.741222 4.996773 0.000000 19 H 3.165253 5.745751 2.953247 0.000000 20 C 2.732352 1.390266 5.362898 5.542260 0.000000 21 C 3.917686 2.423392 6.406176 6.615019 1.385788 22 C 4.782476 2.782791 7.048599 7.709088 2.390007 23 C 4.731656 2.386612 6.782984 7.853926 2.734443 24 C 3.831997 1.386911 5.821105 6.988951 2.396741 25 H 2.457448 2.146893 5.181469 4.813373 1.081242 26 H 5.765176 3.859785 7.968711 8.601579 3.372605 27 H 5.695454 3.363199 7.552982 8.836466 3.811521 28 H 4.322249 2.137990 5.957880 7.425497 3.370309 29 N 4.627197 3.676463 7.095835 6.855658 2.397564 30 H 4.468268 4.005950 6.942321 6.308333 2.621954 31 H 5.555213 4.486754 7.938622 7.753648 3.300279 21 22 23 24 25 21 C 0.000000 22 C 1.392952 0.000000 23 C 2.389006 1.371687 0.000000 24 C 2.796138 2.413824 1.386908 0.000000 25 H 2.122440 3.361566 3.813134 3.377274 0.000000 26 H 2.149183 1.077120 2.126027 3.383875 4.256975 27 H 3.358157 2.109819 1.077144 2.133353 4.889796 28 H 3.863863 3.377441 2.139052 1.067845 4.267979 29 N 1.372438 2.402125 3.647062 4.168485 2.608975 30 H 2.070600 3.306600 4.454599 4.759599 2.407398 31 H 2.069295 2.621685 3.982609 4.762768 3.596880 26 27 28 29 30 26 H 0.000000 27 H 2.424417 0.000000 28 H 4.258244 2.461038 0.000000 29 N 2.648683 4.508579 5.236154 0.000000 30 H 3.637119 5.385370 5.814838 0.990722 0.000000 31 H 2.446699 4.674404 5.815065 0.990654 1.689882 31 31 H 0.000000 Stoichiometry C12H13N3O3 Framework group C1[X(C12H13N3O3)] Deg. of freedom 87 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 -2.922688 1.509343 0.085692 2 6 0 -3.269382 1.753471 1.539959 3 8 0 -2.187443 2.562811 -0.450636 4 8 0 0.084205 -3.046508 -0.439926 5 6 0 -0.478933 -1.975760 -0.318233 6 7 0 -1.871313 -1.935067 -0.446829 7 6 0 -2.720707 -0.873396 -0.324723 8 8 0 -3.901368 -0.970452 -0.456919 9 7 0 -2.087109 0.317651 -0.082541 10 6 0 -0.724988 0.378431 0.077252 11 6 0 0.117885 -0.653682 -0.026061 12 1 0 -3.808572 1.335854 -0.499867 13 1 0 -3.825074 0.914985 1.940791 14 1 0 -3.886973 2.641471 1.638824 15 1 0 -2.313313 -2.809636 -0.639380 16 1 0 -0.369286 1.358627 0.331982 17 6 0 1.577960 -0.431201 0.136261 18 1 0 -2.369769 1.896752 2.127195 19 1 0 -2.707943 3.355225 -0.418421 20 6 0 2.138423 0.667859 -0.504667 21 6 0 3.473553 1.001161 -0.341123 22 6 0 4.267867 0.197175 0.473117 23 6 0 3.718660 -0.903719 1.079686 24 6 0 2.382694 -1.241640 0.923098 25 1 0 1.548682 1.248535 -1.200444 26 1 0 5.312566 0.421908 0.608342 27 1 0 4.351870 -1.520874 1.694832 28 1 0 1.980377 -2.108597 1.399354 29 7 0 4.007200 2.093088 -0.978700 30 1 0 3.456926 2.669703 -1.567125 31 1 0 4.963846 2.331284 -0.881293 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6973657 0.2617739 0.2075998 Standard basis: 6-31G(d) (6D, 7F) There are 296 symmetry adapted cartesian basis functions of A symmetry. There are 296 symmetry adapted basis functions of A symmetry. 296 basis functions, 556 primitive gaussians, 296 cartesian basis functions 65 alpha electrons 65 beta electrons nuclear repulsion energy 1297.7350629148 Hartrees. NAtoms= 31 NActive= 31 NUniq= 31 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= 296 RedAO= T EigKep= 3.93D-04 NBF= 296 NBsUse= 296 1.00D-06 EigRej= -1.00D+00 NBFU= 296 Initial guess from the checkpoint file: "gau.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999938 0.010103 0.001717 0.004458 Ang= 1.28 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -849.962793981 A.U. after 16 cycles NFock= 16 Conv=0.49D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003382090 -0.000035707 -0.003301489 2 6 0.001222114 0.002483123 0.002702603 3 8 0.000264104 -0.006039519 0.000500757 4 8 0.020868302 -0.028003395 0.020475402 5 6 -0.014646757 0.020731639 -0.012888324 6 7 -0.008064343 0.002004021 -0.000375650 7 6 -0.010324785 -0.008389276 -0.007176610 8 8 0.010644306 0.006954071 0.001512043 9 7 0.003109334 0.001870574 0.002937393 10 6 0.000993923 -0.003794867 0.008683386 11 6 0.002627752 0.009713368 -0.005907066 12 1 0.001198845 0.001939463 0.000288967 13 1 0.000103960 0.000405094 0.000089283 14 1 0.000153730 -0.000290178 -0.000246358 15 1 -0.000842833 -0.000110633 -0.000057927 16 1 -0.000590935 0.001263374 -0.004082267 17 6 0.000406959 -0.001500610 -0.003582593 18 1 -0.000454155 -0.000179915 0.000217975 19 1 -0.001372588 0.000249894 -0.000600052 20 6 0.005139671 -0.004057548 -0.004942767 21 6 -0.005233407 -0.003896786 0.000290162 22 6 -0.002210114 -0.004903151 -0.000196309 23 6 -0.001795313 0.010460425 0.000784690 24 6 0.000342543 -0.001982993 0.001142220 25 1 -0.001207180 0.002941317 0.003580858 26 1 0.001097609 -0.000723766 0.000151301 27 1 0.001215357 0.000542485 -0.000271472 28 1 0.000441289 0.003754784 0.000540478 29 7 0.000303618 -0.002801524 0.000280664 30 1 0.001159373 0.000524117 -0.000476589 31 1 -0.001168289 0.000872119 -0.000072711 ------------------------------------------------------------------- Cartesian Forces: Max 0.028003395 RMS 0.006210710 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.040114209 RMS 0.004257328 Search for a local minimum. Step number 42 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 6 34 39 40 32 42 41 DE= 2.71D-04 DEPred=-4.65D-03 R=-5.83D-02 Trust test=-5.83D-02 RLast= 8.70D-01 DXMaxT set to 3.57D-01 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 1 1 0 1 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00001 0.00057 0.00234 0.00284 0.00913 Eigenvalues --- 0.01229 0.01280 0.01359 0.01374 0.01449 Eigenvalues --- 0.01694 0.01732 0.01909 0.01945 0.01980 Eigenvalues --- 0.02145 0.02274 0.02301 0.02373 0.02393 Eigenvalues --- 0.02572 0.02665 0.03075 0.04051 0.04485 Eigenvalues --- 0.04834 0.05252 0.05531 0.05619 0.08045 Eigenvalues --- 0.13920 0.15515 0.15740 0.15813 0.15971 Eigenvalues --- 0.15986 0.16019 0.16025 0.16073 0.16112 Eigenvalues --- 0.16255 0.16982 0.18418 0.18592 0.20978 Eigenvalues --- 0.22331 0.23538 0.23876 0.24181 0.24540 Eigenvalues --- 0.24888 0.25021 0.25471 0.27005 0.27848 Eigenvalues --- 0.28790 0.30998 0.31486 0.33241 0.33584 Eigenvalues --- 0.33745 0.33791 0.34030 0.34997 0.37172 Eigenvalues --- 0.37496 0.38086 0.38298 0.38907 0.39008 Eigenvalues --- 0.39547 0.40212 0.41273 0.42793 0.43291 Eigenvalues --- 0.47130 0.47894 0.48559 0.49219 0.49522 Eigenvalues --- 0.51893 0.53991 0.55161 0.58899 0.59580 Eigenvalues --- 0.74232 3.80271 RFO step: Lambda=-4.76336394D-03 EMin= 7.85785155D-06 Quartic linear search produced a step of -0.51812. Maximum step size ( 0.357) exceeded in Quadratic search. -- Step size scaled by 0.889 Iteration 1 RMS(Cart)= 0.08430520 RMS(Int)= 0.00237499 Iteration 2 RMS(Cart)= 0.00535525 RMS(Int)= 0.00074312 Iteration 3 RMS(Cart)= 0.00001022 RMS(Int)= 0.00074311 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00074311 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86260 0.00342 0.00622 0.02407 0.03029 2.89289 R2 2.63075 0.00586 0.00558 0.00746 0.01304 2.64379 R3 2.76871 -0.00100 -0.00280 0.01532 0.01252 2.78123 R4 2.03334 0.00117 0.00170 0.01261 0.01431 2.04765 R5 2.04625 0.00042 0.00023 -0.00152 -0.00129 2.04496 R6 2.05254 0.00016 0.00010 0.00083 0.00093 2.05347 R7 2.04813 0.00052 0.00074 -0.00246 -0.00172 2.04641 R8 1.79263 -0.00136 -0.00122 0.02299 0.02177 1.81440 R9 2.29774 -0.04011 -0.02579 -0.11092 -0.13671 2.16102 R10 2.64353 -0.00923 -0.01084 -0.00880 -0.02014 2.62340 R11 2.79619 -0.01128 -0.00591 0.00319 -0.00306 2.79313 R12 2.57968 0.00122 -0.00198 0.05238 0.05010 2.62979 R13 1.88718 -0.00028 -0.00025 0.00437 0.00412 1.89130 R14 2.25255 0.01209 0.00231 0.18342 0.18573 2.43827 R15 2.59016 0.00422 -0.00006 0.05296 0.05328 2.64344 R16 2.59423 0.00211 0.00285 0.01691 0.02034 2.61457 R17 2.52571 0.00236 0.00352 0.04720 0.05091 2.57663 R18 2.02844 -0.00325 -0.00626 -0.00228 -0.00854 2.01990 R19 2.80780 0.00140 0.00829 0.01018 0.01848 2.82627 R20 2.62722 0.00336 0.00472 -0.00243 0.00232 2.62954 R21 2.62088 0.00187 0.00537 0.01075 0.01610 2.63698 R22 2.61876 0.00684 0.00547 0.03547 0.04101 2.65977 R23 2.04325 -0.00379 -0.00611 0.01314 0.00703 2.05028 R24 2.63230 0.00351 0.00106 0.00306 0.00414 2.63644 R25 2.59353 0.00138 0.00253 0.04492 0.04745 2.64099 R26 2.59211 0.00893 0.00694 0.00127 0.00816 2.60028 R27 2.03546 -0.00068 -0.00088 0.00511 0.00423 2.03970 R28 2.62088 -0.00089 -0.00096 0.02452 0.02350 2.64438 R29 2.03551 -0.00072 -0.00123 0.00819 0.00696 2.04247 R30 2.01794 0.00382 0.00032 -0.01098 -0.01067 2.00727 R31 1.87219 0.00070 0.00018 0.01168 0.01186 1.88405 R32 1.87207 0.00065 0.00028 0.00298 0.00326 1.87533 A1 1.94849 0.00057 0.00260 0.02485 0.02724 1.97573 A2 1.95179 -0.00071 -0.00119 0.00607 0.00446 1.95625 A3 1.93907 -0.00098 -0.00735 -0.00737 -0.01491 1.92416 A4 1.84425 0.00063 0.00272 0.00726 0.00965 1.85390 A5 1.92536 0.00054 0.00437 -0.00038 0.00412 1.92949 A6 1.85033 0.00001 -0.00080 -0.03258 -0.03345 1.81688 A7 1.92627 0.00023 -0.00134 -0.00044 -0.00176 1.92450 A8 1.92759 -0.00058 -0.00234 0.01782 0.01547 1.94306 A9 1.92996 -0.00004 0.00052 0.00169 0.00219 1.93215 A10 1.88345 0.00017 0.00132 -0.01751 -0.01616 1.86729 A11 1.90473 0.00002 0.00114 0.00384 0.00498 1.90971 A12 1.89079 0.00021 0.00079 -0.00605 -0.00531 1.88548 A13 1.90631 0.00120 0.00169 0.00641 0.00810 1.91441 A14 2.06849 0.00396 -0.00056 0.00075 0.00072 2.06921 A15 2.23926 -0.00858 -0.00770 0.01306 0.00590 2.24516 A16 1.97537 0.00462 0.00829 -0.01413 -0.00695 1.96842 A17 2.25715 -0.00184 -0.00259 0.03235 0.02750 2.28464 A18 2.01837 0.00015 -0.00098 0.02943 0.02762 2.04599 A19 2.00748 0.00168 0.00342 -0.06001 -0.05721 1.95027 A20 2.14487 -0.00189 -0.00207 0.02610 0.02261 2.16747 A21 1.98667 0.00035 0.00039 -0.02039 -0.02142 1.96524 A22 2.15102 0.00164 0.00198 -0.00301 -0.00258 2.14844 A23 2.05267 0.00257 0.00275 0.01418 0.01456 2.06724 A24 2.11355 -0.00107 -0.00344 0.00025 -0.00539 2.10816 A25 2.11496 -0.00148 0.00054 -0.00758 -0.00805 2.10691 A26 2.19264 -0.00439 -0.00279 -0.00033 -0.00376 2.18888 A27 1.97888 0.00358 -0.00221 0.02185 0.01789 1.99677 A28 2.11126 0.00085 0.00521 -0.01938 -0.01571 2.09554 A29 2.03854 0.00278 -0.00367 0.01309 0.00909 2.04763 A30 2.15521 -0.01131 -0.01206 0.03196 0.02011 2.17532 A31 2.08936 0.00854 0.01576 -0.04512 -0.02916 2.06020 A32 2.05348 0.00813 0.01830 -0.06953 -0.05128 2.00220 A33 2.14678 -0.00985 -0.01245 0.05123 0.03868 2.18547 A34 2.08241 0.00173 -0.00561 0.01695 0.01107 2.09348 A35 2.12249 -0.00158 0.00146 -0.02098 -0.01960 2.10289 A36 2.09594 -0.00075 0.00424 0.02966 0.03394 2.12988 A37 2.06266 0.00238 -0.00484 -0.00814 -0.01297 2.04969 A38 2.07095 -0.00100 0.00138 0.01346 0.01470 2.08564 A39 2.10732 -0.00003 -0.00206 0.04391 0.04184 2.14916 A40 2.10486 0.00103 0.00068 -0.05755 -0.05686 2.04800 A41 2.08680 0.00099 -0.00107 -0.00427 -0.00554 2.08126 A42 2.10138 -0.00154 -0.00388 0.09102 0.08722 2.18860 A43 2.09471 0.00055 0.00508 -0.08659 -0.08144 2.01327 A44 2.13094 -0.00192 -0.00186 0.00283 0.00063 2.13157 A45 2.06805 0.00213 0.00587 -0.07833 -0.07241 1.99564 A46 2.08420 -0.00021 -0.00401 0.07552 0.07150 2.15570 A47 2.07214 0.00179 0.00601 -0.00731 -0.00177 2.07036 A48 2.10463 -0.00088 0.00106 -0.04388 -0.04293 2.06170 A49 2.10642 -0.00090 -0.00708 0.05122 0.04392 2.15034 A50 2.12117 -0.00065 -0.00222 -0.02668 -0.02993 2.09124 A51 2.11894 -0.00083 -0.00387 0.03713 0.03222 2.15116 A52 2.04296 0.00147 0.00614 -0.00940 -0.00429 2.03867 D1 -3.12406 -0.00014 -0.00143 -0.00413 -0.00567 -3.12973 D2 1.07793 -0.00013 -0.00074 0.00658 0.00576 1.08368 D3 -1.01478 0.00001 -0.00054 0.00150 0.00085 -1.01393 D4 -1.06182 0.00057 0.00297 0.02566 0.02868 -1.03315 D5 3.14016 0.00058 0.00366 0.03638 0.04011 -3.10291 D6 1.04746 0.00071 0.00386 0.03129 0.03520 1.08265 D7 1.00184 -0.00054 -0.00358 -0.01630 -0.01984 0.98200 D8 -1.07936 -0.00053 -0.00289 -0.00558 -0.00841 -1.08777 D9 3.11112 -0.00039 -0.00269 -0.01066 -0.01332 3.09780 D10 -1.07930 0.00017 0.00141 0.04150 0.04299 -1.03631 D11 3.07832 0.00031 -0.00041 0.01513 0.01454 3.09285 D12 1.08572 -0.00029 -0.00304 0.04946 0.04652 1.13224 D13 1.60915 -0.00072 -0.00573 0.06220 0.05672 1.66587 D14 -1.46512 -0.00090 -0.00325 -0.05206 -0.05542 -1.52053 D15 -2.55059 -0.00002 -0.00148 0.10074 0.09945 -2.45114 D16 0.65833 -0.00021 0.00100 -0.01352 -0.01269 0.64564 D17 -0.50668 0.00089 0.00441 0.08864 0.09314 -0.41354 D18 2.70223 0.00071 0.00689 -0.02563 -0.01900 2.68324 D19 3.11394 0.00033 0.00337 0.07753 0.08204 -3.08720 D20 -0.00601 0.00036 0.01021 -0.02782 -0.01896 -0.02497 D21 -0.01584 0.00020 -0.00637 0.10326 0.09788 0.08204 D22 -3.13579 0.00023 0.00047 -0.00209 -0.00313 -3.13892 D23 -3.12601 0.00054 -0.00388 0.02417 0.02054 -3.10548 D24 0.02861 -0.00029 -0.01417 0.03141 0.01681 0.04542 D25 0.00236 0.00080 0.00698 -0.00477 0.00267 0.00503 D26 -3.12621 -0.00003 -0.00332 0.00247 -0.00106 -3.12726 D27 -3.13935 0.00184 0.02342 -0.05778 -0.03447 3.10936 D28 0.03921 -0.00115 -0.00082 -0.13702 -0.13807 -0.09885 D29 -0.01929 0.00179 0.01655 0.04794 0.06303 0.04374 D30 -3.12391 -0.00120 -0.00769 -0.03130 -0.04057 3.11871 D31 -3.12389 0.00092 0.01002 -0.04169 -0.03421 3.12509 D32 -0.04967 0.00113 0.00737 0.07298 0.07795 0.02828 D33 0.05483 -0.00200 -0.01434 -0.12195 -0.13711 -0.08228 D34 3.12904 -0.00179 -0.01700 -0.00728 -0.02495 3.10409 D35 3.11514 0.00005 -0.00922 0.13196 0.12093 -3.04712 D36 0.00403 -0.00118 -0.02735 0.05174 0.02231 0.02634 D37 0.04328 -0.00030 -0.00674 0.01275 0.00536 0.04864 D38 -3.06784 -0.00153 -0.02486 -0.06746 -0.09326 3.12209 D39 -0.01679 -0.00079 -0.00109 -0.04759 -0.04861 -0.06540 D40 3.11229 -0.00015 0.00891 -0.05396 -0.04477 3.06752 D41 3.09217 0.00056 0.01833 0.03897 0.05572 -3.13529 D42 -0.06193 0.00120 0.02833 0.03261 0.05956 -0.00237 D43 2.35515 0.00069 0.21637 -0.23174 -0.01509 2.34007 D44 -0.82125 0.00108 0.22798 -0.27725 -0.04917 -0.87043 D45 -0.77305 -0.00012 0.20571 -0.22473 -0.01911 -0.79216 D46 2.33373 0.00028 0.21733 -0.27024 -0.05320 2.28053 D47 3.06942 0.00044 0.02489 -0.03797 -0.01291 3.05652 D48 -0.14317 0.00142 0.04467 -0.02927 0.01594 -0.12723 D49 -0.03869 0.00031 0.01378 0.00501 0.01857 -0.02012 D50 3.03191 0.00129 0.03356 0.01371 0.04741 3.07932 D51 -3.07123 -0.00095 -0.02337 0.00319 -0.01922 -3.09045 D52 0.06966 -0.00053 -0.02420 0.04744 0.02273 0.09238 D53 0.03500 -0.00044 -0.01141 -0.04467 -0.05609 -0.02109 D54 -3.10730 -0.00001 -0.01223 -0.00042 -0.01415 -3.12145 D55 0.01568 -0.00004 -0.00687 0.02814 0.02184 0.03751 D56 -3.13742 0.00004 -0.00659 0.00969 0.00287 -3.13455 D57 -3.05623 -0.00088 -0.02644 0.01810 -0.00759 -3.06382 D58 0.07387 -0.00079 -0.02616 -0.00036 -0.02656 0.04731 D59 0.01031 -0.00010 -0.00210 -0.02096 -0.02316 -0.01285 D60 3.12582 0.00019 0.00620 -0.01530 -0.00888 3.11695 D61 -3.11980 -0.00018 -0.00235 -0.00322 -0.00592 -3.12572 D62 -0.00428 0.00011 0.00594 0.00244 0.00836 0.00407 D63 0.00231 -0.00026 -0.00084 0.07403 0.07320 0.07551 D64 -3.12286 0.00033 -0.01118 -0.00404 -0.01514 -3.13800 D65 3.13218 -0.00019 -0.00056 0.05570 0.05507 -3.09594 D66 0.00701 0.00040 -0.01089 -0.02237 -0.03327 -0.02626 D67 -0.01333 -0.00009 0.00419 -0.01993 -0.01619 -0.02952 D68 3.12723 0.00007 0.00463 0.00663 0.00955 3.13677 D69 -3.12895 -0.00036 -0.00402 -0.02826 -0.03152 3.12271 D70 0.01161 -0.00019 -0.00358 -0.00169 -0.00579 0.00582 D71 -0.00964 0.00038 0.00263 0.05348 0.05633 0.04669 D72 3.13266 -0.00005 0.00344 0.00922 0.01215 -3.13837 D73 3.13299 0.00021 0.00219 0.02677 0.02830 -3.12190 D74 -0.00789 -0.00021 0.00300 -0.01749 -0.01588 -0.02377 Item Value Threshold Converged? Maximum Force 0.040114 0.000450 NO RMS Force 0.004257 0.000300 NO Maximum Displacement 0.278136 0.001800 NO RMS Displacement 0.084093 0.001200 NO Predicted change in Energy=-4.857462D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 6.741514 -5.082425 2.231184 2 6 0 6.992097 -4.684474 3.688012 3 8 0 6.299170 -6.402000 2.088559 4 8 0 3.030589 -1.999920 -0.320588 5 6 0 3.720541 -2.704657 0.258247 6 7 0 5.081458 -2.431425 0.279826 7 6 0 6.142878 -3.133208 0.843303 8 8 0 7.378599 -2.772553 0.755308 9 7 0 5.720444 -4.235398 1.593969 10 6 0 4.377035 -4.552115 1.689900 11 6 0 3.363705 -3.898115 1.053852 12 1 0 7.632325 -4.913618 1.637821 13 1 0 7.320012 -3.654738 3.744201 14 1 0 7.774795 -5.291729 4.134589 15 1 0 5.396655 -1.634110 -0.236514 16 1 0 4.169277 -5.423830 2.272534 17 6 0 1.977249 -4.440056 1.198283 18 1 0 6.093158 -4.808806 4.278906 19 1 0 6.953783 -7.003562 2.451147 20 6 0 1.872140 -5.818684 1.041463 21 6 0 0.642395 -6.469754 1.253262 22 6 0 -0.486262 -5.717093 1.578933 23 6 0 -0.371115 -4.351431 1.701835 24 6 0 0.852292 -3.690573 1.544648 25 1 0 2.710466 -6.426627 0.717804 26 1 0 -1.477164 -6.113675 1.739728 27 1 0 -1.294014 -3.847196 1.951215 28 1 0 0.961220 -2.638153 1.638543 29 7 0 0.476186 -7.850920 1.119460 30 1 0 1.265274 -8.428802 0.926079 31 1 0 -0.390702 -8.311355 1.265490 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530851 0.000000 3 O 1.399031 2.447099 0.000000 4 O 5.457504 6.242536 5.988816 0.000000 5 C 4.321173 5.136735 4.865153 1.143564 0.000000 6 N 3.686650 4.510267 4.529879 2.180082 1.388242 7 C 2.466582 3.349622 3.501441 3.510745 2.528569 8 O 2.814177 3.522155 4.014425 4.545295 3.692298 9 N 1.471762 2.490741 2.296455 3.987256 2.850777 10 C 2.482938 3.293709 2.697333 3.516913 2.427697 11 C 3.768063 4.552185 3.994623 2.367107 1.478060 12 H 1.083568 2.160020 2.048352 5.788003 4.699445 13 H 2.159206 1.082146 3.366113 6.136782 5.100071 14 H 2.175874 1.086649 2.756158 7.293291 6.177049 15 H 4.448489 5.220351 5.380824 2.395654 2.049443 16 H 2.595125 3.243230 2.350980 4.443428 3.413593 17 C 4.917087 5.604212 4.829162 3.061169 2.633314 18 H 2.165271 1.082915 2.716307 6.198751 5.120786 19 H 1.945305 2.628588 0.960139 6.936167 5.808894 20 C 5.066391 5.874063 4.586422 4.216651 3.705021 21 C 6.330898 7.030928 5.718515 5.306590 4.963970 22 C 7.284846 7.838391 6.838925 5.458369 5.340054 23 C 7.169662 7.633656 6.989069 4.603410 4.640847 24 C 6.090281 6.578682 6.108695 3.329023 3.294497 25 H 4.510715 5.494506 3.841662 4.558122 3.883878 26 H 8.297691 8.807202 7.789491 6.441095 6.390017 27 H 8.134734 8.507475 8.012636 5.222615 5.414545 28 H 6.303768 6.690234 6.546966 2.920244 3.086016 29 N 6.939368 7.686413 6.078295 6.544686 6.144229 30 H 6.549102 7.378670 5.549720 6.782407 6.264198 31 H 7.888413 8.574882 7.005531 7.352216 7.025092 6 7 8 9 10 6 N 0.000000 7 C 1.391625 0.000000 8 O 2.370508 1.290279 0.000000 9 N 2.321550 1.398846 2.364898 0.000000 10 C 2.642319 2.418310 3.612435 1.383568 0.000000 11 C 2.387671 2.890193 4.180358 2.441251 1.363492 12 H 3.809509 2.453481 2.329670 2.029087 3.275715 13 H 4.302269 3.173775 3.116915 2.742131 3.699534 14 H 5.504053 4.260860 4.233528 3.433794 4.250683 15 H 1.000833 1.992524 2.491559 3.197218 3.642177 16 H 3.709104 3.344361 4.430687 2.068560 1.068884 17 C 3.809760 4.380220 5.670218 3.769610 2.452186 18 H 4.761105 3.822756 4.267836 2.770667 3.116716 19 H 5.396728 4.268767 4.577966 3.149383 3.637131 20 C 4.727932 5.048787 6.299356 4.197798 2.880827 21 C 6.079553 6.446388 7.700240 5.558328 4.220844 22 C 6.594149 7.152839 8.438288 6.381132 5.002114 23 C 5.953074 6.682309 7.965352 6.093619 4.752404 24 C 4.590324 5.365896 6.637658 4.898793 3.631413 25 H 4.666377 4.758551 5.928333 3.824803 2.690022 26 H 7.661971 8.231148 9.516129 7.440076 6.059091 27 H 6.741261 7.552789 8.820389 7.034270 5.720664 28 H 4.343410 5.265650 6.479268 5.020298 3.915824 29 N 7.161316 7.378649 8.577046 6.387441 5.140441 30 H 7.137887 7.200082 8.330369 6.154613 5.029431 31 H 8.092567 8.347401 9.555137 7.353056 6.086322 11 12 13 14 15 11 C 0.000000 12 H 4.426441 0.000000 13 H 4.790572 2.473692 0.000000 14 H 5.557951 2.529252 1.743264 0.000000 15 H 3.305095 4.389365 4.860898 6.175781 0.000000 16 H 2.112331 3.557510 3.901618 4.060105 4.707840 17 C 1.495600 5.691865 5.970221 6.554294 4.650195 18 H 4.322065 3.058652 1.767188 1.755547 5.563526 19 H 4.948222 2.343029 3.608426 2.537402 6.203160 20 C 2.431770 5.861273 6.454980 6.684792 5.618371 21 C 3.749483 7.171371 7.662876 7.782089 6.943046 22 C 4.290296 8.158461 8.359403 8.657792 7.387511 23 C 3.817625 8.023416 7.988121 8.553262 6.663948 24 C 2.567323 6.890092 6.831597 7.562575 5.296491 25 H 2.633064 5.230709 6.171739 6.213681 5.576250 26 H 5.367787 9.188759 9.351716 9.592168 8.439278 27 H 4.743648 8.995277 8.800755 9.439126 7.378954 28 H 2.775122 7.048502 6.775063 7.726351 4.919048 29 N 4.895584 7.752855 8.446015 8.301214 8.043532 30 H 4.994684 7.307696 8.209345 7.906302 8.036652 31 H 5.798021 8.720791 9.342548 9.166526 8.962986 16 17 18 19 20 16 H 0.000000 17 C 2.631884 0.000000 18 H 2.846945 5.154310 0.000000 19 H 3.206389 5.736473 2.983008 0.000000 20 C 2.635960 1.391494 5.414599 5.405020 0.000000 21 C 3.817299 2.429925 6.451673 6.446200 1.407488 22 C 4.716050 2.800822 7.169630 7.600660 2.421002 23 C 4.700095 2.403380 6.974045 7.826200 2.760636 24 C 3.812661 1.395429 6.016085 7.001845 2.412911 25 H 2.356038 2.171390 5.171208 4.619856 1.084962 26 H 5.713323 3.876484 8.090727 8.507578 3.434010 27 H 5.695311 3.408747 7.804687 8.845267 3.839133 28 H 4.295762 2.114946 6.166038 7.458414 3.361853 29 N 4.567195 3.727385 7.126495 6.667134 2.466729 30 H 4.390448 4.060923 6.903208 6.059396 2.682222 31 H 5.490477 4.538575 7.961718 7.553646 3.374025 21 22 23 24 25 21 C 0.000000 22 C 1.395144 0.000000 23 C 2.390756 1.376007 0.000000 24 C 2.802286 2.428926 1.399345 0.000000 25 H 2.136702 3.385861 3.843293 3.409175 0.000000 26 H 2.203627 1.079360 2.080933 3.366874 4.321864 27 H 3.333862 2.070646 1.080827 2.190082 4.920430 28 H 3.864099 3.402738 2.171277 1.062200 4.273191 29 N 1.397550 2.385506 3.647396 4.198896 2.679915 30 H 2.081561 3.293549 4.461448 4.796248 2.478036 31 H 2.111618 2.614875 3.983940 4.793181 3.670068 26 27 28 29 30 26 H 0.000000 27 H 2.283681 0.000000 28 H 4.246787 2.577912 0.000000 29 N 2.686694 4.455921 5.260954 0.000000 30 H 3.680055 5.347147 5.842231 0.996998 0.000000 31 H 2.497018 4.605965 5.843978 0.992380 1.694476 31 31 H 0.000000 Stoichiometry C12H13N3O3 Framework group C1[X(C12H13N3O3)] Deg. of freedom 87 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 -2.865597 1.556526 0.076295 2 6 0 -3.296846 1.864252 1.512552 3 8 0 -2.075359 2.562848 -0.489504 4 8 0 0.011633 -3.050453 -0.454399 5 6 0 -0.493633 -2.034562 -0.311534 6 7 0 -1.876659 -1.961925 -0.407331 7 6 0 -2.738841 -0.871794 -0.337489 8 8 0 -4.018980 -0.949676 -0.478907 9 7 0 -2.077301 0.316760 -0.011183 10 6 0 -0.706010 0.335035 0.171811 11 6 0 0.127007 -0.732186 0.009844 12 1 0 -3.733652 1.361587 -0.542251 13 1 0 -3.893784 1.052295 1.906800 14 1 0 -3.910104 2.760175 1.557733 15 1 0 -2.365965 -2.808521 -0.620688 16 1 0 -0.303592 1.298776 0.399355 17 6 0 1.597850 -0.504745 0.157195 18 1 0 -2.432872 2.017104 2.147288 19 1 0 -2.562293 3.390310 -0.497686 20 6 0 2.080782 0.623345 -0.498888 21 6 0 3.426721 1.010055 -0.357728 22 6 0 4.289241 0.227852 0.410806 23 6 0 3.802099 -0.900582 1.029453 24 6 0 2.456499 -1.274753 0.942709 25 1 0 1.458005 1.213653 -1.162837 26 1 0 5.339688 0.422390 0.564864 27 1 0 4.538431 -1.449052 1.599701 28 1 0 2.061734 -2.140173 1.415442 29 7 0 3.967750 2.136223 -0.983971 30 1 0 3.376758 2.742878 -1.509996 31 1 0 4.917131 2.408773 -0.888004 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6827857 0.2606257 0.2052297 Standard basis: 6-31G(d) (6D, 7F) There are 296 symmetry adapted cartesian basis functions of A symmetry. There are 296 symmetry adapted basis functions of A symmetry. 296 basis functions, 556 primitive gaussians, 296 cartesian basis functions 65 alpha electrons 65 beta electrons nuclear repulsion energy 1288.4526216131 Hartrees. NAtoms= 31 NActive= 31 NUniq= 31 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= 296 RedAO= T EigKep= 4.26D-04 NBF= 296 NBsUse= 296 1.00D-06 EigRej= -1.00D+00 NBFU= 296 Lowest energy guess from the checkpoint file: "gau.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999889 0.013337 0.000529 0.006549 Ang= 1.70 deg. B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999989 0.003449 -0.001955 0.002362 Ang= 0.53 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) = -849.935391748 A.U. after 14 cycles NFock= 14 Conv=0.75D-08 -V/T= 2.0022 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 0.006626383 0.006760410 -0.005153310 2 6 -0.001708083 -0.002115038 -0.003725060 3 8 0.007661263 -0.005653527 0.007439838 4 8 -0.073510710 0.062434014 -0.054102331 5 6 0.054277676 -0.065435905 0.058081003 6 7 0.059994838 -0.009341489 0.007559497 7 6 0.068196433 0.020542667 0.008155090 8 8 -0.124361872 -0.034936535 0.004673637 9 7 0.008815447 0.017105932 -0.012648238 10 6 -0.012618911 0.013806279 -0.018986264 11 6 0.020424424 -0.007360782 0.017780728 12 1 -0.001654907 -0.001505180 0.004485579 13 1 -0.001313477 0.001087466 -0.001578968 14 1 -0.000442841 -0.002127117 -0.002486713 15 1 -0.005987314 -0.000098104 -0.000848369 16 1 0.001702663 0.001415291 0.002022960 17 6 0.004730974 -0.006395279 -0.001026981 18 1 -0.001463837 0.000370537 0.000522279 19 1 -0.008929741 0.009565415 -0.004862145 20 6 -0.020408659 -0.020572588 -0.000107799 21 6 -0.014148523 -0.020152259 -0.001640764 22 6 0.004329594 0.013342210 0.000798903 23 6 0.004504854 0.007773517 0.002703694 24 6 0.000056429 -0.011422824 -0.007028049 25 1 -0.003880698 0.007115022 0.002774136 26 1 0.007243690 -0.010653166 -0.002823731 27 1 0.008618832 0.008688625 -0.000812685 28 1 -0.004477778 0.009140469 0.002467333 29 7 0.022630076 0.011199967 -0.003813520 30 1 -0.004444477 0.001835269 0.001002750 31 1 -0.000461746 0.005586704 0.001177499 ------------------------------------------------------------------- Cartesian Forces: Max 0.124361872 RMS 0.024143926 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.129187398 RMS 0.015470348 Search for a local minimum. Step number 43 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Iteration 1 RMS(Cart)= 0.08391481 RMS(Int)= 0.00223989 Iteration 2 RMS(Cart)= 0.00530865 RMS(Int)= 0.00000334 Iteration 3 RMS(Cart)= 0.00000759 RMS(Int)= 0.00000000 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Update second derivatives using D2CorX and points 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 6 34 39 40 32 42 41 DE= 2.71D-04 DEPred=-4.86D-03 R=-5.58D-02 Trust test=-5.58D-02 RLast= 8.70D-01 DXMaxT set to 1.78D-01 ITU= -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 1 1 0 ITU= 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.51812. Iteration 1 RMS(Cart)= 0.14726855 RMS(Int)= 0.00587409 Iteration 2 RMS(Cart)= 0.01771567 RMS(Int)= 0.00020380 Iteration 3 RMS(Cart)= 0.00013816 RMS(Int)= 0.00019555 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00019555 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86260 0.00342 0.00622 0.00000 0.03652 2.89911 R2 2.63075 0.00586 0.00558 0.00000 0.01862 2.64937 R3 2.76871 -0.00100 -0.00280 0.00000 0.00972 2.77843 R4 2.03334 0.00117 0.00170 0.00000 0.01601 2.04935 R5 2.04625 0.00042 0.00023 0.00000 -0.00106 2.04519 R6 2.05254 0.00016 0.00010 0.00000 0.00102 2.05356 R7 2.04813 0.00052 0.00074 0.00000 -0.00098 2.04716 R8 1.79263 -0.00136 -0.00122 0.00000 0.02055 1.81318 R9 2.29774 -0.04011 -0.02579 0.00000 -0.16250 2.13523 R10 2.64353 -0.00923 -0.01084 0.00000 -0.03104 2.61250 R11 2.79619 -0.01128 -0.00591 0.00000 -0.00903 2.78715 R12 2.57968 0.00122 -0.00198 0.00000 0.04812 2.62780 R13 1.88718 -0.00028 -0.00025 0.00000 0.00387 1.89105 R14 2.25255 0.01209 0.00231 0.00000 0.18804 2.44059 R15 2.59016 0.00422 -0.00006 0.00000 0.05328 2.64344 R16 2.59423 0.00211 0.00285 0.00000 0.02325 2.61748 R17 2.52571 0.00236 0.00352 0.00000 0.05444 2.58016 R18 2.02844 -0.00325 -0.00626 0.00000 -0.01481 2.01364 R19 2.80780 0.00140 0.00829 0.00000 0.02677 2.83457 R20 2.62722 0.00336 0.00472 0.00000 0.00702 2.63424 R21 2.62088 0.00187 0.00537 0.00000 0.02141 2.64230 R22 2.61876 0.00684 0.00547 0.00000 0.04652 2.66528 R23 2.04325 -0.00379 -0.00611 0.00000 0.00091 2.04417 R24 2.63230 0.00351 0.00106 0.00000 0.00526 2.63756 R25 2.59353 0.00138 0.00253 0.00000 0.04998 2.64352 R26 2.59211 0.00893 0.00694 0.00000 0.01512 2.60723 R27 2.03546 -0.00068 -0.00088 0.00000 0.00336 2.03882 R28 2.62088 -0.00089 -0.00096 0.00000 0.02251 2.64338 R29 2.03551 -0.00072 -0.00123 0.00000 0.00573 2.04123 R30 2.01794 0.00382 0.00032 0.00000 -0.01035 2.00758 R31 1.87219 0.00070 0.00018 0.00000 0.01204 1.88423 R32 1.87207 0.00065 0.00028 0.00000 0.00354 1.87561 A1 1.94849 0.00057 0.00260 0.00000 0.02983 1.97832 A2 1.95179 -0.00071 -0.00119 0.00000 0.00314 1.95493 A3 1.93907 -0.00098 -0.00735 0.00000 -0.02234 1.91672 A4 1.84425 0.00063 0.00272 0.00000 0.01235 1.85660 A5 1.92536 0.00054 0.00437 0.00000 0.00862 1.93398 A6 1.85033 0.00001 -0.00080 0.00000 -0.03433 1.81600 A7 1.92627 0.00023 -0.00134 0.00000 -0.00310 1.92317 A8 1.92759 -0.00058 -0.00234 0.00000 0.01313 1.94072 A9 1.92996 -0.00004 0.00052 0.00000 0.00271 1.93267 A10 1.88345 0.00017 0.00132 0.00000 -0.01484 1.86861 A11 1.90473 0.00002 0.00114 0.00000 0.00612 1.91085 A12 1.89079 0.00021 0.00079 0.00000 -0.00452 1.88627 A13 1.90631 0.00120 0.00169 0.00000 0.00979 1.91609 A14 2.06849 0.00396 -0.00056 0.00000 0.00024 2.06873 A15 2.23926 -0.00858 -0.00770 0.00000 -0.00172 2.23754 A16 1.97537 0.00462 0.00829 0.00000 0.00139 1.97675 A17 2.25715 -0.00184 -0.00259 0.00000 0.02516 2.28230 A18 2.01837 0.00015 -0.00098 0.00000 0.02679 2.04517 A19 2.00748 0.00168 0.00342 0.00000 -0.05367 1.95381 A20 2.14487 -0.00189 -0.00207 0.00000 0.01973 2.16460 A21 1.98667 0.00035 0.00039 0.00000 -0.02151 1.96516 A22 2.15102 0.00164 0.00198 0.00000 -0.00137 2.14965 A23 2.05267 0.00257 0.00275 0.00000 0.01727 2.06994 A24 2.11355 -0.00107 -0.00344 0.00000 -0.00887 2.10467 A25 2.11496 -0.00148 0.00054 0.00000 -0.00717 2.10778 A26 2.19264 -0.00439 -0.00279 0.00000 -0.00686 2.18579 A27 1.97888 0.00358 -0.00221 0.00000 0.01511 1.99399 A28 2.11126 0.00085 0.00521 0.00000 -0.01106 2.10019 A29 2.03854 0.00278 -0.00367 0.00000 0.00548 2.04402 A30 2.15521 -0.01131 -0.01206 0.00000 0.00802 2.16323 A31 2.08936 0.00854 0.01576 0.00000 -0.01343 2.07593 A32 2.05348 0.00813 0.01830 0.00000 -0.03282 2.02066 A33 2.14678 -0.00985 -0.01245 0.00000 0.02645 2.17324 A34 2.08241 0.00173 -0.00561 0.00000 0.00547 2.08788 A35 2.12249 -0.00158 0.00146 0.00000 -0.01828 2.10421 A36 2.09594 -0.00075 0.00424 0.00000 0.03810 2.13403 A37 2.06266 0.00238 -0.00484 0.00000 -0.01790 2.04475 A38 2.07095 -0.00100 0.00138 0.00000 0.01614 2.08709 A39 2.10732 -0.00003 -0.00206 0.00000 0.03976 2.14708 A40 2.10486 0.00103 0.00068 0.00000 -0.05622 2.04865 A41 2.08680 0.00099 -0.00107 0.00000 -0.00660 2.08020 A42 2.10138 -0.00154 -0.00388 0.00000 0.08330 2.18467 A43 2.09471 0.00055 0.00508 0.00000 -0.07641 2.01830 A44 2.13094 -0.00192 -0.00186 0.00000 -0.00128 2.12965 A45 2.06805 0.00213 0.00587 0.00000 -0.06652 2.00152 A46 2.08420 -0.00021 -0.00401 0.00000 0.06752 2.15172 A47 2.07214 0.00179 0.00601 0.00000 0.00410 2.07623 A48 2.10463 -0.00088 0.00106 0.00000 -0.04178 2.06285 A49 2.10642 -0.00090 -0.00708 0.00000 0.03692 2.14334 A50 2.12117 -0.00065 -0.00222 0.00000 -0.03239 2.08878 A51 2.11894 -0.00083 -0.00387 0.00000 0.02811 2.14705 A52 2.04296 0.00147 0.00614 0.00000 0.00161 2.04458 D1 -3.12406 -0.00014 -0.00143 0.00000 -0.00713 -3.13119 D2 1.07793 -0.00013 -0.00074 0.00000 0.00499 1.08291 D3 -1.01478 0.00001 -0.00054 0.00000 0.00028 -1.01450 D4 -1.06182 0.00057 0.00297 0.00000 0.03163 -1.03020 D5 -3.14302 0.00058 0.00366 0.00000 0.04374 -3.09928 D6 1.04746 0.00071 0.00386 0.00000 0.03904 1.08649 D7 1.00184 -0.00054 -0.00358 0.00000 -0.02337 0.97847 D8 -1.07936 -0.00053 -0.00289 0.00000 -0.01125 -1.09061 D9 3.11112 -0.00039 -0.00269 0.00000 -0.01596 3.09516 D10 -1.07930 0.00017 0.00141 0.00000 0.04440 -1.03489 D11 3.07832 0.00031 -0.00041 0.00000 0.01407 3.09239 D12 1.08572 -0.00029 -0.00304 0.00000 0.04353 1.12925 D13 1.60915 -0.00072 -0.00573 0.00000 0.05101 1.66017 D14 -1.46512 -0.00090 -0.00325 0.00000 -0.05866 -1.52377 D15 -2.55059 -0.00002 -0.00148 0.00000 0.09800 -2.45259 D16 0.65833 -0.00021 0.00100 0.00000 -0.01167 0.64666 D17 -0.50668 0.00089 0.00441 0.00000 0.09751 -0.40917 D18 2.70223 0.00071 0.00689 0.00000 -0.01216 2.69007 D19 -3.16924 0.00033 0.00337 0.00000 0.08524 -3.08400 D20 -0.00601 0.00036 0.01021 0.00000 -0.00867 -0.01467 D21 -0.01584 0.00020 -0.00637 0.00000 0.09157 0.07573 D22 -3.13579 0.00023 0.00047 0.00000 -0.00233 -3.13812 D23 -3.12601 0.00054 -0.00388 0.00000 0.01675 -3.10926 D24 0.02861 -0.00029 -0.01417 0.00000 0.00247 0.03108 D25 0.00236 0.00080 0.00698 0.00000 0.00969 0.01204 D26 -3.12621 -0.00003 -0.00332 0.00000 -0.00459 -3.13080 D27 3.14383 0.00184 0.02342 0.00000 -0.01103 3.13280 D28 0.03921 -0.00115 -0.00082 0.00000 -0.13886 -0.09965 D29 -0.01929 0.00179 0.01655 0.00000 0.07980 0.06051 D30 3.15928 -0.00120 -0.00769 0.00000 -0.04803 3.11125 D31 3.15930 0.00092 0.01002 0.00000 -0.02437 3.13493 D32 -0.04967 0.00113 0.00737 0.00000 0.08543 0.03576 D33 0.05483 -0.00200 -0.01434 0.00000 -0.15146 -0.09663 D34 3.12904 -0.00179 -0.01700 0.00000 -0.04165 3.08739 D35 -3.16805 0.00005 -0.00922 0.00000 0.11162 -3.05643 D36 0.00403 -0.00118 -0.02735 0.00000 -0.00516 -0.00114 D37 0.04328 -0.00030 -0.00674 0.00000 -0.00138 0.04189 D38 3.21535 -0.00153 -0.02486 0.00000 -0.11817 3.09718 D39 -0.01679 -0.00079 -0.00109 0.00000 -0.04979 -0.06658 D40 3.11229 -0.00015 0.00891 0.00000 -0.03609 3.07620 D41 -3.19101 0.00056 0.01833 0.00000 0.07402 -3.11699 D42 -0.06193 0.00120 0.02833 0.00000 0.08772 0.02579 D43 2.35515 0.00069 0.21637 0.00000 0.20138 2.55653 D44 -0.82125 0.00108 0.22798 0.00000 0.17870 -0.64255 D45 -0.77305 -0.00012 0.20571 0.00000 0.18671 -0.58634 D46 2.33373 0.00028 0.21733 0.00000 0.16403 2.49776 D47 3.06942 0.00044 0.02489 0.00000 0.01122 3.08064 D48 -0.14317 0.00142 0.04467 0.00000 0.06036 -0.08280 D49 -0.03869 0.00031 0.01378 0.00000 0.03223 -0.00645 D50 3.03191 0.00129 0.03356 0.00000 0.08137 3.11328 D51 -3.07123 -0.00095 -0.02337 0.00000 -0.04332 -3.11455 D52 0.06966 -0.00053 -0.02420 0.00000 -0.00186 0.06780 D53 0.03500 -0.00044 -0.01141 0.00000 -0.06752 -0.03252 D54 -3.10730 -0.00001 -0.01223 0.00000 -0.02606 -3.13336 D55 0.01568 -0.00004 -0.00687 0.00000 0.01490 0.03057 D56 -3.13742 0.00004 -0.00659 0.00000 -0.00364 -3.14106 D57 -3.05623 -0.00088 -0.02644 0.00000 -0.03403 -3.09025 D58 0.07387 -0.00079 -0.02616 0.00000 -0.05257 0.02130 D59 0.01031 -0.00010 -0.00210 0.00000 -0.02512 -0.01481 D60 3.12582 0.00019 0.00620 0.00000 -0.00222 3.12360 D61 -3.11980 -0.00018 -0.00235 0.00000 -0.00823 -3.12803 D62 -0.00428 0.00011 0.00594 0.00000 0.01466 0.01038 D63 0.00231 -0.00026 -0.00084 0.00000 0.07228 0.07458 D64 -3.12286 0.00033 -0.01118 0.00000 -0.02639 3.13394 D65 -3.15101 -0.00019 -0.00056 0.00000 0.05458 -3.09643 D66 0.00701 0.00040 -0.01089 0.00000 -0.04408 -0.03707 D67 -0.01333 -0.00009 0.00419 0.00000 -0.01193 -0.02526 D68 3.12723 0.00007 0.00463 0.00000 0.01410 3.14133 D69 3.15423 -0.00036 -0.00402 0.00000 -0.03501 3.11922 D70 0.01161 -0.00019 -0.00358 0.00000 -0.00899 0.00262 D71 -0.00964 0.00038 0.00263 0.00000 0.05887 0.04923 D72 -3.15052 -0.00005 0.00344 0.00000 0.01543 -3.13509 D73 -3.15019 0.00021 0.00219 0.00000 0.03066 -3.11953 D74 -0.00789 -0.00021 0.00300 0.00000 -0.01278 -0.02067 Item Value Threshold Converged? Maximum Force 0.129187 0.000450 NO RMS Force 0.015470 0.000300 NO Maximum Displacement 0.724922 0.001800 NO RMS Displacement 0.161785 0.001200 NO Predicted change in Energy=-6.582939D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 6.772846 -5.091913 2.155801 2 6 0 7.022021 -4.786313 3.638407 3 8 0 6.359800 -6.411144 1.922173 4 8 0 2.997191 -1.918868 -0.130415 5 6 0 3.699010 -2.639829 0.383758 6 7 0 5.048531 -2.341079 0.411621 7 6 0 6.127955 -3.061776 0.910758 8 8 0 7.353215 -2.656761 0.859008 9 7 0 5.733960 -4.224414 1.581441 10 6 0 4.397248 -4.578852 1.659597 11 6 0 3.366218 -3.896695 1.080075 12 1 0 7.660226 -4.857989 1.577955 13 1 0 7.327328 -3.755274 3.761078 14 1 0 7.820825 -5.405140 4.038262 15 1 0 5.339453 -1.497713 -0.041698 16 1 0 4.218236 -5.504246 2.156629 17 6 0 1.977566 -4.454155 1.184255 18 1 0 6.129068 -4.970771 4.223358 19 1 0 7.027869 -7.021835 2.240554 20 6 0 1.881029 -5.844789 1.183815 21 6 0 0.631378 -6.476972 1.351021 22 6 0 -0.521405 -5.700964 1.481334 23 6 0 -0.412507 -4.325725 1.461495 24 6 0 0.823430 -3.681205 1.344266 25 1 0 2.741796 -6.483446 1.037770 26 1 0 -1.521636 -6.088461 1.597089 27 1 0 -1.348772 -3.797590 1.567603 28 1 0 0.922245 -2.623498 1.333463 29 7 0 0.475434 -7.867116 1.359464 30 1 0 1.279526 -8.454432 1.307628 31 1 0 -0.403085 -8.312034 1.483435 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534145 0.000000 3 O 1.401984 2.454399 0.000000 4 O 5.436044 6.214944 5.975015 0.000000 5 C 4.312925 5.122748 4.865115 1.129915 0.000000 6 N 3.685446 4.503996 4.535044 2.163345 1.382474 7 C 2.467281 3.348650 3.506420 3.491699 2.521020 8 O 2.819302 3.517064 4.026485 4.527515 3.685019 9 N 1.470282 2.491173 2.299905 3.966850 2.843656 10 C 2.480508 3.293656 2.697749 3.498545 2.423863 11 C 3.767075 4.549878 3.999140 2.348034 1.474897 12 H 1.084467 2.158218 2.054723 5.770689 4.694419 13 H 2.161242 1.082267 3.372140 6.104604 5.080866 14 H 2.177160 1.086700 2.761244 7.266319 6.163741 15 H 4.449932 5.214317 5.388850 2.381477 2.043647 16 H 2.587673 3.251508 2.337462 4.424529 3.408453 17 C 4.934101 5.619584 4.855750 3.032436 2.626013 18 H 2.168851 1.083308 2.724585 6.170746 5.106956 19 H 1.948543 2.636586 0.959493 6.921571 5.807838 20 C 5.043952 5.794411 4.574420 4.287875 3.770532 21 C 6.346943 6.995054 5.757201 5.344906 5.006958 22 C 7.350643 7.898913 6.931787 5.411330 5.327957 23 C 7.259367 7.760368 7.101081 4.466897 4.572563 24 C 6.168001 6.701260 6.199833 3.163187 3.205620 25 H 4.408597 5.288091 3.725232 4.718607 4.014646 26 H 8.372795 8.880127 7.894735 6.386671 6.373412 27 H 8.245116 8.679631 8.147298 5.029936 5.312439 28 H 6.403034 6.870066 6.652807 2.635306 2.934728 29 N 6.927720 7.585693 6.087878 6.630282 6.218358 30 H 6.496345 7.201658 5.510160 6.908830 6.365300 31 H 7.894000 8.497459 7.038642 7.418824 7.085928 6 7 8 9 10 6 N 0.000000 7 C 1.390574 0.000000 8 O 2.368835 1.291502 0.000000 9 N 2.320612 1.398848 2.366734 0.000000 10 C 2.643717 2.420254 3.615677 1.385112 0.000000 11 C 2.386829 2.890147 4.181203 2.442330 1.365360 12 H 3.810002 2.453444 2.335924 2.027789 3.275914 13 H 4.290888 3.169189 3.103129 2.740388 3.698631 14 H 5.497872 4.258925 4.228463 3.432941 4.249903 15 H 1.000700 1.993791 2.491968 3.197674 3.643566 16 H 3.706759 3.341389 4.429456 2.065485 1.065570 17 C 3.806951 4.386257 5.677501 3.784315 2.469081 18 H 4.755226 3.823294 4.262865 2.773604 3.118601 19 H 5.401135 4.273204 4.590032 3.151856 3.636736 20 C 4.785952 5.084889 6.341438 4.198666 2.856628 21 C 6.123669 6.486120 7.747204 5.582424 4.228457 22 C 6.592215 7.176688 8.465465 6.428049 5.048174 23 C 5.904574 6.684200 7.965857 6.148473 4.820484 24 C 4.529596 5.358135 6.627447 4.946174 3.698294 25 H 4.782499 4.815603 5.995053 3.788384 2.598975 26 H 7.656063 8.255187 9.543810 7.491234 6.108683 27 H 6.662072 7.541506 8.805009 7.095595 5.799619 28 H 4.237427 5.241200 6.448534 5.077108 4.000677 29 N 7.235240 7.432605 8.643039 6.400832 5.126732 30 H 7.237493 7.262610 8.408563 6.148984 4.986400 31 H 8.156053 8.399264 9.619366 7.374386 6.083656 11 12 13 14 15 11 C 0.000000 12 H 4.428372 0.000000 13 H 4.785203 2.468365 0.000000 14 H 5.556060 2.525525 1.744256 0.000000 15 H 3.302597 4.393259 4.848642 6.170191 0.000000 16 H 2.114030 3.549620 3.911471 4.065588 4.705537 17 C 1.499989 5.710579 5.978997 6.572169 4.641745 18 H 4.320557 3.058646 1.768321 1.756410 5.556647 19 H 4.951859 2.349711 3.615534 2.544451 6.210906 20 C 2.451860 5.876073 6.377344 6.604720 5.688554 21 C 3.769693 7.216461 7.619170 7.749724 6.992757 22 C 4.304649 8.225511 8.401520 8.730303 7.371336 23 C 3.822082 8.091100 8.094352 8.694402 6.583485 24 C 2.565541 6.941269 6.938815 7.693705 5.204133 25 H 2.661385 5.208154 5.990528 5.996852 5.724562 26 H 5.381659 9.263963 9.403763 9.680280 8.416361 27 H 4.741164 9.071196 8.949180 9.631712 7.253388 28 H 2.767352 7.103035 6.942572 7.914787 4.761321 29 N 4.919241 7.792549 8.344066 8.197075 8.135799 30 H 5.017870 7.329448 8.042226 7.716419 8.166984 31 H 5.819412 8.772476 9.258023 9.088996 9.040892 16 17 18 19 20 16 H 0.000000 17 C 2.658723 0.000000 18 H 2.864829 5.170881 0.000000 19 H 3.194395 5.763186 2.991023 0.000000 20 C 2.554383 1.393981 5.296089 5.384431 0.000000 21 C 3.802729 2.435533 6.383068 6.480991 1.410404 22 C 4.791547 2.808495 7.230537 7.701471 2.425055 23 C 4.828655 2.409524 7.129950 7.952053 2.764954 24 C 3.938035 1.398243 6.172677 7.103394 2.413577 25 H 2.095365 2.173368 4.889762 4.484081 1.081726 26 H 5.796596 3.884044 8.165770 8.624342 3.436321 27 H 5.852453 3.412119 8.021688 9.000930 3.843167 28 H 4.454196 2.118317 6.400952 7.579369 3.364279 29 N 4.497465 3.733015 6.968090 6.665226 2.469080 30 H 4.249754 4.062597 6.644955 5.997177 2.680927 31 H 5.449171 4.543153 7.832001 7.580034 3.375536 21 22 23 24 25 21 C 0.000000 22 C 1.395736 0.000000 23 C 2.393693 1.379687 0.000000 24 C 2.802363 2.430390 1.398817 0.000000 25 H 2.133549 3.384894 3.845118 3.409783 0.000000 26 H 2.201581 1.078895 2.087053 3.370183 4.318067 27 H 3.338711 2.077213 1.080175 2.186753 4.922123 28 H 3.864475 3.402468 2.166918 1.062368 4.277546 29 N 1.398889 2.387625 3.652438 4.200378 2.674776 30 H 2.081424 3.294709 4.464625 4.795107 2.468975 31 H 2.110711 2.613750 3.986381 4.792523 3.665054 26 27 28 29 30 26 H 0.000000 27 H 2.297573 0.000000 28 H 4.248296 2.567262 0.000000 29 N 2.684840 4.464537 5.262684 0.000000 30 H 3.678059 5.353664 5.841926 0.997091 0.000000 31 H 2.491656 4.613200 5.842810 0.992530 1.697753 31 31 H 0.000000 Stoichiometry C12H13N3O3 Framework group C1[X(C12H13N3O3)] Deg. of freedom 87 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 -2.889989 1.542886 0.029412 2 6 0 -3.297734 1.895133 1.465820 3 8 0 -2.124268 2.539923 -0.591192 4 8 0 0.018166 -3.033092 -0.362548 5 6 0 -0.492271 -2.030889 -0.254142 6 7 0 -1.871658 -1.980633 -0.331604 7 6 0 -2.744303 -0.898557 -0.295563 8 8 0 -4.028220 -1.002222 -0.389300 9 7 0 -2.091469 0.309774 -0.030010 10 6 0 -0.715551 0.352963 0.123355 11 6 0 0.125604 -0.714470 -0.007991 12 1 0 -3.772537 1.313560 -0.557603 13 1 0 -3.875875 1.088921 1.898345 14 1 0 -3.922271 2.784108 1.490161 15 1 0 -2.352065 -2.843241 -0.494443 16 1 0 -0.323183 1.331213 0.279925 17 6 0 1.604592 -0.491410 0.105181 18 1 0 -2.423555 2.081647 2.077849 19 1 0 -2.620591 3.360612 -0.618750 20 6 0 2.071739 0.731021 -0.375048 21 6 0 3.433559 1.076760 -0.251954 22 6 0 4.325351 0.170102 0.323160 23 6 0 3.851640 -1.043523 0.777304 24 6 0 2.496786 -1.384239 0.706785 25 1 0 1.424617 1.442303 -0.870470 26 1 0 5.384512 0.333837 0.447193 27 1 0 4.603407 -1.688393 1.208312 28 1 0 2.117714 -2.312512 1.057839 29 7 0 3.957170 2.288650 -0.714602 30 1 0 3.345251 2.977255 -1.096138 31 1 0 4.914303 2.534610 -0.622318 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6870017 0.2619487 0.2017489 Standard basis: 6-31G(d) (6D, 7F) There are 296 symmetry adapted cartesian basis functions of A symmetry. There are 296 symmetry adapted basis functions of A symmetry. 296 basis functions, 556 primitive gaussians, 296 cartesian basis functions 65 alpha electrons 65 beta electrons nuclear repulsion energy 1288.5712865043 Hartrees. NAtoms= 31 NActive= 31 NUniq= 31 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= 296 RedAO= T EigKep= 4.25D-04 NBF= 296 NBsUse= 296 1.00D-06 EigRej= -1.00D+00 NBFU= 296 Lowest energy guess from the checkpoint file: "gau.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999973 0.005930 -0.000132 0.004305 Ang= 0.84 deg. B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999969 -0.007496 -0.001099 -0.002099 Ang= -0.90 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) = -849.931851379 A.U. after 13 cycles NFock= 13 Conv=0.72D-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 0.008052721 0.007134771 -0.003283902 2 6 -0.002398559 -0.003070325 -0.005267523 3 8 0.007814405 -0.002948615 0.007077037 4 8 -0.099791764 0.090733253 -0.066619421 5 6 0.073679244 -0.090900192 0.065378300 6 7 0.065750882 -0.009258887 0.007076803 7 6 0.068897915 0.025101939 0.014251961 8 8 -0.123601850 -0.040619313 0.000179877 9 7 0.006320610 0.016790579 -0.012376242 10 6 -0.013079645 0.017804661 -0.020966845 11 6 0.018925496 -0.014705926 0.018923466 12 1 -0.002196897 -0.002912830 0.004125853 13 1 -0.001408815 0.000983270 -0.001568372 14 1 -0.000461380 -0.001829763 -0.002453319 15 1 -0.005569829 -0.000212844 -0.000741205 16 1 0.002054422 0.001013506 0.004900665 17 6 0.005116282 -0.005162903 0.001947359 18 1 -0.001223412 0.000403263 0.000438829 19 1 -0.008466680 0.009507050 -0.003888074 20 6 -0.023695540 -0.018470357 0.001569954 21 6 -0.011069983 -0.018244464 -0.000504614 22 6 0.004933359 0.016093710 -0.000304386 23 6 0.005415996 0.003077494 0.002589056 24 6 0.001489434 -0.011219262 -0.005600239 25 1 -0.003653131 0.005622103 -0.001334061 26 1 0.006902402 -0.010333975 -0.001223783 27 1 0.008084963 0.008110255 -0.000875693 28 1 -0.004480648 0.008299545 0.000504419 29 7 0.022744455 0.012486245 -0.003040075 30 1 -0.005044684 0.001528435 0.000521584 31 1 -0.000039770 0.005199577 0.000562593 ------------------------------------------------------------------- Cartesian Forces: Max 0.123601850 RMS 0.028120065 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.150192503 RMS 0.017558894 Search for a local minimum. Step number 44 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 6 34 39 40 32 44 41 ITU= 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 1 1 ITU= 0 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.95997. Iteration 1 RMS(Cart)= 0.13157014 RMS(Int)= 0.00697045 Iteration 2 RMS(Cart)= 0.02185182 RMS(Int)= 0.00012088 Iteration 3 RMS(Cart)= 0.00024925 RMS(Int)= 0.00002884 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00002884 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89911 -0.01014 -0.02352 0.00000 -0.02352 2.87559 R2 2.64937 -0.00651 -0.00753 0.00000 -0.00753 2.64183 R3 2.77843 -0.00637 -0.01452 0.00000 -0.01452 2.76391 R4 2.04935 -0.00462 -0.01222 0.00000 -0.01222 2.03713 R5 2.04519 0.00036 0.00144 0.00000 0.00144 2.04663 R6 2.05356 -0.00020 -0.00081 0.00000 -0.00081 2.05276 R7 2.04716 0.00118 0.00231 0.00000 0.00231 2.04947 R8 1.81318 -0.01324 -0.02199 0.00000 -0.02199 1.79119 R9 2.13523 0.15019 0.10821 0.00000 0.10821 2.24344 R10 2.61250 0.01938 0.00971 0.00000 0.00973 2.62223 R11 2.78715 -0.00098 -0.00228 0.00000 -0.00227 2.78488 R12 2.62780 -0.03855 -0.04986 0.00000 -0.04985 2.57796 R13 1.89105 -0.00146 -0.00418 0.00000 -0.00418 1.88687 R14 2.44059 -0.13001 -0.17623 0.00000 -0.17623 2.26435 R15 2.64344 -0.03474 -0.05126 0.00000 -0.05127 2.59216 R16 2.61748 -0.00844 -0.01704 0.00000 -0.01706 2.60043 R17 2.58016 -0.02888 -0.04574 0.00000 -0.04575 2.53441 R18 2.01364 0.00106 0.00261 0.00000 0.00261 2.01624 R19 2.83457 -0.00545 -0.01033 0.00000 -0.01033 2.82424 R20 2.63424 0.00241 0.00200 0.00000 0.00200 2.63624 R21 2.64230 -0.00861 -0.01060 0.00000 -0.01061 2.63169 R22 2.66528 -0.02003 -0.03452 0.00000 -0.03452 2.63076 R23 2.04417 -0.00605 -0.01221 0.00000 -0.01221 2.03196 R24 2.63756 -0.00260 -0.00308 0.00000 -0.00308 2.63448 R25 2.64352 -0.02107 -0.04330 0.00000 -0.04330 2.60022 R26 2.60723 0.00428 -0.00166 0.00000 -0.00166 2.60557 R27 2.03882 -0.00282 -0.00485 0.00000 -0.00485 2.03397 R28 2.64338 -0.01663 -0.02338 0.00000 -0.02338 2.62000 R29 2.04123 -0.00313 -0.00778 0.00000 -0.00778 2.03345 R30 2.00758 0.00784 0.01052 0.00000 0.01052 2.01811 R31 1.88423 -0.00500 -0.01123 0.00000 -0.01123 1.87300 R32 1.87561 -0.00223 -0.00288 0.00000 -0.00288 1.87273 A1 1.97832 -0.00189 -0.02382 0.00000 -0.02381 1.95451 A2 1.95493 -0.00179 -0.00522 0.00000 -0.00520 1.94972 A3 1.91672 0.00043 0.00783 0.00000 0.00784 1.92456 A4 1.85660 0.00016 -0.00681 0.00000 -0.00680 1.84980 A5 1.93398 0.00066 -0.00018 0.00000 -0.00018 1.93380 A6 1.81600 0.00282 0.03147 0.00000 0.03148 1.84748 A7 1.92317 -0.00186 0.00050 0.00000 0.00050 1.92367 A8 1.94072 -0.00367 -0.01695 0.00000 -0.01695 1.92378 A9 1.93267 0.00074 -0.00164 0.00000 -0.00164 1.93103 A10 1.86861 0.00311 0.01669 0.00000 0.01669 1.88530 A11 1.91085 0.00035 -0.00376 0.00000 -0.00376 1.90709 A12 1.88627 0.00150 0.00580 0.00000 0.00580 1.89207 A13 1.91609 -0.00255 -0.00627 0.00000 -0.00627 1.90983 A14 2.06873 0.01216 -0.00127 0.00000 -0.00129 2.06744 A15 2.23754 -0.00580 -0.01261 0.00000 -0.01263 2.22491 A16 1.97675 -0.00635 0.01402 0.00000 0.01407 1.99082 A17 2.28230 -0.00954 -0.02896 0.00000 -0.02887 2.25344 A18 2.04517 -0.00038 -0.02753 0.00000 -0.02750 2.01767 A19 1.95381 0.00996 0.05786 0.00000 0.05790 2.01171 A20 2.16460 -0.00997 -0.02278 0.00000 -0.02274 2.14185 A21 1.96516 0.01338 0.02138 0.00000 0.02142 1.98658 A22 2.14965 -0.00313 0.00498 0.00000 0.00502 2.15467 A23 2.06994 -0.00334 -0.01147 0.00000 -0.01139 2.05855 A24 2.10467 0.00137 0.00213 0.00000 0.00222 2.10690 A25 2.10778 0.00199 0.00788 0.00000 0.00793 2.11571 A26 2.18579 -0.00035 0.00141 0.00000 0.00142 2.18721 A27 1.99399 -0.00253 -0.01860 0.00000 -0.01855 1.97544 A28 2.10019 0.00308 0.02027 0.00000 0.02031 2.12051 A29 2.04402 0.00102 -0.01205 0.00000 -0.01204 2.03198 A30 2.16323 -0.01605 -0.03005 0.00000 -0.03006 2.13317 A31 2.07593 0.01504 0.04208 0.00000 0.04208 2.11801 A32 2.02066 0.02100 0.06542 0.00000 0.06543 2.08609 A33 2.17324 -0.02146 -0.04847 0.00000 -0.04846 2.12478 A34 2.08788 0.00055 -0.01566 0.00000 -0.01564 2.07224 A35 2.10421 0.00284 0.02024 0.00000 0.02025 2.12445 A36 2.13403 -0.00399 -0.02871 0.00000 -0.02871 2.10532 A37 2.04475 0.00113 0.00822 0.00000 0.00822 2.05298 A38 2.08709 -0.00410 -0.01294 0.00000 -0.01293 2.07415 A39 2.14708 -0.01238 -0.04198 0.00000 -0.04198 2.10510 A40 2.04865 0.01649 0.05523 0.00000 0.05523 2.10388 A41 2.08020 0.00266 0.00435 0.00000 0.00436 2.08456 A42 2.18467 -0.01372 -0.08715 0.00000 -0.08715 2.09752 A43 2.01830 0.01106 0.08276 0.00000 0.08276 2.10106 A44 2.12965 -0.00205 -0.00222 0.00000 -0.00221 2.12744 A45 2.00152 0.01232 0.07474 0.00000 0.07474 2.07626 A46 2.15172 -0.01025 -0.07224 0.00000 -0.07224 2.07948 A47 2.07623 0.00017 0.00721 0.00000 0.00722 2.08346 A48 2.06285 0.00523 0.04208 0.00000 0.04209 2.10494 A49 2.14334 -0.00536 -0.04856 0.00000 -0.04855 2.09479 A50 2.08878 0.00512 0.02698 0.00000 0.02701 2.11579 A51 2.14705 -0.00700 -0.03416 0.00000 -0.03413 2.11293 A52 2.04458 0.00183 0.00984 0.00000 0.00987 2.05445 D1 -3.13119 0.00095 0.00420 0.00000 0.00420 -3.12699 D2 1.08291 0.00058 -0.00616 0.00000 -0.00616 1.07675 D3 -1.01450 0.00063 -0.00127 0.00000 -0.00126 -1.01576 D4 -1.03020 -0.00153 -0.02486 0.00000 -0.02486 -1.05506 D5 -3.09928 -0.00189 -0.03522 0.00000 -0.03522 -3.13450 D6 1.08649 -0.00184 -0.03032 0.00000 -0.03033 1.05617 D7 0.97847 0.00114 0.01580 0.00000 0.01580 0.99427 D8 -1.09061 0.00078 0.00544 0.00000 0.00544 -1.08518 D9 3.09516 0.00083 0.01033 0.00000 0.01033 3.10549 D10 -1.03489 -0.00095 -0.04001 0.00000 -0.04002 -1.07491 D11 3.09239 0.00240 -0.01426 0.00000 -0.01426 3.07813 D12 1.12925 -0.00129 -0.04742 0.00000 -0.04742 1.08183 D13 1.66017 0.00132 -0.05959 0.00000 -0.05960 1.60057 D14 -1.52377 0.00209 0.05029 0.00000 0.05029 -1.47348 D15 -2.45259 -0.00207 -0.09682 0.00000 -0.09683 -2.54941 D16 0.64666 -0.00130 0.01306 0.00000 0.01306 0.65972 D17 -0.40917 0.00003 -0.08544 0.00000 -0.08545 -0.49462 D18 2.69007 0.00080 0.02443 0.00000 0.02444 2.71451 D19 -3.08400 -0.00155 -0.07558 0.00000 -0.07564 3.12354 D20 -0.01467 -0.00031 0.02723 0.00000 0.02728 0.01261 D21 0.07573 -0.00218 -0.09970 0.00000 -0.09974 -0.02401 D22 -3.13812 -0.00095 0.00310 0.00000 0.00318 -3.13494 D23 -3.10926 -0.00081 -0.02327 0.00000 -0.02328 -3.13254 D24 0.03108 -0.00127 -0.02863 0.00000 -0.02863 0.00245 D25 0.01204 0.00013 0.00362 0.00000 0.00361 0.01565 D26 -3.13080 -0.00033 -0.00174 0.00000 -0.00174 -3.13254 D27 3.13280 -0.00115 0.05398 0.00000 0.05399 -3.09639 D28 -0.09965 0.00221 0.13178 0.00000 0.13180 0.03215 D29 0.06051 -0.00205 -0.04594 0.00000 -0.04588 0.01463 D30 3.11125 0.00131 0.03186 0.00000 0.03192 -3.14001 D31 3.13493 0.00046 0.04197 0.00000 0.04206 -3.10620 D32 0.03576 -0.00029 -0.06836 0.00000 -0.06827 -0.03251 D33 -0.09663 0.00337 0.11882 0.00000 0.11885 0.02223 D34 3.08739 0.00261 0.00849 0.00000 0.00852 3.09592 D35 -3.05643 -0.00073 -0.12424 0.00000 -0.12418 3.10258 D36 -0.00114 0.00211 -0.04572 0.00000 -0.04564 -0.04678 D37 0.04189 -0.00008 -0.01115 0.00000 -0.01113 0.03076 D38 3.09718 0.00276 0.06737 0.00000 0.06740 -3.11860 D39 -0.06658 0.00091 0.04577 0.00000 0.04576 -0.02081 D40 3.07620 0.00137 0.05114 0.00000 0.05112 3.12732 D41 -3.11699 -0.00182 -0.03710 0.00000 -0.03704 3.12916 D42 0.02579 -0.00136 -0.03172 0.00000 -0.03169 -0.00590 D43 2.55653 -0.00266 0.20757 0.00000 0.20756 2.76410 D44 -0.64255 -0.00063 0.25087 0.00000 0.25086 -0.39170 D45 -0.58634 -0.00313 0.20190 0.00000 0.20191 -0.38442 D46 2.49776 -0.00110 0.24520 0.00000 0.24521 2.74297 D47 3.08064 0.00006 0.03535 0.00000 0.03531 3.11596 D48 -0.08280 -0.00066 0.02482 0.00000 0.02478 -0.05802 D49 -0.00645 -0.00104 -0.00541 0.00000 -0.00541 -0.01186 D50 3.11328 -0.00176 -0.01594 0.00000 -0.01594 3.09734 D51 -3.11455 -0.00065 -0.00172 0.00000 -0.00179 -3.11634 D52 0.06780 -0.00150 -0.04305 0.00000 -0.04305 0.02475 D53 -0.03252 0.00204 0.04367 0.00000 0.04368 0.01116 D54 -3.13336 0.00119 0.00235 0.00000 0.00242 -3.13094 D55 0.03057 -0.00057 -0.02702 0.00000 -0.02705 0.00353 D56 -3.14106 0.00011 -0.00871 0.00000 -0.00870 3.13342 D57 -3.09025 0.00018 -0.01633 0.00000 -0.01636 -3.10661 D58 0.02130 0.00086 0.00198 0.00000 0.00199 0.02329 D59 -0.01481 0.00081 0.02023 0.00000 0.02024 0.00543 D60 3.12360 0.00020 0.01362 0.00000 0.01363 3.13723 D61 -3.12803 0.00063 0.00354 0.00000 0.00356 -3.12448 D62 0.01038 0.00003 -0.00307 0.00000 -0.00306 0.00732 D63 0.07458 0.00005 -0.07094 0.00000 -0.07095 0.00364 D64 3.13394 -0.00063 0.00462 0.00000 0.00461 3.13856 D65 -3.09643 0.00040 -0.05343 0.00000 -0.05342 3.13334 D66 -0.03707 -0.00028 0.02214 0.00000 0.02214 -0.01493 D67 -0.02526 0.00040 0.01921 0.00000 0.01923 -0.00603 D68 3.14133 -0.00044 -0.00496 0.00000 -0.00490 3.13643 D69 3.11922 0.00099 0.02617 0.00000 0.02616 -3.13781 D70 0.00262 0.00015 0.00200 0.00000 0.00203 0.00465 D71 0.04923 -0.00195 -0.05164 0.00000 -0.05166 -0.00243 D72 -3.13509 -0.00079 -0.00843 0.00000 -0.00842 3.13967 D73 -3.11953 -0.00070 -0.02538 0.00000 -0.02535 3.13830 D74 -0.02067 0.00046 0.01783 0.00000 0.01789 -0.00279 Item Value Threshold Converged? Maximum Force 0.150193 0.000450 NO RMS Force 0.017559 0.000300 NO Maximum Displacement 0.531211 0.001800 NO RMS Displacement 0.146705 0.001200 NO Predicted change in Energy=-1.316600D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 6.838351 -5.057772 2.083588 2 6 0 6.996956 -4.811880 3.576889 3 8 0 6.505770 -6.386625 1.804413 4 8 0 2.894724 -1.884213 0.086580 5 6 0 3.677631 -2.656000 0.534679 6 7 0 5.022112 -2.312730 0.528554 7 6 0 6.092093 -3.016272 0.998872 8 8 0 7.210593 -2.587118 0.974876 9 7 0 5.764590 -4.245303 1.512508 10 6 0 4.457040 -4.670903 1.565327 11 6 0 3.398930 -3.983390 1.110992 12 1 0 7.735725 -4.769726 1.560293 13 1 0 7.239500 -3.772611 3.761403 14 1 0 7.803959 -5.420926 3.974127 15 1 0 5.236454 -1.414751 0.148195 16 1 0 4.346741 -5.635183 2.008479 17 6 0 2.014569 -4.539845 1.197576 18 1 0 6.084413 -5.065660 4.105164 19 1 0 7.201286 -6.955666 2.105888 20 6 0 1.833727 -5.918221 1.313797 21 6 0 0.566509 -6.483171 1.427982 22 6 0 -0.546886 -5.644221 1.421163 23 6 0 -0.368712 -4.282741 1.295690 24 6 0 0.891646 -3.716298 1.182250 25 1 0 2.676603 -6.585375 1.288055 26 1 0 -1.536905 -6.058311 1.504101 27 1 0 -1.233684 -3.642713 1.286498 28 1 0 0.994961 -2.657853 1.084735 29 7 0 0.413982 -7.846725 1.531766 30 1 0 1.198058 -8.453027 1.530642 31 1 0 -0.484737 -8.255770 1.615917 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521699 0.000000 3 O 1.397998 2.421313 0.000000 4 O 5.441664 6.130399 6.021820 0.000000 5 C 4.261195 4.992071 4.850583 1.187178 0.000000 6 N 3.640345 4.408866 4.519477 2.214666 1.387624 7 C 2.429245 3.269428 3.489886 3.512407 2.484935 8 O 2.733485 3.430113 3.952361 4.462047 3.560946 9 N 1.462600 2.470101 2.284691 3.980471 2.799542 10 C 2.467571 3.243058 2.682938 3.520393 2.393648 11 C 3.732272 4.439913 3.988586 2.389601 1.473695 12 H 1.078002 2.148073 2.046154 5.825230 4.689120 13 H 2.151192 1.083030 3.346825 5.995619 4.934114 14 H 2.153699 1.086274 2.706571 7.191797 6.041623 15 H 4.425316 5.137683 5.392008 2.389118 2.029778 16 H 2.558743 3.187691 2.295150 4.457782 3.390475 17 C 4.931748 5.528047 4.893846 3.010211 2.598861 18 H 2.157604 1.084533 2.686251 6.036947 4.934311 19 H 1.932412 2.607952 0.947859 6.952964 5.776847 20 C 5.136069 5.744954 4.721026 4.347988 3.827413 21 C 6.465105 6.982955 5.951961 5.326383 5.012415 22 C 7.438042 7.889835 7.101972 5.269104 5.249940 23 C 7.291311 7.728966 7.207192 4.226689 4.426998 24 C 6.162407 6.649015 6.247889 2.927345 3.050457 25 H 4.504064 5.200913 3.868934 4.857165 4.124272 26 H 8.454691 8.869996 8.054974 6.250744 6.301340 27 H 8.233802 8.623008 8.227784 4.644985 5.065555 28 H 6.395508 6.846502 6.692585 2.281213 2.738481 29 N 7.025332 7.531823 6.270256 6.617719 6.212022 30 H 6.606543 7.146488 5.702348 6.936376 6.383240 31 H 8.004594 8.466493 7.238537 7.372677 7.060581 6 7 8 9 10 6 N 0.000000 7 C 1.364196 0.000000 8 O 2.250320 1.198244 0.000000 9 N 2.292221 1.371714 2.264851 0.000000 10 C 2.637269 2.394176 3.503263 1.376086 0.000000 11 C 2.401054 2.863742 4.061635 2.413744 1.341152 12 H 3.803289 2.468060 2.319969 2.040264 3.280178 13 H 4.183225 3.085477 3.028360 2.730627 3.656742 14 H 5.410317 4.191061 4.168700 3.405977 4.191267 15 H 0.998490 2.005153 2.440301 3.186268 3.635695 16 H 3.699324 3.305186 4.308211 2.046472 1.066951 17 C 3.801703 4.357403 5.555304 3.774731 2.473475 18 H 4.636727 3.721438 4.148512 2.738089 3.042194 19 H 5.365970 4.239648 4.512592 3.124461 3.611541 20 C 4.876676 5.162767 6.334177 4.276660 2.915619 21 C 6.168788 6.537248 7.715464 5.659968 4.294113 22 C 6.550521 7.152657 8.350062 6.465296 5.099746 23 C 5.790546 6.590451 7.773282 6.137247 4.848840 24 C 4.411130 5.250554 6.422394 4.912688 3.710802 25 H 4.932925 4.948505 6.053198 3.880977 2.629075 26 H 7.615890 8.228662 9.425921 7.523224 6.152725 27 H 6.440366 7.358137 8.515703 7.027804 5.789582 28 H 4.079999 5.110439 6.217005 5.045032 4.033525 29 N 7.270928 7.473835 8.612056 6.449777 5.141331 30 H 7.302795 7.334349 8.418334 6.209548 4.992657 31 H 8.174807 8.431357 9.579282 7.426212 6.105324 11 12 13 14 15 11 C 0.000000 12 H 4.430348 0.000000 13 H 4.671090 2.466853 0.000000 14 H 5.446864 2.501062 1.755224 0.000000 15 H 3.301724 4.415454 4.756781 6.105676 0.000000 16 H 2.105290 3.526344 3.861343 3.982717 4.697264 17 C 1.494522 5.737250 5.870414 6.480939 4.609550 18 H 4.165116 3.048077 1.767589 1.760745 5.450300 19 H 4.927691 2.315520 3.588040 2.491778 6.196359 20 C 2.496910 6.017755 6.310055 6.555023 5.763542 21 C 3.791041 7.372317 7.571050 7.745444 7.009644 22 C 4.292323 8.329811 8.343109 8.735222 7.277080 23 C 3.784026 8.123365 8.014041 8.675370 6.399999 24 C 2.522477 6.934987 6.852040 7.647248 5.024315 25 H 2.706184 5.381953 5.903315 5.904295 5.881111 26 H 5.368641 9.361906 9.345862 9.682925 8.323432 27 H 4.648438 9.044082 8.828186 9.595018 6.937019 28 H 2.745324 7.079835 6.884874 7.895923 4.518038 29 N 4.900237 7.942082 8.255749 8.152386 8.157254 30 H 4.999760 7.503911 7.961257 7.668258 8.231472 31 H 5.795778 8.929255 9.185078 9.071933 9.038018 16 17 18 19 20 16 H 0.000000 17 C 2.701176 0.000000 18 H 2.782076 5.029332 0.000000 19 H 3.146679 5.793379 2.969281 0.000000 20 C 2.622581 1.395038 5.156251 5.523982 0.000000 21 C 3.917424 2.434436 6.294752 6.686035 1.392138 22 C 4.928753 2.798337 7.177237 7.888150 2.398734 23 C 4.957082 2.399116 7.081591 8.068817 2.743330 24 C 4.037630 1.392631 6.109749 7.152493 2.398601 25 H 2.052130 2.151899 4.675340 4.612886 1.075266 26 H 5.920366 3.874618 8.113901 8.804736 3.378906 27 H 5.969282 3.371039 7.970207 9.099218 3.819384 28 H 4.577360 2.143415 6.389291 7.617900 3.374314 29 N 4.537044 3.689040 6.819860 6.869578 2.404645 30 H 4.252385 4.011311 6.479112 6.213835 2.622278 31 H 5.510423 4.497736 7.715367 7.810588 3.306159 21 22 23 24 25 21 C 0.000000 22 C 1.394106 0.000000 23 C 2.394583 1.378810 0.000000 24 C 2.796727 2.417301 1.386444 0.000000 25 H 2.117197 3.360710 3.817869 3.380661 0.000000 26 H 2.147243 1.076330 2.135593 3.389170 4.251838 27 H 3.365845 2.120345 1.076057 2.129157 4.893834 28 H 3.864511 3.377703 2.131752 1.067937 4.277229 29 N 1.375978 2.405519 3.656545 4.172619 2.601894 30 H 2.071166 3.308505 4.461082 4.759398 2.394383 31 H 2.069431 2.619538 3.987601 4.763329 3.590513 26 27 28 29 30 26 H 0.000000 27 H 2.444260 0.000000 28 H 4.260203 2.444896 0.000000 29 N 2.646724 4.522021 5.240398 0.000000 30 H 3.635299 5.395563 5.815852 0.991151 0.000000 31 H 2.438932 4.685054 5.814494 0.991006 1.696461 31 31 H 0.000000 Stoichiometry C12H13N3O3 Framework group C1[X(C12H13N3O3)] Deg. of freedom 87 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 -2.968045 1.481345 -0.011877 2 6 0 -3.276582 1.827682 1.437406 3 8 0 -2.278000 2.509853 -0.660267 4 8 0 0.104099 -3.004535 -0.236650 5 6 0 -0.471260 -1.967118 -0.190609 6 7 0 -1.855680 -1.974140 -0.284594 7 6 0 -2.726728 -0.925251 -0.238355 8 8 0 -3.915460 -1.067917 -0.286839 9 7 0 -2.116193 0.296949 -0.115576 10 6 0 -0.748261 0.403633 -0.010731 11 6 0 0.114654 -0.622326 -0.049134 12 1 0 -3.876236 1.237955 -0.539170 13 1 0 -3.797305 1.007236 1.915601 14 1 0 -3.915286 2.704996 1.486065 15 1 0 -2.277452 -2.874620 -0.375296 16 1 0 -0.412784 1.410282 0.101065 17 6 0 1.589213 -0.402532 0.055563 18 1 0 -2.363205 2.038352 1.982908 19 1 0 -2.814258 3.291357 -0.670987 20 6 0 2.122435 0.846518 -0.263307 21 6 0 3.484869 1.110534 -0.153230 22 6 0 4.333585 0.094518 0.283719 23 6 0 3.807979 -1.143135 0.588796 24 6 0 2.451704 -1.409801 0.480933 25 1 0 1.490320 1.633674 -0.633461 26 1 0 5.391123 0.273830 0.372864 27 1 0 4.470682 -1.923216 0.920755 28 1 0 2.076953 -2.379985 0.723409 29 7 0 3.987666 2.348165 -0.483051 30 1 0 3.394460 3.075589 -0.801391 31 1 0 4.955946 2.544130 -0.404790 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7056568 0.2637989 0.2015361 Standard basis: 6-31G(d) (6D, 7F) There are 296 symmetry adapted cartesian basis functions of A symmetry. There are 296 symmetry adapted basis functions of A symmetry. 296 basis functions, 556 primitive gaussians, 296 cartesian basis functions 65 alpha electrons 65 beta electrons nuclear repulsion energy 1297.7884919431 Hartrees. NAtoms= 31 NActive= 31 NUniq= 31 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= 296 RedAO= T EigKep= 3.89D-04 NBF= 296 NBsUse= 296 1.00D-06 EigRej= -1.00D+00 NBFU= 296 Lowest energy guess from the checkpoint file: "gau.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 0.000173 0.000008 0.000156 Ang= 0.03 deg. B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999975 -0.005760 0.000140 -0.004149 Ang= -0.81 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) = -849.963123368 A.U. after 9 cycles NFock= 9 Conv=0.37D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000132246 0.000071641 -0.000328429 2 6 -0.000128974 -0.000248593 -0.000472632 3 8 0.000491503 0.000135746 0.000406544 4 8 -0.011156414 0.009651259 -0.005610485 5 6 0.007513252 -0.009794635 0.002867544 6 7 0.003883223 0.000174768 0.000541082 7 6 -0.000973371 -0.000139270 0.000425555 8 8 0.000514168 0.000094301 -0.000245831 9 7 -0.000320970 -0.000160896 0.000240147 10 6 -0.000923377 0.001723042 0.000665471 11 6 0.001232899 -0.001612697 0.002029344 12 1 -0.000058370 -0.000200501 0.000169426 13 1 -0.000067614 0.000075618 -0.000068590 14 1 0.000025707 -0.000091476 -0.000054736 15 1 -0.000244654 -0.000143176 0.000008386 16 1 0.000002165 0.000277346 0.000876209 17 6 0.000315894 -0.000181406 -0.000959828 18 1 -0.000046590 0.000007957 0.000034718 19 1 -0.000336904 0.000336266 -0.000109438 20 6 -0.001367454 -0.001243421 -0.001280601 21 6 0.000497126 -0.000947104 -0.000035048 22 6 -0.000419349 0.001134083 0.000037790 23 6 0.000072814 -0.000134100 0.000194221 24 6 0.000439571 -0.000239582 0.002079859 25 1 -0.000205137 0.000144111 -0.001131615 26 1 0.000222389 -0.000361270 -0.000127563 27 1 0.000306216 0.000221001 -0.000012479 28 1 -0.000104826 0.000447997 -0.000356261 29 7 0.000935155 0.001039925 0.000496963 30 1 -0.000065961 -0.000094192 -0.000090243 31 1 -0.000164363 0.000057259 -0.000189482 ------------------------------------------------------------------- Cartesian Forces: Max 0.011156414 RMS 0.002221746 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015749286 RMS 0.001399547 Search for a local minimum. Step number 45 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 6 34 39 40 32 41 45 ITU= 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 1 ITU= 1 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00001 0.00093 0.00211 0.00279 0.00481 Eigenvalues --- 0.01182 0.01278 0.01361 0.01373 0.01452 Eigenvalues --- 0.01683 0.01734 0.01906 0.01941 0.01989 Eigenvalues --- 0.02166 0.02233 0.02296 0.02347 0.02386 Eigenvalues --- 0.02458 0.02665 0.03076 0.04229 0.04807 Eigenvalues --- 0.05186 0.05534 0.05642 0.07594 0.11674 Eigenvalues --- 0.13019 0.15591 0.15692 0.15899 0.15980 Eigenvalues --- 0.15993 0.16018 0.16048 0.16081 0.16171 Eigenvalues --- 0.16312 0.16853 0.18529 0.18675 0.21098 Eigenvalues --- 0.22455 0.23629 0.23798 0.24134 0.24545 Eigenvalues --- 0.24868 0.25034 0.25777 0.26945 0.27943 Eigenvalues --- 0.30529 0.31538 0.31918 0.33375 0.33667 Eigenvalues --- 0.33758 0.33791 0.35368 0.37099 0.37197 Eigenvalues --- 0.37982 0.38307 0.38880 0.39262 0.39653 Eigenvalues --- 0.40090 0.41151 0.42807 0.43233 0.46292 Eigenvalues --- 0.48027 0.48597 0.49261 0.51172 0.52579 Eigenvalues --- 0.53755 0.56088 0.59554 0.60136 0.79409 Eigenvalues --- 0.97634 2.07265 RFO step: Lambda=-5.48527133D-03 EMin= 9.85127109D-06 Quartic linear search produced a step of -0.01144. Iteration 1 RMS(Cart)= 0.15820585 RMS(Int)= 0.03678234 Iteration 2 RMS(Cart)= 0.15453862 RMS(Int)= 0.00655487 Iteration 3 RMS(Cart)= 0.02401559 RMS(Int)= 0.00018198 Iteration 4 RMS(Cart)= 0.00023644 RMS(Int)= 0.00015423 Iteration 5 RMS(Cart)= 0.00000003 RMS(Int)= 0.00015423 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87559 -0.00061 -0.00001 -0.01021 -0.01022 2.86537 R2 2.64183 -0.00054 -0.00000 -0.00802 -0.00802 2.63381 R3 2.76391 -0.00021 -0.00001 0.00465 0.00464 2.76856 R4 2.03713 -0.00018 -0.00001 -0.00330 -0.00331 2.03382 R5 2.04663 0.00005 0.00000 -0.00058 -0.00058 2.04605 R6 2.05276 0.00005 -0.00000 -0.00025 -0.00025 2.05251 R7 2.04947 0.00005 0.00000 -0.00140 -0.00140 2.04807 R8 1.79119 -0.00048 -0.00001 0.00640 0.00639 1.79759 R9 2.24344 0.01575 0.00005 0.04829 0.04834 2.29179 R10 2.62223 0.00299 0.00000 0.01941 0.01940 2.64163 R11 2.78488 0.00067 -0.00000 0.01422 0.01422 2.79910 R12 2.57796 -0.00045 -0.00002 0.00623 0.00619 2.58415 R13 1.88687 -0.00018 -0.00000 0.00056 0.00055 1.88743 R14 2.26435 0.00052 -0.00008 0.00015 0.00006 2.26442 R15 2.59216 -0.00010 -0.00002 -0.00177 -0.00179 2.59038 R16 2.60043 -0.00024 -0.00001 -0.00085 -0.00085 2.59958 R17 2.53441 -0.00132 -0.00002 -0.00420 -0.00421 2.53020 R18 2.01624 0.00011 0.00000 0.01233 0.01233 2.02858 R19 2.82424 -0.00045 -0.00000 -0.00979 -0.00980 2.81444 R20 2.63624 0.00028 0.00000 -0.01367 -0.01365 2.62258 R21 2.63169 -0.00039 -0.00001 0.00418 0.00416 2.63585 R22 2.63076 -0.00114 -0.00002 -0.00338 -0.00337 2.62739 R23 2.03196 -0.00022 -0.00001 0.01072 0.01072 2.04267 R24 2.63448 0.00059 -0.00000 -0.00604 -0.00603 2.62845 R25 2.60022 -0.00106 -0.00002 -0.00694 -0.00696 2.59326 R26 2.60557 -0.00013 -0.00000 -0.00307 -0.00308 2.60249 R27 2.03397 -0.00008 -0.00000 0.00166 0.00166 2.03563 R28 2.62000 -0.00047 -0.00001 -0.00452 -0.00456 2.61544 R29 2.03345 -0.00011 -0.00000 0.00202 0.00202 2.03547 R30 2.01811 0.00047 0.00001 -0.00120 -0.00120 2.01691 R31 1.87300 0.00001 -0.00001 0.00052 0.00051 1.87351 R32 1.87273 0.00011 -0.00000 0.00114 0.00114 1.87387 A1 1.95451 -0.00021 -0.00001 -0.00347 -0.00347 1.95104 A2 1.94972 -0.00014 -0.00000 0.00242 0.00238 1.95211 A3 1.92456 0.00006 0.00000 0.01319 0.01317 1.93773 A4 1.84980 0.00019 -0.00000 -0.00657 -0.00658 1.84322 A5 1.93380 -0.00000 -0.00000 -0.00816 -0.00815 1.92565 A6 1.84748 0.00012 0.00001 0.00199 0.00192 1.84940 A7 1.92367 -0.00010 0.00000 0.00037 0.00037 1.92404 A8 1.92378 -0.00010 -0.00001 0.00223 0.00223 1.92600 A9 1.93103 0.00005 -0.00000 0.00129 0.00129 1.93233 A10 1.88530 0.00012 0.00001 -0.00010 -0.00010 1.88520 A11 1.90709 0.00001 -0.00000 -0.00203 -0.00203 1.90506 A12 1.89207 0.00003 0.00000 -0.00187 -0.00187 1.89019 A13 1.90983 -0.00011 -0.00000 -0.00256 -0.00256 1.90726 A14 2.06744 0.00162 -0.00000 0.00724 0.00715 2.07459 A15 2.22491 -0.00066 -0.00001 0.00944 0.00935 2.23425 A16 1.99082 -0.00095 0.00001 -0.01658 -0.01655 1.97428 A17 2.25344 -0.00030 -0.00001 0.00389 0.00394 2.25738 A18 2.01767 -0.00005 -0.00001 0.00783 0.00776 2.02543 A19 2.01171 0.00035 0.00003 -0.01143 -0.01146 2.00025 A20 2.14185 -0.00008 -0.00001 -0.00159 -0.00194 2.13992 A21 1.98658 0.00012 0.00001 0.00225 0.00206 1.98864 A22 2.15467 -0.00004 0.00000 -0.00014 -0.00047 2.15420 A23 2.05855 -0.00026 -0.00001 -0.00446 -0.00453 2.05402 A24 2.10690 -0.00002 -0.00000 0.00588 0.00583 2.11272 A25 2.11571 0.00029 0.00000 -0.00142 -0.00130 2.11441 A26 2.18721 0.00024 0.00000 0.00225 0.00207 2.18928 A27 1.97544 -0.00023 -0.00001 0.00281 0.00242 1.97786 A28 2.12051 -0.00001 0.00001 -0.00475 -0.00510 2.11541 A29 2.03198 0.00060 -0.00001 0.00943 0.00945 2.04143 A30 2.13317 -0.00170 -0.00001 0.02751 0.02735 2.16052 A31 2.11801 0.00110 0.00002 -0.03680 -0.03690 2.08110 A32 2.08609 0.00145 0.00003 -0.03379 -0.03383 2.05226 A33 2.12478 -0.00156 -0.00002 0.02445 0.02433 2.14911 A34 2.07224 0.00011 -0.00001 0.00904 0.00894 2.08118 A35 2.12445 -0.00003 0.00001 0.00050 0.00026 2.12471 A36 2.10532 -0.00009 -0.00001 -0.01308 -0.01338 2.09194 A37 2.05298 0.00011 0.00000 0.01135 0.01101 2.06398 A38 2.07415 -0.00003 -0.00001 -0.00571 -0.00568 2.06847 A39 2.10510 -0.00051 -0.00002 -0.00697 -0.00701 2.09809 A40 2.10388 0.00054 0.00003 0.01271 0.01272 2.11660 A41 2.08456 -0.00000 0.00000 0.00516 0.00511 2.08967 A42 2.09752 -0.00042 -0.00004 0.00939 0.00930 2.10682 A43 2.10106 0.00042 0.00004 -0.01471 -0.01471 2.08635 A44 2.12744 -0.00010 -0.00000 0.00246 0.00241 2.12985 A45 2.07626 0.00042 0.00004 -0.01316 -0.01310 2.06316 A46 2.07948 -0.00031 -0.00003 0.01071 0.01069 2.09017 A47 2.08346 0.00005 0.00000 -0.01180 -0.01184 2.07161 A48 2.10494 0.00011 0.00002 -0.00609 -0.00604 2.09889 A49 2.09479 -0.00016 -0.00002 0.01789 0.01789 2.11268 A50 2.11579 0.00021 0.00001 0.00225 0.00175 2.11755 A51 2.11293 -0.00023 -0.00002 0.00613 0.00560 2.11853 A52 2.05445 0.00001 0.00000 -0.00804 -0.00855 2.04590 D1 -3.12699 -0.00002 0.00000 0.00260 0.00260 -3.12438 D2 1.07675 -0.00004 -0.00000 0.00110 0.00109 1.07784 D3 -1.01576 -0.00005 -0.00000 0.00116 0.00115 -1.01461 D4 -1.05506 -0.00001 -0.00001 -0.00645 -0.00648 -1.06154 D5 -3.13450 -0.00003 -0.00002 -0.00796 -0.00800 3.14068 D6 1.05617 -0.00004 -0.00001 -0.00790 -0.00794 1.04823 D7 0.99427 0.00009 0.00001 0.00597 0.00600 1.00026 D8 -1.08518 0.00007 0.00000 0.00446 0.00448 -1.08070 D9 3.10549 0.00007 0.00000 0.00452 0.00454 3.11003 D10 -1.07491 -0.00002 -0.00002 -0.00488 -0.00489 -1.07980 D11 3.07813 0.00016 -0.00001 -0.00150 -0.00151 3.07662 D12 1.08183 -0.00009 -0.00002 0.00373 0.00369 1.08552 D13 1.60057 0.00011 -0.00003 0.00580 0.00574 1.60631 D14 -1.47348 0.00009 0.00002 0.00584 0.00590 -1.46758 D15 -2.54941 -0.00010 -0.00005 -0.00130 -0.00139 -2.55080 D16 0.65972 -0.00012 0.00001 -0.00127 -0.00123 0.65849 D17 -0.49462 0.00004 -0.00004 -0.01278 -0.01285 -0.50747 D18 2.71451 0.00002 0.00001 -0.01275 -0.01270 2.70182 D19 3.12354 0.00000 -0.00004 -0.00556 -0.00539 3.11815 D20 0.01261 -0.00007 0.00001 -0.01743 -0.01735 -0.00475 D21 -0.02401 0.00003 -0.00005 0.01217 0.01214 -0.01187 D22 -3.13494 -0.00004 0.00000 0.00030 0.00017 -3.13477 D23 -3.13254 0.00009 -0.00001 0.00660 0.00645 -3.12609 D24 0.00245 0.00009 -0.00001 0.02998 0.03035 0.03280 D25 0.01565 0.00005 0.00000 -0.01302 -0.01301 0.00264 D26 -3.13254 0.00005 -0.00000 0.01035 0.01089 -3.12166 D27 -3.09639 -0.00017 0.00003 -0.04176 -0.04176 -3.13814 D28 0.03215 -0.00006 0.00006 0.00177 0.00175 0.03389 D29 0.01463 -0.00010 -0.00002 -0.02964 -0.02966 -0.01503 D30 -3.14001 0.00001 0.00001 0.01389 0.01384 -3.12617 D31 -3.10620 -0.00001 0.00002 -0.01483 -0.01476 -3.12097 D32 -0.03251 0.00000 -0.00003 -0.01457 -0.01463 -0.04714 D33 0.02223 0.00011 0.00006 0.02905 0.02913 0.05136 D34 3.09592 0.00011 0.00000 0.02931 0.02926 3.12518 D35 3.10258 0.00007 -0.00006 0.01344 0.01337 3.11595 D36 -0.04678 0.00038 -0.00002 0.05885 0.05902 0.01224 D37 0.03076 0.00007 -0.00001 0.01358 0.01364 0.04441 D38 -3.11860 0.00038 0.00003 0.05899 0.05930 -3.05930 D39 -0.02081 -0.00010 0.00002 0.00137 0.00142 -0.01939 D40 3.12732 -0.00009 0.00002 -0.02205 -0.02159 3.10573 D41 3.12916 -0.00043 -0.00002 -0.04763 -0.04763 3.08153 D42 -0.00590 -0.00042 -0.00002 -0.07105 -0.07064 -0.07654 D43 2.76410 -0.00260 0.00010 -0.42184 -0.42175 2.34234 D44 -0.39170 -0.00265 0.00012 -0.44662 -0.44639 -0.83809 D45 -0.38442 -0.00261 0.00010 -0.39714 -0.39716 -0.78158 D46 2.74297 -0.00265 0.00012 -0.42192 -0.42180 2.32117 D47 3.11596 -0.00030 0.00002 -0.05655 -0.05627 3.05968 D48 -0.05802 -0.00062 0.00001 -0.10236 -0.10187 -0.15989 D49 -0.01186 -0.00025 -0.00000 -0.03265 -0.03278 -0.04464 D50 3.09734 -0.00056 -0.00001 -0.07847 -0.07837 3.01897 D51 -3.11634 0.00026 0.00000 0.05385 0.05430 -3.06204 D52 0.02475 0.00025 -0.00002 0.05381 0.05415 0.07889 D53 0.01116 0.00023 0.00002 0.02891 0.02894 0.04010 D54 -3.13094 0.00021 0.00000 0.02887 0.02879 -3.10215 D55 0.00353 0.00010 -0.00001 0.01512 0.01505 0.01857 D56 3.13342 0.00009 -0.00000 0.01882 0.01867 -3.13109 D57 -3.10661 0.00041 -0.00001 0.06005 0.06037 -3.04624 D58 0.02329 0.00041 0.00000 0.06375 0.06399 0.08728 D59 0.00543 0.00005 0.00001 0.00586 0.00591 0.01134 D60 3.13723 -0.00008 0.00001 -0.01266 -0.01274 3.12448 D61 -3.12448 0.00007 0.00000 0.00230 0.00239 -3.12209 D62 0.00732 -0.00006 -0.00000 -0.01623 -0.01627 -0.00895 D63 0.00364 -0.00007 -0.00003 -0.02821 -0.02820 -0.02457 D64 3.13856 0.00016 0.00000 0.03287 0.03288 -3.11175 D65 3.13334 -0.00009 -0.00003 -0.02457 -0.02461 3.10873 D66 -0.01493 0.00015 0.00001 0.03650 0.03648 0.02155 D67 -0.00603 -0.00006 0.00001 -0.00904 -0.00901 -0.01504 D68 3.13643 -0.00009 -0.00000 -0.01163 -0.01151 3.12492 D69 -3.13781 0.00007 0.00001 0.00939 0.00929 -3.12852 D70 0.00465 0.00004 0.00000 0.00680 0.00679 0.01144 D71 -0.00243 -0.00008 -0.00002 -0.00866 -0.00860 -0.01103 D72 3.13967 -0.00006 -0.00000 -0.00861 -0.00844 3.13123 D73 3.13830 -0.00005 -0.00001 -0.00608 -0.00608 3.13222 D74 -0.00279 -0.00003 0.00001 -0.00603 -0.00592 -0.00871 Item Value Threshold Converged? Maximum Force 0.015749 0.000450 NO RMS Force 0.001400 0.000300 NO Maximum Displacement 1.448256 0.001800 NO RMS Displacement 0.317057 0.001200 NO Predicted change in Energy=-4.904722D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 6.775648 -5.050019 2.230144 2 6 0 6.932416 -4.611877 3.673263 3 8 0 6.381266 -6.383367 2.134289 4 8 0 2.968480 -2.018882 -0.301891 5 6 0 3.727140 -2.764490 0.280597 6 7 0 5.096142 -2.482251 0.263850 7 6 0 6.126995 -3.153662 0.860952 8 8 0 7.267892 -2.799052 0.768890 9 7 0 5.738968 -4.281477 1.536582 10 6 0 4.412650 -4.634665 1.628877 11 6 0 3.393648 -3.981203 1.056744 12 1 0 7.684315 -4.888099 1.676591 13 1 0 7.221921 -3.569578 3.718915 14 1 0 7.704964 -5.196863 4.163841 15 1 0 5.369558 -1.666213 -0.242996 16 1 0 4.243630 -5.492600 2.251559 17 6 0 2.010913 -4.512976 1.209681 18 1 0 6.005326 -4.747585 4.217956 19 1 0 7.051122 -6.937538 2.520358 20 6 0 1.823739 -5.876795 1.033658 21 6 0 0.589630 -6.479549 1.249862 22 6 0 -0.482382 -5.679521 1.631166 23 6 0 -0.304704 -4.321115 1.771831 24 6 0 0.921997 -3.715602 1.561829 25 1 0 2.630768 -6.485845 0.651316 26 1 0 -1.457815 -6.107082 1.792712 27 1 0 -1.155117 -3.722782 2.052883 28 1 0 1.039839 -2.659964 1.666127 29 7 0 0.442712 -7.833122 1.078254 30 1 0 1.199359 -8.399999 0.779841 31 1 0 -0.435020 -8.277230 1.203319 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.516290 0.000000 3 O 1.393752 2.410474 0.000000 4 O 5.485756 6.183709 6.052339 0.000000 5 C 4.279927 5.019643 4.855598 1.212761 0.000000 6 N 3.644240 4.419425 4.513180 2.249826 1.397892 7 C 2.427263 3.268668 3.480953 3.551921 2.499513 8 O 2.728447 3.440096 3.936717 4.498909 3.574430 9 N 1.465057 2.469594 2.277662 4.021805 2.815350 10 C 2.473418 3.244882 2.681203 3.557501 2.405273 11 C 3.735929 4.445988 3.982131 2.424326 1.481219 12 H 1.076251 2.151360 2.035498 5.863949 4.702951 13 H 2.146463 1.082721 3.336938 6.055022 4.968268 14 H 2.150436 1.086142 2.697972 7.244073 6.067875 15 H 4.420821 5.143593 5.378344 2.427554 2.043990 16 H 2.570496 3.166463 2.318773 4.495869 3.405002 17 C 4.902291 5.504563 4.842856 3.069574 2.620274 18 H 2.153197 1.083792 2.675591 6.090752 4.962418 19 H 1.929466 2.598457 0.951242 6.987576 5.786165 20 C 5.161060 5.887794 4.715831 4.240002 3.725115 21 C 6.424277 7.042160 5.859566 5.288139 4.958338 22 C 7.309859 7.764615 6.917962 5.389382 5.295425 23 C 7.132512 7.488384 7.006173 4.507142 4.571939 24 C 6.040905 6.433242 6.103139 3.246599 3.227228 25 H 4.662008 5.581048 4.034346 4.580001 3.897172 26 H 8.312559 8.727433 7.851382 6.379093 6.351628 27 H 8.043010 8.296042 7.992647 5.045026 5.281643 28 H 6.239389 6.523881 6.527921 2.829087 3.025261 29 N 7.012745 7.695892 6.203501 6.487657 6.092188 30 H 6.664889 7.455850 5.723067 6.709589 6.196603 31 H 7.966366 8.591539 7.135487 7.281236 6.968881 6 7 8 9 10 6 N 0.000000 7 C 1.367473 0.000000 8 O 2.252095 1.198279 0.000000 9 N 2.295710 1.370768 2.263746 0.000000 10 C 2.638815 2.392082 3.501637 1.375637 0.000000 11 C 2.402919 2.862576 4.060802 2.412661 1.338924 12 H 3.805599 2.469572 2.315480 2.042540 3.281813 13 H 4.199845 3.088657 3.049339 2.732861 3.659873 14 H 5.420794 4.192103 4.179261 3.406694 4.193023 15 H 0.998783 2.001229 2.431237 3.184803 3.637484 16 H 3.706746 3.309302 4.312734 2.052814 1.073478 17 C 3.812751 4.348732 5.546860 3.749513 2.441081 18 H 4.646860 3.718181 4.157753 2.734588 3.041825 19 H 5.363148 4.233834 4.499077 3.121574 3.613792 20 C 4.777463 5.095418 6.259506 4.257580 2.932513 21 C 6.104036 6.471104 7.640457 5.606194 4.261776 22 C 6.573584 7.117376 8.313084 6.377198 5.005304 23 C 5.901234 6.599954 7.788888 6.048378 4.729924 24 C 4.541958 5.281951 6.460588 4.850160 3.610240 25 H 4.717728 4.834355 5.925301 3.912012 2.749108 26 H 7.644028 8.192692 9.387717 7.429139 6.054520 27 H 6.619500 7.400928 8.570239 6.935928 5.657857 28 H 4.295527 5.174088 6.293888 4.972715 3.908540 29 N 7.137890 7.365842 8.486499 6.393322 5.127740 30 H 7.104288 7.198070 8.258197 6.175996 5.022334 31 H 8.065862 8.332358 9.462242 7.361741 6.078592 11 12 13 14 15 11 C 0.000000 12 H 4.429052 0.000000 13 H 4.681054 2.474549 0.000000 14 H 5.451544 2.506426 1.754806 0.000000 15 H 3.309490 4.407207 4.769779 6.110632 0.000000 16 H 2.105796 3.540385 3.836843 3.965490 4.704440 17 C 1.489338 5.704929 5.860107 6.451122 4.636251 18 H 4.171507 3.049145 1.765459 1.758849 5.458859 19 H 4.925363 2.305011 3.578948 2.481632 6.184711 20 C 2.461385 5.978063 6.455557 6.696951 5.650812 21 C 3.760525 7.283500 7.651891 7.795161 6.945829 22 C 4.270580 8.205081 8.256321 8.583707 7.339232 23 C 3.782155 8.009680 7.810635 8.404964 6.580674 24 C 2.536673 6.864173 6.660584 7.414394 5.219021 25 H 2.649451 5.398363 6.244474 6.304504 5.615124 26 H 5.347682 9.223771 9.245918 9.508274 8.395144 27 H 4.663725 8.923851 8.542476 9.226597 7.216087 28 H 2.767207 7.008121 6.577193 7.556343 4.835158 29 N 4.852398 7.840407 8.432590 8.319316 8.003142 30 H 4.941390 7.429149 8.260894 8.002152 7.986277 31 H 5.756391 8.811004 9.333753 9.193078 8.915745 16 17 18 19 20 16 H 0.000000 17 C 2.651453 0.000000 18 H 2.743235 5.006006 0.000000 19 H 3.168928 5.744569 2.961659 0.000000 20 C 2.736195 1.387812 5.375922 5.537236 0.000000 21 C 3.915251 2.426741 6.413973 6.601121 1.390353 22 C 4.770222 2.784780 7.046299 7.689404 2.390423 23 C 4.721214 2.390587 6.780994 7.843095 2.737756 24 C 3.829713 1.394831 5.827540 6.990409 2.400596 25 H 2.479645 2.142010 5.208657 4.820463 1.080937 26 H 5.752791 3.861758 7.964202 8.580276 3.376061 27 H 5.684910 3.370333 7.550477 8.825845 3.814731 28 H 4.316345 2.141256 5.960373 7.427171 3.370833 29 N 4.615373 3.674221 7.093726 6.822963 2.395087 30 H 4.459429 3.994037 6.946804 6.277843 2.611672 31 H 5.544613 4.489125 7.938796 7.718269 3.300434 21 22 23 24 25 21 C 0.000000 22 C 1.390915 0.000000 23 C 2.393976 1.377180 0.000000 24 C 2.801285 2.415382 1.384031 0.000000 25 H 2.127098 3.361840 3.815574 3.379820 0.000000 26 H 2.150685 1.077207 2.125977 3.381714 4.261779 27 H 3.359873 2.111693 1.077123 2.134382 4.892017 28 H 3.868487 3.381731 2.139718 1.067303 4.265942 29 N 1.372295 2.408216 3.657030 4.173432 2.604807 30 H 2.069014 3.309684 4.459097 4.757312 2.393624 31 H 2.069718 2.633133 3.998880 4.772681 3.593442 26 27 28 29 30 26 H 0.000000 27 H 2.417478 0.000000 28 H 4.258746 2.469209 0.000000 29 N 2.664895 4.516398 5.240583 0.000000 30 H 3.652938 5.388929 5.810245 0.991421 0.000000 31 H 2.470433 4.688635 5.826069 0.991608 1.692809 31 31 H 0.000000 Stoichiometry C12H13N3O3 Framework group C1[X(C12H13N3O3)] Deg. of freedom 87 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 -2.914107 1.516653 0.089123 2 6 0 -3.266428 1.756220 1.544325 3 8 0 -2.170251 2.568388 -0.442926 4 8 0 0.075785 -3.051766 -0.443423 5 6 0 -0.486386 -1.984240 -0.320387 6 7 0 -1.877453 -1.935280 -0.449387 7 6 0 -2.722114 -0.866645 -0.328771 8 8 0 -3.909041 -0.963466 -0.461820 9 7 0 -2.084422 0.321256 -0.081293 10 6 0 -0.719651 0.375550 0.082499 11 6 0 0.117008 -0.664326 -0.024154 12 1 0 -3.799154 1.349092 -0.499886 13 1 0 -3.828153 0.917859 1.936626 14 1 0 -3.879895 2.647106 1.642733 15 1 0 -2.330758 -2.803813 -0.643637 16 1 0 -0.362123 1.351942 0.349311 17 6 0 1.580609 -0.439823 0.135836 18 1 0 -2.370219 1.892857 2.138248 19 1 0 -2.687250 3.366242 -0.411272 20 6 0 2.138132 0.652193 -0.514310 21 6 0 3.474318 0.998574 -0.347851 22 6 0 4.267224 0.208410 0.477731 23 6 0 3.722337 -0.895444 1.095168 24 6 0 2.392170 -1.243372 0.936605 25 1 0 1.548562 1.213942 -1.225134 26 1 0 5.310720 0.435156 0.619432 27 1 0 4.362365 -1.498948 1.716733 28 1 0 1.988471 -2.107765 1.415133 29 7 0 3.990127 2.092321 -0.996582 30 1 0 3.432766 2.639970 -1.606784 31 1 0 4.946273 2.340531 -0.910197 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6943162 0.2617818 0.2076947 Standard basis: 6-31G(d) (6D, 7F) There are 296 symmetry adapted cartesian basis functions of A symmetry. There are 296 symmetry adapted basis functions of A symmetry. 296 basis functions, 556 primitive gaussians, 296 cartesian basis functions 65 alpha electrons 65 beta electrons nuclear repulsion energy 1296.6081560462 Hartrees. NAtoms= 31 NActive= 31 NUniq= 31 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= 296 RedAO= T EigKep= 3.97D-04 NBF= 296 NBsUse= 296 1.00D-06 EigRej= -1.00D+00 NBFU= 296 Initial guess from the checkpoint file: "gau.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999932 0.010551 0.001524 0.004713 Ang= 1.34 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -849.962944931 A.U. after 16 cycles NFock= 16 Conv=0.53D-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 -0.003371812 -0.000550698 -0.003026141 2 6 0.001144710 0.001799756 0.001737894 3 8 0.002582613 -0.006449001 0.002008480 4 8 0.018508377 -0.024395511 0.018242521 5 6 -0.013544047 0.016184711 -0.010334736 6 7 -0.004789943 0.000923080 0.000448922 7 6 -0.002537451 -0.004158620 -0.007568128 8 8 -0.000318133 0.002449135 0.002425133 9 7 0.002152230 0.002542863 0.002198824 10 6 0.001060909 -0.000391346 0.007432540 11 6 0.003106712 0.006550735 -0.004313794 12 1 0.001130422 0.001770050 0.000402348 13 1 0.000202510 0.000407959 0.000207077 14 1 0.000218769 -0.000133954 -0.000167977 15 1 -0.001575592 -0.000065419 -0.000217386 16 1 -0.000804282 0.001034944 -0.004752678 17 6 -0.002461940 0.002232194 -0.002648459 18 1 -0.000572451 -0.000198094 0.000039654 19 1 -0.003335895 0.002149605 -0.001733410 20 6 0.003429165 -0.003720391 -0.005172397 21 6 -0.001998372 -0.002182728 -0.000326005 22 6 -0.002710792 -0.002445970 0.000219568 23 6 -0.001734227 0.006539526 0.000139628 24 6 0.005355517 -0.004728363 -0.000165440 25 1 -0.001085343 0.002272444 0.004189329 26 1 0.001409468 -0.001410112 0.000037073 27 1 0.001544667 0.000929212 -0.000316062 28 1 0.000059969 0.004285066 0.000875629 29 7 -0.001019822 -0.003045836 0.001136274 30 1 0.000264907 0.000748962 -0.000433799 31 1 -0.000310845 0.001055802 -0.000564483 ------------------------------------------------------------------- Cartesian Forces: Max 0.024395511 RMS 0.005152192 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.035338465 RMS 0.003840679 Search for a local minimum. Step number 46 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 6 34 39 40 32 41 46 45 DE= 1.78D-04 DEPred=-4.90D-03 R=-3.64D-02 Trust test=-3.64D-02 RLast= 8.87D-01 DXMaxT set to 8.92D-02 ITU= -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 ITU= 1 1 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00001 0.00191 0.00278 0.00426 0.00909 Eigenvalues --- 0.01277 0.01310 0.01360 0.01412 0.01485 Eigenvalues --- 0.01694 0.01753 0.01912 0.01944 0.01994 Eigenvalues --- 0.02171 0.02276 0.02306 0.02394 0.02397 Eigenvalues --- 0.02536 0.02703 0.03109 0.04502 0.04845 Eigenvalues --- 0.05238 0.05525 0.05628 0.07716 0.11573 Eigenvalues --- 0.12730 0.15384 0.15677 0.15889 0.15979 Eigenvalues --- 0.15986 0.16018 0.16049 0.16068 0.16165 Eigenvalues --- 0.16350 0.16825 0.18464 0.18614 0.21065 Eigenvalues --- 0.22502 0.23632 0.23873 0.24202 0.24556 Eigenvalues --- 0.24867 0.25028 0.25705 0.26988 0.28091 Eigenvalues --- 0.30603 0.31707 0.32437 0.33444 0.33669 Eigenvalues --- 0.33762 0.33791 0.35321 0.37139 0.37247 Eigenvalues --- 0.37985 0.38306 0.38922 0.39305 0.39565 Eigenvalues --- 0.40102 0.41321 0.42821 0.43500 0.46108 Eigenvalues --- 0.48150 0.48620 0.49151 0.51648 0.52762 Eigenvalues --- 0.53190 0.55854 0.56665 0.60303 0.66694 Eigenvalues --- 0.97455 2.24868 RFO step: Lambda=-1.61738077D-03 EMin= 6.41381913D-06 Quartic linear search produced a step of -0.51005. Maximum step size ( 0.089) exceeded in Quadratic search. -- Step size scaled by 0.650 Iteration 1 RMS(Cart)= 0.09322536 RMS(Int)= 0.00759389 Iteration 2 RMS(Cart)= 0.00766168 RMS(Int)= 0.00371702 Iteration 3 RMS(Cart)= 0.00015555 RMS(Int)= 0.00371387 Iteration 4 RMS(Cart)= 0.00000342 RMS(Int)= 0.00371387 Iteration 5 RMS(Cart)= 0.00000009 RMS(Int)= 0.00371387 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86537 0.00237 0.00521 -0.00244 0.00277 2.86814 R2 2.63381 0.00431 0.00409 -0.00348 0.00061 2.63442 R3 2.76856 -0.00104 -0.00237 -0.00380 -0.00617 2.76239 R4 2.03382 0.00101 0.00169 0.00066 0.00235 2.03617 R5 2.04605 0.00046 0.00030 0.00189 0.00218 2.04823 R6 2.05251 0.00015 0.00013 0.00181 0.00194 2.05445 R7 2.04807 0.00053 0.00071 0.00209 0.00281 2.05088 R8 1.79759 -0.00430 -0.00326 -0.00113 -0.00439 1.79320 R9 2.29179 -0.03534 -0.02466 -0.01735 -0.04200 2.24978 R10 2.64163 -0.00891 -0.00990 -0.00032 -0.01023 2.63140 R11 2.79910 -0.01215 -0.00725 -0.01252 -0.01982 2.77928 R12 2.58415 -0.00147 -0.00316 0.00063 -0.00249 2.58166 R13 1.88743 -0.00037 -0.00028 -0.00199 -0.00227 1.88516 R14 2.26442 0.00024 -0.00003 0.00968 0.00965 2.27407 R15 2.59038 0.00204 0.00091 -0.00551 -0.00455 2.58582 R16 2.59958 0.00038 0.00043 0.00034 0.00078 2.60036 R17 2.53020 -0.00085 0.00215 -0.00707 -0.00496 2.52524 R18 2.02858 -0.00346 -0.00629 0.00054 -0.00575 2.02283 R19 2.81444 -0.00119 0.00500 -0.00352 0.00148 2.81592 R20 2.62258 0.00319 0.00696 0.00549 0.01244 2.63503 R21 2.63585 -0.00352 -0.00212 0.00226 0.00014 2.63599 R22 2.62739 0.00475 0.00172 -0.00173 -0.00001 2.62737 R23 2.04267 -0.00357 -0.00547 -0.00411 -0.00957 2.03310 R24 2.62845 0.00248 0.00308 0.01467 0.01775 2.64620 R25 2.59326 0.00132 0.00355 -0.01934 -0.01579 2.57747 R26 2.60249 0.00578 0.00157 0.00805 0.00964 2.61213 R27 2.03563 -0.00071 -0.00085 -0.00218 -0.00302 2.03260 R28 2.61544 -0.00081 0.00233 -0.00132 0.00102 2.61646 R29 2.03547 -0.00079 -0.00103 -0.00313 -0.00415 2.03131 R30 2.01691 0.00433 0.00061 0.00578 0.00639 2.02330 R31 1.87351 -0.00010 -0.00026 0.00081 0.00055 1.87406 R32 1.87387 -0.00027 -0.00058 0.00194 0.00136 1.87523 A1 1.95104 0.00020 0.00177 -0.00469 -0.00288 1.94816 A2 1.95211 -0.00071 -0.00122 -0.00710 -0.00831 1.94379 A3 1.93773 -0.00087 -0.00672 -0.00605 -0.01277 1.92495 A4 1.84322 0.00084 0.00336 0.01032 0.01365 1.85687 A5 1.92565 0.00058 0.00416 0.00474 0.00882 1.93447 A6 1.84940 0.00005 -0.00098 0.00406 0.00297 1.85237 A7 1.92404 0.00041 -0.00019 -0.00363 -0.00382 1.92022 A8 1.92600 -0.00036 -0.00113 -0.00569 -0.00683 1.91917 A9 1.93233 -0.00039 -0.00066 0.00280 0.00214 1.93447 A10 1.88520 -0.00003 0.00005 0.00559 0.00562 1.89083 A11 1.90506 0.00007 0.00104 0.00121 0.00225 1.90731 A12 1.89019 0.00031 0.00095 -0.00009 0.00087 1.89107 A13 1.90726 0.00082 0.00131 0.00341 0.00471 1.91198 A14 2.07459 0.00315 -0.00365 0.01347 0.00984 2.08443 A15 2.23425 -0.00752 -0.00477 -0.01877 -0.02352 2.21073 A16 1.97428 0.00437 0.00844 0.00532 0.01374 1.98802 A17 2.25738 -0.00230 -0.00201 -0.01979 -0.02190 2.23547 A18 2.02543 -0.00032 -0.00396 0.00985 0.00570 2.03112 A19 2.00025 0.00261 0.00585 0.00949 0.01513 2.01538 A20 2.13992 -0.00101 0.00099 -0.01102 -0.01019 2.12973 A21 1.98864 0.00058 -0.00105 0.01489 0.01385 2.00249 A22 2.15420 0.00050 0.00024 -0.00336 -0.00327 2.15093 A23 2.05402 0.00203 0.00231 -0.00214 -0.00010 2.05392 A24 2.11272 -0.00069 -0.00297 0.00157 -0.00170 2.11102 A25 2.11441 -0.00132 0.00067 -0.00182 -0.00130 2.11312 A26 2.18928 -0.00381 -0.00106 -0.01200 -0.01297 2.17632 A27 1.97786 0.00360 -0.00124 0.01340 0.01222 1.99009 A28 2.11541 0.00026 0.00260 -0.00137 0.00129 2.11670 A29 2.04143 0.00250 -0.00482 0.01276 0.00792 2.04935 A30 2.16052 -0.01247 -0.01395 -0.01396 -0.02786 2.13266 A31 2.08110 0.00999 0.01882 0.00084 0.01970 2.10081 A32 2.05226 0.00855 0.01726 0.00432 0.02159 2.07384 A33 2.14911 -0.01070 -0.01241 -0.01302 -0.02538 2.12373 A34 2.08118 0.00216 -0.00456 0.00782 0.00324 2.08442 A35 2.12471 -0.00207 -0.00013 -0.00523 -0.00529 2.11942 A36 2.09194 -0.00002 0.00683 -0.01693 -0.00999 2.08195 A37 2.06398 0.00215 -0.00561 0.02171 0.01625 2.08024 A38 2.06847 -0.00070 0.00290 -0.00065 0.00221 2.07068 A39 2.09809 0.00175 0.00358 -0.00680 -0.00323 2.09485 A40 2.11660 -0.00105 -0.00649 0.00738 0.00088 2.11748 A41 2.08967 0.00025 -0.00261 0.00224 -0.00034 2.08933 A42 2.10682 -0.00194 -0.00474 -0.01118 -0.01591 2.09091 A43 2.08635 0.00169 0.00750 0.00888 0.01640 2.10275 A44 2.12985 -0.00136 -0.00123 -0.00372 -0.00494 2.12491 A45 2.06316 0.00236 0.00668 0.00857 0.01525 2.07841 A46 2.09017 -0.00100 -0.00545 -0.00485 -0.01031 2.07986 A47 2.07161 0.00174 0.00604 -0.00029 0.00575 2.07736 A48 2.09889 -0.00035 0.00308 0.00143 0.00452 2.10341 A49 2.11268 -0.00139 -0.00912 -0.00115 -0.01027 2.10241 A50 2.11755 -0.00040 -0.00089 0.00635 -0.02037 2.09717 A51 2.11853 -0.00070 -0.00286 0.00220 -0.02649 2.09203 A52 2.04590 0.00105 0.00436 0.00994 -0.01340 2.03250 D1 -3.12438 -0.00018 -0.00133 -0.00544 -0.00676 -3.13114 D2 1.07784 -0.00018 -0.00056 -0.00649 -0.00704 1.07080 D3 -1.01461 -0.00007 -0.00059 -0.00449 -0.00507 -1.01968 D4 -1.06154 0.00054 0.00331 -0.00024 0.00306 -1.05849 D5 3.14068 0.00055 0.00408 -0.00129 0.00277 -3.13973 D6 1.04823 0.00065 0.00405 0.00071 0.00475 1.05298 D7 1.00026 -0.00043 -0.00306 -0.00374 -0.00678 0.99348 D8 -1.08070 -0.00043 -0.00229 -0.00478 -0.00706 -1.08776 D9 3.11003 -0.00033 -0.00232 -0.00279 -0.00509 3.10494 D10 -1.07980 0.00019 0.00250 -0.01754 -0.01504 -1.09484 D11 3.07662 0.00040 0.00077 -0.01281 -0.01200 3.06462 D12 1.08552 -0.00037 -0.00188 -0.02526 -0.02719 1.05833 D13 1.60631 -0.00052 -0.00293 -0.03819 -0.04110 1.56521 D14 -1.46758 -0.00072 -0.00301 0.00173 -0.00128 -1.46886 D15 -2.55080 -0.00015 0.00071 -0.04136 -0.04068 -2.59148 D16 0.65849 -0.00035 0.00063 -0.00144 -0.00086 0.65763 D17 -0.50747 0.00092 0.00656 -0.02931 -0.02272 -0.53019 D18 2.70182 0.00072 0.00648 0.01061 0.01711 2.71893 D19 3.11815 0.00018 0.00275 -0.01802 -0.01516 3.10299 D20 -0.00475 0.00022 0.00885 0.01294 0.02179 0.01704 D21 -0.01187 0.00014 -0.00619 -0.01914 -0.02531 -0.03718 D22 -3.13477 0.00018 -0.00009 0.01182 0.01164 -3.12313 D23 -3.12609 0.00058 -0.00329 0.00147 -0.00154 -3.12763 D24 0.03280 -0.00036 -0.01548 0.02586 0.01020 0.04299 D25 0.00264 0.00073 0.00664 0.00300 0.00978 0.01242 D26 -3.12166 -0.00021 -0.00555 0.02739 0.02151 -3.10014 D27 -3.13814 0.00156 0.02130 0.04458 0.06572 -3.07242 D28 0.03389 -0.00096 -0.00089 0.02646 0.02561 0.05951 D29 -0.01503 0.00149 0.01513 0.01400 0.02898 0.01395 D30 -3.12617 -0.00103 -0.00706 -0.00413 -0.01113 -3.13731 D31 -3.12097 0.00071 0.00753 0.02225 0.02962 -3.09134 D32 -0.04714 0.00094 0.00746 -0.01758 -0.01027 -0.05741 D33 0.05136 -0.00180 -0.01486 0.00410 -0.01091 0.04045 D34 3.12518 -0.00158 -0.01493 -0.03572 -0.05080 3.07438 D35 3.11595 0.00010 -0.00682 -0.03752 -0.04446 3.07149 D36 0.01224 -0.00136 -0.03010 -0.03830 -0.06859 -0.05635 D37 0.04441 -0.00024 -0.00696 0.00379 -0.00333 0.04108 D38 -3.05930 -0.00170 -0.03024 0.00302 -0.02745 -3.08676 D39 -0.01939 -0.00071 -0.00073 0.00361 0.00302 -0.01637 D40 3.10573 -0.00005 0.01101 -0.01978 -0.00898 3.09675 D41 3.08153 0.00091 0.02429 0.00472 0.02899 3.11052 D42 -0.07654 0.00157 0.03603 -0.01867 0.01699 -0.05955 D43 2.34234 0.00075 0.21512 -0.10257 0.11259 2.45493 D44 -0.83809 0.00122 0.22768 -0.12898 0.09872 -0.73937 D45 -0.78158 -0.00013 0.20257 -0.07777 0.12479 -0.65679 D46 2.32117 0.00034 0.21514 -0.10417 0.11092 2.43209 D47 3.05968 0.00062 0.02870 -0.02002 0.00837 3.06806 D48 -0.15989 0.00175 0.05196 -0.02588 0.02559 -0.13430 D49 -0.04464 0.00047 0.01672 0.00580 0.02260 -0.02204 D50 3.01897 0.00160 0.03997 -0.00006 0.03981 3.05878 D51 -3.06204 -0.00119 -0.02770 0.02251 -0.00565 -3.06769 D52 0.07889 -0.00073 -0.02762 0.02458 -0.00338 0.07551 D53 0.04010 -0.00059 -0.01476 -0.00440 -0.01921 0.02089 D54 -3.10215 -0.00012 -0.01468 -0.00232 -0.01695 -3.11910 D55 0.01857 -0.00011 -0.00767 -0.00420 -0.01186 0.00672 D56 -3.13109 -0.00005 -0.00952 -0.01411 -0.02352 3.12858 D57 -3.04624 -0.00113 -0.03079 0.00321 -0.02793 -3.07417 D58 0.08728 -0.00108 -0.03264 -0.00670 -0.03959 0.04769 D59 0.01134 -0.00018 -0.00301 0.00111 -0.00189 0.00944 D60 3.12448 0.00023 0.00650 -0.00088 0.00564 3.13012 D61 -3.12209 -0.00025 -0.00122 0.01119 0.00994 -3.11215 D62 -0.00895 0.00015 0.00830 0.00920 0.01747 0.00853 D63 -0.02457 -0.00042 0.01439 0.20646 0.21648 0.19191 D64 -3.11175 0.00060 -0.01677 -0.20789 -0.22037 2.95107 D65 3.10873 -0.00036 0.01255 0.19624 0.20450 -2.96996 D66 0.02155 0.00067 -0.01861 -0.21811 -0.23235 -0.21080 D67 -0.01504 -0.00004 0.00460 0.00001 0.00466 -0.01038 D68 3.12492 0.00013 0.00587 0.00152 0.00735 3.13227 D69 -3.12852 -0.00038 -0.00474 0.00231 -0.00239 -3.13091 D70 0.01144 -0.00021 -0.00346 0.00381 0.00030 0.01175 D71 -0.01103 0.00044 0.00439 0.00176 0.00605 -0.00497 D72 3.13123 -0.00003 0.00431 -0.00033 0.00378 3.13501 D73 3.13222 0.00026 0.00310 0.00022 0.00333 3.13555 D74 -0.00871 -0.00021 0.00302 -0.00187 0.00106 -0.00764 Item Value Threshold Converged? Maximum Force 0.035338 0.000450 NO RMS Force 0.003841 0.000300 NO Maximum Displacement 0.489595 0.001800 NO RMS Displacement 0.095838 0.001200 NO Predicted change in Energy=-2.183198D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 6.804508 -5.056578 2.186597 2 6 0 6.948757 -4.632625 3.636782 3 8 0 6.453847 -6.401376 2.077014 4 8 0 2.922609 -2.015535 -0.128168 5 6 0 3.707395 -2.751368 0.381764 6 7 0 5.063872 -2.439324 0.341800 7 6 0 6.103748 -3.128072 0.899170 8 8 0 7.235144 -2.720348 0.856283 9 7 0 5.751353 -4.299422 1.512493 10 6 0 4.433568 -4.685030 1.603413 11 6 0 3.405378 -4.008103 1.083513 12 1 0 7.713488 -4.852169 1.645338 13 1 0 7.210895 -3.582377 3.692035 14 1 0 7.737866 -5.207703 4.114828 15 1 0 5.308974 -1.585275 -0.111736 16 1 0 4.281743 -5.592195 2.150984 17 6 0 2.019206 -4.544337 1.190448 18 1 0 6.025411 -4.800663 4.181780 19 1 0 7.144300 -6.940304 2.442087 20 6 0 1.818930 -5.918910 1.068866 21 6 0 0.562267 -6.486974 1.245397 22 6 0 -0.518009 -5.647341 1.543526 23 6 0 -0.318063 -4.283311 1.644217 24 6 0 0.932562 -3.715448 1.469566 25 1 0 2.642551 -6.547081 0.778094 26 1 0 -1.500334 -6.065798 1.673375 27 1 0 -1.156029 -3.647264 1.864945 28 1 0 1.062875 -2.655493 1.546254 29 7 0 0.396046 -7.833423 1.104758 30 1 0 1.186395 -8.428828 1.038923 31 1 0 -0.455252 -8.258324 1.386656 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.517756 0.000000 3 O 1.394077 2.409625 0.000000 4 O 5.447496 6.101957 6.047153 0.000000 5 C 4.261869 4.963940 4.872312 1.190533 0.000000 6 N 3.644600 4.384093 4.543220 2.232817 1.392479 7 C 2.422328 3.236085 3.496342 3.523181 2.480347 8 O 2.722711 3.386739 3.956080 4.479271 3.559656 9 N 1.461793 2.461180 2.287005 3.988696 2.802282 10 C 2.469719 3.234736 2.692893 3.522438 2.399750 11 C 3.724269 4.411887 4.000996 2.381504 1.470731 12 H 1.077492 2.144496 2.042811 5.843316 4.696677 13 H 2.145871 1.083877 3.335891 5.953011 4.891113 14 H 2.147573 1.087168 2.688168 7.167960 6.017811 15 H 4.423675 5.101629 5.412595 2.424898 2.041659 16 H 2.579244 3.200209 2.319113 4.453569 3.395632 17 C 4.914654 5.503892 4.888828 2.991609 2.592044 18 H 2.157136 1.085277 2.678783 5.996663 4.900299 19 H 1.931102 2.605938 0.948918 6.977265 5.796932 20 C 5.181595 5.879103 4.767766 4.229342 3.751230 21 C 6.472825 7.067149 5.950599 5.239433 4.959077 22 C 7.374401 7.820740 7.032778 5.274697 5.252655 23 C 7.184924 7.543143 7.108606 4.334294 4.488312 24 C 6.065684 6.460081 6.169911 3.066390 3.132485 25 H 4.639759 5.511865 4.029194 4.629757 3.962121 26 H 8.381666 8.791820 7.971483 6.261998 6.306675 27 H 8.090721 8.354514 8.095698 4.823933 5.162882 28 H 6.256325 6.551562 6.586040 2.582992 2.891144 29 N 7.067504 7.719733 6.300238 6.461536 6.108603 30 H 6.652249 7.373252 5.738837 6.745877 6.246667 31 H 7.974660 8.545649 7.187524 7.257896 6.975959 6 7 8 9 10 6 N 0.000000 7 C 1.366154 0.000000 8 O 2.249020 1.203385 0.000000 9 N 2.302849 1.368359 2.264005 0.000000 10 C 2.651819 2.389473 3.502429 1.376052 0.000000 11 C 2.400377 2.844229 4.046858 2.402601 1.336301 12 H 3.813332 2.473973 2.322947 2.042830 3.284444 13 H 4.140091 3.038464 2.963979 2.719342 3.645783 14 H 5.389797 4.163612 4.130107 3.397552 4.183155 15 H 0.997582 2.008437 2.436305 3.193808 3.649185 16 H 3.718262 3.310385 4.318141 2.058808 1.070437 17 C 3.797535 4.332913 5.535758 3.754014 2.453462 18 H 4.609330 3.685000 4.104886 2.729733 3.032378 19 H 5.384998 4.242223 4.508996 3.127092 3.624597 20 C 4.813085 5.116370 6.293756 4.275921 2.940158 21 C 6.120817 6.489230 7.672429 5.637672 4.285108 22 C 6.549268 7.114041 8.315707 6.412703 5.044575 23 C 5.836248 6.567292 7.753362 6.070866 4.768756 24 C 4.468565 5.235602 6.410061 4.854237 3.635251 25 H 4.788195 4.866639 5.978454 3.905889 2.712218 26 H 7.616640 8.188510 9.389796 7.465450 6.092832 27 H 6.516614 7.342114 8.502256 6.947047 5.691129 28 H 4.183947 5.104160 6.211053 4.968447 3.934953 29 N 7.174050 7.400031 8.542747 6.429209 5.144182 30 H 7.169028 7.231729 8.319102 6.173743 4.987865 31 H 8.087843 8.341320 9.491716 7.362791 6.059371 11 12 13 14 15 11 C 0.000000 12 H 4.425824 0.000000 13 H 4.633313 2.460476 0.000000 14 H 5.422026 2.495071 1.760153 0.000000 15 H 3.304905 4.420588 4.698340 6.073331 0.000000 16 H 2.101633 3.546857 3.872227 3.993658 4.714925 17 C 1.490119 5.720712 5.842683 6.457177 4.612408 18 H 4.134245 3.047260 1.769023 1.761438 5.411680 19 H 4.941969 2.306315 3.583640 2.480381 6.210214 20 C 2.483589 6.017979 6.435347 6.694588 5.688112 21 C 3.775485 7.346598 7.656825 7.833223 6.956989 22 C 4.276877 8.270442 8.283485 8.658195 7.293422 23 C 3.775465 8.051671 7.833905 8.476815 6.482770 24 C 2.519822 6.877790 6.661422 7.452275 5.117728 25 H 2.668632 5.416571 6.176592 6.236182 5.702730 26 H 5.352388 9.293450 9.280511 9.593819 8.344363 27 H 4.641904 8.953679 8.564338 9.305821 7.067909 28 H 2.744267 7.004703 6.577358 7.593869 4.682271 29 N 4.867196 7.919915 8.438457 8.358064 8.040900 30 H 4.946583 7.467474 8.174453 7.922033 8.071796 31 H 5.749847 8.854215 9.270872 9.158405 8.944332 16 17 18 19 20 16 H 0.000000 17 C 2.672024 0.000000 18 H 2.791242 5.006341 0.000000 19 H 3.177479 5.794294 2.975988 0.000000 20 C 2.709828 1.394397 5.351186 5.593616 0.000000 21 C 3.931312 2.428895 6.427436 6.705276 1.390346 22 C 4.838353 2.789039 7.105885 7.822413 2.400070 23 C 4.809179 2.395175 6.851754 7.961348 2.751900 24 C 3.899170 1.394905 5.871193 7.066200 2.408621 25 H 2.341705 2.137657 5.106740 4.815521 1.075871 26 H 5.821067 3.864612 8.033026 8.722693 3.377059 27 H 5.782208 3.367759 7.633553 8.948333 3.826813 28 H 4.398980 2.146835 6.014525 7.493053 3.383698 29 N 4.606118 3.668797 7.096157 6.937221 2.385633 30 H 4.343310 3.975651 6.815952 6.299302 2.588568 31 H 5.489222 4.467117 7.859207 7.784876 3.278072 21 22 23 24 25 21 C 0.000000 22 C 1.400308 0.000000 23 C 2.406278 1.382279 0.000000 24 C 2.805126 2.416989 1.384569 0.000000 25 H 2.132971 3.374101 3.826233 3.379400 0.000000 26 H 2.148227 1.075607 2.139130 3.388904 4.265754 27 H 3.376438 2.123838 1.074925 2.126778 4.900958 28 H 3.875742 3.383837 2.136908 1.070685 4.269649 29 N 1.363940 2.409766 3.661184 4.168771 2.609246 30 H 2.050112 3.300952 4.451414 4.739814 2.393615 31 H 2.047677 2.616444 3.985711 4.750856 3.590972 26 27 28 29 30 26 H 0.000000 27 H 2.450419 0.000000 28 H 4.268065 2.451267 0.000000 29 N 2.654069 4.528879 5.239326 0.000000 30 H 3.633862 5.388192 5.796899 0.991711 0.000000 31 H 2.445726 4.688467 5.807056 0.992329 1.686711 31 31 H 0.000000 Stoichiometry C12H13N3O3 Framework group C1[X(C12H13N3O3)] Deg. of freedom 87 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 -2.952204 1.488076 0.070088 2 6 0 -3.299896 1.686396 1.534110 3 8 0 -2.250893 2.577948 -0.443519 4 8 0 0.129026 -2.980910 -0.387508 5 6 0 -0.464576 -1.952774 -0.298403 6 7 0 -1.849456 -1.947502 -0.443586 7 6 0 -2.704071 -0.887203 -0.335068 8 8 0 -3.897637 -1.018982 -0.413614 9 7 0 -2.095197 0.319260 -0.120291 10 6 0 -0.731410 0.407944 0.040138 11 6 0 0.112607 -0.624989 -0.039760 12 1 0 -3.844744 1.301603 -0.504011 13 1 0 -3.834311 0.821188 1.909086 14 1 0 -3.938178 2.558929 1.649075 15 1 0 -2.281590 -2.832175 -0.604157 16 1 0 -0.381163 1.396563 0.254137 17 6 0 1.581064 -0.410010 0.093926 18 1 0 -2.403435 1.838396 2.126631 19 1 0 -2.796353 3.353447 -0.404523 20 6 0 2.146420 0.735461 -0.465192 21 6 0 3.494119 1.034060 -0.299031 22 6 0 4.290652 0.152114 0.441624 23 6 0 3.729799 -0.991838 0.977827 24 6 0 2.387837 -1.290886 0.814298 25 1 0 1.540176 1.373139 -1.084330 26 1 0 5.337891 0.359441 0.572906 27 1 0 4.352413 -1.666222 1.537310 28 1 0 1.976220 -2.185970 1.233538 29 7 0 4.020526 2.154606 -0.871399 30 1 0 3.422628 2.840362 -1.266046 31 1 0 4.933327 2.454193 -0.622887 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7069861 0.2615033 0.2060344 Standard basis: 6-31G(d) (6D, 7F) There are 296 symmetry adapted cartesian basis functions of A symmetry. There are 296 symmetry adapted basis functions of A symmetry. 296 basis functions, 556 primitive gaussians, 296 cartesian basis functions 65 alpha electrons 65 beta electrons nuclear repulsion energy 1298.7994383648 Hartrees. NAtoms= 31 NActive= 31 NUniq= 31 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= 296 RedAO= T EigKep= 4.04D-04 NBF= 296 NBsUse= 296 1.00D-06 EigRej= -1.00D+00 NBFU= 296 Lowest energy guess from the checkpoint file: "gau.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999996 0.001545 0.001903 0.001274 Ang= 0.32 deg. B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999949 -0.009475 0.000686 -0.003544 Ang= -1.16 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -849.965489438 A.U. after 14 cycles NFock= 14 Conv=0.54D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000712711 0.000821852 0.001084234 2 6 0.001311323 0.001026235 0.001883668 3 8 -0.000669594 -0.003237750 -0.001197646 4 8 -0.005066332 0.004098826 -0.002683578 5 6 0.004239472 -0.002519624 0.001118226 6 7 -0.002700908 -0.004933673 0.003046356 7 6 0.008641439 0.006826252 -0.003151545 8 8 -0.006002530 -0.002981179 0.000339144 9 7 -0.000251173 -0.000606798 0.000429859 10 6 0.000670753 -0.000281903 0.003611130 11 6 -0.000621296 -0.002449250 -0.002036284 12 1 -0.000060000 0.000316391 -0.000375572 13 1 0.000194534 -0.000704804 0.000660653 14 1 -0.000242085 0.000870859 0.000230716 15 1 -0.000045123 0.000467815 -0.000260778 16 1 0.000386927 0.000441233 -0.001640955 17 6 -0.002629974 0.000880401 0.001618369 18 1 0.000292626 -0.000081908 -0.000562421 19 1 -0.001274379 0.001376127 -0.000619132 20 6 0.001921543 0.006878858 -0.002570405 21 6 -0.001854960 0.012638600 0.004405050 22 6 0.004937725 -0.002094955 -0.001208548 23 6 0.000135653 -0.001096418 -0.001025687 24 6 0.003654602 -0.002997266 0.000010397 25 1 -0.000284914 -0.001136772 0.001213430 26 1 -0.000443828 -0.000116208 0.000282190 27 1 -0.000737283 0.000230738 0.000147500 28 1 0.000254394 0.000604174 0.000071474 29 7 -0.005621610 -0.011593549 -0.006134600 30 1 0.000558307 -0.000216308 0.001911885 31 1 0.000593984 -0.000429995 0.001402871 ------------------------------------------------------------------- Cartesian Forces: Max 0.012638600 RMS 0.003054322 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012918313 RMS 0.001821929 Search for a local minimum. Step number 47 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 42 46 45 47 DE= -2.37D-03 DEPred=-2.18D-03 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 7.56D-01 DXNew= 1.5000D-01 2.2678D+00 Trust test= 1.08D+00 RLast= 7.56D-01 DXMaxT set to 1.50D-01 ITU= 1 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= -1 1 1 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00008 0.00187 0.00266 0.00305 0.01220 Eigenvalues --- 0.01288 0.01307 0.01380 0.01460 0.01502 Eigenvalues --- 0.01689 0.01769 0.01909 0.01958 0.01993 Eigenvalues --- 0.02175 0.02281 0.02304 0.02386 0.02415 Eigenvalues --- 0.02645 0.03049 0.03428 0.04789 0.05219 Eigenvalues --- 0.05533 0.05652 0.05789 0.07660 0.12741 Eigenvalues --- 0.13174 0.15362 0.15707 0.15863 0.15978 Eigenvalues --- 0.15992 0.16019 0.16049 0.16064 0.16191 Eigenvalues --- 0.16315 0.17649 0.18453 0.18689 0.21047 Eigenvalues --- 0.22588 0.23608 0.23826 0.24231 0.24435 Eigenvalues --- 0.24870 0.25045 0.25806 0.26404 0.29495 Eigenvalues --- 0.30466 0.31907 0.32965 0.33576 0.33735 Eigenvalues --- 0.33790 0.33932 0.35932 0.37168 0.37518 Eigenvalues --- 0.38182 0.38308 0.38911 0.39294 0.39528 Eigenvalues --- 0.40127 0.41244 0.42992 0.43947 0.46298 Eigenvalues --- 0.48267 0.48752 0.49095 0.51240 0.52789 Eigenvalues --- 0.54547 0.55586 0.57292 0.60428 0.65548 Eigenvalues --- 1.05896 2.29839 RFO step: Lambda=-4.08691665D-03 EMin= 8.41109227D-05 Quartic linear search produced a step of 0.06770. Maximum step size ( 0.150) exceeded in Quadratic search. -- Step size scaled by 0.658 Iteration 1 RMS(Cart)= 0.09828897 RMS(Int)= 0.00270074 Iteration 2 RMS(Cart)= 0.00489437 RMS(Int)= 0.00050141 Iteration 3 RMS(Cart)= 0.00001124 RMS(Int)= 0.00050138 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00050138 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86814 0.00257 -0.00050 0.00883 0.00832 2.87647 R2 2.63442 0.00243 -0.00050 0.01387 0.01337 2.64780 R3 2.76239 0.00050 -0.00010 0.01188 0.01178 2.77417 R4 2.03617 0.00020 -0.00007 0.00432 0.00426 2.04043 R5 2.04823 -0.00060 0.00011 -0.00225 -0.00214 2.04609 R6 2.05445 -0.00053 0.00011 -0.00245 -0.00233 2.05212 R7 2.05088 -0.00052 0.00010 -0.00203 -0.00194 2.04894 R8 1.79320 -0.00195 0.00014 -0.00648 -0.00635 1.78685 R9 2.24978 0.00702 0.00043 0.00476 0.00519 2.25497 R10 2.63140 -0.00174 0.00062 -0.00061 -0.00016 2.63124 R11 2.77928 -0.00079 -0.00038 -0.01723 -0.01781 2.76146 R12 2.58166 -0.00062 0.00025 0.00655 0.00680 2.58845 R13 1.88516 0.00051 -0.00012 0.00383 0.00372 1.88887 R14 2.27407 -0.00667 0.00066 -0.01311 -0.01245 2.26162 R15 2.58582 0.00220 -0.00043 0.02716 0.02694 2.61276 R16 2.60036 0.00146 -0.00000 0.00281 0.00299 2.60336 R17 2.52524 0.00180 -0.00062 0.00401 0.00339 2.52863 R18 2.02283 -0.00127 0.00045 -0.00424 -0.00379 2.01904 R19 2.81592 -0.00100 -0.00056 -0.03008 -0.03064 2.78528 R20 2.63503 -0.00234 -0.00008 -0.00963 -0.00969 2.62534 R21 2.63599 -0.00424 0.00029 -0.03847 -0.03814 2.59785 R22 2.62737 0.00350 -0.00023 0.01747 0.01723 2.64461 R23 2.03310 0.00012 0.00008 0.00903 0.00911 2.04221 R24 2.64620 -0.00544 0.00079 -0.00752 -0.00677 2.63943 R25 2.57747 0.01292 -0.00154 0.03122 0.02968 2.60715 R26 2.61213 -0.00145 0.00044 -0.00853 -0.00812 2.60401 R27 2.03260 0.00048 -0.00009 0.00599 0.00590 2.03850 R28 2.61646 -0.00024 -0.00024 0.01297 0.01274 2.62920 R29 2.03131 0.00074 -0.00014 0.00508 0.00494 2.03625 R30 2.02330 0.00063 0.00035 0.00863 0.00898 2.03228 R31 1.87406 0.00045 0.00007 -0.00134 -0.00127 1.87280 R32 1.87523 0.00007 0.00017 -0.00576 -0.00559 1.86964 A1 1.94816 0.00128 -0.00043 0.00943 0.00906 1.95721 A2 1.94379 0.00174 -0.00040 0.01683 0.01644 1.96024 A3 1.92495 -0.00069 0.00003 0.00074 0.00079 1.92574 A4 1.85687 -0.00238 0.00048 -0.01631 -0.01594 1.84093 A5 1.93447 0.00022 0.00005 -0.00500 -0.00506 1.92941 A6 1.85237 -0.00027 0.00033 -0.00689 -0.00666 1.84572 A7 1.92022 0.00094 -0.00023 0.01465 0.01438 1.93460 A8 1.91917 0.00088 -0.00031 0.01643 0.01609 1.93525 A9 1.93447 -0.00082 0.00023 -0.01457 -0.01428 1.92019 A10 1.89083 -0.00091 0.00037 -0.01643 -0.01617 1.87466 A11 1.90731 -0.00006 0.00001 -0.00135 -0.00128 1.90603 A12 1.89107 -0.00005 -0.00007 0.00089 0.00088 1.89195 A13 1.91198 -0.00058 0.00015 -0.00491 -0.00477 1.90721 A14 2.08443 0.00087 0.00115 0.01344 0.01426 2.09869 A15 2.21073 -0.00039 -0.00096 0.00291 0.00159 2.21232 A16 1.98802 -0.00048 -0.00019 -0.01643 -0.01735 1.97067 A17 2.23547 0.00287 -0.00122 0.03094 0.02882 2.26429 A18 2.03112 -0.00159 0.00091 -0.02104 -0.02097 2.01016 A19 2.01538 -0.00128 0.00025 -0.00629 -0.00689 2.00849 A20 2.12973 0.00179 -0.00082 0.02540 0.02406 2.15380 A21 2.00249 -0.00196 0.00108 -0.02382 -0.02265 1.97983 A22 2.15093 0.00017 -0.00025 -0.00120 -0.00191 2.14902 A23 2.05392 0.00085 -0.00031 0.00920 0.00692 2.06084 A24 2.11102 -0.00087 0.00028 0.00157 -0.00012 2.11090 A25 2.11312 0.00006 -0.00018 -0.00036 -0.00167 2.11144 A26 2.17632 -0.00055 -0.00074 -0.00001 -0.00041 2.17590 A27 1.99009 0.00017 0.00099 0.02960 0.03037 2.02046 A28 2.11670 0.00039 -0.00026 -0.02939 -0.02987 2.08682 A29 2.04935 0.00007 0.00118 0.01252 0.01362 2.06297 A30 2.13266 -0.00539 -0.00003 -0.03156 -0.03158 2.10108 A31 2.10081 0.00534 -0.00116 0.01901 0.01787 2.11868 A32 2.07384 0.00349 -0.00083 -0.02340 -0.02425 2.04960 A33 2.12373 -0.00327 -0.00007 -0.00168 -0.00177 2.12196 A34 2.08442 -0.00019 0.00082 0.02527 0.02609 2.11051 A35 2.11942 -0.00008 -0.00034 -0.01727 -0.01765 2.10177 A36 2.08195 0.00118 -0.00158 0.00867 0.00708 2.08903 A37 2.08024 -0.00108 0.00185 0.00848 0.01033 2.09057 A38 2.07068 -0.00070 -0.00023 -0.00332 -0.00365 2.06703 A39 2.09485 0.00322 -0.00069 0.04176 0.04110 2.13596 A40 2.11748 -0.00252 0.00092 -0.03850 -0.03753 2.07995 A41 2.08933 0.00056 0.00032 0.00693 0.00712 2.09645 A42 2.09091 -0.00017 -0.00045 0.00477 0.00437 2.09528 A43 2.10275 -0.00038 0.00011 -0.01187 -0.01170 2.09105 A44 2.12491 -0.00009 -0.00017 -0.00489 -0.00515 2.11976 A45 2.07841 -0.00022 0.00015 -0.00675 -0.00658 2.07183 A46 2.07986 0.00031 0.00003 0.01163 0.01169 2.09155 A47 2.07736 0.00050 -0.00041 -0.00704 -0.00757 2.06979 A48 2.10341 -0.00042 -0.00010 0.00348 0.00327 2.10668 A49 2.10241 -0.00008 0.00052 0.00353 0.00394 2.10635 A50 2.09717 -0.00082 -0.00126 -0.00412 -0.00778 2.08939 A51 2.09203 0.00015 -0.00141 0.00415 0.00033 2.09236 A52 2.03250 -0.00024 -0.00149 -0.02238 -0.02655 2.00595 D1 -3.13114 0.00058 -0.00028 0.01501 0.01474 -3.11640 D2 1.07080 0.00057 -0.00040 0.01596 0.01547 1.08628 D3 -1.01968 0.00059 -0.00027 0.01351 0.01321 -1.00647 D4 -1.05849 -0.00042 -0.00023 0.01188 0.01172 -1.04677 D5 -3.13973 -0.00042 -0.00035 0.01282 0.01245 -3.12728 D6 1.05298 -0.00041 -0.00022 0.01037 0.01018 1.06316 D7 0.99348 -0.00012 -0.00005 0.01425 0.01425 1.00773 D8 -1.08776 -0.00012 -0.00017 0.01520 0.01498 -1.07278 D9 3.10494 -0.00011 -0.00004 0.01274 0.01272 3.11766 D10 -1.09484 0.00042 -0.00135 0.04109 0.03971 -1.05513 D11 3.06462 -0.00093 -0.00091 0.02544 0.02459 3.08922 D12 1.05833 0.00061 -0.00159 0.04517 0.04354 1.10187 D13 1.56521 -0.00013 -0.00239 0.08383 0.08153 1.64674 D14 -1.46886 -0.00057 0.00031 -0.02486 -0.02458 -1.49345 D15 -2.59148 0.00093 -0.00285 0.09480 0.09193 -2.49955 D16 0.65763 0.00049 -0.00014 -0.01389 -0.01418 0.64345 D17 -0.53019 -0.00010 -0.00241 0.07777 0.07549 -0.45470 D18 2.71893 -0.00055 0.00030 -0.03091 -0.03062 2.68830 D19 3.10299 -0.00018 -0.00139 0.02378 0.02270 3.12569 D20 0.01704 -0.00025 0.00030 -0.05887 -0.05842 -0.04138 D21 -0.03718 -0.00004 -0.00089 0.07694 0.07640 0.03921 D22 -3.12313 -0.00011 0.00080 -0.00571 -0.00473 -3.12786 D23 -3.12763 0.00036 0.00033 0.02985 0.03055 -3.09709 D24 0.04299 -0.00040 0.00274 0.03068 0.03348 0.07648 D25 0.01242 0.00020 -0.00022 -0.02786 -0.02734 -0.01492 D26 -3.10014 -0.00055 0.00219 -0.02704 -0.02441 -3.12455 D27 -3.07242 -0.00023 0.00162 -0.12233 -0.12170 3.08907 D28 0.05951 -0.00020 0.00185 -0.07936 -0.07768 -0.01817 D29 0.01395 -0.00017 -0.00005 -0.04072 -0.04102 -0.02707 D30 -3.13731 -0.00014 0.00018 0.00224 0.00300 -3.13430 D31 -3.09134 -0.00014 0.00101 -0.07673 -0.07646 3.11539 D32 -0.05741 0.00025 -0.00169 0.03222 0.02979 -0.02762 D33 0.04045 -0.00010 0.00123 -0.03302 -0.03241 0.00804 D34 3.07438 0.00028 -0.00146 0.07593 0.07384 -3.13496 D35 3.07149 0.00057 -0.00210 0.12303 0.12006 -3.09164 D36 -0.05635 -0.00009 -0.00065 0.10645 0.10516 0.04881 D37 0.04108 0.00007 0.00070 0.01005 0.01032 0.05140 D38 -3.08676 -0.00059 0.00216 -0.00653 -0.00458 -3.09133 D39 -0.01637 -0.00027 0.00030 -0.01126 -0.01076 -0.02713 D40 3.09675 0.00028 -0.00207 -0.01296 -0.01459 3.08215 D41 3.11052 0.00043 -0.00126 0.00691 0.00512 3.11564 D42 -0.05955 0.00098 -0.00363 0.00522 0.00129 -0.05826 D43 2.45493 -0.00060 -0.02093 -0.16074 -0.18153 2.27341 D44 -0.73937 0.00011 -0.02354 -0.15582 -0.17915 -0.91851 D45 -0.65679 -0.00129 -0.01844 -0.15975 -0.17839 -0.83518 D46 2.43209 -0.00058 -0.02105 -0.15483 -0.17601 2.25608 D47 3.06806 0.00056 -0.00324 -0.02158 -0.02481 3.04325 D48 -0.13430 0.00092 -0.00516 -0.02367 -0.02887 -0.16318 D49 -0.02204 -0.00004 -0.00069 -0.02561 -0.02633 -0.04837 D50 3.05878 0.00032 -0.00261 -0.02769 -0.03039 3.02839 D51 -3.06769 -0.00092 0.00329 -0.00226 0.00106 -3.06663 D52 0.07551 -0.00062 0.00344 0.02463 0.02808 0.10359 D53 0.02089 -0.00010 0.00066 0.00125 0.00200 0.02289 D54 -3.11910 0.00020 0.00080 0.02814 0.02902 -3.09007 D55 0.00672 0.00010 0.00022 0.02798 0.02804 0.03476 D56 3.12858 -0.00024 -0.00033 0.02425 0.02369 -3.13092 D57 -3.07417 -0.00033 0.00220 0.03005 0.03222 -3.04195 D58 0.04769 -0.00068 0.00165 0.02632 0.02787 0.07556 D59 0.00944 -0.00003 0.00027 -0.00666 -0.00649 0.00295 D60 3.13012 -0.00004 -0.00048 -0.01562 -0.01617 3.11395 D61 -3.11215 0.00025 0.00083 -0.00382 -0.00320 -3.11535 D62 0.00853 0.00024 0.00008 -0.01279 -0.01287 -0.00434 D63 0.19191 0.00169 0.01275 0.09227 0.10452 0.29643 D64 2.95107 -0.00107 -0.01269 0.02076 0.00859 2.95966 D65 -2.96996 0.00136 0.01218 0.08888 0.10053 -2.86942 D66 -0.21080 -0.00140 -0.01326 0.01737 0.00461 -0.20619 D67 -0.01038 -0.00013 -0.00029 -0.01769 -0.01799 -0.02837 D68 3.13227 -0.00006 -0.00028 -0.00932 -0.00956 3.12271 D69 -3.13091 -0.00012 0.00047 -0.00887 -0.00854 -3.13945 D70 0.01175 -0.00005 0.00048 -0.00050 -0.00011 0.01164 D71 -0.00497 0.00018 -0.00017 0.02052 0.02046 0.01549 D72 3.13501 -0.00012 -0.00032 -0.00635 -0.00656 3.12846 D73 3.13555 0.00011 -0.00019 0.01214 0.01193 -3.13570 D74 -0.00764 -0.00019 -0.00033 -0.01474 -0.01509 -0.02273 Item Value Threshold Converged? Maximum Force 0.012918 0.000450 NO RMS Force 0.001822 0.000300 NO Maximum Displacement 0.367338 0.001800 NO RMS Displacement 0.098105 0.001200 NO Predicted change in Energy=-2.388679D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 6.805435 -5.022018 2.243752 2 6 0 7.015482 -4.610582 3.694122 3 8 0 6.420751 -6.364175 2.126008 4 8 0 2.886153 -2.150796 -0.277246 5 6 0 3.681305 -2.836723 0.289455 6 7 0 5.031629 -2.497114 0.282676 7 6 0 6.095418 -3.125177 0.874373 8 8 0 7.228272 -2.759407 0.751168 9 7 0 5.738708 -4.250334 1.594371 10 6 0 4.420302 -4.635475 1.700925 11 6 0 3.396620 -4.021096 1.096685 12 1 0 7.697919 -4.831565 1.666644 13 1 0 7.287190 -3.564713 3.762427 14 1 0 7.818027 -5.185033 4.147087 15 1 0 5.262756 -1.683541 -0.250032 16 1 0 4.234122 -5.489205 2.315765 17 6 0 2.020661 -4.539023 1.201020 18 1 0 6.108705 -4.781478 4.263466 19 1 0 7.097553 -6.915845 2.488890 20 6 0 1.828475 -5.895881 0.972820 21 6 0 0.570430 -6.476411 1.169831 22 6 0 -0.488621 -5.652714 1.558134 23 6 0 -0.284558 -4.301526 1.735583 24 6 0 0.972503 -3.729072 1.568728 25 1 0 2.640435 -6.493549 0.583707 26 1 0 -1.474999 -6.068257 1.692453 27 1 0 -1.121443 -3.684407 2.018210 28 1 0 1.115385 -2.671110 1.698601 29 7 0 0.337305 -7.821070 0.967438 30 1 0 1.101321 -8.450623 0.921549 31 1 0 -0.517242 -8.223079 1.262390 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522161 0.000000 3 O 1.401153 2.426474 0.000000 4 O 5.473585 6.234876 6.001798 0.000000 5 C 4.284272 5.084789 4.829122 1.193278 0.000000 6 N 3.656139 4.476649 4.503521 2.244219 1.392392 7 C 2.444858 3.317217 3.487627 3.546129 2.500656 8 O 2.743357 3.483261 3.941653 4.503559 3.577728 9 N 1.468025 2.483724 2.283888 4.006007 2.816738 10 C 2.476477 3.272371 2.677852 3.527097 2.402890 11 C 3.733314 4.493366 3.961678 2.376192 1.461303 12 H 1.079746 2.150633 2.047209 5.841090 4.691400 13 H 2.159213 1.082743 3.356422 6.138995 5.059043 14 H 2.162082 1.085933 2.725346 7.287298 6.124407 15 H 4.443450 5.214976 5.375393 2.422253 2.030236 16 H 2.614402 3.226113 2.362821 4.436858 3.383372 17 C 4.920837 5.582913 4.852584 2.939044 2.546864 18 H 2.150008 1.084251 2.677877 6.158198 5.046495 19 H 1.931840 2.602607 0.945560 6.934919 5.757387 20 C 5.210474 5.996876 4.757956 4.087421 3.641211 21 C 6.491829 7.168825 5.929007 5.115423 4.868258 22 C 7.353306 7.871471 6.969081 5.198187 5.189185 23 C 7.144603 7.564520 7.026245 4.327878 4.468221 24 C 6.012526 6.466217 6.077642 3.092027 3.125770 25 H 4.718938 5.688697 4.084876 4.434086 3.813446 26 H 8.364456 8.844193 7.913179 6.184323 6.244892 27 H 8.042106 8.359188 8.004840 4.866405 5.174316 28 H 6.180666 6.523404 6.478296 2.703760 2.932075 29 N 7.162428 7.895574 6.361851 6.340180 6.040341 30 H 6.785313 7.576963 5.839548 6.656617 6.210615 31 H 8.051799 8.700884 7.234439 7.129250 6.898350 6 7 8 9 10 6 N 0.000000 7 C 1.369751 0.000000 8 O 2.261310 1.196798 0.000000 9 N 2.300932 1.382614 2.269947 0.000000 10 C 2.637753 2.402125 3.508043 1.377636 0.000000 11 C 2.378737 2.852299 4.048803 2.405332 1.338094 12 H 3.804489 2.471328 2.313548 2.044886 3.283656 13 H 4.282055 3.155055 3.117639 2.751061 3.689901 14 H 5.470155 4.233326 4.214705 3.422511 4.222588 15 H 0.999549 2.008962 2.454209 3.196370 3.637290 16 H 3.704332 3.336265 4.343350 2.078217 1.068431 17 C 3.752157 4.325426 5.521650 3.749926 2.453056 18 H 4.714350 3.772196 4.204573 2.746466 3.072236 19 H 5.353560 4.240296 4.506966 3.122750 3.603976 20 C 4.721029 5.088546 6.248553 4.287666 2.972596 21 C 6.043521 6.468660 7.636639 5.643292 4.300304 22 C 6.485196 7.085588 8.280874 6.383386 5.015246 23 C 5.799024 6.544431 7.732387 6.025138 4.716824 24 C 4.432624 5.204910 6.383048 4.794693 3.567403 25 H 4.666896 4.833976 5.917779 3.956355 2.805091 26 H 7.554915 8.163467 9.358495 7.439894 6.066919 27 H 6.502464 7.328314 8.495808 6.896490 5.631708 28 H 4.167983 5.068162 6.186503 4.886710 3.844635 29 N 7.130925 7.430744 8.552932 6.505256 5.230381 30 H 7.162384 7.300932 8.364120 6.292890 5.116484 31 H 8.033461 8.358615 9.492421 7.418209 6.119032 11 12 13 14 15 11 C 0.000000 12 H 4.413942 0.000000 13 H 4.738249 2.483126 0.000000 14 H 5.496230 2.508378 1.747910 0.000000 15 H 3.280286 4.417434 4.872061 6.174505 0.000000 16 H 2.083965 3.584931 3.888151 4.036165 4.703666 17 C 1.473905 5.703827 5.936869 6.534990 4.557467 18 H 4.238171 3.044928 1.766460 1.760165 5.539360 19 H 4.900481 2.319645 3.589978 2.502880 6.184269 20 C 2.447292 6.005375 6.558493 6.815864 5.570768 21 C 3.744498 7.331673 7.766235 7.940992 6.856058 22 C 4.239128 8.228335 8.347569 8.713312 7.218181 23 C 3.746718 8.000352 7.872888 8.499871 6.447418 24 C 2.486854 6.815886 6.686898 7.458482 5.089043 25 H 2.635902 5.432594 6.346232 6.420073 5.541467 26 H 5.317750 9.255943 9.344971 9.652235 8.270206 27 H 4.623359 8.900601 8.588465 9.311182 7.064444 28 H 2.718234 6.928083 6.568796 7.565732 4.687552 29 N 4.880155 7.975254 8.615651 8.545177 7.963138 30 H 4.991971 7.560942 8.379002 8.135250 8.030164 31 H 5.744774 8.896890 9.426544 9.328875 8.857841 16 17 18 19 20 16 H 0.000000 17 C 2.654225 0.000000 18 H 2.794365 5.113655 0.000000 19 H 3.203827 5.751758 2.946602 0.000000 20 C 2.784965 1.389271 5.512769 5.576915 0.000000 21 C 3.963632 2.420250 6.566267 6.673555 1.399465 22 C 4.785922 2.768454 7.183494 7.746731 2.402219 23 C 4.708042 2.378276 6.891615 7.867509 2.754756 24 C 3.780779 1.374724 5.894891 6.965519 2.404756 25 H 2.559017 2.141346 5.338605 4.865588 1.080692 26 H 5.772164 3.847037 8.110393 8.651090 3.385339 27 H 5.659321 3.357228 7.649822 8.843959 3.832162 28 H 4.248420 2.134529 5.997118 7.377578 3.381480 29 N 4.737169 3.695955 7.308350 6.988218 2.435153 30 H 4.530814 4.027890 7.050172 6.384895 2.656706 31 H 5.582037 4.474034 8.047003 7.822932 3.316940 21 22 23 24 25 21 C 0.000000 22 C 1.396727 0.000000 23 C 2.404414 1.377984 0.000000 24 C 2.805111 2.415656 1.391310 0.000000 25 H 2.151454 3.383416 3.832410 3.375588 0.000000 26 H 2.150233 1.078729 2.130809 3.387824 4.283338 27 H 3.373050 2.118104 1.077538 2.142110 4.909256 28 H 3.880321 3.388589 2.149294 1.075438 4.263778 29 N 1.379645 2.394336 3.655674 4.184432 2.685884 30 H 2.059369 3.280465 4.449530 4.767439 2.512598 31 H 2.059721 2.587482 3.956847 4.744395 3.663716 26 27 28 29 30 26 H 0.000000 27 H 2.431842 0.000000 28 H 4.272088 2.476352 0.000000 29 N 2.623442 4.510438 5.259478 0.000000 30 H 3.592685 5.372165 5.831533 0.991041 0.000000 31 H 2.396980 4.640675 5.803457 0.989372 1.669639 31 31 H 0.000000 Stoichiometry C12H13N3O3 Framework group C1[X(C12H13N3O3)] Deg. of freedom 87 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 -2.980771 1.465562 0.073846 2 6 0 -3.400625 1.736595 1.511635 3 8 0 -2.248539 2.528310 -0.471711 4 8 0 0.223043 -2.940927 -0.453943 5 6 0 -0.403899 -1.932540 -0.335567 6 7 0 -1.791487 -1.951903 -0.449498 7 6 0 -2.693915 -0.927999 -0.333474 8 8 0 -3.870445 -1.064030 -0.505510 9 7 0 -2.108975 0.289935 -0.040041 10 6 0 -0.747631 0.397206 0.141937 11 6 0 0.120774 -0.611200 0.002347 12 1 0 -3.845692 1.249195 -0.535210 13 1 0 -3.942460 0.892961 1.920324 14 1 0 -4.055438 2.601105 1.567242 15 1 0 -2.187751 -2.843154 -0.667999 16 1 0 -0.390223 1.367140 0.412184 17 6 0 1.572598 -0.399050 0.142332 18 1 0 -2.526520 1.929406 2.123490 19 1 0 -2.781613 3.309269 -0.467527 20 6 0 2.131904 0.672293 -0.542850 21 6 0 3.479808 1.002766 -0.362717 22 6 0 4.252174 0.206194 0.485676 23 6 0 3.686770 -0.878326 1.120478 24 6 0 2.339662 -1.189522 0.964909 25 1 0 1.537731 1.215635 -1.263706 26 1 0 5.300095 0.421885 0.623506 27 1 0 4.307833 -1.487676 1.756137 28 1 0 1.913892 -2.045955 1.456651 29 7 0 4.073328 2.065170 -1.012680 30 1 0 3.507744 2.766829 -1.424933 31 1 0 4.978767 2.362245 -0.746627 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7098593 0.2593028 0.2078166 Standard basis: 6-31G(d) (6D, 7F) There are 296 symmetry adapted cartesian basis functions of A symmetry. There are 296 symmetry adapted basis functions of A symmetry. 296 basis functions, 556 primitive gaussians, 296 cartesian basis functions 65 alpha electrons 65 beta electrons nuclear repulsion energy 1298.3981534146 Hartrees. NAtoms= 31 NActive= 31 NUniq= 31 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= 296 RedAO= T EigKep= 4.08D-04 NBF= 296 NBsUse= 296 1.00D-06 EigRej= -1.00D+00 NBFU= 296 Initial guess from the checkpoint file: "gau.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999929 0.010884 0.003448 -0.003364 Ang= 1.36 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -849.964012894 A.U. after 14 cycles NFock= 14 Conv=0.65D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001089917 0.000203504 -0.004347102 2 6 -0.002405311 -0.000212661 0.000034859 3 8 -0.000149227 0.003789488 0.000914249 4 8 0.001586449 -0.000260462 -0.003824224 5 6 0.005208701 0.003767277 0.010341233 6 7 0.003893712 0.006741146 -0.004823158 7 6 -0.007536617 -0.013647372 -0.002889161 8 8 -0.001408687 0.004048398 0.002065509 9 7 0.004342671 0.004151913 0.002538844 10 6 -0.003138075 0.002795660 -0.001555596 11 6 0.007170679 0.001432554 -0.003672471 12 1 -0.001165009 0.000029956 0.000926202 13 1 -0.000690213 0.000621723 -0.001430524 14 1 -0.000070825 -0.001468012 -0.001090872 15 1 0.000829028 -0.000785829 0.000514322 16 1 0.003788519 -0.001713924 0.000062203 17 6 0.008026265 -0.009988910 -0.000421342 18 1 0.000065016 0.000328414 0.001019824 19 1 0.001524423 -0.001546514 0.000921285 20 6 -0.010630778 -0.009813227 -0.001298838 21 6 -0.001736470 0.001962830 0.003286802 22 6 0.000344822 0.000373070 -0.000776056 23 6 0.001914087 0.005229148 0.000237681 24 6 -0.015574968 0.005377372 0.002753190 25 1 -0.002490176 0.000833863 0.004390606 26 1 0.002152188 -0.000332016 0.000114309 27 1 0.001594914 0.000122061 -0.000238092 28 1 -0.000195126 -0.002580692 0.000990704 29 7 0.006223767 -0.000139425 -0.009644857 30 1 0.002708344 -0.000259083 0.001306788 31 1 -0.003092186 0.000939752 0.003593684 ------------------------------------------------------------------- Cartesian Forces: Max 0.015574968 RMS 0.004196407 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013252500 RMS 0.002762084 Search for a local minimum. Step number 48 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 42 46 48 47 DE= 1.48D-03 DEPred=-2.39D-03 R=-6.18D-01 Trust test=-6.18D-01 RLast= 5.31D-01 DXMaxT set to 7.50D-02 ITU= -1 1 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 -1 1 1 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00053 0.00243 0.00276 0.00440 0.01056 Eigenvalues --- 0.01267 0.01298 0.01365 0.01448 0.01493 Eigenvalues --- 0.01692 0.01772 0.01900 0.01939 0.02002 Eigenvalues --- 0.02193 0.02282 0.02298 0.02385 0.02417 Eigenvalues --- 0.02654 0.03030 0.03220 0.04695 0.05144 Eigenvalues --- 0.05528 0.05564 0.07074 0.07853 0.12875 Eigenvalues --- 0.14232 0.15087 0.15737 0.15953 0.15984 Eigenvalues --- 0.16012 0.16020 0.16045 0.16117 0.16158 Eigenvalues --- 0.16441 0.17832 0.18535 0.18774 0.21083 Eigenvalues --- 0.21859 0.23241 0.23654 0.24210 0.24746 Eigenvalues --- 0.24954 0.25033 0.25386 0.26715 0.27214 Eigenvalues --- 0.30693 0.31188 0.31392 0.33286 0.33712 Eigenvalues --- 0.33772 0.33815 0.35296 0.36641 0.37176 Eigenvalues --- 0.38241 0.38335 0.38826 0.39289 0.39967 Eigenvalues --- 0.40245 0.40831 0.42754 0.43831 0.46881 Eigenvalues --- 0.47954 0.48400 0.48779 0.51006 0.52868 Eigenvalues --- 0.53933 0.56721 0.56928 0.59827 0.64030 Eigenvalues --- 0.81621 1.85424 RFO step: Lambda=-2.37261512D-03 EMin= 5.27888881D-04 Quartic linear search produced a step of -0.67675. Maximum step size ( 0.075) exceeded in Quadratic search. -- Step size scaled by 0.602 Iteration 1 RMS(Cart)= 0.06690637 RMS(Int)= 0.00179873 Iteration 2 RMS(Cart)= 0.00427920 RMS(Int)= 0.00044784 Iteration 3 RMS(Cart)= 0.00000909 RMS(Int)= 0.00044777 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00044777 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87647 -0.00202 -0.00563 -0.00001 -0.00564 2.87082 R2 2.64780 -0.00268 -0.00905 -0.00369 -0.01274 2.63506 R3 2.77417 -0.00516 -0.00797 -0.00339 -0.01136 2.76280 R4 2.04043 -0.00145 -0.00288 -0.00019 -0.00308 2.03735 R5 2.04609 0.00034 0.00145 -0.00003 0.00142 2.04750 R6 2.05212 0.00027 0.00158 0.00021 0.00179 2.05391 R7 2.04894 0.00043 0.00131 0.00003 0.00135 2.05028 R8 1.78685 0.00235 0.00430 0.00192 0.00622 1.79307 R9 2.25497 0.00061 -0.00351 0.01605 0.01254 2.26751 R10 2.63124 -0.00161 0.00011 -0.00270 -0.00272 2.62852 R11 2.76146 0.00576 0.01206 0.00777 0.01978 2.78124 R12 2.58845 -0.00487 -0.00460 -0.00078 -0.00547 2.58299 R13 1.88887 -0.00072 -0.00251 0.00032 -0.00219 1.88668 R14 2.26162 -0.00031 0.00842 -0.00341 0.00501 2.26663 R15 2.61276 -0.00624 -0.01823 -0.00323 -0.02140 2.59136 R16 2.60336 -0.00159 -0.00203 0.00059 -0.00130 2.60205 R17 2.52863 -0.00132 -0.00229 -0.00382 -0.00602 2.52261 R18 2.01904 0.00075 0.00257 0.00344 0.00601 2.02505 R19 2.78528 0.01325 0.02074 0.00597 0.02670 2.81198 R20 2.62534 0.00477 0.00656 -0.00382 0.00275 2.62810 R21 2.59785 0.01317 0.02581 0.00138 0.02719 2.62504 R22 2.64461 -0.00760 -0.01166 -0.01367 -0.02531 2.61929 R23 2.04221 -0.00391 -0.00617 0.00178 -0.00439 2.03783 R24 2.63943 -0.00007 0.00458 -0.00840 -0.00383 2.63561 R25 2.60715 -0.00082 -0.02008 0.02064 0.00056 2.60771 R26 2.60401 0.00224 0.00549 -0.00439 0.00109 2.60510 R27 2.03850 -0.00183 -0.00399 -0.00036 -0.00436 2.03415 R28 2.62920 -0.00506 -0.00862 0.00157 -0.00707 2.62213 R29 2.03625 -0.00123 -0.00334 -0.00040 -0.00374 2.03251 R30 2.03228 -0.00245 -0.00608 -0.00385 -0.00993 2.02236 R31 1.87280 0.00219 0.00086 0.00421 0.00507 1.87786 R32 1.86964 0.00336 0.00378 0.00446 0.00824 1.87789 A1 1.95721 -0.00107 -0.00613 -0.00098 -0.00714 1.95007 A2 1.96024 -0.00249 -0.01113 0.00212 -0.00900 1.95124 A3 1.92574 0.00091 -0.00053 -0.00450 -0.00503 1.92071 A4 1.84093 0.00232 0.01079 -0.00159 0.00921 1.85014 A5 1.92941 0.00004 0.00343 -0.00027 0.00313 1.93254 A6 1.84572 0.00041 0.00450 0.00579 0.01031 1.85602 A7 1.93460 -0.00200 -0.00973 -0.00156 -0.01128 1.92332 A8 1.93525 -0.00224 -0.01089 0.00037 -0.01051 1.92474 A9 1.92019 0.00208 0.00966 -0.00108 0.00856 1.92875 A10 1.87466 0.00209 0.01094 0.00127 0.01224 1.88690 A11 1.90603 0.00001 0.00086 0.00077 0.00162 1.90765 A12 1.89195 0.00012 -0.00060 0.00034 -0.00028 1.89167 A13 1.90721 0.00040 0.00323 -0.00347 -0.00025 1.90696 A14 2.09869 -0.00430 -0.00965 0.00074 -0.00904 2.08965 A15 2.21232 0.00066 -0.00107 -0.00301 -0.00422 2.20810 A16 1.97067 0.00378 0.01174 0.00349 0.01476 1.98543 A17 2.26429 -0.00489 -0.01950 -0.00705 -0.02725 2.23704 A18 2.01016 0.00343 0.01419 0.00413 0.01796 2.02812 A19 2.00849 0.00148 0.00466 0.00360 0.00792 2.01641 A20 2.15380 -0.00462 -0.01629 0.00074 -0.01538 2.13841 A21 1.97983 0.00408 0.01533 0.00530 0.02066 2.00049 A22 2.14902 0.00063 0.00129 -0.00625 -0.00480 2.14422 A23 2.06084 -0.00056 -0.00468 -0.00320 -0.00855 2.05229 A24 2.11090 -0.00101 0.00008 0.00037 -0.00025 2.11065 A25 2.11144 0.00157 0.00113 0.00278 0.00340 2.11485 A26 2.17590 -0.00033 0.00028 -0.00509 -0.00463 2.17127 A27 2.02046 -0.00372 -0.02055 0.00064 -0.02001 2.00045 A28 2.08682 0.00405 0.02022 0.00445 0.02457 2.11140 A29 2.06297 -0.00416 -0.00922 0.00134 -0.00809 2.05487 A30 2.10108 0.00329 0.02137 -0.00914 0.01201 2.11309 A31 2.11868 0.00089 -0.01210 0.00884 -0.00348 2.11520 A32 2.04960 0.00819 0.01641 0.00756 0.02380 2.07339 A33 2.12196 -0.00195 0.00120 -0.00504 -0.00403 2.11794 A34 2.11051 -0.00622 -0.01765 -0.00106 -0.01881 2.09170 A35 2.10177 0.00290 0.01194 -0.00277 0.00925 2.11103 A36 2.08903 -0.00065 -0.00479 -0.00055 -0.00537 2.08366 A37 2.09057 -0.00222 -0.00699 0.00335 -0.00368 2.08688 A38 2.06703 0.00145 0.00247 0.00705 0.00955 2.07658 A39 2.13596 -0.00828 -0.02782 0.00120 -0.02666 2.10930 A40 2.07995 0.00683 0.02540 -0.00856 0.01677 2.09672 A41 2.09645 0.00097 -0.00482 0.00080 -0.00400 2.09245 A42 2.09528 -0.00152 -0.00296 -0.00290 -0.00585 2.08943 A43 2.09105 0.00056 0.00792 0.00196 0.00987 2.10092 A44 2.11976 -0.00074 0.00349 -0.00550 -0.00202 2.11775 A45 2.07183 0.00144 0.00445 0.00455 0.00899 2.08083 A46 2.09155 -0.00069 -0.00791 0.00098 -0.00694 2.08461 A47 2.06979 0.00168 0.00512 0.00121 0.00636 2.07615 A48 2.10668 -0.00067 -0.00221 -0.00275 -0.00496 2.10172 A49 2.10635 -0.00100 -0.00267 0.00159 -0.00107 2.10528 A50 2.08939 -0.00093 0.00527 -0.03027 -0.02768 2.06171 A51 2.09236 -0.00332 -0.00022 -0.03286 -0.03576 2.05660 A52 2.00595 0.00253 0.01796 -0.02465 -0.00993 1.99602 D1 -3.11640 -0.00029 -0.00998 -0.00901 -0.01898 -3.13538 D2 1.08628 -0.00014 -0.01047 -0.00983 -0.02027 1.06601 D3 -1.00647 -0.00020 -0.00894 -0.00978 -0.01871 -1.02518 D4 -1.04677 0.00023 -0.00793 -0.01027 -0.01822 -1.06499 D5 -3.12728 0.00038 -0.00842 -0.01109 -0.01951 3.13640 D6 1.06316 0.00032 -0.00689 -0.01104 -0.01795 1.04521 D7 1.00773 -0.00023 -0.00964 -0.00463 -0.01429 0.99344 D8 -1.07278 -0.00009 -0.01014 -0.00545 -0.01559 -1.08836 D9 3.11766 -0.00015 -0.00861 -0.00541 -0.01402 3.10364 D10 -1.05513 -0.00082 -0.02687 -0.01195 -0.03882 -1.09395 D11 3.08922 0.00134 -0.01664 -0.01293 -0.02959 3.05962 D12 1.10187 -0.00039 -0.02946 -0.01870 -0.04815 1.05371 D13 1.64674 0.00041 -0.05518 -0.03016 -0.08527 1.56146 D14 -1.49345 0.00043 0.01664 0.00701 0.02354 -1.46990 D15 -2.49955 -0.00084 -0.06222 -0.03118 -0.09330 -2.59285 D16 0.64345 -0.00082 0.00960 0.00599 0.01551 0.65897 D17 -0.45470 0.00045 -0.05109 -0.02958 -0.08057 -0.53527 D18 2.68830 0.00047 0.02073 0.00759 0.02824 2.71654 D19 3.12569 0.00145 -0.01536 -0.02027 -0.03534 3.09035 D20 -0.04138 0.00187 0.03954 0.01467 0.05438 0.01301 D21 0.03921 -0.00108 -0.05170 -0.04254 -0.09406 -0.05485 D22 -3.12786 -0.00066 0.00320 -0.00759 -0.00434 -3.13220 D23 -3.09709 -0.00117 -0.02067 0.00463 -0.01574 -3.11282 D24 0.07648 -0.00210 -0.02266 -0.03210 -0.05463 0.02185 D25 -0.01492 0.00139 0.01850 0.02881 0.04759 0.03267 D26 -3.12455 0.00045 0.01652 -0.00793 0.00871 -3.11584 D27 3.08907 0.00270 0.08236 0.02810 0.11041 -3.08371 D28 -0.01817 -0.00032 0.05257 0.03496 0.08745 0.06928 D29 -0.02707 0.00226 0.02776 -0.00683 0.02107 -0.00600 D30 -3.13430 -0.00076 -0.00203 0.00003 -0.00189 -3.13619 D31 3.11539 0.00144 0.05174 0.02352 0.07499 -3.09281 D32 -0.02762 0.00142 -0.02016 -0.01366 -0.03411 -0.06172 D33 0.00804 -0.00145 0.02193 0.03021 0.05218 0.06023 D34 -3.13496 -0.00147 -0.04997 -0.00698 -0.05691 3.09131 D35 -3.09164 -0.00107 -0.08125 -0.03188 -0.11340 3.07814 D36 0.04881 -0.00116 -0.07117 -0.02884 -0.10014 -0.05133 D37 0.05140 -0.00105 -0.00699 0.00638 -0.00066 0.05075 D38 -3.09133 -0.00114 0.00310 0.00941 0.01261 -3.07872 D39 -0.02713 -0.00047 0.00728 -0.01458 -0.00709 -0.03422 D40 3.08215 0.00051 0.00988 0.02220 0.03215 3.11430 D41 3.11564 -0.00038 -0.00347 -0.01771 -0.02113 3.09452 D42 -0.05826 0.00061 -0.00087 0.01907 0.01811 -0.04015 D43 2.27341 0.00081 0.12285 -0.08246 0.04035 2.31376 D44 -0.91851 0.00115 0.12124 -0.04955 0.07199 -0.84652 D45 -0.83518 -0.00006 0.12073 -0.12024 0.00019 -0.83499 D46 2.25608 0.00028 0.11912 -0.08732 0.03183 2.28791 D47 3.04325 0.00127 0.01679 0.02295 0.03987 3.08312 D48 -0.16318 0.00185 0.01954 0.02373 0.04343 -0.11975 D49 -0.04837 0.00081 0.01782 -0.00961 0.00829 -0.04007 D50 3.02839 0.00139 0.02057 -0.00883 0.01185 3.04024 D51 -3.06663 -0.00116 -0.00071 -0.02167 -0.02209 -3.08872 D52 0.10359 -0.00146 -0.01900 -0.02365 -0.04235 0.06124 D53 0.02289 -0.00040 -0.00136 0.01262 0.01110 0.03400 D54 -3.09007 -0.00070 -0.01964 0.01064 -0.00916 -3.09924 D55 0.03476 -0.00055 -0.01898 0.00084 -0.01806 0.01670 D56 -3.13092 -0.00071 -0.01603 -0.01486 -0.03065 3.12162 D57 -3.04195 -0.00119 -0.02181 0.00020 -0.02156 -3.06351 D58 0.07556 -0.00134 -0.01886 -0.01550 -0.03415 0.04141 D59 0.00295 0.00011 0.00439 0.00479 0.00918 0.01213 D60 3.11395 0.00039 0.01094 -0.00043 0.01047 3.12443 D61 -3.11535 0.00047 0.00216 0.01985 0.02228 -3.09306 D62 -0.00434 0.00075 0.00871 0.01462 0.02358 0.01924 D63 0.29643 0.00156 -0.07073 0.07573 0.00415 0.30058 D64 2.95966 -0.00180 -0.00582 -0.13701 -0.14204 2.81761 D65 -2.86942 0.00133 -0.06804 0.06013 -0.00869 -2.87811 D66 -0.20619 -0.00203 -0.00312 -0.15261 -0.15488 -0.36107 D67 -0.02837 0.00036 0.01217 -0.00168 0.01054 -0.01784 D68 3.12271 0.00020 0.00647 -0.00466 0.00183 3.12454 D69 -3.13945 0.00011 0.00578 0.00361 0.00951 -3.12994 D70 0.01164 -0.00005 0.00007 0.00064 0.00080 0.01244 D71 0.01549 -0.00033 -0.01385 -0.00705 -0.02088 -0.00540 D72 3.12846 -0.00002 0.00444 -0.00514 -0.00064 3.12782 D73 -3.13570 -0.00015 -0.00807 -0.00402 -0.01207 3.13541 D74 -0.02273 0.00015 0.01021 -0.00212 0.00817 -0.01456 Item Value Threshold Converged? Maximum Force 0.013253 0.000450 NO RMS Force 0.002762 0.000300 NO Maximum Displacement 0.201366 0.001800 NO RMS Displacement 0.066415 0.001200 NO Predicted change in Energy=-1.547803D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 6.826280 -5.022681 2.237731 2 6 0 6.974451 -4.535076 3.668877 3 8 0 6.485584 -6.373816 2.185316 4 8 0 2.898310 -2.126719 -0.206526 5 6 0 3.702786 -2.836106 0.331420 6 7 0 5.054713 -2.514254 0.272619 7 6 0 6.103706 -3.161756 0.863088 8 8 0 7.231762 -2.760375 0.791947 9 7 0 5.763685 -4.311231 1.529065 10 6 0 4.450106 -4.709252 1.638946 11 6 0 3.419314 -4.070956 1.080351 12 1 0 7.734848 -4.836681 1.687961 13 1 0 7.232732 -3.482885 3.680744 14 1 0 7.765956 -5.082979 4.173491 15 1 0 5.287719 -1.677869 -0.220278 16 1 0 4.298352 -5.589079 2.231589 17 6 0 2.029341 -4.584335 1.216981 18 1 0 6.051026 -4.683874 4.218689 19 1 0 7.183912 -6.887871 2.570548 20 6 0 1.785455 -5.931241 0.971034 21 6 0 0.521840 -6.471499 1.151560 22 6 0 -0.516358 -5.638017 1.567071 23 6 0 -0.278174 -4.296540 1.777155 24 6 0 0.986415 -3.752342 1.603918 25 1 0 2.577927 -6.549839 0.580896 26 1 0 -1.505860 -6.041797 1.695655 27 1 0 -1.090132 -3.660536 2.082195 28 1 0 1.155814 -2.706943 1.757995 29 7 0 0.276665 -7.802965 0.884499 30 1 0 1.054291 -8.417743 0.814991 31 1 0 -0.536467 -8.213743 1.281471 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.519174 0.000000 3 O 1.394413 2.412656 0.000000 4 O 5.458016 6.118321 6.052048 0.000000 5 C 4.262786 4.972817 4.867884 1.199916 0.000000 6 N 3.645864 4.393596 4.538946 2.242730 1.390954 7 C 2.423799 3.242939 3.494488 3.534111 2.480551 8 O 2.715279 3.390059 3.944010 4.491912 3.559704 9 N 1.462011 2.468775 2.281680 3.999343 2.803151 10 C 2.470422 3.243959 2.685603 3.533174 2.403495 11 C 3.721925 4.422089 3.990755 2.389049 1.471771 12 H 1.078119 2.143174 2.042256 5.858760 4.701066 13 H 2.149061 1.083492 3.339464 5.978066 4.908850 14 H 2.152624 1.086882 2.694151 7.184567 6.026549 15 H 4.426821 5.112163 5.410516 2.431241 2.039092 16 H 2.590611 3.215311 2.324207 4.460097 3.397676 17 C 4.923891 5.519813 4.898778 2.970077 2.577002 18 H 2.154066 1.084964 2.679431 6.005097 4.902993 19 H 1.928108 2.604965 0.948851 6.981912 5.792127 20 C 5.276354 6.012762 4.874584 4.135152 3.696637 21 C 6.559330 7.191857 6.053465 5.135088 4.899707 22 C 7.398834 7.857880 7.067589 5.209109 5.213320 23 C 7.156303 7.499071 7.087319 4.328183 4.480073 24 C 6.009950 6.382264 6.119723 3.094463 3.136464 25 H 4.808931 5.737972 4.227876 4.504073 3.888362 26 H 8.411718 8.836260 8.013313 6.192160 6.266385 27 H 8.034252 8.265583 8.047608 4.847526 5.168845 28 H 6.143856 6.391406 6.483441 2.689292 2.922133 29 N 7.242836 7.955639 6.502712 6.346900 6.059199 30 H 6.845910 7.633351 5.962748 6.634824 6.197018 31 H 8.081296 8.697482 7.315153 7.145887 6.913237 6 7 8 9 10 6 N 0.000000 7 C 1.366858 0.000000 8 O 2.251626 1.199450 0.000000 9 N 2.304436 1.371288 2.259147 0.000000 10 C 2.655263 2.393970 3.500449 1.376948 0.000000 11 C 2.397975 2.842500 4.041728 2.398990 1.334910 12 H 3.818374 2.479196 2.316675 2.046174 3.287578 13 H 4.159006 3.052378 2.977780 2.733857 3.662775 14 H 5.400554 4.172881 4.136991 3.405535 4.190280 15 H 0.998388 2.010333 2.444529 3.197083 3.653436 16 H 3.723466 3.320240 4.321925 2.067278 1.071611 17 C 3.785490 4.330060 5.529256 3.757301 2.460440 18 H 4.612088 3.685061 4.103236 2.730477 3.036225 19 H 5.379823 4.238655 4.494656 3.121026 3.617728 20 C 4.780338 5.131178 6.304659 4.331529 3.006614 21 C 6.081058 6.495755 7.676250 5.682096 4.332936 22 C 6.516926 7.103006 8.301506 6.418781 5.053071 23 C 5.820640 6.546116 7.728491 6.046968 4.748269 24 C 4.456037 5.204256 6.375551 4.810433 3.593613 25 H 4.745045 4.897944 6.005228 4.007424 2.830598 26 H 7.583516 8.178832 9.377124 7.474550 6.103476 27 H 6.507507 7.313433 8.469295 6.906820 5.656015 28 H 4.176707 5.048697 6.152499 4.884529 3.856913 29 N 7.153643 7.449542 8.591255 6.535676 5.249558 30 H 7.151833 7.288641 8.376603 6.289017 5.095425 31 H 8.047562 8.354012 9.503907 7.415041 6.105338 11 12 13 14 15 11 C 0.000000 12 H 4.424857 0.000000 13 H 4.652960 2.460908 0.000000 14 H 5.430009 2.497897 1.757107 0.000000 15 H 3.302944 4.428081 4.717958 6.086184 0.000000 16 H 2.098275 3.559654 3.891875 4.006419 4.721024 17 C 1.488035 5.730472 5.861621 6.472893 4.596769 18 H 4.141346 3.043549 1.768668 1.761338 5.415083 19 H 4.932332 2.299972 3.581738 2.483110 6.207123 20 C 2.478326 6.091578 6.558186 6.836788 5.637042 21 C 3.763380 7.415379 7.769470 7.971027 6.897422 22 C 4.264045 8.290907 8.316285 8.700471 7.250151 23 C 3.769328 8.031701 7.790981 8.430239 6.467329 24 C 2.508910 6.835510 6.588041 7.371259 5.111980 25 H 2.665004 5.545659 6.378282 6.478739 5.632135 26 H 5.340426 9.318962 9.319420 9.644976 8.298638 27 H 4.637589 8.911734 8.476849 9.210165 7.064654 28 H 2.728216 6.915517 6.420902 7.427929 4.695230 29 N 4.882877 8.066528 8.652684 8.620050 7.990494 30 H 4.955633 7.629935 8.410618 8.212588 8.026181 31 H 5.731608 8.943402 9.407337 9.332507 8.882232 16 17 18 19 20 16 H 0.000000 17 C 2.680924 0.000000 18 H 2.799970 5.019374 0.000000 19 H 3.182485 5.805861 2.976139 0.000000 20 C 2.832088 1.390728 5.504388 5.711123 0.000000 21 C 4.025813 2.416243 6.570752 6.824229 1.386071 22 C 4.860598 2.777299 7.146467 7.865320 2.395742 23 C 4.777212 2.391912 6.794842 7.938966 2.753296 24 C 3.838815 1.389110 5.775384 7.012481 2.405537 25 H 2.570547 2.137465 5.364493 5.028726 1.078371 26 H 5.846457 3.853696 8.081843 8.774589 3.371951 27 H 5.725151 3.366468 7.523826 8.894604 3.828809 28 H 4.290285 2.140174 5.824635 7.380946 3.378143 29 N 4.784340 3.679945 7.361304 7.168697 2.405678 30 H 4.531227 3.975843 7.105934 6.557037 2.596467 31 H 5.582747 4.445237 8.030087 7.938760 3.270705 21 22 23 24 25 21 C 0.000000 22 C 1.394703 0.000000 23 C 2.400383 1.378560 0.000000 24 C 2.795403 2.411526 1.387569 0.000000 25 H 2.135249 3.373212 3.829583 3.377200 0.000000 26 H 2.142953 1.076423 2.135364 3.385478 4.263580 27 H 3.371357 2.122498 1.075559 2.132891 4.904756 28 H 3.865433 3.379913 2.140913 1.070184 4.263311 29 N 1.379940 2.404536 3.660560 4.174789 2.637860 30 H 2.045641 3.280158 4.436838 4.732122 2.421844 31 H 2.042622 2.591590 3.956880 4.725172 3.599838 26 27 28 29 30 26 H 0.000000 27 H 2.447988 0.000000 28 H 4.267277 2.461447 0.000000 29 N 2.633834 4.523531 5.244554 0.000000 30 H 3.602091 5.369857 5.789024 0.993722 0.000000 31 H 2.414254 4.656114 5.780636 0.993735 1.670249 31 31 H 0.000000 Stoichiometry C12H13N3O3 Framework group C1[X(C12H13N3O3)] Deg. of freedom 87 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 -2.999615 1.458338 0.086910 2 6 0 -3.378917 1.619420 1.549125 3 8 0 -2.312076 2.572144 -0.393830 4 8 0 0.200127 -2.933781 -0.423856 5 6 0 -0.427401 -1.915602 -0.327328 6 7 0 -1.807886 -1.937549 -0.496240 7 6 0 -2.690845 -0.901681 -0.371099 8 8 0 -3.876049 -1.047397 -0.483963 9 7 0 -2.111471 0.315751 -0.120869 10 6 0 -0.751667 0.434122 0.060536 11 6 0 0.113801 -0.577044 -0.041893 12 1 0 -3.880760 1.269179 -0.504818 13 1 0 -3.905379 0.739113 1.898199 14 1 0 -4.033986 2.477372 1.676072 15 1 0 -2.214974 -2.829742 -0.683456 16 1 0 -0.418828 1.421880 0.309337 17 6 0 1.575435 -0.361357 0.135178 18 1 0 -2.493288 1.772178 2.156967 19 1 0 -2.877413 3.332802 -0.347889 20 6 0 2.183411 0.692935 -0.537844 21 6 0 3.527284 0.976973 -0.352046 22 6 0 4.274703 0.174465 0.509662 23 6 0 3.676356 -0.890356 1.148853 24 6 0 2.329957 -1.174828 0.970994 25 1 0 1.613781 1.260950 -1.256011 26 1 0 5.322941 0.374611 0.650463 27 1 0 4.266584 -1.511690 1.798776 28 1 0 1.879995 -2.011903 1.463066 29 7 0 4.134031 2.008857 -1.038566 30 1 0 3.553395 2.696893 -1.459222 31 1 0 4.994176 2.358919 -0.684849 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7176368 0.2561731 0.2068920 Standard basis: 6-31G(d) (6D, 7F) There are 296 symmetry adapted cartesian basis functions of A symmetry. There are 296 symmetry adapted basis functions of A symmetry. 296 basis functions, 556 primitive gaussians, 296 cartesian basis functions 65 alpha electrons 65 beta electrons nuclear repulsion energy 1297.8990474234 Hartrees. NAtoms= 31 NActive= 31 NUniq= 31 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= 296 RedAO= T EigKep= 4.00D-04 NBF= 296 NBsUse= 296 1.00D-06 EigRej= -1.00D+00 NBFU= 296 Lowest energy guess from the checkpoint file: "gau.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999974 0.005939 0.003573 -0.002125 Ang= 0.83 deg. B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999987 -0.004948 0.000181 0.001170 Ang= -0.58 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) = -849.966741490 A.U. after 14 cycles NFock= 14 Conv=0.23D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001483008 0.000094178 -0.000021570 2 6 -0.000380096 0.001003853 0.001181985 3 8 0.000515238 -0.003199674 0.000181074 4 8 0.007649584 -0.006295109 0.005385683 5 6 -0.005545476 0.004575706 -0.005619162 6 7 -0.002552330 -0.001143670 0.002402064 7 6 0.003172832 -0.000972769 -0.004208060 8 8 -0.001486166 0.001706495 0.000441625 9 7 0.000060200 0.001134507 0.002274566 10 6 -0.000305927 -0.000977110 0.002654458 11 6 -0.001335914 0.003687538 -0.001093302 12 1 -0.000823481 0.000416294 -0.000670916 13 1 -0.000047960 -0.000269935 0.000255608 14 1 -0.000214547 0.000248954 -0.000330908 15 1 0.000124534 -0.000119939 0.000075387 16 1 0.001248632 0.000290539 -0.002313616 17 6 0.001055309 0.001012150 -0.002521235 18 1 0.000295380 0.000058483 0.000140568 19 1 -0.001497110 0.000671714 -0.000684197 20 6 0.003992102 0.002083057 -0.001900573 21 6 -0.005380060 -0.000012812 0.003677914 22 6 0.000854643 -0.001404138 -0.000600973 23 6 0.002309595 0.003624732 -0.000228494 24 6 -0.001876729 -0.003182306 0.001129945 25 1 -0.001010298 -0.000146110 0.002724750 26 1 0.000152984 0.000019285 0.000222410 27 1 -0.000090249 0.000168315 0.000040666 28 1 0.000157681 0.001453294 0.000688366 29 7 -0.001686983 -0.004376238 -0.007306827 30 1 0.000561568 -0.000042010 0.002319173 31 1 0.000600036 -0.000107274 0.001703593 ------------------------------------------------------------------- Cartesian Forces: Max 0.007649584 RMS 0.002372221 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011264777 RMS 0.001400673 Search for a local minimum. Step number 49 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 48 47 49 DE= -1.25D-03 DEPred=-1.55D-03 R= 8.09D-01 TightC=F SS= 1.41D+00 RLast= 4.01D-01 DXNew= 1.2613D-01 1.2033D+00 Trust test= 8.09D-01 RLast= 4.01D-01 DXMaxT set to 1.26D-01 ITU= 1 -1 1 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 -1 1 1 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00062 0.00229 0.00278 0.00556 0.01098 Eigenvalues --- 0.01280 0.01319 0.01367 0.01475 0.01628 Eigenvalues --- 0.01715 0.01886 0.01940 0.01984 0.02109 Eigenvalues --- 0.02183 0.02289 0.02300 0.02383 0.02403 Eigenvalues --- 0.02654 0.02986 0.03199 0.04730 0.05256 Eigenvalues --- 0.05553 0.05633 0.06934 0.07885 0.12791 Eigenvalues --- 0.14207 0.15574 0.15844 0.15954 0.15976 Eigenvalues --- 0.16011 0.16036 0.16050 0.16091 0.16204 Eigenvalues --- 0.16561 0.18489 0.18780 0.20280 0.21042 Eigenvalues --- 0.22352 0.23336 0.23576 0.24068 0.24643 Eigenvalues --- 0.24917 0.24987 0.25825 0.26901 0.29083 Eigenvalues --- 0.29761 0.31142 0.33131 0.33494 0.33716 Eigenvalues --- 0.33779 0.33857 0.35072 0.37165 0.37414 Eigenvalues --- 0.38262 0.38334 0.38845 0.39228 0.40063 Eigenvalues --- 0.40358 0.41458 0.42862 0.43652 0.46589 Eigenvalues --- 0.47972 0.48405 0.48787 0.50850 0.53006 Eigenvalues --- 0.54381 0.56714 0.58503 0.62124 0.64528 Eigenvalues --- 0.82998 1.87793 RFO step: Lambda=-4.72631082D-03 EMin= 6.24269594D-04 Quartic linear search produced a step of 0.09277. Maximum step size ( 0.126) exceeded in Quadratic search. -- Step size scaled by 0.443 Iteration 1 RMS(Cart)= 0.05737588 RMS(Int)= 0.00379949 Iteration 2 RMS(Cart)= 0.00321191 RMS(Int)= 0.00245271 Iteration 3 RMS(Cart)= 0.00003325 RMS(Int)= 0.00245259 Iteration 4 RMS(Cart)= 0.00000085 RMS(Int)= 0.00245259 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87082 0.00148 0.00025 0.00915 0.00940 2.88022 R2 2.63506 0.00271 0.00006 0.00723 0.00729 2.64235 R3 2.76280 0.00001 0.00004 -0.00253 -0.00249 2.76031 R4 2.03735 -0.00028 0.00011 0.00277 0.00288 2.04023 R5 2.04750 -0.00027 -0.00007 -0.00022 -0.00028 2.04722 R6 2.05391 -0.00044 -0.00005 -0.00014 -0.00019 2.05372 R7 2.05028 -0.00019 -0.00005 0.00083 0.00077 2.05106 R8 1.79307 -0.00174 -0.00001 -0.00018 -0.00019 1.79288 R9 2.26751 -0.01126 0.00164 -0.01782 -0.01618 2.25133 R10 2.62852 -0.00224 -0.00027 -0.01013 -0.01045 2.61807 R11 2.78124 -0.00227 0.00018 -0.00941 -0.00924 2.77200 R12 2.58299 -0.00078 0.00012 0.00175 0.00184 2.58483 R13 1.88668 -0.00011 0.00014 0.00048 0.00063 1.88730 R14 2.26663 -0.00085 -0.00069 0.00875 0.00806 2.27470 R15 2.59136 0.00145 0.00051 0.00532 0.00586 2.59722 R16 2.60205 0.00079 0.00016 0.00735 0.00756 2.60961 R17 2.52261 0.00176 -0.00024 0.00157 0.00136 2.52397 R18 2.02505 -0.00169 0.00021 -0.00464 -0.00443 2.02062 R19 2.81198 0.00065 -0.00037 0.00669 0.00633 2.81831 R20 2.62810 0.00137 -0.00064 -0.00448 -0.00511 2.62299 R21 2.62504 0.00003 -0.00102 0.00831 0.00731 2.63235 R22 2.61929 0.00536 -0.00075 0.01082 0.01007 2.62937 R23 2.03783 -0.00164 0.00044 -0.00485 -0.00441 2.03341 R24 2.63561 -0.00040 -0.00098 -0.00479 -0.00578 2.62982 R25 2.60771 0.00510 0.00280 0.02317 0.02597 2.63368 R26 2.60510 0.00267 -0.00065 0.01466 0.01400 2.61910 R27 2.03415 -0.00012 0.00014 0.00019 0.00034 2.03448 R28 2.62213 -0.00210 0.00053 -0.00472 -0.00420 2.61793 R29 2.03251 0.00018 0.00011 -0.00087 -0.00076 2.03175 R30 2.02236 0.00154 -0.00009 0.00443 0.00434 2.02670 R31 1.87786 0.00030 0.00035 0.00486 0.00522 1.88308 R32 1.87789 0.00023 0.00025 0.00498 0.00522 1.88311 A1 1.95007 0.00050 0.00018 0.00589 0.00607 1.95615 A2 1.95124 -0.00006 0.00069 0.00054 0.00121 1.95245 A3 1.92071 0.00035 -0.00039 -0.01233 -0.01273 1.90798 A4 1.85014 -0.00040 -0.00062 0.00067 0.00003 1.85017 A5 1.93254 0.00005 -0.00018 0.00682 0.00666 1.93920 A6 1.85602 -0.00052 0.00034 -0.00128 -0.00096 1.85506 A7 1.92332 0.00034 0.00029 -0.00078 -0.00050 1.92282 A8 1.92474 -0.00031 0.00052 -0.00140 -0.00089 1.92385 A9 1.92875 0.00037 -0.00053 0.00072 0.00019 1.92894 A10 1.88690 -0.00011 -0.00036 0.00053 0.00017 1.88706 A11 1.90765 -0.00026 0.00003 0.00080 0.00083 1.90848 A12 1.89167 -0.00006 0.00006 0.00017 0.00022 1.89189 A13 1.90696 0.00060 -0.00047 0.00166 0.00120 1.90816 A14 2.08965 -0.00056 0.00048 0.01278 0.01329 2.10294 A15 2.20810 -0.00013 -0.00024 -0.01707 -0.01728 2.19083 A16 1.98543 0.00069 -0.00024 0.00431 0.00399 1.98942 A17 2.23704 0.00181 0.00015 -0.00293 -0.00292 2.23413 A18 2.02812 -0.00076 -0.00028 0.00120 0.00090 2.02902 A19 2.01641 -0.00104 0.00010 0.00283 0.00291 2.01931 A20 2.13841 -0.00107 0.00081 -0.00320 -0.00253 2.13589 A21 2.00049 -0.00138 -0.00018 0.00222 0.00189 2.00238 A22 2.14422 0.00245 -0.00062 0.00131 0.00055 2.14477 A23 2.05229 0.00141 -0.00015 0.00544 0.00496 2.05725 A24 2.11065 -0.00097 -0.00003 -0.00252 -0.00291 2.10774 A25 2.11485 -0.00039 0.00016 0.00155 0.00147 2.11632 A26 2.17127 0.00007 -0.00047 -0.01167 -0.01211 2.15916 A27 2.00045 -0.00088 0.00096 0.01147 0.01233 2.01278 A28 2.11140 0.00082 -0.00049 0.00041 -0.00018 2.11121 A29 2.05487 -0.00077 0.00051 0.00841 0.00890 2.06378 A30 2.11309 -0.00059 -0.00182 -0.03062 -0.03247 2.08062 A31 2.11520 0.00136 0.00133 0.02217 0.02346 2.13866 A32 2.07339 0.00230 -0.00004 0.01992 0.01983 2.09323 A33 2.11794 -0.00138 -0.00054 -0.02293 -0.02352 2.09442 A34 2.09170 -0.00092 0.00068 0.00315 0.00382 2.09553 A35 2.11103 0.00079 -0.00078 -0.00478 -0.00558 2.10545 A36 2.08366 0.00031 0.00016 -0.00355 -0.00344 2.08022 A37 2.08688 -0.00107 0.00062 0.00922 0.00979 2.09667 A38 2.07658 -0.00198 0.00055 0.00080 0.00133 2.07791 A39 2.10930 -0.00039 0.00134 -0.00154 -0.00022 2.10908 A40 2.09672 0.00237 -0.00193 0.00047 -0.00148 2.09525 A41 2.09245 0.00046 0.00029 0.00527 0.00555 2.09800 A42 2.08943 -0.00020 -0.00014 -0.00672 -0.00685 2.08258 A43 2.10092 -0.00025 -0.00017 0.00148 0.00132 2.10224 A44 2.11775 0.00059 -0.00066 -0.00903 -0.00969 2.10805 A45 2.08083 -0.00022 0.00022 0.00761 0.00783 2.08866 A46 2.08461 -0.00038 0.00044 0.00141 0.00185 2.08646 A47 2.07615 0.00109 -0.00011 0.00471 0.00459 2.08074 A48 2.10172 -0.00036 -0.00016 -0.00275 -0.00295 2.09877 A49 2.10528 -0.00074 0.00027 -0.00207 -0.00184 2.10344 A50 2.06171 -0.00130 -0.00329 -0.05774 -0.07383 1.98788 A51 2.05660 -0.00085 -0.00329 -0.05911 -0.07525 1.98135 A52 1.99602 0.00010 -0.00338 -0.04661 -0.07031 1.92572 D1 -3.13538 0.00025 -0.00039 0.00980 0.00940 -3.12598 D2 1.06601 0.00036 -0.00045 0.01052 0.01007 1.07607 D3 -1.02518 0.00039 -0.00051 0.01076 0.01024 -1.01494 D4 -1.06499 0.00004 -0.00060 0.01499 0.01438 -1.05060 D5 3.13640 0.00015 -0.00066 0.01571 0.01505 -3.13174 D6 1.04521 0.00018 -0.00072 0.01594 0.01522 1.06043 D7 0.99344 -0.00042 -0.00000 0.00577 0.00578 0.99922 D8 -1.08836 -0.00031 -0.00006 0.00649 0.00645 -1.08191 D9 3.10364 -0.00027 -0.00012 0.00673 0.00662 3.11026 D10 -1.09395 -0.00024 0.00008 0.01638 0.01646 -1.07749 D11 3.05962 -0.00021 -0.00046 0.01182 0.01135 3.07098 D12 1.05371 0.00061 -0.00043 0.00959 0.00917 1.06289 D13 1.56146 0.00011 -0.00035 0.02378 0.02343 1.58489 D14 -1.46990 -0.00034 -0.00010 -0.02175 -0.02184 -1.49174 D15 -2.59285 0.00043 -0.00013 0.03177 0.03163 -2.56122 D16 0.65897 -0.00002 0.00012 -0.01376 -0.01364 0.64533 D17 -0.53527 0.00004 -0.00047 0.03931 0.03883 -0.49644 D18 2.71654 -0.00041 -0.00022 -0.00623 -0.00644 2.71011 D19 3.09035 -0.00000 -0.00117 0.01649 0.01536 3.10571 D20 0.01301 -0.00018 -0.00037 -0.00564 -0.00600 0.00700 D21 -0.05485 0.00050 -0.00164 0.02080 0.01921 -0.03564 D22 -3.13220 0.00033 -0.00084 -0.00133 -0.00215 -3.13435 D23 -3.11282 0.00027 0.00137 0.00885 0.01017 -3.10265 D24 0.02185 0.00042 -0.00196 0.00220 0.00034 0.02219 D25 0.03267 -0.00028 0.00188 0.00411 0.00601 0.03868 D26 -3.11584 -0.00013 -0.00146 -0.00253 -0.00381 -3.11966 D27 -3.08371 0.00048 -0.00105 -0.00692 -0.00805 -3.09176 D28 0.06928 -0.00063 0.00091 -0.03862 -0.03772 0.03157 D29 -0.00600 0.00066 -0.00185 0.01503 0.01316 0.00716 D30 -3.13619 -0.00045 0.00010 -0.01667 -0.01651 3.13048 D31 -3.09281 0.00004 -0.00014 -0.01347 -0.01370 -3.10651 D32 -0.06172 0.00046 -0.00040 0.03191 0.03152 -0.03021 D33 0.06023 -0.00104 0.00183 -0.04525 -0.04351 0.01671 D34 3.09131 -0.00063 0.00157 0.00013 0.00170 3.09301 D35 3.07814 0.00042 0.00062 0.03590 0.03645 3.11460 D36 -0.05133 -0.00044 0.00047 0.01670 0.01709 -0.03423 D37 0.05075 -0.00017 0.00090 -0.01151 -0.01057 0.04018 D38 -3.07872 -0.00102 0.00075 -0.03071 -0.02993 -3.10865 D39 -0.03422 0.00009 -0.00166 -0.00773 -0.00942 -0.04364 D40 3.11430 -0.00004 0.00163 -0.00085 0.00099 3.11529 D41 3.09452 0.00099 -0.00148 0.01270 0.01107 3.10558 D42 -0.04015 0.00085 0.00180 0.01957 0.02148 -0.01867 D43 2.31376 0.00064 -0.01310 0.00123 -0.01187 2.30189 D44 -0.84652 0.00019 -0.00994 0.01001 0.00003 -0.84649 D45 -0.83499 0.00079 -0.01653 -0.00572 -0.02221 -0.85721 D46 2.28791 0.00033 -0.01338 0.00307 -0.01030 2.27761 D47 3.08312 0.00027 0.00140 0.01022 0.01176 3.09488 D48 -0.11975 0.00090 0.00135 0.02756 0.02898 -0.09077 D49 -0.04007 0.00072 -0.00167 0.00185 0.00014 -0.03993 D50 3.04024 0.00135 -0.00172 0.01920 0.01736 3.05760 D51 -3.08872 -0.00032 -0.00195 -0.01820 -0.02006 -3.10878 D52 0.06124 -0.00013 -0.00132 -0.00399 -0.00524 0.05600 D53 0.03400 -0.00074 0.00122 -0.00915 -0.00797 0.02603 D54 -3.09924 -0.00055 0.00184 0.00506 0.00685 -3.09238 D55 0.01670 -0.00021 0.00093 0.00492 0.00588 0.02258 D56 3.12162 -0.00028 -0.00065 -0.00366 -0.00430 3.11731 D57 -3.06351 -0.00089 0.00099 -0.01201 -0.01103 -3.07454 D58 0.04141 -0.00096 -0.00058 -0.02059 -0.02122 0.02019 D59 0.01213 -0.00025 0.00025 -0.00413 -0.00389 0.00824 D60 3.12443 0.00006 -0.00053 -0.00279 -0.00333 3.12110 D61 -3.09306 -0.00013 0.00177 0.00444 0.00619 -3.08688 D62 0.01924 0.00019 0.00099 0.00577 0.00675 0.02599 D63 0.30058 0.00197 0.01008 0.18831 0.19117 0.49175 D64 2.81761 -0.00138 -0.01238 -0.09709 -0.10226 2.71536 D65 -2.87811 0.00181 0.00852 0.17964 0.18095 -2.69716 D66 -0.36107 -0.00154 -0.01394 -0.10576 -0.11249 -0.47356 D67 -0.01784 0.00020 -0.00069 -0.00340 -0.00410 -0.02194 D68 3.12454 0.00026 -0.00072 -0.00012 -0.00083 3.12371 D69 -3.12994 -0.00012 0.00009 -0.00461 -0.00454 -3.13447 D70 0.01244 -0.00006 0.00006 -0.00133 -0.00126 0.01118 D71 -0.00540 0.00027 -0.00004 0.01013 0.01011 0.00471 D72 3.12782 0.00008 -0.00067 -0.00411 -0.00476 3.12306 D73 3.13541 0.00021 -0.00001 0.00685 0.00684 -3.14094 D74 -0.01456 0.00002 -0.00064 -0.00740 -0.00803 -0.02259 Item Value Threshold Converged? Maximum Force 0.011265 0.000450 NO RMS Force 0.001401 0.000300 NO Maximum Displacement 0.221076 0.001800 NO RMS Displacement 0.057633 0.001200 NO Predicted change in Energy=-1.897183D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 6.860926 -4.999453 2.239319 2 6 0 7.033321 -4.525381 3.677566 3 8 0 6.542293 -6.359104 2.168700 4 8 0 2.847117 -2.207395 -0.164850 5 6 0 3.679651 -2.878824 0.359931 6 7 0 5.015498 -2.516417 0.300180 7 6 0 6.085482 -3.146024 0.874367 8 8 0 7.205724 -2.712253 0.797982 9 7 0 5.775573 -4.295630 1.560885 10 6 0 4.470499 -4.732491 1.674666 11 6 0 3.430631 -4.117588 1.105039 12 1 0 7.758929 -4.781055 1.681175 13 1 0 7.263503 -3.466953 3.696941 14 1 0 7.852440 -5.058191 4.153224 15 1 0 5.222976 -1.673800 -0.194177 16 1 0 4.334247 -5.619999 2.255264 17 6 0 2.034945 -4.630937 1.217998 18 1 0 6.128703 -4.707158 4.249104 19 1 0 7.250718 -6.867501 2.542593 20 6 0 1.764574 -5.966331 0.952982 21 6 0 0.478100 -6.473425 1.107374 22 6 0 -0.542996 -5.616040 1.506025 23 6 0 -0.277990 -4.275039 1.734913 24 6 0 1.005563 -3.772382 1.596999 25 1 0 2.554080 -6.598844 0.586292 26 1 0 -1.543711 -5.999651 1.608410 27 1 0 -1.076592 -3.616932 2.026614 28 1 0 1.202789 -2.730657 1.758649 29 7 0 0.195709 -7.806509 0.814970 30 1 0 0.973076 -8.418871 0.931980 31 1 0 -0.599777 -8.160163 1.299886 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.524146 0.000000 3 O 1.398272 2.424938 0.000000 4 O 5.448511 6.136899 6.027974 0.000000 5 C 4.260243 4.996494 4.855792 1.191354 0.000000 6 N 3.651209 4.417497 4.537479 2.239113 1.385423 7 C 2.428910 3.264805 3.493975 3.528173 2.474685 8 O 2.725366 3.407222 3.952029 4.492147 3.557082 9 N 1.460695 2.472864 2.283687 3.989328 2.800449 10 C 2.470677 3.259227 2.679976 3.520695 2.406252 11 C 3.719032 4.445624 3.979725 2.366842 1.466879 12 H 1.079644 2.139499 2.051371 5.844436 4.690914 13 H 2.152972 1.083342 3.349658 6.000366 4.932092 14 H 2.156289 1.086781 2.710571 7.199032 6.045732 15 H 4.434495 5.138021 5.410717 2.435219 2.034938 16 H 2.601814 3.241316 2.330072 4.440087 3.396295 17 C 4.946614 5.571748 4.920019 2.906105 2.551712 18 H 2.158894 1.085372 2.688506 6.041574 4.946345 19 H 1.932231 2.611696 0.948751 6.959780 5.781529 20 C 5.344373 6.104047 4.945588 4.068298 3.681295 21 C 6.647883 7.305592 6.157428 5.042797 4.871319 22 C 7.465651 7.956488 7.154900 5.089552 5.161068 23 C 7.193283 7.569137 7.144772 4.201255 4.416210 24 C 6.016939 6.421030 6.137862 2.990755 3.078884 25 H 4.882568 5.823987 4.297364 4.464853 3.893160 26 H 8.487424 8.945410 8.113359 6.066714 6.211423 27 H 8.059827 8.325960 8.098587 4.710074 5.093573 28 H 6.114981 6.395185 6.468700 2.584079 2.848370 29 N 7.371123 8.106368 6.648812 6.272168 6.052024 30 H 6.933133 7.708702 6.065336 6.580083 6.192327 31 H 8.156881 8.782323 7.416725 7.032921 6.862183 6 7 8 9 10 6 N 0.000000 7 C 1.367831 0.000000 8 O 2.254606 1.203717 0.000000 9 N 2.309261 1.374389 2.265929 0.000000 10 C 2.664061 2.401151 3.511609 1.380946 0.000000 11 C 2.392353 2.836439 4.039874 2.395464 1.335630 12 H 3.816038 2.474811 2.316464 2.045436 3.288795 13 H 4.182707 3.075330 2.996143 2.731918 3.673154 14 H 5.418007 4.186816 4.144794 3.408093 4.205574 15 H 0.998719 2.013242 2.448276 3.203060 3.662565 16 H 3.730774 3.330803 4.338667 2.076905 1.069265 17 C 3.767928 4.327805 5.531249 3.771246 2.480077 18 H 4.651083 3.718583 4.129148 2.742367 3.062355 19 H 5.381130 4.241479 4.506859 3.123192 3.611258 20 C 4.785036 5.160481 6.341859 4.387357 3.060265 21 C 6.074328 6.524463 7.713823 5.745579 4.392256 22 C 6.477544 7.101879 8.305177 6.455292 5.093547 23 C 5.759534 6.519892 7.702345 6.056099 4.770853 24 C 4.397587 5.169149 6.340686 4.798759 3.596334 25 H 4.775631 4.947298 6.065328 4.078314 2.887991 26 H 7.541062 8.178423 9.381706 7.515176 6.146610 27 H 6.426918 7.269439 8.421683 6.901427 5.669088 28 H 4.087761 4.979476 6.079347 4.837210 3.833057 29 N 7.174988 7.510864 8.665567 6.634572 5.335025 30 H 7.181874 7.344585 8.451589 6.360866 5.135460 31 H 8.023877 8.367518 9.531919 7.459747 6.131647 11 12 13 14 15 11 C 0.000000 12 H 4.416593 0.000000 13 H 4.672494 2.456751 0.000000 14 H 5.452391 2.489292 1.757009 0.000000 15 H 3.297357 4.427531 4.745519 6.104758 0.000000 16 H 2.096850 3.572373 3.910829 4.036776 4.728856 17 C 1.491383 5.744655 5.902359 6.530034 4.571918 18 H 4.184774 3.042591 1.769397 1.761728 5.455671 19 H 4.921550 2.313780 3.591158 2.495958 6.210972 20 C 2.493335 6.153653 6.634337 6.937462 5.630484 21 C 3.777222 7.496922 7.860435 8.103146 6.873448 22 C 4.265660 8.345648 8.388094 8.820555 7.188767 23 C 3.765023 8.053013 7.834327 8.518535 6.383452 24 C 2.498429 6.828796 6.607939 7.420735 5.039735 25 H 2.682176 5.620817 6.454731 6.570330 5.655811 26 H 5.342249 9.382398 9.399125 9.780086 8.231061 27 H 4.627636 8.918574 8.507037 9.291249 6.956453 28 H 2.704453 6.869724 6.405574 7.441053 4.592645 29 N 4.914977 8.191824 8.780161 8.793334 7.993867 30 H 4.956870 7.735813 8.469710 8.306397 8.051451 31 H 5.711792 9.023953 9.465901 9.444773 8.843618 16 17 18 19 20 16 H 0.000000 17 C 2.709420 0.000000 18 H 2.833505 5.094337 0.000000 19 H 3.185062 5.827612 2.972908 0.000000 20 C 2.901570 1.388025 5.612091 5.782452 0.000000 21 C 4.112889 2.414698 6.702200 6.934226 1.391400 22 C 4.934458 2.774737 7.270634 7.961319 2.398632 23 C 4.832434 2.396567 6.895912 8.003415 2.764770 24 C 3.863566 1.392977 5.844145 7.033909 2.409205 25 H 2.629183 2.131012 5.456427 5.094870 1.076036 26 H 5.925619 3.851309 8.216432 8.886386 3.372751 27 H 5.774231 3.371014 7.618684 8.954135 3.839868 28 H 4.289634 2.143794 5.862897 7.369226 3.381463 29 N 4.897221 3.691813 7.523276 7.323904 2.422115 30 H 4.569709 3.944340 7.166632 6.664053 2.577181 31 H 5.631144 4.404987 8.117486 8.052674 3.243978 21 22 23 24 25 21 C 0.000000 22 C 1.391643 0.000000 23 C 2.407983 1.385966 0.000000 24 C 2.795279 2.409436 1.385349 0.000000 25 H 2.144049 3.376935 3.839274 3.377621 0.000000 26 H 2.136170 1.076602 2.142975 3.385212 4.265636 27 H 3.379590 2.133582 1.075156 2.131691 4.914073 28 H 3.867512 3.381866 2.139716 1.072483 4.261840 29 N 1.393685 2.412757 3.679941 4.188271 2.659448 30 H 2.015074 3.237880 4.402410 4.693950 2.435482 31 H 2.010961 2.553093 3.922625 4.681668 3.590786 26 27 28 29 30 26 H 0.000000 27 H 2.463827 0.000000 28 H 4.272254 2.460257 0.000000 29 N 2.630564 4.543059 5.260134 0.000000 30 H 3.555897 5.334603 5.752559 0.996484 0.000000 31 H 2.377817 4.625629 5.739272 0.996500 1.635895 31 31 H 0.000000 Stoichiometry C12H13N3O3 Framework group C1[X(C12H13N3O3)] Deg. of freedom 87 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 -3.057132 1.419427 0.077102 2 6 0 -3.471431 1.584995 1.534484 3 8 0 -2.390835 2.547552 -0.411312 4 8 0 0.285508 -2.853692 -0.426382 5 6 0 -0.386071 -1.874339 -0.330595 6 7 0 -1.759752 -1.945026 -0.496130 7 6 0 -2.674851 -0.934742 -0.382633 8 8 0 -3.858318 -1.120855 -0.499686 9 7 0 -2.137489 0.298981 -0.103142 10 6 0 -0.778732 0.463849 0.080191 11 6 0 0.110835 -0.525193 -0.039698 12 1 0 -3.928923 1.194454 -0.518717 13 1 0 -3.969841 0.689329 1.885197 14 1 0 -4.161898 2.418020 1.636553 15 1 0 -2.135468 -2.849978 -0.689357 16 1 0 -0.467337 1.457283 0.324013 17 6 0 1.576698 -0.310774 0.132045 18 1 0 -2.603972 1.780860 2.156726 19 1 0 -2.972350 3.296283 -0.374276 20 6 0 2.207193 0.730495 -0.534924 21 6 0 3.562801 0.978032 -0.342445 22 6 0 4.286955 0.149108 0.509115 23 6 0 3.663305 -0.912273 1.145851 24 6 0 2.310226 -1.150065 0.967456 25 1 0 1.644456 1.321502 -1.236273 26 1 0 5.340169 0.325074 0.646408 27 1 0 4.234657 -1.557144 1.789014 28 1 0 1.835471 -1.982614 1.448798 29 7 0 4.206638 2.004141 -1.031598 30 1 0 3.608232 2.761394 -1.279506 31 1 0 5.021408 2.343696 -0.569144 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7306877 0.2525729 0.2053580 Standard basis: 6-31G(d) (6D, 7F) There are 296 symmetry adapted cartesian basis functions of A symmetry. There are 296 symmetry adapted basis functions of A symmetry. 296 basis functions, 556 primitive gaussians, 296 cartesian basis functions 65 alpha electrons 65 beta electrons nuclear repulsion energy 1296.9514381109 Hartrees. NAtoms= 31 NActive= 31 NUniq= 31 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= 296 RedAO= T EigKep= 4.02D-04 NBF= 296 NBsUse= 296 1.00D-06 EigRej= -1.00D+00 NBFU= 296 Initial guess from the checkpoint file: "gau.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999986 -0.001720 0.002710 -0.004314 Ang= -0.62 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -849.967155975 A.U. after 13 cycles NFock= 13 Conv=0.82D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003484401 0.000909208 0.001748125 2 6 -0.001966133 -0.001243790 -0.000781723 3 8 0.001567951 0.000554354 0.000661833 4 8 -0.000724466 0.006039293 -0.003903192 5 6 0.001277742 -0.004311733 0.000903036 6 7 0.002091805 -0.000794518 0.000875906 7 6 0.008268795 0.002826000 0.001105302 8 8 -0.008704806 -0.002856714 -0.000357994 9 7 -0.001525912 0.000315947 0.000129799 10 6 -0.001473390 0.002516044 -0.002895342 11 6 -0.003551143 -0.001532139 0.001668354 12 1 -0.001842044 -0.001153335 -0.000885268 13 1 -0.000082420 -0.000283448 -0.000081545 14 1 -0.000221382 0.000128893 -0.000302181 15 1 0.000777750 -0.000475325 0.000234162 16 1 0.002183302 -0.000679528 -0.000308213 17 6 0.002450599 0.003883782 0.000021043 18 1 0.000457479 0.000276519 0.000080329 19 1 -0.001202168 0.000768532 -0.000552513 20 6 0.000018090 0.002202914 0.000806231 21 6 -0.002343735 0.003251284 0.001506635 22 6 0.001098525 0.001828450 -0.000481404 23 6 0.003913762 -0.001862221 -0.000750088 24 6 -0.003068456 -0.002919411 0.000466486 25 1 -0.000581877 -0.001764202 0.001293347 26 1 -0.000083571 0.000628919 0.000298372 27 1 -0.000514011 -0.000286379 0.000096870 28 1 -0.000297535 -0.000827741 0.000770106 29 7 0.000965674 -0.002954539 -0.000624380 30 1 0.000686280 -0.001179684 -0.000487842 31 1 -0.001059105 -0.001005434 -0.000254251 ------------------------------------------------------------------- Cartesian Forces: Max 0.008704806 RMS 0.002141529 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009107877 RMS 0.001802576 Search for a local minimum. Step number 50 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 48 49 50 DE= -4.14D-04 DEPred=-1.90D-03 R= 2.18D-01 Trust test= 2.18D-01 RLast= 3.64D-01 DXMaxT set to 1.26D-01 ITU= 0 1 -1 1 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 -1 1 1 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00116 0.00276 0.00511 0.00601 0.01280 Eigenvalues --- 0.01330 0.01364 0.01454 0.01597 0.01618 Eigenvalues --- 0.01808 0.01896 0.01940 0.02025 0.02146 Eigenvalues --- 0.02263 0.02287 0.02359 0.02387 0.02494 Eigenvalues --- 0.02651 0.02997 0.03252 0.04793 0.05234 Eigenvalues --- 0.05553 0.05641 0.06430 0.07907 0.12755 Eigenvalues --- 0.14367 0.15203 0.15828 0.15897 0.15980 Eigenvalues --- 0.15987 0.16021 0.16044 0.16075 0.16209 Eigenvalues --- 0.16357 0.18035 0.18738 0.20192 0.21091 Eigenvalues --- 0.22534 0.23591 0.23865 0.24083 0.24539 Eigenvalues --- 0.24818 0.25003 0.25929 0.26110 0.29125 Eigenvalues --- 0.30347 0.30985 0.32964 0.33385 0.33689 Eigenvalues --- 0.33762 0.33795 0.35097 0.37163 0.37510 Eigenvalues --- 0.38196 0.38315 0.38879 0.39230 0.39700 Eigenvalues --- 0.40169 0.41380 0.43027 0.43256 0.45849 Eigenvalues --- 0.47736 0.48469 0.48788 0.50888 0.53017 Eigenvalues --- 0.53689 0.55926 0.58427 0.62444 0.64818 Eigenvalues --- 0.88897 1.90485 RFO step: Lambda=-1.02038828D-03 EMin= 1.15849864D-03 Quartic linear search produced a step of -0.36448. Iteration 1 RMS(Cart)= 0.03743625 RMS(Int)= 0.00098170 Iteration 2 RMS(Cart)= 0.00105487 RMS(Int)= 0.00084299 Iteration 3 RMS(Cart)= 0.00000084 RMS(Int)= 0.00084299 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88022 -0.00158 -0.00342 -0.00584 -0.00926 2.87096 R2 2.64235 -0.00138 -0.00266 -0.00375 -0.00641 2.63594 R3 2.76031 0.00011 0.00091 -0.00247 -0.00157 2.75875 R4 2.04023 -0.00131 -0.00105 -0.00473 -0.00578 2.03446 R5 2.04722 -0.00030 0.00010 -0.00037 -0.00027 2.04695 R6 2.05372 -0.00036 0.00007 -0.00098 -0.00091 2.05281 R7 2.05106 -0.00039 -0.00028 -0.00053 -0.00081 2.05025 R8 1.79288 -0.00153 0.00007 -0.00503 -0.00496 1.78792 R9 2.25133 0.00563 0.00590 -0.00218 0.00372 2.25506 R10 2.61807 0.00221 0.00381 0.00073 0.00449 2.62256 R11 2.77200 0.00431 0.00337 0.00806 0.01142 2.78342 R12 2.58483 -0.00221 -0.00067 -0.00616 -0.00686 2.57796 R13 1.88730 -0.00036 -0.00023 -0.00130 -0.00153 1.88577 R14 2.27470 -0.00911 -0.00294 -0.00839 -0.01133 2.26336 R15 2.59722 -0.00280 -0.00214 -0.00855 -0.01068 2.58654 R16 2.60961 -0.00167 -0.00275 -0.00406 -0.00677 2.60284 R17 2.52397 -0.00061 -0.00050 -0.00351 -0.00397 2.52000 R18 2.02062 0.00012 0.00162 -0.00070 0.00092 2.02154 R19 2.81831 -0.00056 -0.00231 0.00785 0.00554 2.82385 R20 2.62299 0.00109 0.00186 0.00195 0.00380 2.62679 R21 2.63235 -0.00121 -0.00266 -0.00016 -0.00280 2.62954 R22 2.62937 0.00042 -0.00367 -0.00603 -0.00973 2.61964 R23 2.03341 0.00017 0.00161 -0.00465 -0.00305 2.03037 R24 2.62982 -0.00158 0.00211 -0.00583 -0.00374 2.62608 R25 2.63368 0.00508 -0.00947 0.01504 0.00558 2.63926 R26 2.61910 -0.00221 -0.00510 -0.00159 -0.00668 2.61241 R27 2.03448 -0.00012 -0.00012 -0.00188 -0.00201 2.03248 R28 2.61793 -0.00238 0.00153 -0.01138 -0.00982 2.60811 R29 2.03175 0.00023 0.00028 -0.00067 -0.00039 2.03136 R30 2.02670 -0.00074 -0.00158 0.00032 -0.00127 2.02543 R31 1.88308 0.00120 -0.00190 0.00270 0.00080 1.88388 R32 1.88311 0.00108 -0.00190 0.00388 0.00198 1.88509 A1 1.95615 -0.00048 -0.00221 -0.00315 -0.00540 1.95074 A2 1.95245 -0.00047 -0.00044 -0.00654 -0.00700 1.94545 A3 1.90798 0.00159 0.00464 0.01619 0.02085 1.92883 A4 1.85017 0.00034 -0.00001 -0.00182 -0.00189 1.84828 A5 1.93920 -0.00054 -0.00243 -0.00098 -0.00343 1.93577 A6 1.85506 -0.00051 0.00035 -0.00454 -0.00416 1.85090 A7 1.92282 -0.00019 0.00018 -0.00144 -0.00126 1.92156 A8 1.92385 -0.00030 0.00032 -0.00599 -0.00566 1.91819 A9 1.92894 0.00062 -0.00007 0.00526 0.00520 1.93414 A10 1.88706 0.00012 -0.00006 0.00209 0.00203 1.88909 A11 1.90848 -0.00018 -0.00030 -0.00044 -0.00074 1.90774 A12 1.89189 -0.00008 -0.00008 0.00049 0.00041 1.89231 A13 1.90816 0.00011 -0.00044 0.00463 0.00419 1.91235 A14 2.10294 -0.00442 -0.00485 -0.01903 -0.02385 2.07910 A15 2.19083 0.00579 0.00630 0.01361 0.01992 2.21075 A16 1.98942 -0.00137 -0.00145 0.00542 0.00382 1.99324 A17 2.23413 0.00194 0.00106 -0.00053 0.00023 2.23436 A18 2.02902 -0.00016 -0.00033 0.00296 0.00252 2.03154 A19 2.01931 -0.00178 -0.00106 -0.00347 -0.00464 2.01468 A20 2.13589 -0.00062 0.00092 -0.00676 -0.00574 2.13015 A21 2.00238 -0.00084 -0.00069 -0.00248 -0.00321 1.99917 A22 2.14477 0.00146 -0.00020 0.00907 0.00896 2.15373 A23 2.05725 -0.00021 -0.00181 -0.00074 -0.00273 2.05451 A24 2.10774 -0.00020 0.00106 -0.00350 -0.00265 2.10509 A25 2.11632 0.00042 -0.00054 0.00253 0.00177 2.11809 A26 2.15916 0.00311 0.00441 0.00933 0.01375 2.17291 A27 2.01278 -0.00370 -0.00450 -0.02599 -0.03050 1.98229 A28 2.11121 0.00059 0.00007 0.01670 0.01675 2.12796 A29 2.06378 -0.00325 -0.00325 -0.01438 -0.01767 2.04611 A30 2.08062 0.00858 0.01184 0.00681 0.01866 2.09928 A31 2.13866 -0.00532 -0.00855 0.00765 -0.00089 2.13777 A32 2.09323 -0.00292 -0.00723 0.02300 0.01576 2.10899 A33 2.09442 0.00552 0.00857 -0.00762 0.00095 2.09537 A34 2.09553 -0.00260 -0.00139 -0.01546 -0.01695 2.07857 A35 2.10545 0.00213 0.00203 0.01191 0.01384 2.11929 A36 2.08022 0.00063 0.00125 0.01071 0.01203 2.09225 A37 2.09667 -0.00275 -0.00357 -0.02219 -0.02570 2.07097 A38 2.07791 -0.00155 -0.00048 -0.00220 -0.00280 2.07510 A39 2.10908 -0.00162 0.00008 -0.01368 -0.01354 2.09554 A40 2.09525 0.00317 0.00054 0.01553 0.01613 2.11138 A41 2.09800 -0.00040 -0.00202 -0.00441 -0.00654 2.09147 A42 2.08258 0.00089 0.00250 0.00229 0.00481 2.08739 A43 2.10224 -0.00049 -0.00048 0.00241 0.00195 2.10420 A44 2.10805 0.00208 0.00353 0.00451 0.00799 2.11604 A45 2.08866 -0.00160 -0.00286 -0.00039 -0.00323 2.08543 A46 2.08646 -0.00048 -0.00067 -0.00409 -0.00475 2.08171 A47 2.08074 0.00037 -0.00167 0.00684 0.00506 2.08581 A48 2.09877 0.00015 0.00108 -0.00268 -0.00167 2.09710 A49 2.10344 -0.00052 0.00067 -0.00377 -0.00316 2.10028 A50 1.98788 0.00091 0.02691 -0.02985 0.00147 1.98935 A51 1.98135 0.00131 0.02743 -0.03128 0.00058 1.98193 A52 1.92572 -0.00053 0.02563 -0.02740 0.00517 1.93089 D1 -3.12598 0.00004 -0.00343 -0.00314 -0.00657 -3.13255 D2 1.07607 0.00020 -0.00367 -0.00108 -0.00475 1.07132 D3 -1.01494 0.00009 -0.00373 -0.00120 -0.00493 -1.01987 D4 -1.05060 -0.00017 -0.00524 -0.01210 -0.01732 -1.06793 D5 -3.13174 -0.00002 -0.00548 -0.01004 -0.01550 3.13594 D6 1.06043 -0.00012 -0.00555 -0.01016 -0.01568 1.04475 D7 0.99922 -0.00008 -0.00211 -0.01138 -0.01351 0.98572 D8 -1.08191 0.00007 -0.00235 -0.00932 -0.01169 -1.09360 D9 3.11026 -0.00003 -0.00241 -0.00944 -0.01186 3.09840 D10 -1.07749 -0.00062 -0.00600 -0.02300 -0.02898 -1.10647 D11 3.07098 0.00003 -0.00414 -0.01185 -0.01598 3.05499 D12 1.06289 0.00071 -0.00334 -0.00498 -0.00834 1.05455 D13 1.58489 0.00077 -0.00854 -0.02498 -0.03348 1.55141 D14 -1.49174 0.00059 0.00796 0.00456 0.01247 -1.47927 D15 -2.56122 0.00012 -0.01153 -0.03395 -0.04543 -2.60665 D16 0.64533 -0.00006 0.00497 -0.00441 0.00052 0.64585 D17 -0.49644 -0.00058 -0.01415 -0.03815 -0.05226 -0.54870 D18 2.71011 -0.00075 0.00235 -0.00861 -0.00631 2.70380 D19 3.10571 -0.00011 -0.00560 -0.01491 -0.02068 3.08503 D20 0.00700 -0.00015 0.00219 0.01608 0.01814 0.02514 D21 -0.03564 0.00011 -0.00700 -0.02857 -0.03549 -0.07113 D22 -3.13435 0.00008 0.00078 0.00243 0.00333 -3.13102 D23 -3.10265 -0.00050 -0.00371 -0.01633 -0.02013 -3.12279 D24 0.02219 0.00020 -0.00012 -0.01095 -0.01126 0.01094 D25 0.03868 -0.00074 -0.00219 -0.00188 -0.00402 0.03467 D26 -3.11966 -0.00004 0.00139 0.00350 0.00486 -3.11479 D27 -3.09176 -0.00028 0.00293 0.04410 0.04692 -3.04484 D28 0.03157 0.00035 0.01375 0.03419 0.04787 0.07944 D29 0.00716 -0.00021 -0.00480 0.01339 0.00857 0.01573 D30 3.13048 0.00042 0.00602 0.00348 0.00952 3.14000 D31 -3.10651 -0.00042 0.00499 0.02002 0.02491 -3.08160 D32 -0.03021 -0.00027 -0.01149 -0.00992 -0.02158 -0.05179 D33 0.01671 0.00018 0.01586 0.00986 0.02569 0.04241 D34 3.09301 0.00033 -0.00062 -0.02007 -0.02079 3.07222 D35 3.11460 0.00001 -0.01329 -0.04821 -0.06154 3.05305 D36 -0.03423 -0.00019 -0.00623 -0.04070 -0.04713 -0.08136 D37 0.04018 -0.00015 0.00385 -0.01752 -0.01372 0.02646 D38 -3.10865 -0.00035 0.01091 -0.01001 0.00069 -3.10796 D39 -0.04364 0.00071 0.00343 0.02338 0.02675 -0.01689 D40 3.11529 -0.00015 -0.00036 0.01783 0.01747 3.13276 D41 3.10558 0.00094 -0.00403 0.01563 0.01138 3.11696 D42 -0.01867 0.00008 -0.00783 0.01008 0.00209 -0.01658 D43 2.30189 0.00013 0.00433 0.01733 0.02171 2.32359 D44 -0.84649 -0.00083 -0.00001 0.00393 0.00383 -0.84266 D45 -0.85721 0.00089 0.00810 0.02273 0.03091 -0.82629 D46 2.27761 -0.00007 0.00376 0.00934 0.01304 2.29064 D47 3.09488 -0.00007 -0.00428 0.02006 0.01571 3.11059 D48 -0.09077 0.00019 -0.01056 0.03073 0.02017 -0.07060 D49 -0.03993 0.00086 -0.00005 0.03343 0.03335 -0.00658 D50 3.05760 0.00112 -0.00633 0.04410 0.03781 3.09541 D51 -3.10878 0.00026 0.00731 -0.00151 0.00570 -3.10308 D52 0.05600 0.00002 0.00191 -0.02091 -0.01911 0.03689 D53 0.02603 -0.00070 0.00291 -0.01477 -0.01174 0.01429 D54 -3.09238 -0.00094 -0.00250 -0.03417 -0.03655 -3.12893 D55 0.02258 -0.00034 -0.00214 -0.02352 -0.02577 -0.00319 D56 3.11731 -0.00040 0.00157 -0.03181 -0.03029 3.08702 D57 -3.07454 -0.00069 0.00402 -0.03513 -0.03111 -3.10565 D58 0.02019 -0.00075 0.00773 -0.04342 -0.03563 -0.01544 D59 0.00824 -0.00030 0.00142 -0.00440 -0.00304 0.00520 D60 3.12110 0.00007 0.00121 0.00701 0.00820 3.12930 D61 -3.08688 -0.00011 -0.00225 0.00462 0.00235 -3.08453 D62 0.02599 0.00026 -0.00246 0.01603 0.01358 0.03957 D63 0.49175 -0.00049 -0.06968 0.01345 -0.05377 0.43799 D64 2.71536 0.00074 0.03727 -0.07946 -0.04463 2.67073 D65 -2.69716 -0.00068 -0.06595 0.00460 -0.05891 -2.75607 D66 -0.47356 0.00054 0.04100 -0.08831 -0.04977 -0.52333 D67 -0.02194 0.00046 0.00150 0.02309 0.02459 0.00265 D68 3.12371 0.00042 0.00030 0.01637 0.01668 3.14039 D69 -3.13447 0.00007 0.00165 0.01156 0.01320 -3.12128 D70 0.01118 0.00002 0.00046 0.00483 0.00529 0.01647 D71 0.00471 0.00000 -0.00368 -0.01357 -0.01722 -0.01251 D72 3.12306 0.00025 0.00174 0.00590 0.00765 3.13071 D73 -3.14094 0.00005 -0.00249 -0.00685 -0.00933 3.13292 D74 -0.02259 0.00030 0.00293 0.01262 0.01555 -0.00704 Item Value Threshold Converged? Maximum Force 0.009108 0.000450 NO RMS Force 0.001803 0.000300 NO Maximum Displacement 0.143729 0.001800 NO RMS Displacement 0.037578 0.001200 NO Predicted change in Energy=-8.381435D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 6.856795 -5.000841 2.238033 2 6 0 6.982851 -4.502585 3.667703 3 8 0 6.535628 -6.357371 2.189384 4 8 0 2.891754 -2.166570 -0.172903 5 6 0 3.700063 -2.867875 0.355139 6 7 0 5.042391 -2.522499 0.285458 7 6 0 6.103284 -3.151885 0.868057 8 8 0 7.213414 -2.705153 0.817347 9 7 0 5.786651 -4.310655 1.524139 10 6 0 4.483179 -4.744249 1.624560 11 6 0 3.435488 -4.118450 1.086956 12 1 0 7.759809 -4.799762 1.687422 13 1 0 7.223268 -3.446423 3.673943 14 1 0 7.780989 -5.035924 4.176207 15 1 0 5.258126 -1.675166 -0.195484 16 1 0 4.374461 -5.645581 2.190378 17 6 0 2.039395 -4.635712 1.214789 18 1 0 6.059973 -4.663608 4.214942 19 1 0 7.237291 -6.863112 2.572856 20 6 0 1.749324 -5.972389 0.967100 21 6 0 0.465450 -6.473236 1.117153 22 6 0 -0.546665 -5.614210 1.528077 23 6 0 -0.262231 -4.283701 1.772927 24 6 0 1.014355 -3.783704 1.614334 25 1 0 2.522012 -6.631790 0.617054 26 1 0 -1.549172 -5.988189 1.637191 27 1 0 -1.049595 -3.623883 2.089489 28 1 0 1.216642 -2.747411 1.798613 29 7 0 0.192266 -7.805204 0.798051 30 1 0 0.985257 -8.406566 0.855922 31 1 0 -0.576451 -8.187297 1.306162 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.519244 0.000000 3 O 1.394879 2.413641 0.000000 4 O 5.437578 6.078182 6.034984 0.000000 5 C 4.249681 4.941867 4.856075 1.193324 0.000000 6 N 3.639614 4.373294 4.534416 2.227560 1.387799 7 C 2.421415 3.230487 3.493990 3.516869 2.473705 8 O 2.723180 3.377640 3.959871 4.466253 3.547359 9 N 1.459866 2.462234 2.278719 3.982146 2.793211 10 C 2.465003 3.237466 2.670905 3.522490 2.396973 11 C 3.716037 4.403589 3.979822 2.385944 1.472920 12 H 1.076588 2.147904 2.043706 5.838876 4.689212 13 H 2.147640 1.083198 3.339219 5.932813 4.874644 14 H 2.147529 1.086302 2.691581 7.145108 5.996245 15 H 4.420165 5.088535 5.407647 2.416962 2.037966 16 H 2.565139 3.208212 2.275365 4.459489 3.396846 17 C 4.938389 5.520169 4.912235 2.957849 2.573337 18 H 2.157966 1.084943 2.682902 5.960369 4.867433 19 H 1.930010 2.614482 0.946127 6.962787 5.778596 20 C 5.352143 6.069875 4.954885 4.133886 3.717242 21 C 6.653842 7.270852 6.165238 5.108676 4.903266 22 C 7.462672 7.906157 7.151817 5.157740 5.191612 23 C 7.170156 7.491949 7.119300 4.268035 4.440097 24 C 6.000376 6.352641 6.118733 3.055154 3.104406 25 H 4.906924 5.808532 4.319333 4.549608 3.952652 26 H 8.485054 8.895247 8.112041 6.132131 6.239750 27 H 8.026772 8.233046 8.063345 4.772463 5.112608 28 H 6.089529 6.310570 6.440196 2.651462 2.874979 29 N 7.372512 8.078009 6.653590 6.326466 6.072728 30 H 6.927059 7.688843 6.064976 6.605358 6.188542 31 H 8.140947 8.734816 7.396646 7.103888 6.891245 6 7 8 9 10 6 N 0.000000 7 C 1.364200 0.000000 8 O 2.242679 1.197719 0.000000 9 N 2.299077 1.368740 2.261161 0.000000 10 C 2.653693 2.394297 3.501955 1.377362 0.000000 11 C 2.402415 2.845927 4.042626 2.399175 1.333529 12 H 3.812583 2.476072 2.333016 2.039422 3.277703 13 H 4.134210 3.035476 2.951223 2.726247 3.659564 14 H 5.380999 4.160307 4.127539 3.396595 4.179895 15 H 0.997908 2.006517 2.431019 3.190963 3.651353 16 H 3.718668 3.309967 4.311727 2.054308 1.069752 17 C 3.787785 4.340180 5.536741 3.774028 2.480277 18 H 4.589190 3.672713 4.087741 2.727581 3.033621 19 H 5.375007 4.238575 4.513426 3.117563 3.601941 20 C 4.817745 5.188643 6.368166 4.401325 3.068313 21 C 6.103150 6.548175 7.734557 5.758262 4.403295 22 C 6.506945 7.121832 8.317848 6.466078 5.105436 23 C 5.783893 6.528367 7.700015 6.054056 4.770014 24 C 4.425113 5.182019 6.342460 4.802147 3.599373 25 H 4.832032 4.999824 6.121099 4.107108 2.902422 26 H 7.568811 8.197333 9.393263 7.526035 6.159287 27 H 6.448245 7.271750 8.410691 6.893876 5.664183 28 H 4.120265 4.990872 6.076673 4.837773 3.832482 29 N 7.189815 7.523191 8.677984 6.635979 5.335213 30 H 7.169938 7.335258 8.443787 6.346368 5.122385 31 H 8.043827 8.376525 9.538074 7.454189 6.128280 11 12 13 14 15 11 C 0.000000 12 H 4.418654 0.000000 13 H 4.635882 2.462858 0.000000 14 H 5.410047 2.500054 1.757793 0.000000 15 H 3.307008 4.423444 4.687387 6.063927 0.000000 16 H 2.105075 3.525473 3.892681 3.989941 4.715655 17 C 1.494315 5.742250 5.859556 6.472717 4.594990 18 H 4.119395 3.048990 1.768467 1.761254 5.387541 19 H 4.918818 2.305306 3.589757 2.490975 6.204481 20 C 2.508905 6.166024 6.608447 6.896108 5.668282 21 C 3.790390 7.505559 7.833702 8.058584 6.907550 22 C 4.276614 8.347828 8.347210 8.757672 7.223734 23 C 3.764437 8.039077 7.768372 8.428225 6.415095 24 C 2.500413 6.821940 6.550294 7.342927 5.072570 25 H 2.715165 5.651242 6.449259 6.547609 5.719673 26 H 5.352151 9.384670 9.357599 9.716240 8.264392 27 H 4.622297 8.896626 8.425096 9.182998 6.986125 28 H 2.703605 6.858392 6.331275 7.347169 4.632465 29 N 4.918750 8.190932 8.758123 8.756115 8.014201 30 H 4.944183 7.719779 8.453227 8.280548 8.042053 31 H 5.718323 9.006331 9.429629 9.381636 8.871589 16 17 18 19 20 16 H 0.000000 17 C 2.724728 0.000000 18 H 2.811420 5.016647 0.000000 19 H 3.134400 5.815822 2.986694 0.000000 20 C 2.914542 1.390035 5.553654 5.787021 0.000000 21 C 4.137293 2.421432 6.646032 6.937500 1.386253 22 C 4.965593 2.782681 7.195176 7.952439 2.390513 23 C 4.850557 2.394350 6.788080 7.970952 2.747250 24 C 3.884421 1.391495 5.744184 7.009026 2.397797 25 H 2.622884 2.138816 5.416244 5.110041 1.074424 26 H 5.959264 3.858164 8.142384 8.879352 3.365910 27 H 5.789458 3.366118 7.492966 8.910596 3.822196 28 H 4.304032 2.140900 5.741804 7.333939 3.372780 29 N 4.908493 3.692050 7.481627 7.325970 2.410854 30 H 4.570614 3.931836 7.144613 6.664686 2.553698 31 H 5.635041 4.411888 8.057264 8.025742 3.229552 21 22 23 24 25 21 C 0.000000 22 C 1.389662 0.000000 23 C 2.398671 1.382429 0.000000 24 C 2.789636 2.407276 1.380153 0.000000 25 H 2.122425 3.358900 3.821201 3.373305 0.000000 26 H 2.136448 1.075540 2.140075 3.381116 4.246109 27 H 3.370402 2.128268 1.074948 2.123960 4.896115 28 H 3.861405 3.376533 2.132583 1.071812 4.264794 29 N 1.396636 2.424749 3.682110 4.185045 2.614838 30 H 2.018961 3.255124 4.403992 4.684750 2.359768 31 H 2.014767 2.582810 3.943940 4.692255 3.534819 26 27 28 29 30 26 H 0.000000 27 H 2.458474 0.000000 28 H 4.263616 2.447170 0.000000 29 N 2.652981 4.549008 5.256589 0.000000 30 H 3.589187 5.341944 5.741797 0.996905 0.000000 31 H 2.427312 4.654268 5.748917 0.997546 1.640039 31 31 H 0.000000 Stoichiometry C12H13N3O3 Framework group C1[X(C12H13N3O3)] Deg. of freedom 87 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 -3.038204 1.441774 0.084533 2 6 0 -3.409185 1.575263 1.551727 3 8 0 -2.365169 2.570281 -0.383637 4 8 0 0.215094 -2.885122 -0.426622 5 6 0 -0.418295 -1.878149 -0.332569 6 7 0 -1.793704 -1.926170 -0.511255 7 6 0 -2.693303 -0.908265 -0.386222 8 8 0 -3.874179 -1.089760 -0.470620 9 7 0 -2.135091 0.316561 -0.137933 10 6 0 -0.776083 0.463935 0.030901 11 6 0 0.108093 -0.530505 -0.056407 12 1 0 -3.913774 1.242598 -0.509393 13 1 0 -3.921340 0.682320 1.888877 14 1 0 -4.075842 2.421875 1.689086 15 1 0 -2.186616 -2.825664 -0.691119 16 1 0 -0.478585 1.467701 0.250714 17 6 0 1.576051 -0.317417 0.124336 18 1 0 -2.524906 1.732944 2.160241 19 1 0 -2.936221 3.323025 -0.334314 20 6 0 2.230295 0.722963 -0.525103 21 6 0 3.584277 0.954060 -0.337950 22 6 0 4.294354 0.125140 0.522191 23 6 0 3.647397 -0.912020 1.167834 24 6 0 2.301343 -1.147225 0.973823 25 1 0 1.692133 1.344952 -1.216405 26 1 0 5.347719 0.287136 0.666985 27 1 0 4.202295 -1.550494 1.831121 28 1 0 1.816467 -1.961664 1.474190 29 7 0 4.226916 1.966217 -1.054292 30 1 0 3.620309 2.698359 -1.353985 31 1 0 5.025093 2.340140 -0.587180 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7289408 0.2524765 0.2055118 Standard basis: 6-31G(d) (6D, 7F) There are 296 symmetry adapted cartesian basis functions of A symmetry. There are 296 symmetry adapted basis functions of A symmetry. 296 basis functions, 556 primitive gaussians, 296 cartesian basis functions 65 alpha electrons 65 beta electrons nuclear repulsion energy 1297.4250550502 Hartrees. NAtoms= 31 NActive= 31 NUniq= 31 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= 296 RedAO= T EigKep= 3.87D-04 NBF= 296 NBsUse= 296 1.00D-06 EigRej= -1.00D+00 NBFU= 296 Initial guess from the checkpoint file: "gau.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999991 -0.000244 -0.000812 0.004108 Ang= -0.48 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -849.967418558 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 -0.000723629 -0.000005731 0.000748859 2 6 0.001380084 0.000342985 0.000645761 3 8 -0.000780351 -0.001565980 -0.001182913 4 8 -0.003059927 0.000663727 0.000507437 5 6 0.000127785 -0.000350312 -0.004222596 6 7 -0.001224248 -0.003098127 0.002701695 7 6 0.000309565 0.003622899 -0.000671868 8 8 0.003705123 -0.000515061 -0.000261991 9 7 -0.000862202 -0.000671054 0.000155132 10 6 0.000504479 -0.002305804 0.002913048 11 6 -0.004052690 0.001378888 -0.001850291 12 1 0.001093392 0.000138722 -0.000145898 13 1 0.000123005 -0.000163020 0.000425438 14 1 0.000079005 0.000469596 0.000571656 15 1 -0.000403000 0.000250291 -0.000163495 16 1 -0.001505109 -0.000282442 -0.001067863 17 6 0.001601916 0.002355519 0.000490826 18 1 0.000149876 -0.000214625 -0.000473074 19 1 0.001052480 -0.000621212 0.000657673 20 6 0.006186652 0.003358867 -0.001143603 21 6 -0.002267170 0.000152145 0.000328441 22 6 -0.000279822 -0.001505048 0.000029688 23 6 -0.001949270 0.000164612 -0.000301968 24 6 0.002593652 0.000375621 0.001023711 25 1 0.002120565 -0.000352013 -0.000412826 26 1 -0.000783022 0.000369298 0.000274850 27 1 -0.000817851 -0.000094421 0.000029647 28 1 -0.000257616 0.000384481 -0.000245520 29 7 -0.001990191 -0.000480173 0.001226299 30 1 0.000089134 -0.000716489 0.000105475 31 1 -0.000160613 -0.001086137 -0.000691730 ------------------------------------------------------------------- Cartesian Forces: Max 0.006186652 RMS 0.001539055 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005825423 RMS 0.001372950 Search for a local minimum. Step number 51 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 49 50 51 DE= -2.63D-04 DEPred=-8.38D-04 R= 3.13D-01 Trust test= 3.13D-01 RLast= 2.36D-01 DXMaxT set to 1.26D-01 ITU= 0 0 1 -1 1 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 -1 1 1 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00147 0.00276 0.00592 0.00643 0.01281 Eigenvalues --- 0.01326 0.01366 0.01472 0.01592 0.01719 Eigenvalues --- 0.01861 0.01907 0.01934 0.02031 0.02152 Eigenvalues --- 0.02239 0.02285 0.02317 0.02392 0.02469 Eigenvalues --- 0.02657 0.03030 0.03126 0.04773 0.05432 Eigenvalues --- 0.05537 0.05673 0.06648 0.07797 0.12373 Eigenvalues --- 0.14554 0.15351 0.15809 0.15851 0.15977 Eigenvalues --- 0.15983 0.16020 0.16056 0.16074 0.16249 Eigenvalues --- 0.16623 0.17938 0.18758 0.19603 0.21274 Eigenvalues --- 0.22694 0.23559 0.23774 0.24066 0.24726 Eigenvalues --- 0.24922 0.25097 0.25951 0.27480 0.29123 Eigenvalues --- 0.30272 0.31042 0.33375 0.33688 0.33754 Eigenvalues --- 0.33791 0.34909 0.35001 0.37165 0.37574 Eigenvalues --- 0.38198 0.38318 0.38698 0.39247 0.39958 Eigenvalues --- 0.40674 0.42524 0.42963 0.43838 0.46098 Eigenvalues --- 0.47938 0.48723 0.48790 0.50606 0.51616 Eigenvalues --- 0.53029 0.56028 0.57209 0.60582 0.64386 Eigenvalues --- 0.88691 1.96603 RFO step: Lambda=-6.79520872D-04 EMin= 1.47271059D-03 Quartic linear search produced a step of -0.40025. Iteration 1 RMS(Cart)= 0.05090370 RMS(Int)= 0.00169535 Iteration 2 RMS(Cart)= 0.00235719 RMS(Int)= 0.00018997 Iteration 3 RMS(Cart)= 0.00000998 RMS(Int)= 0.00018983 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00018983 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87096 0.00139 0.00371 -0.00081 0.00290 2.87386 R2 2.63594 0.00208 0.00257 0.00289 0.00545 2.64139 R3 2.75875 0.00312 0.00063 0.00562 0.00625 2.76499 R4 2.03446 0.00102 0.00231 -0.00051 0.00180 2.03626 R5 2.04695 -0.00013 0.00011 -0.00068 -0.00058 2.04637 R6 2.05281 0.00010 0.00036 -0.00072 -0.00035 2.05246 R7 2.05025 -0.00033 0.00032 -0.00105 -0.00072 2.04952 R8 1.78792 0.00138 0.00198 -0.00189 0.00009 1.78801 R9 2.25506 0.00224 -0.00149 -0.00385 -0.00534 2.24972 R10 2.62256 0.00134 -0.00180 0.00419 0.00228 2.62484 R11 2.78342 -0.00140 -0.00457 -0.00205 -0.00670 2.77671 R12 2.57796 0.00282 0.00275 -0.00039 0.00231 2.58028 R13 1.88577 0.00020 0.00061 0.00025 0.00087 1.88664 R14 2.26336 0.00325 0.00454 -0.00780 -0.00326 2.26010 R15 2.58654 0.00282 0.00427 0.00411 0.00846 2.59501 R16 2.60284 0.00175 0.00271 -0.00174 0.00109 2.60393 R17 2.52000 0.00249 0.00159 0.00299 0.00463 2.52463 R18 2.02154 -0.00017 -0.00037 -0.00217 -0.00254 2.01900 R19 2.82385 -0.00477 -0.00222 -0.00821 -0.01043 2.81342 R20 2.62679 -0.00135 -0.00152 -0.00019 -0.00170 2.62508 R21 2.62954 0.00041 0.00112 -0.00498 -0.00386 2.62569 R22 2.61964 0.00583 0.00389 0.00999 0.01389 2.63353 R23 2.03037 0.00188 0.00122 0.00081 0.00203 2.03240 R24 2.62608 0.00073 0.00150 -0.00094 0.00056 2.62664 R25 2.63926 0.00243 -0.00223 0.00857 0.00634 2.64560 R26 2.61241 0.00104 0.00268 -0.00035 0.00232 2.61473 R27 2.03248 0.00063 0.00080 0.00096 0.00177 2.03424 R28 2.60811 0.00299 0.00393 -0.00134 0.00258 2.61069 R29 2.03136 0.00055 0.00016 0.00153 0.00168 2.03304 R30 2.02543 0.00028 0.00051 0.00299 0.00349 2.02893 R31 1.88388 0.00051 -0.00032 0.00142 0.00110 1.88498 R32 1.88509 0.00019 -0.00079 0.00055 -0.00024 1.88485 A1 1.95074 0.00011 0.00216 0.00043 0.00260 1.95334 A2 1.94545 0.00078 0.00280 0.00014 0.00295 1.94840 A3 1.92883 -0.00056 -0.00834 0.00683 -0.00151 1.92732 A4 1.84828 0.00005 0.00076 0.00140 0.00216 1.85044 A5 1.93577 -0.00018 0.00137 -0.00365 -0.00227 1.93351 A6 1.85090 -0.00019 0.00166 -0.00579 -0.00413 1.84676 A7 1.92156 0.00057 0.00050 0.00268 0.00318 1.92474 A8 1.91819 0.00104 0.00227 0.00283 0.00510 1.92329 A9 1.93414 -0.00087 -0.00208 -0.00061 -0.00269 1.93145 A10 1.88909 -0.00070 -0.00081 -0.00357 -0.00439 1.88470 A11 1.90774 0.00008 0.00030 -0.00127 -0.00097 1.90677 A12 1.89231 -0.00013 -0.00017 -0.00020 -0.00036 1.89194 A13 1.91235 -0.00023 -0.00168 0.00173 0.00005 1.91240 A14 2.07910 0.00348 0.00954 -0.00251 0.00702 2.08612 A15 2.21075 -0.00097 -0.00797 0.00846 0.00047 2.21122 A16 1.99324 -0.00249 -0.00153 -0.00566 -0.00745 1.98579 A17 2.23436 0.00261 -0.00009 0.01349 0.01292 2.24727 A18 2.03154 -0.00171 -0.00101 -0.00605 -0.00740 2.02414 A19 2.01468 -0.00087 0.00186 -0.00462 -0.00310 2.01157 A20 2.13015 0.00225 0.00230 0.00454 0.00679 2.13694 A21 1.99917 -0.00108 0.00128 -0.00856 -0.00718 1.99199 A22 2.15373 -0.00116 -0.00359 0.00408 0.00044 2.15417 A23 2.05451 -0.00027 0.00109 0.00418 0.00434 2.05885 A24 2.10509 0.00157 0.00106 0.00276 0.00288 2.10797 A25 2.11809 -0.00127 -0.00071 -0.00089 -0.00217 2.11592 A26 2.17291 -0.00006 -0.00550 0.00743 0.00213 2.17504 A27 1.98229 0.00169 0.01221 -0.00414 0.00795 1.99024 A28 2.12796 -0.00162 -0.00670 -0.00325 -0.01006 2.11790 A29 2.04611 0.00230 0.00707 -0.00304 0.00399 2.05010 A30 2.09928 0.00176 -0.00747 0.00365 -0.00387 2.09541 A31 2.13777 -0.00406 0.00036 -0.00045 -0.00015 2.13762 A32 2.10899 -0.00565 -0.00631 -0.00206 -0.00837 2.10062 A33 2.09537 0.00404 -0.00038 0.00284 0.00245 2.09782 A34 2.07857 0.00161 0.00679 -0.00112 0.00568 2.08425 A35 2.11929 -0.00091 -0.00554 0.00168 -0.00384 2.11545 A36 2.09225 -0.00067 -0.00482 0.00696 0.00213 2.09439 A37 2.07097 0.00159 0.01029 -0.00844 0.00183 2.07281 A38 2.07510 -0.00036 0.00112 -0.00339 -0.00225 2.07286 A39 2.09554 0.00201 0.00542 0.00193 0.00734 2.10288 A40 2.11138 -0.00165 -0.00646 0.00155 -0.00492 2.10645 A41 2.09147 0.00015 0.00262 -0.00126 0.00138 2.09284 A42 2.08739 0.00059 -0.00193 0.00638 0.00446 2.09185 A43 2.10420 -0.00074 -0.00078 -0.00505 -0.00583 2.09837 A44 2.11604 0.00008 -0.00320 0.00356 0.00036 2.11640 A45 2.08543 -0.00065 0.00129 -0.00636 -0.00507 2.08036 A46 2.08171 0.00057 0.00190 0.00282 0.00472 2.08643 A47 2.08581 -0.00056 -0.00203 0.00069 -0.00132 2.08448 A48 2.09710 0.00053 0.00067 0.00059 0.00126 2.09837 A49 2.10028 0.00003 0.00127 -0.00128 -0.00001 2.10027 A50 1.98935 0.00033 -0.00059 0.01903 0.01774 2.00709 A51 1.98193 0.00180 -0.00023 0.02445 0.02351 2.00544 A52 1.93089 -0.00089 -0.00207 0.01994 0.01684 1.94772 D1 -3.13255 -0.00029 0.00263 0.02028 0.02292 -3.10963 D2 1.07132 -0.00043 0.00190 0.02127 0.02317 1.09449 D3 -1.01987 -0.00039 0.00197 0.02007 0.02204 -0.99783 D4 -1.06793 0.00036 0.00693 0.02243 0.02936 -1.03857 D5 3.13594 0.00023 0.00621 0.02341 0.02961 -3.11763 D6 1.04475 0.00027 0.00628 0.02222 0.02849 1.07324 D7 0.98572 0.00027 0.00541 0.01968 0.02509 1.01081 D8 -1.09360 0.00013 0.00468 0.02066 0.02535 -1.06825 D9 3.09840 0.00017 0.00475 0.01947 0.02422 3.12262 D10 -1.10647 0.00066 0.01160 0.02048 0.03208 -1.07439 D11 3.05499 -0.00040 0.00640 0.01916 0.02555 3.08054 D12 1.05455 -0.00012 0.00334 0.02699 0.03033 1.08488 D13 1.55141 -0.00005 0.01340 0.04958 0.06304 1.61445 D14 -1.47927 -0.00031 -0.00499 -0.01119 -0.01625 -1.49552 D15 -2.60665 0.00058 0.01818 0.05108 0.06933 -2.53732 D16 0.64585 0.00031 -0.00021 -0.00969 -0.00996 0.63589 D17 -0.54870 0.00031 0.02092 0.04482 0.06580 -0.48290 D18 2.70380 0.00004 0.00253 -0.01595 -0.01349 2.69031 D19 3.08503 -0.00021 0.00828 0.02216 0.03062 3.11566 D20 0.02514 -0.00060 -0.00726 -0.02155 -0.02871 -0.00357 D21 -0.07113 0.00063 0.01420 0.04226 0.05655 -0.01458 D22 -3.13102 0.00025 -0.00133 -0.00145 -0.00278 -3.13380 D23 -3.12279 0.00034 0.00806 -0.00168 0.00654 -3.11625 D24 0.01094 0.00085 0.00450 0.02014 0.02474 0.03568 D25 0.03467 -0.00062 0.00161 -0.02345 -0.02165 0.01302 D26 -3.11479 -0.00011 -0.00195 -0.00163 -0.00345 -3.11824 D27 -3.04484 -0.00091 -0.01878 -0.04659 -0.06553 -3.11037 D28 0.07944 -0.00011 -0.01916 -0.04275 -0.06196 0.01747 D29 0.01573 -0.00056 -0.00343 -0.00330 -0.00673 0.00899 D30 3.14000 0.00023 -0.00381 0.00054 -0.00316 3.13684 D31 -3.08160 -0.00075 -0.00997 -0.03710 -0.04720 -3.12880 D32 -0.05179 -0.00029 0.00864 0.02440 0.03281 -0.01897 D33 0.04241 0.00009 -0.01028 -0.03320 -0.04351 -0.00111 D34 3.07222 0.00055 0.00832 0.02830 0.03649 3.10872 D35 3.05305 0.00076 0.02463 0.05273 0.07714 3.13020 D36 -0.08136 0.00002 0.01886 0.04666 0.06543 -0.01593 D37 0.02646 0.00041 0.00549 -0.01061 -0.00519 0.02126 D38 -3.10796 -0.00033 -0.00028 -0.01669 -0.01690 -3.12486 D39 -0.01689 0.00007 -0.01071 0.00999 -0.00061 -0.01750 D40 3.13276 -0.00049 -0.00699 -0.01237 -0.01927 3.11349 D41 3.11696 0.00088 -0.00455 0.01655 0.01199 3.12895 D42 -0.01658 0.00033 -0.00084 -0.00581 -0.00667 -0.02325 D43 2.32359 0.00014 -0.00869 -0.00144 -0.01011 2.31349 D44 -0.84266 -0.00006 -0.00153 -0.01802 -0.01944 -0.86209 D45 -0.82629 0.00071 -0.01237 0.02155 0.00906 -0.81723 D46 2.29064 0.00051 -0.00522 0.00497 -0.00027 2.29037 D47 3.11059 -0.00030 -0.00629 -0.01067 -0.01693 3.09366 D48 -0.07060 0.00006 -0.00807 -0.00485 -0.01292 -0.08352 D49 -0.00658 -0.00014 -0.01335 0.00570 -0.00763 -0.01421 D50 3.09541 0.00022 -0.01513 0.01152 -0.00362 3.09180 D51 -3.10308 0.00003 -0.00228 0.00451 0.00229 -3.10078 D52 0.03689 0.00043 0.00765 0.00885 0.01657 0.05346 D53 0.01429 -0.00027 0.00470 -0.01180 -0.00715 0.00714 D54 -3.12893 0.00013 0.01463 -0.00746 0.00712 -3.12181 D55 -0.00319 0.00034 0.01031 0.00423 0.01458 0.01139 D56 3.08702 0.00026 0.01212 0.00622 0.01836 3.10539 D57 -3.10565 0.00003 0.01245 -0.00186 0.01060 -3.09505 D58 -0.01544 -0.00004 0.01426 0.00014 0.01439 -0.00105 D59 0.00520 -0.00014 0.00122 -0.00804 -0.00681 -0.00161 D60 3.12930 -0.00013 -0.00328 -0.00317 -0.00645 3.12284 D61 -3.08453 -0.00018 -0.00094 -0.01006 -0.01098 -3.09551 D62 0.03957 -0.00017 -0.00544 -0.00519 -0.01063 0.02894 D63 0.43799 -0.00011 0.02152 0.05446 0.07564 0.51362 D64 2.67073 0.00056 0.01786 0.12191 0.14011 2.81084 D65 -2.75607 -0.00014 0.02358 0.05635 0.07959 -2.67648 D66 -0.52333 0.00053 0.01992 0.12380 0.14406 -0.37927 D67 0.00265 -0.00027 -0.00984 0.00190 -0.00793 -0.00528 D68 3.14039 -0.00004 -0.00668 0.00542 -0.00127 3.13913 D69 -3.12128 -0.00029 -0.00528 -0.00312 -0.00840 -3.12967 D70 0.01647 -0.00006 -0.00212 0.00039 -0.00173 0.01474 D71 -0.01251 0.00048 0.00689 0.00811 0.01501 0.00249 D72 3.13071 0.00007 -0.00306 0.00376 0.00072 3.13143 D73 3.13292 0.00025 0.00373 0.00462 0.00834 3.14126 D74 -0.00704 -0.00015 -0.00622 0.00027 -0.00595 -0.01299 Item Value Threshold Converged? Maximum Force 0.005825 0.000450 NO RMS Force 0.001373 0.000300 NO Maximum Displacement 0.276085 0.001800 NO RMS Displacement 0.050841 0.001200 NO Predicted change in Energy=-5.738508D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 6.852390 -4.999726 2.234507 2 6 0 7.021577 -4.556375 3.679356 3 8 0 6.518453 -6.353713 2.139898 4 8 0 2.881975 -2.170393 -0.202428 5 6 0 3.687205 -2.856947 0.343039 6 7 0 5.029407 -2.501686 0.302792 7 6 0 6.097097 -3.127992 0.879128 8 8 0 7.211745 -2.702392 0.796511 9 7 0 5.772665 -4.270027 1.569223 10 6 0 4.466870 -4.698983 1.667236 11 6 0 3.422292 -4.086255 1.103094 12 1 0 7.743890 -4.785366 1.668493 13 1 0 7.247828 -3.498290 3.723246 14 1 0 7.843236 -5.094525 4.142946 15 1 0 5.245833 -1.666702 -0.199898 16 1 0 4.343787 -5.590419 2.243157 17 6 0 2.033446 -4.611600 1.210963 18 1 0 6.119329 -4.752994 4.248180 19 1 0 7.213798 -6.878248 2.509498 20 6 0 1.771673 -5.956323 0.980981 21 6 0 0.488392 -6.478284 1.132219 22 6 0 -0.541456 -5.623518 1.507418 23 6 0 -0.280247 -4.282239 1.724780 24 6 0 0.993957 -3.767739 1.582370 25 1 0 2.559753 -6.608408 0.648693 26 1 0 -1.542726 -6.004603 1.612451 27 1 0 -1.086385 -3.630522 2.012588 28 1 0 1.178187 -2.722683 1.745663 29 7 0 0.232740 -7.826478 0.854758 30 1 0 1.004632 -8.440872 1.002020 31 1 0 -0.605343 -8.186702 1.258118 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.520780 0.000000 3 O 1.397764 2.419398 0.000000 4 O 5.450502 6.156091 6.017527 0.000000 5 C 4.264687 5.013691 4.844795 1.190498 0.000000 6 N 3.646231 4.426248 4.519992 2.230800 1.389005 7 C 2.431236 3.276616 3.488890 3.524736 2.483633 8 O 2.733992 3.432813 3.951896 4.475244 3.556951 9 N 1.463171 2.468691 2.285523 3.987894 2.801690 10 C 2.470415 3.255072 2.677785 3.521548 2.398848 11 C 3.725601 4.451179 3.975241 2.380516 1.469374 12 H 1.077541 2.148893 2.045392 5.828949 4.683196 13 H 2.151052 1.082894 3.345507 6.019543 4.951278 14 H 2.152417 1.086114 2.711605 7.214356 6.059591 15 H 4.429041 5.152871 5.390944 2.416927 2.034892 16 H 2.577224 3.209747 2.307044 4.451332 3.393143 17 C 4.941711 5.565740 4.900323 2.945703 2.562620 18 H 2.157113 1.084561 2.677024 6.079326 4.975977 19 H 1.932636 2.607031 0.946175 6.948607 5.770725 20 C 5.319783 6.066513 4.902339 4.119040 3.698968 21 C 6.625832 7.270774 6.114947 5.105727 4.895845 22 C 7.455651 7.940754 7.125695 5.154370 5.185679 23 C 7.186733 7.563872 7.119386 4.263059 4.436366 24 C 6.021985 6.430513 6.125206 3.049857 3.101462 25 H 4.850711 5.770930 4.237908 4.530366 3.929127 26 H 8.477895 8.928424 8.085956 6.129676 6.234688 27 H 8.059040 8.329128 8.078709 4.773484 5.115953 28 H 6.133553 6.422367 6.469794 2.646313 2.877595 29 N 7.328984 8.047375 6.582614 6.334618 6.073831 30 H 6.896142 7.645984 6.004433 6.655375 6.229821 31 H 8.168717 8.787012 7.408498 7.105671 6.904320 6 7 8 9 10 6 N 0.000000 7 C 1.365424 0.000000 8 O 2.246473 1.195994 0.000000 9 N 2.298545 1.373219 2.263959 0.000000 10 C 2.646936 2.397241 3.504122 1.377938 0.000000 11 C 2.394611 2.850089 4.045865 2.403186 1.335977 12 H 3.801152 2.466154 2.319981 2.039891 3.278159 13 H 4.196917 3.090357 3.033237 2.722406 3.660952 14 H 5.420999 4.191510 4.161695 3.404571 4.205406 15 H 0.998366 2.006069 2.435220 3.191338 3.645230 16 H 3.711517 3.316355 4.319567 2.058960 1.068406 17 C 3.775221 4.338717 5.534584 3.771841 2.477372 18 H 4.671446 3.740540 4.160812 2.744129 3.065096 19 H 5.366136 4.239051 4.513546 3.124708 3.606137 20 C 4.796591 5.169054 6.341646 4.381503 3.052202 21 C 6.092791 6.538049 7.718389 5.743773 4.390950 22 C 6.498575 7.119886 8.315677 6.457855 5.095452 23 C 5.777963 6.535895 7.712817 6.054924 4.765722 24 C 4.418718 5.190940 6.357155 4.805051 3.596601 25 H 4.804582 4.967816 6.076170 4.078996 2.884515 26 H 7.561651 8.196313 9.392077 7.518350 6.150032 27 H 6.449852 7.289697 8.437964 6.903051 5.665644 28 H 4.118569 5.011070 6.107792 4.851251 3.837622 29 N 7.187913 7.514456 8.658300 6.621902 5.326275 30 H 7.208444 7.360366 8.455804 6.360174 5.141141 31 H 8.061170 8.405764 9.560209 7.491069 6.169190 11 12 13 14 15 11 C 0.000000 12 H 4.414141 0.000000 13 H 4.673931 2.474803 0.000000 14 H 5.459126 2.495669 1.754602 0.000000 15 H 3.298079 4.411036 4.770089 6.112018 0.000000 16 H 2.100335 3.541052 3.873128 4.012637 4.709326 17 C 1.488797 5.731378 5.894133 6.525596 4.580653 18 H 4.196442 3.048775 1.767300 1.760560 5.483939 19 H 4.914135 2.316990 3.591443 2.499202 6.194669 20 C 2.497320 6.124638 6.599259 6.899608 5.644919 21 C 3.785554 7.469660 7.828395 8.066784 6.896311 22 C 4.270592 8.329190 8.372540 8.805049 7.215541 23 C 3.759481 8.040092 7.828177 8.514594 6.409601 24 C 2.495589 6.826754 6.615652 7.431657 5.066486 25 H 2.704017 5.589164 6.411221 6.512821 5.688198 26 H 5.347047 9.366478 9.381413 9.763602 8.257514 27 H 4.622017 8.912117 8.508992 9.296229 6.989182 28 H 2.703374 6.882519 6.430625 7.469637 4.630988 29 N 4.921807 8.144194 8.727709 8.728998 8.011632 30 H 4.981765 7.695746 8.414968 8.235894 8.082188 31 H 5.749743 9.024809 9.472611 9.447871 8.881017 16 17 18 19 20 16 H 0.000000 17 C 2.713150 0.000000 18 H 2.806056 5.093047 0.000000 19 H 3.156962 5.801719 2.955941 0.000000 20 C 2.888381 1.389135 5.569983 5.727394 0.000000 21 C 4.109326 2.424439 6.662830 6.876624 1.393602 22 C 4.940446 2.782442 7.255043 7.919753 2.395508 23 C 4.833399 2.392836 6.895197 7.969678 2.750667 24 C 3.870421 1.389453 5.860607 7.015786 2.399251 25 H 2.600268 2.140184 5.391610 5.019517 1.075500 26 H 5.934676 3.858842 8.198823 8.845602 3.374363 27 H 5.777640 3.367264 7.627591 8.926797 3.826494 28 H 4.300282 2.141350 5.899122 7.367548 3.375409 29 N 4.881426 3.702008 7.457450 7.236884 2.425227 30 H 4.562396 3.970571 7.092117 6.577844 2.600342 31 H 5.674934 4.443735 8.121086 8.026018 3.271330 21 22 23 24 25 21 C 0.000000 22 C 1.389959 0.000000 23 C 2.400948 1.383656 0.000000 24 C 2.793794 2.409777 1.381517 0.000000 25 H 2.131025 3.365251 3.825523 3.375332 0.000000 26 H 2.140196 1.076476 2.138459 3.382193 4.257199 27 H 3.371161 2.127012 1.075838 2.128789 4.901259 28 H 3.867386 3.380647 2.135341 1.073661 4.267426 29 N 1.399989 2.424537 3.685339 4.193117 2.634606 30 H 2.033521 3.253198 4.412202 4.709043 2.429231 31 H 2.032436 2.576072 3.945668 4.710641 3.588905 26 27 28 29 30 26 H 0.000000 27 H 2.450432 0.000000 28 H 4.265221 2.454325 0.000000 29 N 2.654356 4.548265 5.266527 0.000000 30 H 3.577299 5.341636 5.768952 0.997489 0.000000 31 H 2.401208 4.643211 5.768378 0.997418 1.649911 31 31 H 0.000000 Stoichiometry C12H13N3O3 Framework group C1[X(C12H13N3O3)] Deg. of freedom 87 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 -3.035595 1.440282 0.074446 2 6 0 -3.434842 1.643773 1.527706 3 8 0 -2.348758 2.544768 -0.437521 4 8 0 0.232287 -2.891113 -0.443191 5 6 0 -0.404876 -1.891687 -0.331576 6 7 0 -1.785154 -1.939752 -0.479419 7 6 0 -2.692984 -0.926332 -0.364495 8 8 0 -3.869726 -1.102398 -0.485656 9 7 0 -2.136200 0.296952 -0.082895 10 6 0 -0.776182 0.441337 0.085082 11 6 0 0.112026 -0.550238 -0.027620 12 1 0 -3.902100 1.217007 -0.525896 13 1 0 -3.935745 0.761533 1.906399 14 1 0 -4.120279 2.481805 1.614442 15 1 0 -2.172430 -2.837836 -0.679912 16 1 0 -0.469713 1.438465 0.315959 17 6 0 1.576523 -0.333367 0.129636 18 1 0 -2.562935 1.849969 2.138879 19 1 0 -2.908663 3.306988 -0.409680 20 6 0 2.202760 0.725300 -0.515925 21 6 0 3.561348 0.978565 -0.336422 22 6 0 4.293745 0.140373 0.496053 23 6 0 3.670005 -0.920261 1.128912 24 6 0 2.321382 -1.165327 0.956442 25 1 0 1.645501 1.347264 -1.193660 26 1 0 5.347922 0.309475 0.633583 27 1 0 4.248388 -1.563119 1.768938 28 1 0 1.854432 -1.998195 1.447396 29 7 0 4.186545 2.023093 -1.027841 30 1 0 3.595236 2.795217 -1.249567 31 1 0 5.053752 2.324821 -0.638284 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7236717 0.2535539 0.2051384 Standard basis: 6-31G(d) (6D, 7F) There are 296 symmetry adapted cartesian basis functions of A symmetry. There are 296 symmetry adapted basis functions of A symmetry. 296 basis functions, 556 primitive gaussians, 296 cartesian basis functions 65 alpha electrons 65 beta electrons nuclear repulsion energy 1296.5172838855 Hartrees. NAtoms= 31 NActive= 31 NUniq= 31 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= 296 RedAO= T EigKep= 3.92D-04 NBF= 296 NBsUse= 296 1.00D-06 EigRej= -1.00D+00 NBFU= 296 Initial guess from the checkpoint file: "gau.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999997 0.001694 -0.000255 -0.001506 Ang= 0.26 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -849.967761954 A.U. after 13 cycles NFock= 13 Conv=0.92D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000851482 0.000552825 -0.000272522 2 6 0.000343430 -0.000172290 0.000000305 3 8 -0.001068768 0.001046975 -0.000741761 4 8 -0.004967071 0.003449375 -0.003580198 5 6 0.004936832 -0.001842677 0.003531330 6 7 0.000386609 0.000291242 -0.000661523 7 6 -0.004354618 -0.001531404 0.000762758 8 8 0.004512604 0.001092276 -0.000101919 9 7 0.000379042 -0.000942408 -0.000143811 10 6 -0.000864344 -0.000426151 0.000363279 11 6 0.000017560 -0.000306415 -0.002357355 12 1 0.000458895 0.000005821 0.000315367 13 1 0.000030678 0.000142701 -0.000156281 14 1 0.000073435 -0.000228168 0.000153780 15 1 -0.000014932 -0.000062608 -0.000067976 16 1 -0.000467923 -0.001037682 0.000057140 17 6 0.001791681 -0.001042541 0.002014046 18 1 -0.000139915 0.000023804 -0.000145269 19 1 0.001184148 -0.000532983 0.000660383 20 6 -0.000432997 -0.001285768 -0.000154946 21 6 -0.001119172 -0.002395465 0.000395198 22 6 0.000215156 -0.000323138 -0.000159565 23 6 -0.001109190 0.000204760 -0.000269881 24 6 -0.001696718 0.002511505 0.000645957 25 1 0.001172305 0.000084768 0.000088326 26 1 0.000093247 0.000011478 0.000282243 27 1 0.000108410 -0.000033544 -0.000087801 28 1 -0.000337742 -0.001127167 -0.000059164 29 7 0.001301133 0.003026072 -0.001474818 30 1 -0.000820487 0.000446357 0.000468159 31 1 0.001240194 0.000400449 0.000696519 ------------------------------------------------------------------- Cartesian Forces: Max 0.004967071 RMS 0.001455968 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006989256 RMS 0.001060903 Search for a local minimum. Step number 52 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 48 49 50 51 52 DE= -3.43D-04 DEPred=-5.74D-04 R= 5.98D-01 TightC=F SS= 1.41D+00 RLast= 3.36D-01 DXNew= 2.1213D-01 1.0068D+00 Trust test= 5.98D-01 RLast= 3.36D-01 DXMaxT set to 2.12D-01 ITU= 1 0 0 1 -1 1 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 -1 1 1 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00234 0.00283 0.00605 0.00767 0.01283 Eigenvalues --- 0.01328 0.01371 0.01481 0.01594 0.01671 Eigenvalues --- 0.01892 0.01915 0.01956 0.02023 0.02136 Eigenvalues --- 0.02226 0.02293 0.02321 0.02396 0.02448 Eigenvalues --- 0.02674 0.02994 0.03192 0.04761 0.05419 Eigenvalues --- 0.05536 0.05640 0.06839 0.08028 0.12220 Eigenvalues --- 0.15073 0.15427 0.15817 0.15853 0.15984 Eigenvalues --- 0.16009 0.16019 0.16062 0.16133 0.16254 Eigenvalues --- 0.16671 0.17859 0.18917 0.20340 0.21322 Eigenvalues --- 0.22854 0.23638 0.23675 0.24278 0.24791 Eigenvalues --- 0.25063 0.25280 0.26397 0.27431 0.29347 Eigenvalues --- 0.30915 0.31201 0.33423 0.33706 0.33773 Eigenvalues --- 0.33794 0.34780 0.35281 0.37161 0.37364 Eigenvalues --- 0.38238 0.38324 0.38801 0.39299 0.40036 Eigenvalues --- 0.40692 0.42259 0.43405 0.44040 0.47325 Eigenvalues --- 0.48134 0.48744 0.48789 0.50505 0.51076 Eigenvalues --- 0.53171 0.55993 0.57302 0.60097 0.64872 Eigenvalues --- 0.88389 2.03643 RFO step: Lambda=-1.97626822D-04 EMin= 2.34041002D-03 Quartic linear search produced a step of -0.26937. Iteration 1 RMS(Cart)= 0.02019565 RMS(Int)= 0.00046810 Iteration 2 RMS(Cart)= 0.00050420 RMS(Int)= 0.00004161 Iteration 3 RMS(Cart)= 0.00000040 RMS(Int)= 0.00004161 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87386 -0.00017 -0.00078 0.00042 -0.00037 2.87349 R2 2.64139 -0.00052 -0.00147 0.00036 -0.00111 2.64028 R3 2.76499 -0.00048 -0.00168 0.00047 -0.00121 2.76378 R4 2.03626 0.00022 -0.00048 0.00106 0.00057 2.03683 R5 2.04637 0.00014 0.00015 0.00038 0.00054 2.04691 R6 2.05246 0.00023 0.00010 0.00063 0.00073 2.05319 R7 2.04952 0.00004 0.00019 0.00010 0.00029 2.04982 R8 1.78801 0.00142 -0.00002 0.00223 0.00220 1.79021 R9 2.24972 0.00699 0.00144 0.00007 0.00151 2.25122 R10 2.62484 0.00081 -0.00061 -0.00045 -0.00105 2.62379 R11 2.77671 0.00135 0.00180 -0.00087 0.00095 2.77766 R12 2.58028 0.00092 -0.00062 0.00131 0.00070 2.58098 R13 1.88664 -0.00002 -0.00023 -0.00010 -0.00033 1.88631 R14 2.26010 0.00460 0.00088 0.00224 0.00312 2.26322 R15 2.59501 -0.00005 -0.00228 -0.00040 -0.00270 2.59231 R16 2.60393 0.00004 -0.00029 0.00070 0.00038 2.60431 R17 2.52463 -0.00028 -0.00125 0.00115 -0.00010 2.52453 R18 2.01900 0.00095 0.00068 0.00047 0.00115 2.02015 R19 2.81342 -0.00037 0.00281 -0.00221 0.00059 2.81401 R20 2.62508 -0.00067 0.00046 0.00076 0.00121 2.62630 R21 2.62569 0.00280 0.00104 0.00372 0.00476 2.63044 R22 2.63353 -0.00116 -0.00374 0.00145 -0.00229 2.63124 R23 2.03240 0.00078 -0.00055 0.00094 0.00039 2.03279 R24 2.62664 0.00009 -0.00015 0.00188 0.00173 2.62837 R25 2.64560 -0.00398 -0.00171 -0.00614 -0.00785 2.63775 R26 2.61473 0.00037 -0.00062 0.00102 0.00039 2.61512 R27 2.03424 -0.00006 -0.00048 -0.00012 -0.00059 2.03365 R28 2.61069 0.00073 -0.00069 0.00242 0.00172 2.61241 R29 2.03304 -0.00013 -0.00045 -0.00022 -0.00067 2.03237 R30 2.02893 -0.00116 -0.00094 -0.00110 -0.00204 2.02688 R31 1.88498 -0.00084 -0.00030 -0.00052 -0.00081 1.88417 R32 1.88485 -0.00091 0.00007 -0.00083 -0.00077 1.88408 A1 1.95334 -0.00000 -0.00070 -0.00085 -0.00155 1.95179 A2 1.94840 0.00012 -0.00079 0.00086 0.00008 1.94847 A3 1.92732 -0.00031 0.00041 -0.00356 -0.00316 1.92416 A4 1.85044 -0.00008 -0.00058 0.00300 0.00242 1.85287 A5 1.93351 0.00001 0.00061 -0.00148 -0.00088 1.93263 A6 1.84676 0.00029 0.00111 0.00245 0.00357 1.85033 A7 1.92474 -0.00019 -0.00086 -0.00070 -0.00155 1.92319 A8 1.92329 0.00011 -0.00137 0.00125 -0.00013 1.92316 A9 1.93145 -0.00024 0.00072 -0.00151 -0.00079 1.93066 A10 1.88470 0.00012 0.00118 0.00068 0.00186 1.88656 A11 1.90677 0.00015 0.00026 0.00033 0.00059 1.90736 A12 1.89194 0.00007 0.00010 0.00002 0.00011 1.89206 A13 1.91240 -0.00055 -0.00001 -0.00184 -0.00186 1.91054 A14 2.08612 0.00083 -0.00189 0.00503 0.00314 2.08926 A15 2.21122 -0.00012 -0.00013 -0.00390 -0.00402 2.20719 A16 1.98579 -0.00071 0.00201 -0.00110 0.00095 1.98673 A17 2.24727 -0.00038 -0.00348 -0.00130 -0.00468 2.24259 A18 2.02414 0.00017 0.00199 0.00040 0.00246 2.02660 A19 2.01157 0.00021 0.00084 0.00087 0.00178 2.01336 A20 2.13694 0.00043 -0.00183 0.00120 -0.00062 2.13631 A21 1.99199 0.00052 0.00193 0.00253 0.00445 1.99643 A22 2.15417 -0.00095 -0.00012 -0.00365 -0.00376 2.15041 A23 2.05885 -0.00049 -0.00117 -0.00120 -0.00222 2.05663 A24 2.10797 0.00045 -0.00077 0.00230 0.00166 2.10963 A25 2.11592 0.00003 0.00058 -0.00135 -0.00068 2.11524 A26 2.17504 -0.00023 -0.00057 -0.00184 -0.00245 2.17259 A27 1.99024 0.00054 -0.00214 0.00372 0.00160 1.99184 A28 2.11790 -0.00031 0.00271 -0.00190 0.00083 2.11873 A29 2.05010 0.00077 -0.00108 0.00292 0.00185 2.05195 A30 2.09541 0.00333 0.00104 0.00382 0.00488 2.10029 A31 2.13762 -0.00410 0.00004 -0.00674 -0.00669 2.13093 A32 2.10062 -0.00377 0.00225 -0.00705 -0.00480 2.09582 A33 2.09782 0.00361 -0.00066 0.00577 0.00510 2.10292 A34 2.08425 0.00016 -0.00153 0.00146 -0.00008 2.08418 A35 2.11545 -0.00010 0.00103 -0.00167 -0.00063 2.11482 A36 2.09439 -0.00079 -0.00057 -0.00321 -0.00379 2.09060 A37 2.07281 0.00088 -0.00049 0.00486 0.00436 2.07717 A38 2.07286 0.00077 0.00060 0.00119 0.00180 2.07466 A39 2.10288 -0.00165 -0.00198 -0.00122 -0.00320 2.09968 A40 2.10645 0.00088 0.00133 -0.00000 0.00132 2.10777 A41 2.09284 0.00015 -0.00037 0.00028 -0.00009 2.09276 A42 2.09185 -0.00002 -0.00120 0.00056 -0.00064 2.09121 A43 2.09837 -0.00013 0.00157 -0.00087 0.00070 2.09906 A44 2.11640 -0.00038 -0.00010 -0.00040 -0.00049 2.11591 A45 2.08036 0.00023 0.00137 -0.00041 0.00095 2.08131 A46 2.08643 0.00015 -0.00127 0.00081 -0.00046 2.08596 A47 2.08448 -0.00061 0.00036 -0.00095 -0.00058 2.08390 A48 2.09837 0.00047 -0.00034 0.00084 0.00051 2.09887 A49 2.10027 0.00014 0.00000 0.00008 0.00008 2.10035 A50 2.00709 -0.00016 -0.00478 0.00476 0.00017 2.00726 A51 2.00544 -0.00089 -0.00633 0.00502 -0.00112 2.00431 A52 1.94772 -0.00018 -0.00453 0.00367 -0.00059 1.94713 D1 -3.10963 -0.00006 -0.00617 -0.01211 -0.01829 -3.12792 D2 1.09449 -0.00015 -0.00624 -0.01330 -0.01954 1.07495 D3 -0.99783 -0.00015 -0.00594 -0.01316 -0.01909 -1.01692 D4 -1.03857 -0.00009 -0.00791 -0.00829 -0.01620 -1.05476 D5 -3.11763 -0.00018 -0.00798 -0.00947 -0.01745 -3.13508 D6 1.07324 -0.00018 -0.00767 -0.00933 -0.01700 1.05624 D7 1.01081 0.00015 -0.00676 -0.00697 -0.01373 0.99708 D8 -1.06825 0.00006 -0.00683 -0.00816 -0.01499 -1.08324 D9 3.12262 0.00006 -0.00652 -0.00801 -0.01454 3.10808 D10 -1.07439 0.00018 -0.00864 0.00190 -0.00675 -1.08114 D11 3.08054 0.00010 -0.00688 -0.00063 -0.00751 3.07303 D12 1.08488 -0.00021 -0.00817 -0.00443 -0.01260 1.07228 D13 1.61445 -0.00001 -0.01698 -0.00203 -0.01903 1.59542 D14 -1.49552 0.00008 0.00438 0.00654 0.01093 -1.48459 D15 -2.53732 -0.00000 -0.01867 -0.00062 -0.01932 -2.55664 D16 0.63589 0.00009 0.00268 0.00795 0.01065 0.64654 D17 -0.48290 0.00011 -0.01772 0.00027 -0.01748 -0.50038 D18 2.69031 0.00021 0.00363 0.00884 0.01249 2.70281 D19 3.11566 0.00021 -0.00825 -0.00083 -0.00905 3.10660 D20 -0.00357 0.00023 0.00773 0.00113 0.00888 0.00531 D21 -0.01458 -0.00020 -0.01523 -0.00322 -0.01846 -0.03303 D22 -3.13380 -0.00017 0.00075 -0.00126 -0.00052 -3.13432 D23 -3.11625 -0.00039 -0.00176 -0.00059 -0.00233 -3.11857 D24 0.03568 -0.00028 -0.00667 -0.00066 -0.00732 0.02836 D25 0.01302 0.00006 0.00583 0.00207 0.00789 0.02090 D26 -3.11824 0.00017 0.00093 0.00201 0.00290 -3.11534 D27 -3.11037 0.00003 0.01765 -0.00135 0.01633 -3.09404 D28 0.01747 0.00022 0.01669 0.00564 0.02235 0.03983 D29 0.00899 0.00001 0.00181 -0.00330 -0.00148 0.00751 D30 3.13684 0.00020 0.00085 0.00369 0.00454 3.14138 D31 -3.12880 -0.00000 0.01271 0.00161 0.01431 -3.11449 D32 -0.01897 -0.00009 -0.00884 -0.00692 -0.01572 -0.03469 D33 -0.00111 0.00020 0.01172 0.00872 0.02042 0.01931 D34 3.10872 0.00011 -0.00983 0.00018 -0.00961 3.09911 D35 3.13020 -0.00015 -0.02078 -0.00206 -0.02284 3.10736 D36 -0.01593 -0.00030 -0.01763 -0.00781 -0.02542 -0.04135 D37 0.02126 -0.00004 0.00140 0.00678 0.00817 0.02944 D38 -3.12486 -0.00019 0.00455 0.00104 0.00559 -3.11927 D39 -0.01750 0.00005 0.00016 -0.00405 -0.00390 -0.02140 D40 3.11349 -0.00002 0.00519 -0.00392 0.00125 3.11475 D41 3.12895 0.00021 -0.00323 0.00208 -0.00115 3.12780 D42 -0.02325 0.00014 0.00180 0.00221 0.00401 -0.01924 D43 2.31349 0.00017 0.00272 -0.00543 -0.00271 2.31078 D44 -0.86209 0.00031 0.00524 0.00061 0.00584 -0.85626 D45 -0.81723 0.00025 -0.00244 -0.00556 -0.00799 -0.82522 D46 2.29037 0.00039 0.00007 0.00048 0.00056 2.29093 D47 3.09366 0.00014 0.00456 -0.00057 0.00396 3.09762 D48 -0.08352 0.00027 0.00348 -0.00124 0.00222 -0.08130 D49 -0.01421 -0.00006 0.00205 -0.00666 -0.00460 -0.01881 D50 3.09180 0.00007 0.00097 -0.00732 -0.00633 3.08546 D51 -3.10078 -0.00006 -0.00062 -0.00368 -0.00433 -3.10511 D52 0.05346 -0.00005 -0.00446 -0.00090 -0.00539 0.04807 D53 0.00714 -0.00000 0.00193 0.00214 0.00407 0.01121 D54 -3.12181 0.00001 -0.00192 0.00492 0.00301 -3.11880 D55 0.01139 0.00001 -0.00393 0.00425 0.00033 0.01171 D56 3.10539 -0.00004 -0.00495 0.00335 -0.00159 3.10380 D57 -3.09505 -0.00009 -0.00286 0.00507 0.00221 -3.09284 D58 -0.00105 -0.00013 -0.00388 0.00417 0.00029 -0.00076 D59 -0.00161 0.00011 0.00184 0.00262 0.00446 0.00285 D60 3.12284 0.00009 0.00174 0.00098 0.00273 3.12557 D61 -3.09551 0.00023 0.00296 0.00355 0.00652 -3.08900 D62 0.02894 0.00021 0.00286 0.00192 0.00478 0.03372 D63 0.51362 0.00050 -0.02037 -0.04108 -0.06136 0.45226 D64 2.81084 -0.00085 -0.03774 -0.02540 -0.06323 2.74761 D65 -2.67648 0.00045 -0.02144 -0.04196 -0.06331 -2.73979 D66 -0.37927 -0.00090 -0.03881 -0.02628 -0.06518 -0.44445 D67 -0.00528 -0.00018 0.00214 -0.00717 -0.00503 -0.01031 D68 3.13913 -0.00006 0.00034 -0.00383 -0.00348 3.13564 D69 -3.12967 -0.00016 0.00226 -0.00554 -0.00328 -3.13295 D70 0.01474 -0.00004 0.00047 -0.00220 -0.00173 0.01301 D71 0.00249 0.00012 -0.00404 0.00475 0.00070 0.00320 D72 3.13143 0.00012 -0.00019 0.00198 0.00177 3.13320 D73 3.14126 0.00000 -0.00225 0.00139 -0.00085 3.14041 D74 -0.01299 -0.00000 0.00160 -0.00138 0.00022 -0.01277 Item Value Threshold Converged? Maximum Force 0.006989 0.000450 NO RMS Force 0.001061 0.000300 NO Maximum Displacement 0.140674 0.001800 NO RMS Displacement 0.020265 0.001200 NO Predicted change in Energy=-1.504448D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 6.847950 -5.005924 2.235396 2 6 0 7.006318 -4.545056 3.675779 3 8 0 6.520304 -6.361865 2.156807 4 8 0 2.884079 -2.164735 -0.197545 5 6 0 3.691197 -2.854096 0.343313 6 7 0 5.035228 -2.509449 0.292379 7 6 0 6.097478 -3.141507 0.873345 8 8 0 7.215669 -2.719450 0.796711 9 7 0 5.771764 -4.286933 1.554317 10 6 0 4.463735 -4.708423 1.657637 11 6 0 3.422243 -4.086280 1.098242 12 1 0 7.745429 -4.797230 1.676178 13 1 0 7.246130 -3.489196 3.706247 14 1 0 7.814816 -5.088699 4.156682 15 1 0 5.255934 -1.673801 -0.206987 16 1 0 4.336584 -5.601996 2.230485 17 6 0 2.032448 -4.607790 1.216353 18 1 0 6.094257 -4.721555 4.235782 19 1 0 7.220060 -6.878042 2.532780 20 6 0 1.769966 -5.951469 0.977377 21 6 0 0.488607 -6.474018 1.131716 22 6 0 -0.541393 -5.623313 1.518925 23 6 0 -0.282196 -4.282038 1.740009 24 6 0 0.991608 -3.764768 1.595234 25 1 0 2.558912 -6.597207 0.634255 26 1 0 -1.540493 -6.007936 1.628407 27 1 0 -1.087582 -3.632622 2.033734 28 1 0 1.174943 -2.721333 1.762737 29 7 0 0.235902 -7.816179 0.843440 30 1 0 1.024084 -8.421005 0.927578 31 1 0 -0.567979 -8.197087 1.293683 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.520586 0.000000 3 O 1.397177 2.417495 0.000000 4 O 5.450122 6.136890 6.031666 0.000000 5 C 4.263266 4.995469 4.857680 1.191295 0.000000 6 N 3.646048 4.413195 4.530193 2.233001 1.388451 7 C 2.427848 3.263370 3.492386 3.525169 2.480671 8 O 2.726352 3.415509 3.949757 4.478719 3.556066 9 N 1.462529 2.468067 2.286624 3.988918 2.801485 10 C 2.471192 3.250279 2.685612 3.522409 2.400582 11 C 3.724827 4.438442 3.987082 2.379290 1.469876 12 H 1.077843 2.146691 2.044509 5.837259 4.689254 13 H 2.149979 1.083179 3.343623 6.001773 4.934595 14 H 2.152445 1.086501 2.701151 7.198682 6.044789 15 H 4.427504 5.136519 5.400379 2.422148 2.035762 16 H 2.581140 3.214573 2.313323 4.451950 3.395423 17 C 4.938220 5.549063 4.909387 2.948373 2.566923 18 H 2.156493 1.084717 2.682214 6.041271 4.940994 19 H 1.931769 2.606714 0.947340 6.962088 5.782628 20 C 5.316257 6.056299 4.911740 4.118379 3.699580 21 C 6.619263 7.257665 6.119212 5.106382 4.897141 22 C 7.449624 7.923548 7.128809 5.161578 5.192826 23 C 7.183899 7.545782 7.125546 4.273452 4.447205 24 C 6.020549 6.412040 6.134064 3.058694 3.111978 25 H 4.846822 5.765555 4.250432 4.521552 3.921429 26 H 8.469855 8.909531 8.085847 6.138496 6.242496 27 H 8.056009 8.309035 8.083553 4.786167 5.128387 28 H 6.133985 6.402393 6.479324 2.659634 2.892045 29 N 7.318077 8.034981 6.582831 6.327346 6.067244 30 H 6.876815 7.639549 5.996623 6.623171 6.200430 31 H 8.128121 8.739662 7.372705 7.108427 6.898647 6 7 8 9 10 6 N 0.000000 7 C 1.365794 0.000000 8 O 2.247837 1.197646 0.000000 9 N 2.300961 1.371792 2.261820 0.000000 10 C 2.650664 2.395716 3.502905 1.378140 0.000000 11 C 2.395315 2.846061 4.043418 2.401774 1.335923 12 H 3.807103 2.470163 2.317602 2.042206 3.282947 13 H 4.183598 3.076626 3.009790 2.727809 3.664019 14 H 5.414008 4.185823 4.154723 3.404291 4.197568 15 H 0.998191 2.007354 2.437489 3.193232 3.648744 16 H 3.715939 3.316110 4.319017 2.060664 1.069016 17 C 3.778023 4.334987 5.532424 3.768243 2.473059 18 H 4.643855 3.715178 4.134392 2.735535 3.050509 19 H 5.373778 4.239766 4.506423 3.125508 3.615307 20 C 4.793607 5.160821 6.335162 4.372406 3.043733 21 C 6.090489 6.529304 7.711184 5.733557 4.381274 22 C 6.503789 7.116934 8.314206 6.453148 5.089949 23 C 5.789016 6.538514 7.716831 6.056810 4.765759 24 C 4.429912 5.194178 6.361545 4.808765 3.598617 25 H 4.791533 4.951816 6.062078 4.062795 2.871092 26 H 7.567331 8.192993 9.390220 7.512420 6.143318 27 H 6.463949 7.294709 8.444411 6.907140 5.667091 28 H 4.136261 5.019852 6.117482 4.860587 3.843921 29 N 7.176251 7.497434 8.642683 6.603536 5.309956 30 H 7.172116 7.322252 8.417873 6.326438 5.113458 31 H 8.046600 8.376389 9.530827 7.453159 6.133628 11 12 13 14 15 11 C 0.000000 12 H 4.419208 0.000000 13 H 4.666938 2.466056 0.000000 14 H 5.445512 2.498534 1.756332 0.000000 15 H 3.299410 4.415847 4.750783 6.103360 0.000000 16 H 2.101282 3.546143 3.886805 4.008966 4.713511 17 C 1.489111 5.734586 5.885007 6.504813 4.585308 18 H 4.169819 3.046911 1.768029 1.761072 5.452503 19 H 4.926992 2.310748 3.586360 2.488482 6.200664 20 C 2.494706 6.125908 6.595293 6.884226 5.643859 21 C 3.782674 7.467899 7.823137 8.046295 6.896493 22 C 4.271985 8.329379 8.365665 8.778941 7.224017 23 C 3.764712 8.044393 7.821150 8.488382 6.423751 24 C 2.501670 6.832761 6.606917 7.407427 5.079825 25 H 2.695437 5.587976 6.408345 6.504431 5.676403 26 H 5.348138 9.364638 9.373698 9.734423 8.267093 27 H 4.628117 8.916627 8.501095 9.267133 7.006997 28 H 2.712009 6.891163 6.420760 7.444683 4.650981 29 N 4.912212 8.136368 8.721338 8.709573 8.002057 30 H 4.956826 7.672589 8.411753 8.224683 8.044909 31 H 5.732259 8.989887 9.436366 9.387763 8.872611 16 17 18 19 20 16 H 0.000000 17 C 2.706650 0.000000 18 H 2.808168 5.062429 0.000000 19 H 3.167666 5.813634 2.969526 0.000000 20 C 2.877488 1.389777 5.552422 5.742938 0.000000 21 C 4.095685 2.423512 6.643016 6.887573 1.392392 22 C 4.929648 2.783432 7.226779 7.927320 2.396526 23 C 4.828663 2.395393 6.861575 7.978193 2.753176 24 C 3.868825 1.391971 5.824513 7.026028 2.401926 25 H 2.588149 2.138641 5.384026 5.040790 1.075708 26 H 5.921767 3.859547 8.169614 8.849986 3.374339 27 H 5.773968 3.369517 7.590362 8.933012 3.828644 28 H 4.302671 2.143028 5.858028 7.376627 3.377073 29 N 4.862313 3.695998 7.443454 7.246546 2.418353 30 H 4.540598 3.954845 7.094843 6.583883 2.580199 31 H 5.627329 4.432973 8.069737 7.995548 3.257120 21 22 23 24 25 21 C 0.000000 22 C 1.390874 0.000000 23 C 2.401860 1.383864 0.000000 24 C 2.794261 2.410416 1.382428 0.000000 25 H 2.132792 3.367937 3.828132 3.376779 0.000000 26 H 2.140370 1.076161 2.138806 3.382964 4.259190 27 H 3.372171 2.127487 1.075482 2.129032 4.903491 28 H 3.866767 3.380347 2.135316 1.072579 4.267464 29 N 1.395837 2.422628 3.682718 4.189298 2.631734 30 H 2.029573 3.259983 4.415593 4.703973 2.401660 31 H 2.027702 2.583748 3.950757 4.708364 3.573780 26 27 28 29 30 26 H 0.000000 27 H 2.451844 0.000000 28 H 4.265372 2.454161 0.000000 29 N 2.653581 4.546488 5.261593 0.000000 30 H 3.590420 5.348955 5.762509 0.997058 0.000000 31 H 2.418719 4.653171 5.765559 0.997013 1.648890 31 31 H 0.000000 Stoichiometry C12H13N3O3 Framework group C1[X(C12H13N3O3)] Deg. of freedom 87 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 -3.031992 1.439965 0.079704 2 6 0 -3.423027 1.622543 1.537764 3 8 0 -2.354158 2.554868 -0.419931 4 8 0 0.230617 -2.894865 -0.438428 5 6 0 -0.408288 -1.895156 -0.330887 6 7 0 -1.786835 -1.939107 -0.490490 7 6 0 -2.689355 -0.921043 -0.370501 8 8 0 -3.869034 -1.092230 -0.486287 9 7 0 -2.130750 0.301992 -0.098549 10 6 0 -0.770894 0.442865 0.075278 11 6 0 0.112515 -0.553500 -0.032124 12 1 0 -3.903987 1.224915 -0.516220 13 1 0 -3.933609 0.739142 1.901336 14 1 0 -4.096666 2.468584 1.642213 15 1 0 -2.177891 -2.835959 -0.688269 16 1 0 -0.460553 1.440110 0.303282 17 6 0 1.576062 -0.334557 0.133852 18 1 0 -2.545540 1.805962 2.148489 19 1 0 -2.921905 3.312322 -0.382778 20 6 0 2.201125 0.720588 -0.519941 21 6 0 3.557738 0.977569 -0.340169 22 6 0 4.292707 0.148166 0.500332 23 6 0 3.672895 -0.912501 1.137433 24 6 0 2.324150 -1.162621 0.965871 25 1 0 1.640420 1.332464 -1.204312 26 1 0 5.345374 0.323857 0.638709 27 1 0 4.252472 -1.550428 1.780706 28 1 0 1.859938 -1.993389 1.460601 29 7 0 4.177029 2.014190 -1.040351 30 1 0 3.571409 2.755947 -1.318102 31 1 0 5.013211 2.360861 -0.622435 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7231241 0.2537890 0.2055173 Standard basis: 6-31G(d) (6D, 7F) There are 296 symmetry adapted cartesian basis functions of A symmetry. There are 296 symmetry adapted basis functions of A symmetry. 296 basis functions, 556 primitive gaussians, 296 cartesian basis functions 65 alpha electrons 65 beta electrons nuclear repulsion energy 1296.7443533105 Hartrees. NAtoms= 31 NActive= 31 NUniq= 31 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= 296 RedAO= T EigKep= 3.95D-04 NBF= 296 NBsUse= 296 1.00D-06 EigRej= -1.00D+00 NBFU= 296 Initial guess from the checkpoint file: "gau.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000452 -0.000385 -0.000131 Ang= -0.07 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -849.967920361 A.U. after 12 cycles NFock= 12 Conv=0.75D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000478972 0.000109742 0.000275560 2 6 0.000105011 0.000095593 0.000161560 3 8 -0.000751020 0.000027186 -0.000550905 4 8 -0.003490796 0.003262406 -0.002518307 5 6 0.002820801 -0.002431342 0.001639464 6 7 0.000104852 -0.000396187 0.000665639 7 6 -0.000554056 -0.000252459 -0.000726355 8 8 0.001924444 0.000915694 -0.000096114 9 7 -0.000346538 -0.000840446 0.000602678 10 6 -0.000380795 -0.000505184 0.000045140 11 6 -0.000238207 -0.000246496 -0.000622353 12 1 -0.000141932 0.000130495 -0.000042230 13 1 -0.000003408 -0.000067712 0.000094687 14 1 -0.000068470 0.000108944 0.000005970 15 1 0.000077273 0.000078769 -0.000075905 16 1 -0.000267884 -0.000606279 -0.000087805 17 6 -0.000193512 0.000302932 0.000713770 18 1 0.000057743 0.000006217 -0.000027569 19 1 0.000062420 0.000134260 0.000084574 20 6 0.000360567 0.001061327 0.000100744 21 6 -0.000628596 -0.000325611 0.000571006 22 6 0.000793717 -0.000302470 -0.000238649 23 6 0.000183036 -0.000407845 0.000015578 24 6 -0.000200673 0.000097357 0.000095654 25 1 0.000750480 -0.000221759 0.000289115 26 1 -0.000131163 -0.000026623 0.000050526 27 1 -0.000120583 0.000053639 -0.000012001 28 1 -0.000083675 -0.000286436 -0.000034845 29 7 -0.000250805 0.000411211 -0.001421082 30 1 -0.000531880 0.000185245 0.000712203 31 1 0.000664674 -0.000064166 0.000330252 ------------------------------------------------------------------- Cartesian Forces: Max 0.003490796 RMS 0.000828969 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005396231 RMS 0.000660966 Search for a local minimum. Step number 53 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 48 47 49 50 51 52 53 DE= -1.58D-04 DEPred=-1.50D-04 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 1.58D-01 DXNew= 3.5676D-01 4.7274D-01 Trust test= 1.05D+00 RLast= 1.58D-01 DXMaxT set to 3.57D-01 ITU= 1 1 0 0 1 -1 1 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 -1 1 1 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00249 0.00287 0.00695 0.00785 0.01272 Eigenvalues --- 0.01334 0.01366 0.01500 0.01601 0.01728 Eigenvalues --- 0.01894 0.01952 0.01973 0.02056 0.02227 Eigenvalues --- 0.02290 0.02297 0.02342 0.02402 0.02563 Eigenvalues --- 0.02704 0.03099 0.03205 0.04739 0.05531 Eigenvalues --- 0.05625 0.05701 0.06911 0.08169 0.12458 Eigenvalues --- 0.15136 0.15525 0.15841 0.15930 0.15982 Eigenvalues --- 0.15997 0.16026 0.16069 0.16132 0.16229 Eigenvalues --- 0.16664 0.18489 0.19324 0.20585 0.21444 Eigenvalues --- 0.22976 0.23343 0.23734 0.24276 0.24859 Eigenvalues --- 0.25034 0.25349 0.26793 0.27563 0.28796 Eigenvalues --- 0.31116 0.31635 0.33338 0.33675 0.33772 Eigenvalues --- 0.33790 0.34350 0.35234 0.37173 0.37376 Eigenvalues --- 0.38325 0.38341 0.38818 0.39341 0.40125 Eigenvalues --- 0.40903 0.41992 0.43211 0.43987 0.46857 Eigenvalues --- 0.48056 0.48723 0.48790 0.50973 0.51101 Eigenvalues --- 0.53245 0.56146 0.57692 0.60241 0.65263 Eigenvalues --- 0.88837 1.44662 RFO step: Lambda=-7.78312426D-05 EMin= 2.48616171D-03 Quartic linear search produced a step of 0.04881. Iteration 1 RMS(Cart)= 0.00751670 RMS(Int)= 0.00002678 Iteration 2 RMS(Cart)= 0.00003452 RMS(Int)= 0.00000810 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000810 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87349 0.00028 -0.00002 -0.00001 -0.00003 2.87346 R2 2.64028 0.00003 -0.00005 0.00036 0.00031 2.64059 R3 2.76378 -0.00046 -0.00006 -0.00096 -0.00102 2.76276 R4 2.03683 -0.00007 0.00003 0.00000 0.00003 2.03686 R5 2.04691 -0.00006 0.00003 0.00024 0.00027 2.04718 R6 2.05319 -0.00010 0.00004 0.00009 0.00012 2.05331 R7 2.04982 -0.00006 0.00001 -0.00002 -0.00000 2.04982 R8 1.79021 0.00001 0.00011 0.00020 0.00031 1.79052 R9 2.25122 0.00540 0.00007 0.00257 0.00265 2.25387 R10 2.62379 0.00087 -0.00005 0.00059 0.00054 2.62433 R11 2.77766 0.00080 0.00005 -0.00044 -0.00039 2.77727 R12 2.58098 0.00050 0.00003 -0.00003 0.00000 2.58098 R13 1.88631 0.00012 -0.00002 0.00002 0.00000 1.88631 R14 2.26322 0.00213 0.00015 0.00044 0.00059 2.26381 R15 2.59231 0.00093 -0.00013 0.00099 0.00086 2.59317 R16 2.60431 0.00006 0.00002 -0.00070 -0.00068 2.60362 R17 2.52453 -0.00017 -0.00000 0.00025 0.00025 2.52478 R18 2.02015 0.00049 0.00006 0.00038 0.00043 2.02058 R19 2.81401 -0.00064 0.00003 -0.00138 -0.00135 2.81266 R20 2.62630 -0.00090 0.00006 0.00073 0.00079 2.62709 R21 2.63044 -0.00011 0.00023 -0.00048 -0.00024 2.63020 R22 2.63124 0.00015 -0.00011 0.00052 0.00041 2.63165 R23 2.03279 0.00059 0.00002 0.00041 0.00043 2.03322 R24 2.62837 -0.00078 0.00008 -0.00006 0.00003 2.62840 R25 2.63775 -0.00041 -0.00038 -0.00022 -0.00061 2.63714 R26 2.61512 -0.00006 0.00002 -0.00001 0.00001 2.61513 R27 2.03365 0.00014 -0.00003 -0.00012 -0.00014 2.03351 R28 2.61241 0.00005 0.00008 0.00081 0.00089 2.61330 R29 2.03237 0.00012 -0.00003 -0.00002 -0.00005 2.03231 R30 2.02688 -0.00030 -0.00010 -0.00015 -0.00025 2.02663 R31 1.88417 -0.00047 -0.00004 0.00004 -0.00000 1.88416 R32 1.88408 -0.00036 -0.00004 0.00016 0.00013 1.88421 A1 1.95179 0.00038 -0.00008 -0.00064 -0.00072 1.95107 A2 1.94847 0.00042 0.00000 -0.00043 -0.00042 1.94805 A3 1.92416 -0.00015 -0.00015 0.00227 0.00211 1.92628 A4 1.85287 -0.00082 0.00012 -0.00222 -0.00211 1.85076 A5 1.93263 0.00015 -0.00004 0.00026 0.00022 1.93285 A6 1.85033 -0.00000 0.00017 0.00066 0.00084 1.85117 A7 1.92319 0.00012 -0.00008 0.00016 0.00008 1.92327 A8 1.92316 0.00008 -0.00001 0.00043 0.00042 1.92358 A9 1.93066 -0.00003 -0.00004 -0.00057 -0.00060 1.93006 A10 1.88656 -0.00010 0.00009 -0.00004 0.00005 1.88661 A11 1.90736 -0.00005 0.00003 -0.00016 -0.00013 1.90723 A12 1.89206 -0.00003 0.00001 0.00020 0.00020 1.89226 A13 1.91054 -0.00029 -0.00009 -0.00133 -0.00142 1.90912 A14 2.08926 0.00010 0.00015 0.00041 0.00057 2.08982 A15 2.20719 0.00061 -0.00020 -0.00008 -0.00028 2.20691 A16 1.98673 -0.00072 0.00005 -0.00033 -0.00028 1.98645 A17 2.24259 0.00059 -0.00023 0.00012 -0.00011 2.24248 A18 2.02660 -0.00025 0.00012 -0.00008 0.00003 2.02664 A19 2.01336 -0.00034 0.00009 0.00011 0.00020 2.01355 A20 2.13631 0.00013 -0.00003 0.00013 0.00009 2.13641 A21 1.99643 -0.00054 0.00022 -0.00002 0.00020 1.99663 A22 2.15041 0.00041 -0.00018 -0.00014 -0.00032 2.15009 A23 2.05663 0.00026 -0.00011 0.00086 0.00075 2.05737 A24 2.10963 -0.00041 0.00008 -0.00053 -0.00046 2.10917 A25 2.11524 0.00016 -0.00003 -0.00008 -0.00012 2.11512 A26 2.17259 0.00012 -0.00012 -0.00000 -0.00012 2.17247 A27 1.99184 0.00020 0.00008 0.00068 0.00076 1.99259 A28 2.11873 -0.00032 0.00004 -0.00068 -0.00064 2.11809 A29 2.05195 0.00039 0.00009 0.00048 0.00057 2.05253 A30 2.10029 0.00213 0.00024 0.00274 0.00298 2.10327 A31 2.13093 -0.00252 -0.00033 -0.00322 -0.00355 2.12738 A32 2.09582 -0.00251 -0.00023 -0.00260 -0.00284 2.09298 A33 2.10292 0.00227 0.00025 0.00311 0.00336 2.10628 A34 2.08418 0.00024 -0.00000 -0.00050 -0.00050 2.08367 A35 2.11482 0.00018 -0.00003 0.00009 0.00006 2.11488 A36 2.09060 -0.00041 -0.00018 -0.00064 -0.00083 2.08977 A37 2.07717 0.00024 0.00021 0.00065 0.00086 2.07803 A38 2.07466 -0.00020 0.00009 0.00044 0.00053 2.07519 A39 2.09968 0.00020 -0.00016 -0.00005 -0.00021 2.09947 A40 2.10777 0.00000 0.00006 -0.00040 -0.00034 2.10743 A41 2.09276 0.00010 -0.00000 -0.00071 -0.00071 2.09205 A42 2.09121 -0.00002 -0.00003 0.00116 0.00113 2.09234 A43 2.09906 -0.00008 0.00003 -0.00045 -0.00041 2.09865 A44 2.11591 0.00012 -0.00002 0.00047 0.00045 2.11635 A45 2.08131 -0.00009 0.00005 -0.00078 -0.00073 2.08058 A46 2.08596 -0.00002 -0.00002 0.00031 0.00029 2.08625 A47 2.08390 -0.00043 -0.00003 0.00020 0.00017 2.08407 A48 2.09887 0.00025 0.00002 0.00006 0.00009 2.09896 A49 2.10035 0.00018 0.00000 -0.00025 -0.00025 2.10011 A50 2.00726 -0.00029 0.00001 -0.00576 -0.00579 2.00147 A51 2.00431 -0.00018 -0.00005 -0.00415 -0.00425 2.00006 A52 1.94713 -0.00034 -0.00003 -0.00399 -0.00408 1.94305 D1 -3.12792 0.00029 -0.00089 0.00277 0.00187 -3.12605 D2 1.07495 0.00029 -0.00095 0.00245 0.00150 1.07645 D3 -1.01692 0.00029 -0.00093 0.00230 0.00136 -1.01556 D4 -1.05476 -0.00021 -0.00079 -0.00078 -0.00157 -1.05633 D5 -3.13508 -0.00022 -0.00085 -0.00109 -0.00194 -3.13702 D6 1.05624 -0.00021 -0.00083 -0.00125 -0.00208 1.05416 D7 0.99708 -0.00005 -0.00067 0.00123 0.00056 0.99764 D8 -1.08324 -0.00006 -0.00073 0.00092 0.00019 -1.08305 D9 3.10808 -0.00005 -0.00071 0.00076 0.00005 3.10813 D10 -1.08114 0.00004 -0.00033 0.00267 0.00235 -1.07879 D11 3.07303 -0.00016 -0.00037 0.00503 0.00466 3.07770 D12 1.07228 0.00022 -0.00062 0.00534 0.00472 1.07700 D13 1.59542 0.00004 -0.00093 0.00980 0.00887 1.60429 D14 -1.48459 -0.00007 0.00053 0.00527 0.00580 -1.47878 D15 -2.55664 0.00021 -0.00094 0.00732 0.00637 -2.55026 D16 0.64654 0.00011 0.00052 0.00278 0.00330 0.64985 D17 -0.50038 -0.00002 -0.00085 0.00688 0.00602 -0.49435 D18 2.70281 -0.00012 0.00061 0.00234 0.00295 2.70576 D19 3.10660 0.00005 -0.00044 0.00237 0.00193 3.10853 D20 0.00531 -0.00002 0.00043 -0.00246 -0.00202 0.00329 D21 -0.03303 0.00011 -0.00090 0.00334 0.00244 -0.03059 D22 -3.13432 0.00004 -0.00003 -0.00148 -0.00151 -3.13583 D23 -3.11857 -0.00006 -0.00011 0.00036 0.00025 -3.11833 D24 0.02836 0.00008 -0.00036 -0.00050 -0.00086 0.02750 D25 0.02090 -0.00013 0.00038 -0.00069 -0.00031 0.02060 D26 -3.11534 0.00001 0.00014 -0.00155 -0.00141 -3.11676 D27 -3.09404 0.00001 0.00080 -0.00164 -0.00085 -3.09489 D28 0.03983 -0.00008 0.00109 -0.00527 -0.00418 0.03564 D29 0.00751 0.00009 -0.00007 0.00315 0.00307 0.01058 D30 3.14138 -0.00001 0.00022 -0.00048 -0.00026 3.14112 D31 -3.11449 -0.00002 0.00070 0.00007 0.00076 -3.11372 D32 -0.03469 0.00006 -0.00077 0.00460 0.00383 -0.03086 D33 0.01931 -0.00011 0.00100 -0.00359 -0.00260 0.01671 D34 3.09911 -0.00003 -0.00047 0.00094 0.00047 3.09958 D35 3.10736 0.00003 -0.00111 0.00206 0.00095 3.10830 D36 -0.04135 -0.00010 -0.00124 0.00068 -0.00056 -0.04191 D37 0.02944 -0.00008 0.00040 -0.00266 -0.00226 0.02718 D38 -3.11927 -0.00020 0.00027 -0.00404 -0.00377 -3.12304 D39 -0.02140 0.00011 -0.00019 0.00052 0.00033 -0.02107 D40 3.11475 -0.00002 0.00006 0.00141 0.00147 3.11622 D41 3.12780 0.00025 -0.00006 0.00199 0.00194 3.12974 D42 -0.01924 0.00011 0.00020 0.00289 0.00308 -0.01616 D43 2.31078 0.00032 -0.00013 -0.00289 -0.00303 2.30775 D44 -0.85626 0.00017 0.00028 -0.00250 -0.00222 -0.85848 D45 -0.82522 0.00046 -0.00039 -0.00380 -0.00419 -0.82942 D46 2.29093 0.00031 0.00003 -0.00341 -0.00339 2.28754 D47 3.09762 0.00001 0.00019 -0.00005 0.00014 3.09776 D48 -0.08130 0.00017 0.00011 0.00287 0.00297 -0.07832 D49 -0.01881 0.00012 -0.00022 -0.00049 -0.00071 -0.01952 D50 3.08546 0.00029 -0.00031 0.00243 0.00212 3.08758 D51 -3.10511 0.00008 -0.00021 0.00106 0.00085 -3.10426 D52 0.04807 0.00010 -0.00026 0.00021 -0.00005 0.04801 D53 0.01121 -0.00011 0.00020 0.00142 0.00162 0.01283 D54 -3.11880 -0.00008 0.00015 0.00057 0.00072 -3.11808 D55 0.01171 -0.00005 0.00002 -0.00043 -0.00042 0.01130 D56 3.10380 -0.00006 -0.00008 -0.00068 -0.00076 3.10304 D57 -3.09284 -0.00020 0.00011 -0.00330 -0.00319 -3.09604 D58 -0.00076 -0.00021 0.00001 -0.00355 -0.00354 -0.00429 D59 0.00285 -0.00004 0.00022 0.00042 0.00064 0.00349 D60 3.12557 0.00001 0.00013 0.00095 0.00108 3.12665 D61 -3.08900 -0.00004 0.00032 0.00066 0.00098 -3.08802 D62 0.03372 0.00002 0.00023 0.00119 0.00142 0.03514 D63 0.45226 0.00056 -0.00300 0.02472 0.02170 0.47396 D64 2.74761 -0.00044 -0.00309 0.00847 0.00541 2.75301 D65 -2.73979 0.00054 -0.00309 0.02449 0.02138 -2.71841 D66 -0.44445 -0.00045 -0.00318 0.00824 0.00508 -0.43936 D67 -0.01031 0.00006 -0.00025 0.00053 0.00028 -0.01003 D68 3.13564 0.00003 -0.00017 -0.00159 -0.00176 3.13388 D69 -3.13295 0.00000 -0.00016 -0.00002 -0.00018 -3.13313 D70 0.01301 -0.00003 -0.00008 -0.00214 -0.00222 0.01079 D71 0.00320 0.00002 0.00003 -0.00146 -0.00142 0.00177 D72 3.13320 -0.00001 0.00009 -0.00060 -0.00052 3.13268 D73 3.14041 0.00005 -0.00004 0.00066 0.00062 3.14103 D74 -0.01277 0.00003 0.00001 0.00152 0.00153 -0.01125 Item Value Threshold Converged? Maximum Force 0.005396 0.000450 NO RMS Force 0.000661 0.000300 NO Maximum Displacement 0.028871 0.001800 NO RMS Displacement 0.007511 0.001200 NO Predicted change in Energy=-3.928443D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 6.844467 -5.006363 2.234923 2 6 0 6.996760 -4.550739 3.677611 3 8 0 6.513611 -6.361380 2.151125 4 8 0 2.886639 -2.159991 -0.204881 5 6 0 3.693643 -2.850483 0.337788 6 7 0 5.038553 -2.508026 0.287515 7 6 0 6.099451 -3.142458 0.868363 8 8 0 7.218878 -2.722788 0.791793 9 7 0 5.770870 -4.285448 1.552956 10 6 0 4.462346 -4.704371 1.655607 11 6 0 3.422457 -4.080899 1.094396 12 1 0 7.743904 -4.797888 1.678746 13 1 0 7.237386 -3.495072 3.712987 14 1 0 7.802339 -5.096866 4.160740 15 1 0 5.261237 -1.674252 -0.214103 16 1 0 4.332432 -5.597967 2.228225 17 6 0 2.033768 -4.602465 1.216195 18 1 0 6.081590 -4.728188 4.232214 19 1 0 7.210033 -6.879246 2.531354 20 6 0 1.774462 -5.946932 0.975745 21 6 0 0.494794 -6.473511 1.132350 22 6 0 -0.537128 -5.627046 1.523764 23 6 0 -0.281113 -4.285340 1.745956 24 6 0 0.990933 -3.763420 1.597931 25 1 0 2.565782 -6.589920 0.632216 26 1 0 -1.534791 -6.014331 1.636174 27 1 0 -1.088280 -3.638942 2.041345 28 1 0 1.170942 -2.719639 1.766036 29 7 0 0.245434 -7.815465 0.841762 30 1 0 1.034285 -8.416810 0.942856 31 1 0 -0.559683 -8.194756 1.291310 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.520571 0.000000 3 O 1.397340 2.417026 0.000000 4 O 5.451503 6.138609 6.029706 0.000000 5 C 4.263171 4.995585 4.854565 1.192696 0.000000 6 N 3.646288 4.415881 4.527381 2.234796 1.388735 7 C 2.428307 3.268072 3.489765 3.526933 2.480860 8 O 2.727182 3.423256 3.947725 4.480893 3.556643 9 N 1.461988 2.467255 2.284505 3.990783 2.801897 10 C 2.470083 3.245822 2.683078 3.523938 2.400927 11 C 3.723901 4.435019 3.984030 2.380149 1.469668 12 H 1.077859 2.148201 2.044815 5.839485 4.689901 13 H 2.150130 1.083321 3.343499 6.005092 4.936150 14 H 2.152784 1.086565 2.701549 7.200554 6.045046 15 H 4.428014 5.141173 5.397399 2.423787 2.036039 16 H 2.580767 3.208746 2.312203 4.453089 3.395655 17 C 4.933940 5.540084 4.902740 2.951699 2.568312 18 H 2.156046 1.084716 2.680464 6.040791 4.939091 19 H 1.931114 2.604099 0.947504 6.960609 5.779936 20 C 5.308027 6.043329 4.900287 4.119677 3.698411 21 C 6.609580 7.242304 6.105460 5.110338 4.897989 22 C 7.441703 7.909296 7.116582 5.170190 5.197621 23 C 7.178639 7.534532 7.116346 4.284568 4.454261 24 C 6.017850 6.404287 6.128245 3.068357 3.118663 25 H 4.835646 5.750327 4.236115 4.519729 3.916906 26 H 8.460879 8.893646 8.072323 6.147720 6.247581 27 H 8.052067 8.299193 8.075423 4.799251 5.137175 28 H 6.134969 6.399000 6.477243 2.672328 2.901903 29 N 7.306106 8.017536 6.566493 6.328966 6.065903 30 H 6.859942 7.614230 5.975594 6.625428 6.198572 31 H 8.116508 8.721991 7.357448 7.108735 6.896466 6 7 8 9 10 6 N 0.000000 7 C 1.365794 0.000000 8 O 2.248164 1.197959 0.000000 9 N 2.301491 1.372245 2.262300 0.000000 10 C 2.650966 2.395712 3.503044 1.377778 0.000000 11 C 2.395152 2.845709 4.043371 2.401492 1.336055 12 H 3.807614 2.470101 2.316976 2.042372 3.282973 13 H 4.188435 3.084010 3.021612 2.727837 3.660063 14 H 5.416870 4.190379 4.162508 3.403792 4.193483 15 H 0.998192 2.007477 2.437953 3.193833 3.649064 16 H 3.716544 3.316791 4.319903 2.061019 1.069244 17 C 3.778605 4.333864 5.531607 3.765613 2.470112 18 H 4.645180 3.718918 4.141443 2.733311 3.043258 19 H 5.371937 4.238221 4.505806 3.123498 3.612035 20 C 4.791036 5.155786 6.330135 4.366346 3.038238 21 C 6.089709 6.525165 7.706959 5.727261 4.375514 22 C 6.507289 7.116664 8.314212 6.449153 5.085612 23 C 5.795234 6.541249 7.720225 6.055060 4.762788 24 C 4.435812 5.197577 6.365538 4.808569 3.597140 25 H 4.784901 4.942426 6.052395 4.053510 2.863491 26 H 7.571123 8.192609 9.390099 7.507906 6.138568 27 H 6.472478 7.299716 8.450420 6.906840 5.665101 28 H 4.145989 5.027404 6.125904 4.863795 3.845087 29 N 7.172871 7.490474 8.635206 6.595245 5.303168 30 H 7.167801 7.313019 8.407967 6.314715 5.103119 31 H 8.042807 8.369508 9.523548 7.444935 6.126685 11 12 13 14 15 11 C 0.000000 12 H 4.419327 0.000000 13 H 4.664107 2.468203 0.000000 14 H 5.442244 2.500618 1.756530 0.000000 15 H 3.299278 4.416290 4.758423 6.108251 0.000000 16 H 2.101218 3.546857 3.881423 4.003244 4.714148 17 C 1.488396 5.732172 5.876898 6.495474 4.586583 18 H 4.163636 3.047678 1.768060 1.761252 5.456119 19 H 4.923548 2.311711 3.584639 2.486484 6.198976 20 C 2.492397 6.119539 6.583893 6.870378 5.641732 21 C 3.781169 7.460286 7.809823 8.029104 6.896724 22 C 4.272381 8.323882 8.353506 8.762501 7.229509 23 C 3.766000 8.041650 7.811630 8.475373 6.432516 24 C 2.503327 6.832223 6.600276 7.398737 5.087591 25 H 2.691224 5.578491 6.394773 6.488545 5.669703 26 H 5.348457 9.358191 9.360070 9.715821 8.273199 27 H 4.630203 8.915274 8.493044 9.255294 7.018790 28 H 2.715410 6.894242 6.418229 7.440513 4.663079 29 N 4.909611 8.126092 8.706154 8.689833 7.999227 30 H 4.952419 7.658794 8.389016 8.196546 8.041628 31 H 5.728877 8.979888 9.420501 9.367709 8.869406 16 17 18 19 20 16 H 0.000000 17 C 2.701682 0.000000 18 H 2.798578 5.049459 0.000000 19 H 3.164514 5.805781 2.965359 0.000000 20 C 2.869441 1.390196 5.535456 5.730145 0.000000 21 C 4.085950 2.424105 6.623262 6.871410 1.392610 22 C 4.920338 2.784577 7.207708 7.912126 2.397102 23 C 4.820828 2.395807 6.845552 7.966334 2.753090 24 C 3.863735 1.391842 5.812487 7.018322 2.401824 25 H 2.579199 2.138702 5.365346 5.025883 1.075934 26 H 5.911700 3.860617 8.148794 8.832971 3.375184 27 H 5.766873 3.369931 7.575842 8.921977 3.828526 28 H 4.300397 2.142856 5.850706 7.372833 3.377013 29 N 4.852126 3.696174 7.422072 7.227508 2.418118 30 H 4.525022 3.952582 7.064070 6.559520 2.578612 31 H 5.617287 4.431273 8.048137 7.977266 3.255845 21 22 23 24 25 21 C 0.000000 22 C 1.390888 0.000000 23 C 2.401382 1.383867 0.000000 24 C 2.794193 2.411135 1.382901 0.000000 25 H 2.133700 3.368981 3.828358 3.376664 0.000000 26 H 2.141005 1.076085 2.138497 3.383393 4.260744 27 H 3.371524 2.127021 1.075454 2.129610 4.903681 28 H 3.866560 3.380712 2.135482 1.072446 4.267341 29 N 1.395515 2.422128 3.681929 4.188869 2.632467 30 H 2.025678 3.254162 4.409568 4.699472 2.404061 31 H 2.024815 2.578309 3.945610 4.704802 3.574694 26 27 28 29 30 26 H 0.000000 27 H 2.450716 0.000000 28 H 4.265307 2.454586 0.000000 29 N 2.654125 4.545452 5.261015 0.000000 30 H 3.585073 5.342282 5.757956 0.997056 0.000000 31 H 2.413301 4.647301 5.761712 0.997080 1.646652 31 31 H 0.000000 Stoichiometry C12H13N3O3 Framework group C1[X(C12H13N3O3)] Deg. of freedom 87 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 -3.026334 1.443265 0.081383 2 6 0 -3.408844 1.632824 1.540797 3 8 0 -2.344701 2.553217 -0.424525 4 8 0 0.225324 -2.901335 -0.438280 5 6 0 -0.412333 -1.899188 -0.330481 6 7 0 -1.791383 -1.939760 -0.489097 7 6 0 -2.690953 -0.918910 -0.370636 8 8 0 -3.871455 -1.086806 -0.486095 9 7 0 -2.129191 0.302687 -0.096448 10 6 0 -0.769198 0.439960 0.076316 11 6 0 0.111481 -0.558923 -0.031766 12 1 0 -3.901131 1.229846 -0.511039 13 1 0 -3.921008 0.752727 1.910528 14 1 0 -4.078353 2.482106 1.646166 15 1 0 -2.184644 -2.835362 -0.688173 16 1 0 -0.455083 1.436635 0.302711 17 6 0 1.574026 -0.339289 0.135696 18 1 0 -2.526965 1.814510 2.145685 19 1 0 -2.908433 3.313705 -0.384187 20 6 0 2.196706 0.715056 -0.522537 21 6 0 3.552964 0.975969 -0.344075 22 6 0 4.290584 0.152289 0.499748 23 6 0 3.673265 -0.907436 1.140831 24 6 0 2.324870 -1.162437 0.969894 25 1 0 1.632950 1.324223 -1.207174 26 1 0 5.342616 0.331097 0.638364 27 1 0 4.255233 -1.541878 1.785347 28 1 0 1.863427 -1.992781 1.467628 29 7 0 4.169456 2.010540 -1.049102 30 1 0 3.561319 2.756060 -1.310811 31 1 0 5.007144 2.355150 -0.632339 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7216977 0.2542207 0.2058055 Standard basis: 6-31G(d) (6D, 7F) There are 296 symmetry adapted cartesian basis functions of A symmetry. There are 296 symmetry adapted basis functions of A symmetry. 296 basis functions, 556 primitive gaussians, 296 cartesian basis functions 65 alpha electrons 65 beta electrons nuclear repulsion energy 1296.8564433071 Hartrees. NAtoms= 31 NActive= 31 NUniq= 31 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= 296 RedAO= T EigKep= 3.95D-04 NBF= 296 NBsUse= 296 1.00D-06 EigRej= -1.00D+00 NBFU= 296 Initial guess from the checkpoint file: "gau.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 0.000764 -0.000335 0.000445 Ang= 0.11 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -849.967975767 A.U. after 11 cycles NFock= 11 Conv=0.74D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000030764 -0.000211452 0.000276195 2 6 0.000315856 0.000244060 0.000112081 3 8 -0.000073735 -0.000214386 -0.000317436 4 8 -0.001579882 0.001721530 -0.001290186 5 6 0.001211526 -0.001030878 0.000721802 6 7 -0.000309754 -0.000565947 0.000407644 7 6 -0.000104224 0.000011101 -0.000046054 8 8 0.001319913 0.000589968 -0.000254682 9 7 -0.000168814 -0.000201055 -0.000001739 10 6 -0.000471350 -0.000461163 -0.000133986 11 6 0.000143241 -0.000077438 -0.000156238 12 1 -0.000148945 0.000192752 0.000082551 13 1 -0.000011860 -0.000148143 0.000103077 14 1 -0.000105924 0.000134185 -0.000011764 15 1 0.000090434 0.000093400 -0.000053112 16 1 -0.000182454 -0.000326656 -0.000074180 17 6 -0.000774258 -0.000445832 0.000195761 18 1 0.000094921 0.000011271 -0.000009122 19 1 -0.000132874 0.000041803 -0.000015287 20 6 0.000122498 0.001172235 0.000421348 21 6 -0.000544745 0.000479213 0.000554133 22 6 0.001198691 0.000077427 -0.000259166 23 6 0.000356200 -0.000227005 -0.000253609 24 6 -0.000422699 0.000005692 0.000161968 25 1 0.000447225 -0.000171912 0.000159286 26 1 -0.000146438 -0.000125545 0.000006054 27 1 -0.000051662 0.000135553 0.000091180 28 1 -0.000029298 -0.000118721 -0.000034916 29 7 -0.000043424 -0.000211632 -0.000995883 30 1 -0.000454094 -0.000183949 0.000380040 31 1 0.000486692 -0.000188476 0.000234242 ------------------------------------------------------------------- Cartesian Forces: Max 0.001721530 RMS 0.000481369 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002652660 RMS 0.000414088 Search for a local minimum. Step number 54 out of a maximum of 168 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 48 49 50 51 52 53 54 DE= -5.54D-05 DEPred=-3.93D-05 R= 1.41D+00 TightC=F SS= 1.41D+00 RLast= 4.01D-02 DXNew= 6.0000D-01 1.2043D-01 Trust test= 1.41D+00 RLast= 4.01D-02 DXMaxT set to 3.57D-01 ITU= 1 1 1 0 0 1 -1 1 -1 0 0 -1 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 -1 1 1 0 1 1 0 Eigenvalues --- 0.00256 0.00285 0.00717 0.00795 0.01214 Eigenvalues --- 0.01332 0.01354 0.01503 0.01603 0.01727 Eigenvalues --- 0.01884 0.01909 0.01962 0.02048 0.02196 Eigenvalues --- 0.02231 0.02288 0.02340 0.02401 0.02463 Eigenvalues --- 0.02696 0.03104 0.03209 0.04921 0.05546 Eigenvalues --- 0.05641 0.05960 0.06981 0.08234 0.12573 Eigenvalues --- 0.15241 0.15437 0.15836 0.15943 0.15986 Eigenvalues --- 0.16006 0.16053 0.16097 0.16127 0.16440 Eigenvalues --- 0.16695 0.18636 0.19685 0.20784 0.21689 Eigenvalues --- 0.23085 0.23356 0.23963 0.24568 0.24682 Eigenvalues --- 0.24891 0.25155 0.25906 0.27422 0.27863 Eigenvalues --- 0.31320 0.31930 0.33122 0.33660 0.33739 Eigenvalues --- 0.33792 0.33931 0.36186 0.36973 0.37229 Eigenvalues --- 0.38327 0.38369 0.39037 0.39147 0.39615 Eigenvalues --- 0.40835 0.41082 0.43164 0.44111 0.45337 Eigenvalues --- 0.48077 0.48697 0.48831 0.50931 0.51222 Eigenvalues --- 0.53583 0.56159 0.58807 0.59844 0.67018 Eigenvalues --- 0.85301 1.01946 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 54 53 RFO step: Lambda=-1.13024557D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.23834 -0.23834 Iteration 1 RMS(Cart)= 0.02841888 RMS(Int)= 0.00015861 Iteration 2 RMS(Cart)= 0.00031577 RMS(Int)= 0.00000572 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000572 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87346 0.00029 -0.00001 0.00111 0.00110 2.87457 R2 2.64059 0.00024 0.00007 0.00160 0.00168 2.64227 R3 2.76276 0.00001 -0.00024 -0.00094 -0.00119 2.76157 R4 2.03686 -0.00013 0.00001 -0.00029 -0.00028 2.03658 R5 2.04718 -0.00014 0.00006 -0.00008 -0.00002 2.04716 R6 2.05331 -0.00015 0.00003 -0.00021 -0.00018 2.05313 R7 2.04982 -0.00009 -0.00000 -0.00024 -0.00024 2.04958 R8 1.79052 -0.00013 0.00007 0.00008 0.00016 1.79068 R9 2.25387 0.00265 0.00063 0.00230 0.00293 2.25680 R10 2.62433 0.00040 0.00013 -0.00036 -0.00023 2.62410 R11 2.77727 0.00053 -0.00009 -0.00060 -0.00069 2.77658 R12 2.58098 0.00043 0.00000 0.00010 0.00010 2.58108 R13 1.88631 0.00012 0.00000 0.00019 0.00019 1.88650 R14 2.26381 0.00146 0.00014 0.00124 0.00139 2.26520 R15 2.59317 0.00056 0.00020 0.00110 0.00130 2.59447 R16 2.60362 0.00031 -0.00016 -0.00014 -0.00030 2.60332 R17 2.52478 -0.00016 0.00006 0.00052 0.00058 2.52536 R18 2.02058 0.00026 0.00010 0.00008 0.00018 2.02076 R19 2.81266 -0.00015 -0.00032 -0.00045 -0.00077 2.81189 R20 2.62709 -0.00105 0.00019 -0.00008 0.00011 2.62720 R21 2.63020 -0.00017 -0.00006 0.00050 0.00044 2.63064 R22 2.63165 -0.00021 0.00010 0.00019 0.00029 2.63194 R23 2.03322 0.00038 0.00010 0.00046 0.00056 2.03378 R24 2.62840 -0.00074 0.00001 -0.00136 -0.00135 2.62705 R25 2.63714 0.00064 -0.00014 0.00218 0.00204 2.63918 R26 2.61513 -0.00006 0.00000 0.00042 0.00042 2.61555 R27 2.03351 0.00018 -0.00003 0.00021 0.00018 2.03368 R28 2.61330 -0.00046 0.00021 -0.00028 -0.00006 2.61324 R29 2.03231 0.00015 -0.00001 0.00016 0.00014 2.03246 R30 2.02663 -0.00013 -0.00006 -0.00042 -0.00048 2.02615 R31 1.88416 -0.00021 -0.00000 -0.00010 -0.00010 1.88407 R32 1.88421 -0.00022 0.00003 -0.00022 -0.00019 1.88402 A1 1.95107 0.00030 -0.00017 0.00133 0.00116 1.95223 A2 1.94805 0.00033 -0.00010 0.00090 0.00080 1.94885 A3 1.92628 -0.00023 0.00050 -0.00151 -0.00100 1.92527 A4 1.85076 -0.00042 -0.00050 0.00063 0.00013 1.85089 A5 1.93285 0.00008 0.00005 0.00008 0.00013 1.93298 A6 1.85117 -0.00009 0.00020 -0.00148 -0.00128 1.84989 A7 1.92327 0.00013 0.00002 0.00038 0.00040 1.92367 A8 1.92358 0.00007 0.00010 0.00090 0.00100 1.92458 A9 1.93006 0.00001 -0.00014 -0.00042 -0.00057 1.92949 A10 1.88661 -0.00011 0.00001 -0.00048 -0.00047 1.88614 A11 1.90723 -0.00007 -0.00003 -0.00034 -0.00037 1.90685 A12 1.89226 -0.00005 0.00005 -0.00005 -0.00001 1.89225 A13 1.90912 0.00006 -0.00034 -0.00020 -0.00054 1.90858 A14 2.08982 -0.00008 0.00013 0.00048 0.00061 2.09043 A15 2.20691 0.00058 -0.00007 0.00027 0.00020 2.20711 A16 1.98645 -0.00050 -0.00007 -0.00074 -0.00081 1.98564 A17 2.24248 0.00061 -0.00003 0.00184 0.00180 2.24428 A18 2.02664 -0.00024 0.00001 -0.00098 -0.00098 2.02565 A19 2.01355 -0.00036 0.00005 -0.00063 -0.00060 2.01296 A20 2.13641 0.00008 0.00002 0.00035 0.00037 2.13678 A21 1.99663 -0.00053 0.00005 -0.00131 -0.00127 1.99537 A22 2.15009 0.00045 -0.00008 0.00095 0.00087 2.15096 A23 2.05737 0.00010 0.00018 0.00121 0.00138 2.05875 A24 2.10917 -0.00021 -0.00011 -0.00077 -0.00089 2.10828 A25 2.11512 0.00011 -0.00003 -0.00008 -0.00011 2.11501 A26 2.17247 0.00011 -0.00003 0.00047 0.00044 2.17291 A27 1.99259 0.00012 0.00018 0.00037 0.00053 1.99313 A28 2.11809 -0.00024 -0.00015 -0.00091 -0.00108 2.11701 A29 2.05253 0.00020 0.00014 -0.00003 0.00011 2.05263 A30 2.10327 0.00135 0.00071 0.00487 0.00558 2.10885 A31 2.12738 -0.00156 -0.00085 -0.00484 -0.00568 2.12170 A32 2.09298 -0.00171 -0.00068 -0.00435 -0.00503 2.08794 A33 2.10628 0.00135 0.00080 0.00491 0.00571 2.11199 A34 2.08367 0.00036 -0.00012 -0.00055 -0.00067 2.08300 A35 2.11488 0.00021 0.00001 0.00091 0.00092 2.11580 A36 2.08977 -0.00026 -0.00020 -0.00030 -0.00050 2.08927 A37 2.07803 0.00006 0.00020 -0.00043 -0.00023 2.07780 A38 2.07519 -0.00043 0.00013 -0.00058 -0.00045 2.07473 A39 2.09947 0.00014 -0.00005 -0.00143 -0.00149 2.09798 A40 2.10743 0.00029 -0.00008 0.00185 0.00177 2.10920 A41 2.09205 0.00032 -0.00017 0.00023 0.00006 2.09211 A42 2.09234 -0.00023 0.00027 0.00029 0.00056 2.09289 A43 2.09865 -0.00010 -0.00010 -0.00047 -0.00057 2.09808 A44 2.11635 -0.00001 0.00011 0.00041 0.00052 2.11687 A45 2.08058 0.00008 -0.00017 0.00017 -0.00001 2.08057 A46 2.08625 -0.00007 0.00007 -0.00058 -0.00051 2.08574 A47 2.08407 -0.00045 0.00004 -0.00039 -0.00036 2.08371 A48 2.09896 0.00023 0.00002 0.00087 0.00089 2.09986 A49 2.10011 0.00022 -0.00006 -0.00049 -0.00055 2.09956 A50 2.00147 0.00023 -0.00138 -0.00026 -0.00166 1.99981 A51 2.00006 -0.00005 -0.00101 -0.00143 -0.00247 1.99759 A52 1.94305 -0.00049 -0.00097 -0.00374 -0.00475 1.93830 D1 -3.12605 0.00008 0.00045 -0.00238 -0.00194 -3.12798 D2 1.07645 0.00009 0.00036 -0.00259 -0.00224 1.07421 D3 -1.01556 0.00010 0.00032 -0.00283 -0.00251 -1.01807 D4 -1.05633 -0.00002 -0.00037 -0.00009 -0.00046 -1.05679 D5 -3.13702 -0.00002 -0.00046 -0.00030 -0.00076 -3.13778 D6 1.05416 -0.00000 -0.00050 -0.00054 -0.00103 1.05313 D7 0.99764 -0.00007 0.00013 -0.00233 -0.00220 0.99544 D8 -1.08305 -0.00006 0.00005 -0.00254 -0.00250 -1.08555 D9 3.10813 -0.00005 0.00001 -0.00279 -0.00277 3.10536 D10 -1.07879 0.00014 0.00056 0.01102 0.01158 -1.06721 D11 3.07770 -0.00017 0.00111 0.00873 0.00984 3.08753 D12 1.07700 0.00012 0.00113 0.01008 0.01121 1.08821 D13 1.60429 -0.00009 0.00211 0.01549 0.01761 1.62190 D14 -1.47878 -0.00016 0.00138 0.00856 0.00994 -1.46884 D15 -2.55026 0.00021 0.00152 0.01806 0.01958 -2.53068 D16 0.64985 0.00014 0.00079 0.01113 0.01191 0.66176 D17 -0.49435 0.00006 0.00144 0.01775 0.01918 -0.47517 D18 2.70576 -0.00001 0.00070 0.01081 0.01152 2.71727 D19 3.10853 0.00002 0.00046 0.00649 0.00695 3.11549 D20 0.00329 -0.00002 -0.00048 -0.00143 -0.00191 0.00138 D21 -0.03059 0.00005 0.00058 0.00264 0.00322 -0.02737 D22 -3.13583 0.00002 -0.00036 -0.00528 -0.00564 -3.14147 D23 -3.11833 -0.00007 0.00006 -0.00314 -0.00307 -3.12140 D24 0.02750 0.00008 -0.00020 -0.00395 -0.00416 0.02334 D25 0.02060 -0.00011 -0.00007 0.00102 0.00095 0.02155 D26 -3.11676 0.00004 -0.00034 0.00021 -0.00013 -3.11689 D27 -3.09489 -0.00007 -0.00020 -0.00447 -0.00468 -3.09957 D28 0.03564 0.00001 -0.00100 -0.00576 -0.00676 0.02888 D29 0.01058 -0.00003 0.00073 0.00339 0.00412 0.01471 D30 3.14112 0.00005 -0.00006 0.00210 0.00204 -3.14003 D31 -3.11372 -0.00008 0.00018 -0.00166 -0.00149 -3.11521 D32 -0.03086 -0.00002 0.00091 0.00527 0.00618 -0.02468 D33 0.01671 -0.00000 -0.00062 -0.00297 -0.00359 0.01312 D34 3.09958 0.00006 0.00011 0.00397 0.00408 3.10366 D35 3.10830 0.00005 0.00023 0.00507 0.00528 3.11359 D36 -0.04191 -0.00004 -0.00013 -0.00362 -0.00377 -0.04568 D37 0.02718 -0.00002 -0.00054 -0.00214 -0.00268 0.02450 D38 -3.12304 -0.00011 -0.00090 -0.01083 -0.01173 -3.13477 D39 -0.02107 0.00009 0.00008 -0.00122 -0.00114 -0.02222 D40 3.11622 -0.00006 0.00035 -0.00037 -0.00002 3.11620 D41 3.12974 0.00019 0.00046 0.00805 0.00851 3.13825 D42 -0.01616 0.00004 0.00073 0.00890 0.00963 -0.00653 D43 2.30775 0.00034 -0.00072 0.02826 0.02754 2.33529 D44 -0.85848 0.00022 -0.00053 0.02871 0.02818 -0.83029 D45 -0.82942 0.00049 -0.00100 0.02739 0.02639 -0.80303 D46 2.28754 0.00037 -0.00081 0.02785 0.02704 2.31458 D47 3.09776 -0.00002 0.00003 0.00267 0.00270 3.10046 D48 -0.07832 0.00009 0.00071 0.00923 0.00994 -0.06838 D49 -0.01952 0.00010 -0.00017 0.00214 0.00197 -0.01755 D50 3.08758 0.00020 0.00051 0.00870 0.00921 3.09679 D51 -3.10426 0.00003 0.00020 -0.00434 -0.00414 -3.10840 D52 0.04801 0.00009 -0.00001 -0.00301 -0.00303 0.04498 D53 0.01283 -0.00012 0.00039 -0.00394 -0.00355 0.00928 D54 -3.11808 -0.00007 0.00017 -0.00262 -0.00244 -3.12053 D55 0.01130 -0.00001 -0.00010 0.00025 0.00014 0.01144 D56 3.10304 -0.00003 -0.00018 -0.00346 -0.00363 3.09940 D57 -3.09604 -0.00011 -0.00076 -0.00628 -0.00704 -3.10308 D58 -0.00429 -0.00013 -0.00084 -0.00998 -0.01082 -0.01511 D59 0.00349 -0.00005 0.00015 -0.00081 -0.00066 0.00283 D60 3.12665 -0.00000 0.00026 0.00194 0.00220 3.12885 D61 -3.08802 -0.00002 0.00023 0.00301 0.00324 -3.08478 D62 0.03514 0.00002 0.00034 0.00576 0.00610 0.04124 D63 0.47396 0.00029 0.00517 -0.00855 -0.00339 0.47057 D64 2.75301 -0.00025 0.00129 -0.01578 -0.01448 2.73853 D65 -2.71841 0.00025 0.00510 -0.01239 -0.00731 -2.72572 D66 -0.43936 -0.00029 0.00121 -0.01963 -0.01841 -0.45777 D67 -0.01003 0.00002 0.00007 -0.00103 -0.00097 -0.01100 D68 3.13388 0.00006 -0.00042 0.00134 0.00092 3.13480 D69 -3.13313 -0.00002 -0.00004 -0.00380 -0.00384 -3.13697 D70 0.01079 0.00002 -0.00053 -0.00143 -0.00196 0.00883 D71 0.00177 0.00006 -0.00034 0.00342 0.00308 0.00486 D72 3.13268 0.00001 -0.00012 0.00211 0.00198 3.13466 D73 3.14103 0.00002 0.00015 0.00105 0.00120 -3.14095 D74 -0.01125 -0.00003 0.00036 -0.00027 0.00010 -0.01115 Item Value Threshold Converged? Maximum Force 0.002653 0.000450 NO RMS Force 0.000414 0.000300 NO Maximum Displacement 0.099414 0.001800 NO RMS Displacement 0.028528 0.001200 NO Predicted change in Energy=-5.691998D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 6.836968 -5.011915 2.224733 2 6 0 6.983817 -4.583132 3.676798 3 8 0 6.507753 -6.366206 2.112682 4 8 0 2.888691 -2.133791 -0.197424 5 6 0 3.693996 -2.829400 0.344641 6 7 0 5.040096 -2.491738 0.297291 7 6 0 6.100262 -3.134360 0.870546 8 8 0 7.222084 -2.719240 0.792755 9 7 0 5.766880 -4.278985 1.551459 10 6 0 4.456969 -4.693786 1.650963 11 6 0 3.419030 -4.063699 1.092804 12 1 0 7.738300 -4.791429 1.676600 13 1 0 7.225018 -3.528519 3.733185 14 1 0 7.786623 -5.138383 4.153891 15 1 0 5.265763 -1.657891 -0.203069 16 1 0 4.323918 -5.594978 2.211002 17 6 0 2.031869 -4.587903 1.215719 18 1 0 6.065960 -4.769842 4.223618 19 1 0 7.198948 -6.890032 2.494485 20 6 0 1.785886 -5.938922 0.998800 21 6 0 0.509276 -6.474150 1.152363 22 6 0 -0.533312 -5.629739 1.516453 23 6 0 -0.290967 -4.281711 1.715927 24 6 0 0.978102 -3.751312 1.572882 25 1 0 2.587931 -6.582941 0.682202 26 1 0 -1.528665 -6.023347 1.628278 27 1 0 -1.106591 -3.636942 1.991239 28 1 0 1.146687 -2.703445 1.725045 29 7 0 0.275889 -7.823943 0.880217 30 1 0 1.071360 -8.413827 0.995464 31 1 0 -0.522541 -8.205494 1.339451 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521154 0.000000 3 O 1.398228 2.419183 0.000000 4 O 5.453378 6.146456 6.028892 0.000000 5 C 4.263377 5.000177 4.853060 1.194246 0.000000 6 N 3.646241 4.424143 4.523401 2.236384 1.388612 7 C 2.429355 3.279429 3.486226 3.529290 2.481873 8 O 2.730428 3.442175 3.943708 4.483470 3.558138 9 N 1.461360 2.467895 2.284810 3.993046 2.802598 10 C 2.468767 3.240558 2.686240 3.525565 2.400946 11 C 3.723261 4.433344 3.985210 2.381280 1.469302 12 H 1.077712 2.147888 2.045564 5.838982 4.688290 13 H 2.150924 1.083312 3.345589 6.016535 4.943594 14 H 2.153947 1.086471 2.703625 7.207722 6.049081 15 H 4.428587 5.153844 5.391982 2.424250 2.035404 16 H 2.579839 3.201164 2.318101 4.454235 3.395369 17 C 4.928170 5.529803 4.899024 2.958679 2.571726 18 H 2.156060 1.084590 2.683209 6.048919 4.943480 19 H 1.931611 2.601140 0.947586 6.960354 5.778863 20 C 5.279743 6.002361 4.870250 4.138376 3.706472 21 C 6.582385 7.201973 6.075821 5.130522 4.907042 22 C 7.429966 7.891116 7.104539 5.183544 5.204342 23 C 7.183281 7.540448 7.122157 4.287737 4.457528 24 C 6.028294 6.417710 6.140529 3.066057 3.120029 25 H 4.785587 5.682487 4.178308 4.545232 3.927645 26 H 8.447637 8.873162 8.058301 6.162375 6.255015 27 H 8.065060 8.318118 8.089615 4.797081 5.138974 28 H 6.161008 6.435422 6.504392 2.656119 2.900028 29 N 7.263812 7.957387 6.517676 6.353414 6.075833 30 H 6.806345 7.537965 5.915682 6.645639 6.203838 31 H 8.071248 8.656218 7.307935 7.131904 6.904435 6 7 8 9 10 6 N 0.000000 7 C 1.365847 0.000000 8 O 2.249069 1.198691 0.000000 9 N 2.301174 1.372935 2.264079 0.000000 10 C 2.649808 2.396096 3.504457 1.377617 0.000000 11 C 2.394109 2.846415 4.044852 2.401898 1.336364 12 H 3.804126 2.465515 2.311196 2.040773 3.282884 13 H 4.201686 3.100829 3.049765 2.729340 3.654531 14 H 5.424159 4.200032 4.179496 3.404494 4.189142 15 H 0.998292 2.007237 2.438302 3.193684 3.648047 16 H 3.715548 3.317659 4.322113 2.061304 1.069342 17 C 3.779795 4.334023 5.532552 3.762772 2.466121 18 H 4.653837 3.730827 4.160819 2.733281 3.035324 19 H 5.369664 4.236668 4.504656 3.123729 3.612960 20 C 4.792189 5.147413 6.321476 4.348464 3.018338 21 C 6.092544 6.518646 7.700030 5.711430 4.359195 22 C 6.511243 7.116770 8.315102 6.443460 5.079075 23 C 5.799721 6.548197 7.729133 6.060079 4.766227 24 C 4.439983 5.206768 6.376604 4.817810 3.605117 25 H 4.785312 4.925917 6.034550 4.021137 2.828552 26 H 7.575778 8.192737 9.390998 7.501578 6.131562 27 H 6.477864 7.310764 8.464359 6.917386 5.673262 28 H 4.152341 5.045172 6.146533 4.884531 3.863277 29 N 7.174251 7.477673 8.620630 6.570256 5.279522 30 H 7.163061 7.292340 8.384558 6.281238 5.072546 31 H 8.042141 8.354507 9.506686 7.417495 6.101200 11 12 13 14 15 11 C 0.000000 12 H 4.418880 0.000000 13 H 4.663001 2.467375 0.000000 14 H 5.440687 2.501935 1.756148 0.000000 15 H 3.298124 4.411989 4.778287 6.119776 0.000000 16 H 2.100953 3.548137 3.873458 3.996701 4.713328 17 C 1.487989 5.728628 5.867600 6.484834 4.588682 18 H 4.160153 3.047046 1.767717 1.761070 5.469928 19 H 4.923480 2.316025 3.582572 2.483397 6.195910 20 C 2.488465 6.099786 6.547600 6.826735 5.646349 21 C 3.778954 7.440777 7.774226 7.984562 6.903457 22 C 4.272349 8.315526 8.337908 8.741786 7.236132 23 C 3.768273 8.045525 7.818354 8.480862 6.437719 24 C 2.507227 6.840532 6.613661 7.412255 5.091213 25 H 2.684381 5.542982 6.335659 6.416056 5.675439 26 H 5.348517 9.348615 9.342472 9.692083 8.281020 27 H 4.633633 8.925465 8.512453 9.274732 7.024139 28 H 2.722785 6.914578 6.454416 7.477765 4.666647 29 N 4.905502 8.094315 8.653351 8.622082 8.005782 30 H 4.944152 7.617992 8.320388 8.111655 8.041900 31 H 5.722873 8.944887 9.361022 9.293570 8.874398 16 17 18 19 20 16 H 0.000000 17 C 2.694119 0.000000 18 H 2.786787 5.035320 0.000000 19 H 3.165963 5.799461 2.961211 0.000000 20 C 2.833609 1.390257 5.485001 5.695870 0.000000 21 C 4.055263 2.424919 6.573737 6.835640 1.392761 22 C 4.906760 2.784963 7.184605 7.895108 2.396297 23 C 4.823581 2.395731 6.851080 7.969211 2.752079 24 C 3.873085 1.392076 5.826672 7.028502 2.401609 25 H 2.515344 2.138696 5.284472 4.963886 1.076230 26 H 5.897101 3.861102 8.123139 8.813211 3.374851 27 H 5.776905 3.369821 7.596872 8.934083 3.827593 28 H 4.323415 2.143395 5.891699 7.399285 3.377028 29 N 4.808930 3.697023 7.350563 7.169853 2.418151 30 H 4.472424 3.950795 6.974642 6.489711 2.575987 31 H 5.573380 4.430269 7.970600 7.917446 3.253033 21 22 23 24 25 21 C 0.000000 22 C 1.390173 0.000000 23 C 2.400997 1.384089 0.000000 24 C 2.794725 2.411648 1.382867 0.000000 25 H 2.133938 3.368490 3.827832 3.376830 0.000000 26 H 2.140776 1.076178 2.138429 3.383651 4.260817 27 H 3.371126 2.127278 1.075531 2.129331 4.903262 28 H 3.866843 3.380695 2.134913 1.072193 4.267926 29 N 1.396593 2.423661 3.683360 4.190371 2.631507 30 H 2.025562 3.255387 4.410146 4.699059 2.397970 31 H 2.024154 2.581852 3.948599 4.705971 3.569270 26 27 28 29 30 26 H 0.000000 27 H 2.450473 0.000000 28 H 4.264812 2.453475 0.000000 29 N 2.656719 4.547153 5.262273 0.000000 30 H 3.588172 5.343563 5.757292 0.997005 0.000000 31 H 2.420221 4.651624 5.762599 0.996980 1.643853 31 31 H 0.000000 Stoichiometry C12H13N3O3 Framework group C1[X(C12H13N3O3)] Deg. of freedom 87 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 -3.014159 1.448457 0.082919 2 6 0 -3.381180 1.660141 1.543877 3 8 0 -2.332568 2.548235 -0.447141 4 8 0 0.213938 -2.916438 -0.433237 5 6 0 -0.419651 -1.910177 -0.322655 6 7 0 -1.799248 -1.943517 -0.477061 7 6 0 -2.694285 -0.918148 -0.362758 8 8 0 -3.876220 -1.080672 -0.478855 9 7 0 -2.125555 0.301147 -0.089234 10 6 0 -0.764522 0.431630 0.079267 11 6 0 0.111263 -0.571885 -0.029479 12 1 0 -3.896256 1.230369 -0.496568 13 1 0 -3.894963 0.788479 1.930914 14 1 0 -4.044234 2.514819 1.645388 15 1 0 -2.196687 -2.837117 -0.677330 16 1 0 -0.443074 1.428581 0.294330 17 6 0 1.573541 -0.350763 0.134719 18 1 0 -2.491975 1.843917 2.137068 19 1 0 -2.889145 3.313848 -0.402681 20 6 0 2.182395 0.723097 -0.504762 21 6 0 3.538879 0.989640 -0.335385 22 6 0 4.290980 0.151633 0.479887 23 6 0 3.687769 -0.927108 1.102909 24 6 0 2.338989 -1.186846 0.942761 25 1 0 1.605192 1.348573 -1.163463 26 1 0 5.342990 0.335138 0.613157 27 1 0 4.281047 -1.572210 1.726313 28 1 0 1.889357 -2.030742 1.427805 29 7 0 4.139594 2.043621 -1.027295 30 1 0 3.520864 2.787081 -1.269079 31 1 0 4.972030 2.393481 -0.604662 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7177055 0.2556487 0.2058326 Standard basis: 6-31G(d) (6D, 7F) There are 296 symmetry adapted cartesian basis functions of A symmetry. There are 296 symmetry adapted basis functions of A symmetry. 296 basis functions, 556 primitive gaussians, 296 cartesian basis functions 65 alpha electrons 65 beta electrons nuclear repulsion energy 1296.9371154902 Hartrees. NAtoms= 31 NActive= 31 NUniq= 31 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= 296 RedAO= T EigKep= 3.94D-04 NBF= 296 NBsUse= 296 1.00D-06 EigRej= -1.00D+00 NBFU= 296 Initial guess from the checkpoint file: "gau.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999999 -0.000662 -0.001082 0.000286 Ang= -0.15 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -849.968034698 A.U. after 12 cycles NFock= 12 Conv=0.58D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000329981 -0.000442010 0.000237987 2 6 -0.000025911 0.000011525 -0.000153612 3 8 0.000099683 0.000424540 -0.000009590 4 8 0.000498118 0.000283838 0.000184362 5 6 -0.000630965 -0.000106144 -0.000634198 6 7 -0.000264111 -0.000053882 -0.000038806 7 6 0.000739721 0.000166571 0.000535433 8 8 -0.000272860 -0.000038203 -0.000230557 9 7 -0.000025350 0.000129122 -0.000229602 10 6 -0.000122463 -0.000407498 -0.000989221 11 6 0.000152581 -0.000050595 0.001212136 12 1 -0.000057448 0.000027764 0.000063147 13 1 -0.000045342 -0.000107355 -0.000008591 14 1 -0.000065144 0.000043399 -0.000079232 15 1 0.000085392 0.000075713 0.000032263 16 1 -0.000024848 0.000133408 0.000404980 17 6 -0.000903287 -0.000762361 -0.000435445 18 1 0.000046548 0.000027814 0.000151493 19 1 -0.000184400 0.000035303 -0.000070043 20 6 -0.000234140 0.000816907 0.000775642 21 6 0.000477532 -0.000001858 -0.000195838 22 6 0.000551491 0.000298416 0.000060003 23 6 0.000433520 -0.000439965 0.000137500 24 6 -0.000191130 0.000087103 -0.000219762 25 1 0.000016059 0.000002650 -0.000328685 26 1 -0.000103501 -0.000108455 -0.000218595 27 1 -0.000013294 0.000071666 0.000082978 28 1 0.000060364 0.000003525 -0.000164049 29 7 -0.000248380 0.000175101 -0.000333596 30 1 -0.000125897 -0.000115268 0.000279587 31 1 0.000047480 -0.000180770 0.000181910 ------------------------------------------------------------------- Cartesian Forces: Max 0.001212136 RMS 0.000336057 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000686971 RMS 0.000180559 Search for a local minimum. Step number 55 out of a maximum of 168 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 48 49 50 51 52 53 54 55 DE= -5.89D-05 DEPred=-5.69D-05 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 8.23D-02 DXNew= 6.0000D-01 2.4684D-01 Trust test= 1.04D+00 RLast= 8.23D-02 DXMaxT set to 3.57D-01 ITU= 1 1 1 1 0 0 1 -1 1 -1 0 0 -1 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 -1 1 1 0 1 1 0 Eigenvalues --- 0.00261 0.00287 0.00673 0.00819 0.01187 Eigenvalues --- 0.01325 0.01353 0.01511 0.01600 0.01717 Eigenvalues --- 0.01882 0.01903 0.01975 0.02049 0.02144 Eigenvalues --- 0.02232 0.02289 0.02343 0.02401 0.02432 Eigenvalues --- 0.02694 0.03149 0.03335 0.04936 0.05549 Eigenvalues --- 0.05637 0.05988 0.07300 0.08291 0.12705 Eigenvalues --- 0.15087 0.15431 0.15863 0.15943 0.15987 Eigenvalues --- 0.16030 0.16059 0.16117 0.16146 0.16418 Eigenvalues --- 0.16790 0.18652 0.20010 0.20832 0.21637 Eigenvalues --- 0.23079 0.23723 0.23776 0.24482 0.24814 Eigenvalues --- 0.25009 0.25391 0.26527 0.27580 0.28409 Eigenvalues --- 0.31313 0.31903 0.32844 0.33730 0.33744 Eigenvalues --- 0.33859 0.33919 0.35643 0.36710 0.37221 Eigenvalues --- 0.38251 0.38336 0.38790 0.39071 0.39493 Eigenvalues --- 0.40392 0.41115 0.43284 0.44314 0.45345 Eigenvalues --- 0.48253 0.48771 0.49023 0.50599 0.51059 Eigenvalues --- 0.53770 0.55923 0.58296 0.60042 0.67343 Eigenvalues --- 0.86136 1.03997 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 55 54 53 RFO step: Lambda=-2.69714405D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.08560 0.55300 -0.63860 Iteration 1 RMS(Cart)= 0.00781282 RMS(Int)= 0.00002881 Iteration 2 RMS(Cart)= 0.00003100 RMS(Int)= 0.00001280 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001280 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87457 -0.00010 0.00008 -0.00009 -0.00001 2.87455 R2 2.64227 -0.00042 0.00034 -0.00057 -0.00023 2.64203 R3 2.76157 0.00012 -0.00076 0.00071 -0.00005 2.76152 R4 2.03658 -0.00007 -0.00000 -0.00015 -0.00015 2.03643 R5 2.04716 -0.00012 0.00017 -0.00032 -0.00015 2.04701 R6 2.05313 -0.00011 0.00006 -0.00020 -0.00014 2.05299 R7 2.04958 0.00003 -0.00002 0.00003 0.00001 2.04959 R8 1.79068 -0.00018 0.00021 -0.00021 0.00000 1.79068 R9 2.25680 -0.00025 0.00194 -0.00230 -0.00036 2.25644 R10 2.62410 0.00015 0.00032 -0.00033 -0.00000 2.62409 R11 2.77658 0.00045 -0.00031 0.00071 0.00040 2.77698 R12 2.58108 0.00022 0.00001 0.00011 0.00012 2.58120 R13 1.88650 0.00007 0.00002 0.00004 0.00006 1.88656 R14 2.26520 -0.00025 0.00050 -0.00111 -0.00062 2.26458 R15 2.59447 -0.00005 0.00066 -0.00069 -0.00004 2.59444 R16 2.60332 0.00027 -0.00046 0.00069 0.00023 2.60355 R17 2.52536 -0.00008 0.00021 -0.00001 0.00020 2.52556 R18 2.02076 0.00010 0.00029 -0.00008 0.00021 2.02098 R19 2.81189 0.00024 -0.00093 0.00112 0.00020 2.81209 R20 2.62720 -0.00069 0.00052 -0.00107 -0.00056 2.62665 R21 2.63064 -0.00035 -0.00012 0.00024 0.00012 2.63076 R22 2.63194 -0.00039 0.00029 -0.00068 -0.00039 2.63155 R23 2.03378 0.00011 0.00032 -0.00012 0.00020 2.03398 R24 2.62705 -0.00034 -0.00010 -0.00054 -0.00064 2.62641 R25 2.63918 0.00015 -0.00021 0.00087 0.00066 2.63984 R26 2.61555 -0.00028 0.00004 -0.00011 -0.00007 2.61548 R27 2.03368 0.00011 -0.00008 0.00014 0.00006 2.03375 R28 2.61324 -0.00043 0.00057 -0.00099 -0.00042 2.61282 R29 2.03246 0.00007 -0.00002 0.00014 0.00012 2.03258 R30 2.02615 -0.00001 -0.00020 0.00005 -0.00015 2.02600 R31 1.88407 0.00000 -0.00001 0.00005 0.00004 1.88411 R32 1.88402 0.00011 0.00007 0.00012 0.00019 1.88420 A1 1.95223 0.00014 -0.00036 0.00043 0.00007 1.95230 A2 1.94885 0.00016 -0.00020 0.00024 0.00003 1.94888 A3 1.92527 -0.00010 0.00126 -0.00108 0.00018 1.92545 A4 1.85089 -0.00031 -0.00133 0.00104 -0.00029 1.85060 A5 1.93298 0.00007 0.00015 -0.00011 0.00004 1.93302 A6 1.84989 0.00003 0.00043 -0.00048 -0.00005 1.84983 A7 1.92367 -0.00003 0.00009 -0.00038 -0.00029 1.92338 A8 1.92458 -0.00009 0.00035 -0.00069 -0.00033 1.92425 A9 1.92949 0.00024 -0.00043 0.00146 0.00103 1.93052 A10 1.88614 0.00003 -0.00001 -0.00011 -0.00012 1.88602 A11 1.90685 -0.00008 -0.00012 -0.00007 -0.00019 1.90666 A12 1.89225 -0.00007 0.00013 -0.00024 -0.00011 1.89214 A13 1.90858 0.00014 -0.00095 0.00151 0.00056 1.90914 A14 2.09043 -0.00049 0.00041 -0.00127 -0.00086 2.08957 A15 2.20711 0.00060 -0.00016 0.00119 0.00103 2.20814 A16 1.98564 -0.00010 -0.00025 0.00009 -0.00017 1.98547 A17 2.24428 0.00025 0.00008 0.00043 0.00050 2.24479 A18 2.02565 -0.00005 -0.00006 0.00029 0.00021 2.02587 A19 2.01296 -0.00020 0.00008 -0.00075 -0.00068 2.01228 A20 2.13678 -0.00009 0.00009 -0.00036 -0.00027 2.13651 A21 1.99537 -0.00024 0.00002 -0.00025 -0.00024 1.99513 A22 2.15096 0.00033 -0.00013 0.00062 0.00048 2.15144 A23 2.05875 0.00012 0.00059 0.00009 0.00068 2.05943 A24 2.10828 -0.00021 -0.00037 -0.00012 -0.00050 2.10778 A25 2.11501 0.00009 -0.00009 0.00003 -0.00007 2.11494 A26 2.17291 0.00018 -0.00004 0.00039 0.00035 2.17325 A27 1.99313 -0.00013 0.00053 -0.00080 -0.00028 1.99285 A28 2.11701 -0.00005 -0.00050 0.00046 -0.00005 2.11697 A29 2.05263 -0.00018 0.00038 -0.00067 -0.00029 2.05234 A30 2.10885 0.00022 0.00238 -0.00127 0.00111 2.10997 A31 2.12170 -0.00004 -0.00275 0.00192 -0.00083 2.12086 A32 2.08794 -0.00025 -0.00224 0.00137 -0.00087 2.08707 A33 2.11199 -0.00002 0.00264 -0.00209 0.00055 2.11254 A34 2.08300 0.00027 -0.00038 0.00066 0.00028 2.08329 A35 2.11580 0.00011 0.00011 0.00012 0.00023 2.11603 A36 2.08927 -0.00006 -0.00057 0.00045 -0.00013 2.08914 A37 2.07780 -0.00005 0.00053 -0.00064 -0.00012 2.07768 A38 2.07473 -0.00030 0.00030 -0.00067 -0.00037 2.07436 A39 2.09798 0.00060 -0.00026 0.00106 0.00080 2.09878 A40 2.10920 -0.00029 -0.00006 -0.00038 -0.00044 2.10876 A41 2.09211 0.00019 -0.00045 0.00072 0.00027 2.09238 A42 2.09289 -0.00021 0.00077 -0.00071 0.00006 2.09295 A43 2.09808 0.00002 -0.00031 -0.00002 -0.00033 2.09775 A44 2.11687 0.00002 0.00033 -0.00012 0.00021 2.11708 A45 2.08057 0.00004 -0.00047 0.00011 -0.00036 2.08021 A46 2.08574 -0.00006 0.00014 0.00001 0.00015 2.08589 A47 2.08371 -0.00028 0.00008 -0.00069 -0.00061 2.08310 A48 2.09986 0.00005 0.00013 -0.00040 -0.00027 2.09958 A49 2.09956 0.00024 -0.00021 0.00109 0.00088 2.10044 A50 1.99981 0.00001 -0.00384 0.00192 -0.00199 1.99782 A51 1.99759 0.00002 -0.00293 0.00136 -0.00164 1.99595 A52 1.93830 -0.00023 -0.00301 0.00027 -0.00284 1.93546 D1 -3.12798 0.00009 0.00103 0.00035 0.00138 -3.12660 D2 1.07421 0.00013 0.00077 0.00116 0.00192 1.07613 D3 -1.01807 0.00012 0.00066 0.00097 0.00162 -1.01644 D4 -1.05679 -0.00010 -0.00104 0.00212 0.00108 -1.05571 D5 -3.13778 -0.00005 -0.00130 0.00293 0.00162 -3.13616 D6 1.05313 -0.00007 -0.00141 0.00273 0.00132 1.05445 D7 0.99544 -0.00003 0.00017 0.00098 0.00115 0.99659 D8 -1.08555 0.00002 -0.00009 0.00178 0.00169 -1.08386 D9 3.10536 0.00001 -0.00020 0.00159 0.00139 3.10675 D10 -1.06721 0.00003 0.00249 0.00096 0.00345 -1.06376 D11 3.08753 -0.00005 0.00382 -0.00026 0.00356 3.09109 D12 1.08821 0.00006 0.00398 -0.00022 0.00376 1.09197 D13 1.62190 -0.00003 0.00717 -0.00189 0.00528 1.62719 D14 -1.46884 -0.00002 0.00456 -0.00183 0.00273 -1.46611 D15 -2.53068 0.00004 0.00575 -0.00055 0.00520 -2.52548 D16 0.66176 0.00005 0.00313 -0.00049 0.00264 0.66440 D17 -0.47517 -0.00001 0.00549 -0.00041 0.00508 -0.47009 D18 2.71727 -0.00001 0.00287 -0.00035 0.00252 2.71980 D19 3.11549 -0.00013 0.00183 -0.00230 -0.00047 3.11502 D20 0.00138 -0.00010 -0.00145 -0.00094 -0.00240 -0.00102 D21 -0.02737 0.00006 0.00184 0.00101 0.00285 -0.02452 D22 -3.14147 0.00009 -0.00145 0.00236 0.00092 -3.14055 D23 -3.12140 0.00006 -0.00011 0.00151 0.00141 -3.11999 D24 0.02334 0.00019 -0.00091 0.00485 0.00395 0.02729 D25 0.02155 -0.00014 -0.00011 -0.00205 -0.00216 0.01938 D26 -3.11689 -0.00001 -0.00091 0.00129 0.00037 -3.11652 D27 -3.09957 -0.00008 -0.00094 -0.00018 -0.00112 -3.10069 D28 0.02888 0.00003 -0.00325 0.00050 -0.00275 0.02613 D29 0.01471 -0.00011 0.00232 -0.00151 0.00080 0.01551 D30 -3.14003 0.00000 0.00001 -0.00084 -0.00083 -3.14085 D31 -3.11521 -0.00003 0.00036 -0.00092 -0.00057 -3.11578 D32 -0.02468 -0.00005 0.00298 -0.00099 0.00198 -0.02269 D33 0.01312 0.00008 -0.00197 -0.00025 -0.00222 0.01090 D34 3.10366 0.00006 0.00065 -0.00032 0.00033 3.10399 D35 3.11359 -0.00003 0.00106 -0.00019 0.00086 3.11445 D36 -0.04568 0.00019 -0.00068 0.00329 0.00260 -0.04308 D37 0.02450 -0.00003 -0.00167 -0.00013 -0.00180 0.02270 D38 -3.13477 0.00020 -0.00341 0.00336 -0.00006 -3.13483 D39 -0.02222 0.00013 0.00011 0.00174 0.00186 -0.02036 D40 3.11620 -0.00000 0.00094 -0.00163 -0.00069 3.11551 D41 3.13825 -0.00011 0.00197 -0.00196 -0.00000 3.13824 D42 -0.00653 -0.00024 0.00279 -0.00534 -0.00255 -0.00908 D43 2.33529 0.00016 0.00042 0.00593 0.00635 2.34164 D44 -0.83029 0.00007 0.00100 0.00328 0.00428 -0.82601 D45 -0.80303 0.00029 -0.00042 0.00941 0.00899 -0.79404 D46 2.31458 0.00020 0.00015 0.00676 0.00691 2.32149 D47 3.10046 -0.00009 0.00032 -0.00132 -0.00100 3.09947 D48 -0.06838 -0.00021 0.00275 -0.00453 -0.00179 -0.07017 D49 -0.01755 -0.00000 -0.00028 0.00132 0.00104 -0.01651 D50 3.09679 -0.00012 0.00214 -0.00189 0.00025 3.09704 D51 -3.10840 0.00016 0.00019 0.00173 0.00191 -3.10648 D52 0.04498 0.00013 -0.00029 0.00215 0.00186 0.04684 D53 0.00928 0.00006 0.00073 -0.00090 -0.00017 0.00910 D54 -3.12053 0.00004 0.00025 -0.00048 -0.00023 -3.12076 D55 0.01144 -0.00002 -0.00026 -0.00043 -0.00068 0.01076 D56 3.09940 0.00002 -0.00080 -0.00015 -0.00094 3.09846 D57 -3.10308 0.00009 -0.00264 0.00275 0.00010 -3.10297 D58 -0.01511 0.00013 -0.00318 0.00303 -0.00016 -0.01527 D59 0.00283 -0.00002 0.00035 -0.00090 -0.00055 0.00228 D60 3.12885 -0.00006 0.00088 -0.00179 -0.00091 3.12794 D61 -3.08478 -0.00008 0.00090 -0.00122 -0.00032 -3.08510 D62 0.04124 -0.00013 0.00143 -0.00211 -0.00068 0.04056 D63 0.47057 0.00017 0.01357 0.00127 0.01480 0.48537 D64 2.73853 -0.00013 0.00221 0.00487 0.00711 2.74564 D65 -2.72572 0.00021 0.01303 0.00155 0.01454 -2.71118 D66 -0.45777 -0.00009 0.00167 0.00514 0.00685 -0.45092 D67 -0.01100 0.00008 0.00010 0.00133 0.00143 -0.00957 D68 3.13480 0.00001 -0.00105 0.00184 0.00079 3.13559 D69 -3.13697 0.00012 -0.00045 0.00223 0.00178 -3.13519 D70 0.00883 0.00006 -0.00159 0.00274 0.00115 0.00997 D71 0.00486 -0.00010 -0.00064 -0.00042 -0.00106 0.00380 D72 3.13466 -0.00008 -0.00016 -0.00085 -0.00101 3.13365 D73 -3.14095 -0.00003 0.00050 -0.00093 -0.00042 -3.14138 D74 -0.01115 -0.00001 0.00098 -0.00136 -0.00038 -0.01152 Item Value Threshold Converged? Maximum Force 0.000687 0.000450 NO RMS Force 0.000181 0.000300 YES Maximum Displacement 0.051361 0.001800 NO RMS Displacement 0.007811 0.001200 NO Predicted change in Energy=-1.275197D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 6.835531 -5.012908 2.221882 2 6 0 6.979953 -4.591962 3.676473 3 8 0 6.506449 -6.366424 2.101895 4 8 0 2.890459 -2.125669 -0.194713 5 6 0 3.694357 -2.824254 0.345192 6 7 0 5.040620 -2.486993 0.299724 7 6 0 6.100690 -3.131585 0.871095 8 8 0 7.222278 -2.716663 0.793890 9 7 0 5.766387 -4.276614 1.550838 10 6 0 4.456107 -4.690974 1.649004 11 6 0 3.418276 -4.059180 1.092326 12 1 0 7.737568 -4.789416 1.676293 13 1 0 7.219733 -3.537433 3.738674 14 1 0 7.783201 -5.148580 4.151053 15 1 0 5.267296 -1.652442 -0.199070 16 1 0 4.322523 -5.592700 2.208272 17 6 0 2.031407 -4.584776 1.213830 18 1 0 6.062164 -4.782654 4.222042 19 1 0 7.195263 -6.892712 2.484621 20 6 0 1.789291 -5.937211 1.003368 21 6 0 0.513953 -6.475004 1.156681 22 6 0 -0.531005 -5.631506 1.514752 23 6 0 -0.292334 -4.282137 1.709269 24 6 0 0.975198 -3.748841 1.565520 25 1 0 2.593642 -6.580684 0.691187 26 1 0 -1.525897 -6.026648 1.625588 27 1 0 -1.110289 -3.638583 1.980728 28 1 0 1.141449 -2.699981 1.712751 29 7 0 0.283451 -7.826745 0.890018 30 1 0 1.077422 -8.415035 1.022643 31 1 0 -0.519145 -8.204685 1.345173 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521148 0.000000 3 O 1.398104 2.419135 0.000000 4 O 5.453409 6.147573 6.027752 0.000000 5 C 4.263701 5.001737 4.851890 1.194056 0.000000 6 N 3.646456 4.426550 4.521776 2.235669 1.388610 7 C 2.429813 3.282674 3.484780 3.528938 2.482231 8 O 2.731570 3.447427 3.942593 4.482328 3.557968 9 N 1.461334 2.467896 2.284439 3.993053 2.802899 10 C 2.468499 3.238863 2.686288 3.525810 2.401007 11 C 3.723321 4.432518 3.984899 2.381916 1.469514 12 H 1.077631 2.147950 2.045420 5.838723 4.688417 13 H 2.150650 1.083234 3.345296 6.017244 4.944959 14 H 2.153646 1.086396 2.704124 7.208509 6.050266 15 H 4.428668 5.156918 5.389950 2.423492 2.035559 16 H 2.579060 3.196721 2.319375 4.454823 3.395578 17 C 4.927379 5.527456 4.897849 2.961278 2.572813 18 H 2.156793 1.084595 2.683419 6.052025 4.946898 19 H 1.931864 2.600061 0.947587 6.959516 5.778048 20 C 5.272916 5.991508 4.862363 4.144372 3.708499 21 C 6.575311 7.190574 6.067555 5.137194 4.909323 22 C 7.426206 7.884680 7.100042 5.188408 5.205978 23 C 7.183540 7.540030 7.121928 4.290183 4.458680 24 C 6.030935 6.420597 6.142815 3.066159 3.120558 25 H 4.774365 5.666275 4.164860 4.551931 3.929637 26 H 8.443737 8.866450 8.053626 6.167279 6.256659 27 H 8.067401 8.320847 8.091384 4.798691 5.140304 28 H 6.166961 6.443906 6.509798 2.650903 2.898792 29 N 7.254053 7.941744 6.505912 6.362028 6.079147 30 H 6.794737 7.516553 5.902196 6.657716 6.210001 31 H 8.065191 8.644258 7.301425 7.138003 6.906706 6 7 8 9 10 6 N 0.000000 7 C 1.365911 0.000000 8 O 2.248684 1.198366 0.000000 9 N 2.301036 1.372917 2.264075 0.000000 10 C 2.649480 2.396141 3.504401 1.377739 0.000000 11 C 2.394157 2.846879 4.044978 2.402319 1.336469 12 H 3.803896 2.464978 2.310945 2.040652 3.283051 13 H 4.204561 3.104831 3.057028 2.728595 3.651712 14 H 5.425729 4.202051 4.183228 3.404259 4.187984 15 H 0.998325 2.006904 2.437312 3.193360 3.647750 16 H 3.715325 3.317681 4.322112 2.061322 1.069456 17 C 3.780429 4.334547 5.532751 3.762793 2.465730 18 H 4.658131 3.735820 4.167302 2.734756 3.034526 19 H 5.369042 4.236464 4.505406 3.123716 3.612323 20 C 4.792730 5.145600 6.319269 4.344491 3.013613 21 C 6.093383 6.517027 7.697945 5.707568 4.354965 22 C 6.512085 7.116409 8.314406 6.441598 5.076801 23 C 5.800841 6.549585 7.730331 6.060795 4.766390 24 C 4.440964 5.209022 6.378622 4.820192 3.607120 25 H 4.785316 4.922198 6.030379 4.014231 2.820850 26 H 7.576689 8.192404 9.390329 7.499707 6.129351 27 H 6.479630 7.313450 8.467006 6.919578 5.674710 28 H 4.152775 5.048638 6.149884 4.888971 3.867180 29 N 7.175797 7.475638 8.617976 6.565265 5.274484 30 H 7.167372 7.291847 8.383497 6.276297 5.067195 31 H 8.043379 8.353641 9.505363 7.414847 6.098492 11 12 13 14 15 11 C 0.000000 12 H 4.419338 0.000000 13 H 4.661164 2.467596 0.000000 14 H 5.440145 2.501103 1.755946 0.000000 15 H 3.298327 4.411331 4.782366 6.121791 0.000000 16 H 2.101115 3.548352 3.867826 3.993487 4.713123 17 C 1.488092 5.728527 5.864340 6.482923 4.589754 18 H 4.160370 3.047600 1.767536 1.760940 5.475059 19 H 4.922704 2.317615 3.582058 2.482874 6.195133 20 C 2.487671 6.095266 6.536860 6.815924 5.648152 21 C 3.778285 7.435847 7.762956 7.972931 6.905753 22 C 4.271706 8.312912 8.330961 8.735521 7.238123 23 C 3.768150 8.045977 7.816919 8.480997 6.439451 24 C 2.507759 6.842859 6.615248 7.415737 5.092226 25 H 2.683079 5.535255 6.320543 6.399462 5.677019 26 H 5.347910 9.345860 9.335275 9.685467 8.283146 27 H 4.634011 8.927579 8.514098 9.278177 7.026369 28 H 2.723287 6.919239 6.461519 7.486911 4.666370 29 N 4.905365 8.087488 8.638579 8.605415 8.009172 30 H 4.945495 7.611170 8.300349 8.088519 8.048620 31 H 5.722973 8.941310 9.348921 9.281255 8.876906 16 17 18 19 20 16 H 0.000000 17 C 2.693332 0.000000 18 H 2.781689 5.033437 0.000000 19 H 3.165286 5.797144 2.958866 0.000000 20 C 2.826260 1.389962 5.472687 5.686091 0.000000 21 C 4.048395 2.424643 6.560726 6.824793 1.392556 22 C 4.902979 2.784269 7.177732 7.888377 2.395567 23 C 4.823224 2.395167 6.851583 7.967458 2.751495 24 C 3.875246 1.392140 5.831218 7.029785 2.401609 25 H 2.503335 2.138437 5.265975 4.948604 1.076335 26 H 5.893373 3.860434 8.115895 8.806056 3.374259 27 H 5.778044 3.369520 7.601083 8.934509 3.827072 28 H 4.328117 2.143222 5.903177 7.404285 3.376770 29 N 4.800297 3.697373 7.332284 7.154601 2.418831 30 H 4.461162 3.951901 6.948237 6.471694 2.578127 31 H 5.568586 4.430159 7.956148 7.907699 3.253789 21 22 23 24 25 21 C 0.000000 22 C 1.389835 0.000000 23 C 2.400858 1.384052 0.000000 24 C 2.794971 2.411566 1.382644 0.000000 25 H 2.133767 3.367880 3.827358 3.376856 0.000000 26 H 2.140534 1.076212 2.138223 3.383413 4.260360 27 H 3.370830 2.127074 1.075593 2.129274 4.902854 28 H 3.867009 3.380850 2.135173 1.072112 4.267589 29 N 1.396941 2.423366 3.683334 4.190957 2.632335 30 H 2.024644 3.252267 4.407781 4.698780 2.402837 31 H 2.023516 2.578788 3.945934 4.704908 3.571347 26 27 28 29 30 26 H 0.000000 27 H 2.449838 0.000000 28 H 4.264861 2.454202 0.000000 29 N 2.656154 4.546741 5.262771 0.000000 30 H 3.584021 5.340271 5.756925 0.997028 0.000000 31 H 2.415787 4.647867 5.761463 0.997078 1.642346 31 31 H 0.000000 Stoichiometry C12H13N3O3 Framework group C1[X(C12H13N3O3)] Deg. of freedom 87 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 -3.010798 1.450660 0.082896 2 6 0 -3.372695 1.668952 1.544152 3 8 0 -2.328591 2.546697 -0.453754 4 8 0 0.208617 -2.921011 -0.430461 5 6 0 -0.422034 -1.912945 -0.321587 6 7 0 -1.801931 -1.944260 -0.473705 7 6 0 -2.695565 -0.917453 -0.360567 8 8 0 -3.877423 -1.078863 -0.475629 9 7 0 -2.124909 0.301026 -0.087509 10 6 0 -0.763368 0.429615 0.079335 11 6 0 0.111119 -0.575249 -0.028687 12 1 0 -3.895003 1.231950 -0.492981 13 1 0 -3.885822 0.799322 1.936377 14 1 0 -4.035078 2.524276 1.643790 15 1 0 -2.201265 -2.837291 -0.672903 16 1 0 -0.440520 1.426288 0.294156 17 6 0 1.573807 -0.354320 0.133032 18 1 0 -2.481981 1.854878 2.134411 19 1 0 -2.881841 3.314647 -0.408043 20 6 0 2.179078 0.724273 -0.501222 21 6 0 3.535278 0.992393 -0.333753 22 6 0 4.290332 0.151326 0.475036 23 6 0 3.690411 -0.931448 1.094144 24 6 0 2.342164 -1.193498 0.935192 25 1 0 1.599169 1.352287 -1.155286 26 1 0 5.342556 0.335223 0.606332 27 1 0 4.286520 -1.578257 1.713170 28 1 0 1.894680 -2.040804 1.416080 29 7 0 4.133532 2.051039 -1.021362 30 1 0 3.514775 2.800025 -1.245471 31 1 0 4.969766 2.394397 -0.600671 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7166820 0.2560281 0.2058399 Standard basis: 6-31G(d) (6D, 7F) There are 296 symmetry adapted cartesian basis functions of A symmetry. There are 296 symmetry adapted basis functions of A symmetry. 296 basis functions, 556 primitive gaussians, 296 cartesian basis functions 65 alpha electrons 65 beta electrons nuclear repulsion energy 1297.0088820398 Hartrees. NAtoms= 31 NActive= 31 NUniq= 31 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= 296 RedAO= T EigKep= 3.94D-04 NBF= 296 NBsUse= 296 1.00D-06 EigRej= -1.00D+00 NBFU= 296 Initial guess from the checkpoint file: "gau.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000042 -0.000267 0.000214 Ang= -0.04 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -849.968049428 A.U. after 11 cycles NFock= 11 Conv=0.80D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000156004 -0.000373041 0.000252683 2 6 0.000055669 0.000029323 -0.000172820 3 8 0.000080641 0.000257170 -0.000012812 4 8 0.000056933 0.000237957 -0.000100182 5 6 -0.000323511 0.000056372 0.000008698 6 7 -0.000080417 -0.000206232 -0.000193186 7 6 0.000160302 0.000188261 0.000731805 8 8 0.000289084 0.000035922 -0.000292684 9 7 -0.000142693 -0.000043248 -0.000319930 10 6 -0.000050676 -0.000234411 -0.000790385 11 6 0.000200379 -0.000214888 0.000862622 12 1 0.000001430 0.000064454 0.000066783 13 1 -0.000021733 -0.000040313 0.000013891 14 1 -0.000026628 0.000016213 -0.000027636 15 1 0.000000431 0.000055224 0.000034147 16 1 -0.000012282 0.000215547 0.000313102 17 6 -0.000609629 -0.000494947 -0.000207939 18 1 0.000014556 0.000009038 0.000068104 19 1 -0.000158512 0.000070894 -0.000068310 20 6 -0.000094396 0.000403681 0.000563926 21 6 0.000209465 -0.000034815 -0.000210874 22 6 0.000321411 0.000401945 0.000108290 23 6 0.000153223 -0.000258271 0.000061819 24 6 0.000007789 0.000011868 -0.000263830 25 1 -0.000083893 0.000030707 -0.000338721 26 1 -0.000076560 -0.000118556 -0.000149922 27 1 0.000029184 0.000075767 0.000054716 28 1 0.000004237 0.000037872 -0.000117595 29 7 -0.000041154 0.000092169 -0.000106185 30 1 -0.000000256 -0.000177257 0.000095415 31 1 -0.000018398 -0.000094406 0.000137009 ------------------------------------------------------------------- Cartesian Forces: Max 0.000862622 RMS 0.000235630 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000362072 RMS 0.000121664 Search for a local minimum. Step number 56 out of a maximum of 168 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 48 49 50 51 52 53 54 55 56 DE= -1.47D-05 DEPred=-1.28D-05 R= 1.16D+00 TightC=F SS= 1.41D+00 RLast= 3.17D-02 DXNew= 6.0000D-01 9.5206D-02 Trust test= 1.16D+00 RLast= 3.17D-02 DXMaxT set to 3.57D-01 ITU= 1 1 1 1 1 0 0 1 -1 1 -1 0 0 -1 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 -1 1 1 0 1 1 0 Eigenvalues --- 0.00265 0.00286 0.00547 0.00808 0.01236 Eigenvalues --- 0.01321 0.01359 0.01525 0.01598 0.01704 Eigenvalues --- 0.01896 0.01929 0.01998 0.02047 0.02193 Eigenvalues --- 0.02286 0.02319 0.02367 0.02412 0.02601 Eigenvalues --- 0.02775 0.03028 0.03239 0.04840 0.05540 Eigenvalues --- 0.05638 0.06041 0.06841 0.08303 0.12800 Eigenvalues --- 0.15132 0.15619 0.15847 0.15954 0.15997 Eigenvalues --- 0.16025 0.16063 0.16116 0.16183 0.16337 Eigenvalues --- 0.16736 0.18685 0.19903 0.20764 0.21967 Eigenvalues --- 0.22870 0.23615 0.23960 0.24378 0.24930 Eigenvalues --- 0.25057 0.25442 0.26688 0.26989 0.28414 Eigenvalues --- 0.31328 0.31472 0.33664 0.33704 0.33781 Eigenvalues --- 0.33790 0.34236 0.36377 0.36557 0.37240 Eigenvalues --- 0.38335 0.38445 0.38805 0.39225 0.39518 Eigenvalues --- 0.40565 0.41423 0.42850 0.44202 0.44762 Eigenvalues --- 0.48232 0.48806 0.48821 0.49868 0.50996 Eigenvalues --- 0.53257 0.55432 0.58156 0.60138 0.65451 Eigenvalues --- 0.86593 1.05621 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 56 55 54 53 RFO step: Lambda=-2.13564773D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.12608 -0.93823 -0.42669 0.23884 Iteration 1 RMS(Cart)= 0.01463913 RMS(Int)= 0.00004797 Iteration 2 RMS(Cart)= 0.00008789 RMS(Int)= 0.00000309 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000309 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87455 -0.00011 0.00020 -0.00045 -0.00025 2.87430 R2 2.64203 -0.00029 -0.00002 -0.00057 -0.00059 2.64145 R3 2.76152 0.00011 -0.00003 0.00005 0.00002 2.76154 R4 2.03643 -0.00002 -0.00023 0.00016 -0.00007 2.03636 R5 2.04701 -0.00004 -0.00023 0.00013 -0.00010 2.04691 R6 2.05299 -0.00004 -0.00022 0.00010 -0.00013 2.05287 R7 2.04959 0.00002 -0.00003 0.00011 0.00008 2.04967 R8 1.79068 -0.00018 -0.00004 -0.00046 -0.00050 1.79018 R9 2.25644 0.00015 -0.00049 0.00042 -0.00007 2.25637 R10 2.62409 0.00019 -0.00018 0.00043 0.00026 2.62435 R11 2.77698 0.00027 0.00041 -0.00001 0.00040 2.77738 R12 2.58120 0.00022 0.00016 0.00022 0.00037 2.58157 R13 1.88656 0.00003 0.00010 -0.00007 0.00004 1.88660 R14 2.26458 0.00030 -0.00057 0.00048 -0.00010 2.26449 R15 2.59444 -0.00002 0.00000 -0.00004 -0.00004 2.59440 R16 2.60355 0.00014 0.00037 -0.00018 0.00019 2.60374 R17 2.52556 -0.00014 0.00027 -0.00040 -0.00012 2.52544 R18 2.02098 -0.00002 0.00017 -0.00016 0.00001 2.02099 R19 2.81209 0.00020 0.00040 -0.00027 0.00013 2.81222 R20 2.62665 -0.00036 -0.00080 0.00021 -0.00058 2.62606 R21 2.63076 -0.00027 0.00028 -0.00097 -0.00070 2.63007 R22 2.63155 -0.00024 -0.00048 0.00016 -0.00032 2.63122 R23 2.03398 0.00002 0.00023 -0.00012 0.00011 2.03408 R24 2.62641 -0.00004 -0.00098 0.00091 -0.00007 2.62634 R25 2.63984 0.00016 0.00127 -0.00145 -0.00018 2.63965 R26 2.61548 -0.00018 -0.00000 -0.00034 -0.00034 2.61513 R27 2.03375 0.00010 0.00014 0.00007 0.00020 2.03395 R28 2.61282 -0.00025 -0.00070 0.00021 -0.00049 2.61233 R29 2.03258 0.00004 0.00017 -0.00005 0.00012 2.03270 R30 2.02600 0.00002 -0.00020 0.00016 -0.00004 2.02596 R31 1.88411 0.00012 0.00003 0.00004 0.00007 1.88418 R32 1.88420 0.00011 0.00014 -0.00007 0.00007 1.88428 A1 1.95230 0.00013 0.00047 0.00022 0.00069 1.95299 A2 1.94888 0.00014 0.00029 -0.00015 0.00014 1.94902 A3 1.92545 -0.00012 -0.00049 0.00009 -0.00040 1.92505 A4 1.85060 -0.00025 0.00020 -0.00121 -0.00101 1.84959 A5 1.93302 0.00007 0.00001 0.00093 0.00094 1.93396 A6 1.84983 0.00003 -0.00050 0.00009 -0.00041 1.84942 A7 1.92338 0.00001 -0.00027 0.00015 -0.00012 1.92325 A8 1.92425 -0.00004 -0.00029 -0.00033 -0.00061 1.92364 A9 1.93052 0.00010 0.00119 0.00019 0.00139 1.93190 A10 1.88602 0.00000 -0.00024 0.00003 -0.00021 1.88581 A11 1.90666 -0.00004 -0.00025 -0.00002 -0.00028 1.90639 A12 1.89214 -0.00003 -0.00018 -0.00002 -0.00020 1.89194 A13 1.90914 0.00007 0.00087 0.00001 0.00088 1.91002 A14 2.08957 -0.00021 -0.00099 -0.00032 -0.00131 2.08826 A15 2.20814 0.00028 0.00126 0.00032 0.00157 2.20971 A16 1.98547 -0.00008 -0.00027 0.00001 -0.00026 1.98521 A17 2.24479 0.00018 0.00093 0.00000 0.00093 2.24572 A18 2.02587 -0.00009 0.00005 -0.00042 -0.00037 2.02550 A19 2.01228 -0.00009 -0.00092 0.00037 -0.00055 2.01173 A20 2.13651 0.00002 -0.00025 0.00008 -0.00017 2.13634 A21 1.99513 -0.00025 -0.00055 -0.00034 -0.00090 1.99423 A22 2.15144 0.00023 0.00078 0.00030 0.00108 2.15253 A23 2.05943 0.00003 0.00085 0.00016 0.00100 2.06044 A24 2.10778 -0.00013 -0.00062 -0.00033 -0.00096 2.10682 A25 2.11494 0.00011 -0.00007 0.00013 0.00007 2.11501 A26 2.17325 0.00017 0.00050 0.00037 0.00087 2.17413 A27 1.99285 -0.00011 -0.00039 -0.00001 -0.00040 1.99245 A28 2.11697 -0.00006 -0.00010 -0.00033 -0.00044 2.11653 A29 2.05234 -0.00013 -0.00044 -0.00026 -0.00070 2.05164 A30 2.10997 -0.00007 0.00159 -0.00053 0.00106 2.11102 A31 2.12086 0.00020 -0.00116 0.00079 -0.00037 2.12049 A32 2.08707 0.00003 -0.00125 0.00029 -0.00096 2.08611 A33 2.11254 -0.00021 0.00089 -0.00071 0.00017 2.11271 A34 2.08329 0.00018 0.00031 0.00044 0.00075 2.08404 A35 2.11603 0.00005 0.00042 -0.00021 0.00022 2.11625 A36 2.08914 0.00001 -0.00005 -0.00012 -0.00017 2.08897 A37 2.07768 -0.00006 -0.00038 0.00028 -0.00010 2.07757 A38 2.07436 -0.00021 -0.00063 -0.00027 -0.00090 2.07346 A39 2.09878 0.00027 0.00067 0.00075 0.00142 2.10021 A40 2.10876 -0.00006 -0.00008 -0.00039 -0.00048 2.10828 A41 2.09238 0.00013 0.00048 -0.00003 0.00046 2.09283 A42 2.09295 -0.00019 -0.00010 -0.00068 -0.00078 2.09217 A43 2.09775 0.00005 -0.00038 0.00069 0.00030 2.09805 A44 2.11708 -0.00003 0.00023 0.00009 0.00032 2.11740 A45 2.08021 0.00010 -0.00023 0.00028 0.00004 2.08025 A46 2.08589 -0.00006 0.00000 -0.00037 -0.00036 2.08553 A47 2.08310 -0.00012 -0.00079 -0.00005 -0.00084 2.08226 A48 2.09958 0.00003 -0.00016 0.00021 0.00006 2.09964 A49 2.10044 0.00008 0.00095 -0.00017 0.00078 2.10122 A50 1.99782 0.00013 -0.00117 0.00141 0.00025 1.99807 A51 1.99595 -0.00004 -0.00129 0.00080 -0.00047 1.99548 A52 1.93546 -0.00013 -0.00312 0.00155 -0.00154 1.93392 D1 -3.12660 0.00007 0.00074 0.00160 0.00234 -3.12426 D2 1.07613 0.00008 0.00139 0.00168 0.00307 1.07920 D3 -1.01644 0.00008 0.00103 0.00179 0.00282 -1.01362 D4 -1.05571 -0.00006 0.00150 0.00011 0.00161 -1.05410 D5 -3.13616 -0.00005 0.00215 0.00019 0.00234 -3.13382 D6 1.05445 -0.00005 0.00179 0.00030 0.00209 1.05654 D7 0.99659 -0.00002 0.00075 0.00018 0.00093 0.99752 D8 -1.08386 -0.00001 0.00139 0.00026 0.00165 -1.08220 D9 3.10675 -0.00000 0.00103 0.00038 0.00141 3.10816 D10 -1.06376 0.00005 0.00550 -0.00060 0.00489 -1.05887 D11 3.09109 -0.00005 0.00474 0.00024 0.00498 3.09607 D12 1.09197 0.00003 0.00521 0.00034 0.00556 1.09753 D13 1.62719 -0.00005 0.00714 -0.00111 0.00603 1.63322 D14 -1.46611 -0.00004 0.00355 -0.00025 0.00330 -1.46281 D15 -2.52548 0.00003 0.00801 -0.00171 0.00630 -2.51918 D16 0.66440 0.00005 0.00443 -0.00085 0.00357 0.66798 D17 -0.47009 0.00000 0.00788 -0.00118 0.00670 -0.46339 D18 2.71980 0.00001 0.00430 -0.00032 0.00397 2.72377 D19 3.11502 -0.00005 0.00032 0.00247 0.00279 3.11781 D20 -0.00102 -0.00000 -0.00257 0.00467 0.00210 0.00108 D21 -0.02452 -0.00004 0.00323 -0.00393 -0.00071 -0.02523 D22 -3.14055 0.00001 0.00033 -0.00174 -0.00140 3.14123 D23 -3.11999 -0.00003 0.00096 -0.00406 -0.00310 -3.12309 D24 0.02729 0.00005 0.00387 -0.00413 -0.00026 0.02703 D25 0.01938 -0.00004 -0.00219 0.00287 0.00068 0.02007 D26 -3.11652 0.00004 0.00073 0.00279 0.00353 -3.11300 D27 -3.10069 -0.00010 -0.00194 0.00057 -0.00137 -3.10207 D28 0.02613 0.00009 -0.00337 0.00316 -0.00022 0.02591 D29 0.01551 -0.00014 0.00095 -0.00162 -0.00068 0.01483 D30 -3.14085 0.00005 -0.00048 0.00096 0.00048 -3.14037 D31 -3.11578 -0.00005 -0.00111 -0.00044 -0.00155 -3.11733 D32 -0.02269 -0.00007 0.00248 -0.00131 0.00117 -0.02152 D33 0.01090 0.00014 -0.00256 0.00217 -0.00039 0.01051 D34 3.10399 0.00012 0.00103 0.00130 0.00232 3.10631 D35 3.11445 -0.00001 0.00173 -0.00007 0.00166 3.11611 D36 -0.04308 0.00016 0.00236 0.00156 0.00392 -0.03916 D37 0.02270 0.00001 -0.00199 0.00082 -0.00118 0.02152 D38 -3.13483 0.00018 -0.00137 0.00244 0.00108 -3.13375 D39 -0.02036 0.00005 0.00180 -0.00163 0.00017 -0.02019 D40 3.11551 -0.00002 -0.00113 -0.00156 -0.00268 3.11282 D41 3.13824 -0.00013 0.00113 -0.00337 -0.00224 3.13600 D42 -0.00908 -0.00021 -0.00180 -0.00330 -0.00509 -0.01417 D43 2.34164 0.00011 0.01305 0.00249 0.01554 2.35717 D44 -0.82601 0.00010 0.01064 0.00322 0.01387 -0.81215 D45 -0.79404 0.00019 0.01608 0.00241 0.01849 -0.77555 D46 2.32149 0.00017 0.01367 0.00315 0.01682 2.33831 D47 3.09947 -0.00008 -0.00065 -0.00137 -0.00202 3.09744 D48 -0.07017 -0.00018 -0.00085 -0.00350 -0.00435 -0.07452 D49 -0.01651 -0.00006 0.00171 -0.00208 -0.00037 -0.01688 D50 3.09704 -0.00016 0.00150 -0.00421 -0.00270 3.09434 D51 -3.10648 0.00010 0.00117 0.00122 0.00240 -3.10409 D52 0.04684 0.00008 0.00154 0.00139 0.00292 0.04977 D53 0.00910 0.00008 -0.00125 0.00195 0.00070 0.00981 D54 -3.12076 0.00006 -0.00089 0.00212 0.00123 -3.11952 D55 0.01076 0.00001 -0.00064 0.00072 0.00008 0.01084 D56 3.09846 0.00005 -0.00156 0.00256 0.00099 3.09946 D57 -3.10297 0.00011 -0.00044 0.00284 0.00240 -3.10058 D58 -0.01527 0.00016 -0.00136 0.00467 0.00331 -0.01196 D59 0.00228 0.00001 -0.00089 0.00075 -0.00014 0.00214 D60 3.12794 -0.00004 -0.00087 -0.00060 -0.00146 3.12648 D61 -3.08510 -0.00004 0.00001 -0.00114 -0.00112 -3.08623 D62 0.04056 -0.00009 0.00004 -0.00248 -0.00244 0.03812 D63 0.48537 0.00004 0.01085 -0.00220 0.00866 0.49403 D64 2.74564 -0.00008 0.00400 0.00220 0.00619 2.75183 D65 -2.71118 0.00007 0.00989 -0.00032 0.00958 -2.70161 D66 -0.45092 -0.00004 0.00304 0.00408 0.00711 -0.44380 D67 -0.00957 0.00001 0.00136 -0.00086 0.00050 -0.00907 D68 3.13559 -0.00001 0.00148 -0.00110 0.00038 3.13598 D69 -3.13519 0.00007 0.00133 0.00050 0.00183 -3.13336 D70 0.00997 0.00004 0.00146 0.00026 0.00172 0.01169 D71 0.00380 -0.00006 -0.00028 -0.00051 -0.00078 0.00302 D72 3.13365 -0.00004 -0.00064 -0.00067 -0.00131 3.13234 D73 -3.14138 -0.00003 -0.00040 -0.00026 -0.00066 3.14114 D74 -0.01152 -0.00002 -0.00077 -0.00042 -0.00120 -0.01272 Item Value Threshold Converged? Maximum Force 0.000362 0.000450 YES RMS Force 0.000122 0.000300 YES Maximum Displacement 0.077074 0.001800 NO RMS Displacement 0.014633 0.001200 NO Predicted change in Energy=-1.066231D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 6.833548 -5.015312 2.216252 2 6 0 6.976152 -4.607617 3.674652 3 8 0 6.503399 -6.366973 2.082695 4 8 0 2.891568 -2.112260 -0.186817 5 6 0 3.693455 -2.813576 0.352459 6 7 0 5.040268 -2.477898 0.307391 7 6 0 6.100840 -3.125503 0.874884 8 8 0 7.222637 -2.711481 0.796678 9 7 0 5.765527 -4.272764 1.550309 10 6 0 4.454826 -4.686500 1.646864 11 6 0 3.416704 -4.051962 1.094017 12 1 0 7.736266 -4.786378 1.674129 13 1 0 7.214527 -3.553448 3.746622 14 1 0 7.780235 -5.167323 4.144006 15 1 0 5.267406 -1.641839 -0.188698 16 1 0 4.320822 -5.589664 2.203716 17 6 0 2.030414 -4.580180 1.211528 18 1 0 6.058882 -4.804393 4.219016 19 1 0 7.188382 -6.898044 2.465032 20 6 0 1.794809 -5.935304 1.013380 21 6 0 0.521128 -6.476893 1.165536 22 6 0 -0.528380 -5.633368 1.509828 23 6 0 -0.295787 -4.281413 1.692079 24 6 0 0.969966 -3.744384 1.549055 25 1 0 2.602972 -6.578102 0.709572 26 1 0 -1.522546 -6.031291 1.618244 27 1 0 -1.117482 -3.638275 1.953288 28 1 0 1.131803 -2.693385 1.685401 29 7 0 0.296002 -7.832103 0.912760 30 1 0 1.088746 -8.417761 1.063429 31 1 0 -0.511088 -8.205605 1.363696 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521013 0.000000 3 O 1.397793 2.419330 0.000000 4 O 5.453591 6.149925 6.024831 0.000000 5 C 4.263982 5.003164 4.849343 1.194021 0.000000 6 N 3.646652 4.429650 4.518558 2.234915 1.388746 7 C 2.430536 3.286569 3.482526 3.528923 2.483089 8 O 2.733901 3.455260 3.941290 4.481572 3.558494 9 N 1.461344 2.467909 2.283332 3.993122 2.803133 10 C 2.467922 3.236546 2.685255 3.526028 2.400627 11 C 3.723208 4.431489 3.983020 2.383012 1.469728 12 H 1.077594 2.147515 2.045769 5.838247 4.688611 13 H 2.150401 1.083178 3.345188 6.019713 4.946281 14 H 2.153035 1.086330 2.705268 7.210305 6.051257 15 H 4.429097 5.161504 5.386446 2.421963 2.035470 16 H 2.577562 3.190430 2.320020 4.455306 3.395203 17 C 4.926348 5.525220 4.894809 2.964386 2.573829 18 H 2.157697 1.084637 2.683863 6.057294 4.950642 19 H 1.931962 2.598899 0.947322 6.956913 5.775842 20 C 5.261385 5.974231 4.847741 4.154398 3.713067 21 C 6.564059 7.173367 6.053167 5.147608 4.913720 22 C 7.421523 7.877602 7.093114 5.193539 5.207170 23 C 7.186152 7.544409 7.122575 4.288905 4.456813 24 C 6.036721 6.429433 6.146676 3.060985 3.116992 25 H 4.755015 5.639078 4.140455 4.564050 3.935523 26 H 8.438846 8.859093 8.046377 6.172637 6.258001 27 H 8.073677 8.331244 8.095700 4.793876 5.136915 28 H 6.179242 6.463576 6.519749 2.634327 2.890197 29 N 7.236913 7.915160 6.484375 6.376726 6.086234 30 H 6.775575 7.483130 5.879039 6.676274 6.220682 31 H 8.052857 8.622343 7.287013 7.149197 6.911929 6 7 8 9 10 6 N 0.000000 7 C 1.366109 0.000000 8 O 2.248711 1.198315 0.000000 9 N 2.300519 1.372895 2.264671 0.000000 10 C 2.648556 2.396252 3.504896 1.377837 0.000000 11 C 2.394247 2.847970 4.046039 2.402899 1.336404 12 H 3.803348 2.464125 2.310613 2.040330 3.283073 13 H 4.208625 3.109713 3.067759 2.727784 3.648115 14 H 5.427710 4.204349 4.188875 3.403902 4.186317 15 H 0.998344 2.006758 2.436807 3.192810 3.646852 16 H 3.714396 3.317581 4.322525 2.061149 1.069461 17 C 3.781041 4.335641 5.533834 3.763023 2.465481 18 H 4.663792 3.742145 4.176961 2.736911 3.033621 19 H 5.367261 4.235962 4.506871 3.123032 3.610077 20 C 4.794276 5.143547 6.316749 4.338079 3.006078 21 C 6.095162 6.515327 7.695753 5.701750 4.348697 22 C 6.512502 7.116115 8.314101 6.439420 5.074217 23 C 5.800302 6.551395 7.732602 6.062977 4.768067 24 C 4.439940 5.211851 6.381916 4.824581 3.611287 25 H 4.786840 4.917606 6.024919 4.002895 2.808209 26 H 7.577299 8.192204 9.390119 7.497535 6.126847 27 H 6.478683 7.316424 8.470790 6.923928 5.678317 28 H 4.149873 5.053216 6.155357 4.897354 3.875109 29 N 7.179279 7.473263 8.614669 6.556757 5.265885 30 H 7.174127 7.291408 8.381970 6.268200 5.058973 31 H 8.046115 8.352483 9.503548 7.409316 6.092995 11 12 13 14 15 11 C 0.000000 12 H 4.419787 0.000000 13 H 4.659215 2.467297 0.000000 14 H 5.439381 2.499468 1.755714 0.000000 15 H 3.298355 4.410614 4.788766 6.125003 0.000000 16 H 2.100807 3.548378 3.860086 3.988814 4.712217 17 C 1.488161 5.728287 5.861391 6.481096 4.590490 18 H 4.160874 3.048014 1.767352 1.760796 5.482346 19 H 4.919900 2.320525 3.581826 2.482869 6.193554 20 C 2.486770 6.087490 6.520521 6.798230 5.651351 21 C 3.777535 7.427969 7.746620 7.954929 6.909331 22 C 4.270530 8.309558 8.323576 8.728641 7.239366 23 C 3.767348 8.047931 7.820223 8.486396 6.438461 24 C 2.507626 6.847204 6.622711 7.425516 5.090036 25 H 2.681668 5.521897 6.295922 6.371003 5.680914 26 H 5.346845 9.342298 9.327708 9.678205 8.284671 27 H 4.633392 8.932241 8.523240 9.290135 7.024290 28 H 2.723277 6.928180 6.479805 7.507779 4.660601 29 N 4.905212 8.075497 8.614154 8.576465 8.015449 30 H 4.947780 7.599304 8.269599 8.051791 8.058668 31 H 5.723027 8.933439 9.327702 9.257825 8.881663 16 17 18 19 20 16 H 0.000000 17 C 2.692484 0.000000 18 H 2.774695 5.032277 0.000000 19 H 3.162759 5.792098 2.955605 0.000000 20 C 2.813736 1.389653 5.453199 5.667874 0.000000 21 C 4.037657 2.424372 6.541232 6.805758 1.392384 22 C 4.898791 2.783094 7.170698 7.877832 2.394751 23 C 4.825596 2.394034 6.858625 7.965990 2.750741 24 C 3.880964 1.391771 5.843746 7.032303 2.401550 25 H 2.482032 2.138102 5.235031 4.920364 1.076391 26 H 5.889208 3.859361 8.108473 8.794804 3.373413 27 H 5.783233 3.368477 7.615350 8.937301 3.826383 28 H 4.339000 2.142907 5.928884 7.414117 3.376570 29 N 4.784796 3.697628 7.301310 7.126494 2.419585 30 H 4.443502 3.954201 6.907706 6.440466 2.581399 31 H 5.558430 4.430135 7.930044 7.886983 3.254865 21 22 23 24 25 21 C 0.000000 22 C 1.389798 0.000000 23 C 2.400985 1.383870 0.000000 24 C 2.795559 2.411398 1.382385 0.000000 25 H 2.133594 3.367239 3.826605 3.376596 0.000000 26 H 2.140119 1.076320 2.138332 3.383393 4.259647 27 H 3.370956 2.126992 1.075658 2.128874 4.902162 28 H 3.867572 3.380906 2.135390 1.072091 4.267037 29 N 1.396844 2.422919 3.683063 4.191485 2.633612 30 H 2.024743 3.250725 4.406984 4.700042 2.408826 31 H 2.023162 2.576444 3.943790 4.704294 3.574076 26 27 28 29 30 26 H 0.000000 27 H 2.450073 0.000000 28 H 4.265172 2.454356 0.000000 29 N 2.654760 4.546299 5.263265 0.000000 30 H 3.580769 5.338799 5.758227 0.997065 0.000000 31 H 2.411532 4.644980 5.760829 0.997117 1.641535 31 31 H 0.000000 Stoichiometry C12H13N3O3 Framework group C1[X(C12H13N3O3)] Deg. of freedom 87 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 -3.005846 1.453955 0.081840 2 6 0 -3.361426 1.682449 1.542948 3 8 0 -2.321694 2.543460 -0.464731 4 8 0 0.201715 -2.927324 -0.425706 5 6 0 -0.425393 -1.917244 -0.315430 6 7 0 -1.805579 -1.945525 -0.466765 7 6 0 -2.697748 -0.916979 -0.355483 8 8 0 -3.879707 -1.076805 -0.471183 9 7 0 -2.124071 0.300622 -0.084959 10 6 0 -0.761936 0.426579 0.079844 11 6 0 0.110978 -0.579752 -0.026434 12 1 0 -3.893040 1.233702 -0.488759 13 1 0 -3.874176 0.816183 1.942882 14 1 0 -4.022681 2.538986 1.638861 15 1 0 -2.206789 -2.838052 -0.664543 16 1 0 -0.437203 1.422831 0.293805 17 6 0 1.574401 -0.359312 0.129838 18 1 0 -2.468893 1.871591 2.129502 19 1 0 -2.869360 3.315039 -0.418377 20 6 0 2.173467 0.728717 -0.493418 21 6 0 3.529500 0.998794 -0.329203 22 6 0 4.290005 0.149162 0.465337 23 6 0 3.695882 -0.942814 1.073368 24 6 0 2.347980 -1.206982 0.917276 25 1 0 1.589008 1.361967 -1.138414 26 1 0 5.342694 0.333721 0.592812 27 1 0 4.296502 -1.595741 1.681627 28 1 0 1.904769 -2.062025 1.388279 29 7 0 4.122665 2.068054 -1.004489 30 1 0 3.503398 2.822309 -1.208805 31 1 0 4.962973 2.403339 -0.585313 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7153172 0.2566933 0.2057803 Standard basis: 6-31G(d) (6D, 7F) There are 296 symmetry adapted cartesian basis functions of A symmetry. There are 296 symmetry adapted basis functions of A symmetry. 296 basis functions, 556 primitive gaussians, 296 cartesian basis functions 65 alpha electrons 65 beta electrons nuclear repulsion energy 1297.1594126543 Hartrees. NAtoms= 31 NActive= 31 NUniq= 31 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= 296 RedAO= T EigKep= 3.93D-04 NBF= 296 NBsUse= 296 1.00D-06 EigRej= -1.00D+00 NBFU= 296 Initial guess from the checkpoint file: "gau.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000398 -0.000410 0.000244 Ang= -0.07 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -849.968060845 A.U. after 11 cycles NFock= 11 Conv=0.53D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000106052 -0.000046661 0.000113178 2 6 0.000127081 -0.000021103 -0.000063421 3 8 -0.000015846 0.000132802 -0.000069488 4 8 -0.000259746 0.000264759 0.000142139 5 6 0.000168449 -0.000246781 -0.000514745 6 7 0.000084451 -0.000096645 0.000034628 7 6 -0.000189665 0.000164514 0.000453350 8 8 0.000301571 -0.000046199 -0.000123084 9 7 -0.000177049 -0.000015640 -0.000207911 10 6 0.000129584 -0.000112849 -0.000396181 11 6 0.000008019 -0.000037410 0.000535643 12 1 0.000051948 -0.000022825 0.000038881 13 1 0.000001683 0.000008552 0.000010293 14 1 0.000010328 -0.000004883 0.000046502 15 1 -0.000046290 0.000038967 0.000024892 16 1 0.000034576 0.000186153 0.000160196 17 6 0.000087229 -0.000151675 -0.000031814 18 1 -0.000008225 -0.000003686 -0.000039860 19 1 0.000102349 -0.000067713 0.000058381 20 6 -0.000104473 -0.000177629 0.000244619 21 6 0.000080389 0.000238592 0.000011839 22 6 0.000060398 0.000227353 0.000042763 23 6 -0.000231844 -0.000071980 0.000055214 24 6 -0.000000589 0.000162970 -0.000181511 25 1 -0.000149433 -0.000003137 -0.000252005 26 1 -0.000030717 -0.000032091 -0.000039408 27 1 0.000022524 0.000028134 0.000007362 28 1 -0.000057667 -0.000043340 -0.000035180 29 7 0.000065465 -0.000156436 -0.000133430 30 1 0.000094624 -0.000090794 -0.000004951 31 1 -0.000053072 -0.000003318 0.000113110 ------------------------------------------------------------------- Cartesian Forces: Max 0.000535643 RMS 0.000152807 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000325589 RMS 0.000090252 Search for a local minimum. Step number 57 out of a maximum of 168 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 48 49 50 51 52 53 54 55 56 57 DE= -1.14D-05 DEPred=-1.07D-05 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 4.26D-02 DXNew= 6.0000D-01 1.2793D-01 Trust test= 1.07D+00 RLast= 4.26D-02 DXMaxT set to 3.57D-01 ITU= 1 1 1 1 1 1 0 0 1 -1 1 -1 0 0 -1 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 -1 1 1 0 1 1 0 Eigenvalues --- 0.00275 0.00299 0.00455 0.00785 0.01221 Eigenvalues --- 0.01311 0.01361 0.01512 0.01655 0.01807 Eigenvalues --- 0.01880 0.01910 0.02016 0.02069 0.02148 Eigenvalues --- 0.02270 0.02293 0.02347 0.02412 0.02707 Eigenvalues --- 0.02757 0.02863 0.03204 0.04668 0.05528 Eigenvalues --- 0.05640 0.06019 0.06501 0.08330 0.12532 Eigenvalues --- 0.15244 0.15662 0.15854 0.15950 0.15992 Eigenvalues --- 0.16041 0.16068 0.16107 0.16247 0.16398 Eigenvalues --- 0.16751 0.18660 0.20209 0.20829 0.22476 Eigenvalues --- 0.23031 0.23509 0.24170 0.24237 0.24943 Eigenvalues --- 0.24997 0.25634 0.26307 0.27703 0.28469 Eigenvalues --- 0.31383 0.31704 0.33513 0.33745 0.33775 Eigenvalues --- 0.33880 0.34257 0.36212 0.36874 0.37239 Eigenvalues --- 0.38333 0.38392 0.38511 0.39331 0.39653 Eigenvalues --- 0.40670 0.41321 0.42742 0.44052 0.44677 Eigenvalues --- 0.48218 0.48674 0.48841 0.50308 0.51225 Eigenvalues --- 0.53111 0.55572 0.58838 0.60231 0.69286 Eigenvalues --- 0.87822 1.04380 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 57 56 55 54 53 RFO step: Lambda=-1.17814928D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.71033 1.05830 -0.63900 -0.73925 0.60961 Iteration 1 RMS(Cart)= 0.00490139 RMS(Int)= 0.00001415 Iteration 2 RMS(Cart)= 0.00001057 RMS(Int)= 0.00001300 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001300 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87430 -0.00004 0.00022 -0.00029 -0.00007 2.87423 R2 2.64145 -0.00008 0.00002 -0.00047 -0.00045 2.64100 R3 2.76154 0.00018 0.00043 -0.00039 0.00003 2.76157 R4 2.03636 0.00002 -0.00015 0.00020 0.00005 2.03640 R5 2.04691 0.00001 -0.00025 0.00027 0.00002 2.04693 R6 2.05287 0.00003 -0.00017 0.00022 0.00005 2.05291 R7 2.04967 -0.00001 -0.00005 0.00008 0.00003 2.04970 R8 1.79018 0.00014 -0.00002 0.00002 -0.00000 1.79018 R9 2.25637 0.00027 -0.00149 0.00186 0.00036 2.25674 R10 2.62435 0.00012 -0.00043 0.00042 -0.00001 2.62434 R11 2.77738 0.00015 0.00034 0.00019 0.00053 2.77792 R12 2.58157 0.00006 -0.00000 0.00012 0.00012 2.58169 R13 1.88660 0.00001 0.00006 -0.00008 -0.00002 1.88657 R14 2.26449 0.00027 -0.00063 0.00069 0.00007 2.26456 R15 2.59440 -0.00008 -0.00037 -0.00004 -0.00041 2.59399 R16 2.60374 0.00001 0.00050 -0.00039 0.00011 2.60384 R17 2.52544 0.00006 0.00011 -0.00025 -0.00013 2.52530 R18 2.02099 -0.00008 -0.00008 0.00005 -0.00002 2.02096 R19 2.81222 0.00021 0.00084 -0.00031 0.00052 2.81274 R20 2.62606 0.00010 -0.00073 0.00058 -0.00015 2.62592 R21 2.63007 0.00019 0.00050 -0.00021 0.00029 2.63035 R22 2.63122 -0.00016 -0.00042 -0.00004 -0.00046 2.63077 R23 2.03408 -0.00004 -0.00007 -0.00000 -0.00007 2.03402 R24 2.62634 0.00012 -0.00066 0.00062 -0.00004 2.62630 R25 2.63965 0.00023 0.00119 -0.00087 0.00032 2.63997 R26 2.61513 -0.00010 0.00010 -0.00025 -0.00015 2.61498 R27 2.03395 0.00004 0.00010 -0.00006 0.00004 2.03399 R28 2.61233 0.00010 -0.00073 0.00061 -0.00012 2.61221 R29 2.03270 0.00000 0.00011 -0.00012 -0.00002 2.03268 R30 2.02596 -0.00006 -0.00002 -0.00020 -0.00021 2.02575 R31 1.88418 0.00013 0.00000 0.00021 0.00021 1.88439 R32 1.88428 0.00010 0.00002 0.00014 0.00016 1.88444 A1 1.95299 0.00000 0.00045 -0.00013 0.00032 1.95331 A2 1.94902 0.00006 0.00035 -0.00018 0.00017 1.94919 A3 1.92505 -0.00006 -0.00116 0.00028 -0.00088 1.92417 A4 1.84959 0.00001 0.00137 -0.00117 0.00020 1.84979 A5 1.93396 -0.00002 -0.00036 0.00065 0.00029 1.93425 A6 1.84942 0.00001 -0.00060 0.00053 -0.00007 1.84935 A7 1.92325 0.00002 -0.00018 0.00009 -0.00009 1.92316 A8 1.92364 0.00006 -0.00021 0.00005 -0.00016 1.92348 A9 1.93190 -0.00007 0.00068 -0.00038 0.00030 1.93221 A10 1.88581 -0.00002 -0.00012 0.00020 0.00007 1.88588 A11 1.90639 0.00001 -0.00003 -0.00002 -0.00005 1.90634 A12 1.89194 0.00000 -0.00015 0.00007 -0.00008 1.89186 A13 1.91002 -0.00002 0.00097 -0.00068 0.00029 1.91031 A14 2.08826 0.00009 -0.00055 0.00030 -0.00025 2.08801 A15 2.20971 -0.00007 0.00053 -0.00041 0.00012 2.20983 A16 1.98521 -0.00002 0.00002 0.00011 0.00013 1.98534 A17 2.24572 0.00005 0.00042 -0.00050 -0.00007 2.24565 A18 2.02550 -0.00007 0.00012 -0.00025 -0.00013 2.02537 A19 2.01173 0.00002 -0.00056 0.00070 0.00015 2.01188 A20 2.13634 0.00011 -0.00016 0.00010 -0.00006 2.13628 A21 1.99423 -0.00006 -0.00021 0.00019 -0.00002 1.99422 A22 2.15253 -0.00005 0.00037 -0.00029 0.00008 2.15260 A23 2.06044 -0.00015 -0.00004 0.00001 -0.00004 2.06040 A24 2.10682 0.00009 0.00006 -0.00023 -0.00017 2.10665 A25 2.11501 0.00005 -0.00001 0.00012 0.00012 2.11512 A26 2.17413 0.00008 0.00015 0.00003 0.00018 2.17430 A27 1.99245 -0.00009 -0.00049 0.00030 -0.00019 1.99226 A28 2.11653 0.00001 0.00034 -0.00030 0.00004 2.11657 A29 2.05164 -0.00011 -0.00036 0.00001 -0.00035 2.05129 A30 2.11102 -0.00022 -0.00054 0.00037 -0.00018 2.11084 A31 2.12049 0.00033 0.00089 -0.00035 0.00054 2.12103 A32 2.08611 0.00027 0.00069 -0.00033 0.00036 2.08646 A33 2.11271 -0.00018 -0.00094 0.00054 -0.00040 2.11231 A34 2.08404 -0.00010 0.00022 -0.00016 0.00006 2.08409 A35 2.11625 0.00001 0.00020 -0.00025 -0.00005 2.11620 A36 2.08897 0.00010 0.00039 -0.00042 -0.00003 2.08894 A37 2.07757 -0.00011 -0.00062 0.00063 0.00002 2.07759 A38 2.07346 0.00006 -0.00041 0.00043 0.00002 2.07349 A39 2.10021 -0.00016 0.00014 -0.00002 0.00011 2.10032 A40 2.10828 0.00010 0.00023 -0.00036 -0.00012 2.10816 A41 2.09283 0.00004 0.00052 -0.00032 0.00020 2.09303 A42 2.09217 -0.00005 -0.00035 -0.00026 -0.00060 2.09157 A43 2.09805 0.00001 -0.00017 0.00055 0.00039 2.09844 A44 2.11740 -0.00008 -0.00013 -0.00005 -0.00019 2.11721 A45 2.08025 0.00008 0.00015 0.00023 0.00038 2.08063 A46 2.08553 0.00001 -0.00002 -0.00017 -0.00019 2.08533 A47 2.08226 0.00007 -0.00037 0.00032 -0.00006 2.08220 A48 2.09964 0.00001 -0.00016 0.00024 0.00007 2.09971 A49 2.10122 -0.00008 0.00053 -0.00055 -0.00002 2.10120 A50 1.99807 0.00005 0.00171 -0.00112 0.00066 1.99873 A51 1.99548 -0.00010 0.00115 -0.00130 -0.00008 1.99540 A52 1.93392 0.00001 0.00013 0.00024 0.00048 1.93440 D1 -3.12426 -0.00003 -0.00101 0.00052 -0.00050 -3.12475 D2 1.07920 -0.00005 -0.00061 0.00018 -0.00043 1.07877 D3 -1.01362 -0.00004 -0.00073 0.00031 -0.00042 -1.01404 D4 -1.05410 0.00002 0.00126 -0.00117 0.00009 -1.05401 D5 -3.13382 -0.00000 0.00165 -0.00150 0.00015 -3.13367 D6 1.05654 0.00000 0.00154 -0.00138 0.00016 1.05670 D7 0.99752 0.00003 -0.00001 -0.00044 -0.00046 0.99706 D8 -1.08220 0.00001 0.00038 -0.00077 -0.00039 -1.08260 D9 3.10816 0.00002 0.00027 -0.00065 -0.00038 3.10777 D10 -1.05887 0.00005 0.00130 -0.00019 0.00111 -1.05776 D11 3.09607 -0.00002 -0.00028 0.00086 0.00058 3.09665 D12 1.09753 -0.00003 -0.00015 0.00056 0.00041 1.09794 D13 1.63322 -0.00004 -0.00081 -0.00054 -0.00135 1.63187 D14 -1.46281 -0.00000 -0.00111 0.00190 0.00079 -1.46202 D15 -2.51918 -0.00000 0.00082 -0.00155 -0.00073 -2.51991 D16 0.66798 0.00004 0.00053 0.00088 0.00141 0.66939 D17 -0.46339 -0.00001 0.00078 -0.00111 -0.00033 -0.46372 D18 2.72377 0.00003 0.00048 0.00133 0.00181 2.72557 D19 3.11781 -0.00016 -0.00144 -0.00238 -0.00382 3.11399 D20 0.00108 -0.00013 -0.00147 -0.00001 -0.00147 -0.00039 D21 -0.02523 0.00005 0.00132 -0.00103 0.00029 -0.02493 D22 3.14123 0.00009 0.00130 0.00134 0.00264 -3.13932 D23 -3.12309 0.00013 0.00144 0.00227 0.00371 -3.11938 D24 0.02703 0.00013 0.00309 0.00022 0.00331 0.03035 D25 0.02007 -0.00010 -0.00155 0.00080 -0.00075 0.01932 D26 -3.11300 -0.00010 0.00011 -0.00125 -0.00114 -3.11414 D27 -3.10207 -0.00008 -0.00056 0.00137 0.00082 -3.10125 D28 0.02591 0.00003 -0.00038 0.00113 0.00075 0.02667 D29 0.01483 -0.00011 -0.00052 -0.00099 -0.00152 0.01331 D30 -3.14037 -0.00001 -0.00035 -0.00123 -0.00158 3.14123 D31 -3.11733 -0.00003 -0.00065 0.00143 0.00078 -3.11655 D32 -0.02152 -0.00006 -0.00035 -0.00102 -0.00137 -0.02290 D33 0.01051 0.00008 -0.00048 0.00120 0.00072 0.01123 D34 3.10631 0.00005 -0.00018 -0.00126 -0.00144 3.10487 D35 3.11611 -0.00003 0.00029 -0.00150 -0.00121 3.11490 D36 -0.03916 0.00011 0.00072 0.00037 0.00110 -0.03806 D37 0.02152 0.00001 -0.00002 0.00102 0.00100 0.02252 D38 -3.13375 0.00015 0.00042 0.00288 0.00331 -3.13044 D39 -0.02019 0.00008 0.00103 -0.00087 0.00016 -0.02003 D40 3.11282 0.00007 -0.00065 0.00120 0.00055 3.11337 D41 3.13600 -0.00007 0.00057 -0.00287 -0.00231 3.13370 D42 -0.01417 -0.00008 -0.00112 -0.00080 -0.00191 -0.01608 D43 2.35717 0.00002 0.00580 0.00042 0.00622 2.36339 D44 -0.81215 0.00006 0.00428 0.00246 0.00674 -0.80541 D45 -0.77555 0.00003 0.00753 -0.00172 0.00581 -0.76974 D46 2.33831 0.00006 0.00601 0.00032 0.00633 2.34465 D47 3.09744 -0.00004 0.00008 -0.00076 -0.00068 3.09677 D48 -0.07452 -0.00012 -0.00064 -0.00225 -0.00288 -0.07740 D49 -0.01688 -0.00007 0.00159 -0.00278 -0.00118 -0.01806 D50 3.09434 -0.00015 0.00088 -0.00427 -0.00339 3.09095 D51 -3.10409 0.00003 -0.00028 0.00065 0.00037 -3.10371 D52 0.04977 0.00001 0.00022 0.00028 0.00050 0.05027 D53 0.00981 0.00007 -0.00178 0.00268 0.00090 0.01071 D54 -3.11952 0.00005 -0.00129 0.00231 0.00103 -3.11850 D55 0.01084 0.00003 -0.00027 0.00090 0.00063 0.01147 D56 3.09946 0.00004 -0.00102 0.00192 0.00090 3.10036 D57 -3.10058 0.00010 0.00042 0.00240 0.00283 -3.09775 D58 -0.01196 0.00011 -0.00033 0.00342 0.00310 -0.00886 D59 0.00214 0.00002 -0.00085 0.00104 0.00019 0.00233 D60 3.12648 -0.00002 -0.00065 -0.00016 -0.00080 3.12568 D61 -3.08623 0.00002 -0.00010 0.00001 -0.00009 -3.08632 D62 0.03812 -0.00002 0.00011 -0.00119 -0.00108 0.03703 D63 0.49403 -0.00002 -0.00480 -0.00090 -0.00567 0.48836 D64 2.75183 -0.00006 -0.00150 -0.00287 -0.00441 2.74742 D65 -2.70161 -0.00001 -0.00558 0.00016 -0.00538 -2.70699 D66 -0.44380 -0.00005 -0.00228 -0.00181 -0.00413 -0.44793 D67 -0.00907 -0.00002 0.00066 -0.00111 -0.00046 -0.00953 D68 3.13598 -0.00002 0.00169 -0.00186 -0.00017 3.13580 D69 -3.13336 0.00002 0.00045 0.00010 0.00055 -3.13281 D70 0.01169 0.00001 0.00149 -0.00065 0.00083 0.01252 D71 0.00302 -0.00002 0.00068 -0.00077 -0.00009 0.00292 D72 3.13234 -0.00000 0.00017 -0.00040 -0.00022 3.13212 D73 3.14114 -0.00002 -0.00036 -0.00002 -0.00038 3.14077 D74 -0.01272 -0.00000 -0.00086 0.00036 -0.00051 -0.01323 Item Value Threshold Converged? Maximum Force 0.000326 0.000450 YES RMS Force 0.000090 0.000300 YES Maximum Displacement 0.022975 0.001800 NO RMS Displacement 0.004902 0.001200 NO Predicted change in Energy=-4.622766D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 6.833992 -5.016041 2.214202 2 6 0 6.975406 -4.611113 3.673452 3 8 0 6.505622 -6.367562 2.077351 4 8 0 2.890835 -2.107452 -0.180142 5 6 0 3.693303 -2.811920 0.354569 6 7 0 5.039900 -2.475228 0.310849 7 6 0 6.100676 -3.123593 0.877245 8 8 0 7.222150 -2.708193 0.801193 9 7 0 5.765926 -4.273019 1.548821 10 6 0 4.455353 -4.687541 1.644533 11 6 0 3.416817 -4.052303 1.093443 12 1 0 7.737106 -4.784593 1.673759 13 1 0 7.212941 -3.556893 3.747539 14 1 0 7.779719 -5.171180 4.142036 15 1 0 5.266325 -1.636699 -0.181357 16 1 0 4.321743 -5.590896 2.201148 17 6 0 2.030228 -4.580690 1.210168 18 1 0 6.058105 -4.809605 4.217175 19 1 0 7.190436 -6.898883 2.459637 20 6 0 1.794980 -5.936411 1.016273 21 6 0 0.521366 -6.477447 1.168748 22 6 0 -0.528711 -5.632732 1.508266 23 6 0 -0.296866 -4.280048 1.685374 24 6 0 0.969008 -3.743474 1.542332 25 1 0 2.603090 -6.579739 0.713571 26 1 0 -1.522906 -6.030829 1.615979 27 1 0 -1.118907 -3.635827 1.942761 28 1 0 1.130408 -2.691977 1.674407 29 7 0 0.296622 -7.833877 0.921289 30 1 0 1.090312 -8.418810 1.070525 31 1 0 -0.508980 -8.206425 1.375853 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.520978 0.000000 3 O 1.397557 2.419370 0.000000 4 O 5.453555 6.148352 6.025902 0.000000 5 C 4.263837 5.002427 4.849711 1.194214 0.000000 6 N 3.646540 4.428915 4.518754 2.234907 1.388739 7 C 2.430343 3.285825 3.482467 3.528978 2.483097 8 O 2.733756 3.454252 3.941189 4.481540 3.558510 9 N 1.461362 2.468037 2.283332 3.993137 2.803001 10 C 2.467865 3.236204 2.685778 3.526190 2.400558 11 C 3.723168 4.430832 3.983618 2.383510 1.470009 12 H 1.077619 2.146871 2.045784 5.838696 4.688714 13 H 2.150311 1.083186 3.345100 6.017321 4.945207 14 H 2.152908 1.086355 2.705102 7.208942 6.050604 15 H 4.429022 5.160199 5.386899 2.421686 2.035377 16 H 2.577212 3.188978 2.321177 4.455605 3.395216 17 C 4.926841 5.524806 4.896332 2.964880 2.574182 18 H 2.157897 1.084654 2.684464 6.055546 4.950026 19 H 1.931938 2.598746 0.947320 6.957932 5.776202 20 C 5.260586 5.971083 4.847879 4.158514 3.715363 21 C 6.563378 7.170172 6.053837 5.150800 4.915298 22 C 7.422133 7.876770 7.095469 5.193420 5.207053 23 C 7.188218 7.546389 7.126373 4.285062 4.455097 24 C 6.038946 6.432051 6.150299 3.055635 3.114540 25 H 4.753691 5.635027 4.139405 4.569778 3.938769 26 H 8.439515 8.858335 8.048821 6.172524 6.257905 27 H 8.076341 8.334529 8.100243 4.787555 5.134058 28 H 6.182517 6.468636 6.524201 2.622999 2.885271 29 N 7.235263 7.909915 6.483690 6.382401 6.089225 30 H 6.773234 7.477173 5.877661 6.681264 6.222971 31 H 8.049883 8.615176 7.285475 7.153833 6.913963 6 7 8 9 10 6 N 0.000000 7 C 1.366172 0.000000 8 O 2.248761 1.198351 0.000000 9 N 2.300378 1.372681 2.264556 0.000000 10 C 2.648535 2.396195 3.504883 1.377894 0.000000 11 C 2.394580 2.848217 4.046307 2.402998 1.336333 12 H 3.803368 2.463993 2.310408 2.040311 3.283318 13 H 4.207486 3.108612 3.066159 2.727828 3.647641 14 H 5.427040 4.203649 4.187890 3.403942 4.186029 15 H 0.998332 2.006896 2.436957 3.192695 3.646805 16 H 3.714345 3.317364 4.322292 2.061066 1.069449 17 C 3.781516 4.336186 5.534398 3.763614 2.466034 18 H 4.663201 3.741602 4.176107 2.737409 3.033513 19 H 5.367571 4.236078 4.507030 3.123136 3.610416 20 C 4.796552 5.144929 6.318372 4.338075 3.005324 21 C 6.096794 6.516288 7.696939 5.701699 4.348148 22 C 6.512531 7.116371 8.314369 6.439948 5.074727 23 C 5.798944 6.551259 7.732276 6.064334 4.769832 24 C 4.438148 5.211584 6.381448 4.826063 3.613351 25 H 4.790327 4.919842 6.027625 4.002766 2.806775 26 H 7.577340 8.192481 9.390410 7.498099 6.127383 27 H 6.476190 7.315743 8.469765 6.925470 5.680442 28 H 4.146130 5.052258 6.154030 4.899336 3.877941 29 N 7.182370 7.475009 8.616844 6.556432 5.264747 30 H 7.176525 7.292491 8.383503 6.267194 5.057208 31 H 8.048038 8.352924 9.504270 7.407837 6.090922 11 12 13 14 15 11 C 0.000000 12 H 4.420171 0.000000 13 H 4.658348 2.466285 0.000000 14 H 5.438816 2.498731 1.755788 0.000000 15 H 3.298626 4.410833 4.786719 6.123842 0.000000 16 H 2.100754 3.548657 3.858434 3.987582 4.712137 17 C 1.488438 5.729307 5.860625 6.480832 4.590833 18 H 4.160242 3.047727 1.767340 1.760778 5.480998 19 H 4.920336 2.320922 3.581634 2.482475 6.194161 20 C 2.487202 6.088337 6.517378 6.795078 5.654386 21 C 3.777649 7.428842 7.743188 7.951758 6.911603 22 C 4.270483 8.310865 8.322057 8.728104 7.239168 23 C 3.767451 8.049808 7.821296 8.488847 6.435920 24 C 2.507717 6.848967 6.624533 7.428499 5.086898 25 H 2.682236 5.522919 6.292320 6.366782 5.685716 26 H 5.346819 9.343676 9.326249 9.677748 8.284471 27 H 4.633313 8.934260 8.525441 9.294067 7.019942 28 H 2.723173 6.930187 6.484069 7.513253 4.654383 29 N 4.905666 8.076209 8.609050 8.570876 8.019900 30 H 4.947680 7.599428 8.263851 8.045462 8.062464 31 H 5.722619 8.932839 9.320466 9.250244 8.884838 16 17 18 19 20 16 H 0.000000 17 C 2.693251 0.000000 18 H 2.773037 5.031729 0.000000 19 H 3.163392 5.793353 2.955706 0.000000 20 C 2.812089 1.389574 5.448826 5.667504 0.000000 21 C 4.036668 2.424060 6.536825 6.805916 1.392142 22 C 4.899872 2.782773 7.169511 7.879942 2.394539 23 C 4.828653 2.394070 6.861203 7.969785 2.750827 24 C 3.884306 1.391923 5.847250 7.035923 2.401653 25 H 2.478804 2.137984 5.229317 4.918775 1.076356 26 H 5.890322 3.859061 8.107364 8.797023 3.372970 27 H 5.787032 3.368459 7.619726 8.942029 3.826461 28 H 4.343478 2.142995 5.935673 7.418799 3.376558 29 N 4.782322 3.697576 7.294092 7.124984 2.419603 30 H 4.440446 3.953999 6.899764 6.438270 2.581047 31 H 5.554997 4.429558 7.920738 7.884495 3.254303 21 22 23 24 25 21 C 0.000000 22 C 1.389777 0.000000 23 C 2.401035 1.383789 0.000000 24 C 2.795453 2.411145 1.382320 0.000000 25 H 2.133359 3.366978 3.826581 3.376606 0.000000 26 H 2.139751 1.076340 2.138510 3.383350 4.259048 27 H 3.371113 2.127145 1.075650 2.128691 4.902121 28 H 3.867351 3.380579 2.135228 1.071979 4.266930 29 N 1.397014 2.422965 3.683172 4.191563 2.633591 30 H 2.025398 3.251936 4.408135 4.700647 2.407923 31 H 2.023331 2.577173 3.944266 4.704263 3.573472 26 27 28 29 30 26 H 0.000000 27 H 2.450722 0.000000 28 H 4.265140 2.454035 0.000000 29 N 2.654103 4.546511 5.263224 0.000000 30 H 3.581743 5.340260 5.758723 0.997176 0.000000 31 H 2.412245 4.645833 5.760717 0.997203 1.641970 31 31 H 0.000000 Stoichiometry C12H13N3O3 Framework group C1[X(C12H13N3O3)] Deg. of freedom 87 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 -3.005677 1.454248 0.081402 2 6 0 -3.359251 1.683451 1.542849 3 8 0 -2.323008 2.543389 -0.467140 4 8 0 0.200502 -2.928480 -0.421961 5 6 0 -0.425897 -1.917300 -0.315727 6 7 0 -1.806265 -1.945721 -0.465294 7 6 0 -2.698255 -0.916949 -0.353899 8 8 0 -3.880457 -1.077015 -0.467135 9 7 0 -2.124133 0.300844 -0.086289 10 6 0 -0.761820 0.426897 0.077433 11 6 0 0.111085 -0.579404 -0.028306 12 1 0 -3.894129 1.233267 -0.487003 13 1 0 -3.871383 0.817300 1.943844 14 1 0 -4.020497 2.539992 1.639064 15 1 0 -2.207828 -2.838839 -0.659598 16 1 0 -0.437296 1.423013 0.292276 17 6 0 1.574936 -0.359489 0.127337 18 1 0 -2.466101 1.873062 2.128344 19 1 0 -2.870377 3.315117 -0.419839 20 6 0 2.173498 0.731542 -0.490961 21 6 0 3.529336 1.000949 -0.326088 22 6 0 4.290473 0.147214 0.463398 23 6 0 3.697258 -0.948290 1.065759 24 6 0 2.349323 -1.211731 0.909296 25 1 0 1.589115 1.366550 -1.134235 26 1 0 5.343317 0.331410 0.590277 27 1 0 4.298242 -1.604559 1.670036 28 1 0 1.906718 -2.069529 1.375581 29 7 0 4.122051 2.074252 -0.995684 30 1 0 3.501823 2.827816 -1.200181 31 1 0 4.960477 2.409800 -0.572759 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7152166 0.2567883 0.2056754 Standard basis: 6-31G(d) (6D, 7F) There are 296 symmetry adapted cartesian basis functions of A symmetry. There are 296 symmetry adapted basis functions of A symmetry. 296 basis functions, 556 primitive gaussians, 296 cartesian basis functions 65 alpha electrons 65 beta electrons nuclear repulsion energy 1297.1539845271 Hartrees. NAtoms= 31 NActive= 31 NUniq= 31 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= 296 RedAO= T EigKep= 3.93D-04 NBF= 296 NBsUse= 296 1.00D-06 EigRej= -1.00D+00 NBFU= 296 Initial guess from the checkpoint file: "gau.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000363 -0.000079 0.000012 Ang= -0.04 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -849.968065575 A.U. after 11 cycles NFock= 11 Conv=0.64D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000064563 0.000132321 0.000110849 2 6 0.000074383 -0.000039515 -0.000000083 3 8 -0.000106762 0.000015347 -0.000092392 4 8 0.000009720 -0.000092038 0.000037145 5 6 -0.000065210 0.000202588 -0.000062969 6 7 0.000055980 -0.000227550 -0.000039819 7 6 -0.000131218 0.000290356 0.000303413 8 8 0.000249621 -0.000048466 -0.000117189 9 7 -0.000247459 -0.000174158 -0.000112329 10 6 0.000172048 -0.000080285 -0.000159615 11 6 -0.000185461 -0.000021016 0.000118076 12 1 0.000019673 -0.000069901 -0.000021541 13 1 0.000007605 -0.000003216 0.000014242 14 1 0.000003059 0.000014881 0.000043938 15 1 -0.000028794 0.000032946 0.000002992 16 1 0.000038345 0.000122044 0.000076525 17 6 0.000205417 0.000203842 -0.000047658 18 1 -0.000008637 -0.000006675 -0.000047858 19 1 0.000112028 -0.000045145 0.000061025 20 6 0.000032847 -0.000144320 0.000080604 21 6 0.000040631 -0.000006856 0.000046656 22 6 -0.000088400 0.000089742 0.000013762 23 6 -0.000219804 -0.000095170 0.000091793 24 6 0.000142366 0.000058900 -0.000120579 25 1 -0.000094484 -0.000055371 -0.000118694 26 1 -0.000036733 0.000019129 0.000002115 27 1 -0.000008041 0.000002144 -0.000015184 28 1 -0.000044539 -0.000024957 -0.000000084 29 7 0.000005539 -0.000077754 -0.000151756 30 1 -0.000010691 0.000030392 0.000044942 31 1 0.000042409 -0.000002242 0.000059669 ------------------------------------------------------------------- Cartesian Forces: Max 0.000303413 RMS 0.000104886 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000231719 RMS 0.000059917 Search for a local minimum. Step number 58 out of a maximum of 168 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 48 49 50 51 52 53 54 55 56 57 58 DE= -4.73D-06 DEPred=-4.62D-06 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 2.01D-02 DXNew= 6.0000D-01 6.0292D-02 Trust test= 1.02D+00 RLast= 2.01D-02 DXMaxT set to 3.57D-01 ITU= 1 1 1 1 1 1 1 0 0 1 -1 1 -1 0 0 -1 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 -1 1 1 0 1 1 0 Eigenvalues --- 0.00275 0.00300 0.00488 0.00772 0.01234 Eigenvalues --- 0.01312 0.01367 0.01504 0.01665 0.01747 Eigenvalues --- 0.01845 0.01917 0.02001 0.02079 0.02159 Eigenvalues --- 0.02197 0.02296 0.02351 0.02410 0.02629 Eigenvalues --- 0.02720 0.03179 0.04217 0.04763 0.05523 Eigenvalues --- 0.05644 0.05795 0.06371 0.08438 0.12640 Eigenvalues --- 0.15206 0.15489 0.15876 0.15959 0.16010 Eigenvalues --- 0.16039 0.16073 0.16109 0.16225 0.16483 Eigenvalues --- 0.16829 0.18695 0.20230 0.20826 0.22509 Eigenvalues --- 0.22941 0.23468 0.24031 0.24637 0.24899 Eigenvalues --- 0.24984 0.25235 0.26209 0.27589 0.28730 Eigenvalues --- 0.31691 0.31963 0.33067 0.33738 0.33772 Eigenvalues --- 0.33893 0.34031 0.36240 0.36617 0.37244 Eigenvalues --- 0.38347 0.38384 0.38729 0.39265 0.39456 Eigenvalues --- 0.40713 0.41260 0.43131 0.44303 0.45077 Eigenvalues --- 0.48234 0.48512 0.48838 0.50628 0.51339 Eigenvalues --- 0.53310 0.55693 0.58460 0.60287 0.71262 Eigenvalues --- 0.89616 1.03639 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 58 57 56 55 54 53 RFO step: Lambda=-3.34269818D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.17670 -0.11584 0.05408 -0.13244 -0.08090 RFO-DIIS coefs: 0.09840 Iteration 1 RMS(Cart)= 0.00171843 RMS(Int)= 0.00000226 Iteration 2 RMS(Cart)= 0.00000190 RMS(Int)= 0.00000192 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000192 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87423 0.00001 -0.00004 0.00001 -0.00003 2.87420 R2 2.64100 0.00003 -0.00020 0.00012 -0.00008 2.64092 R3 2.76157 0.00015 0.00012 0.00020 0.00033 2.76190 R4 2.03640 0.00001 -0.00001 0.00003 0.00002 2.03642 R5 2.04693 -0.00000 -0.00005 0.00004 -0.00001 2.04692 R6 2.05291 0.00001 -0.00002 0.00005 0.00002 2.05293 R7 2.04970 -0.00002 0.00002 -0.00003 -0.00001 2.04968 R8 1.79018 0.00013 -0.00006 0.00021 0.00015 1.79033 R9 2.25674 -0.00008 -0.00029 0.00008 -0.00021 2.25653 R10 2.62434 0.00007 -0.00004 0.00007 0.00004 2.62437 R11 2.77792 0.00004 0.00022 0.00006 0.00028 2.77819 R12 2.58169 0.00002 0.00006 -0.00004 0.00001 2.58170 R13 1.88657 0.00002 0.00000 0.00004 0.00004 1.88661 R14 2.26456 0.00022 -0.00015 0.00018 0.00003 2.26458 R15 2.59399 0.00005 -0.00019 0.00014 -0.00005 2.59394 R16 2.60384 -0.00005 0.00013 -0.00019 -0.00006 2.60378 R17 2.52530 0.00015 -0.00004 0.00012 0.00008 2.52538 R18 2.02096 -0.00007 -0.00002 -0.00003 -0.00006 2.02091 R19 2.81274 0.00002 0.00027 -0.00018 0.00009 2.81283 R20 2.62592 0.00022 -0.00021 0.00037 0.00017 2.62608 R21 2.63035 0.00009 0.00004 0.00002 0.00006 2.63041 R22 2.63077 0.00005 -0.00019 -0.00022 -0.00041 2.63036 R23 2.03402 -0.00000 -0.00003 0.00006 0.00003 2.03405 R24 2.62630 0.00013 -0.00006 0.00013 0.00007 2.62637 R25 2.63997 0.00005 0.00015 0.00035 0.00049 2.64047 R26 2.61498 -0.00005 -0.00006 -0.00014 -0.00020 2.61478 R27 2.03399 0.00003 0.00004 0.00001 0.00005 2.03404 R28 2.61221 0.00023 -0.00019 0.00046 0.00027 2.61248 R29 2.03268 0.00000 0.00002 -0.00002 0.00000 2.03269 R30 2.02575 -0.00003 -0.00002 -0.00013 -0.00015 2.02559 R31 1.88439 -0.00002 0.00005 -0.00001 0.00004 1.88443 R32 1.88444 -0.00001 0.00005 0.00005 0.00009 1.88453 A1 1.95331 -0.00001 0.00016 -0.00002 0.00014 1.95345 A2 1.94919 0.00005 0.00007 0.00025 0.00032 1.94951 A3 1.92417 0.00001 -0.00035 0.00015 -0.00020 1.92397 A4 1.84979 -0.00002 0.00014 -0.00005 0.00009 1.84988 A5 1.93425 -0.00003 0.00009 -0.00039 -0.00030 1.93395 A6 1.84935 0.00000 -0.00010 0.00004 -0.00006 1.84929 A7 1.92316 0.00002 -0.00007 0.00013 0.00006 1.92322 A8 1.92348 0.00008 -0.00016 0.00041 0.00025 1.92373 A9 1.93221 -0.00008 0.00033 -0.00049 -0.00016 1.93204 A10 1.88588 -0.00003 -0.00001 -0.00006 -0.00007 1.88581 A11 1.90634 0.00002 -0.00003 -0.00001 -0.00004 1.90630 A12 1.89186 0.00000 -0.00006 0.00003 -0.00003 1.89183 A13 1.91031 -0.00006 0.00032 -0.00033 -0.00001 1.91029 A14 2.08801 0.00008 -0.00029 0.00025 -0.00004 2.08797 A15 2.20983 -0.00006 0.00026 -0.00022 0.00004 2.20988 A16 1.98534 -0.00001 0.00003 -0.00003 -0.00000 1.98534 A17 2.24565 0.00008 0.00008 0.00009 0.00017 2.24582 A18 2.02537 -0.00007 -0.00001 -0.00022 -0.00023 2.02514 A19 2.01188 -0.00001 -0.00009 0.00011 0.00002 2.01189 A20 2.13628 0.00010 -0.00007 0.00029 0.00022 2.13650 A21 1.99422 -0.00007 -0.00008 -0.00012 -0.00021 1.99401 A22 2.15260 -0.00003 0.00015 -0.00014 0.00001 2.15261 A23 2.06040 -0.00010 0.00004 -0.00026 -0.00022 2.06018 A24 2.10665 0.00008 -0.00009 0.00019 0.00010 2.10675 A25 2.11512 0.00002 0.00003 0.00005 0.00008 2.11520 A26 2.17430 0.00007 0.00013 0.00008 0.00021 2.17451 A27 1.99226 -0.00008 -0.00017 -0.00006 -0.00024 1.99202 A28 2.11657 0.00001 0.00006 -0.00001 0.00005 2.11661 A29 2.05129 -0.00008 -0.00020 -0.00009 -0.00029 2.05100 A30 2.11084 -0.00004 -0.00023 0.00013 -0.00010 2.11074 A31 2.12103 0.00013 0.00043 -0.00004 0.00039 2.12142 A32 2.08646 0.00012 0.00027 -0.00007 0.00020 2.08667 A33 2.11231 0.00001 -0.00043 0.00036 -0.00007 2.11224 A34 2.08409 -0.00013 0.00015 -0.00030 -0.00015 2.08394 A35 2.11620 0.00002 0.00001 0.00002 0.00003 2.11624 A36 2.08894 0.00009 0.00006 0.00030 0.00036 2.08930 A37 2.07759 -0.00012 -0.00010 -0.00034 -0.00043 2.07716 A38 2.07349 0.00007 -0.00014 0.00028 0.00014 2.07363 A39 2.10032 -0.00012 0.00025 -0.00017 0.00008 2.10040 A40 2.10816 0.00005 -0.00010 -0.00014 -0.00024 2.10792 A41 2.09303 -0.00004 0.00016 -0.00016 0.00001 2.09304 A42 2.09157 0.00005 -0.00027 0.00026 -0.00001 2.09156 A43 2.09844 -0.00001 0.00010 -0.00010 -0.00000 2.09844 A44 2.11721 -0.00000 -0.00004 -0.00007 -0.00012 2.11710 A45 2.08063 -0.00000 0.00010 0.00001 0.00011 2.08075 A46 2.08533 0.00001 -0.00006 0.00006 0.00000 2.08534 A47 2.08220 0.00008 -0.00014 0.00022 0.00008 2.08228 A48 2.09971 -0.00000 -0.00004 0.00006 0.00002 2.09973 A49 2.10120 -0.00008 0.00018 -0.00027 -0.00009 2.10111 A50 1.99873 -0.00006 0.00050 -0.00167 -0.00116 1.99757 A51 1.99540 -0.00003 0.00023 -0.00137 -0.00113 1.99427 A52 1.93440 -0.00001 0.00015 -0.00135 -0.00118 1.93321 D1 -3.12475 -0.00000 0.00006 -0.00037 -0.00031 -3.12506 D2 1.07877 -0.00002 0.00022 -0.00063 -0.00041 1.07836 D3 -1.01404 -0.00002 0.00019 -0.00062 -0.00042 -1.01447 D4 -1.05401 -0.00000 0.00040 -0.00028 0.00012 -1.05389 D5 -3.13367 -0.00002 0.00056 -0.00054 0.00002 -3.13365 D6 1.05670 -0.00002 0.00053 -0.00053 0.00001 1.05671 D7 0.99706 0.00004 0.00009 0.00003 0.00012 0.99718 D8 -1.08260 0.00002 0.00025 -0.00023 0.00002 -1.08258 D9 3.10777 0.00002 0.00022 -0.00022 0.00001 3.10778 D10 -1.05776 0.00002 0.00046 0.00048 0.00093 -1.05682 D11 3.09665 -0.00002 0.00018 0.00021 0.00039 3.09704 D12 1.09794 -0.00000 0.00018 0.00038 0.00056 1.09850 D13 1.63187 0.00000 -0.00045 -0.00020 -0.00065 1.63122 D14 -1.46202 0.00001 -0.00009 0.00037 0.00027 -1.46175 D15 -2.51991 0.00001 -0.00012 -0.00011 -0.00022 -2.52013 D16 0.66939 0.00002 0.00024 0.00046 0.00070 0.67008 D17 -0.46372 -0.00003 0.00000 -0.00055 -0.00055 -0.46427 D18 2.72557 -0.00002 0.00036 0.00001 0.00037 2.72595 D19 3.11399 -0.00002 -0.00087 0.00007 -0.00080 3.11319 D20 -0.00039 0.00001 -0.00018 0.00117 0.00100 0.00060 D21 -0.02493 -0.00003 0.00004 -0.00148 -0.00144 -0.02638 D22 -3.13932 -0.00001 0.00073 -0.00038 0.00035 -3.13897 D23 -3.11938 -0.00003 0.00066 -0.00096 -0.00030 -3.11969 D24 0.03035 -0.00001 0.00118 -0.00148 -0.00029 0.03005 D25 0.01932 -0.00001 -0.00033 0.00072 0.00039 0.01971 D26 -3.11414 0.00000 0.00020 0.00021 0.00040 -3.11373 D27 -3.10125 -0.00006 0.00010 -0.00021 -0.00011 -3.10136 D28 0.02667 0.00006 0.00033 0.00162 0.00196 0.02862 D29 0.01331 -0.00008 -0.00059 -0.00131 -0.00190 0.01141 D30 3.14123 0.00004 -0.00036 0.00052 0.00017 3.14140 D31 -3.11655 -0.00004 -0.00007 -0.00044 -0.00051 -3.11705 D32 -0.02290 -0.00005 -0.00043 -0.00101 -0.00143 -0.02433 D33 0.01123 0.00008 0.00017 0.00142 0.00158 0.01281 D34 3.10487 0.00007 -0.00019 0.00085 0.00066 3.10553 D35 3.11490 0.00000 -0.00020 -0.00011 -0.00031 3.11460 D36 -0.03806 0.00006 0.00085 0.00044 0.00129 -0.03677 D37 0.02252 0.00002 0.00017 0.00049 0.00065 0.02317 D38 -3.13044 0.00007 0.00122 0.00103 0.00225 -3.12820 D39 -0.02003 0.00001 0.00024 -0.00032 -0.00009 -0.02012 D40 3.11337 0.00000 -0.00029 0.00019 -0.00010 3.11327 D41 3.13370 -0.00004 -0.00088 -0.00090 -0.00179 3.13191 D42 -0.01608 -0.00006 -0.00141 -0.00039 -0.00180 -0.01788 D43 2.36339 -0.00001 0.00259 -0.00022 0.00237 2.36576 D44 -0.80541 -0.00001 0.00225 -0.00059 0.00166 -0.80375 D45 -0.76974 0.00001 0.00314 -0.00075 0.00239 -0.76735 D46 2.34465 0.00000 0.00280 -0.00113 0.00167 2.34632 D47 3.09677 -0.00003 -0.00042 -0.00059 -0.00101 3.09576 D48 -0.07740 -0.00007 -0.00145 -0.00111 -0.00256 -0.07996 D49 -0.01806 -0.00003 -0.00008 -0.00023 -0.00030 -0.01836 D50 3.09095 -0.00007 -0.00110 -0.00075 -0.00186 3.08910 D51 -3.10371 0.00003 0.00042 0.00070 0.00112 -3.10259 D52 0.05027 0.00001 0.00054 0.00029 0.00083 0.05110 D53 0.01071 0.00003 0.00008 0.00033 0.00041 0.01112 D54 -3.11850 0.00001 0.00020 -0.00008 0.00012 -3.11838 D55 0.01147 0.00001 0.00008 0.00013 0.00021 0.01168 D56 3.10036 0.00001 0.00025 -0.00041 -0.00016 3.10020 D57 -3.09775 0.00004 0.00109 0.00064 0.00174 -3.09601 D58 -0.00886 0.00004 0.00127 0.00009 0.00136 -0.00750 D59 0.00233 0.00001 -0.00009 -0.00014 -0.00022 0.00210 D60 3.12568 -0.00001 -0.00048 -0.00017 -0.00065 3.12503 D61 -3.08632 0.00001 -0.00027 0.00042 0.00014 -3.08618 D62 0.03703 0.00000 -0.00067 0.00038 -0.00028 0.03675 D63 0.48836 0.00003 -0.00085 0.00185 0.00100 0.48936 D64 2.74742 -0.00006 0.00014 -0.00304 -0.00291 2.74451 D65 -2.70699 0.00003 -0.00067 0.00130 0.00063 -2.70636 D66 -0.44793 -0.00006 0.00031 -0.00359 -0.00328 -0.45121 D67 -0.00953 -0.00000 0.00010 0.00024 0.00035 -0.00918 D68 3.13580 -0.00002 0.00024 -0.00026 -0.00002 3.13578 D69 -3.13281 0.00001 0.00050 0.00028 0.00077 -3.13203 D70 0.01252 -0.00000 0.00064 -0.00023 0.00041 0.01293 D71 0.00292 -0.00002 -0.00010 -0.00034 -0.00044 0.00248 D72 3.13212 0.00000 -0.00022 0.00007 -0.00015 3.13197 D73 3.14077 -0.00000 -0.00024 0.00017 -0.00007 3.14070 D74 -0.01323 0.00002 -0.00036 0.00058 0.00022 -0.01300 Item Value Threshold Converged? Maximum Force 0.000232 0.000450 YES RMS Force 0.000060 0.000300 YES Maximum Displacement 0.009471 0.001800 NO RMS Displacement 0.001718 0.001200 NO Predicted change in Energy=-1.621116D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 6.834148 -5.016184 2.213687 2 6 0 6.975398 -4.612656 3.673323 3 8 0 6.506646 -6.367713 2.075290 4 8 0 2.890988 -2.106176 -0.178972 5 6 0 3.693249 -2.810926 0.355432 6 7 0 5.039910 -2.474392 0.311864 7 6 0 6.100648 -3.122499 0.878642 8 8 0 7.222233 -2.707353 0.802597 9 7 0 5.765906 -4.272900 1.548501 10 6 0 4.455388 -4.687605 1.643714 11 6 0 3.416655 -4.052146 1.093152 12 1 0 7.737330 -4.783919 1.673687 13 1 0 7.212567 -3.558435 3.748516 14 1 0 7.779795 -5.172858 4.141631 15 1 0 5.266147 -1.635179 -0.179306 16 1 0 4.321882 -5.590610 2.200860 17 6 0 2.029976 -4.580617 1.209029 18 1 0 6.058053 -4.811959 4.216658 19 1 0 7.191481 -6.899054 2.457709 20 6 0 1.794855 -5.936662 1.016609 21 6 0 0.521495 -6.477607 1.169556 22 6 0 -0.528918 -5.632744 1.507816 23 6 0 -0.297474 -4.279916 1.683499 24 6 0 0.968434 -3.743218 1.539829 25 1 0 2.602499 -6.580306 0.713286 26 1 0 -1.523143 -6.030910 1.615261 27 1 0 -1.119684 -3.635511 1.939896 28 1 0 1.129522 -2.691600 1.670661 29 7 0 0.296758 -7.834538 0.923366 30 1 0 1.090856 -8.418501 1.074341 31 1 0 -0.507601 -8.206306 1.380865 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.520961 0.000000 3 O 1.397513 2.419434 0.000000 4 O 5.453575 6.148579 6.026224 0.000000 5 C 4.263980 5.002713 4.850139 1.194104 0.000000 6 N 3.646495 4.429186 4.518731 2.234809 1.388759 7 C 2.430310 3.285726 3.482558 3.528935 2.483223 8 O 2.733585 3.454298 3.940818 4.481582 3.558710 9 N 1.461535 2.468436 2.283515 3.992995 2.802979 10 C 2.468063 3.236569 2.686388 3.526090 2.400510 11 C 3.723470 4.431265 3.984280 2.383574 1.470157 12 H 1.077629 2.146722 2.045550 5.838637 4.688826 13 H 2.150333 1.083183 3.345153 6.017497 4.945441 14 H 2.153082 1.086366 2.705245 7.209201 6.050940 15 H 4.429022 5.160393 5.386921 2.421408 2.035273 16 H 2.577133 3.188368 2.322251 4.455596 3.395206 17 C 4.927385 5.525484 4.897417 2.964920 2.574278 18 H 2.157759 1.084646 2.684598 6.055834 4.950302 19 H 1.931950 2.598465 0.947400 6.958305 5.776676 20 C 5.260680 5.970691 4.848462 4.159753 3.716353 21 C 6.563198 7.169363 6.054293 5.151935 4.916032 22 C 7.422476 7.876850 7.096574 5.194005 5.207431 23 C 7.189105 7.547503 7.128005 4.284885 4.455060 24 C 6.039961 6.433610 6.151950 3.054570 3.113933 25 H 4.754423 5.635221 4.140364 4.571345 3.940307 26 H 8.439911 8.858457 8.050004 6.173117 6.258291 27 H 8.077417 8.336063 8.102109 4.786853 5.133691 28 H 6.183957 6.471119 6.526177 2.620425 2.883879 29 N 7.235021 7.908667 6.483920 6.384302 6.090597 30 H 6.771948 7.474423 5.876939 6.682568 6.223678 31 H 8.048090 8.611908 7.284388 7.155074 6.914389 6 7 8 9 10 6 N 0.000000 7 C 1.366179 0.000000 8 O 2.248916 1.198366 0.000000 9 N 2.300211 1.372656 2.264553 0.000000 10 C 2.648359 2.396200 3.504898 1.377862 0.000000 11 C 2.394718 2.848522 4.046642 2.403135 1.336373 12 H 3.803229 2.463968 2.310032 2.040422 3.283492 13 H 4.207869 3.108470 3.066411 2.728251 3.647910 14 H 5.427320 4.203642 4.187928 3.404408 4.186494 15 H 0.998353 2.006930 2.437204 3.192593 3.646647 16 H 3.714120 3.317204 4.322077 2.060859 1.069417 17 C 3.781639 4.336546 5.534784 3.763921 2.466378 18 H 4.663502 3.741449 4.176182 2.737699 3.033815 19 H 5.367638 4.236240 4.506739 3.123396 3.610997 20 C 4.797329 5.145717 6.319072 4.338232 3.005302 21 C 6.097331 6.516773 7.697361 5.701595 4.347925 22 C 6.512859 7.116764 8.314781 6.440158 5.074945 23 C 5.799049 6.551594 7.732719 6.064887 4.770482 24 C 4.437875 5.211726 6.381734 4.826632 3.614071 25 H 4.791727 4.921465 6.029070 4.003604 2.807350 26 H 7.577687 8.192903 9.390850 7.498353 6.127652 27 H 6.476055 7.315917 8.470095 6.926096 5.681202 28 H 4.145436 5.052233 6.154260 4.900152 3.878936 29 N 7.183495 7.475992 8.617703 6.556496 5.264627 30 H 7.176965 7.292732 8.383605 6.266332 5.056070 31 H 8.048136 8.352621 9.503852 7.406529 6.089467 11 12 13 14 15 11 C 0.000000 12 H 4.420492 0.000000 13 H 4.658718 2.466192 0.000000 14 H 5.439320 2.498765 1.755747 0.000000 15 H 3.298712 4.410770 4.786988 6.124058 0.000000 16 H 2.100791 3.548796 3.857594 3.987263 4.711928 17 C 1.488485 5.729845 5.861151 6.481613 4.590847 18 H 4.160599 3.047534 1.767309 1.760759 5.481199 19 H 4.920997 2.320870 3.581390 2.482228 6.194282 20 C 2.487467 6.088808 6.516969 6.794752 5.655337 21 C 3.777652 7.429065 7.742289 7.951007 6.912327 22 C 4.270572 8.311370 8.321904 8.728298 7.239453 23 C 3.767644 8.050602 7.822119 8.490114 6.435725 24 C 2.507737 6.849740 6.625832 7.430201 5.086216 25 H 2.683047 5.524117 6.292619 6.367012 5.687356 26 H 5.346935 9.344237 9.326121 9.677988 8.284768 27 H 4.633458 8.935122 8.526632 9.295795 7.019343 28 H 2.723156 6.931157 6.486318 7.515881 4.652963 29 N 4.906024 8.076594 8.607842 8.569574 8.021394 30 H 4.947196 7.599014 8.261162 8.042659 8.063383 31 H 5.721854 8.931818 9.317160 9.246867 8.885382 16 17 18 19 20 16 H 0.000000 17 C 2.693816 0.000000 18 H 2.772008 5.032370 0.000000 19 H 3.164269 5.794435 2.955423 0.000000 20 C 2.812129 1.389663 5.447947 5.668028 0.000000 21 C 4.036495 2.423973 6.535494 6.806297 1.391927 22 C 4.900239 2.782838 7.169358 7.881015 2.394488 23 C 4.829496 2.394279 6.862411 7.971433 2.750889 24 C 3.885284 1.391955 5.849089 7.037622 2.401650 25 H 2.479648 2.138294 5.228912 4.919692 1.076371 26 H 5.890764 3.859149 8.107258 8.798185 3.372888 27 H 5.788018 3.368643 7.621521 8.943954 3.826525 28 H 4.344713 2.142967 5.938723 7.420880 3.376518 29 N 4.782136 3.697790 7.292069 7.125065 2.419695 30 H 4.439092 3.953408 6.895966 6.437395 2.580402 31 H 5.553212 4.428820 7.916509 7.883170 3.253501 21 22 23 24 25 21 C 0.000000 22 C 1.389813 0.000000 23 C 2.400978 1.383681 0.000000 24 C 2.795306 2.411098 1.382465 0.000000 25 H 2.132911 3.366739 3.826612 3.376746 0.000000 26 H 2.139798 1.076366 2.138435 3.383368 4.258676 27 H 3.371113 2.127119 1.075651 2.128824 4.902147 28 H 3.867124 3.380424 2.135235 1.071899 4.267114 29 N 1.397275 2.423060 3.683239 4.191667 2.633187 30 H 2.024922 3.251463 4.407541 4.699993 2.407153 31 H 2.022892 2.576780 3.943638 4.703520 3.572431 26 27 28 29 30 26 H 0.000000 27 H 2.450736 0.000000 28 H 4.265055 2.454054 0.000000 29 N 2.654021 4.546589 5.263245 0.000000 30 H 3.581365 5.339725 5.757993 0.997195 0.000000 31 H 2.412180 4.645356 5.759872 0.997251 1.641356 31 31 H 0.000000 Stoichiometry C12H13N3O3 Framework group C1[X(C12H13N3O3)] Deg. of freedom 87 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 -3.005716 1.454292 0.081293 2 6 0 -3.358780 1.684408 1.542702 3 8 0 -2.323775 2.543208 -0.468489 4 8 0 0.199991 -2.928882 -0.421409 5 6 0 -0.426117 -1.917649 -0.315202 6 7 0 -1.806520 -1.945819 -0.464691 7 6 0 -2.698576 -0.917180 -0.352520 8 8 0 -3.880818 -1.076966 -0.465897 9 7 0 -2.124080 0.300749 -0.086463 10 6 0 -0.761733 0.426745 0.076752 11 6 0 0.111270 -0.579554 -0.028710 12 1 0 -3.894485 1.232934 -0.486487 13 1 0 -3.870634 0.818476 1.944513 14 1 0 -4.020055 2.540947 1.638874 15 1 0 -2.208155 -2.839135 -0.658042 16 1 0 -0.437446 1.422710 0.292497 17 6 0 1.575293 -0.359947 0.126193 18 1 0 -2.465339 1.874413 2.127611 19 1 0 -2.871175 3.314991 -0.420831 20 6 0 2.173693 0.732165 -0.490551 21 6 0 3.529227 1.001686 -0.325184 22 6 0 4.290756 0.147022 0.462981 23 6 0 3.698012 -0.949438 1.063815 24 6 0 2.350060 -1.213185 0.906744 25 1 0 1.589878 1.367314 -1.134227 26 1 0 5.343668 0.331139 0.589642 27 1 0 4.299194 -1.606473 1.667065 28 1 0 1.907827 -2.071786 1.371719 29 7 0 4.121957 2.076140 -0.993463 30 1 0 3.500940 2.829650 -1.195847 31 1 0 4.958761 2.412261 -0.567678 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7151302 0.2567930 0.2056272 Standard basis: 6-31G(d) (6D, 7F) There are 296 symmetry adapted cartesian basis functions of A symmetry. There are 296 symmetry adapted basis functions of A symmetry. 296 basis functions, 556 primitive gaussians, 296 cartesian basis functions 65 alpha electrons 65 beta electrons nuclear repulsion energy 1297.1161269394 Hartrees. NAtoms= 31 NActive= 31 NUniq= 31 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= 296 RedAO= T EigKep= 3.93D-04 NBF= 296 NBsUse= 296 1.00D-06 EigRej= -1.00D+00 NBFU= 296 Initial guess from the checkpoint file: "gau.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000062 -0.000029 -0.000006 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) = -849.968067061 A.U. after 10 cycles NFock= 10 Conv=0.35D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000140950 0.000139933 0.000011393 2 6 -0.000005670 -0.000022862 0.000018333 3 8 -0.000118847 -0.000045423 -0.000032833 4 8 -0.000123239 0.000048243 -0.000017585 5 6 0.000069294 -0.000061319 -0.000047054 6 7 0.000078907 -0.000067912 0.000059006 7 6 -0.000095452 0.000078361 -0.000031376 8 8 0.000162242 0.000047114 -0.000006103 9 7 -0.000137422 -0.000161651 0.000073954 10 6 0.000104669 -0.000041667 0.000005071 11 6 -0.000159638 0.000051341 -0.000012379 12 1 -0.000005047 -0.000041222 -0.000030247 13 1 0.000005752 0.000001292 0.000007467 14 1 -0.000002671 0.000006119 0.000009509 15 1 -0.000021350 0.000009761 0.000000956 16 1 0.000023373 0.000033503 -0.000003666 17 6 0.000210871 0.000238733 0.000065507 18 1 -0.000010360 -0.000002699 -0.000021637 19 1 0.000045814 0.000009646 0.000021889 20 6 0.000124791 -0.000112405 -0.000039314 21 6 -0.000129107 -0.000055091 -0.000004369 22 6 -0.000122110 0.000033413 0.000023587 23 6 -0.000112547 -0.000014735 0.000027200 24 6 0.000103681 -0.000054191 -0.000063838 25 1 -0.000037957 -0.000020455 -0.000027129 26 1 -0.000012460 0.000016855 0.000024256 27 1 -0.000003215 0.000001701 -0.000017511 28 1 -0.000032139 0.000021606 0.000016477 29 7 0.000032399 -0.000018501 -0.000012431 30 1 0.000020324 -0.000005566 -0.000003463 31 1 0.000006166 -0.000011922 0.000006331 ------------------------------------------------------------------- Cartesian Forces: Max 0.000238733 RMS 0.000070056 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000185057 RMS 0.000041731 Search for a local minimum. Step number 59 out of a maximum of 168 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 48 49 50 51 52 53 54 55 56 57 58 59 DE= -1.49D-06 DEPred=-1.62D-06 R= 9.17D-01 TightC=F SS= 1.41D+00 RLast= 9.89D-03 DXNew= 6.0000D-01 2.9672D-02 Trust test= 9.17D-01 RLast= 9.89D-03 DXMaxT set to 3.57D-01 ITU= 1 1 1 1 1 1 1 1 0 0 1 -1 1 -1 0 0 -1 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 -1 1 1 0 1 1 0 Eigenvalues --- 0.00273 0.00291 0.00521 0.00766 0.01220 Eigenvalues --- 0.01296 0.01390 0.01538 0.01677 0.01751 Eigenvalues --- 0.01874 0.01914 0.02023 0.02076 0.02158 Eigenvalues --- 0.02192 0.02295 0.02358 0.02402 0.02632 Eigenvalues --- 0.02768 0.03163 0.04580 0.04693 0.05527 Eigenvalues --- 0.05645 0.05928 0.06445 0.08421 0.12640 Eigenvalues --- 0.15200 0.15350 0.15865 0.15960 0.16007 Eigenvalues --- 0.16022 0.16076 0.16138 0.16224 0.16412 Eigenvalues --- 0.16814 0.18694 0.20169 0.21051 0.22443 Eigenvalues --- 0.23175 0.23402 0.23853 0.24573 0.24953 Eigenvalues --- 0.25044 0.25126 0.26343 0.28024 0.28930 Eigenvalues --- 0.31687 0.31827 0.33021 0.33739 0.33776 Eigenvalues --- 0.33904 0.34135 0.36060 0.36868 0.37293 Eigenvalues --- 0.38350 0.38383 0.38735 0.39187 0.39411 Eigenvalues --- 0.41036 0.41320 0.42965 0.44423 0.45871 Eigenvalues --- 0.48375 0.48516 0.48849 0.50649 0.51572 Eigenvalues --- 0.53385 0.55767 0.58379 0.60653 0.67209 Eigenvalues --- 0.87192 1.03543 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 59 58 57 56 55 54 53 RFO step: Lambda=-8.84433544D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.04241 0.14633 -0.21960 -0.05701 0.08091 RFO-DIIS coefs: 0.01199 -0.00504 Iteration 1 RMS(Cart)= 0.00071872 RMS(Int)= 0.00000064 Iteration 2 RMS(Cart)= 0.00000060 RMS(Int)= 0.00000029 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87420 0.00001 -0.00001 -0.00001 -0.00002 2.87418 R2 2.64092 0.00005 -0.00006 0.00018 0.00012 2.64103 R3 2.76190 0.00001 0.00003 0.00005 0.00007 2.76197 R4 2.03642 0.00000 0.00003 -0.00002 0.00000 2.03643 R5 2.04692 0.00000 0.00002 -0.00001 0.00001 2.04692 R6 2.05293 -0.00000 0.00003 -0.00003 -0.00001 2.05293 R7 2.04968 -0.00000 0.00000 0.00000 0.00000 2.04969 R8 1.79033 0.00004 0.00002 0.00002 0.00004 1.79037 R9 2.25653 0.00012 0.00009 -0.00011 -0.00003 2.25650 R10 2.62437 0.00007 -0.00000 0.00010 0.00010 2.62447 R11 2.77819 -0.00002 0.00007 -0.00013 -0.00007 2.77813 R12 2.58170 -0.00000 -0.00000 -0.00006 -0.00006 2.58164 R13 1.88661 0.00000 -0.00001 0.00002 0.00001 1.88662 R14 2.26458 0.00017 0.00006 0.00004 0.00010 2.26469 R15 2.59394 0.00010 -0.00008 0.00024 0.00016 2.59410 R16 2.60378 -0.00005 -0.00001 -0.00011 -0.00012 2.60366 R17 2.52538 0.00010 -0.00004 0.00016 0.00012 2.52550 R18 2.02091 -0.00003 -0.00003 -0.00003 -0.00006 2.02085 R19 2.81283 -0.00005 0.00008 -0.00023 -0.00015 2.81267 R20 2.62608 0.00019 0.00005 0.00025 0.00030 2.62638 R21 2.63041 0.00003 0.00006 -0.00010 -0.00004 2.63037 R22 2.63036 0.00017 -0.00006 0.00023 0.00017 2.63053 R23 2.03405 -0.00001 -0.00003 0.00000 -0.00003 2.03402 R24 2.62637 0.00012 0.00006 0.00013 0.00020 2.62656 R25 2.64047 0.00003 0.00001 0.00004 0.00005 2.64052 R26 2.61478 0.00001 -0.00002 -0.00001 -0.00003 2.61475 R27 2.03404 0.00001 -0.00000 0.00000 -0.00000 2.03404 R28 2.61248 0.00015 0.00005 0.00015 0.00019 2.61267 R29 2.03269 -0.00000 -0.00002 0.00001 -0.00001 2.03268 R30 2.02559 0.00002 -0.00003 0.00008 0.00005 2.02564 R31 1.88443 0.00002 0.00004 -0.00004 -0.00000 1.88443 R32 1.88453 0.00000 0.00002 -0.00002 -0.00001 1.88453 A1 1.95345 -0.00001 0.00003 -0.00023 -0.00020 1.95324 A2 1.94951 0.00001 0.00003 -0.00012 -0.00009 1.94942 A3 1.92397 0.00003 -0.00016 0.00062 0.00046 1.92443 A4 1.84988 -0.00004 0.00009 -0.00035 -0.00026 1.84962 A5 1.93395 -0.00000 0.00001 -0.00010 -0.00009 1.93386 A6 1.84929 0.00001 0.00001 0.00016 0.00018 1.84947 A7 1.92322 0.00001 0.00001 0.00005 0.00007 1.92328 A8 1.92373 0.00002 0.00002 0.00008 0.00010 1.92383 A9 1.93204 -0.00004 -0.00008 -0.00012 -0.00020 1.93185 A10 1.88581 -0.00001 0.00003 -0.00005 -0.00002 1.88579 A11 1.90630 0.00001 0.00002 -0.00000 0.00001 1.90631 A12 1.89183 0.00001 0.00000 0.00004 0.00004 1.89186 A13 1.91029 -0.00007 -0.00003 -0.00018 -0.00021 1.91009 A14 2.08797 0.00007 0.00007 -0.00001 0.00006 2.08803 A15 2.20988 -0.00006 -0.00012 0.00003 -0.00009 2.20979 A16 1.98534 -0.00001 0.00005 -0.00002 0.00003 1.98537 A17 2.24582 0.00004 -0.00009 0.00013 0.00004 2.24586 A18 2.02514 -0.00004 -0.00003 -0.00009 -0.00012 2.02502 A19 2.01189 0.00000 0.00011 -0.00003 0.00008 2.01197 A20 2.13650 0.00003 0.00002 0.00006 0.00008 2.13659 A21 1.99401 -0.00004 0.00005 -0.00011 -0.00007 1.99394 A22 2.15261 0.00000 -0.00007 0.00005 -0.00002 2.15259 A23 2.06018 -0.00002 -0.00011 0.00002 -0.00009 2.06008 A24 2.10675 0.00001 0.00005 0.00003 0.00008 2.10683 A25 2.11520 0.00000 0.00003 -0.00002 0.00001 2.11521 A26 2.17451 0.00003 -0.00002 0.00007 0.00005 2.17456 A27 1.99202 -0.00003 -0.00001 -0.00008 -0.00009 1.99193 A28 2.11661 0.00001 0.00003 0.00001 0.00004 2.11665 A29 2.05100 -0.00002 -0.00003 -0.00003 -0.00006 2.05094 A30 2.11074 0.00001 -0.00019 0.00017 -0.00002 2.11072 A31 2.12142 0.00001 0.00022 -0.00015 0.00008 2.12150 A32 2.08667 0.00004 0.00020 -0.00001 0.00019 2.08686 A33 2.11224 0.00006 -0.00015 0.00026 0.00011 2.11235 A34 2.08394 -0.00010 -0.00004 -0.00024 -0.00028 2.08366 A35 2.11624 0.00001 -0.00004 0.00010 0.00006 2.11630 A36 2.08930 0.00003 0.00003 0.00016 0.00019 2.08949 A37 2.07716 -0.00005 0.00000 -0.00026 -0.00026 2.07690 A38 2.07363 0.00003 0.00008 0.00004 0.00012 2.07375 A39 2.10040 -0.00011 -0.00008 -0.00018 -0.00026 2.10013 A40 2.10792 0.00008 0.00001 0.00015 0.00015 2.10807 A41 2.09304 -0.00005 -0.00000 -0.00020 -0.00020 2.09284 A42 2.09156 0.00005 -0.00009 0.00031 0.00022 2.09178 A43 2.09844 0.00000 0.00010 -0.00011 -0.00002 2.09842 A44 2.11710 0.00003 -0.00007 0.00014 0.00007 2.11717 A45 2.08075 -0.00002 0.00010 -0.00013 -0.00003 2.08072 A46 2.08534 -0.00001 -0.00003 -0.00001 -0.00004 2.08530 A47 2.08228 0.00008 0.00008 0.00015 0.00023 2.08251 A48 2.09973 -0.00000 0.00003 0.00003 0.00006 2.09979 A49 2.10111 -0.00008 -0.00011 -0.00018 -0.00029 2.10082 A50 1.99757 -0.00001 0.00023 -0.00030 -0.00007 1.99751 A51 1.99427 0.00002 0.00009 0.00005 0.00014 1.99441 A52 1.93321 -0.00000 0.00035 -0.00033 0.00002 1.93323 D1 -3.12506 0.00002 -0.00028 0.00003 -0.00025 -3.12531 D2 1.07836 0.00001 -0.00034 0.00000 -0.00034 1.07803 D3 -1.01447 0.00002 -0.00030 -0.00002 -0.00032 -1.01479 D4 -1.05389 -0.00003 -0.00013 -0.00065 -0.00078 -1.05467 D5 -3.13365 -0.00003 -0.00019 -0.00068 -0.00086 -3.13451 D6 1.05671 -0.00003 -0.00015 -0.00070 -0.00085 1.05586 D7 0.99718 0.00001 -0.00019 -0.00013 -0.00033 0.99686 D8 -1.08258 0.00000 -0.00025 -0.00015 -0.00041 -1.08299 D9 3.10778 0.00000 -0.00022 -0.00017 -0.00039 3.10739 D10 -1.05682 -0.00002 -0.00027 -0.00007 -0.00035 -1.05717 D11 3.09704 0.00000 -0.00038 0.00044 0.00006 3.09710 D12 1.09850 0.00001 -0.00045 0.00049 0.00003 1.09854 D13 1.63122 0.00002 -0.00101 0.00037 -0.00064 1.63058 D14 -1.46175 0.00002 -0.00022 -0.00029 -0.00051 -1.46226 D15 -2.52013 -0.00001 -0.00090 -0.00021 -0.00112 -2.52125 D16 0.67008 -0.00001 -0.00011 -0.00087 -0.00098 0.66910 D17 -0.46427 -0.00003 -0.00084 -0.00042 -0.00126 -0.46553 D18 2.72595 -0.00003 -0.00005 -0.00107 -0.00112 2.72482 D19 3.11319 -0.00001 -0.00084 0.00050 -0.00034 3.11285 D20 0.00060 -0.00001 -0.00009 0.00017 0.00008 0.00069 D21 -0.02638 0.00001 -0.00024 0.00040 0.00016 -0.02622 D22 -3.13897 0.00001 0.00051 0.00007 0.00058 -3.13838 D23 -3.11969 0.00001 0.00068 -0.00047 0.00021 -3.11948 D24 0.03005 0.00001 0.00030 0.00007 0.00037 0.03042 D25 0.01971 -0.00002 0.00004 -0.00036 -0.00033 0.01939 D26 -3.11373 -0.00001 -0.00035 0.00018 -0.00017 -3.11390 D27 -3.10136 -0.00000 0.00032 -0.00011 0.00021 -3.10115 D28 0.02862 -0.00000 0.00050 -0.00033 0.00017 0.02880 D29 0.01141 -0.00001 -0.00043 0.00022 -0.00021 0.01120 D30 3.14140 -0.00000 -0.00025 0.00000 -0.00025 3.14115 D31 -3.11705 -0.00001 0.00024 -0.00046 -0.00022 -3.11727 D32 -0.02433 -0.00001 -0.00055 0.00021 -0.00035 -0.02468 D33 0.01281 -0.00000 0.00042 -0.00068 -0.00026 0.01255 D34 3.10553 -0.00000 -0.00037 -0.00002 -0.00039 3.10514 D35 3.11460 0.00000 -0.00040 0.00045 0.00005 3.11464 D36 -0.03677 0.00001 -0.00006 0.00047 0.00041 -0.03636 D37 0.02317 0.00000 0.00042 -0.00023 0.00019 0.02336 D38 -3.12820 0.00001 0.00075 -0.00020 0.00055 -3.12765 D39 -0.02012 0.00001 -0.00013 0.00031 0.00018 -0.01994 D40 3.11327 0.00000 0.00025 -0.00024 0.00001 3.11329 D41 3.13191 0.00000 -0.00049 0.00028 -0.00021 3.13170 D42 -0.01788 -0.00000 -0.00011 -0.00027 -0.00037 -0.01826 D43 2.36576 -0.00001 0.00003 -0.00050 -0.00047 2.36530 D44 -0.80375 -0.00000 0.00033 -0.00021 0.00012 -0.80363 D45 -0.76735 -0.00001 -0.00037 0.00007 -0.00030 -0.76765 D46 2.34632 0.00000 -0.00007 0.00035 0.00029 2.34661 D47 3.09576 -0.00000 -0.00004 -0.00004 -0.00008 3.09568 D48 -0.07996 -0.00001 -0.00042 0.00009 -0.00032 -0.08029 D49 -0.01836 -0.00002 -0.00033 -0.00033 -0.00066 -0.01903 D50 3.08910 -0.00002 -0.00071 -0.00019 -0.00090 3.08819 D51 -3.10259 0.00000 -0.00009 0.00008 -0.00001 -3.10260 D52 0.05110 -0.00000 -0.00010 -0.00013 -0.00023 0.05086 D53 0.01112 0.00002 0.00021 0.00037 0.00058 0.01170 D54 -3.11838 0.00001 0.00020 0.00016 0.00036 -3.11802 D55 0.01168 0.00001 0.00018 0.00007 0.00025 0.01194 D56 3.10020 0.00001 0.00024 0.00024 0.00048 3.10067 D57 -3.09601 0.00001 0.00056 -0.00007 0.00049 -3.09553 D58 -0.00750 0.00002 0.00061 0.00010 0.00071 -0.00679 D59 0.00210 0.00001 0.00009 0.00015 0.00023 0.00233 D60 3.12503 0.00001 -0.00006 0.00021 0.00015 3.12517 D61 -3.08618 0.00001 0.00003 -0.00001 0.00002 -3.08615 D62 0.03675 0.00001 -0.00012 0.00005 -0.00006 0.03668 D63 0.48936 -0.00001 -0.00246 0.00001 -0.00245 0.48691 D64 2.74451 -0.00001 -0.00164 -0.00071 -0.00235 2.74216 D65 -2.70636 -0.00001 -0.00240 0.00018 -0.00223 -2.70859 D66 -0.45121 -0.00001 -0.00159 -0.00054 -0.00213 -0.45334 D67 -0.00918 -0.00001 -0.00020 -0.00011 -0.00031 -0.00949 D68 3.13578 -0.00001 -0.00013 -0.00034 -0.00047 3.13531 D69 -3.13203 -0.00001 -0.00005 -0.00017 -0.00022 -3.13226 D70 0.01293 -0.00001 0.00002 -0.00041 -0.00039 0.01254 D71 0.00248 -0.00000 0.00005 -0.00015 -0.00010 0.00238 D72 3.13197 0.00001 0.00007 0.00006 0.00012 3.13209 D73 3.14070 -0.00000 -0.00002 0.00008 0.00006 3.14076 D74 -0.01300 0.00001 -0.00001 0.00029 0.00029 -0.01272 Item Value Threshold Converged? Maximum Force 0.000185 0.000450 YES RMS Force 0.000042 0.000300 YES Maximum Displacement 0.004063 0.001800 NO RMS Displacement 0.000719 0.001200 YES Predicted change in Energy=-4.370626D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 6.834324 -5.016295 2.213643 2 6 0 6.976021 -4.612291 3.673092 3 8 0 6.505919 -6.367755 2.076095 4 8 0 2.890907 -2.106336 -0.178712 5 6 0 3.693258 -2.811134 0.355461 6 7 0 5.039936 -2.474435 0.312065 7 6 0 6.100682 -3.122381 0.878938 8 8 0 7.222270 -2.707025 0.803248 9 7 0 5.765951 -4.273006 1.548589 10 6 0 4.455499 -4.687709 1.643797 11 6 0 3.416655 -4.052247 1.093288 12 1 0 7.737359 -4.784934 1.673006 13 1 0 7.214132 -3.558253 3.747906 14 1 0 7.779873 -5.173020 4.141698 15 1 0 5.265984 -1.634973 -0.178773 16 1 0 4.322071 -5.590536 2.201190 17 6 0 2.030045 -4.580671 1.209148 18 1 0 6.058419 -4.810568 4.216374 19 1 0 7.190742 -6.899165 2.458489 20 6 0 1.794562 -5.936759 1.016335 21 6 0 0.521068 -6.477590 1.169391 22 6 0 -0.529381 -5.632688 1.507875 23 6 0 -0.297686 -4.279893 1.683359 24 6 0 0.968390 -3.743334 1.539657 25 1 0 2.601811 -6.580592 0.712414 26 1 0 -1.523657 -6.030662 1.615558 27 1 0 -1.119821 -3.635294 1.939482 28 1 0 1.129330 -2.691673 1.670521 29 7 0 0.296532 -7.834596 0.923268 30 1 0 1.091359 -8.418094 1.072191 31 1 0 -0.506552 -8.207089 1.382406 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.520950 0.000000 3 O 1.397575 2.419308 0.000000 4 O 5.453601 6.148526 6.025957 0.000000 5 C 4.264020 5.002737 4.849865 1.194090 0.000000 6 N 3.646488 4.428923 4.518721 2.234880 1.388810 7 C 2.430345 3.285323 3.482793 3.528970 2.483262 8 O 2.733578 3.453504 3.941351 4.481716 3.558831 9 N 1.461573 2.468380 2.283372 3.992982 2.802977 10 C 2.468096 3.236782 2.685825 3.526043 2.400490 11 C 3.723579 4.431492 3.983846 2.383478 1.470122 12 H 1.077631 2.147041 2.045544 5.838823 4.688983 13 H 2.150373 1.083186 3.345119 6.018029 4.946051 14 H 2.153142 1.086363 2.705008 7.209195 6.050993 15 H 4.429072 5.159992 5.387123 2.421400 2.035247 16 H 2.577076 3.188560 2.321402 4.455538 3.395172 17 C 4.927462 5.525822 4.896806 2.964722 2.574164 18 H 2.157610 1.084649 2.684377 6.054981 4.949583 19 H 1.931886 2.598299 0.947421 6.958062 5.776428 20 C 5.261179 5.971608 4.848271 4.159598 3.716360 21 C 6.563768 7.170375 6.054140 5.151833 4.916113 22 C 7.423085 7.877845 7.096381 5.194045 5.207677 23 C 7.189510 7.548267 7.127583 4.284715 4.455131 24 C 6.040187 6.434148 6.151388 3.054280 3.113876 25 H 4.755511 5.636802 4.140891 4.571286 3.940493 26 H 8.440527 8.859445 8.049833 6.173177 6.258546 27 H 8.077794 8.336822 8.101661 4.786481 5.133624 28 H 6.184319 6.471698 6.525778 2.620198 2.883987 29 N 7.235372 7.909511 6.483603 6.384207 6.090592 30 H 6.771765 7.475164 5.876153 6.681424 6.222667 31 H 8.047396 8.611546 7.282795 7.155348 6.914431 6 7 8 9 10 6 N 0.000000 7 C 1.366148 0.000000 8 O 2.248986 1.198420 0.000000 9 N 2.300205 1.372739 2.264662 0.000000 10 C 2.648331 2.396223 3.504947 1.377798 0.000000 11 C 2.394753 2.848612 4.046782 2.403169 1.336439 12 H 3.803506 2.464414 2.310737 2.040588 3.283429 13 H 4.207944 3.108172 3.065236 2.728571 3.648699 14 H 5.427310 4.203618 4.187757 3.404427 4.186466 15 H 0.998357 2.006952 2.437358 3.192642 3.646620 16 H 3.714056 3.317167 4.322041 2.060719 1.069387 17 C 3.781591 4.336558 5.534845 3.763891 2.466416 18 H 4.662451 3.740353 4.174791 2.737077 3.033579 19 H 5.367619 4.236427 4.507201 3.123245 3.610515 20 C 4.797514 5.146093 6.319542 4.338583 3.005732 21 C 6.097576 6.517199 7.697878 5.701998 4.348389 22 C 6.513203 7.117228 8.315293 6.440621 5.075479 23 C 5.799167 6.551796 7.732932 6.065138 4.770812 24 C 4.437857 5.211770 6.381790 4.826720 3.614225 25 H 4.792208 4.922301 6.030043 4.004488 2.808317 26 H 7.578034 8.193366 9.391360 7.498815 6.128184 27 H 6.476009 7.315976 8.470136 6.926279 5.681479 28 H 4.145532 5.052371 6.154374 4.900381 3.879211 29 N 7.183646 7.476301 8.618134 6.556714 5.264890 30 H 7.176081 7.292135 8.383121 6.265822 5.055685 31 H 8.048136 8.352441 9.503727 7.406006 6.089033 11 12 13 14 15 11 C 0.000000 12 H 4.420564 0.000000 13 H 4.659598 2.466521 0.000000 14 H 5.439357 2.499372 1.755736 0.000000 15 H 3.298692 4.411239 4.786763 6.124041 0.000000 16 H 2.100847 3.548544 3.858306 3.987014 4.711866 17 C 1.488403 5.729775 5.862200 6.481608 4.590726 18 H 4.160244 3.047658 1.767323 1.760781 5.479934 19 H 4.920614 2.320721 3.581178 2.481903 6.194479 20 C 2.487669 6.088905 6.518475 6.795229 5.655477 21 C 3.777897 7.429238 7.743925 7.951526 6.912504 22 C 4.270934 8.311735 8.323642 8.728803 7.239666 23 C 3.767803 8.050908 7.823715 8.490468 6.435648 24 C 2.507723 6.849938 6.627210 7.430405 5.086011 25 H 2.683573 5.524580 6.294621 6.368169 5.687810 26 H 5.347297 9.344601 9.327844 9.678461 8.284982 27 H 4.633521 8.935453 8.528254 9.296177 7.019032 28 H 2.723274 6.931652 6.487781 7.516217 4.652786 29 N 4.906143 8.076413 8.609232 8.569870 8.021550 30 H 4.946521 7.598036 8.262316 8.042923 8.062453 31 H 5.721701 8.930715 9.317523 9.245762 8.885503 16 17 18 19 20 16 H 0.000000 17 C 2.693949 0.000000 18 H 2.772043 5.032301 0.000000 19 H 3.163540 5.793882 2.955427 0.000000 20 C 2.812838 1.389822 5.448764 5.667874 0.000000 21 C 4.037214 2.424230 6.536461 6.806178 1.392017 22 C 4.900923 2.783278 7.170143 7.880858 2.394740 23 C 4.829916 2.394509 6.862787 7.971070 2.750932 24 C 3.885480 1.391934 5.849119 7.037129 2.401570 25 H 2.481121 2.138538 5.230570 4.920219 1.076355 26 H 5.891453 3.859591 8.108067 8.798044 3.373198 27 H 5.788407 3.368795 7.621853 8.943584 3.826561 28 H 4.344953 2.143004 5.938603 7.420553 3.376548 29 N 4.782662 3.697948 7.293053 7.124750 2.419615 30 H 4.439282 3.952937 6.897233 6.436726 2.579659 31 H 5.552689 4.428911 7.916222 7.881431 3.253234 21 22 23 24 25 21 C 0.000000 22 C 1.389918 0.000000 23 C 2.400915 1.383666 0.000000 24 C 2.795237 2.411221 1.382568 0.000000 25 H 2.132822 3.366844 3.826621 3.376748 0.000000 26 H 2.140026 1.076366 2.138410 3.383479 4.258823 27 H 3.371083 2.127084 1.075646 2.128887 4.902144 28 H 3.867077 3.380436 2.135177 1.071923 4.267301 29 N 1.397304 2.423282 3.683306 4.191628 2.632735 30 H 2.024904 3.251938 4.407684 4.699684 2.405685 31 H 2.023004 2.577558 3.944245 4.703753 3.571597 26 27 28 29 30 26 H 0.000000 27 H 2.450673 0.000000 28 H 4.264998 2.453863 0.000000 29 N 2.654530 4.546744 5.263231 0.000000 30 H 3.582372 5.340102 5.757720 0.997195 0.000000 31 H 2.413648 4.646261 5.760116 0.997248 1.641364 31 31 H 0.000000 Stoichiometry C12H13N3O3 Framework group C1[X(C12H13N3O3)] Deg. of freedom 87 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 -3.005930 1.454349 0.080974 2 6 0 -3.359629 1.683994 1.542291 3 8 0 -2.323180 2.543367 -0.467759 4 8 0 0.200088 -2.928665 -0.421422 5 6 0 -0.426094 -1.917469 -0.315453 6 7 0 -1.806559 -1.945724 -0.464816 7 6 0 -2.698689 -0.917206 -0.352510 8 8 0 -3.881008 -1.077049 -0.465566 9 7 0 -2.124158 0.300841 -0.086634 10 6 0 -0.761886 0.426853 0.076655 11 6 0 0.111235 -0.579439 -0.028730 12 1 0 -3.894234 1.233543 -0.487752 13 1 0 -3.872328 0.818260 1.943458 14 1 0 -4.020277 2.540992 1.638642 15 1 0 -2.208083 -2.839172 -0.657807 16 1 0 -0.437763 1.422764 0.292742 17 6 0 1.575170 -0.359859 0.126264 18 1 0 -2.466245 1.872984 2.127622 19 1 0 -2.870558 3.315193 -0.420145 20 6 0 2.173987 0.732097 -0.490710 21 6 0 3.529598 1.001533 -0.325083 22 6 0 4.291094 0.146886 0.463317 23 6 0 3.698104 -0.949601 1.063827 24 6 0 2.350043 -1.213205 0.906554 25 1 0 1.590680 1.367123 -1.134942 26 1 0 5.343976 0.330914 0.590346 27 1 0 4.299155 -1.606920 1.666889 28 1 0 1.907918 -2.071890 1.371533 29 7 0 4.122180 2.076160 -0.993276 30 1 0 3.500502 2.828624 -1.197511 31 1 0 4.957795 2.413827 -0.566389 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7151949 0.2567714 0.2056134 Standard basis: 6-31G(d) (6D, 7F) There are 296 symmetry adapted cartesian basis functions of A symmetry. There are 296 symmetry adapted basis functions of A symmetry. 296 basis functions, 556 primitive gaussians, 296 cartesian basis functions 65 alpha electrons 65 beta electrons nuclear repulsion energy 1297.0980345713 Hartrees. NAtoms= 31 NActive= 31 NUniq= 31 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= 296 RedAO= T EigKep= 3.93D-04 NBF= 296 NBsUse= 296 1.00D-06 EigRej= -1.00D+00 NBFU= 296 Initial guess from the checkpoint file: "gau.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000027 0.000016 0.000003 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -849.968067549 A.U. after 8 cycles NFock= 8 Conv=0.77D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000024350 0.000059234 0.000010788 2 6 0.000020259 0.000005330 0.000009637 3 8 -0.000037600 -0.000042399 -0.000014223 4 8 -0.000107043 0.000064752 -0.000064100 5 6 0.000072014 -0.000039744 0.000037121 6 7 0.000042428 -0.000046599 0.000027257 7 6 -0.000040853 0.000051495 0.000003584 8 8 0.000063902 -0.000002440 -0.000001303 9 7 -0.000045000 -0.000051895 0.000010199 10 6 0.000022365 -0.000015442 0.000015168 11 6 -0.000051581 0.000003711 -0.000024386 12 1 -0.000002758 -0.000013261 -0.000007972 13 1 0.000000639 0.000000303 0.000004804 14 1 -0.000000028 0.000002716 0.000005757 15 1 -0.000009767 0.000002960 -0.000001741 16 1 0.000003706 0.000006703 -0.000010850 17 6 0.000069297 0.000099232 -0.000013710 18 1 -0.000000317 -0.000003829 -0.000017888 19 1 0.000020665 0.000002260 0.000008717 20 6 0.000040671 -0.000025475 -0.000009156 21 6 -0.000055947 -0.000030725 0.000019945 22 6 -0.000031122 0.000009623 0.000000074 23 6 -0.000043360 -0.000018906 0.000005418 24 6 0.000045014 -0.000020078 -0.000000113 25 1 0.000002654 -0.000009339 0.000004101 26 1 -0.000001076 -0.000000355 0.000009099 27 1 0.000001051 0.000006726 -0.000003537 28 1 -0.000017268 0.000003092 0.000010615 29 7 0.000007876 0.000009798 -0.000023032 30 1 0.000011662 -0.000003358 0.000007732 31 1 -0.000004831 -0.000004085 0.000001997 ------------------------------------------------------------------- Cartesian Forces: Max 0.000107043 RMS 0.000030895 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000138820 RMS 0.000019813 Search for a local minimum. Step number 60 out of a maximum of 168 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 48 49 50 51 52 53 54 55 56 57 58 59 60 DE= -4.89D-07 DEPred=-4.37D-07 R= 1.12D+00 Trust test= 1.12D+00 RLast= 6.10D-03 DXMaxT set to 3.57D-01 ITU= 0 1 1 1 1 1 1 1 1 0 0 1 -1 1 -1 0 0 -1 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 1 1 0 1 1 0 Eigenvalues --- 0.00277 0.00317 0.00583 0.00750 0.01153 Eigenvalues --- 0.01312 0.01411 0.01537 0.01697 0.01747 Eigenvalues --- 0.01904 0.01957 0.02017 0.02101 0.02164 Eigenvalues --- 0.02235 0.02300 0.02352 0.02398 0.02665 Eigenvalues --- 0.02746 0.03162 0.04628 0.05047 0.05527 Eigenvalues --- 0.05624 0.05813 0.06707 0.08337 0.12677 Eigenvalues --- 0.14884 0.15273 0.15802 0.15952 0.15966 Eigenvalues --- 0.16034 0.16081 0.16140 0.16160 0.16347 Eigenvalues --- 0.16750 0.18695 0.19833 0.21043 0.22447 Eigenvalues --- 0.23070 0.23213 0.23622 0.24274 0.24905 Eigenvalues --- 0.25057 0.25267 0.26359 0.27949 0.28367 Eigenvalues --- 0.31080 0.32025 0.33284 0.33744 0.33785 Eigenvalues --- 0.33927 0.34251 0.36402 0.36840 0.37285 Eigenvalues --- 0.38337 0.38380 0.38833 0.39329 0.39534 Eigenvalues --- 0.41028 0.41421 0.42828 0.44466 0.45999 Eigenvalues --- 0.48223 0.48534 0.48870 0.50573 0.51217 Eigenvalues --- 0.53262 0.55775 0.58507 0.60074 0.62140 Eigenvalues --- 0.88798 1.01288 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 60 59 58 57 56 55 54 53 RFO step: Lambda=-2.32372293D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.02431 0.08981 -0.16045 0.02719 0.03477 RFO-DIIS coefs: -0.03457 0.00484 0.01409 Iteration 1 RMS(Cart)= 0.00060136 RMS(Int)= 0.00000049 Iteration 2 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000047 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87418 0.00001 -0.00002 -0.00001 -0.00002 2.87415 R2 2.64103 0.00004 -0.00001 0.00012 0.00010 2.64114 R3 2.76197 0.00001 0.00007 -0.00003 0.00005 2.76202 R4 2.03643 -0.00000 0.00000 -0.00001 -0.00001 2.03642 R5 2.04692 0.00000 -0.00001 0.00001 0.00001 2.04693 R6 2.05293 0.00000 0.00000 0.00000 0.00000 2.05293 R7 2.04969 -0.00001 0.00000 -0.00002 -0.00002 2.04967 R8 1.79037 0.00002 0.00002 0.00000 0.00003 1.79039 R9 2.25650 0.00014 -0.00014 0.00026 0.00012 2.25663 R10 2.62447 0.00004 -0.00000 0.00007 0.00007 2.62454 R11 2.77813 0.00001 0.00002 -0.00003 -0.00001 2.77812 R12 2.58164 -0.00000 -0.00001 -0.00003 -0.00004 2.58160 R13 1.88662 0.00000 0.00000 -0.00000 0.00000 1.88662 R14 2.26469 0.00006 -0.00004 0.00011 0.00007 2.26476 R15 2.59410 0.00002 -0.00002 0.00005 0.00003 2.59413 R16 2.60366 -0.00001 0.00000 -0.00007 -0.00007 2.60359 R17 2.52550 0.00003 0.00001 0.00004 0.00005 2.52555 R18 2.02085 -0.00001 -0.00001 -0.00002 -0.00004 2.02081 R19 2.81267 -0.00003 0.00002 -0.00012 -0.00010 2.81257 R20 2.62638 0.00005 0.00002 0.00014 0.00017 2.62655 R21 2.63037 0.00001 0.00000 -0.00003 -0.00003 2.63035 R22 2.63053 0.00006 -0.00003 0.00012 0.00009 2.63062 R23 2.03402 0.00001 -0.00001 0.00001 -0.00000 2.03401 R24 2.62656 0.00002 0.00003 0.00008 0.00011 2.62667 R25 2.64052 -0.00000 0.00003 -0.00006 -0.00003 2.64049 R26 2.61475 0.00000 -0.00002 -0.00000 -0.00002 2.61473 R27 2.03404 0.00000 -0.00000 0.00000 0.00000 2.03404 R28 2.61267 0.00006 0.00003 0.00009 0.00013 2.61280 R29 2.03268 0.00000 -0.00000 -0.00001 -0.00001 2.03267 R30 2.02564 0.00000 0.00000 0.00002 0.00002 2.02566 R31 1.88443 0.00001 -0.00000 0.00004 0.00004 1.88446 R32 1.88453 0.00001 0.00001 0.00002 0.00003 1.88455 A1 1.95324 -0.00000 -0.00003 -0.00001 -0.00004 1.95321 A2 1.94942 0.00001 0.00002 0.00001 0.00003 1.94945 A3 1.92443 0.00000 0.00003 0.00002 0.00005 1.92448 A4 1.84962 -0.00000 0.00004 -0.00002 0.00002 1.84964 A5 1.93386 -0.00000 -0.00007 -0.00000 -0.00008 1.93379 A6 1.84947 -0.00000 0.00002 -0.00001 0.00001 1.84948 A7 1.92328 0.00001 0.00000 0.00007 0.00007 1.92335 A8 1.92383 0.00001 0.00002 0.00007 0.00009 1.92391 A9 1.93185 -0.00003 -0.00003 -0.00019 -0.00022 1.93163 A10 1.88579 -0.00001 -0.00000 0.00002 0.00002 1.88581 A11 1.90631 0.00001 0.00001 0.00001 0.00002 1.90633 A12 1.89186 0.00001 0.00000 0.00002 0.00002 1.89189 A13 1.91009 -0.00003 0.00000 -0.00017 -0.00017 1.90992 A14 2.08803 0.00003 0.00000 0.00010 0.00011 2.08814 A15 2.20979 -0.00001 -0.00002 -0.00006 -0.00007 2.20971 A16 1.98537 -0.00002 0.00002 -0.00005 -0.00003 1.98533 A17 2.24586 0.00002 -0.00002 0.00005 0.00003 2.24589 A18 2.02502 -0.00002 0.00001 -0.00013 -0.00013 2.02489 A19 2.01197 -0.00000 0.00001 0.00009 0.00009 2.01207 A20 2.13659 0.00003 0.00002 0.00010 0.00012 2.13670 A21 1.99394 -0.00001 0.00001 -0.00003 -0.00002 1.99393 A22 2.15259 -0.00002 -0.00003 -0.00007 -0.00010 2.15250 A23 2.06008 -0.00004 -0.00007 -0.00012 -0.00019 2.05990 A24 2.10683 0.00004 0.00006 0.00012 0.00017 2.10701 A25 2.11521 -0.00000 0.00001 -0.00000 0.00000 2.11522 A26 2.17456 0.00001 -0.00000 0.00002 0.00001 2.17458 A27 1.99193 -0.00001 -0.00004 0.00001 -0.00002 1.99191 A28 2.11665 -0.00000 0.00004 -0.00003 0.00001 2.11666 A29 2.05094 0.00000 -0.00002 0.00002 -0.00000 2.05093 A30 2.11072 0.00004 -0.00015 0.00019 0.00004 2.11076 A31 2.12150 -0.00004 0.00017 -0.00021 -0.00003 2.12146 A32 2.08686 -0.00002 0.00015 -0.00011 0.00004 2.08690 A33 2.11235 0.00006 -0.00014 0.00026 0.00013 2.11248 A34 2.08366 -0.00004 -0.00002 -0.00016 -0.00017 2.08348 A35 2.11630 0.00001 -0.00001 0.00007 0.00006 2.11636 A36 2.08949 0.00000 0.00007 -0.00005 0.00002 2.08950 A37 2.07690 -0.00001 -0.00006 -0.00002 -0.00008 2.07682 A38 2.07375 0.00001 0.00003 0.00002 0.00005 2.07380 A39 2.10013 -0.00003 0.00001 -0.00019 -0.00018 2.09995 A40 2.10807 0.00002 -0.00004 0.00017 0.00013 2.10820 A41 2.09284 -0.00002 -0.00001 -0.00009 -0.00010 2.09274 A42 2.09178 0.00001 0.00002 -0.00001 0.00001 2.09179 A43 2.09842 0.00001 -0.00001 0.00010 0.00009 2.09851 A44 2.11717 0.00001 -0.00002 0.00005 0.00003 2.11720 A45 2.08072 -0.00000 -0.00000 0.00009 0.00009 2.08081 A46 2.08530 -0.00001 0.00002 -0.00015 -0.00012 2.08517 A47 2.08251 0.00002 0.00003 0.00011 0.00013 2.08265 A48 2.09979 0.00001 -0.00002 0.00013 0.00011 2.09990 A49 2.10082 -0.00003 -0.00000 -0.00024 -0.00024 2.10058 A50 1.99751 -0.00001 -0.00009 0.00006 -0.00003 1.99748 A51 1.99441 0.00000 -0.00003 0.00006 0.00003 1.99444 A52 1.93323 0.00000 -0.00002 0.00008 0.00006 1.93329 D1 -3.12531 0.00000 -0.00003 -0.00003 -0.00006 -3.12538 D2 1.07803 -0.00001 -0.00004 -0.00015 -0.00019 1.07784 D3 -1.01479 -0.00000 -0.00004 -0.00010 -0.00013 -1.01492 D4 -1.05467 0.00000 0.00001 -0.00005 -0.00004 -1.05471 D5 -3.13451 -0.00000 -0.00000 -0.00016 -0.00017 -3.13468 D6 1.05586 -0.00000 0.00000 -0.00012 -0.00012 1.05575 D7 0.99686 0.00001 0.00006 -0.00004 0.00002 0.99688 D8 -1.08299 -0.00000 0.00005 -0.00015 -0.00010 -1.08309 D9 3.10739 0.00000 0.00006 -0.00010 -0.00005 3.10734 D10 -1.05717 0.00000 -0.00025 0.00012 -0.00013 -1.05730 D11 3.09710 -0.00000 -0.00027 0.00012 -0.00015 3.09695 D12 1.09854 0.00000 -0.00028 0.00014 -0.00014 1.09839 D13 1.63058 -0.00001 -0.00052 -0.00040 -0.00092 1.62966 D14 -1.46226 -0.00001 -0.00031 -0.00036 -0.00067 -1.46293 D15 -2.52125 -0.00000 -0.00052 -0.00042 -0.00094 -2.52219 D16 0.66910 -0.00001 -0.00031 -0.00038 -0.00069 0.66841 D17 -0.46553 -0.00001 -0.00057 -0.00043 -0.00101 -0.46654 D18 2.72482 -0.00001 -0.00037 -0.00040 -0.00076 2.72406 D19 3.11285 0.00000 -0.00014 0.00007 -0.00008 3.11278 D20 0.00069 0.00000 0.00017 -0.00006 0.00011 0.00080 D21 -0.02622 0.00000 -0.00021 0.00018 -0.00004 -0.02625 D22 -3.13838 -0.00000 0.00010 0.00005 0.00015 -3.13823 D23 -3.11948 -0.00001 -0.00007 -0.00002 -0.00008 -3.11956 D24 0.03042 -0.00000 -0.00002 -0.00010 -0.00012 0.03031 D25 0.01939 -0.00000 0.00001 -0.00014 -0.00013 0.01926 D26 -3.11390 0.00000 0.00006 -0.00021 -0.00016 -3.11406 D27 -3.10115 -0.00001 0.00006 -0.00015 -0.00009 -3.10124 D28 0.02880 0.00000 0.00034 -0.00004 0.00030 0.02910 D29 0.01120 -0.00001 -0.00025 -0.00003 -0.00028 0.01092 D30 3.14115 0.00000 0.00003 0.00008 0.00011 3.14126 D31 -3.11727 -0.00001 -0.00006 -0.00010 -0.00016 -3.11744 D32 -0.02468 -0.00001 -0.00027 -0.00014 -0.00041 -0.02509 D33 0.01255 0.00000 0.00022 0.00001 0.00023 0.01278 D34 3.10514 0.00001 0.00001 -0.00002 -0.00001 3.10513 D35 3.11464 0.00000 -0.00011 0.00013 0.00002 3.11467 D36 -0.03636 -0.00000 0.00015 -0.00013 0.00002 -0.03634 D37 0.02336 0.00000 0.00011 0.00017 0.00028 0.02364 D38 -3.12765 -0.00000 0.00037 -0.00009 0.00028 -3.12737 D39 -0.01994 -0.00000 0.00003 -0.00002 0.00001 -0.01994 D40 3.11329 -0.00000 -0.00002 0.00006 0.00004 3.11333 D41 3.13170 0.00001 -0.00025 0.00026 0.00001 3.13171 D42 -0.01826 0.00000 -0.00029 0.00034 0.00005 -0.01821 D43 2.36530 0.00000 -0.00071 0.00041 -0.00030 2.36500 D44 -0.80363 -0.00001 -0.00082 0.00019 -0.00063 -0.80426 D45 -0.76765 0.00000 -0.00066 0.00032 -0.00033 -0.76798 D46 2.34661 -0.00001 -0.00077 0.00011 -0.00066 2.34594 D47 3.09568 -0.00000 -0.00012 -0.00008 -0.00020 3.09548 D48 -0.08029 -0.00000 -0.00034 0.00002 -0.00032 -0.08060 D49 -0.01903 0.00001 -0.00000 0.00012 0.00012 -0.01891 D50 3.08819 0.00001 -0.00023 0.00023 0.00000 3.08820 D51 -3.10260 0.00000 0.00016 0.00003 0.00019 -3.10241 D52 0.05086 0.00000 0.00010 -0.00001 0.00009 0.05095 D53 0.01170 -0.00001 0.00005 -0.00018 -0.00013 0.01156 D54 -3.11802 -0.00001 -0.00002 -0.00022 -0.00024 -3.11826 D55 0.01194 -0.00000 -0.00001 -0.00004 -0.00005 0.01189 D56 3.10067 -0.00000 -0.00000 -0.00014 -0.00015 3.10052 D57 -3.09553 -0.00000 0.00021 -0.00015 0.00007 -3.09546 D58 -0.00679 -0.00000 0.00022 -0.00025 -0.00003 -0.00682 D59 0.00233 -0.00000 -0.00003 0.00003 -0.00000 0.00233 D60 3.12517 0.00000 -0.00008 0.00020 0.00012 3.12529 D61 -3.08615 0.00000 -0.00004 0.00014 0.00011 -3.08605 D62 0.03668 0.00001 -0.00008 0.00032 0.00023 0.03692 D63 0.48691 0.00001 0.00014 0.00020 0.00034 0.48726 D64 2.74216 0.00000 0.00001 0.00042 0.00043 2.74259 D65 -2.70859 0.00000 0.00015 0.00009 0.00024 -2.70835 D66 -0.45334 -0.00000 0.00001 0.00031 0.00032 -0.45302 D67 -0.00949 0.00000 0.00008 -0.00009 -0.00001 -0.00951 D68 3.13531 0.00000 0.00001 -0.00000 0.00000 3.13531 D69 -3.13226 -0.00000 0.00013 -0.00027 -0.00014 -3.13240 D70 0.01254 -0.00000 0.00005 -0.00018 -0.00012 0.01242 D71 0.00238 0.00000 -0.00009 0.00017 0.00008 0.00246 D72 3.13209 0.00000 -0.00002 0.00022 0.00019 3.13228 D73 3.14076 0.00000 -0.00001 0.00008 0.00007 3.14082 D74 -0.01272 0.00000 0.00005 0.00013 0.00018 -0.01254 Item Value Threshold Converged? Maximum Force 0.000139 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.002319 0.001800 NO RMS Displacement 0.000601 0.001200 YES Predicted change in Energy=-1.142419D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 6.834266 -5.016402 2.213802 2 6 0 6.976586 -4.611622 3.672962 3 8 0 6.505487 -6.367921 2.077174 4 8 0 2.891013 -2.106547 -0.179208 5 6 0 3.693362 -2.811295 0.355181 6 7 0 5.040095 -2.474637 0.312045 7 6 0 6.100695 -3.122498 0.879234 8 8 0 7.222398 -2.707308 0.803721 9 7 0 5.765830 -4.273225 1.548671 10 6 0 4.455371 -4.687809 1.643770 11 6 0 3.416603 -4.052316 1.093092 12 1 0 7.737163 -4.785651 1.672682 13 1 0 7.215033 -3.557613 3.747177 14 1 0 7.780340 -5.172368 4.141720 15 1 0 5.266145 -1.635150 -0.178750 16 1 0 4.321842 -5.590567 2.201217 17 6 0 2.030008 -4.580634 1.208924 18 1 0 6.058999 -4.809341 4.216456 19 1 0 7.190476 -6.899136 2.459575 20 6 0 1.794337 -5.936745 1.015865 21 6 0 0.520822 -6.477590 1.169115 22 6 0 -0.529591 -5.632762 1.508122 23 6 0 -0.297734 -4.280046 1.683902 24 6 0 0.968397 -3.743495 1.540019 25 1 0 2.601414 -6.580577 0.711491 26 1 0 -1.523819 -6.030787 1.616062 27 1 0 -1.119680 -3.635370 1.940423 28 1 0 1.129209 -2.691860 1.671349 29 7 0 0.296395 -7.834509 0.922510 30 1 0 1.091282 -8.417995 1.071295 31 1 0 -0.506744 -8.207225 1.381401 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.520937 0.000000 3 O 1.397629 2.419310 0.000000 4 O 5.453715 6.148701 6.026192 0.000000 5 C 4.264065 5.002840 4.850041 1.194155 0.000000 6 N 3.646409 4.428596 4.518928 2.235034 1.388844 7 C 2.430240 3.284751 3.483057 3.529096 2.483290 8 O 2.733293 3.452446 3.941539 4.481959 3.558946 9 N 1.461598 2.468412 2.283453 3.993073 2.802995 10 C 2.468208 3.237275 2.685813 3.526100 2.400505 11 C 3.723691 4.431934 3.983924 2.383487 1.470117 12 H 1.077627 2.147064 2.045536 5.838859 4.688947 13 H 2.150415 1.083189 3.345175 6.018242 4.946189 14 H 2.153194 1.086365 2.704985 7.209383 6.051110 15 H 4.429015 5.159523 5.387419 2.421460 2.035202 16 H 2.577227 3.189363 2.321201 4.455568 3.395171 17 C 4.927532 5.526399 4.896751 2.964683 2.574138 18 H 2.157437 1.084641 2.684223 6.055006 4.949533 19 H 1.931833 2.598226 0.947434 6.958267 5.776568 20 C 5.261461 5.972589 4.848425 4.159485 3.716348 21 C 6.563994 7.171330 6.054157 5.151873 4.916220 22 C 7.423226 7.878576 7.096239 5.194401 5.208002 23 C 7.189467 7.548645 7.127251 4.285252 4.455511 24 C 6.040091 6.434394 6.151058 3.054798 3.114205 25 H 4.756115 5.638194 4.141510 4.571013 3.940406 26 H 8.440608 8.860122 8.049599 6.173604 6.258908 27 H 8.077576 8.336923 8.101155 4.787044 5.133952 28 H 6.184288 6.471766 6.525525 2.621279 2.884691 29 N 7.235532 7.910559 6.483591 6.383993 6.090478 30 H 6.771855 7.476226 5.876071 6.681105 6.222437 31 H 8.047650 8.612772 7.282755 7.155315 6.914484 6 7 8 9 10 6 N 0.000000 7 C 1.366126 0.000000 8 O 2.249072 1.198459 0.000000 9 N 2.300185 1.372753 2.264650 0.000000 10 C 2.648305 2.396206 3.504926 1.377761 0.000000 11 C 2.394751 2.848622 4.046833 2.403169 1.336465 12 H 3.803459 2.464481 2.310756 2.040617 3.283378 13 H 4.207531 3.107437 3.063822 2.728684 3.649300 14 H 5.427071 4.203211 4.186892 3.404499 4.186880 15 H 0.998358 2.006990 2.437559 3.192665 3.646596 16 H 3.714010 3.317125 4.321967 2.060656 1.069368 17 C 3.781566 4.336513 5.534840 3.763814 2.466367 18 H 4.661913 3.739549 4.173584 2.736868 3.033991 19 H 5.367701 4.236519 4.507139 3.123264 3.610583 20 C 4.797551 5.146199 6.319661 4.338656 3.005863 21 C 6.097706 6.517334 7.698029 5.702051 4.348481 22 C 6.513505 7.117416 8.315515 6.440676 5.075548 23 C 5.799475 6.551893 7.733085 6.065075 4.770733 24 C 4.438090 5.211790 6.381876 4.826598 3.614067 25 H 4.792230 4.922542 6.030275 4.004781 2.808715 26 H 7.578366 8.193550 9.391577 7.498836 6.128220 27 H 6.476244 7.315939 8.470162 6.926079 5.681270 28 H 4.146073 5.052580 6.154670 4.900409 3.879165 29 N 7.183563 7.476283 8.618109 6.556640 5.264885 30 H 7.175868 7.292008 8.382966 6.265652 5.055602 31 H 8.048199 8.352536 9.503812 7.406046 6.089148 11 12 13 14 15 11 C 0.000000 12 H 4.420515 0.000000 13 H 4.660147 2.466622 0.000000 14 H 5.439747 2.499512 1.755753 0.000000 15 H 3.298648 4.411280 4.786118 6.123687 0.000000 16 H 2.100860 3.548472 3.859202 3.987687 4.711823 17 C 1.488349 5.729636 5.862916 6.482111 4.590654 18 H 4.160619 3.047554 1.767332 1.760792 5.479228 19 H 4.920750 2.320536 3.581103 2.481789 6.194624 20 C 2.487726 6.088810 6.519530 6.796136 5.655464 21 C 3.777999 7.429119 7.745006 7.952395 6.912601 22 C 4.271124 8.311673 8.324590 8.729419 7.239958 23 C 3.767919 8.050797 7.824364 8.490723 6.435969 24 C 2.507753 6.849809 6.627711 7.430551 5.086248 25 H 2.683702 5.524633 6.295965 6.369521 5.687757 26 H 5.347487 9.344483 9.328760 9.679009 8.285324 27 H 4.633538 8.935239 8.528648 9.296151 7.019297 28 H 2.723489 6.931740 6.488130 7.516195 4.653358 29 N 4.906096 8.076096 8.610349 8.570865 8.021424 30 H 4.946387 7.597587 8.263412 8.043948 8.062201 31 H 5.721804 8.930511 9.318885 9.246917 8.885521 16 17 18 19 20 16 H 0.000000 17 C 2.693903 0.000000 18 H 2.772943 5.032924 0.000000 19 H 3.163569 5.793964 2.955354 0.000000 20 C 2.813038 1.389910 5.449969 5.668228 0.000000 21 C 4.037301 2.424390 6.537640 6.806414 1.392063 22 C 4.900874 2.783530 7.170956 7.880889 2.394863 23 C 4.829654 2.394648 6.863092 7.970859 2.750944 24 C 3.885157 1.391920 5.849236 7.036897 2.401512 25 H 2.481790 2.138625 5.232299 4.921054 1.076353 26 H 5.891346 3.859843 8.108829 8.797983 3.373314 27 H 5.788002 3.368849 7.621808 8.943175 3.826569 28 H 4.344671 2.143068 5.938360 7.420339 3.376586 29 N 4.782739 3.697992 7.294471 7.125015 2.419515 30 H 4.439323 3.952909 6.898741 6.436958 2.579527 31 H 5.552859 4.429111 7.917836 7.881672 3.253255 21 22 23 24 25 21 C 0.000000 22 C 1.389974 0.000000 23 C 2.400883 1.383653 0.000000 24 C 2.795204 2.411289 1.382634 0.000000 25 H 2.132812 3.366923 3.826629 3.376720 0.000000 26 H 2.140083 1.076366 2.138453 3.383582 4.258881 27 H 3.371109 2.127125 1.075642 2.128868 4.902148 28 H 3.867056 3.380409 2.135101 1.071935 4.267416 29 N 1.397287 2.423404 3.683329 4.191574 2.632486 30 H 2.024887 3.252011 4.407639 4.699548 2.405423 31 H 2.023017 2.577682 3.944354 4.703837 3.571471 26 27 28 29 30 26 H 0.000000 27 H 2.450829 0.000000 28 H 4.264979 2.453592 0.000000 29 N 2.654733 4.546887 5.263190 0.000000 30 H 3.582498 5.340154 5.757614 0.997215 0.000000 31 H 2.413792 4.646510 5.760179 0.997262 1.641425 31 31 H 0.000000 Stoichiometry C12H13N3O3 Framework group C1[X(C12H13N3O3)] Deg. of freedom 87 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 -3.005940 1.454366 0.080828 2 6 0 -3.360518 1.683396 1.542016 3 8 0 -2.322877 2.543701 -0.467023 4 8 0 0.200139 -2.928715 -0.421828 5 6 0 -0.426102 -1.917493 -0.315730 6 7 0 -1.806619 -1.945640 -0.464963 7 6 0 -2.698688 -0.917125 -0.352415 8 8 0 -3.881077 -1.076761 -0.465455 9 7 0 -2.124031 0.300929 -0.086771 10 6 0 -0.761790 0.426832 0.076543 11 6 0 0.111295 -0.579519 -0.028898 12 1 0 -3.893872 1.233843 -0.488580 13 1 0 -3.873490 0.817536 1.942571 14 1 0 -4.021107 2.540435 1.638434 15 1 0 -2.208121 -2.839113 -0.657889 16 1 0 -0.437631 1.422698 0.292695 17 6 0 1.575174 -0.359998 0.126186 18 1 0 -2.467353 1.872020 2.127784 19 1 0 -2.870489 3.315379 -0.419433 20 6 0 2.174207 0.731829 -0.491003 21 6 0 3.529811 1.001390 -0.325126 22 6 0 4.291223 0.147073 0.463811 23 6 0 3.698066 -0.949180 1.064552 24 6 0 2.349984 -1.212876 0.907027 25 1 0 1.591126 1.366598 -1.135688 26 1 0 5.344041 0.331288 0.591108 27 1 0 4.298862 -1.606332 1.668043 28 1 0 1.907946 -2.071374 1.372459 29 7 0 4.122317 2.075761 -0.993762 30 1 0 3.500582 2.828149 -1.198204 31 1 0 4.958027 2.413561 -0.567135 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7152187 0.2567491 0.2056087 Standard basis: 6-31G(d) (6D, 7F) There are 296 symmetry adapted cartesian basis functions of A symmetry. There are 296 symmetry adapted basis functions of A symmetry. 296 basis functions, 556 primitive gaussians, 296 cartesian basis functions 65 alpha electrons 65 beta electrons nuclear repulsion energy 1297.0796220572 Hartrees. NAtoms= 31 NActive= 31 NUniq= 31 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= 296 RedAO= T EigKep= 3.93D-04 NBF= 296 NBsUse= 296 1.00D-06 EigRej= -1.00D+00 NBFU= 296 Initial guess from the checkpoint file: "gau.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000002 0.000017 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -849.968067660 A.U. after 7 cycles NFock= 7 Conv=0.85D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000020403 0.000011042 -0.000000544 2 6 -0.000000104 0.000008589 0.000010670 3 8 -0.000016050 -0.000001836 0.000001416 4 8 0.000005771 -0.000000248 -0.000011308 5 6 -0.000009061 0.000000335 0.000016034 6 7 -0.000005289 0.000001331 0.000015357 7 6 0.000022936 0.000004777 -0.000042076 8 8 -0.000015534 0.000007119 0.000012166 9 7 -0.000008424 -0.000011959 0.000019079 10 6 -0.000002624 -0.000017926 0.000007821 11 6 -0.000002926 0.000013367 -0.000028717 12 1 -0.000002129 -0.000008668 -0.000008741 13 1 0.000000075 -0.000005036 -0.000000192 14 1 -0.000000791 0.000002625 -0.000001855 15 1 0.000005046 0.000001557 -0.000001270 16 1 -0.000003395 -0.000007649 -0.000004803 17 6 -0.000009777 -0.000008146 0.000018011 18 1 0.000000911 -0.000001237 0.000000490 19 1 0.000003456 -0.000001688 -0.000000082 20 6 0.000013682 0.000031954 -0.000008321 21 6 -0.000014431 0.000018200 0.000003924 22 6 0.000019357 -0.000020613 -0.000006658 23 6 0.000011066 -0.000004635 -0.000003098 24 6 -0.000005250 -0.000001680 0.000004272 25 1 0.000009519 -0.000005986 0.000007697 26 1 -0.000002127 0.000004653 0.000003719 27 1 -0.000006321 -0.000000325 0.000000459 28 1 0.000002201 0.000000025 -0.000001853 29 7 -0.000009217 -0.000008648 -0.000006380 30 1 -0.000010133 0.000004553 0.000006256 31 1 0.000009161 -0.000003850 -0.000001473 ------------------------------------------------------------------- Cartesian Forces: Max 0.000042076 RMS 0.000010841 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000029692 RMS 0.000006914 Search for a local minimum. Step number 61 out of a maximum of 168 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 48 49 50 51 52 53 54 55 56 57 58 59 60 61 DE= -1.10D-07 DEPred=-1.14D-07 R= 9.64D-01 Trust test= 9.64D-01 RLast= 2.78D-03 DXMaxT set to 3.57D-01 ITU= 0 0 1 1 1 1 1 1 1 1 0 0 1 -1 1 -1 0 0 -1 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 1 1 0 1 1 ITU= 0 Eigenvalues --- 0.00278 0.00307 0.00552 0.00742 0.00992 Eigenvalues --- 0.01312 0.01418 0.01548 0.01688 0.01795 Eigenvalues --- 0.01885 0.01992 0.02015 0.02085 0.02151 Eigenvalues --- 0.02209 0.02320 0.02369 0.02405 0.02639 Eigenvalues --- 0.02758 0.03159 0.04740 0.05194 0.05530 Eigenvalues --- 0.05641 0.06113 0.06826 0.08340 0.13006 Eigenvalues --- 0.15177 0.15341 0.15832 0.15946 0.15964 Eigenvalues --- 0.16047 0.16081 0.16149 0.16286 0.16337 Eigenvalues --- 0.16837 0.18713 0.20094 0.21032 0.22569 Eigenvalues --- 0.23193 0.23413 0.23591 0.24296 0.24783 Eigenvalues --- 0.25073 0.25270 0.26169 0.27278 0.28508 Eigenvalues --- 0.31198 0.32181 0.33129 0.33767 0.33839 Eigenvalues --- 0.33907 0.34160 0.36273 0.36837 0.37286 Eigenvalues --- 0.38344 0.38395 0.38962 0.39260 0.39471 Eigenvalues --- 0.41159 0.41400 0.43204 0.44556 0.46793 Eigenvalues --- 0.48079 0.48707 0.48936 0.50452 0.51251 Eigenvalues --- 0.53532 0.55801 0.58541 0.60725 0.65311 Eigenvalues --- 0.88963 1.03342 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 61 60 59 58 57 56 55 54 53 RFO step: Lambda=-5.89215827D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.33168 -0.11096 -0.24375 -0.02016 0.05810 RFO-DIIS coefs: -0.00475 -0.00954 0.00770 -0.00831 Iteration 1 RMS(Cart)= 0.00033283 RMS(Int)= 0.00000028 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000028 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87415 0.00001 -0.00001 0.00003 0.00002 2.87417 R2 2.64114 0.00001 0.00007 -0.00003 0.00004 2.64118 R3 2.76202 0.00000 0.00001 -0.00000 0.00001 2.76203 R4 2.03642 0.00000 -0.00001 0.00000 -0.00000 2.03642 R5 2.04693 -0.00000 0.00000 -0.00001 -0.00001 2.04692 R6 2.05293 -0.00000 -0.00000 0.00000 -0.00000 2.05293 R7 2.04967 -0.00000 -0.00000 -0.00000 -0.00001 2.04967 R8 1.79039 0.00000 0.00001 0.00001 0.00002 1.79041 R9 2.25663 0.00000 0.00004 -0.00004 0.00001 2.25663 R10 2.62454 0.00000 0.00005 -0.00004 0.00001 2.62455 R11 2.77812 -0.00000 -0.00004 0.00001 -0.00003 2.77809 R12 2.58160 -0.00000 -0.00003 0.00001 -0.00002 2.58159 R13 1.88662 0.00000 0.00000 0.00000 0.00001 1.88663 R14 2.26476 -0.00001 0.00004 -0.00005 -0.00001 2.26475 R15 2.59413 0.00002 0.00007 -0.00002 0.00005 2.59417 R16 2.60359 0.00001 -0.00005 0.00005 -0.00001 2.60358 R17 2.52555 0.00001 0.00005 -0.00002 0.00003 2.52559 R18 2.02081 0.00000 -0.00002 0.00002 -0.00000 2.02081 R19 2.81257 -0.00001 -0.00010 0.00008 -0.00002 2.81255 R20 2.62655 -0.00002 0.00012 -0.00011 0.00001 2.62656 R21 2.63035 -0.00000 -0.00004 0.00004 0.00000 2.63035 R22 2.63062 0.00001 0.00009 -0.00006 0.00003 2.63065 R23 2.03401 0.00001 0.00000 0.00001 0.00001 2.03402 R24 2.62667 -0.00002 0.00007 -0.00010 -0.00003 2.62664 R25 2.64049 0.00001 -0.00002 0.00006 0.00004 2.64053 R26 2.61473 -0.00000 -0.00001 0.00001 0.00000 2.61473 R27 2.03404 0.00000 -0.00000 -0.00000 -0.00000 2.03404 R28 2.61280 -0.00000 0.00008 -0.00007 0.00001 2.61281 R29 2.03267 0.00000 -0.00000 0.00001 0.00001 2.03268 R30 2.02566 0.00000 0.00003 -0.00002 0.00001 2.02567 R31 1.88446 -0.00001 0.00000 -0.00001 -0.00000 1.88446 R32 1.88455 -0.00001 0.00000 -0.00000 -0.00000 1.88455 A1 1.95321 0.00000 -0.00007 0.00004 -0.00003 1.95318 A2 1.94945 0.00000 -0.00003 0.00004 0.00001 1.94946 A3 1.92448 0.00000 0.00017 -0.00008 0.00009 1.92457 A4 1.84964 -0.00001 -0.00010 0.00007 -0.00003 1.84961 A5 1.93379 0.00000 -0.00003 -0.00002 -0.00006 1.93373 A6 1.84948 -0.00000 0.00005 -0.00004 0.00001 1.84949 A7 1.92335 0.00000 0.00004 -0.00003 0.00001 1.92336 A8 1.92391 -0.00000 0.00004 -0.00002 0.00002 1.92393 A9 1.93163 0.00000 -0.00010 0.00006 -0.00004 1.93158 A10 1.88581 -0.00000 -0.00000 -0.00001 -0.00001 1.88580 A11 1.90633 0.00000 0.00001 0.00001 0.00001 1.90635 A12 1.89189 0.00000 0.00002 -0.00001 0.00001 1.89190 A13 1.90992 -0.00000 -0.00011 0.00008 -0.00003 1.90989 A14 2.08814 -0.00001 0.00004 -0.00003 0.00001 2.08814 A15 2.20971 0.00001 -0.00002 0.00003 0.00001 2.20972 A16 1.98533 -0.00000 -0.00002 0.00000 -0.00001 1.98532 A17 2.24589 0.00001 0.00004 -0.00002 0.00002 2.24590 A18 2.02489 0.00000 -0.00006 0.00007 0.00001 2.02491 A19 2.01207 -0.00001 0.00003 -0.00005 -0.00002 2.01204 A20 2.13670 -0.00000 0.00005 -0.00004 0.00001 2.13672 A21 1.99393 -0.00000 -0.00003 0.00003 0.00000 1.99393 A22 2.15250 0.00000 -0.00002 0.00001 -0.00001 2.15248 A23 2.05990 0.00000 -0.00005 0.00001 -0.00004 2.05986 A24 2.10701 0.00000 0.00006 -0.00000 0.00006 2.10706 A25 2.11522 -0.00000 -0.00000 -0.00001 -0.00001 2.11521 A26 2.17458 -0.00001 0.00002 -0.00003 -0.00001 2.17456 A27 1.99191 0.00001 -0.00002 0.00002 0.00001 1.99192 A28 2.11666 -0.00000 -0.00000 0.00001 0.00000 2.11666 A29 2.05093 0.00001 -0.00000 0.00003 0.00002 2.05096 A30 2.11076 0.00002 0.00007 -0.00002 0.00005 2.11081 A31 2.12146 -0.00003 -0.00007 -0.00000 -0.00008 2.12139 A32 2.08690 -0.00003 -0.00001 -0.00003 -0.00004 2.08685 A33 2.11248 0.00002 0.00012 -0.00005 0.00007 2.11255 A34 2.08348 0.00001 -0.00011 0.00008 -0.00003 2.08346 A35 2.11636 0.00000 0.00004 -0.00003 0.00001 2.11637 A36 2.08950 -0.00000 0.00003 0.00000 0.00003 2.08953 A37 2.07682 0.00000 -0.00007 0.00003 -0.00004 2.07678 A38 2.07380 -0.00000 0.00003 -0.00001 0.00001 2.07381 A39 2.09995 0.00001 -0.00010 0.00006 -0.00004 2.09992 A40 2.10820 -0.00001 0.00007 -0.00005 0.00003 2.10823 A41 2.09274 0.00000 -0.00008 0.00006 -0.00002 2.09271 A42 2.09179 0.00001 0.00008 -0.00000 0.00007 2.09186 A43 2.09851 -0.00001 0.00001 -0.00006 -0.00005 2.09846 A44 2.11720 0.00000 0.00005 -0.00003 0.00002 2.11722 A45 2.08081 -0.00001 -0.00000 -0.00003 -0.00004 2.08078 A46 2.08517 0.00000 -0.00004 0.00006 0.00002 2.08519 A47 2.08265 -0.00001 0.00008 -0.00007 0.00001 2.08265 A48 2.09990 0.00000 0.00005 -0.00005 -0.00000 2.09990 A49 2.10058 0.00001 -0.00012 0.00012 -0.00001 2.10057 A50 1.99748 -0.00000 -0.00009 0.00000 -0.00009 1.99738 A51 1.99444 0.00001 0.00001 -0.00003 -0.00003 1.99441 A52 1.93329 -0.00001 -0.00006 -0.00004 -0.00010 1.93320 D1 -3.12538 0.00000 0.00001 0.00007 0.00009 -3.12529 D2 1.07784 0.00000 -0.00003 0.00011 0.00008 1.07792 D3 -1.01492 0.00000 -0.00002 0.00010 0.00008 -1.01484 D4 -1.05471 -0.00000 -0.00017 0.00021 0.00004 -1.05467 D5 -3.13468 -0.00000 -0.00022 0.00025 0.00003 -3.13465 D6 1.05575 -0.00000 -0.00021 0.00024 0.00004 1.05578 D7 0.99688 -0.00000 -0.00002 0.00014 0.00012 0.99700 D8 -1.08309 0.00000 -0.00007 0.00017 0.00011 -1.08298 D9 3.10734 0.00000 -0.00005 0.00016 0.00011 3.10745 D10 -1.05730 -0.00000 -0.00005 0.00000 -0.00005 -1.05735 D11 3.09695 -0.00000 0.00008 -0.00011 -0.00002 3.09692 D12 1.09839 0.00000 0.00010 -0.00009 0.00000 1.09840 D13 1.62966 -0.00000 -0.00015 -0.00029 -0.00044 1.62922 D14 -1.46293 -0.00001 -0.00025 -0.00030 -0.00055 -1.46348 D15 -2.52219 -0.00001 -0.00031 -0.00017 -0.00048 -2.52267 D16 0.66841 -0.00001 -0.00041 -0.00019 -0.00060 0.66781 D17 -0.46654 -0.00001 -0.00037 -0.00018 -0.00056 -0.46709 D18 2.72406 -0.00001 -0.00047 -0.00020 -0.00067 2.72339 D19 3.11278 0.00001 0.00014 0.00008 0.00022 3.11300 D20 0.00080 0.00000 0.00008 -0.00004 0.00004 0.00084 D21 -0.02625 0.00000 0.00008 0.00006 0.00015 -0.02611 D22 -3.13823 -0.00000 0.00003 -0.00006 -0.00003 -3.13826 D23 -3.11956 -0.00000 -0.00017 0.00002 -0.00014 -3.11970 D24 0.03031 -0.00000 -0.00007 -0.00006 -0.00012 0.03019 D25 0.01926 0.00000 -0.00010 0.00004 -0.00006 0.01920 D26 -3.11406 0.00000 -0.00000 -0.00004 -0.00004 -3.11410 D27 -3.10124 0.00001 -0.00006 0.00003 -0.00002 -3.10126 D28 0.02910 -0.00001 -0.00001 -0.00015 -0.00016 0.02893 D29 0.01092 0.00001 -0.00000 0.00016 0.00016 0.01108 D30 3.14126 -0.00000 0.00004 -0.00003 0.00001 3.14127 D31 -3.11744 0.00000 -0.00015 0.00012 -0.00002 -3.11746 D32 -0.02509 0.00001 -0.00005 0.00014 0.00009 -0.02500 D33 0.01278 -0.00001 -0.00010 -0.00007 -0.00017 0.01262 D34 3.10513 -0.00001 0.00000 -0.00005 -0.00005 3.10508 D35 3.11467 0.00000 0.00012 -0.00003 0.00009 3.11475 D36 -0.03634 -0.00000 0.00010 -0.00007 0.00002 -0.03632 D37 0.02364 -0.00000 0.00002 -0.00005 -0.00003 0.02361 D38 -3.12737 -0.00001 -0.00000 -0.00009 -0.00009 -3.12746 D39 -0.01994 -0.00000 0.00006 -0.00005 0.00001 -0.01992 D40 3.11333 -0.00000 -0.00004 0.00003 -0.00001 3.11332 D41 3.13171 0.00000 0.00009 -0.00000 0.00008 3.13179 D42 -0.01821 0.00000 -0.00001 0.00008 0.00006 -0.01815 D43 2.36500 0.00000 -0.00024 0.00014 -0.00009 2.36490 D44 -0.80426 0.00000 -0.00026 0.00027 0.00000 -0.80426 D45 -0.76798 0.00000 -0.00013 0.00006 -0.00007 -0.76806 D46 2.34594 0.00000 -0.00016 0.00018 0.00002 2.34597 D47 3.09548 0.00000 -0.00007 0.00011 0.00004 3.09552 D48 -0.08060 0.00001 -0.00005 0.00021 0.00016 -0.08044 D49 -0.01891 0.00000 -0.00005 -0.00001 -0.00006 -0.01896 D50 3.08820 0.00000 -0.00002 0.00009 0.00007 3.08826 D51 -3.10241 -0.00000 0.00008 -0.00011 -0.00003 -3.10245 D52 0.05095 0.00000 -0.00000 -0.00003 -0.00004 0.05091 D53 0.01156 -0.00000 0.00006 0.00001 0.00006 0.01163 D54 -3.11826 0.00000 -0.00003 0.00009 0.00006 -3.11820 D55 0.01189 -0.00000 -0.00000 0.00000 0.00000 0.01189 D56 3.10052 0.00000 0.00002 0.00002 0.00004 3.10056 D57 -3.09546 -0.00000 -0.00003 -0.00010 -0.00012 -3.09558 D58 -0.00682 -0.00000 -0.00001 -0.00008 -0.00009 -0.00691 D59 0.00233 0.00000 0.00004 0.00000 0.00005 0.00238 D60 3.12529 0.00000 0.00010 -0.00001 0.00009 3.12538 D61 -3.08605 -0.00000 0.00003 -0.00002 0.00001 -3.08603 D62 0.03692 -0.00000 0.00009 -0.00003 0.00006 0.03697 D63 0.48726 0.00000 0.00025 0.00008 0.00033 0.48759 D64 2.74259 -0.00000 0.00008 -0.00000 0.00008 2.74267 D65 -2.70835 0.00001 0.00027 0.00010 0.00037 -2.70798 D66 -0.45302 -0.00000 0.00010 0.00002 0.00011 -0.45290 D67 -0.00951 -0.00000 -0.00004 -0.00000 -0.00004 -0.00955 D68 3.13531 -0.00000 -0.00010 0.00003 -0.00006 3.13525 D69 -3.13240 -0.00000 -0.00010 0.00001 -0.00009 -3.13248 D70 0.01242 -0.00000 -0.00015 0.00005 -0.00011 0.01231 D71 0.00246 0.00000 -0.00001 -0.00000 -0.00002 0.00245 D72 3.13228 -0.00000 0.00007 -0.00008 -0.00001 3.13227 D73 3.14082 0.00000 0.00005 -0.00004 0.00001 3.14083 D74 -0.01254 -0.00000 0.00013 -0.00012 0.00001 -0.01253 Item Value Threshold Converged? Maximum Force 0.000030 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.001405 0.001800 YES RMS Displacement 0.000333 0.001200 YES Predicted change in Energy=-2.876145D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5209 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3976 -DE/DX = 0.0 ! ! R3 R(1,9) 1.4616 -DE/DX = 0.0 ! ! R4 R(1,12) 1.0776 -DE/DX = 0.0 ! ! R5 R(2,13) 1.0832 -DE/DX = 0.0 ! ! R6 R(2,14) 1.0864 -DE/DX = 0.0 ! ! R7 R(2,18) 1.0846 -DE/DX = 0.0 ! ! R8 R(3,19) 0.9474 -DE/DX = 0.0 ! ! R9 R(4,5) 1.1942 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3888 -DE/DX = 0.0 ! ! R11 R(5,11) 1.4701 -DE/DX = 0.0 ! ! R12 R(6,7) 1.3661 -DE/DX = 0.0 ! ! R13 R(6,15) 0.9984 -DE/DX = 0.0 ! ! R14 R(7,8) 1.1985 -DE/DX = 0.0 ! ! R15 R(7,9) 1.3728 -DE/DX = 0.0 ! ! R16 R(9,10) 1.3778 -DE/DX = 0.0 ! ! R17 R(10,11) 1.3365 -DE/DX = 0.0 ! ! R18 R(10,16) 1.0694 -DE/DX = 0.0 ! ! R19 R(11,17) 1.4883 -DE/DX = 0.0 ! ! R20 R(17,20) 1.3899 -DE/DX = 0.0 ! ! R21 R(17,24) 1.3919 -DE/DX = 0.0 ! ! R22 R(20,21) 1.3921 -DE/DX = 0.0 ! ! R23 R(20,25) 1.0764 -DE/DX = 0.0 ! ! R24 R(21,22) 1.39 -DE/DX = 0.0 ! ! R25 R(21,29) 1.3973 -DE/DX = 0.0 ! ! R26 R(22,23) 1.3837 -DE/DX = 0.0 ! ! R27 R(22,26) 1.0764 -DE/DX = 0.0 ! ! R28 R(23,24) 1.3826 -DE/DX = 0.0 ! ! R29 R(23,27) 1.0756 -DE/DX = 0.0 ! ! R30 R(24,28) 1.0719 -DE/DX = 0.0 ! ! R31 R(29,30) 0.9972 -DE/DX = 0.0 ! ! R32 R(29,31) 0.9973 -DE/DX = 0.0 ! ! A1 A(2,1,3) 111.9105 -DE/DX = 0.0 ! ! A2 A(2,1,9) 111.6951 -DE/DX = 0.0 ! ! A3 A(2,1,12) 110.2645 -DE/DX = 0.0 ! ! A4 A(3,1,9) 105.9766 -DE/DX = 0.0 ! ! A5 A(3,1,12) 110.798 -DE/DX = 0.0 ! ! A6 A(9,1,12) 105.9675 -DE/DX = 0.0 ! ! A7 A(1,2,13) 110.2001 -DE/DX = 0.0 ! ! A8 A(1,2,14) 110.2322 -DE/DX = 0.0 ! ! A9 A(1,2,18) 110.6741 -DE/DX = 0.0 ! ! A10 A(13,2,14) 108.0491 -DE/DX = 0.0 ! ! A11 A(13,2,18) 109.2249 -DE/DX = 0.0 ! ! A12 A(14,2,18) 108.397 -DE/DX = 0.0 ! ! A13 A(1,3,19) 109.4301 -DE/DX = 0.0 ! ! A14 A(4,5,6) 119.6413 -DE/DX = 0.0 ! ! A15 A(4,5,11) 126.6073 -DE/DX = 0.0 ! ! A16 A(6,5,11) 113.7511 -DE/DX = 0.0 ! ! A17 A(5,6,7) 128.6797 -DE/DX = 0.0 ! ! A18 A(5,6,15) 116.0179 -DE/DX = 0.0 ! ! A19 A(7,6,15) 115.2828 -DE/DX = 0.0 ! ! A20 A(6,7,8) 122.4241 -DE/DX = 0.0 ! ! A21 A(6,7,9) 114.2435 -DE/DX = 0.0 ! ! A22 A(8,7,9) 123.329 -DE/DX = 0.0 ! ! A23 A(1,9,7) 118.0233 -DE/DX = 0.0 ! ! A24 A(1,9,10) 120.7226 -DE/DX = 0.0 ! ! A25 A(7,9,10) 121.1931 -DE/DX = 0.0 ! ! A26 A(9,10,11) 124.594 -DE/DX = 0.0 ! ! A27 A(9,10,16) 114.1281 -DE/DX = 0.0 ! ! A28 A(11,10,16) 121.2757 -DE/DX = 0.0 ! ! A29 A(5,11,10) 117.5098 -DE/DX = 0.0 ! ! A30 A(5,11,17) 120.9375 -DE/DX = 0.0 ! ! A31 A(10,11,17) 121.5509 -DE/DX = 0.0 ! ! A32 A(11,17,20) 119.5704 -DE/DX = 0.0 ! ! A33 A(11,17,24) 121.036 -DE/DX = 0.0 ! ! A34 A(20,17,24) 119.3749 -DE/DX = 0.0 ! ! A35 A(17,20,21) 121.2585 -DE/DX = 0.0 ! ! A36 A(17,20,25) 119.7195 -DE/DX = 0.0 ! ! A37 A(21,20,25) 118.9931 -DE/DX = 0.0 ! ! A38 A(20,21,22) 118.8199 -DE/DX = 0.0 ! ! A39 A(20,21,29) 120.3184 -DE/DX = 0.0 ! ! A40 A(22,21,29) 120.791 -DE/DX = 0.0 ! ! A41 A(21,22,23) 119.905 -DE/DX = 0.0 ! ! A42 A(21,22,26) 119.8506 -DE/DX = 0.0 ! ! A43 A(23,22,26) 120.2358 -DE/DX = 0.0 ! ! A44 A(22,23,24) 121.3065 -DE/DX = 0.0 ! ! A45 A(22,23,27) 119.2217 -DE/DX = 0.0 ! ! A46 A(24,23,27) 119.4716 -DE/DX = 0.0 ! ! A47 A(17,24,23) 119.3268 -DE/DX = 0.0 ! ! A48 A(17,24,28) 120.3155 -DE/DX = 0.0 ! ! A49 A(23,24,28) 120.3542 -DE/DX = 0.0 ! ! A50 A(21,29,30) 114.447 -DE/DX = 0.0 ! ! A51 A(21,29,31) 114.2729 -DE/DX = 0.0 ! ! A52 A(30,29,31) 110.7695 -DE/DX = 0.0 ! ! D1 D(3,1,2,13) -179.071 -DE/DX = 0.0 ! ! D2 D(3,1,2,14) 61.7557 -DE/DX = 0.0 ! ! D3 D(3,1,2,18) -58.1506 -DE/DX = 0.0 ! ! D4 D(9,1,2,13) -60.4306 -DE/DX = 0.0 ! ! D5 D(9,1,2,14) -179.6039 -DE/DX = 0.0 ! ! D6 D(9,1,2,18) 60.4897 -DE/DX = 0.0 ! ! D7 D(12,1,2,13) 57.1171 -DE/DX = 0.0 ! ! D8 D(12,1,2,14) -62.0562 -DE/DX = 0.0 ! ! D9 D(12,1,2,18) 178.0374 -DE/DX = 0.0 ! ! D10 D(2,1,3,19) -60.5787 -DE/DX = 0.0 ! ! D11 D(9,1,3,19) 177.4421 -DE/DX = 0.0 ! ! D12 D(12,1,3,19) 62.9333 -DE/DX = 0.0 ! ! D13 D(2,1,9,7) 93.3725 -DE/DX = 0.0 ! ! D14 D(2,1,9,10) -83.8198 -DE/DX = 0.0 ! ! D15 D(3,1,9,7) -144.5108 -DE/DX = 0.0 ! ! D16 D(3,1,9,10) 38.297 -DE/DX = 0.0 ! ! D17 D(12,1,9,7) -26.7305 -DE/DX = 0.0 ! ! D18 D(12,1,9,10) 156.0772 -DE/DX = 0.0 ! ! D19 D(4,5,6,7) 178.349 -DE/DX = 0.0 ! ! D20 D(4,5,6,15) 0.0457 -DE/DX = 0.0 ! ! D21 D(11,5,6,7) -1.5043 -DE/DX = 0.0 ! ! D22 D(11,5,6,15) -179.8076 -DE/DX = 0.0 ! ! D23 D(4,5,11,10) -178.7376 -DE/DX = 0.0 ! ! D24 D(4,5,11,17) 1.7365 -DE/DX = 0.0 ! ! D25 D(6,5,11,10) 1.1035 -DE/DX = 0.0 ! ! D26 D(6,5,11,17) -178.4224 -DE/DX = 0.0 ! ! D27 D(5,6,7,8) -177.6878 -DE/DX = 0.0 ! ! D28 D(5,6,7,9) 1.6672 -DE/DX = 0.0 ! ! D29 D(15,6,7,8) 0.6259 -DE/DX = 0.0 ! ! D30 D(15,6,7,9) 179.9809 -DE/DX = 0.0 ! ! D31 D(6,7,9,1) -178.616 -DE/DX = 0.0 ! ! D32 D(6,7,9,10) -1.4376 -DE/DX = 0.0 ! ! D33 D(8,7,9,1) 0.7324 -DE/DX = 0.0 ! ! D34 D(8,7,9,10) 177.9108 -DE/DX = 0.0 ! ! D35 D(1,9,10,11) 178.4572 -DE/DX = 0.0 ! ! D36 D(1,9,10,16) -2.0824 -DE/DX = 0.0 ! ! D37 D(7,9,10,11) 1.3547 -DE/DX = 0.0 ! ! D38 D(7,9,10,16) -179.1849 -DE/DX = 0.0 ! ! D39 D(9,10,11,5) -1.1423 -DE/DX = 0.0 ! ! D40 D(9,10,11,17) 178.3804 -DE/DX = 0.0 ! ! D41 D(16,10,11,5) 179.4338 -DE/DX = 0.0 ! ! D42 D(16,10,11,17) -1.0434 -DE/DX = 0.0 ! ! D43 D(5,11,17,20) 135.5045 -DE/DX = 0.0 ! ! D44 D(5,11,17,24) -46.0809 -DE/DX = 0.0 ! ! D45 D(10,11,17,20) -44.0021 -DE/DX = 0.0 ! ! D46 D(10,11,17,24) 134.4126 -DE/DX = 0.0 ! ! D47 D(11,17,20,21) 177.358 -DE/DX = 0.0 ! ! D48 D(11,17,20,25) -4.6183 -DE/DX = 0.0 ! ! D49 D(24,17,20,21) -1.0832 -DE/DX = 0.0 ! ! D50 D(24,17,20,25) 176.9405 -DE/DX = 0.0 ! ! D51 D(11,17,24,23) -177.7551 -DE/DX = 0.0 ! ! D52 D(11,17,24,28) 2.9192 -DE/DX = 0.0 ! ! D53 D(20,17,24,23) 0.6626 -DE/DX = 0.0 ! ! D54 D(20,17,24,28) -178.6631 -DE/DX = 0.0 ! ! D55 D(17,20,21,22) 0.681 -DE/DX = 0.0 ! ! D56 D(17,20,21,29) 177.6469 -DE/DX = 0.0 ! ! D57 D(25,20,21,22) -177.3568 -DE/DX = 0.0 ! ! D58 D(25,20,21,29) -0.3909 -DE/DX = 0.0 ! ! D59 D(20,21,22,23) 0.1336 -DE/DX = 0.0 ! ! D60 D(20,21,22,26) 179.0662 -DE/DX = 0.0 ! ! D61 D(29,21,22,23) -176.8175 -DE/DX = 0.0 ! ! D62 D(29,21,22,26) 2.1151 -DE/DX = 0.0 ! ! D63 D(20,21,29,30) 27.9177 -DE/DX = 0.0 ! ! D64 D(20,21,29,31) 157.1387 -DE/DX = 0.0 ! ! D65 D(22,21,29,30) -155.1769 -DE/DX = 0.0 ! ! D66 D(22,21,29,31) -25.9559 -DE/DX = 0.0 ! ! D67 D(21,22,23,24) -0.5447 -DE/DX = 0.0 ! ! D68 D(21,22,23,27) 179.64 -DE/DX = 0.0 ! ! D69 D(26,22,23,24) -179.4732 -DE/DX = 0.0 ! ! D70 D(26,22,23,27) 0.7116 -DE/DX = 0.0 ! ! D71 D(22,23,24,17) 0.1412 -DE/DX = 0.0 ! ! D72 D(22,23,24,28) 179.4666 -DE/DX = 0.0 ! ! D73 D(27,23,24,17) 179.956 -DE/DX = 0.0 ! ! D74 D(27,23,24,28) -0.7186 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 6.834266 -5.016402 2.213802 2 6 0 6.976586 -4.611622 3.672962 3 8 0 6.505487 -6.367921 2.077174 4 8 0 2.891013 -2.106547 -0.179208 5 6 0 3.693362 -2.811295 0.355181 6 7 0 5.040095 -2.474637 0.312045 7 6 0 6.100695 -3.122498 0.879234 8 8 0 7.222398 -2.707308 0.803721 9 7 0 5.765830 -4.273225 1.548671 10 6 0 4.455371 -4.687809 1.643770 11 6 0 3.416603 -4.052316 1.093092 12 1 0 7.737163 -4.785651 1.672682 13 1 0 7.215033 -3.557613 3.747177 14 1 0 7.780340 -5.172368 4.141720 15 1 0 5.266145 -1.635150 -0.178750 16 1 0 4.321842 -5.590567 2.201217 17 6 0 2.030008 -4.580634 1.208924 18 1 0 6.058999 -4.809341 4.216456 19 1 0 7.190476 -6.899136 2.459575 20 6 0 1.794337 -5.936745 1.015865 21 6 0 0.520822 -6.477590 1.169115 22 6 0 -0.529591 -5.632762 1.508122 23 6 0 -0.297734 -4.280046 1.683902 24 6 0 0.968397 -3.743495 1.540019 25 1 0 2.601414 -6.580577 0.711491 26 1 0 -1.523819 -6.030787 1.616062 27 1 0 -1.119680 -3.635370 1.940423 28 1 0 1.129209 -2.691860 1.671349 29 7 0 0.296395 -7.834509 0.922510 30 1 0 1.091282 -8.417995 1.071295 31 1 0 -0.506744 -8.207225 1.381401 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.520937 0.000000 3 O 1.397629 2.419310 0.000000 4 O 5.453715 6.148701 6.026192 0.000000 5 C 4.264065 5.002840 4.850041 1.194155 0.000000 6 N 3.646409 4.428596 4.518928 2.235034 1.388844 7 C 2.430240 3.284751 3.483057 3.529096 2.483290 8 O 2.733293 3.452446 3.941539 4.481959 3.558946 9 N 1.461598 2.468412 2.283453 3.993073 2.802995 10 C 2.468208 3.237275 2.685813 3.526100 2.400505 11 C 3.723691 4.431934 3.983924 2.383487 1.470117 12 H 1.077627 2.147064 2.045536 5.838859 4.688947 13 H 2.150415 1.083189 3.345175 6.018242 4.946189 14 H 2.153194 1.086365 2.704985 7.209383 6.051110 15 H 4.429015 5.159523 5.387419 2.421460 2.035202 16 H 2.577227 3.189363 2.321201 4.455568 3.395171 17 C 4.927532 5.526399 4.896751 2.964683 2.574138 18 H 2.157437 1.084641 2.684223 6.055006 4.949533 19 H 1.931833 2.598226 0.947434 6.958267 5.776568 20 C 5.261461 5.972589 4.848425 4.159485 3.716348 21 C 6.563994 7.171330 6.054157 5.151873 4.916220 22 C 7.423226 7.878576 7.096239 5.194401 5.208002 23 C 7.189467 7.548645 7.127251 4.285252 4.455511 24 C 6.040091 6.434394 6.151058 3.054798 3.114205 25 H 4.756115 5.638194 4.141510 4.571013 3.940406 26 H 8.440608 8.860122 8.049599 6.173604 6.258908 27 H 8.077576 8.336923 8.101155 4.787044 5.133952 28 H 6.184288 6.471766 6.525525 2.621279 2.884691 29 N 7.235532 7.910559 6.483591 6.383993 6.090478 30 H 6.771855 7.476226 5.876071 6.681105 6.222437 31 H 8.047650 8.612772 7.282755 7.155315 6.914484 6 7 8 9 10 6 N 0.000000 7 C 1.366126 0.000000 8 O 2.249072 1.198459 0.000000 9 N 2.300185 1.372753 2.264650 0.000000 10 C 2.648305 2.396206 3.504926 1.377761 0.000000 11 C 2.394751 2.848622 4.046833 2.403169 1.336465 12 H 3.803459 2.464481 2.310756 2.040617 3.283378 13 H 4.207531 3.107437 3.063822 2.728684 3.649300 14 H 5.427071 4.203211 4.186892 3.404499 4.186880 15 H 0.998358 2.006990 2.437559 3.192665 3.646596 16 H 3.714010 3.317125 4.321967 2.060656 1.069368 17 C 3.781566 4.336513 5.534840 3.763814 2.466367 18 H 4.661913 3.739549 4.173584 2.736868 3.033991 19 H 5.367701 4.236519 4.507139 3.123264 3.610583 20 C 4.797551 5.146199 6.319661 4.338656 3.005863 21 C 6.097706 6.517334 7.698029 5.702051 4.348481 22 C 6.513505 7.117416 8.315515 6.440676 5.075548 23 C 5.799475 6.551893 7.733085 6.065075 4.770733 24 C 4.438090 5.211790 6.381876 4.826598 3.614067 25 H 4.792230 4.922542 6.030275 4.004781 2.808715 26 H 7.578366 8.193550 9.391577 7.498836 6.128220 27 H 6.476244 7.315939 8.470162 6.926079 5.681270 28 H 4.146073 5.052580 6.154670 4.900409 3.879165 29 N 7.183563 7.476283 8.618109 6.556640 5.264885 30 H 7.175868 7.292008 8.382966 6.265652 5.055602 31 H 8.048199 8.352536 9.503812 7.406046 6.089148 11 12 13 14 15 11 C 0.000000 12 H 4.420515 0.000000 13 H 4.660147 2.466622 0.000000 14 H 5.439747 2.499512 1.755753 0.000000 15 H 3.298648 4.411280 4.786118 6.123687 0.000000 16 H 2.100860 3.548472 3.859202 3.987687 4.711823 17 C 1.488349 5.729636 5.862916 6.482111 4.590654 18 H 4.160619 3.047554 1.767332 1.760792 5.479228 19 H 4.920750 2.320536 3.581103 2.481789 6.194624 20 C 2.487726 6.088810 6.519530 6.796136 5.655464 21 C 3.777999 7.429119 7.745006 7.952395 6.912601 22 C 4.271124 8.311673 8.324590 8.729419 7.239958 23 C 3.767919 8.050797 7.824364 8.490723 6.435969 24 C 2.507753 6.849809 6.627711 7.430551 5.086248 25 H 2.683702 5.524633 6.295965 6.369521 5.687757 26 H 5.347487 9.344483 9.328760 9.679009 8.285324 27 H 4.633538 8.935239 8.528648 9.296151 7.019297 28 H 2.723489 6.931740 6.488130 7.516195 4.653358 29 N 4.906096 8.076096 8.610349 8.570865 8.021424 30 H 4.946387 7.597587 8.263412 8.043948 8.062201 31 H 5.721804 8.930511 9.318885 9.246917 8.885521 16 17 18 19 20 16 H 0.000000 17 C 2.693903 0.000000 18 H 2.772943 5.032924 0.000000 19 H 3.163569 5.793964 2.955354 0.000000 20 C 2.813038 1.389910 5.449969 5.668228 0.000000 21 C 4.037301 2.424390 6.537640 6.806414 1.392063 22 C 4.900874 2.783530 7.170956 7.880889 2.394863 23 C 4.829654 2.394648 6.863092 7.970859 2.750944 24 C 3.885157 1.391920 5.849236 7.036897 2.401512 25 H 2.481790 2.138625 5.232299 4.921054 1.076353 26 H 5.891346 3.859843 8.108829 8.797983 3.373314 27 H 5.788002 3.368849 7.621808 8.943175 3.826569 28 H 4.344671 2.143068 5.938360 7.420339 3.376586 29 N 4.782739 3.697992 7.294471 7.125015 2.419515 30 H 4.439323 3.952909 6.898741 6.436958 2.579527 31 H 5.552859 4.429111 7.917836 7.881672 3.253255 21 22 23 24 25 21 C 0.000000 22 C 1.389974 0.000000 23 C 2.400883 1.383653 0.000000 24 C 2.795204 2.411289 1.382634 0.000000 25 H 2.132812 3.366923 3.826629 3.376720 0.000000 26 H 2.140083 1.076366 2.138453 3.383582 4.258881 27 H 3.371109 2.127125 1.075642 2.128868 4.902148 28 H 3.867056 3.380409 2.135101 1.071935 4.267416 29 N 1.397287 2.423404 3.683329 4.191574 2.632486 30 H 2.024887 3.252011 4.407639 4.699548 2.405423 31 H 2.023017 2.577682 3.944354 4.703837 3.571471 26 27 28 29 30 26 H 0.000000 27 H 2.450829 0.000000 28 H 4.264979 2.453592 0.000000 29 N 2.654733 4.546887 5.263190 0.000000 30 H 3.582498 5.340154 5.757614 0.997215 0.000000 31 H 2.413792 4.646510 5.760179 0.997262 1.641425 31 31 H 0.000000 Stoichiometry C12H13N3O3 Framework group C1[X(C12H13N3O3)] Deg. of freedom 87 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 -3.005940 1.454366 0.080828 2 6 0 -3.360518 1.683396 1.542016 3 8 0 -2.322877 2.543701 -0.467023 4 8 0 0.200139 -2.928715 -0.421828 5 6 0 -0.426102 -1.917493 -0.315730 6 7 0 -1.806619 -1.945640 -0.464963 7 6 0 -2.698688 -0.917125 -0.352415 8 8 0 -3.881077 -1.076761 -0.465455 9 7 0 -2.124031 0.300929 -0.086771 10 6 0 -0.761790 0.426832 0.076543 11 6 0 0.111295 -0.579519 -0.028898 12 1 0 -3.893872 1.233843 -0.488580 13 1 0 -3.873490 0.817536 1.942571 14 1 0 -4.021107 2.540435 1.638434 15 1 0 -2.208121 -2.839113 -0.657889 16 1 0 -0.437631 1.422698 0.292695 17 6 0 1.575174 -0.359998 0.126186 18 1 0 -2.467353 1.872020 2.127784 19 1 0 -2.870489 3.315379 -0.419433 20 6 0 2.174207 0.731829 -0.491003 21 6 0 3.529811 1.001390 -0.325126 22 6 0 4.291223 0.147073 0.463811 23 6 0 3.698066 -0.949180 1.064552 24 6 0 2.349984 -1.212876 0.907027 25 1 0 1.591126 1.366598 -1.135688 26 1 0 5.344041 0.331288 0.591108 27 1 0 4.298862 -1.606332 1.668043 28 1 0 1.907946 -2.071374 1.372459 29 7 0 4.122317 2.075761 -0.993762 30 1 0 3.500582 2.828149 -1.198204 31 1 0 4.958027 2.413561 -0.567135 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7152187 0.2567491 0.2056087 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -20.59655 -20.54299 -20.53855 -15.63417 -15.61674 Alpha occ. eigenvalues -- -15.56286 -11.40613 -11.36861 -11.34799 -11.31256 Alpha occ. eigenvalues -- -11.27303 -11.24852 -11.24717 -11.23939 -11.22846 Alpha occ. eigenvalues -- -11.22100 -11.21845 -11.21238 -1.44484 -1.41552 Alpha occ. eigenvalues -- -1.40452 -1.30490 -1.24363 -1.22503 -1.14345 Alpha occ. eigenvalues -- -1.09149 -1.03865 -1.00230 -0.98689 -0.92513 Alpha occ. eigenvalues -- -0.91664 -0.86452 -0.82681 -0.81206 -0.77583 Alpha occ. eigenvalues -- -0.74494 -0.72153 -0.69479 -0.69364 -0.68327 Alpha occ. eigenvalues -- -0.67765 -0.66337 -0.65421 -0.64119 -0.63181 Alpha occ. eigenvalues -- -0.61020 -0.59572 -0.59238 -0.58634 -0.57526 Alpha occ. eigenvalues -- -0.57066 -0.55618 -0.53750 -0.53277 -0.50878 Alpha occ. eigenvalues -- -0.50591 -0.49075 -0.47608 -0.46547 -0.44657 Alpha occ. eigenvalues -- -0.43214 -0.42428 -0.36692 -0.31491 -0.28641 Alpha virt. eigenvalues -- 0.10858 0.14970 0.16509 0.19446 0.19909 Alpha virt. eigenvalues -- 0.22799 0.25252 0.25945 0.26256 0.27441 Alpha virt. eigenvalues -- 0.28095 0.29325 0.30452 0.31175 0.32272 Alpha virt. eigenvalues -- 0.33203 0.34022 0.35513 0.36313 0.38029 Alpha virt. eigenvalues -- 0.39254 0.40432 0.42160 0.43919 0.46172 Alpha virt. eigenvalues -- 0.47189 0.48017 0.49759 0.51092 0.52004 Alpha virt. eigenvalues -- 0.53587 0.56100 0.57047 0.58654 0.61143 Alpha virt. eigenvalues -- 0.64761 0.68473 0.69423 0.70594 0.73049 Alpha virt. eigenvalues -- 0.73221 0.75120 0.75482 0.76796 0.77317 Alpha virt. eigenvalues -- 0.78049 0.80553 0.81726 0.82345 0.83709 Alpha virt. eigenvalues -- 0.84117 0.84502 0.85062 0.85635 0.86437 Alpha virt. eigenvalues -- 0.87274 0.88370 0.90348 0.91744 0.93069 Alpha virt. eigenvalues -- 0.94221 0.96209 0.97037 0.97857 0.99188 Alpha virt. eigenvalues -- 1.00862 1.01617 1.02404 1.03416 1.05122 Alpha virt. eigenvalues -- 1.06388 1.08183 1.09221 1.10173 1.11058 Alpha virt. eigenvalues -- 1.11607 1.12446 1.12954 1.14429 1.14905 Alpha virt. eigenvalues -- 1.15872 1.16794 1.17752 1.18646 1.19479 Alpha virt. eigenvalues -- 1.20021 1.20935 1.21541 1.22661 1.23899 Alpha virt. eigenvalues -- 1.24699 1.25488 1.26660 1.29141 1.29649 Alpha virt. eigenvalues -- 1.30911 1.31593 1.32580 1.35337 1.36271 Alpha virt. eigenvalues -- 1.36635 1.38244 1.40424 1.41111 1.43493 Alpha virt. eigenvalues -- 1.43659 1.47042 1.48501 1.49321 1.52897 Alpha virt. eigenvalues -- 1.53610 1.55662 1.58178 1.63167 1.63892 Alpha virt. eigenvalues -- 1.65879 1.65973 1.67430 1.69483 1.70376 Alpha virt. eigenvalues -- 1.71133 1.73946 1.75898 1.76961 1.77336 Alpha virt. eigenvalues -- 1.77978 1.79607 1.81864 1.87371 1.88891 Alpha virt. eigenvalues -- 1.92627 1.95698 1.99072 2.01413 2.03291 Alpha virt. eigenvalues -- 2.05996 2.06246 2.09181 2.09853 2.10551 Alpha virt. eigenvalues -- 2.11117 2.11506 2.12568 2.14334 2.15552 Alpha virt. eigenvalues -- 2.17914 2.18002 2.18792 2.23254 2.23746 Alpha virt. eigenvalues -- 2.24468 2.25452 2.27635 2.29001 2.30502 Alpha virt. eigenvalues -- 2.31779 2.32840 2.37486 2.37774 2.40525 Alpha virt. eigenvalues -- 2.42569 2.43921 2.44423 2.47910 2.49328 Alpha virt. eigenvalues -- 2.50298 2.51175 2.53122 2.54111 2.54394 Alpha virt. eigenvalues -- 2.54856 2.57466 2.61347 2.63131 2.63722 Alpha virt. eigenvalues -- 2.64738 2.67826 2.68877 2.70546 2.72077 Alpha virt. eigenvalues -- 2.78156 2.79772 2.81616 2.83259 2.83806 Alpha virt. eigenvalues -- 2.85350 2.87256 2.92569 2.95671 2.97135 Alpha virt. eigenvalues -- 2.97673 2.98456 3.02314 3.02877 3.05139 Alpha virt. eigenvalues -- 3.05551 3.08651 3.12044 3.15680 3.16263 Alpha virt. eigenvalues -- 3.18424 3.23646 3.24762 3.25089 3.31706 Alpha virt. eigenvalues -- 3.34064 3.39003 3.40839 3.45025 3.53762 Alpha virt. eigenvalues -- 3.70958 3.80247 3.90067 4.22380 4.27716 Alpha virt. eigenvalues -- 4.43037 4.45071 4.49481 4.54244 4.56744 Alpha virt. eigenvalues -- 4.58119 4.60492 4.66928 4.72675 4.79209 Alpha virt. eigenvalues -- 4.81737 4.90905 4.92759 5.08150 5.14452 Alpha virt. eigenvalues -- 5.24526 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.566338 0.375420 0.224386 0.000001 -0.000113 0.002088 2 C 0.375420 5.180929 -0.061466 -0.000000 0.000028 -0.000186 3 O 0.224386 -0.061466 8.405363 0.000000 0.000017 -0.000038 4 O 0.000001 -0.000000 0.000000 8.107159 0.646827 -0.097531 5 C -0.000113 0.000028 0.000017 0.646827 4.001929 0.231322 6 N 0.002088 -0.000186 -0.000038 -0.097531 0.231322 7.520173 7 C -0.025729 -0.000114 0.001493 0.001012 -0.014106 0.303441 8 O 0.001226 -0.001239 0.000157 -0.000021 0.000614 -0.087921 9 N 0.210009 -0.076479 -0.059929 -0.000044 -0.004649 -0.119680 10 C -0.022599 -0.002456 -0.005522 0.003719 -0.048999 -0.002017 11 C 0.000407 -0.000178 0.000167 -0.087293 0.375908 -0.113880 12 H 0.429670 -0.053295 -0.032050 0.000000 -0.000022 0.000344 13 H -0.028893 0.377434 0.003180 0.000000 -0.000002 -0.000024 14 H -0.036582 0.384604 0.000443 0.000000 -0.000000 0.000002 15 H -0.000049 0.000003 0.000000 0.005343 -0.008834 0.301610 16 H -0.002472 -0.000509 0.007475 -0.000035 0.001964 -0.000408 17 C -0.000055 0.000001 -0.000012 -0.001820 -0.024887 0.003084 18 H -0.028909 0.381548 0.000680 -0.000000 0.000004 -0.000012 19 H -0.023285 -0.000309 0.266966 0.000000 -0.000001 0.000003 20 C -0.000013 -0.000000 -0.000021 -0.000137 0.002478 -0.000076 21 C -0.000000 -0.000000 -0.000000 -0.000005 -0.000037 -0.000000 22 C 0.000000 0.000000 0.000000 0.000005 0.000002 0.000000 23 C -0.000000 0.000000 -0.000000 0.000022 0.000152 -0.000000 24 C 0.000001 -0.000000 0.000000 -0.001549 -0.005000 0.000064 25 H 0.000003 0.000000 0.000047 -0.000003 0.000039 -0.000006 26 H -0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 27 H 0.000000 -0.000000 -0.000000 -0.000003 -0.000006 -0.000000 28 H 0.000000 -0.000000 -0.000000 0.004553 0.001882 -0.000044 29 N 0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000000 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 7 8 9 10 11 12 1 C -0.025729 0.001226 0.210009 -0.022599 0.000407 0.429670 2 C -0.000114 -0.001239 -0.076479 -0.002456 -0.000178 -0.053295 3 O 0.001493 0.000157 -0.059929 -0.005522 0.000167 -0.032050 4 O 0.001012 -0.000021 -0.000044 0.003719 -0.087293 0.000000 5 C -0.014106 0.000614 -0.004649 -0.048999 0.375908 -0.000022 6 N 0.303441 -0.087921 -0.119680 -0.002017 -0.113880 0.000344 7 C 3.767561 0.651915 0.286224 -0.036334 -0.000006 -0.004222 8 O 0.651915 8.146370 -0.100844 0.001078 0.000074 0.008104 9 N 0.286224 -0.100844 7.532522 0.236677 -0.036750 -0.047735 10 C -0.036334 0.001078 0.236677 4.775926 0.583558 0.003898 11 C -0.000006 0.000074 -0.036750 0.583558 5.291389 0.000066 12 H -0.004222 0.008104 -0.047735 0.003898 0.000066 0.468747 13 H 0.001202 0.002107 -0.002011 0.000207 0.000008 0.000095 14 H 0.000035 -0.000010 0.004979 -0.000096 0.000000 -0.001503 15 H -0.011976 0.003551 0.003856 -0.000898 0.005553 -0.000003 16 H 0.001349 -0.000070 -0.034690 0.379867 -0.025581 0.000306 17 C 0.000021 -0.000000 0.002541 -0.044668 0.343199 -0.000000 18 H 0.000005 -0.000013 -0.004264 0.002192 0.000143 0.003631 19 H 0.000004 0.000009 0.005862 0.000039 0.000006 -0.002507 20 C 0.000006 0.000000 0.000165 -0.005489 -0.044113 0.000000 21 C 0.000000 0.000000 -0.000002 0.000299 0.003626 0.000000 22 C -0.000000 -0.000000 -0.000000 0.000006 0.000542 0.000000 23 C 0.000000 0.000000 0.000000 -0.000110 0.003811 0.000000 24 C -0.000008 -0.000000 -0.000058 0.002937 -0.040653 -0.000000 25 H -0.000004 -0.000000 -0.000095 0.002365 -0.001466 0.000000 26 H -0.000000 -0.000000 0.000000 -0.000000 0.000004 0.000000 27 H -0.000000 -0.000000 -0.000000 0.000001 -0.000119 -0.000000 28 H -0.000003 0.000000 0.000001 -0.000049 -0.004672 -0.000000 29 N -0.000000 -0.000000 -0.000000 -0.000009 -0.000128 -0.000000 30 H 0.000000 0.000000 -0.000000 -0.000003 0.000008 0.000000 31 H -0.000000 0.000000 -0.000000 -0.000000 0.000003 0.000000 13 14 15 16 17 18 1 C -0.028893 -0.036582 -0.000049 -0.002472 -0.000055 -0.028909 2 C 0.377434 0.384604 0.000003 -0.000509 0.000001 0.381548 3 O 0.003180 0.000443 0.000000 0.007475 -0.000012 0.000680 4 O 0.000000 0.000000 0.005343 -0.000035 -0.001820 -0.000000 5 C -0.000002 -0.000000 -0.008834 0.001964 -0.024887 0.000004 6 N -0.000024 0.000002 0.301610 -0.000408 0.003084 -0.000012 7 C 0.001202 0.000035 -0.011976 0.001349 0.000021 0.000005 8 O 0.002107 -0.000010 0.003551 -0.000070 -0.000000 -0.000013 9 N -0.002011 0.004979 0.003856 -0.034690 0.002541 -0.004264 10 C 0.000207 -0.000096 -0.000898 0.379867 -0.044668 0.002192 11 C 0.000008 0.000000 0.005553 -0.025581 0.343199 0.000143 12 H 0.000095 -0.001503 -0.000003 0.000306 -0.000000 0.003631 13 H 0.491995 -0.022002 -0.000000 -0.000000 -0.000000 -0.021756 14 H -0.022002 0.531116 -0.000000 -0.000011 -0.000000 -0.025642 15 H -0.000000 -0.000000 0.277790 0.000013 -0.000027 0.000000 16 H -0.000000 -0.000011 0.000013 0.391986 0.000251 0.000687 17 C -0.000000 -0.000000 -0.000027 0.000251 4.676873 -0.000008 18 H -0.021756 -0.025642 0.000000 0.000687 -0.000008 0.514255 19 H 0.000015 0.001527 -0.000000 -0.000154 0.000000 -0.000212 20 C 0.000000 0.000000 0.000002 0.004693 0.565321 0.000000 21 C 0.000000 0.000000 -0.000000 0.000040 -0.035459 0.000000 22 C -0.000000 -0.000000 -0.000000 -0.000001 -0.030460 0.000000 23 C 0.000000 -0.000000 -0.000000 -0.000023 -0.035378 0.000000 24 C -0.000000 0.000000 -0.000002 0.000036 0.562139 -0.000000 25 H -0.000000 0.000000 0.000000 0.000868 -0.028907 -0.000000 26 H -0.000000 -0.000000 -0.000000 -0.000000 0.000203 0.000000 27 H 0.000000 0.000000 0.000000 0.000000 0.001995 -0.000000 28 H 0.000000 0.000000 0.000004 0.000004 -0.027128 -0.000000 29 N 0.000000 -0.000000 0.000000 -0.000009 0.001614 -0.000000 30 H 0.000000 0.000000 0.000000 0.000001 -0.000017 -0.000000 31 H 0.000000 -0.000000 -0.000000 -0.000000 -0.000059 0.000000 19 20 21 22 23 24 1 C -0.023285 -0.000013 -0.000000 0.000000 -0.000000 0.000001 2 C -0.000309 -0.000000 -0.000000 0.000000 0.000000 -0.000000 3 O 0.266966 -0.000021 -0.000000 0.000000 -0.000000 0.000000 4 O 0.000000 -0.000137 -0.000005 0.000005 0.000022 -0.001549 5 C -0.000001 0.002478 -0.000037 0.000002 0.000152 -0.005000 6 N 0.000003 -0.000076 -0.000000 0.000000 -0.000000 0.000064 7 C 0.000004 0.000006 0.000000 -0.000000 0.000000 -0.000008 8 O 0.000009 0.000000 0.000000 -0.000000 0.000000 -0.000000 9 N 0.005862 0.000165 -0.000002 -0.000000 0.000000 -0.000058 10 C 0.000039 -0.005489 0.000299 0.000006 -0.000110 0.002937 11 C 0.000006 -0.044113 0.003626 0.000542 0.003811 -0.040653 12 H -0.002507 0.000000 0.000000 0.000000 0.000000 -0.000000 13 H 0.000015 0.000000 0.000000 -0.000000 0.000000 -0.000000 14 H 0.001527 0.000000 0.000000 -0.000000 -0.000000 0.000000 15 H -0.000000 0.000002 -0.000000 -0.000000 -0.000000 -0.000002 16 H -0.000154 0.004693 0.000040 -0.000001 -0.000023 0.000036 17 C 0.000000 0.565321 -0.035459 -0.030460 -0.035378 0.562139 18 H -0.000212 0.000000 0.000000 0.000000 0.000000 -0.000000 19 H 0.294801 0.000000 -0.000000 -0.000000 0.000000 -0.000000 20 C 0.000000 5.030110 0.554553 -0.049501 -0.041152 -0.049143 21 C -0.000000 0.554553 4.489004 0.576009 -0.031938 -0.031673 22 C -0.000000 -0.049501 0.576009 4.975208 0.549795 -0.054183 23 C 0.000000 -0.041152 -0.031938 0.549795 4.864594 0.545737 24 C -0.000000 -0.049143 -0.031673 -0.054183 0.545737 4.937928 25 H -0.000001 0.372928 -0.032223 0.002910 0.000078 0.002935 26 H -0.000000 0.003135 -0.036103 0.378912 -0.025849 0.002452 27 H 0.000000 0.000500 0.001760 -0.030536 0.381595 -0.027930 28 H -0.000000 0.003276 0.000235 0.002479 -0.028823 0.378645 29 N 0.000000 -0.061068 0.299484 -0.065730 0.002484 0.000578 30 H 0.000000 -0.005610 -0.028233 0.004098 -0.000102 -0.000000 31 H 0.000000 0.003984 -0.029743 -0.004929 0.000072 -0.000005 25 26 27 28 29 30 1 C 0.000003 -0.000000 0.000000 0.000000 0.000000 -0.000000 2 C 0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000000 3 O 0.000047 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 4 O -0.000003 0.000000 -0.000003 0.004553 0.000000 -0.000000 5 C 0.000039 0.000000 -0.000006 0.001882 0.000000 0.000000 6 N -0.000006 0.000000 -0.000000 -0.000044 -0.000000 -0.000000 7 C -0.000004 -0.000000 -0.000000 -0.000003 -0.000000 0.000000 8 O -0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000000 9 N -0.000095 0.000000 -0.000000 0.000001 -0.000000 -0.000000 10 C 0.002365 -0.000000 0.000001 -0.000049 -0.000009 -0.000003 11 C -0.001466 0.000004 -0.000119 -0.004672 -0.000128 0.000008 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 H 0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000000 15 H 0.000000 -0.000000 0.000000 0.000004 0.000000 0.000000 16 H 0.000868 -0.000000 0.000000 0.000004 -0.000009 0.000001 17 C -0.028907 0.000203 0.001995 -0.027128 0.001614 -0.000017 18 H -0.000000 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 19 H -0.000001 -0.000000 0.000000 -0.000000 0.000000 0.000000 20 C 0.372928 0.003135 0.000500 0.003276 -0.061068 -0.005610 21 C -0.032223 -0.036103 0.001760 0.000235 0.299484 -0.028233 22 C 0.002910 0.378912 -0.030536 0.002479 -0.065730 0.004098 23 C 0.000078 -0.025849 0.381595 -0.028823 0.002484 -0.000102 24 C 0.002935 0.002452 -0.027930 0.378645 0.000578 -0.000000 25 H 0.479068 -0.000126 0.000012 -0.000112 -0.002325 0.003181 26 H -0.000126 0.485023 -0.001855 -0.000107 -0.002526 -0.000073 27 H 0.000012 -0.001855 0.473460 -0.001452 -0.000085 0.000002 28 H -0.000112 -0.000107 -0.001452 0.449856 0.000004 -0.000000 29 N -0.002325 -0.002526 -0.000085 0.000004 7.048368 0.333818 30 H 0.003181 -0.000073 0.000002 -0.000000 0.333818 0.358870 31 H -0.000074 0.003088 -0.000005 -0.000000 0.335192 -0.023974 31 1 C -0.000000 2 C -0.000000 3 O -0.000000 4 O 0.000000 5 C -0.000000 6 N 0.000000 7 C -0.000000 8 O 0.000000 9 N -0.000000 10 C -0.000000 11 C 0.000003 12 H 0.000000 13 H 0.000000 14 H -0.000000 15 H -0.000000 16 H -0.000000 17 C -0.000059 18 H 0.000000 19 H 0.000000 20 C 0.003984 21 C -0.029743 22 C -0.004929 23 C 0.000072 24 C -0.000005 25 H -0.000074 26 H 0.003088 27 H -0.000005 28 H -0.000000 29 N 0.335192 30 H -0.023974 31 H 0.356952 Mulliken charges: 1 1 C 0.359153 2 C -0.503737 3 O -0.751336 4 O -0.580201 5 C 0.843491 6 N -0.940309 7 C 1.078233 8 O -0.625090 9 N -0.795607 10 C 0.176480 11 C -0.253634 12 H 0.226476 13 H 0.198446 14 H 0.163141 15 H 0.424065 16 H 0.274425 17 C 0.071643 18 H 0.177669 19 H 0.457236 20 C -0.284831 21 C 0.300407 22 C -0.254625 23 C -0.184964 24 C -0.223248 25 H 0.200907 26 H 0.193822 27 H 0.202665 28 H 0.221452 29 N -0.889662 30 H 0.358034 31 H 0.359499 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.585629 2 C 0.035519 3 O -0.294100 4 O -0.580201 5 C 0.843491 6 N -0.516244 7 C 1.078233 8 O -0.625090 9 N -0.795607 10 C 0.450905 11 C -0.253634 17 C 0.071643 20 C -0.083924 21 C 0.300407 22 C -0.060803 23 C 0.017701 24 C -0.001796 29 N -0.172128 DipInt: DoE/N= T F RetVal/Mat= T F Init=T NMatP= 1 IDeriv=0 Min/MaxMlt= 0 4 Entering OneElI... OneElI was handed 2147257014 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= 1.83D+01 NSMCal= 4851 NSMKep= 3874 PrmmSu-InSpLW: IPartL= 0 NPrtUS= 1 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 0 NThAct= 1. PrSmSu: IncTry= 512 NBBP= 3874 NTPThr= 100 NPartT= 1 Incr= 38 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= 38. PRISM was handed 2146909582 working-precision words and 3874 shell-pairs IPart= 0 NShTot= 3874 NBatch= 56 AvBLen= 69.2 PrsmSu-ThDecC: IPartSL= 0 0 NPrtUSL= 1 1 IThBeg= 0 IThEnd= 0 CPU= -1 GPU= -1 NThAct= 1. PrSmSu: NxtVal= 39. Electronic moments (au): -130.00000000 -0.34319887 2.47422738 0.94344782 -3670.82026563 -1239.90795148 -309.00876285 -2.29243754 1.72626245 -1.84842989 -4528.28577404 164.99135512 -330.06061037 827.77389491 -3248.51244187 -574.99269109 -32.87672692 -264.27124061 447.65187234 1601.62691490 -179310.67147014 -25720.88823791 -2552.03381062 -10096.77627674 1762.14745794 1684.83048502 -324.36826956 1452.68985759 -351.28504696 -30107.76313874 -11608.17033785 -3288.30801386 2435.67208430 1942.96109136 1426.54813725 Electronic spatial extent (au): = 5219.7370 DipInt: DoE/N= F T RetVal/Mat= T F Init=T NMatP= 1 IDeriv=0 Min/MaxMlt= 0 4 Nuclear moments (au): 130.00000000 0.00000000 -0.00000000 0.00000000 3596.58904729 1168.19549062 229.45550149 -0.00000000 0.00000000 0.00000000 4608.92453094 -55.72420593 324.87498289 -871.87779899 3364.62700222 631.00864500 -1.98530148 256.32176612 -447.83165830 -1615.21611580 166811.20471840 21993.16912470 1430.43641825 9820.07655742 -1511.84772254 -1590.74104753 211.07761808 -1396.61788366 356.67043407 27932.37607748 9131.49259235 2447.87909735 -2490.67369176 -1899.80687496 -1482.75626493 Total moments (au): 0.00000000 -0.34319887 2.47422738 0.94344782 -74.23121834 -71.71246086 -79.55326137 -2.29243754 1.72626245 -1.84842989 80.63875691 109.26714919 -5.18562748 -44.10390408 116.11456036 56.01595391 -34.86202840 -7.94947449 -0.17978595 -13.58920089 -12499.46675174 -3727.71911321 -1121.59739237 -276.69971931 250.29973540 94.08943749 -113.29065148 56.07197394 5.38538711 -2175.38706125 -2476.67774550 -840.42891651 -55.00160746 43.15421640 -56.20812768 Traceless Quadrup. (au): 0.93442852 3.45318600 -4.38761451 -2.29243754 1.72626245 -1.84842989 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.8723 Y= 6.2889 Z= 2.3980 Tot= 6.7868 Quadrupole moment (field-independent basis, Debye-Ang): XX= -99.8435 YY= -96.4557 ZZ= -107.0019 XY= -3.0834 XZ= 2.3219 YZ= -2.4862 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.2568 YY= 4.6447 ZZ= -5.9015 XY= -3.0834 XZ= 2.3219 YZ= -2.4862 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 57.3956 YYY= 77.7721 ZZZ= -3.6909 XYY= -31.3915 XXY= 82.6459 XXZ= 39.8700 XZZ= -24.8134 YZZ= -5.6581 YYZ= -0.1280 XYZ= -9.6723 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4707.8985 YYYY= -1404.0378 ZZZZ= -422.4474 XXXY= -104.2184 XXXZ= 94.2749 YYYX= 35.4386 YYYZ= -42.6707 ZZZX= 21.1194 ZZZY= 2.0284 XXYY= -819.3551 XXZZ= -932.8356 YYZZ= -316.5458 XXYZ= -20.7162 YYXZ= 16.2539 ZZXY= -21.1707 N-N= 1.297079622057D+03 E-N=-4.584961860272D+03 KE= 8.487052840219D+02 Entering OneElI... OneElI was handed 2147299868 working-precision words. Calculate electrostatic properties NBasis = 296 MinDer = 0 MaxDer = 0 NGrid = 31 NMatD = 1 Requested accuracy = 0.1000D-12 PrtBox: NBox= 1 Levels= 1 BoxLen= 29.89 SMaxX= 17.70 Shift= 7.598790 5.534470 2.264277 Box 1 Number 0 centers from 1 to 98: ShPair: Thresh= 1.00D-13 NBox= 1 BxSize= 2.99D+01 RnKept= 1.69D+01 NSMCal= 4851 NSMKep= 3442 PrmmSu-InSpLW: IPartL= 0 NPrtUS= 12 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 11 NThAct= 12. PrSmSu: IncTry= 512 NBBP= 106702 NTPThr= 100 NPartT= 12 Incr= 88 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= 88. PRISM was handed 178818267 working-precision words and 3442 shell-pairs PRISM was handed 178818267 working-precision words and 3442 shell-pairs PRISM was handed 178818267 working-precision words and 3442 shell-pairs PRISM was handed 178818267 working-precision words and 3442 shell-pairs PRISM was handed 178818267 working-precision words and 3442 shell-pairs PRISM was handed 178818267 working-precision words and 3442 shell-pairs PRISM was handed 178818267 working-precision words and 3442 shell-pairs PRISM was handed 178818267 working-precision words and 3442 shell-pairs PRISM was handed 178818267 working-precision words and 3442 shell-pairs PRISM was handed 178818267 working-precision words and 3442 shell-pairs PRISM was handed 178818267 working-precision words and 3442 shell-pairs PRISM was handed 178818267 working-precision words and 3442 shell-pairs IPart= 0 NShTot= 9579 NBatch= 309 AvBLen= 31.0 PrsmSu-ThDecC: IPartSL= 0 0 NPrtUSL= 12 1 IThBeg= 0 IThEnd= 11 CPU= -1 GPU= -1 NThAct= 12. IPart= 7 NShTot= 8649 NBatch= 279 AvBLen= 31.0 PrsmSu-ThDecC: IPartSL= 7 0 NPrtUSL= 12 1 IThBeg= 0 IThEnd= 11 CPU= -1 GPU= -1 NThAct= 11. IPart= 6 NShTot= 8773 NBatch= 283 AvBLen= 31.0 PrsmSu-ThDecC: IPartSL= 6 0 NPrtUSL= 12 1 IThBeg= 0 IThEnd= 11 CPU= -1 GPU= -1 NThAct= 10. IPart= 5 NShTot= 8897 NBatch= 287 AvBLen= 31.0 PrsmSu-ThDecC: IPartSL= 5 0 NPrtUSL= 12 1 IThBeg= 0 IThEnd= 11 CPU= -1 GPU= -1 NThAct= 9. IPart= 11 NShTot= 8308 NBatch= 268 AvBLen= 31.0 PrsmSu-ThDecC: IPartSL= 11 0 NPrtUSL= 12 1 IThBeg= 0 IThEnd= 11 CPU= -1 GPU= -1 NThAct= 8. IPart= 10 NShTot= 8432 NBatch= 272 AvBLen= 31.0 IPart= 9 NShTot= 8587 NBatch= 277 AvBLen= 31.0 PrsmSu-ThDecC: IPartSL= 10 0 NPrtUSL= 12 1 IThBeg= 0 IThEnd= 11 CPU= -1 GPU= -1 NThAct= 7. PrsmSu-ThDecC: IPartSL= 9 0 NPrtUSL= 12 1 IThBeg= 0 IThEnd= 11 CPU= -1 GPU= -1 NThAct= 6. IPart= 8 NShTot= 8649 NBatch= 279 AvBLen= 31.0 PrsmSu-ThDecC: IPartSL= 8 0 NPrtUSL= 12 1 IThBeg= 0 IThEnd= 11 CPU= -1 GPU= -1 NThAct= 5. IPart= 3 NShTot= 9145 NBatch= 295 AvBLen= 31.0 PrsmSu-ThDecC: IPartSL= 3 0 NPrtUSL= 12 1 IThBeg= 0 IThEnd= 11 CPU= -1 GPU= -1 NThAct= 4. IPart= 4 NShTot= 8959 NBatch= 289 AvBLen= 31.0 PrsmSu-ThDecC: IPartSL= 4 0 NPrtUSL= 12 1 IThBeg= 0 IThEnd= 11 CPU= -1 GPU= -1 NThAct= 3. IPart= 2 NShTot= 9331 NBatch= 301 AvBLen= 31.0 PrsmSu-ThDecC: IPartSL= 2 0 NPrtUSL= 12 1 IThBeg= 0 IThEnd= 11 CPU= -1 GPU= -1 NThAct= 2. IPart= 1 NShTot= 9393 NBatch= 303 AvBLen= 31.0 PrsmSu-ThDecC: IPartSL= 1 0 NPrtUSL= 12 1 IThBeg= 0 IThEnd= 11 CPU= -1 GPU= -1 NThAct= 1. PrSmSu: NxtVal= 1057. -------------------------------------------------------- Center ---- EFG at Nuclei ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.055207 -0.314689 0.259482 2 Atom 0.020386 0.014216 -0.034603 3 Atom 0.160130 -1.614887 1.454758 4 Atom 0.963428 -0.198040 -0.765388 5 Atom 0.069424 0.400315 -0.469739 6 Atom -0.404704 -0.389816 0.794520 7 Atom 0.336568 0.084371 -0.420940 8 Atom -0.955857 1.361537 -0.405681 9 Atom -0.480401 -0.401718 0.882119 10 Atom 0.001559 0.360530 -0.362088 11 Atom 0.066703 0.019318 -0.086021 12 Atom -0.158630 0.129018 0.029612 13 Atom 0.055324 -0.143414 0.088090 14 Atom -0.010958 -0.134148 0.145107 15 Atom 0.081200 -0.302302 0.221103 16 Atom 0.101656 -0.252821 0.151165 17 Atom 0.058901 0.070654 -0.129555 18 Atom -0.165629 0.147475 0.018154 19 Atom -0.012460 -0.267612 0.280073 20 Atom 0.080282 0.004317 -0.084599 21 Atom 0.249248 -0.060790 -0.188458 22 Atom 0.051147 0.034726 -0.085874 23 Atom 0.186316 0.003787 -0.190103 24 Atom 0.129308 0.011002 -0.140310 25 Atom 0.008612 -0.008295 -0.000318 26 Atom -0.306998 0.142352 0.164646 27 Atom 0.004135 -0.019122 0.014987 28 Atom 0.068500 -0.147041 0.078541 29 Atom -0.373207 -0.361331 0.734537 30 Atom -0.060033 -0.168879 0.228913 31 Atom -0.236799 0.117464 0.119335 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.061259 0.168370 0.139992 2 Atom 0.022339 0.001347 -0.018954 3 Atom 0.190200 0.663911 0.770174 4 Atom 1.077926 0.374855 0.224141 5 Atom -0.027800 0.055515 0.151003 6 Atom 0.074192 -0.107421 -0.216839 7 Atom 0.020314 0.061218 0.090655 8 Atom -0.364623 -0.095196 0.318074 9 Atom 0.010654 -0.126683 -0.288740 10 Atom -0.095505 0.014342 0.138319 11 Atom -0.038822 -0.004139 0.016126 12 Atom -0.061991 -0.197664 -0.044056 13 Atom -0.177323 0.085457 0.136907 14 Atom 0.227194 0.025205 -0.028166 15 Atom -0.215465 -0.052794 -0.115490 16 Atom -0.138096 -0.029038 -0.098059 17 Atom 0.010067 0.065228 -0.266846 18 Atom -0.065770 -0.205342 -0.046682 19 Atom 0.358965 0.044697 -0.018086 20 Atom 0.065782 0.029678 -0.117083 21 Atom -0.026910 0.188724 -0.193255 22 Atom 0.046274 0.031183 -0.154173 23 Atom 0.094143 0.082316 -0.244186 24 Atom 0.048708 0.062668 -0.161185 25 Atom 0.147126 -0.158742 0.184232 26 Atom -0.085277 -0.060869 0.005211 27 Atom 0.162212 -0.154698 0.174428 28 Atom -0.159805 0.083864 0.185547 29 Atom -0.197643 -0.371462 0.536371 30 Atom 0.290004 -0.089487 0.112964 31 Atom -0.188536 -0.254001 -0.069070 -------------------------------------------------------- --------------------------------------------------------------------------------- Nuclear Quadrupole Coupling Constant in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.4765 2.289 0.817 0.763 -0.6632 0.7450 0.0711 6 N(14) Bbb -0.3677 1.766 0.630 0.589 0.7424 0.6429 0.1886 Bcc 0.8443 -4.055 -1.447 -1.353 -0.0948 -0.1778 0.9795 Baa -0.4988 2.396 0.855 0.799 0.9059 0.3902 0.1647 9 N(14) Bbb -0.4563 2.191 0.782 0.731 -0.4144 0.8969 0.1543 Bcc 0.9551 -4.587 -1.637 -1.530 -0.0875 -0.2080 0.9742 Baa -0.5967 2.866 1.023 0.956 0.3589 0.8962 -0.2609 29 N(14) Bbb -0.4778 2.295 0.819 0.765 0.8910 -0.2457 0.3817 Bcc 1.0745 -5.160 -1.841 -1.721 -0.2780 0.3695 0.8867 --------------------------------------------------------------------------------- No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Tue May 7 15:30:18 2024, MaxMem= 2147483648 cpu: 1.3 elap: 0.2 FitSet: NAtFit= 31 NAtPot= 31 NAtFrz= 0 MDM= 35 TotChg= 0.00000 Merz-Kollman atomic radii used. Atom Element Radius 1 6 1.50 2 6 1.50 3 8 1.40 4 8 1.40 5 6 1.50 6 7 1.50 7 6 1.50 8 8 1.40 9 7 1.50 10 6 1.50 11 6 1.50 12 1 1.20 13 1 1.20 14 1 1.20 15 1 1.20 16 1 1.20 17 6 1.50 18 1 1.20 19 1 1.20 20 6 1.50 21 6 1.50 22 6 1.50 23 6 1.50 24 6 1.50 25 1 1.20 26 1 1.20 27 1 1.20 28 1 1.20 29 7 1.50 30 1 1.20 31 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 -3.005940 1.454366 0.080828 Atomic Center 2 is at -3.360518 1.683396 1.542016 Atomic Center 3 is at -2.322877 2.543701 -0.467023 Atomic Center 4 is at 0.200139 -2.928715 -0.421828 Atomic Center 5 is at -0.426102 -1.917493 -0.315730 Atomic Center 6 is at -1.806619 -1.945640 -0.464963 Atomic Center 7 is at -2.698688 -0.917125 -0.352415 Atomic Center 8 is at -3.881077 -1.076761 -0.465455 Atomic Center 9 is at -2.124031 0.300929 -0.086771 Atomic Center 10 is at -0.761790 0.426832 0.076543 Atomic Center 11 is at 0.111295 -0.579519 -0.028898 Atomic Center 12 is at -3.893872 1.233843 -0.488580 Atomic Center 13 is at -3.873490 0.817536 1.942571 Atomic Center 14 is at -4.021107 2.540435 1.638434 Atomic Center 15 is at -2.208121 -2.839113 -0.657889 Atomic Center 16 is at -0.437631 1.422698 0.292695 Atomic Center 17 is at 1.575174 -0.359998 0.126186 Atomic Center 18 is at -2.467353 1.872020 2.127784 Atomic Center 19 is at -2.870489 3.315379 -0.419433 Atomic Center 20 is at 2.174207 0.731829 -0.491003 Atomic Center 21 is at 3.529811 1.001390 -0.325126 Atomic Center 22 is at 4.291223 0.147073 0.463811 Atomic Center 23 is at 3.698066 -0.949180 1.064552 Atomic Center 24 is at 2.349984 -1.212876 0.907027 Atomic Center 25 is at 1.591126 1.366598 -1.135688 Atomic Center 26 is at 5.344041 0.331288 0.591108 Atomic Center 27 is at 4.298862 -1.606332 1.668043 Atomic Center 28 is at 1.907946 -2.071374 1.372459 Atomic Center 29 is at 4.122317 2.075761 -0.993762 Atomic Center 30 is at 3.500582 2.828149 -1.198204 Atomic Center 31 is at 4.958027 2.413561 -0.567135 ESP Fit Center 32 is at -4.752026 2.621063 0.080828 ESP Fit Center 33 is at -4.568715 2.795964 -0.328861 ESP Fit Center 34 is at -2.801095 1.099564 -1.978821 ESP Fit Center 35 is at -3.005940 1.454366 -2.019172 ESP Fit Center 36 is at -3.360518 1.683396 3.642016 ESP Fit Center 37 is at -3.565363 2.038197 3.601665 ESP Fit Center 38 is at -3.770208 1.683396 3.601665 ESP Fit Center 39 is at -3.565363 1.328594 3.601665 ESP Fit Center 40 is at -3.155673 1.328594 3.601665 ESP Fit Center 41 is at -3.360518 2.487031 3.482163 ESP Fit Center 42 is at -3.762336 2.379364 3.482163 ESP Fit Center 43 is at -4.056486 2.085213 3.482163 ESP Fit Center 44 is at -4.164153 1.683396 3.482163 ESP Fit Center 45 is at -2.958700 0.987427 3.482163 ESP Fit Center 46 is at -3.252869 2.845116 3.288102 ESP Fit Center 47 is at -3.679800 2.805555 3.288102 ESP Fit Center 48 is at -4.352464 2.297583 3.288102 ESP Fit Center 49 is at -4.507350 1.897776 3.288102 ESP Fit Center 50 is at -2.840476 0.639011 3.288102 ESP Fit Center 51 is at -3.149191 3.153205 3.026940 ESP Fit Center 52 is at -4.845442 1.683396 3.026940 ESP Fit Center 53 is at -5.106604 1.683396 2.708713 ESP Fit Center 54 is at -2.368628 0.246395 2.708713 ESP Fit Center 55 is at -2.841474 3.552824 2.345651 ESP Fit Center 56 is at -2.451737 -0.030748 2.345651 ESP Fit Center 57 is at -2.104493 0.204689 2.345651 ESP Fit Center 58 is at -2.645191 3.614836 1.951705 ESP Fit Center 59 is at -2.193820 3.429482 1.542016 ESP Fit Center 60 is at -2.556883 3.623543 1.542016 ESP Fit Center 61 is at -5.409600 1.475024 1.132326 ESP Fit Center 62 is at -5.325710 1.066813 1.132326 ESP Fit Center 63 is at -5.289292 1.893162 0.738380 ESP Fit Center 64 is at -5.289292 1.473629 0.738380 ESP Fit Center 65 is at -5.199104 1.063904 0.738380 ESP Fit Center 66 is at -5.055866 2.101261 0.375318 ESP Fit Center 67 is at -1.248614 2.959873 1.118650 ESP Fit Center 68 is at -1.471495 3.319838 1.118650 ESP Fit Center 69 is at -1.809360 3.574982 1.118650 ESP Fit Center 70 is at -2.216579 3.690846 1.118650 ESP Fit Center 71 is at -0.925314 2.954062 0.844473 ESP Fit Center 72 is at -1.097538 3.331179 0.844473 ESP Fit Center 73 is at -1.369031 3.644498 0.844473 ESP Fit Center 74 is at -1.717799 3.868638 0.844473 ESP Fit Center 75 is at -0.835426 3.361434 0.512977 ESP Fit Center 76 is at -1.085519 3.705658 0.512977 ESP Fit Center 77 is at -1.413360 3.976871 0.512977 ESP Fit Center 78 is at -0.643408 3.352491 0.138650 ESP Fit Center 79 is at -0.865488 3.705930 0.138650 ESP Fit Center 80 is at -1.160648 4.001090 0.138650 ESP Fit Center 81 is at -1.514087 4.223171 0.138650 ESP Fit Center 82 is at -0.553774 3.362175 -0.262148 ESP Fit Center 83 is at -0.771083 3.723345 -0.262148 ESP Fit Center 84 is at -1.060951 4.029355 -0.262148 ESP Fit Center 85 is at -1.409826 4.265898 -0.262148 ESP Fit Center 86 is at -0.419187 2.962735 -0.671899 ESP Fit Center 87 is at -0.553774 3.362175 -0.671899 ESP Fit Center 88 is at -0.771083 3.723345 -0.671899 ESP Fit Center 89 is at -1.060951 4.029355 -0.671899 ESP Fit Center 90 is at -1.409826 4.265898 -0.671899 ESP Fit Center 91 is at -0.458806 2.543701 -1.072697 ESP Fit Center 92 is at -0.505543 2.958496 -1.072697 ESP Fit Center 93 is at -0.643408 3.352491 -1.072697 ESP Fit Center 94 is at -0.865488 3.705930 -1.072697 ESP Fit Center 95 is at -1.160648 4.001090 -1.072697 ESP Fit Center 96 is at -1.514087 4.223171 -1.072697 ESP Fit Center 97 is at -0.625467 2.543701 -1.447023 ESP Fit Center 98 is at -0.678795 2.965830 -1.447023 ESP Fit Center 99 is at -0.835426 3.361434 -1.447023 ESP Fit Center 100 is at -1.085519 3.705658 -1.447023 ESP Fit Center 101 is at -1.413360 3.976871 -1.447023 ESP Fit Center 102 is at -1.798349 4.158034 -1.447023 ESP Fit Center 103 is at -0.678795 2.121572 -1.447023 ESP Fit Center 104 is at -0.866313 2.543701 -1.778519 ESP Fit Center 105 is at -0.925314 2.954062 -1.778519 ESP Fit Center 106 is at -1.097538 3.331179 -1.778519 ESP Fit Center 107 is at -1.369031 3.644498 -1.778519 ESP Fit Center 108 is at -1.717799 3.868638 -1.778519 ESP Fit Center 109 is at -2.115587 3.985439 -1.778519 ESP Fit Center 110 is at -3.779441 2.543701 -1.778519 ESP Fit Center 111 is at -1.369031 1.442903 -1.778519 ESP Fit Center 112 is at -1.097538 1.756223 -1.778519 ESP Fit Center 113 is at -0.925314 2.133339 -1.778519 ESP Fit Center 114 is at -1.170818 2.543701 -2.052697 ESP Fit Center 115 is at -1.248614 2.959873 -2.052697 ESP Fit Center 116 is at -1.471495 3.319838 -2.052697 ESP Fit Center 117 is at -1.809360 3.574982 -2.052697 ESP Fit Center 118 is at -2.216579 3.690846 -2.052697 ESP Fit Center 119 is at -2.638153 3.651781 -2.052697 ESP Fit Center 120 is at -3.302378 3.150182 -2.052697 ESP Fit Center 121 is at -3.455320 2.755391 -2.052697 ESP Fit Center 122 is at -3.455320 2.332011 -2.052697 ESP Fit Center 123 is at -3.302378 1.937220 -2.052697 ESP Fit Center 124 is at -3.017148 1.624338 -2.052697 ESP Fit Center 125 is at -2.638153 1.435621 -2.052697 ESP Fit Center 126 is at -2.216579 1.396556 -2.052697 ESP Fit Center 127 is at -1.809360 1.512420 -2.052697 ESP Fit Center 128 is at -1.471495 1.767564 -2.052697 ESP Fit Center 129 is at -1.248614 2.127529 -2.052697 ESP Fit Center 130 is at -1.525673 2.543701 -2.257572 ESP Fit Center 131 is at -1.632478 2.942303 -2.257572 ESP Fit Center 132 is at -1.924275 3.234100 -2.257572 ESP Fit Center 133 is at -2.322877 3.340905 -2.257572 ESP Fit Center 134 is at -2.721479 3.234100 -2.257572 ESP Fit Center 135 is at -3.013276 2.942303 -2.257572 ESP Fit Center 136 is at -3.120081 2.543701 -2.257572 ESP Fit Center 137 is at -3.013276 2.145099 -2.257572 ESP Fit Center 138 is at -2.721479 1.853302 -2.257572 ESP Fit Center 139 is at -2.322877 1.746497 -2.257572 ESP Fit Center 140 is at -1.924275 1.853302 -2.257572 ESP Fit Center 141 is at -1.632478 2.145099 -2.257572 ESP Fit Center 142 is at -1.915370 2.543701 -2.384193 ESP Fit Center 143 is at -2.119124 2.896612 -2.384193 ESP Fit Center 144 is at -2.526631 2.896612 -2.384193 ESP Fit Center 145 is at -2.730384 2.543701 -2.384193 ESP Fit Center 146 is at -2.526631 2.190790 -2.384193 ESP Fit Center 147 is at -2.119124 2.190790 -2.384193 ESP Fit Center 148 is at -2.322877 2.543701 -2.427023 ESP Fit Center 149 is at 0.200139 -2.928715 1.538172 ESP Fit Center 150 is at -0.003614 -3.281627 1.495341 ESP Fit Center 151 is at 0.403893 -3.281627 1.495341 ESP Fit Center 152 is at -0.490260 -3.327317 1.368721 ESP Fit Center 153 is at -0.198463 -3.619114 1.368721 ESP Fit Center 154 is at 0.200139 -3.725919 1.368721 ESP Fit Center 155 is at 0.598741 -3.619114 1.368721 ESP Fit Center 156 is at -0.779361 -3.535196 1.163845 ESP Fit Center 157 is at -0.494132 -3.848078 1.163845 ESP Fit Center 158 is at -0.115137 -4.036795 1.163845 ESP Fit Center 159 is at 0.306438 -4.075860 1.163845 ESP Fit Center 160 is at 0.713656 -3.959996 1.163845 ESP Fit Center 161 is at 1.051521 -3.704853 1.163845 ESP Fit Center 162 is at -1.025200 -3.716193 0.889668 ESP Fit Center 163 is at -0.753707 -4.029513 0.889668 ESP Fit Center 164 is at -0.404939 -4.253652 0.889668 ESP Fit Center 165 is at -0.007152 -4.370454 0.889668 ESP Fit Center 166 is at 0.407430 -4.370454 0.889668 ESP Fit Center 167 is at 0.805218 -4.253652 0.889668 ESP Fit Center 168 is at 1.153986 -4.029513 0.889668 ESP Fit Center 169 is at 1.425479 -3.716193 0.889668 ESP Fit Center 170 is at -1.173094 -3.926428 0.558172 ESP Fit Center 171 is at -0.881831 -4.236592 0.558172 ESP Fit Center 172 is at -0.522583 -4.464578 0.558172 ESP Fit Center 173 is at -0.117924 -4.596059 0.558172 ESP Fit Center 174 is at 0.306720 -4.622776 0.558172 ESP Fit Center 175 is at 0.724668 -4.543048 0.558172 ESP Fit Center 176 is at 1.109657 -4.361886 0.558172 ESP Fit Center 177 is at 1.437498 -4.090672 0.558172 ESP Fit Center 178 is at 1.687591 -3.746449 0.558172 ESP Fit Center 179 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Center 1049 is at -2.351341 4.913154 -0.419433 ESP Fit Center 1050 is at -2.765001 4.992064 -0.419433 ESP Fit Center 1051 is at -3.185290 4.965622 -0.419433 ESP Fit Center 1052 is at -3.585798 4.835489 -0.419433 ESP Fit Center 1053 is at -3.941361 4.609842 -0.419433 ESP Fit Center 1054 is at -4.229638 4.302859 -0.419433 ESP Fit Center 1055 is at -4.432514 3.933829 -0.419433 ESP Fit Center 1056 is at -4.537242 3.525939 -0.419433 ESP Fit Center 1057 is at -4.537242 3.104819 -0.419433 ESP Fit Center 1058 is at -1.723028 4.462841 -0.854249 ESP Fit Center 1059 is at -2.059111 4.720727 -0.854249 ESP Fit Center 1060 is at -2.450489 4.882841 -0.854249 ESP Fit Center 1061 is at -2.870489 4.938135 -0.854249 ESP Fit Center 1062 is at -3.290489 4.882841 -0.854249 ESP Fit Center 1063 is at -3.681867 4.720727 -0.854249 ESP Fit Center 1064 is at -4.017950 4.462841 -0.854249 ESP Fit Center 1065 is at -4.275836 4.126757 -0.854249 ESP Fit Center 1066 is at -4.437950 3.735379 -0.854249 ESP Fit Center 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ESP Fit Center 1104 is at 2.384675 2.465184 0.675695 ESP Fit Center 1105 is at 1.963740 2.465184 0.675695 ESP Fit Center 1106 is at 1.555036 2.364448 0.675695 ESP Fit Center 1107 is at 1.182317 2.168830 0.675695 ESP Fit Center 1108 is at 2.279245 2.669131 0.312632 ESP Fit Center 1109 is at 1.860326 2.646418 0.312632 ESP Fit Center 1110 is at 1.456085 2.534181 0.312632 ESP Fit Center 1111 is at 1.085422 2.337668 0.312632 ESP Fit Center 1112 is at 2.069888 2.788835 -0.081313 ESP Fit Center 1113 is at 1.657951 2.725728 -0.081313 ESP Fit Center 1114 is at 3.082988 -0.982314 -1.294638 ESP Fit Center 1115 is at 2.793378 -0.900790 -1.657700 ESP Fit Center 1116 is at 3.166097 -0.705172 -1.657700 ESP Fit Center 1117 is at 0.925009 -0.070981 -1.975927 ESP Fit Center 1118 is at 1.201789 -0.390402 -1.975927 ESP Fit Center 1119 is at 1.557347 -0.618905 -1.975927 ESP Fit Center 1120 is at 1.962880 -0.737981 -1.975927 ESP Fit Center 1121 is at 2.385534 -0.737981 -1.975927 ESP Fit Center 1122 is at 2.791067 -0.618905 -1.975927 ESP Fit Center 1123 is at 3.146626 -0.390402 -1.975927 ESP Fit Center 1124 is at 1.182261 0.117642 -2.237089 ESP Fit Center 1125 is at 1.471115 -0.199216 -2.237089 ESP Fit Center 1126 is at 1.854925 -0.390330 -2.237089 ESP Fit Center 1127 is at 2.281856 -0.429891 -2.237089 ESP Fit Center 1128 is at 2.694249 -0.312556 -2.237089 ESP Fit Center 1129 is at 3.036407 -0.054170 -2.237089 ESP Fit Center 1130 is at 2.977842 0.731829 -2.431150 ESP Fit Center 1131 is at 2.870176 1.133647 -2.431150 ESP Fit Center 1132 is at 1.772390 0.035861 -2.431150 ESP Fit Center 1133 is at 2.174207 -0.071806 -2.431150 ESP Fit Center 1134 is at 2.576025 0.035861 -2.431150 ESP Fit Center 1135 is at 2.870176 0.330012 -2.431150 ESP Fit Center 1136 is at 2.583897 0.731829 -2.550652 ESP Fit Center 1137 is at 1.969362 0.377028 -2.550652 ESP Fit Center 1138 is at 2.379052 0.377028 -2.550652 ESP Fit Center 1139 is at 2.174207 0.731829 -2.591003 ESP Fit Center 1140 is at 3.529811 1.805025 1.615021 ESP Fit Center 1141 is at 3.127993 1.697359 1.615021 ESP Fit Center 1142 is at 2.833842 1.403208 1.615021 ESP Fit Center 1143 is at 2.726176 1.001390 1.615021 ESP Fit Center 1144 is at 4.049853 2.045775 1.420960 ESP Fit Center 1145 is at 3.637460 2.163111 1.420960 ESP Fit Center 1146 is at 3.210529 2.123550 1.420960 ESP Fit Center 1147 is at 2.826718 1.932435 1.420960 ESP Fit Center 1148 is at 2.537865 1.615577 1.420960 ESP Fit Center 1149 is at 4.502229 2.123621 1.159798 ESP Fit Center 1150 is at 4.146671 2.352125 1.159798 ESP Fit Center 1151 is at 3.741138 2.471200 1.159798 ESP Fit Center 1152 is at 3.318484 2.471200 1.159798 ESP Fit Center 1153 is at 2.912951 2.352125 1.159798 ESP Fit Center 1154 is at 2.557392 2.123621 1.159798 ESP Fit Center 1155 is at 3.319343 2.734745 0.841571 ESP Fit Center 1156 is at 2.910640 2.634009 0.841571 ESP Fit Center 1157 is at 2.537921 2.438391 0.841571 ESP Fit Center 1158 is at 2.811688 2.803742 0.478509 ESP Fit Center 1159 is at 2.441025 2.607229 0.478509 ESP Fit Center 1160 is at 3.319343 -0.731965 -1.491824 ESP Fit Center 1161 is at 3.740278 -0.731965 -1.491824 ESP Fit Center 1162 is at 4.148981 -0.631229 -1.491824 ESP Fit Center 1163 is at 5.075893 0.189943 -1.491824 ESP Fit Center 1164 is at 3.318484 -0.468420 -1.810050 ESP Fit Center 1165 is at 3.741138 -0.468420 -1.810050 ESP Fit Center 1166 is at 4.146671 -0.349344 -1.810050 ESP Fit Center 1167 is at 4.502229 -0.120841 -1.810050 ESP Fit Center 1168 is at 4.779009 0.198580 -1.810050 ESP Fit Center 1169 is at 3.637460 -0.160330 -2.071212 ESP Fit Center 1170 is at 4.049853 -0.042995 -2.071212 ESP Fit Center 1171 is at 4.392011 0.215391 -2.071212 ESP Fit Center 1172 is at 3.529811 0.197755 -2.265273 ESP Fit Center 1173 is at 3.931628 0.305422 -2.265273 ESP Fit Center 1174 is at 3.324966 0.646589 -2.384775 ESP Fit Center 1175 is at 4.496068 0.501875 2.523460 ESP Fit Center 1176 is at 5.094859 0.147073 2.403958 ESP Fit Center 1177 is at 4.987192 0.548891 2.403958 ESP Fit Center 1178 is at 4.693041 0.843042 2.403958 ESP Fit Center 1179 is at 4.291223 0.950708 2.403958 ESP Fit Center 1180 is at 3.889406 0.843042 2.403958 ESP Fit Center 1181 is at 5.153423 0.933072 2.209897 ESP Fit Center 1182 is at 4.811265 1.191458 2.209897 ESP Fit Center 1183 is at 4.398873 1.308794 2.209897 ESP Fit Center 1184 is at 3.971942 1.269233 2.209897 ESP Fit Center 1185 is at 3.588131 1.078118 2.209897 ESP Fit Center 1186 is at 5.379136 -0.274387 2.209897 ESP Fit Center 1187 is at 4.908083 1.497808 1.948735 ESP Fit Center 1188 is at 4.502550 1.616883 1.948735 ESP Fit Center 1189 is at 4.079897 1.616883 1.948735 ESP Fit Center 1190 is at 3.674364 1.497808 1.948735 ESP Fit Center 1191 is at 3.318805 1.269304 1.948735 ESP Fit Center 1192 is at 3.042026 0.949884 1.948735 ESP Fit Center 1193 is at 4.910394 1.779692 1.630509 ESP Fit Center 1194 is at 4.501691 1.880428 1.630509 ESP Fit Center 1195 is at 4.080756 1.880428 1.630509 ESP Fit Center 1196 is at 3.672053 1.779692 1.630509 ESP Fit Center 1197 is at 2.745141 0.958520 1.630509 ESP Fit Center 1198 is at 4.810268 2.016502 1.267446 ESP Fit Center 1199 is at 4.396261 2.084375 1.267446 ESP Fit Center 1200 is at 5.776148 -1.337851 0.463811 ESP Fit Center 1201 is at 5.710254 -1.345746 0.054121 ESP Fit Center 1202 is at 5.200005 -1.567070 -0.339824 ESP Fit Center 1203 is at 5.547248 -1.331633 -0.339824 ESP Fit Center 1204 is at 5.835761 -1.027054 -0.339824 ESP Fit Center 1205 is at 4.910394 -1.485546 -0.702886 ESP Fit Center 1206 is at 5.283113 -1.289928 -0.702886 ESP Fit Center 1207 is at 5.598188 -1.010796 -0.702886 ESP Fit Center 1208 is at 5.837306 -0.664374 -0.702886 ESP Fit Center 1209 is at 3.318805 -0.975158 -1.021113 ESP Fit Center 1210 is at 3.674364 -1.203662 -1.021113 ESP Fit Center 1211 is at 4.079897 -1.322737 -1.021113 ESP Fit Center 1212 is at 4.502550 -1.322737 -1.021113 ESP Fit Center 1213 is at 4.908083 -1.203662 -1.021113 ESP Fit Center 1214 is at 5.263642 -0.975158 -1.021113 ESP Fit Center 1215 is at 5.540421 -0.655738 -1.021113 ESP Fit Center 1216 is at 5.715998 -0.271278 -1.021113 ESP Fit Center 1217 is at 5.457921 0.147073 -1.282275 ESP Fit Center 1218 is at 3.971942 -0.975086 -1.282275 ESP Fit Center 1219 is at 4.398873 -1.014647 -1.282275 ESP Fit Center 1220 is at 4.811265 -0.897312 -1.282275 ESP Fit Center 1221 is at 5.153423 -0.638926 -1.282275 ESP Fit Center 1222 is at 5.379136 -0.274387 -1.282275 ESP Fit Center 1223 is at 5.094859 0.147073 -1.476336 ESP Fit Center 1224 is at 4.291223 -0.656562 -1.476336 ESP Fit Center 1225 is at 4.693041 -0.548895 -1.476336 ESP Fit Center 1226 is at 4.987192 -0.254745 -1.476336 ESP Fit Center 1227 is at 3.698066 -0.949180 3.164552 ESP Fit Center 1228 is at 3.902911 -0.594378 3.124202 ESP Fit Center 1229 is at 3.493221 -0.594378 3.124202 ESP Fit Center 1230 is at 3.288377 -0.949180 3.124202 ESP Fit Center 1231 is at 3.493221 -1.303982 3.124202 ESP Fit Center 1232 is at 4.394035 -0.547362 3.004700 ESP Fit Center 1233 is at 4.099884 -0.253211 3.004700 ESP Fit Center 1234 is at 3.698066 -0.145545 3.004700 ESP Fit Center 1235 is at 3.296249 -0.253211 3.004700 ESP Fit Center 1236 is at 3.002098 -0.547362 3.004700 ESP Fit Center 1237 is at 2.894431 -0.949180 3.004700 ESP Fit Center 1238 is at 3.002098 -1.350998 3.004700 ESP Fit Center 1239 is at 4.560266 -0.163181 2.810639 ESP Fit Center 1240 is at 4.218108 0.095205 2.810639 ESP Fit Center 1241 is at 3.805716 0.212541 2.810639 ESP Fit Center 1242 is at 3.378784 0.172980 2.810639 ESP Fit Center 1243 is at 2.994974 -0.018135 2.810639 ESP Fit Center 1244 is at 2.706120 -0.334993 2.810639 ESP Fit Center 1245 is at 2.994974 -1.880225 2.810639 ESP Fit Center 1246 is at 4.947264 -0.146369 2.549477 ESP Fit Center 1247 is at 4.670485 0.173051 2.549477 ESP Fit Center 1248 is at 4.314926 0.401555 2.549477 ESP Fit Center 1249 is at 3.909393 0.520630 2.549477 ESP Fit Center 1250 is at 3.486740 0.520630 2.549477 ESP Fit Center 1251 is at 3.081206 0.401555 2.549477 ESP Fit Center 1252 is at 2.725648 0.173051 2.549477 ESP Fit Center 1253 is at 3.078896 0.683439 2.231250 ESP Fit Center 1254 is at 2.706176 0.487821 2.231250 ESP Fit Center 1255 is at 2.609281 0.656658 1.868188 ESP Fit Center 1256 is at 3.593747 -3.006186 0.654863 ESP Fit Center 1257 is at 4.009954 -2.985078 0.654863 ESP Fit Center 1258 is at 3.803104 -2.886482 0.260917 ESP Fit Center 1259 is at 4.217111 -2.818609 0.260917 ESP Fit Center 1260 is at 4.606848 -2.663323 0.260917 ESP Fit Center 1261 is at 4.954091 -2.427886 0.260917 ESP Fit Center 1262 is at 5.242604 -2.123307 0.260917 ESP Fit Center 1263 is at 5.458896 -1.763827 0.260917 ESP Fit Center 1264 is at 3.487599 -2.682535 -0.102145 ESP Fit Center 1265 is at 3.908534 -2.682535 -0.102145 ESP Fit Center 1266 is at 4.317237 -2.581799 -0.102145 ESP Fit Center 1267 is at 4.689956 -2.386181 -0.102145 ESP Fit Center 1268 is at 5.005031 -2.107049 -0.102145 ESP Fit Center 1269 is at 5.244149 -1.760627 -0.102145 ESP Fit Center 1270 is at 3.486740 -2.418990 -0.420372 ESP Fit Center 1271 is at 3.909393 -2.418990 -0.420372 ESP Fit Center 1272 is at 4.314926 -2.299915 -0.420372 ESP Fit Center 1273 is at 4.670485 -2.071411 -0.420372 ESP Fit Center 1274 is at 4.947264 -1.751991 -0.420372 ESP Fit Center 1275 is at 3.805716 -2.110901 -0.681534 ESP Fit Center 1276 is at 4.218108 -1.993565 -0.681534 ESP Fit Center 1277 is at 4.560266 -1.735179 -0.681534 ESP Fit Center 1278 is at 3.698066 -1.752815 -0.875595 ESP Fit Center 1279 is at 4.099884 -1.645148 -0.875595 ESP Fit Center 1280 is at 3.493221 -1.303982 -0.995097 ESP Fit Center 1281 is at 2.349984 -1.212876 3.007027 ESP Fit Center 1282 is at 2.759673 -1.212876 2.966676 ESP Fit Center 1283 is at 2.554828 -0.858074 2.966676 ESP Fit Center 1284 is at 2.145139 -0.858074 2.966676 ESP Fit Center 1285 is at 1.940294 -1.212876 2.966676 ESP Fit Center 1286 is at 2.145139 -1.567678 2.966676 ESP Fit Center 1287 is at 2.554828 -1.567678 2.966676 ESP Fit Center 1288 is at 2.349984 -0.409241 2.847174 ESP Fit Center 1289 is at 1.948166 -0.516908 2.847174 ESP Fit Center 1290 is at 1.654015 -0.811058 2.847174 ESP Fit Center 1291 is at 1.546348 -1.212876 2.847174 ESP Fit Center 1292 is at 2.751801 -1.908845 2.847174 ESP Fit Center 1293 is at 2.457633 -0.051155 2.653113 ESP Fit Center 1294 is at 2.030702 -0.090716 2.653113 ESP Fit Center 1295 is at 1.646891 -0.281831 2.653113 ESP Fit Center 1296 is at 1.358037 -0.598689 2.653113 ESP Fit Center 1297 is at 1.203151 -0.998496 2.653113 ESP Fit Center 1298 is at 2.561310 0.256934 2.391951 ESP Fit Center 1299 is at 2.138657 0.256934 2.391951 ESP Fit Center 1300 is at 1.733124 0.137859 2.391951 ESP Fit Center 1301 is at 1.377565 -0.090645 2.391951 ESP Fit Center 1302 is at 1.100786 -0.410065 2.391951 ESP Fit Center 1303 is at 0.925209 -0.794525 2.391951 ESP Fit Center 1304 is at 0.865059 -1.212876 2.391951 ESP Fit Center 1305 is at 2.560451 0.520479 2.073724 ESP Fit Center 1306 is at 2.139516 0.520479 2.073724 ESP Fit Center 1307 is at 1.730813 0.419743 2.073724 ESP Fit Center 1308 is at 0.654635 -0.795010 2.073724 ESP Fit Center 1309 is at 0.603897 -1.212876 2.073724 ESP Fit Center 1310 is at 2.455021 0.724426 1.710662 ESP Fit Center 1311 is at 3.153619 -3.153023 0.907027 ESP Fit Center 1312 is at 3.065311 -3.144316 0.497337 ESP Fit Center 1313 is at 3.439464 -2.960785 0.497337 ESP Fit Center 1314 is at 2.455021 -3.150178 0.103391 ESP Fit Center 1315 is at 2.869028 -3.082305 0.103391 ESP Fit Center 1316 is at 3.258765 -2.927019 0.103391 ESP Fit Center 1317 is at 2.560451 -2.946231 -0.259671 ESP Fit Center 1318 is at 2.969154 -2.845495 -0.259671 ESP Fit Center 1319 is at 3.341874 -2.649877 -0.259671 ESP Fit Center 1320 is at 2.138657 -2.682686 -0.577898 ESP Fit Center 1321 is at 2.561310 -2.682686 -0.577898 ESP Fit Center 1322 is at 2.966843 -2.563611 -0.577898 ESP Fit Center 1323 is at 3.322402 -2.335107 -0.577898 ESP Fit Center 1324 is at 2.030702 -2.335036 -0.839060 ESP Fit Center 1325 is at 2.457633 -2.374597 -0.839060 ESP Fit Center 1326 is at 2.870025 -2.257261 -0.839060 ESP Fit Center 1327 is at 3.212183 -1.998875 -0.839060 ESP Fit Center 1328 is at 3.153619 -1.212876 -1.033120 ESP Fit Center 1329 is at 2.349984 -2.016511 -1.033120 ESP Fit Center 1330 is at 2.751801 -1.908845 -1.033120 ESP Fit Center 1331 is at 3.045952 -1.614694 -1.033120 ESP Fit Center 1332 is at 1.699852 2.817453 -0.295688 ESP Fit Center 1333 is at 1.267375 2.785043 -0.295688 ESP Fit Center 1334 is at 0.863665 2.626598 -0.295688 ESP Fit Center 1335 is at 1.591126 2.989354 -0.700872 ESP Fit Center 1336 is at 1.171126 2.934060 -0.700872 ESP Fit Center 1337 is at 0.779748 2.771946 -0.700872 ESP Fit Center 1338 is at 0.443665 2.514060 -0.700872 ESP Fit Center 1339 is at 1.696614 3.043283 -1.135688 ESP Fit Center 1340 is at 1.276325 3.016841 -1.135688 ESP Fit Center 1341 is at 0.875817 2.886708 -1.135688 ESP Fit Center 1342 is at 0.520254 2.661061 -1.135688 ESP Fit Center 1343 is at 0.231977 2.354078 -1.135688 ESP Fit Center 1344 is at 1.591126 2.989354 -1.570504 ESP Fit Center 1345 is at 1.171126 2.934060 -1.570504 ESP Fit Center 1346 is at 0.779748 2.771946 -1.570504 ESP Fit Center 1347 is at 0.443665 2.514060 -1.570504 ESP Fit Center 1348 is at 0.185778 2.177976 -1.570504 ESP Fit Center 1349 is at 0.023665 1.786598 -1.570504 ESP Fit Center 1350 is at 1.699852 2.817453 -1.975688 ESP Fit Center 1351 is at 1.267375 2.785043 -1.975688 ESP Fit Center 1352 is at 0.863665 2.626598 -1.975688 ESP Fit Center 1353 is at 0.524592 2.356197 -1.975688 ESP Fit Center 1354 is at 0.280286 1.997866 -1.975688 ESP Fit Center 1355 is at 0.152453 1.583443 -1.975688 ESP Fit Center 1356 is at 0.152453 1.149753 -1.975688 ESP Fit Center 1357 is at 0.280286 0.735331 -1.975688 ESP Fit Center 1358 is at 0.524592 0.377000 -1.975688 ESP Fit Center 1359 is at 2.120636 2.429998 -2.323628 ESP Fit Center 1360 is at 1.700735 2.549470 -2.323628 ESP Fit Center 1361 is at 1.266031 2.509189 -2.323628 ESP Fit Center 1362 is at 0.875232 2.314594 -2.323628 ESP Fit Center 1363 is at 0.581119 1.991968 -2.323628 ESP Fit Center 1364 is at 0.423413 1.584882 -2.323628 ESP Fit Center 1365 is at 0.423413 1.148315 -2.323628 ESP Fit Center 1366 is at 0.581119 0.741229 -2.323628 ESP Fit Center 1367 is at 0.875232 0.418602 -2.323628 ESP Fit Center 1368 is at 1.266031 0.224008 -2.323628 ESP Fit Center 1369 is at 2.431126 1.366598 -2.590611 ESP Fit Center 1370 is at 2.318587 1.786598 -2.590611 ESP Fit Center 1371 is at 2.011126 2.094060 -2.590611 ESP Fit Center 1372 is at 1.591126 2.206598 -2.590611 ESP Fit Center 1373 is at 1.171126 2.094060 -2.590611 ESP Fit Center 1374 is at 0.863665 1.786598 -2.590611 ESP Fit Center 1375 is at 0.751126 1.366598 -2.590611 ESP Fit Center 1376 is at 0.863665 0.946598 -2.590611 ESP Fit Center 1377 is at 1.171126 0.639137 -2.590611 ESP Fit Center 1378 is at 1.591126 0.526598 -2.590611 ESP Fit Center 1379 is at 2.011126 0.639137 -2.590611 ESP Fit Center 1380 is at 2.318587 0.946598 -2.590611 ESP Fit Center 1381 is at 2.025942 1.366598 -2.758444 ESP Fit Center 1382 is at 1.808534 1.743160 -2.758444 ESP Fit Center 1383 is at 1.373718 1.743160 -2.758444 ESP Fit Center 1384 is at 1.156310 1.366598 -2.758444 ESP Fit Center 1385 is at 1.373718 0.990037 -2.758444 ESP Fit Center 1386 is at 1.808534 0.990037 -2.758444 ESP Fit Center 1387 is at 1.591126 1.366598 -2.815688 ESP Fit Center 1388 is at 5.778857 0.331288 2.213864 ESP Fit Center 1389 is at 5.561449 0.707850 2.213864 ESP Fit Center 1390 is at 5.561449 -0.045273 2.213864 ESP Fit Center 1391 is at 6.184041 0.331288 2.046031 ESP Fit Center 1392 is at 6.071502 0.751288 2.046031 ESP Fit Center 1393 is at 5.764041 1.058750 2.046031 ESP Fit Center 1394 is at 5.344041 1.171288 2.046031 ESP Fit Center 1395 is at 5.764041 -0.396173 2.046031 ESP Fit Center 1396 is at 6.071502 -0.088712 2.046031 ESP Fit Center 1397 is at 6.531980 0.331288 1.779048 ESP Fit Center 1398 is at 6.451762 0.760422 1.779048 ESP Fit Center 1399 is at 6.221939 1.131598 1.779048 ESP Fit Center 1400 is at 5.873551 1.394688 1.779048 ESP Fit Center 1401 is at 5.453650 1.514160 1.779048 ESP Fit Center 1402 is at 5.873551 -0.732111 1.779048 ESP Fit Center 1403 is at 6.221939 -0.469021 1.779048 ESP Fit Center 1404 is at 6.451762 -0.097845 1.779048 ESP Fit Center 1405 is at 6.798964 0.331288 1.431108 ESP Fit Center 1406 is at 6.734326 0.760134 1.431108 ESP Fit Center 1407 is at 6.546155 1.150875 1.431108 ESP Fit Center 1408 is at 6.251170 1.468793 1.431108 ESP Fit Center 1409 is at 5.875584 1.685638 1.431108 ESP Fit Center 1410 is at 5.452768 1.782143 1.431108 ESP Fit Center 1411 is at 5.875584 -1.023061 1.431108 ESP Fit Center 1412 is at 6.251170 -0.806216 1.431108 ESP Fit Center 1413 is at 6.546155 -0.488299 1.431108 ESP Fit Center 1414 is at 6.734326 -0.097558 1.431108 ESP Fit Center 1415 is at 6.966796 0.331288 1.025924 ESP Fit Center 1416 is at 6.911502 0.751288 1.025924 ESP Fit Center 1417 is at 6.749388 1.142666 1.025924 ESP Fit Center 1418 is at 6.491502 1.478750 1.025924 ESP Fit Center 1419 is at 6.155419 1.736636 1.025924 ESP Fit Center 1420 is at 5.764041 1.898750 1.025924 ESP Fit Center 1421 is at 5.344041 1.954044 1.025924 ESP Fit Center 1422 is at 6.155419 -1.074059 1.025924 ESP Fit Center 1423 is at 6.491502 -0.816173 1.025924 ESP Fit Center 1424 is at 6.749388 -0.480089 1.025924 ESP Fit Center 1425 is at 6.911502 -0.088712 1.025924 ESP Fit Center 1426 is at 7.024041 0.331288 0.591108 ESP Fit Center 1427 is at 6.971261 0.749087 0.591108 ESP Fit Center 1428 is at 6.816236 1.140635 0.591108 ESP Fit Center 1429 is at 6.568708 1.481327 0.591108 ESP Fit Center 1430 is at 6.244230 1.749759 0.591108 ESP Fit Center 1431 is at 5.863190 -1.266487 0.591108 ESP Fit Center 1432 is at 6.244230 -1.087183 0.591108 ESP Fit Center 1433 is at 6.568708 -0.818751 0.591108 ESP Fit Center 1434 is at 6.816236 -0.478058 0.591108 ESP Fit Center 1435 is at 6.971261 -0.086511 0.591108 ESP Fit Center 1436 is at 6.966796 0.331288 0.156292 ESP Fit Center 1437 is at 6.911502 0.751288 0.156292 ESP Fit Center 1438 is at 6.749388 1.142666 0.156292 ESP Fit Center 1439 is at 6.491502 1.478750 0.156292 ESP Fit Center 1440 is at 6.155419 -1.074059 0.156292 ESP Fit Center 1441 is at 6.491502 -0.816173 0.156292 ESP Fit Center 1442 is at 6.749388 -0.480089 0.156292 ESP Fit Center 1443 is at 6.911502 -0.088712 0.156292 ESP Fit Center 1444 is at 6.798964 0.331288 -0.248892 ESP Fit Center 1445 is at 6.734326 0.760134 -0.248892 ESP Fit Center 1446 is at 6.546155 1.150875 -0.248892 ESP Fit Center 1447 is at 6.251170 -0.806216 -0.248892 ESP Fit Center 1448 is at 6.546155 -0.488299 -0.248892 ESP Fit Center 1449 is at 6.734326 -0.097558 -0.248892 ESP Fit Center 1450 is at 6.531980 0.331288 -0.596831 ESP Fit Center 1451 is at 6.451762 0.760422 -0.596831 ESP Fit Center 1452 is at 6.221939 1.131598 -0.596831 ESP Fit Center 1453 is at 6.221939 -0.469021 -0.596831 ESP Fit Center 1454 is at 6.451762 -0.097845 -0.596831 ESP Fit Center 1455 is at 6.184041 0.331288 -0.863814 ESP Fit Center 1456 is at 6.071502 0.751288 -0.863814 ESP Fit Center 1457 is at 6.071502 -0.088712 -0.863814 ESP Fit Center 1458 is at 5.778857 0.331288 -1.031647 ESP Fit Center 1459 is at 4.298862 -1.606332 3.348043 ESP Fit Center 1460 is at 4.733678 -1.606332 3.290799 ESP Fit Center 1461 is at 4.516270 -1.229770 3.290799 ESP Fit Center 1462 is at 4.081454 -1.229770 3.290799 ESP Fit Center 1463 is at 3.864046 -1.606332 3.290799 ESP Fit Center 1464 is at 4.081454 -1.982894 3.290799 ESP Fit Center 1465 is at 4.516270 -1.982894 3.290799 ESP Fit Center 1466 is at 5.138862 -1.606332 3.122966 ESP Fit Center 1467 is at 5.026323 -1.186332 3.122966 ESP Fit Center 1468 is at 4.718862 -0.878871 3.122966 ESP Fit Center 1469 is at 4.298862 -0.766332 3.122966 ESP Fit Center 1470 is at 3.458862 -1.606332 3.122966 ESP Fit Center 1471 is at 3.571400 -2.026332 3.122966 ESP Fit Center 1472 is at 3.878862 -2.333793 3.122966 ESP Fit Center 1473 is at 4.298862 -2.446332 3.122966 ESP Fit Center 1474 is at 4.718862 -2.333793 3.122966 ESP Fit Center 1475 is at 5.026323 -2.026332 3.122966 ESP Fit Center 1476 is at 5.486801 -1.606332 2.855983 ESP Fit Center 1477 is at 5.406582 -1.177199 2.855983 ESP Fit Center 1478 is at 5.176759 -0.806022 2.855983 ESP Fit Center 1479 is at 4.828372 -0.542932 2.855983 ESP Fit Center 1480 is at 3.288855 -2.231701 2.855983 ESP Fit Center 1481 is at 3.582968 -2.554328 2.855983 ESP Fit Center 1482 is at 3.973767 -2.748922 2.855983 ESP Fit Center 1483 is at 4.408471 -2.789204 2.855983 ESP Fit Center 1484 is at 4.828372 -2.669732 2.855983 ESP Fit Center 1485 is at 5.176759 -2.406642 2.855983 ESP Fit Center 1486 is at 5.406582 -2.035465 2.855983 ESP Fit Center 1487 is at 5.753784 -1.606332 2.508043 ESP Fit Center 1488 is at 5.689146 -1.177486 2.508043 ESP Fit Center 1489 is at 5.500975 -0.786745 2.508043 ESP Fit Center 1490 is at 5.205991 -0.468828 2.508043 ESP Fit Center 1491 is at 3.232328 -2.595931 2.508043 ESP Fit Center 1492 is at 3.571400 -2.866332 2.508043 ESP Fit Center 1493 is at 3.975111 -3.024777 2.508043 ESP Fit Center 1494 is at 4.407588 -3.057186 2.508043 ESP Fit Center 1495 is at 4.830405 -2.960681 2.508043 ESP Fit Center 1496 is at 5.205991 -2.743836 2.508043 ESP Fit Center 1497 is at 5.500975 -2.425919 2.508043 ESP Fit Center 1498 is at 5.689146 -2.035178 2.508043 ESP Fit Center 1499 is at 5.921617 -1.606332 2.102859 ESP Fit Center 1500 is at 5.866323 -1.186332 2.102859 ESP Fit Center 1501 is at 5.704209 -0.794954 2.102859 ESP Fit Center 1502 is at 3.487484 -3.011679 2.102859 ESP Fit Center 1503 is at 3.878862 -3.173793 2.102859 ESP Fit Center 1504 is at 4.298862 -3.229087 2.102859 ESP Fit Center 1505 is at 4.718862 -3.173793 2.102859 ESP Fit Center 1506 is at 5.110239 -3.011679 2.102859 ESP Fit Center 1507 is at 5.446323 -2.753793 2.102859 ESP Fit Center 1508 is at 5.704209 -2.417710 2.102859 ESP Fit Center 1509 is at 5.866323 -2.026332 2.102859 ESP Fit Center 1510 is at 5.978862 -1.606332 1.668043 ESP Fit Center 1511 is at 5.926081 -1.188533 1.668043 ESP Fit Center 1512 is at 3.583552 -3.126441 1.668043 ESP Fit Center 1513 is at 3.984061 -3.256574 1.668043 ESP Fit Center 1514 is at 4.404350 -3.283017 1.668043 ESP Fit Center 1515 is at 4.818010 -3.204107 1.668043 ESP Fit Center 1516 is at 5.199051 -3.024803 1.668043 ESP Fit Center 1517 is at 5.523529 -2.756371 1.668043 ESP Fit Center 1518 is at 5.771057 -2.415678 1.668043 ESP Fit Center 1519 is at 5.926081 -2.024131 1.668043 ESP Fit Center 1520 is at 5.921617 -1.606332 1.233227 ESP Fit Center 1521 is at 5.866323 -1.186332 1.233227 ESP Fit Center 1522 is at 3.878862 -3.173793 1.233227 ESP Fit Center 1523 is at 4.298862 -3.229087 1.233227 ESP Fit Center 1524 is at 4.718862 -3.173793 1.233227 ESP Fit Center 1525 is at 5.110239 -3.011679 1.233227 ESP Fit Center 1526 is at 5.446323 -2.753793 1.233227 ESP Fit Center 1527 is at 5.704209 -2.417710 1.233227 ESP Fit Center 1528 is at 5.866323 -2.026332 1.233227 ESP Fit Center 1529 is at 5.753784 -1.606332 0.828043 ESP Fit Center 1530 is at 3.975111 -3.024777 0.828043 ESP Fit Center 1531 is at 4.407588 -3.057186 0.828043 ESP Fit Center 1532 is at 4.830405 -2.960681 0.828043 ESP Fit Center 1533 is at 5.205991 -2.743836 0.828043 ESP Fit Center 1534 is at 5.500975 -2.425919 0.828043 ESP Fit Center 1535 is at 5.689146 -2.035178 0.828043 ESP Fit Center 1536 is at 4.828372 -2.669732 0.480104 ESP Fit Center 1537 is at 5.176759 -2.406642 0.480104 ESP Fit Center 1538 is at 5.406582 -2.035465 0.480104 ESP Fit Center 1539 is at 1.907946 -2.071374 3.052459 ESP Fit Center 1540 is at 2.342762 -2.071374 2.995215 ESP Fit Center 1541 is at 2.125354 -1.694813 2.995215 ESP Fit Center 1542 is at 1.690538 -1.694813 2.995215 ESP Fit Center 1543 is at 1.473130 -2.071374 2.995215 ESP Fit Center 1544 is at 1.690538 -2.447936 2.995215 ESP Fit Center 1545 is at 2.125354 -2.447936 2.995215 ESP Fit Center 1546 is at 2.747946 -2.071374 2.827382 ESP Fit Center 1547 is at 1.487946 -1.343913 2.827382 ESP Fit Center 1548 is at 1.180485 -1.651374 2.827382 ESP Fit Center 1549 is at 1.067946 -2.071374 2.827382 ESP Fit Center 1550 is at 1.180485 -2.491374 2.827382 ESP Fit Center 1551 is at 1.487946 -2.798836 2.827382 ESP Fit Center 1552 is at 1.907946 -2.911374 2.827382 ESP Fit Center 1553 is at 2.327946 -2.798836 2.827382 ESP Fit Center 1554 is at 2.635407 -2.491374 2.827382 ESP Fit Center 1555 is at 0.897939 -1.446005 2.560399 ESP Fit Center 1556 is at 0.740233 -1.853091 2.560399 ESP Fit Center 1557 is at 0.740233 -2.289658 2.560399 ESP Fit Center 1558 is at 0.897939 -2.696744 2.560399 ESP Fit Center 1559 is at 1.192052 -3.019370 2.560399 ESP Fit Center 1560 is at 1.582851 -3.213965 2.560399 ESP Fit Center 1561 is at 2.017555 -3.254246 2.560399 ESP Fit Center 1562 is at 2.437456 -3.134774 2.560399 ESP Fit Center 1563 is at 2.785844 -2.871684 2.560399 ESP Fit Center 1564 is at 3.015666 -2.500507 2.560399 ESP Fit Center 1565 is at 0.597106 -1.440107 2.212459 ESP Fit Center 1566 is at 0.469273 -1.854529 2.212459 ESP Fit Center 1567 is at 0.469273 -2.288219 2.212459 ESP Fit Center 1568 is at 0.597106 -2.702642 2.212459 ESP Fit Center 1569 is at 0.841412 -3.060973 2.212459 ESP Fit Center 1570 is at 1.180485 -3.331374 2.212459 ESP Fit Center 1571 is at 1.584195 -3.489819 2.212459 ESP Fit Center 1572 is at 2.016672 -3.522229 2.212459 ESP Fit Center 1573 is at 2.439489 -3.425724 2.212459 ESP Fit Center 1574 is at 2.815075 -3.208879 2.212459 ESP Fit Center 1575 is at 3.110059 -2.890961 2.212459 ESP Fit Center 1576 is at 0.340485 -1.651374 1.807275 ESP Fit Center 1577 is at 0.285190 -2.071374 1.807275 ESP Fit Center 1578 is at 0.340485 -2.491374 1.807275 ESP Fit Center 1579 is at 0.502598 -2.882752 1.807275 ESP Fit Center 1580 is at 0.760485 -3.218836 1.807275 ESP Fit Center 1581 is at 1.096568 -3.476722 1.807275 ESP Fit Center 1582 is at 1.487946 -3.638836 1.807275 ESP Fit Center 1583 is at 1.907946 -3.694130 1.807275 ESP Fit Center 1584 is at 2.327946 -3.638836 1.807275 ESP Fit Center 1585 is at 2.719324 -3.476722 1.807275 ESP Fit Center 1586 is at 3.055407 -3.218836 1.807275 ESP Fit Center 1587 is at 1.192637 -3.591484 1.372459 ESP Fit Center 1588 is at 1.593145 -3.721617 1.372459 ESP Fit Center 1589 is at 2.013434 -3.748059 1.372459 ESP Fit Center 1590 is at 2.427094 -3.669149 1.372459 ESP Fit Center 1591 is at 2.808135 -3.489845 1.372459 ESP Fit Center 1592 is at 3.132613 -3.221413 1.372459 ESP Fit Center 1593 is at 1.487946 -3.638836 0.937643 ESP Fit Center 1594 is at 1.907946 -3.694130 0.937643 ESP Fit Center 1595 is at 2.327946 -3.638836 0.937643 ESP Fit Center 1596 is at 2.719324 -3.476722 0.937643 ESP Fit Center 1597 is at 3.055407 -3.218836 0.937643 ESP Fit Center 1598 is at 2.016672 -3.522229 0.532459 ESP Fit Center 1599 is at 2.439489 -3.425724 0.532459 ESP Fit Center 1600 is at 4.327162 2.430562 1.065887 ESP Fit Center 1601 is at 4.122317 2.879396 0.946385 ESP Fit Center 1602 is at 3.720499 2.771729 0.946385 ESP Fit Center 1603 is at 4.229966 3.237481 0.752324 ESP Fit Center 1604 is at 3.803035 3.197920 0.752324 ESP Fit Center 1605 is at 3.419225 3.006805 0.752324 ESP Fit Center 1606 is at 3.910990 3.545571 0.491162 ESP Fit Center 1607 is at 3.505457 3.426495 0.491162 ESP Fit Center 1608 is at 3.149898 3.197992 0.491162 ESP Fit Center 1609 is at 2.873119 2.878571 0.491162 ESP Fit Center 1610 is at 4.332784 3.809116 0.172935 ESP Fit Center 1611 is at 3.911850 3.809116 0.172935 ESP Fit Center 1612 is at 4.227354 4.013062 -0.190127 ESP Fit Center 1613 is at 4.434205 4.111659 -0.584072 ESP Fit Center 1614 is at 5.868403 0.909063 -0.993762 ESP Fit Center 1615 is at 4.837644 4.007201 -1.403452 ESP Fit Center 1616 is at 5.541347 0.582942 -1.403452 ESP Fit Center 1617 is at 5.812802 0.899149 -1.403452 ESP Fit Center 1618 is at 6.015048 1.263526 -1.403452 ESP Fit Center 1619 is at 6.062464 2.075761 -1.797397 ESP Fit Center 1620 is at 5.378342 3.554467 -1.797397 ESP Fit Center 1621 is at 5.031098 3.789904 -1.797397 ESP Fit Center 1622 is at 4.641361 3.945189 -1.797397 ESP Fit Center 1623 is at 5.031098 0.361617 -1.797397 ESP Fit Center 1624 is at 5.378342 0.597054 -1.797397 ESP Fit Center 1625 is at 5.666855 0.901634 -1.797397 ESP Fit Center 1626 is at 5.883147 1.261114 -1.797397 ESP Fit Center 1627 is at 6.017104 1.658686 -1.797397 ESP Fit Center 1628 is at 5.868403 2.075761 -2.160460 ESP Fit Center 1629 is at 5.817665 2.493627 -2.160460 ESP Fit Center 1630 is at 5.668400 2.887207 -2.160460 ESP Fit Center 1631 is at 5.429281 3.233630 -2.160460 ESP Fit Center 1632 is at 5.114207 3.512761 -2.160460 ESP Fit Center 1633 is at 4.741488 3.708380 -2.160460 ESP Fit Center 1634 is at 4.332784 0.342405 -2.160460 ESP Fit Center 1635 is at 4.741488 0.443142 -2.160460 ESP Fit Center 1636 is at 5.114207 0.638760 -2.160460 ESP Fit Center 1637 is at 5.429281 0.917891 -2.160460 ESP Fit Center 1638 is at 5.668400 1.264314 -2.160460 ESP Fit Center 1639 is at 5.817665 1.657895 -2.160460 ESP Fit Center 1640 is at 5.607241 2.075761 -2.478686 ESP Fit Center 1641 is at 5.547091 2.494112 -2.478686 ESP Fit Center 1642 is at 5.371515 2.878571 -2.478686 ESP Fit Center 1643 is at 5.094736 3.197992 -2.478686 ESP Fit Center 1644 is at 4.739177 3.426495 -2.478686 ESP Fit Center 1645 is at 4.333644 3.545571 -2.478686 ESP Fit Center 1646 is at 2.637393 2.075761 -2.478686 ESP Fit Center 1647 is at 2.697543 1.657409 -2.478686 ESP Fit Center 1648 is at 2.873119 1.272950 -2.478686 ESP Fit Center 1649 is at 3.149898 0.953530 -2.478686 ESP Fit Center 1650 is at 3.505457 0.725026 -2.478686 ESP Fit Center 1651 is at 3.910990 0.605951 -2.478686 ESP Fit Center 1652 is at 4.333644 0.605951 -2.478686 ESP Fit Center 1653 is at 4.739177 0.725026 -2.478686 ESP Fit Center 1654 is at 5.094736 0.953530 -2.478686 ESP Fit Center 1655 is at 5.371515 1.272950 -2.478686 ESP Fit Center 1656 is at 5.547091 1.657409 -2.478686 ESP Fit Center 1657 is at 5.289015 2.075761 -2.739848 ESP Fit Center 1658 is at 5.210230 2.497220 -2.739848 ESP Fit Center 1659 is at 4.984517 2.861760 -2.739848 ESP Fit Center 1660 is at 4.642359 3.120146 -2.739848 ESP Fit Center 1661 is at 4.229966 3.237481 -2.739848 ESP Fit Center 1662 is at 2.975485 2.290141 -2.739848 ESP Fit Center 1663 is at 2.975485 1.861381 -2.739848 ESP Fit Center 1664 is at 3.130371 1.461574 -2.739848 ESP Fit Center 1665 is at 3.419225 1.144716 -2.739848 ESP Fit Center 1666 is at 3.803035 0.953601 -2.739848 ESP Fit Center 1667 is at 4.229966 0.914040 -2.739848 ESP Fit Center 1668 is at 4.642359 1.031376 -2.739848 ESP Fit Center 1669 is at 4.984517 1.289762 -2.739848 ESP Fit Center 1670 is at 5.210230 1.654301 -2.739848 ESP Fit Center 1671 is at 4.925952 2.075761 -2.933909 ESP Fit Center 1672 is at 4.818286 2.477578 -2.933909 ESP Fit Center 1673 is at 4.524135 2.771729 -2.933909 ESP Fit Center 1674 is at 4.122317 2.879396 -2.933909 ESP Fit Center 1675 is at 3.720499 2.771729 -2.933909 ESP Fit Center 1676 is at 3.426349 2.477578 -2.933909 ESP Fit Center 1677 is at 3.318682 2.075761 -2.933909 ESP Fit Center 1678 is at 3.426349 1.673943 -2.933909 ESP Fit Center 1679 is at 3.720499 1.379792 -2.933909 ESP Fit Center 1680 is at 4.122317 1.272126 -2.933909 ESP Fit Center 1681 is at 4.524135 1.379792 -2.933909 ESP Fit Center 1682 is at 4.818286 1.673943 -2.933909 ESP Fit Center 1683 is at 4.532007 2.075761 -3.053411 ESP Fit Center 1684 is at 4.327162 2.430562 -3.053411 ESP Fit Center 1685 is at 3.917472 2.430562 -3.053411 ESP Fit Center 1686 is at 3.712627 2.075761 -3.053411 ESP Fit Center 1687 is at 3.917472 1.720959 -3.053411 ESP Fit Center 1688 is at 4.327162 1.720959 -3.053411 ESP Fit Center 1689 is at 4.122317 2.075761 -3.093762 ESP Fit Center 1690 is at 3.500582 3.668149 0.256719 ESP Fit Center 1691 is at 3.080582 3.555610 0.256719 ESP Fit Center 1692 is at 2.773121 3.248149 0.256719 ESP Fit Center 1693 is at 3.610191 4.011020 -0.010264 ESP Fit Center 1694 is at 3.175487 3.970739 -0.010264 ESP Fit Center 1695 is at 2.784688 3.776145 -0.010264 ESP Fit Center 1696 is at 2.490575 3.453518 -0.010264 ESP Fit Center 1697 is at 2.332869 3.046432 -0.010264 ESP Fit Center 1698 is at 4.032125 4.182498 -0.358204 ESP Fit Center 1699 is at 3.609308 4.279003 -0.358204 ESP Fit Center 1700 is at 3.176831 4.246593 -0.358204 ESP Fit Center 1701 is at 2.773121 4.088149 -0.358204 ESP Fit Center 1702 is at 2.434048 3.817747 -0.358204 ESP Fit Center 1703 is at 2.189742 3.459416 -0.358204 ESP Fit Center 1704 is at 2.061910 3.044994 -0.358204 ESP Fit Center 1705 is at 4.311960 4.233496 -0.763388 ESP Fit Center 1706 is at 3.920582 4.395610 -0.763388 ESP Fit Center 1707 is at 3.500582 4.450904 -0.763388 ESP Fit Center 1708 is at 3.080582 4.395610 -0.763388 ESP Fit Center 1709 is at 2.689204 4.233496 -0.763388 ESP Fit Center 1710 is at 2.353121 3.975610 -0.763388 ESP Fit Center 1711 is at 2.095235 3.639526 -0.763388 ESP Fit Center 1712 is at 1.933121 3.248149 -0.763388 ESP Fit Center 1713 is at 4.400771 4.246620 -1.198204 ESP Fit Center 1714 is at 4.019730 4.425924 -1.198204 ESP Fit Center 1715 is at 3.606070 4.504834 -1.198204 ESP Fit Center 1716 is at 3.185781 4.478391 -1.198204 ESP Fit Center 1717 is at 2.785273 4.348258 -1.198204 ESP Fit Center 1718 is at 2.429710 4.122611 -1.198204 ESP Fit Center 1719 is at 2.141433 3.815628 -1.198204 ESP Fit Center 1720 is at 1.938557 3.446598 -1.198204 ESP Fit Center 1721 is at 1.833829 3.038708 -1.198204 ESP Fit Center 1722 is at 4.311960 4.233496 -1.633020 ESP Fit Center 1723 is at 3.920582 4.395610 -1.633020 ESP Fit Center 1724 is at 3.500582 4.450904 -1.633020 ESP Fit Center 1725 is at 3.080582 4.395610 -1.633020 ESP Fit Center 1726 is at 2.689204 4.233496 -1.633020 ESP Fit Center 1727 is at 2.353121 3.975610 -1.633020 ESP Fit Center 1728 is at 2.095235 3.639526 -1.633020 ESP Fit Center 1729 is at 1.933121 3.248149 -1.633020 ESP Fit Center 1730 is at 4.407711 3.965653 -2.038204 ESP Fit Center 1731 is at 4.032125 4.182498 -2.038204 ESP Fit Center 1732 is at 3.609308 4.279003 -2.038204 ESP Fit Center 1733 is at 3.176831 4.246593 -2.038204 ESP Fit Center 1734 is at 2.773121 4.088149 -2.038204 ESP Fit Center 1735 is at 2.434048 3.817747 -2.038204 ESP Fit Center 1736 is at 2.189742 3.459416 -2.038204 ESP Fit Center 1737 is at 2.061910 3.044994 -2.038204 ESP Fit Center 1738 is at 4.378480 3.628458 -2.386143 ESP Fit Center 1739 is at 4.030092 3.891548 -2.386143 ESP Fit Center 1740 is at 3.610191 4.011020 -2.386143 ESP Fit Center 1741 is at 3.175487 3.970739 -2.386143 ESP Fit Center 1742 is at 2.784688 3.776145 -2.386143 ESP Fit Center 1743 is at 2.490575 3.453518 -2.386143 ESP Fit Center 1744 is at 2.332869 3.046432 -2.386143 ESP Fit Center 1745 is at 2.332869 2.609865 -2.386143 ESP Fit Center 1746 is at 2.490575 2.202779 -2.386143 ESP Fit Center 1747 is at 3.920582 3.555610 -2.653126 ESP Fit Center 1748 is at 3.500582 3.668149 -2.653126 ESP Fit Center 1749 is at 3.080582 3.555610 -2.653126 ESP Fit Center 1750 is at 2.773121 3.248149 -2.653126 ESP Fit Center 1751 is at 2.660582 2.828149 -2.653126 ESP Fit Center 1752 is at 2.773121 2.408149 -2.653126 ESP Fit Center 1753 is at 3.717990 3.204710 -2.820959 ESP Fit Center 1754 is at 3.283174 3.204710 -2.820959 ESP Fit Center 1755 is at 3.065766 2.828149 -2.820959 ESP Fit Center 1756 is at 3.500582 2.828149 -2.878204 ESP Fit Center 1757 is at 4.958027 2.413561 1.112865 ESP Fit Center 1758 is at 5.392843 2.413561 1.055620 ESP Fit Center 1759 is at 5.175435 2.790122 1.055620 ESP Fit Center 1760 is at 4.740619 2.790122 1.055620 ESP Fit Center 1761 is at 4.523211 2.413561 1.055620 ESP Fit Center 1762 is at 5.175435 2.036999 1.055620 ESP Fit Center 1763 is at 5.798027 2.413561 0.887788 ESP Fit Center 1764 is at 5.685488 2.833561 0.887788 ESP Fit Center 1765 is at 5.378027 3.141022 0.887788 ESP Fit Center 1766 is at 4.958027 3.253561 0.887788 ESP Fit Center 1767 is at 4.538027 3.141022 0.887788 ESP Fit Center 1768 is at 5.685488 1.993561 0.887788 ESP Fit Center 1769 is at 6.145966 2.413561 0.620804 ESP Fit Center 1770 is at 6.065748 2.842694 0.620804 ESP Fit Center 1771 is at 5.835925 3.213870 0.620804 ESP Fit Center 1772 is at 5.487537 3.476960 0.620804 ESP Fit Center 1773 is at 5.067636 3.596433 0.620804 ESP Fit Center 1774 is at 4.632932 3.556151 0.620804 ESP Fit Center 1775 is at 6.065748 1.984428 0.620804 ESP Fit Center 1776 is at 6.412950 2.413561 0.272865 ESP Fit Center 1777 is at 6.348312 2.842407 0.272865 ESP Fit Center 1778 is at 6.160141 3.233148 0.272865 ESP Fit Center 1779 is at 5.865157 3.551065 0.272865 ESP Fit Center 1780 is at 5.489570 3.767910 0.272865 ESP Fit Center 1781 is at 5.066754 3.864415 0.272865 ESP Fit Center 1782 is at 4.634276 3.832005 0.272865 ESP Fit Center 1783 is at 6.348312 1.984715 0.272865 ESP Fit Center 1784 is at 6.580782 2.413561 -0.132319 ESP Fit Center 1785 is at 6.525488 2.833561 -0.132319 ESP Fit Center 1786 is at 6.363374 3.224938 -0.132319 ESP Fit Center 1787 is at 6.105488 3.561022 -0.132319 ESP Fit Center 1788 is at 5.769405 3.818908 -0.132319 ESP Fit Center 1789 is at 5.378027 3.981022 -0.132319 ESP Fit Center 1790 is at 4.958027 4.036316 -0.132319 ESP Fit Center 1791 is at 4.538027 3.981022 -0.132319 ESP Fit Center 1792 is at 6.363374 1.602183 -0.132319 ESP Fit Center 1793 is at 6.525488 1.993561 -0.132319 ESP Fit Center 1794 is at 6.638027 2.413561 -0.567135 ESP Fit Center 1795 is at 6.585247 2.831360 -0.567135 ESP Fit Center 1796 is at 6.430222 3.222907 -0.567135 ESP Fit Center 1797 is at 6.182694 3.563600 -0.567135 ESP Fit Center 1798 is at 5.858216 3.832032 -0.567135 ESP Fit Center 1799 is at 5.477176 4.011336 -0.567135 ESP Fit Center 1800 is at 5.063515 4.090246 -0.567135 ESP Fit Center 1801 is at 6.182694 1.263522 -0.567135 ESP Fit Center 1802 is at 6.430222 1.604215 -0.567135 ESP Fit Center 1803 is at 6.585247 1.995762 -0.567135 ESP Fit Center 1804 is at 6.580782 2.413561 -1.001951 ESP Fit Center 1805 is at 6.525488 2.833561 -1.001951 ESP Fit Center 1806 is at 6.363374 3.224938 -1.001951 ESP Fit Center 1807 is at 6.105488 3.561022 -1.001951 ESP Fit Center 1808 is at 5.769405 3.818908 -1.001951 ESP Fit Center 1809 is at 5.378027 3.981022 -1.001951 ESP Fit Center 1810 is at 4.958027 4.036316 -1.001951 ESP Fit Center 1811 is at 6.105488 1.266099 -1.001951 ESP Fit Center 1812 is at 6.363374 1.602183 -1.001951 ESP Fit Center 1813 is at 6.525488 1.993561 -1.001951 ESP Fit Center 1814 is at 6.412950 2.413561 -1.407135 ESP Fit Center 1815 is at 6.348312 2.842407 -1.407135 ESP Fit Center 1816 is at 6.160141 3.233148 -1.407135 ESP Fit Center 1817 is at 5.865157 3.551065 -1.407135 ESP Fit Center 1818 is at 5.489570 3.767910 -1.407135 ESP Fit Center 1819 is at 6.160141 1.593974 -1.407135 ESP Fit Center 1820 is at 6.348312 1.984715 -1.407135 ESP Fit Center 1821 is at 6.145966 2.413561 -1.755075 ESP Fit Center 1822 is at 6.065748 2.842694 -1.755075 ESP Fit Center 1823 is at 5.835925 3.213870 -1.755075 ESP Fit Center 1824 is at -3.214317 1.093445 -2.282710 ESP Fit Center 1825 is at -2.797562 1.093445 -2.282710 ESP Fit Center 1826 is at -3.005940 1.454366 -2.319172 ESP Fit Center 1827 is at -3.360518 1.683396 3.942016 ESP Fit Center 1828 is at -3.568896 2.044317 3.905554 ESP Fit Center 1829 is at -3.777274 1.683396 3.905554 ESP Fit Center 1830 is at -3.568896 1.322475 3.905554 ESP Fit Center 1831 is at -3.152140 1.322475 3.905554 ESP Fit Center 1832 is at -3.360518 2.504244 3.797278 ESP Fit Center 1833 is at -3.770942 2.394271 3.797278 ESP Fit Center 1834 is at -4.071393 2.093820 3.797278 ESP Fit Center 1835 is at -4.181366 1.683396 3.797278 ESP Fit Center 1836 is at -4.071393 1.272971 3.797278 ESP Fit Center 1837 is at -3.360518 0.862547 3.797278 ESP Fit Center 1838 is at -2.950094 0.972520 3.797278 ESP Fit Center 1839 is at -3.568896 2.865165 3.620477 ESP Fit Center 1840 is at -3.960518 2.722626 3.620477 ESP Fit Center 1841 is at -4.279771 2.454741 3.620477 ESP Fit Center 1842 is at -4.488149 2.093820 3.620477 ESP Fit Center 1843 is at -4.560518 1.683396 3.620477 ESP Fit Center 1844 is at -2.760518 0.644165 3.620477 ESP Fit Center 1845 is at -3.465795 3.222490 3.380522 ESP Fit Center 1846 is at -4.888839 1.893459 3.380522 ESP Fit Center 1847 is at -2.650780 0.313664 3.380522 ESP Fit Center 1848 is at -3.041265 3.493971 3.084706 ESP Fit Center 1849 is at -5.186593 1.896833 3.084706 ESP Fit Center 1850 is at -2.262638 0.208687 3.084706 ESP Fit Center 1851 is at -2.261087 -0.080478 2.742016 ESP Fit Center 1852 is at -2.828820 3.875086 2.362864 ESP Fit Center 1853 is at -2.052337 -0.153687 2.362864 ESP Fit Center 1854 is at -2.630144 3.931254 1.958771 ESP Fit Center 1855 is at -5.714542 1.471530 1.958771 ESP Fit Center 1856 is at -2.160518 3.761857 1.542016 ESP Fit Center 1857 is at -2.539670 3.938658 1.542016 ESP Fit Center 1858 is at -5.760518 1.683396 1.542016 ESP Fit Center 1859 is at -5.724057 1.266640 1.542016 ESP Fit Center 1860 is at -5.714542 1.471530 1.125260 ESP Fit Center 1861 is at -5.638881 1.054607 1.125260 ESP Fit Center 1862 is at -5.605568 1.897772 0.721167 ESP Fit Center 1863 is at -5.605568 1.469019 0.721167 ESP Fit Center 1864 is at -5.524426 1.048015 0.721167 ESP Fit Center 1865 is at -5.365075 0.649975 0.721167 ESP Fit Center 1866 is at -1.797259 3.599285 1.437463 ESP Fit Center 1867 is at -1.053360 3.359570 1.188357 ESP Fit Center 1868 is at -1.334641 3.684186 1.188357 ESP Fit Center 1869 is at -1.695983 3.916407 1.188357 ESP Fit Center 1870 is at -2.108113 4.037419 1.188357 ESP Fit Center 1871 is at -0.725457 3.345956 0.882878 ESP Fit Center 1872 is at -0.953528 3.692721 0.882878 ESP Fit Center 1873 is at -1.255421 3.977543 0.882878 ESP Fit Center 1874 is at -1.614861 4.185066 0.882878 ESP Fit Center 1875 is at -0.491067 3.359275 0.531431 ESP Fit Center 1876 is at -0.700664 3.722308 0.531431 ESP Fit Center 1877 is at -0.981159 4.033829 0.531431 ESP Fit Center 1878 is at -1.320294 4.280225 0.531431 ESP Fit Center 1879 is at -0.332389 3.368188 0.145982 ESP Fit Center 1880 is at -0.531485 3.740671 0.145982 ESP Fit Center 1881 is at -0.799423 4.067155 0.145982 ESP Fit Center 1882 is at -1.125907 4.335093 0.145982 ESP Fit Center 1883 is at -1.498390 4.534190 0.145982 ESP Fit Center 1884 is at -0.252204 3.372673 -0.260342 ESP Fit Center 1885 is at -0.446508 3.749570 -0.260342 ESP Fit Center 1886 is at -0.708629 4.082884 -0.260342 ESP Fit Center 1887 is at -1.029092 4.360567 -0.260342 ESP Fit Center 1888 is at -1.396317 4.572585 -0.260342 ESP Fit Center 1889 is at -0.252204 3.372673 -0.673704 ESP Fit Center 1890 is at -0.446508 3.749570 -0.673704 ESP Fit Center 1891 is at -0.708629 4.082884 -0.673704 ESP Fit Center 1892 is at -1.029092 4.360567 -0.673704 ESP Fit Center 1893 is at -1.396317 4.572585 -0.673704 ESP Fit Center 1894 is at -0.209786 2.964021 -1.080028 ESP Fit Center 1895 is at -0.332389 3.368188 -1.080028 ESP Fit Center 1896 is at -0.531485 3.740671 -1.080028 ESP Fit Center 1897 is at -0.799423 4.067155 -1.080028 ESP Fit Center 1898 is at -1.125907 4.335093 -1.080028 ESP Fit Center 1899 is at -1.498390 4.534190 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ESP Fit Center 1918 is at -1.334641 3.684186 -2.122403 ESP Fit Center 1919 is at -1.695983 3.916407 -2.122403 ESP Fit Center 1920 is at -2.108113 4.037419 -2.122403 ESP Fit Center 1921 is at -3.770827 2.968857 -2.122403 ESP Fit Center 1922 is at -3.831955 2.543701 -2.122403 ESP Fit Center 1923 is at -1.334641 1.403216 -2.122403 ESP Fit Center 1924 is at -1.053360 1.727832 -2.122403 ESP Fit Center 1925 is at -0.874927 2.118544 -2.122403 ESP Fit Center 1926 is at -1.143669 2.543701 -2.371510 ESP Fit Center 1927 is at -1.223298 2.969680 -2.371510 ESP Fit Center 1928 is at -1.451432 3.338128 -2.371510 ESP Fit Center 1929 is at -1.797259 3.599285 -2.371510 ESP Fit Center 1930 is at -2.214074 3.717879 -2.371510 ESP Fit Center 1931 is at -2.645583 3.677893 -2.371510 ESP Fit Center 1932 is at -3.033509 3.484729 -2.371510 ESP Fit Center 1933 is at -3.325460 3.164474 -2.371510 ESP Fit Center 1934 is at -3.482007 2.760380 -2.371510 ESP Fit Center 1935 is at -3.482007 2.327022 -2.371510 ESP Fit Center 1936 is at -3.325460 1.922928 -2.371510 ESP Fit Center 1937 is at -3.033509 1.602673 -2.371510 ESP Fit Center 1938 is at -2.645583 1.409508 -2.371510 ESP Fit Center 1939 is at -2.214074 1.369523 -2.371510 ESP Fit Center 1940 is at -1.797259 1.488117 -2.371510 ESP Fit Center 1941 is at -1.451432 1.749274 -2.371510 ESP Fit Center 1942 is at -1.223298 2.117722 -2.371510 ESP Fit Center 1943 is at -1.513696 2.543701 -2.555761 ESP Fit Center 1944 is at -1.622106 2.948292 -2.555761 ESP Fit Center 1945 is at -1.918287 3.244473 -2.555761 ESP Fit Center 1946 is at -2.322877 3.352882 -2.555761 ESP Fit Center 1947 is at -2.727468 3.244473 -2.555761 ESP Fit Center 1948 is at -3.023649 2.948292 -2.555761 ESP Fit Center 1949 is at -3.132059 2.543701 -2.555761 ESP Fit Center 1950 is at -3.023649 2.139110 -2.555761 ESP Fit Center 1951 is at -2.727468 1.842929 -2.555761 ESP Fit Center 1952 is at -2.322877 1.734520 -2.555761 ESP Fit Center 1953 is at -1.918287 1.842929 -2.555761 ESP Fit Center 1954 is at -1.622106 2.139110 -2.555761 ESP Fit Center 1955 is at -1.911278 2.543701 -2.668883 ESP Fit Center 1956 is at -2.117078 2.900156 -2.668883 ESP Fit Center 1957 is at -2.528677 2.900156 -2.668883 ESP Fit Center 1958 is at -2.734476 2.543701 -2.668883 ESP Fit Center 1959 is at -2.528677 2.187246 -2.668883 ESP Fit Center 1960 is at -2.117078 2.187246 -2.668883 ESP Fit Center 1961 is at -2.322877 2.543701 -2.707023 ESP Fit Center 1962 is at 0.200139 -2.928715 1.818172 ESP Fit Center 1963 is at -0.005660 -3.285171 1.780032 ESP Fit Center 1964 is at 0.405939 -3.285171 1.780032 ESP Fit Center 1965 is at -0.500633 -3.333306 1.666910 ESP Fit Center 1966 is at -0.204452 -3.629487 1.666910 ESP Fit Center 1967 is at 0.200139 -3.737897 1.666910 ESP Fit Center 1968 is at 0.604730 -3.629487 1.666910 ESP Fit Center 1969 is at -0.802444 -3.549488 1.482658 ESP Fit Center 1970 is at -0.510493 -3.869744 1.482658 ESP Fit Center 1971 is at -0.122567 -4.062908 1.482658 ESP Fit Center 1972 is at 0.308943 -4.102893 1.482658 ESP Fit Center 1973 is at 0.725757 -3.984299 1.482658 ESP Fit Center 1974 is at -1.069378 -3.744585 1.233552 ESP Fit Center 1975 is at -0.788097 -4.069201 1.233552 ESP Fit Center 1976 is at -0.426755 -4.301421 1.233552 ESP Fit Center 1977 is at -0.014625 -4.422433 1.233552 ESP Fit Center 1978 is at 0.414903 -4.422433 1.233552 ESP Fit Center 1979 is at 0.827033 -4.301421 1.233552 ESP Fit Center 1980 is at 1.188375 -4.069201 1.233552 ESP Fit Center 1981 is at -1.293344 -3.910995 0.928074 ESP Fit Center 1982 is at -1.026558 -4.228938 0.928074 ESP Fit Center 1983 is at -0.693640 -4.476787 0.928074 ESP Fit Center 1984 is at -0.312539 -4.641178 0.928074 ESP Fit Center 1985 is at 0.096202 -4.713250 0.928074 ESP Fit Center 1986 is at 0.510545 -4.689117 0.928074 ESP Fit Center 1987 is at 0.908155 -4.570080 0.928074 ESP Fit Center 1988 is at 1.267595 -4.362558 0.928074 ESP Fit Center 1989 is at 1.569488 -4.077736 0.928074 ESP Fit Center 1990 is at -1.422074 -4.107322 0.576626 ESP Fit Center 1991 is at -1.141579 -4.418844 0.576626 ESP Fit Center 1992 is at -0.802444 -4.665240 0.576626 ESP Fit Center 1993 is at -0.419491 -4.835741 0.576626 ESP Fit Center 1994 is at -0.009458 -4.922897 0.576626 ESP Fit Center 1995 is at 0.409736 -4.922897 0.576626 ESP Fit Center 1996 is at 0.819769 -4.835741 0.576626 ESP Fit Center 1997 is at 1.202722 -4.665240 0.576626 ESP Fit Center 1998 is at 1.541857 -4.418844 0.576626 ESP Fit Center 1999 is at 1.822352 -4.107322 0.576626 ESP Fit Center 2000 is at -1.323315 -4.452170 0.191177 ESP Fit Center 2001 is at -0.996831 -4.720108 0.191177 ESP Fit Center 2002 is at -0.624348 -4.919204 0.191177 ESP Fit Center 2003 is at -0.220181 -5.041807 0.191177 ESP Fit Center 2004 is at 0.200139 -5.083205 0.191177 ESP Fit Center 2005 is at 0.620459 -5.041807 0.191177 ESP Fit Center 2006 is at 1.024626 -4.919204 0.191177 ESP Fit Center 2007 is at 1.397109 -4.720108 0.191177 ESP Fit Center 2008 is at 1.723593 -4.452170 0.191177 ESP Fit Center 2009 is at 1.991532 -4.125686 0.191177 ESP Fit Center 2010 is at 2.190628 -3.753203 0.191177 ESP Fit Center 2011 is at -1.260492 -4.614373 -0.215147 ESP Fit Center 2012 is at -0.915083 -4.860337 -0.215147 ESP Fit Center 2013 is at -0.529368 -5.036487 -0.215147 ESP Fit Center 2014 is at -0.117286 -5.136457 -0.215147 ESP Fit Center 2015 is at 0.306268 -5.156634 -0.215147 ESP Fit Center 2016 is at 0.725986 -5.096287 -0.215147 ESP Fit Center 2017 is at 1.126699 -4.957599 -0.215147 ESP Fit Center 2018 is at 1.493924 -4.745582 -0.215147 ESP Fit Center 2019 is at 1.814388 -4.467898 -0.215147 ESP Fit Center 2020 is at 2.076508 -4.134585 -0.215147 ESP Fit Center 2021 is at 2.270812 -3.757688 -0.215147 ESP Fit Center 2022 is at 2.390277 -3.350830 -0.215147 ESP Fit Center 2023 is at -1.260492 -4.614373 -0.628509 ESP Fit Center 2024 is at -0.915083 -4.860337 -0.628509 ESP Fit Center 2025 is at -0.529368 -5.036487 -0.628509 ESP Fit Center 2026 is at -0.117286 -5.136457 -0.628509 ESP Fit Center 2027 is at 0.306268 -5.156634 -0.628509 ESP Fit Center 2028 is at 0.725986 -5.096287 -0.628509 ESP Fit Center 2029 is at 1.126699 -4.957599 -0.628509 ESP Fit Center 2030 is at 1.493924 -4.745582 -0.628509 ESP Fit Center 2031 is at 1.814388 -4.467898 -0.628509 ESP Fit Center 2032 is at 2.076508 -4.134585 -0.628509 ESP Fit Center 2033 is at 2.270812 -3.757688 -0.628509 ESP Fit Center 2034 is at 2.390277 -3.350830 -0.628509 ESP Fit Center 2035 is at 2.354628 -2.928715 -1.034833 ESP Fit Center 2036 is at -0.996831 -4.720108 -1.034833 ESP Fit Center 2037 is at -0.624348 -4.919204 -1.034833 ESP Fit Center 2038 is at -0.220181 -5.041807 -1.034833 ESP Fit Center 2039 is at 0.200139 -5.083205 -1.034833 ESP Fit Center 2040 is at 0.620459 -5.041807 -1.034833 ESP Fit Center 2041 is at 1.024626 -4.919204 -1.034833 ESP Fit Center 2042 is at 1.397109 -4.720108 -1.034833 ESP Fit Center 2043 is at 1.723593 -4.452170 -1.034833 ESP Fit Center 2044 is at 1.991532 -4.125686 -1.034833 ESP Fit Center 2045 is at 2.190628 -3.753203 -1.034833 ESP Fit Center 2046 is at 2.313231 -3.349035 -1.034833 ESP Fit Center 2047 is at 2.205305 -2.928715 -1.420282 ESP Fit Center 2048 is at 2.161487 -2.511818 -1.420282 ESP Fit Center 2049 is at -1.141579 -4.418844 -1.420282 ESP Fit Center 2050 is at -0.802444 -4.665240 -1.420282 ESP Fit Center 2051 is at -0.419491 -4.835741 -1.420282 ESP Fit Center 2052 is at -0.009458 -4.922897 -1.420282 ESP Fit Center 2053 is at 0.409736 -4.922897 -1.420282 ESP Fit Center 2054 is at 0.819769 -4.835741 -1.420282 ESP Fit Center 2055 is at 1.202722 -4.665240 -1.420282 ESP Fit Center 2056 is at 1.541857 -4.418844 -1.420282 ESP Fit Center 2057 is at 1.822352 -4.107322 -1.420282 ESP Fit Center 2058 is at 2.031949 -3.744290 -1.420282 ESP Fit Center 2059 is at 2.161487 -3.345613 -1.420282 ESP Fit Center 2060 is at 1.987698 -2.928715 -1.771729 ESP Fit Center 2061 is at 1.939514 -2.516476 -1.771729 ESP Fit Center 2062 is at 1.797560 -2.126461 -1.771729 ESP Fit Center 2063 is at -1.026558 -4.228938 -1.771729 ESP Fit Center 2064 is at -0.693640 -4.476787 -1.771729 ESP Fit Center 2065 is at -0.312539 -4.641178 -1.771729 ESP Fit Center 2066 is at 0.096202 -4.713250 -1.771729 ESP Fit Center 2067 is at 0.510545 -4.689117 -1.771729 ESP Fit Center 2068 is at 0.908155 -4.570080 -1.771729 ESP Fit Center 2069 is at 1.267595 -4.362558 -1.771729 ESP Fit Center 2070 is at 1.569488 -4.077736 -1.771729 ESP Fit Center 2071 is at 1.797560 -3.730970 -1.771729 ESP Fit Center 2072 is at 1.939514 -3.340955 -1.771729 ESP Fit Center 2073 is at 1.709217 -2.928715 -2.077208 ESP Fit Center 2074 is at 1.648089 -2.503559 -2.077208 ESP Fit Center 2075 is at 1.469656 -2.112846 -2.077208 ESP Fit Center 2076 is at -1.069378 -3.744585 -2.077208 ESP Fit Center 2077 is at -0.788097 -4.069201 -2.077208 ESP Fit Center 2078 is at -0.426755 -4.301421 -2.077208 ESP Fit Center 2079 is at -0.014625 -4.422433 -2.077208 ESP Fit Center 2080 is at 0.414903 -4.422433 -2.077208 ESP Fit Center 2081 is 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Center 2369 is at -3.881077 -0.267580 -2.554192 ESP Fit Center 2370 is at -4.285667 -0.375989 -2.554192 ESP Fit Center 2371 is at -4.581848 -0.672170 -2.554192 ESP Fit Center 2372 is at -4.690258 -1.076761 -2.554192 ESP Fit Center 2373 is at -4.581848 -1.481352 -2.554192 ESP Fit Center 2374 is at -4.285667 -1.777533 -2.554192 ESP Fit Center 2375 is at -3.881077 -1.885942 -2.554192 ESP Fit Center 2376 is at -3.476486 -1.777533 -2.554192 ESP Fit Center 2377 is at -3.469478 -1.076761 -2.667314 ESP Fit Center 2378 is at -3.675277 -0.720306 -2.667314 ESP Fit Center 2379 is at -4.086876 -0.720306 -2.667314 ESP Fit Center 2380 is at -4.292675 -1.076761 -2.667314 ESP Fit Center 2381 is at -4.086876 -1.433216 -2.667314 ESP Fit Center 2382 is at -3.675277 -1.433216 -2.667314 ESP Fit Center 2383 is at -3.881077 -1.076761 -2.705455 ESP Fit Center 2384 is at -2.124031 -0.519920 2.168492 ESP Fit Center 2385 is at -1.713607 -0.409947 2.168492 ESP Fit Center 2386 is at -1.915653 -0.880840 1.991690 ESP Fit Center 2387 is at -1.303183 0.300929 -2.342033 ESP Fit Center 2388 is at -1.413156 0.711353 -2.342033 ESP Fit Center 2389 is at -1.713607 1.011804 -2.342033 ESP Fit Center 2390 is at -2.124031 1.121777 -2.342033 ESP Fit Center 2391 is at -2.534455 1.011804 -2.342033 ESP Fit Center 2392 is at -2.834907 0.711353 -2.342033 ESP Fit Center 2393 is at -1.413156 -0.109495 -2.342033 ESP Fit Center 2394 is at -1.707276 0.300929 -2.450309 ESP Fit Center 2395 is at -1.915653 0.661850 -2.450309 ESP Fit Center 2396 is at -2.332409 0.661850 -2.450309 ESP Fit Center 2397 is at -2.540787 0.300929 -2.450309 ESP Fit Center 2398 is at -2.124031 0.300929 -2.486771 ESP Fit Center 2399 is at -0.761790 0.426832 2.476543 ESP Fit Center 2400 is at -0.345034 0.426832 2.440082 ESP Fit Center 2401 is at -0.553412 0.787753 2.440082 ESP Fit Center 2402 is at -1.178546 0.426832 2.440082 ESP Fit Center 2403 is at -0.970168 0.065911 2.440082 ESP Fit Center 2404 is at -0.553412 0.065911 2.440082 ESP Fit Center 2405 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ESP Fit Center 2460 is at -5.573466 1.647826 0.344477 ESP Fit Center 2461 is at -5.623732 1.233843 0.344477 ESP Fit Center 2462 is at -5.573466 0.819861 0.344477 ESP Fit Center 2463 is at -5.425587 0.429937 0.344477 ESP Fit Center 2464 is at -5.060959 2.697324 -0.061340 ESP Fit Center 2465 is at -5.357352 2.400930 -0.061340 ESP Fit Center 2466 is at -5.580361 2.046014 -0.061340 ESP Fit Center 2467 is at -5.718802 1.650372 -0.061340 ESP Fit Center 2468 is at -5.765733 1.233843 -0.061340 ESP Fit Center 2469 is at -5.718802 0.817315 -0.061340 ESP Fit Center 2470 is at -5.580361 0.421673 -0.061340 ESP Fit Center 2471 is at -4.971351 2.823006 -0.488580 ESP Fit Center 2472 is at -5.287783 2.554226 -0.488580 ESP Fit Center 2473 is at -5.539038 2.223707 -0.488580 ESP Fit Center 2474 is at -5.713366 1.846902 -0.488580 ESP Fit Center 2475 is at -5.802617 1.441432 -0.488580 ESP Fit Center 2476 is at -5.802617 1.026255 -0.488580 ESP Fit Center 2477 is at -5.713366 0.620785 -0.488580 ESP Fit Center 2478 is at -4.706042 2.920332 -0.915820 ESP Fit Center 2479 is at -5.060959 2.697324 -0.915820 ESP Fit Center 2480 is at -5.357352 2.400930 -0.915820 ESP Fit Center 2481 is at -5.580361 2.046014 -0.915820 ESP Fit Center 2482 is at -5.718802 1.650372 -0.915820 ESP Fit Center 2483 is at -5.765733 1.233843 -0.915820 ESP Fit Center 2484 is at -5.718802 0.817315 -0.915820 ESP Fit Center 2485 is at -5.580361 0.421673 -0.915820 ESP Fit Center 2486 is at -4.507289 2.851291 -1.321637 ESP Fit Center 2487 is at -4.876545 2.657491 -1.321637 ESP Fit Center 2488 is at -5.188691 2.380953 -1.321637 ESP Fit Center 2489 is at -5.425587 2.037750 -1.321637 ESP Fit Center 2490 is at -5.573466 1.647826 -1.321637 ESP Fit Center 2491 is at -5.623732 1.233843 -1.321637 ESP Fit Center 2492 is at -5.573466 0.819861 -1.321637 ESP Fit Center 2493 is at -5.425587 0.429937 -1.321637 ESP Fit Center 2494 is at -4.517458 2.599307 -1.685681 ESP Fit Center 2495 is at -4.876894 2.368312 -1.685681 ESP Fit Center 2496 is at 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ESP Fit Center 2533 is at -3.873490 -0.015521 3.672432 ESP Fit Center 2534 is at -3.456962 0.096087 3.672432 ESP Fit Center 2535 is at -3.152042 0.401007 3.672432 ESP Fit Center 2536 is at -4.998397 1.226968 3.443688 ESP Fit Center 2537 is at -5.070591 0.817536 3.443688 ESP Fit Center 2538 is at -4.998397 0.408103 3.443688 ESP Fit Center 2539 is at -4.790522 0.048054 3.443688 ESP Fit Center 2540 is at -4.472040 -0.219184 3.443688 ESP Fit Center 2541 is at -4.081365 -0.361378 3.443688 ESP Fit Center 2542 is at -3.665616 -0.361378 3.443688 ESP Fit Center 2543 is at -3.274940 -0.219184 3.443688 ESP Fit Center 2544 is at -2.956458 0.048054 3.443688 ESP Fit Center 2545 is at -5.313801 1.240449 3.139672 ESP Fit Center 2546 is at -5.374607 0.817536 3.139672 ESP Fit Center 2547 is at -5.313801 0.394622 3.139672 ESP Fit Center 2548 is at -5.136310 0.005971 3.139672 ESP Fit Center 2549 is at -4.856512 -0.316932 3.139672 ESP Fit Center 2550 is at -4.497077 -0.547928 3.139672 ESP Fit Center 2551 is at -4.087121 -0.668301 3.139672 ESP Fit Center 2552 is at -3.659859 -0.668301 3.139672 ESP Fit Center 2553 is at -3.249904 -0.547928 3.139672 ESP Fit Center 2554 is at -2.890468 -0.316932 3.139672 ESP Fit Center 2555 is at -2.610671 0.005971 3.139672 ESP Fit Center 2556 is at -5.553084 1.231518 2.775628 ESP Fit Center 2557 is at -5.603350 0.817536 2.775628 ESP Fit Center 2558 is at -5.553084 0.403553 2.775628 ESP Fit Center 2559 is at -5.405205 0.013630 2.775628 ESP Fit Center 2560 is at -5.168309 -0.329574 2.775628 ESP Fit Center 2561 is at -4.856163 -0.606111 2.775628 ESP Fit Center 2562 is at -4.486907 -0.799912 2.775628 ESP Fit Center 2563 is at -4.082002 -0.899712 2.775628 ESP Fit Center 2564 is at -3.664979 -0.899712 2.775628 ESP Fit Center 2565 is at -3.260073 -0.799912 2.775628 ESP Fit Center 2566 is at -2.890818 -0.606111 2.775628 ESP Fit Center 2567 is at -2.578671 -0.329574 2.775628 ESP Fit Center 2568 is at -5.698420 1.234064 2.369811 ESP Fit Center 2569 is at -5.745352 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2606 is at -3.813232 3.719348 3.139551 ESP Fit Center 2607 is at -4.228981 3.719348 3.139551 ESP Fit Center 2608 is at -4.619657 3.577154 3.139551 ESP Fit Center 2609 is at -4.938139 3.309916 3.139551 ESP Fit Center 2610 is at -5.146013 2.949867 3.139551 ESP Fit Center 2611 is at -5.218207 2.540435 3.139551 ESP Fit Center 2612 is at -5.146013 2.131002 3.139551 ESP Fit Center 2613 is at -3.397520 3.905898 2.835535 ESP Fit Center 2614 is at -3.807475 4.026272 2.835535 ESP Fit Center 2615 is at -4.234738 4.026272 2.835535 ESP Fit Center 2616 is at -4.644693 3.905898 2.835535 ESP Fit Center 2617 is at -5.004129 3.674903 2.835535 ESP Fit Center 2618 is at -5.283926 3.351999 2.835535 ESP Fit Center 2619 is at -5.461417 2.963348 2.835535 ESP Fit Center 2620 is at -5.522223 2.540435 2.835535 ESP Fit Center 2621 is at -5.461417 2.117521 2.835535 ESP Fit Center 2622 is at -3.038434 3.964082 2.471491 ESP Fit Center 2623 is at -3.407690 4.157882 2.471491 ESP Fit Center 2624 is at -3.812595 4.257682 2.471491 ESP Fit Center 2625 is at -4.229618 4.257682 2.471491 ESP Fit Center 2626 is at -4.634523 4.157882 2.471491 ESP Fit Center 2627 is at -5.003779 3.964082 2.471491 ESP Fit Center 2628 is at -5.315926 3.687544 2.471491 ESP Fit Center 2629 is at -5.552822 3.344341 2.471491 ESP Fit Center 2630 is at -5.700700 2.954417 2.471491 ESP Fit Center 2631 is at -5.750967 2.540435 2.471491 ESP Fit Center 2632 is at -5.700700 2.126452 2.471491 ESP Fit Center 2633 is at -2.854020 4.003915 2.065675 ESP Fit Center 2634 is at -3.208936 4.226924 2.065675 ESP Fit Center 2635 is at -3.604578 4.365365 2.065675 ESP Fit Center 2636 is at -4.021107 4.412296 2.065675 ESP Fit Center 2637 is at -4.437635 4.365365 2.065675 ESP Fit Center 2638 is at -4.833277 4.226924 2.065675 ESP Fit Center 2639 is at -5.188193 4.003915 2.065675 ESP Fit Center 2640 is at -5.484587 3.707521 2.065675 ESP Fit Center 2641 is at -5.707596 3.352605 2.065675 ESP Fit Center 2642 is at -5.846037 2.956963 2.065675 ESP Fit Center 2643 is at -5.892968 2.540435 2.065675 ESP Fit Center 2644 is at -5.846037 2.123906 2.065675 ESP Fit Center 2645 is at -5.707596 1.728264 2.065675 ESP Fit Center 2646 is at -3.121762 4.236778 1.638434 ESP Fit Center 2647 is at -3.507452 4.390451 1.638434 ESP Fit Center 2648 is at -3.917160 4.457619 1.638434 ESP Fit Center 2649 is at -4.331728 4.435142 1.638434 ESP Fit Center 2650 is at -4.731772 4.324070 1.638434 ESP Fit Center 2651 is at -5.098586 4.129597 1.638434 ESP Fit Center 2652 is at -5.415018 3.860818 1.638434 ESP Fit Center 2653 is at -5.666272 3.530298 1.638434 ESP Fit Center 2654 is at -5.840601 3.153494 1.638434 ESP Fit Center 2655 is at -5.929851 2.748023 1.638434 ESP Fit Center 2656 is at -5.929851 2.332846 1.638434 ESP Fit Center 2657 is at -5.840601 1.927376 1.638434 ESP Fit Center 2658 is at -3.604578 4.365365 1.211194 ESP Fit Center 2659 is at -4.021107 4.412296 1.211194 ESP Fit Center 2660 is at -4.437635 4.365365 1.211194 ESP Fit Center 2661 is at -4.833277 4.226924 1.211194 ESP Fit Center 2662 is at -5.188193 4.003915 1.211194 ESP Fit Center 2663 is at -5.484587 3.707521 1.211194 ESP Fit Center 2664 is at -5.707596 3.352605 1.211194 ESP Fit Center 2665 is at -5.846037 2.956963 1.211194 ESP Fit Center 2666 is at -5.892968 2.540435 1.211194 ESP Fit Center 2667 is at -5.846037 2.123906 1.211194 ESP Fit Center 2668 is at -4.229618 4.257682 0.805378 ESP Fit Center 2669 is at -4.634523 4.157882 0.805378 ESP Fit Center 2670 is at -5.003779 3.964082 0.805378 ESP Fit Center 2671 is at -5.315926 3.687544 0.805378 ESP Fit Center 2672 is at -5.552822 3.344341 0.805378 ESP Fit Center 2673 is at -5.700700 2.954417 0.805378 ESP Fit Center 2674 is at -5.750967 2.540435 0.805378 ESP Fit Center 2675 is at -5.700700 2.126452 0.805378 ESP Fit Center 2676 is at -4.644693 3.905898 0.441334 ESP Fit Center 2677 is at -5.004129 3.674903 0.441334 ESP Fit Center 2678 is at -5.283926 3.351999 0.441334 ESP Fit Center 2679 is at -5.461417 2.963348 0.441334 ESP Fit Center 2680 is at -5.522223 2.540435 0.441334 ESP Fit Center 2681 is at -5.461417 2.117521 0.441334 ESP Fit Center 2682 is at -4.938139 3.309916 0.137318 ESP Fit Center 2683 is at -5.146013 2.949867 0.137318 ESP Fit Center 2684 is at -5.218207 2.540435 0.137318 ESP Fit Center 2685 is at -3.125153 -3.608594 0.843228 ESP Fit Center 2686 is at -2.806671 -3.875832 0.843228 ESP Fit Center 2687 is at -2.415995 -4.018027 0.843228 ESP Fit Center 2688 is at -2.000247 -4.018027 0.843228 ESP Fit Center 2689 is at -3.648432 -3.262026 0.539212 ESP Fit Center 2690 is at -3.470940 -3.650678 0.539212 ESP Fit Center 2691 is at -3.191143 -3.973581 0.539212 ESP Fit Center 2692 is at -2.831707 -4.204576 0.539212 ESP Fit Center 2693 is at -2.421752 -4.324950 0.539212 ESP Fit Center 2694 is at -1.994490 -4.324950 0.539212 ESP Fit Center 2695 is at -1.584535 -4.204576 0.539212 ESP Fit Center 2696 is at -3.887714 -3.253095 0.175168 ESP Fit Center 2697 is at -3.739836 -3.643019 0.175168 ESP Fit Center 2698 is 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is at -2.918786 -4.622748 -0.657889 ESP Fit Center 2717 is at -2.518742 -4.733820 -0.657889 ESP Fit Center 2718 is at -2.104174 -4.756297 -0.657889 ESP Fit Center 2719 is at -1.694466 -4.689129 -0.657889 ESP Fit Center 2720 is at -4.033051 -3.255641 -1.085129 ESP Fit Center 2721 is at -3.894610 -3.651283 -1.085129 ESP Fit Center 2722 is at -3.671601 -4.006199 -1.085129 ESP Fit Center 2723 is at -3.375207 -4.302593 -1.085129 ESP Fit Center 2724 is at -3.020291 -4.525602 -1.085129 ESP Fit Center 2725 is at -2.624649 -4.664043 -1.085129 ESP Fit Center 2726 is at -2.208121 -4.710974 -1.085129 ESP Fit Center 2727 is at -1.791592 -4.664043 -1.085129 ESP Fit Center 2728 is at -1.395951 -4.525602 -1.085129 ESP Fit Center 2729 is at -3.887714 -3.253095 -1.490945 ESP Fit Center 2730 is at -3.739836 -3.643019 -1.490945 ESP Fit Center 2731 is at -3.502940 -3.986222 -1.490945 ESP Fit Center 2732 is at -3.190793 -4.262760 -1.490945 ESP Fit Center 2733 is at -2.821538 -4.456560 -1.490945 ESP Fit Center 2734 is at -2.416632 -4.556360 -1.490945 ESP Fit Center 2735 is at -1.999609 -4.556360 -1.490945 ESP Fit Center 2736 is at -1.594704 -4.456560 -1.490945 ESP Fit Center 2737 is at -3.709237 -2.839113 -1.854989 ESP Fit Center 2738 is at -3.648432 -3.262026 -1.854989 ESP Fit Center 2739 is at -3.470940 -3.650678 -1.854989 ESP Fit Center 2740 is at -3.191143 -3.973581 -1.854989 ESP Fit Center 2741 is at -2.831707 -4.204576 -1.854989 ESP Fit Center 2742 is at -2.421752 -4.324950 -1.854989 ESP Fit Center 2743 is at -1.994490 -4.324950 -1.854989 ESP Fit Center 2744 is at -1.584535 -4.204576 -1.854989 ESP Fit Center 2745 is at -1.225099 -3.973581 -1.854989 ESP Fit Center 2746 is at -3.405221 -2.839113 -2.159005 ESP Fit Center 2747 is at -3.333027 -3.248545 -2.159005 ESP Fit Center 2748 is at -3.125153 -3.608594 -2.159005 ESP Fit Center 2749 is at -2.806671 -3.875832 -2.159005 ESP Fit Center 2750 is at -2.415995 -4.018027 -2.159005 ESP Fit Center 2751 is at -2.000247 -4.018027 -2.159005 ESP Fit Center 2752 is at -1.609571 -3.875832 -2.159005 ESP Fit Center 2753 is at -1.291089 -3.608594 -2.159005 ESP Fit Center 2754 is at -3.041178 -2.839113 -2.387749 ESP Fit Center 2755 is at -2.929569 -3.255641 -2.387749 ESP Fit Center 2756 is at -2.624649 -3.560561 -2.387749 ESP Fit Center 2757 is at -2.208121 -3.672170 -2.387749 ESP Fit Center 2758 is at -1.791592 -3.560561 -2.387749 ESP Fit Center 2759 is at -2.421741 -3.209114 -2.529750 ESP Fit Center 2760 is at -1.994501 -3.209114 -2.529750 ESP Fit Center 2761 is at -0.010391 1.422698 2.164556 ESP Fit Center 2762 is at -0.224011 1.792699 2.164556 ESP Fit Center 2763 is at 0.395426 1.422698 2.022555 ESP Fit Center 2764 is at 0.283817 1.839226 2.022555 ESP Fit Center 2765 is at -0.021103 2.144146 2.022555 ESP Fit Center 2766 is at -0.437631 2.255755 2.022555 ESP Fit Center 2767 is at 0.759469 1.422698 1.793811 ESP Fit Center 2768 is at 0.687275 1.832130 1.793811 ESP Fit Center 2769 is at 0.479401 2.192179 1.793811 ESP Fit Center 2770 is at 0.160919 2.459417 1.793811 ESP Fit Center 2771 is at -0.229757 2.601612 1.793811 ESP Fit Center 2772 is at -0.645505 2.601612 1.793811 ESP Fit Center 2773 is at 1.002680 1.845611 1.489795 ESP Fit Center 2774 is at 0.825188 2.234263 1.489795 ESP Fit Center 2775 is at 0.545391 2.557166 1.489795 ESP Fit Center 2776 is at 0.185955 2.788161 1.489795 ESP Fit Center 2777 is at -0.224000 2.908535 1.489795 ESP Fit Center 2778 is at -0.651262 2.908535 1.489795 ESP Fit Center 2779 is at 1.094084 2.226604 1.125751 ESP Fit Center 2780 is at 0.857188 2.569807 1.125751 ESP Fit Center 2781 is at 0.545042 2.846345 1.125751 ESP Fit Center 2782 is at 0.175786 3.040145 1.125751 ESP Fit Center 2783 is at -0.229120 3.139945 1.125751 ESP Fit Center 2784 is at -0.646143 3.139945 1.125751 ESP Fit Center 2785 is at 1.025849 2.589784 0.719935 ESP Fit Center 2786 is at 0.729456 2.886178 0.719935 ESP Fit Center 2787 is at 0.374539 3.109187 0.719935 ESP Fit Center 2788 is at -0.021103 3.247628 0.719935 ESP Fit Center 2789 is at -0.437631 3.294559 0.719935 ESP Fit Center 2790 is at 0.805351 2.886049 0.292695 ESP Fit Center 2791 is at 0.461713 3.119041 0.292695 ESP Fit Center 2792 is at 0.076023 3.272714 0.292695 ESP Fit Center 2793 is at -0.333684 3.339882 0.292695 ESP Fit Center 2794 is at 0.729456 2.886178 -0.134546 ESP Fit Center 2795 is at 0.374539 3.109187 -0.134546 ESP Fit Center 2796 is at -0.021103 3.247628 -0.134546 ESP Fit Center 2797 is at 0.175786 3.040145 -0.540362 ESP Fit Center 2798 is at 0.185955 2.788161 -0.904406 ESP Fit Center 2799 is at 1.164750 0.350877 2.381449 ESP Fit Center 2800 is at 0.864298 0.050426 2.381449 ESP Fit Center 2801 is at 1.783552 0.821771 2.204647 ESP Fit Center 2802 is at 1.366796 0.821771 2.204647 ESP Fit Center 2803 is at 0.975174 0.679232 2.204647 ESP Fit Center 2804 is at 0.655920 0.411347 2.204647 ESP Fit Center 2805 is at 2.284912 1.009734 1.964693 ESP Fit Center 2806 is at 1.889043 1.150425 1.964693 ESP Fit Center 2807 is at 1.469897 1.179096 1.964693 ESP Fit Center 2808 is at 1.058558 1.093618 1.964693 ESP Fit Center 2809 is at 0.685535 0.900333 1.964693 ESP Fit Center 2810 is at 1.047884 1.401272 1.668877 ESP Fit Center 2811 is at 2.303369 -2.048145 -1.416504 ESP Fit Center 2812 is at 2.673054 -1.834707 -1.416504 ESP Fit Center 2813 is at 2.983552 -1.541768 -1.416504 ESP Fit Center 2814 is at 1.889043 -1.870422 -1.712320 ESP Fit Center 2815 is at 2.284912 -1.729730 -1.712320 ESP Fit Center 2816 is at 2.628142 -1.487452 -1.712320 ESP Fit Center 2817 is at 1.366796 -1.541768 -1.952275 ESP Fit Center 2818 is at 1.783552 -1.541768 -1.952275 ESP Fit Center 2819 is at 2.175174 -1.399229 -1.952275 ESP Fit Center 2820 is at 1.164750 -1.070874 -2.129076 ESP Fit Center 2821 is at 1.575174 -1.180847 -2.129076 ESP Fit Center 2822 is at 1.985598 -1.070874 -2.129076 ESP Fit Center 2823 is at 1.366796 -0.720919 -2.237352 ESP Fit Center 2824 is at -2.467353 1.872020 4.047784 ESP Fit Center 2825 is at -2.040113 1.872020 3.999645 ESP Fit Center 2826 is at -2.253733 2.242021 3.999645 ESP Fit Center 2827 is at -2.680973 2.242021 3.999645 ESP Fit Center 2828 is at -2.894594 1.872020 3.999645 ESP Fit Center 2829 is at -2.680973 1.502019 3.999645 ESP Fit Center 2830 is at -2.253733 1.502019 3.999645 ESP Fit Center 2831 is at -1.634297 1.872020 3.857644 ESP Fit Center 2832 is at -1.745905 2.288549 3.857644 ESP Fit Center 2833 is at -2.050825 2.593468 3.857644 ESP Fit Center 2834 is at -2.467353 2.705077 3.857644 ESP Fit Center 2835 is at -2.883882 2.593468 3.857644 ESP Fit Center 2836 is at -2.883882 1.150572 3.857644 ESP Fit Center 2837 is at -2.467353 1.038963 3.857644 ESP Fit Center 2838 is at -2.050825 1.150572 3.857644 ESP Fit Center 2839 is at -1.745905 1.455492 3.857644 ESP Fit Center 2840 is at -1.270253 1.872020 3.628900 ESP Fit Center 2841 is at -1.342447 2.281453 3.628900 ESP Fit Center 2842 is at -1.550321 2.641501 3.628900 ESP Fit Center 2843 is at -1.868803 2.908739 3.628900 ESP Fit Center 2844 is at -2.259479 3.050934 3.628900 ESP Fit Center 2845 is at -2.675228 3.050934 3.628900 ESP Fit Center 2846 is at -3.065904 2.908739 3.628900 ESP Fit Center 2847 is at -2.675228 0.693106 3.628900 ESP Fit Center 2848 is at -2.259479 0.693106 3.628900 ESP Fit Center 2849 is at -1.868803 0.835301 3.628900 ESP Fit Center 2850 is at -1.550321 1.102539 3.628900 ESP Fit Center 2851 is at -1.342447 1.462588 3.628900 ESP Fit Center 2852 is at -0.966237 1.872020 3.324884 ESP Fit Center 2853 is at -1.027043 2.294933 3.324884 ESP Fit Center 2854 is at -1.204534 2.683585 3.324884 ESP Fit Center 2855 is at -1.484331 3.006488 3.324884 ESP Fit Center 2856 is at -1.843767 3.237484 3.324884 ESP Fit Center 2857 is at -2.253722 3.357857 3.324884 ESP Fit Center 2858 is at -2.680984 3.357857 3.324884 ESP Fit Center 2859 is at -2.253722 0.386183 3.324884 ESP Fit Center 2860 is at -1.843767 0.506557 3.324884 ESP Fit Center 2861 is at -1.484331 0.737552 3.324884 ESP Fit Center 2862 is at -1.204534 1.060455 3.324884 ESP Fit Center 2863 is at -1.027043 1.449107 3.324884 ESP Fit Center 2864 is at -0.737493 1.872020 2.960840 ESP Fit Center 2865 is at -0.787760 2.286003 2.960840 ESP Fit Center 2866 is at -0.935638 2.675926 2.960840 ESP Fit Center 2867 is at -1.172534 3.019130 2.960840 ESP Fit Center 2868 is at -1.484681 3.295667 2.960840 ESP Fit Center 2869 is at -1.853936 3.489468 2.960840 ESP Fit Center 2870 is at -2.258842 3.589268 2.960840 ESP Fit Center 2871 is at -2.675865 3.589268 2.960840 ESP Fit Center 2872 is at -1.853936 0.254573 2.960840 ESP Fit Center 2873 is at -1.484681 0.448373 2.960840 ESP Fit Center 2874 is at -1.172534 0.724911 2.960840 ESP Fit Center 2875 is at -0.935638 1.068114 2.960840 ESP Fit Center 2876 is at -0.787760 1.458037 2.960840 ESP Fit Center 2877 is at -0.595492 1.872020 2.555024 ESP Fit Center 2878 is at -0.642423 2.288549 2.555024 ESP Fit Center 2879 is at -0.780864 2.684190 2.555024 ESP Fit Center 2880 is at -1.003873 3.039107 2.555024 ESP Fit Center 2881 is at -1.300267 3.335500 2.555024 ESP Fit Center 2882 is at -1.655183 3.558509 2.555024 ESP Fit Center 2883 is at -2.050825 3.696950 2.555024 ESP Fit Center 2884 is at -2.467353 3.743882 2.555024 ESP Fit Center 2885 is at -1.655183 0.185531 2.555024 ESP Fit Center 2886 is at -1.300267 0.408540 2.555024 ESP Fit Center 2887 is at -1.003873 0.704934 2.555024 ESP Fit Center 2888 is at -0.780864 1.059850 2.555024 ESP Fit Center 2889 is at -0.642423 1.455492 2.555024 ESP Fit Center 2890 is at -0.592242 2.284763 2.127784 ESP Fit Center 2891 is at -0.724809 2.678207 2.127784 ESP Fit Center 2892 is at -0.938855 3.033955 2.127784 ESP Fit Center 2893 is at -1.224372 3.335371 2.127784 ESP Fit Center 2894 is at -1.568009 3.568363 2.127784 ESP Fit Center 2895 is at -1.953699 3.722036 2.127784 ESP Fit Center 2896 is at -2.363407 3.789204 2.127784 ESP Fit Center 2897 is at -0.780864 2.684190 1.700543 ESP Fit Center 2898 is at -1.003873 3.039107 1.700543 ESP Fit Center 2899 is at -1.300267 3.335500 1.700543 ESP Fit Center 2900 is at -1.655183 3.558509 1.700543 ESP Fit Center 2901 is at -2.050825 3.696950 1.700543 ESP Fit Center 2902 is at -2.453961 4.036828 1.310427 ESP Fit Center 2903 is at -2.870489 4.148436 1.310427 ESP Fit Center 2904 is at -2.271939 4.352099 1.081684 ESP Fit Center 2905 is at -2.662615 4.494293 1.081684 ESP Fit Center 2906 is at -3.078363 4.494293 1.081684 ESP Fit Center 2907 is at -3.469039 4.352099 1.081684 ESP Fit Center 2908 is at -1.887467 4.449847 0.777668 ESP Fit Center 2909 is at -2.246903 4.680843 0.777668 ESP Fit Center 2910 is at -2.656858 4.801217 0.777668 ESP Fit Center 2911 is at -3.084120 4.801217 0.777668 ESP Fit Center 2912 is at -3.494075 4.680843 0.777668 ESP Fit Center 2913 is at -3.853511 4.449847 0.777668 ESP Fit Center 2914 is at -1.887816 4.739026 0.413624 ESP Fit Center 2915 is at -2.257072 4.932827 0.413624 ESP Fit Center 2916 is at -2.661977 5.032627 0.413624 ESP Fit Center 2917 is at -3.079001 5.032627 0.413624 ESP Fit Center 2918 is at -3.483906 4.932827 0.413624 ESP Fit Center 2919 is at -3.853162 4.739026 0.413624 ESP Fit Center 2920 is at -4.165308 4.462489 0.413624 ESP Fit Center 2921 is at -4.402204 4.119285 0.413624 ESP Fit Center 2922 is at -1.703402 4.778860 0.007807 ESP Fit Center 2923 is at -2.058319 5.001868 0.007807 ESP Fit Center 2924 is at -2.453961 5.140309 0.007807 ESP Fit Center 2925 is at -2.870489 5.187241 0.007807 ESP Fit Center 2926 is at -3.287017 5.140309 0.007807 ESP Fit Center 2927 is at -3.682659 5.001868 0.007807 ESP Fit Center 2928 is at -4.037576 4.778860 0.007807 ESP Fit Center 2929 is at -4.333969 4.482466 0.007807 ESP Fit Center 2930 is at -4.556978 4.127550 0.007807 ESP Fit Center 2931 is at -4.695419 3.731908 0.007807 ESP Fit Center 2932 is at -4.742351 3.315379 0.007807 ESP Fit Center 2933 is at -1.627507 4.778730 -0.419433 ESP Fit Center 2934 is at -1.971145 5.011722 -0.419433 ESP Fit Center 2935 is at -2.356835 5.165395 -0.419433 ESP Fit Center 2936 is at -2.766542 5.232563 -0.419433 ESP Fit Center 2937 is at -3.181110 5.210086 -0.419433 ESP Fit Center 2938 is at -3.581154 5.099015 -0.419433 ESP Fit Center 2939 is at -3.947968 4.904542 -0.419433 ESP Fit Center 2940 is at -4.264400 4.635762 -0.419433 ESP Fit Center 2941 is at -4.515655 4.305243 -0.419433 ESP Fit Center 2942 is at -4.689983 3.928438 -0.419433 ESP Fit Center 2943 is at -4.779234 3.522968 -0.419433 ESP Fit Center 2944 is at -4.779234 3.107791 -0.419433 ESP Fit Center 2945 is at -1.703402 4.778860 -0.846673 ESP Fit Center 2946 is at -2.058319 5.001868 -0.846673 ESP Fit Center 2947 is at -2.453961 5.140309 -0.846673 ESP Fit Center 2948 is at -2.870489 5.187241 -0.846673 ESP Fit Center 2949 is at -3.287017 5.140309 -0.846673 ESP Fit Center 2950 is at -3.682659 5.001868 -0.846673 ESP Fit Center 2951 is at -4.037576 4.778860 -0.846673 ESP Fit Center 2952 is at -4.333969 4.482466 -0.846673 ESP Fit Center 2953 is at -4.556978 4.127550 -0.846673 ESP Fit Center 2954 is at -4.695419 3.731908 -0.846673 ESP Fit Center 2955 is at -4.742351 3.315379 -0.846673 ESP Fit Center 2956 is at -1.887816 4.739026 -1.252490 ESP Fit Center 2957 is at -2.257072 4.932827 -1.252490 ESP Fit Center 2958 is at -2.661977 5.032627 -1.252490 ESP Fit Center 2959 is at -3.079001 5.032627 -1.252490 ESP Fit Center 2960 is at -3.483906 4.932827 -1.252490 ESP Fit Center 2961 is at -3.853162 4.739026 -1.252490 ESP Fit Center 2962 is at -4.165308 4.462489 -1.252490 ESP Fit Center 2963 is at -4.402204 4.119285 -1.252490 ESP Fit Center 2964 is at -4.550083 3.729362 -1.252490 ESP Fit Center 2965 is at -4.600349 3.315379 -1.252490 ESP Fit Center 2966 is at -4.550083 2.901397 -1.252490 ESP Fit Center 2967 is at -1.887467 4.449847 -1.616533 ESP Fit Center 2968 is at -2.246903 4.680843 -1.616533 ESP Fit Center 2969 is at -2.656858 4.801217 -1.616533 ESP Fit Center 2970 is at -3.084120 4.801217 -1.616533 ESP Fit Center 2971 is at -3.494075 4.680843 -1.616533 ESP Fit Center 2972 is at -3.853511 4.449847 -1.616533 ESP Fit Center 2973 is at -4.133309 4.126944 -1.616533 ESP Fit Center 2974 is at -4.310800 3.738293 -1.616533 ESP Fit Center 2975 is at -4.371606 3.315379 -1.616533 ESP Fit Center 2976 is at -4.310800 2.892466 -1.616533 ESP Fit Center 2977 is at -2.271939 4.352099 -1.920549 ESP Fit Center 2978 is at -2.662615 4.494293 -1.920549 ESP Fit Center 2979 is at -3.078363 4.494293 -1.920549 ESP Fit Center 2980 is at -3.469039 4.352099 -1.920549 ESP Fit Center 2981 is at -3.787521 4.084861 -1.920549 ESP Fit Center 2982 is at -3.995395 3.724812 -1.920549 ESP Fit Center 2983 is at -4.067589 3.315379 -1.920549 ESP Fit Center 2984 is at -3.995395 2.905947 -1.920549 ESP Fit Center 2985 is at -2.453961 4.036828 -2.149293 ESP Fit Center 2986 is at -2.870489 4.148436 -2.149293 ESP Fit Center 2987 is at -3.287017 4.036828 -2.149293 ESP Fit Center 2988 is at -3.591937 3.731908 -2.149293 ESP Fit Center 2989 is at -3.703546 3.315379 -2.149293 ESP Fit Center 2990 is at -3.084109 3.685380 -2.291294 ESP Fit Center 2991 is at 2.382585 1.092750 1.872536 ESP Fit Center 2992 is at 2.174207 1.552678 1.764259 ESP Fit Center 2993 is at 1.763783 1.442705 1.764259 ESP Fit Center 2994 is at 2.382585 1.913598 1.587458 ESP Fit Center 2995 is at 1.965829 1.913598 1.587458 ESP Fit Center 2996 is at 1.574207 1.771060 1.587458 ESP Fit Center 2997 is at 2.068930 2.270923 1.347504 ESP Fit Center 2998 is at 1.657592 2.185446 1.347504 ESP Fit Center 2999 is at 1.284568 1.992161 1.347504 ESP Fit Center 3000 is at 2.067308 2.567225 1.051687 ESP Fit Center 3001 is at 1.646918 2.493099 1.051687 ESP Fit Center 3002 is at 1.254954 2.324023 1.051687 ESP Fit Center 3003 is at 2.068935 2.807622 0.708997 ESP Fit Center 3004 is at 1.653236 2.743940 0.708997 ESP Fit Center 3005 is at 1.258865 2.597881 0.708997 ESP Fit Center 3006 is at 2.281517 2.984537 0.329846 ESP Fit Center 3007 is at 1.853250 2.964136 0.329846 ESP Fit Center 3008 is at 1.436583 2.863054 0.329846 ESP Fit Center 3009 is at 1.046576 2.684944 0.329846 ESP Fit Center 3010 is at 1.648270 3.036109 -0.074247 ESP Fit Center 3011 is at 2.896068 -1.217252 -1.691003 ESP Fit Center 3012 is at 3.273638 -1.032045 -1.691003 ESP Fit Center 3013 is at 2.493461 -1.078746 -2.033693 ESP Fit Center 3014 is at 2.902402 -0.956317 -2.033693 ESP Fit Center 3015 is at 3.272087 -0.742880 -2.033693 ESP Fit Center 3016 is at 0.977525 -0.241744 -2.329509 ESP Fit Center 3017 is at 1.284568 -0.528502 -2.329509 ESP Fit Center 3018 is at 1.657592 -0.721788 -2.329509 ESP Fit Center 3019 is at 2.068930 -0.807265 -2.329509 ESP Fit Center 3020 is at 2.488077 -0.778594 -2.329509 ESP Fit Center 3021 is at 2.883945 -0.637903 -2.329509 ESP Fit Center 3022 is at 3.227175 -0.395624 -2.329509 ESP Fit Center 3023 is at 1.254954 -0.039516 -2.569464 ESP Fit Center 3024 is at 1.574207 -0.307401 -2.569464 ESP Fit Center 3025 is at 1.965829 -0.449940 -2.569464 ESP Fit Center 3026 is at 2.382585 -0.449940 -2.569464 ESP Fit Center 3027 is at 2.774207 -0.307401 -2.569464 ESP Fit Center 3028 is at 3.093461 -0.039516 -2.569464 ESP Fit Center 3029 is at 2.995056 0.731829 -2.746265 ESP Fit Center 3030 is at 1.463332 0.321405 -2.746265 ESP Fit Center 3031 is at 1.763783 0.020954 -2.746265 ESP Fit Center 3032 is at 2.174207 -0.089019 -2.746265 ESP Fit Center 3033 is at 2.584631 0.020954 -2.746265 ESP Fit Center 3034 is at 2.885083 0.321405 -2.746265 ESP Fit Center 3035 is at 2.590963 0.731829 -2.854541 ESP Fit Center 3036 is at 1.965829 0.370908 -2.854541 ESP Fit Center 3037 is at 2.382585 0.370908 -2.854541 ESP Fit Center 3038 is at 2.174207 0.731829 -2.891003 ESP Fit Center 3039 is at 3.119387 1.712266 1.930136 ESP Fit Center 3040 is at 2.818935 1.411814 1.930136 ESP Fit Center 3041 is at 3.738189 2.183159 1.753335 ESP Fit Center 3042 is at 3.321433 2.183159 1.753335 ESP Fit Center 3043 is at 2.929811 2.040621 1.753335 ESP Fit Center 3044 is at 2.610557 1.772735 1.753335 ESP Fit Center 3045 is at 4.239549 2.371122 1.513381 ESP Fit Center 3046 is at 3.843680 2.511814 1.513381 ESP Fit Center 3047 is at 3.424534 2.540484 1.513381 ESP Fit Center 3048 is at 3.013195 2.455007 1.513381 ESP Fit Center 3049 is at 2.640172 2.261722 1.513381 ESP Fit Center 3050 is at 3.422911 2.836786 1.217564 ESP Fit Center 3051 is at 3.002521 2.762660 1.217564 ESP Fit Center 3052 is at 2.610557 2.593584 1.217564 ESP Fit Center 3053 is at 2.614469 2.867442 0.874874 ESP Fit Center 3054 is at 2.402180 2.954505 0.495722 ESP Fit Center 3055 is at 3.424538 -1.074403 -1.525126 ESP Fit Center 3056 is at 3.422911 -0.834006 -1.867816 ESP Fit Center 3057 is at 3.849064 -0.809185 -1.867816 ESP Fit Center 3058 is at 4.258006 -0.686756 -1.867816 ESP Fit Center 3059 is at 4.627691 -0.473319 -1.867816 ESP Fit Center 3060 is at 4.938189 -0.180379 -1.867816 ESP Fit Center 3061 is at 3.424534 -0.537704 -2.163633 ESP Fit Center 3062 is at 3.843680 -0.509033 -2.163633 ESP Fit Center 3063 is at 4.239549 -0.368342 -2.163633 ESP Fit Center 3064 is at 4.582779 -0.126063 -2.163633 ESP Fit Center 3065 is at 3.321433 -0.180379 -2.403587 ESP Fit Center 3066 is at 3.738189 -0.180379 -2.403587 ESP Fit Center 3067 is at 4.129811 -0.037840 -2.403587 ESP Fit Center 3068 is at 3.529811 0.180542 -2.580388 ESP Fit Center 3069 is at 4.499601 0.507994 2.827350 ESP Fit Center 3070 is at 5.112072 0.147073 2.719073 ESP Fit Center 3071 is at 5.002099 0.557497 2.719073 ESP Fit Center 3072 is at 4.701648 0.857949 2.719073 ESP Fit Center 3073 is at 4.291223 0.967921 2.719073 ESP Fit Center 3074 is at 3.880799 0.857949 2.719073 ESP Fit Center 3075 is at 5.491223 0.147073 2.542272 ESP Fit Center 3076 is at 5.418855 0.557497 2.542272 ESP Fit Center 3077 is at 5.210477 0.918418 2.542272 ESP Fit Center 3078 is at 4.891223 1.186304 2.542272 ESP Fit Center 3079 is at 4.499601 1.328842 2.542272 ESP Fit Center 3080 is at 4.082846 1.328842 2.542272 ESP Fit Center 3081 is at 3.691223 1.186304 2.542272 ESP Fit Center 3082 is at 3.371970 0.918418 2.542272 ESP Fit Center 3083 is at 5.344192 1.274527 2.302318 ESP Fit Center 3084 is at 5.000961 1.516805 2.302318 ESP Fit Center 3085 is at 4.605093 1.657497 2.302318 ESP Fit Center 3086 is at 4.185947 1.686167 2.302318 ESP Fit Center 3087 is at 3.774608 1.600690 2.302318 ESP Fit Center 3088 is at 3.401584 1.407405 2.302318 ESP Fit Center 3089 is at 3.094541 1.120646 2.302318 ESP Fit Center 3090 is at 5.019419 1.835220 2.006501 ESP Fit Center 3091 is at 4.610477 1.957649 2.006501 ESP Fit Center 3092 is at 4.184324 1.982469 2.006501 ESP Fit Center 3093 is at 3.763934 1.908343 2.006501 ESP Fit Center 3094 is at 3.371970 1.739267 2.006501 ESP Fit Center 3095 is at 3.029564 1.484354 2.006501 ESP Fit Center 3096 is at 2.755174 1.157349 2.006501 ESP Fit Center 3097 is at 5.013084 2.096154 1.663811 ESP Fit Center 3098 is at 4.605960 2.201566 1.663811 ESP Fit Center 3099 is at 4.185951 2.222866 1.663811 ESP Fit Center 3100 is at 5.764866 -1.700816 0.047055 ESP Fit Center 3101 is at 6.071137 -1.407990 0.047055 ESP Fit Center 3102 is at 5.599404 -1.690009 -0.357037 ESP Fit Center 3103 is at 5.923434 -1.409236 -0.357037 ESP Fit Center 3104 is at 5.390654 -1.616801 -0.736189 ESP Fit Center 3105 is at 5.723214 -1.359380 -0.736189 ESP Fit Center 3106 is at 5.997148 -1.040286 -0.736189 ESP Fit Center 3107 is at 4.610477 -1.663503 -1.078879 ESP Fit Center 3108 is at 5.019419 -1.541073 -1.078879 ESP Fit Center 3109 is at 5.389103 -1.327636 -1.078879 ESP Fit Center 3110 is at 5.699601 -1.034696 -1.078879 ESP Fit Center 3111 is at 5.934173 -0.678047 -1.078879 ESP Fit Center 3112 is at 6.080173 -0.276916 -1.078879 ESP Fit Center 3113 is at 5.833914 0.147073 -1.374696 ESP Fit Center 3114 is at 3.774608 -1.306544 -1.374696 ESP Fit Center 3115 is at 4.185947 -1.392021 -1.374696 ESP Fit Center 3116 is at 4.605093 -1.363350 -1.374696 ESP Fit Center 3117 is at 5.000961 -1.222659 -1.374696 ESP Fit Center 3118 is at 5.344192 -0.980380 -1.374696 ESP Fit Center 3119 is at 5.609328 -0.654484 -1.374696 ESP Fit Center 3120 is at 5.776707 -0.269140 -1.374696 ESP Fit Center 3121 is at 5.491223 0.147073 -1.614650 ESP Fit Center 3122 is at 4.082846 -1.034696 -1.614650 ESP Fit Center 3123 is at 4.499601 -1.034696 -1.614650 ESP Fit Center 3124 is at 4.891223 -0.892157 -1.614650 ESP Fit Center 3125 is at 5.210477 -0.624272 -1.614650 ESP Fit Center 3126 is at 5.418855 -0.263351 -1.614650 ESP Fit Center 3127 is at 4.701648 -0.563802 -1.791451 ESP Fit Center 3128 is at 5.002099 -0.263351 -1.791451 ESP Fit Center 3129 is at 3.698066 -0.949180 3.464552 ESP Fit Center 3130 is at 3.906444 -0.588259 3.428091 ESP Fit Center 3131 is at 3.489689 -0.588259 3.428091 ESP Fit Center 3132 is at 3.281311 -0.949180 3.428091 ESP Fit Center 3133 is at 3.489689 -1.310101 3.428091 ESP Fit Center 3134 is at 4.408942 -0.538756 3.319815 ESP Fit Center 3135 is at 4.108490 -0.238304 3.319815 ESP Fit Center 3136 is at 3.698066 -0.128332 3.319815 ESP Fit Center 3137 is at 3.287642 -0.238304 3.319815 ESP Fit Center 3138 is at 2.987191 -0.538756 3.319815 ESP Fit Center 3139 is at 2.877218 -0.949180 3.319815 ESP Fit Center 3140 is at 2.987191 -1.359604 3.319815 ESP Fit Center 3141 is at 3.287642 -1.660055 3.319815 ESP Fit Center 3142 is at 4.617320 -0.177835 3.143013 ESP Fit Center 3143 is at 4.298066 0.090051 3.143013 ESP Fit Center 3144 is at 3.906444 0.232589 3.143013 ESP Fit Center 3145 is at 3.489689 0.232589 3.143013 ESP Fit Center 3146 is at 3.098066 0.090051 3.143013 ESP Fit Center 3147 is at 2.778813 -0.177835 3.143013 ESP Fit Center 3148 is at 3.098066 -1.988410 3.143013 ESP Fit Center 3149 is at 5.016171 -0.147623 2.903059 ESP Fit Center 3150 is at 4.751034 0.178274 2.903059 ESP Fit Center 3151 is at 4.407804 0.420552 2.903059 ESP Fit Center 3152 is at 4.011936 0.561244 2.903059 ESP Fit Center 3153 is at 3.592789 0.589914 2.903059 ESP Fit Center 3154 is at 3.181451 0.504437 2.903059 ESP Fit Center 3155 is at 2.808427 0.311152 2.903059 ESP Fit Center 3156 is at 5.341016 -0.124060 2.607243 ESP Fit Center 3157 is at 3.170777 0.812090 2.607243 ESP Fit Center 3158 is at 2.778813 0.643013 2.607243 ESP Fit Center 3159 is at 2.782724 0.916872 2.264552 ESP Fit Center 3160 is at 3.698066 -3.349180 1.064552 ESP Fit Center 3161 is at 3.592027 -3.310339 0.647797 ESP Fit Center 3162 is at 4.015332 -3.291328 0.647797 ESP Fit Center 3163 is at 3.805376 -3.201888 0.243704 ESP Fit Center 3164 is at 4.229765 -3.140870 0.243704 ESP Fit Center 3165 is at 4.634936 -3.000639 0.243704 ESP Fit Center 3166 is at 5.006247 -2.786262 0.243704 ESP Fit Center 3167 is at 5.330276 -2.505489 0.243704 ESP Fit Center 3168 is at 5.595314 -2.168467 0.243704 ESP Fit Center 3169 is at 5.791780 -1.787376 0.243704 ESP Fit Center 3170 is at 3.592794 -3.024973 -0.135448 ESP Fit Center 3171 is at 4.012803 -3.003673 -0.135448 ESP Fit Center 3172 is at 4.419927 -2.898261 -0.135448 ESP Fit Center 3173 is at 4.797497 -2.713054 -0.135448 ESP Fit Center 3174 is at 5.130057 -2.455633 -0.135448 ESP Fit Center 3175 is at 5.403991 -2.136539 -0.135448 ESP Fit Center 3176 is at 5.608084 -1.768833 -0.135448 ESP Fit Center 3177 is at 3.591167 -2.784576 -0.478138 ESP Fit Center 3178 is at 4.017320 -2.759756 -0.478138 ESP Fit Center 3179 is at 4.426262 -2.637326 -0.478138 ESP Fit Center 3180 is at 4.795946 -2.423889 -0.478138 ESP Fit Center 3181 is at 5.106444 -2.130949 -0.478138 ESP Fit Center 3182 is at 3.592789 -2.488274 -0.773954 ESP Fit Center 3183 is at 4.011936 -2.459603 -0.773954 ESP Fit Center 3184 is at 4.407804 -2.318912 -0.773954 ESP Fit Center 3185 is at 4.751034 -2.076634 -0.773954 ESP Fit Center 3186 is at 3.489689 -2.130949 -1.013908 ESP Fit Center 3187 is at 3.906444 -2.130949 -1.013908 ESP Fit Center 3188 is at 4.298066 -1.988410 -1.013908 ESP Fit Center 3189 is at 4.617320 -1.720525 -1.013908 ESP Fit Center 3190 is at 3.698066 -1.770028 -1.190710 ESP Fit Center 3191 is at 4.108490 -1.660055 -1.190710 ESP Fit Center 3192 is at 3.489689 -1.310101 -1.298986 ESP Fit Center 3193 is at 2.349984 -1.212876 3.307027 ESP Fit Center 3194 is at 2.766739 -1.212876 3.270565 ESP Fit Center 3195 is at 2.558361 -0.851955 3.270565 ESP Fit Center 3196 is at 2.141606 -0.851955 3.270565 ESP Fit Center 3197 is at 1.933228 -1.212876 3.270565 ESP Fit Center 3198 is at 2.141606 -1.573797 3.270565 ESP Fit Center 3199 is at 2.558361 -1.573797 3.270565 ESP Fit Center 3200 is at 2.349984 -0.392028 3.162289 ESP Fit Center 3201 is at 1.939559 -0.502001 3.162289 ESP Fit Center 3202 is at 1.639108 -0.802452 3.162289 ESP Fit Center 3203 is at 1.529135 -1.212876 3.162289 ESP Fit Center 3204 is at 2.760408 -1.923752 3.162289 ESP Fit Center 3205 is at 2.558361 -0.031107 2.985487 ESP Fit Center 3206 is at 2.141606 -0.031107 2.985487 ESP Fit Center 3207 is at 1.749984 -0.173646 2.985487 ESP Fit Center 3208 is at 1.430730 -0.441531 2.985487 ESP Fit Center 3209 is at 1.222352 -0.802452 2.985487 ESP Fit Center 3210 is at 1.149984 -1.212876 2.985487 ESP Fit Center 3211 is at 2.949984 -2.252107 2.985487 ESP Fit Center 3212 is at 2.244707 0.326218 2.745533 ESP Fit Center 3213 is at 1.833368 0.240741 2.745533 ESP Fit Center 3214 is at 1.460344 0.047455 2.745533 ESP Fit Center 3215 is at 1.153301 -0.239303 2.745533 ESP Fit Center 3216 is at 0.935011 -0.598267 2.745533 ESP Fit Center 3217 is at 0.821662 -1.002813 2.745533 ESP Fit Center 3218 is at 2.243084 0.622520 2.449717 ESP Fit Center 3219 is at 1.822694 0.548394 2.449717 ESP Fit Center 3220 is at 1.430730 0.379317 2.449717 ESP Fit Center 3221 is at 1.088324 0.124405 2.449717 ESP Fit Center 3222 is at 0.813934 -0.202600 2.449717 ESP Fit Center 3223 is at 0.622352 -0.584070 2.449717 ESP Fit Center 3224 is at 0.523908 -0.999438 2.449717 ESP Fit Center 3225 is at 2.244711 0.862917 2.107027 ESP Fit Center 3226 is at 3.170832 -3.468138 0.907027 ESP Fit Center 3227 is at 3.080357 -3.460735 0.490271 ESP Fit Center 3228 is at 3.469990 -3.294198 0.490271 ESP Fit Center 3229 is at 2.457293 -3.465584 0.086178 ESP Fit Center 3230 is at 2.881682 -3.404566 0.086178 ESP Fit Center 3231 is at 3.286853 -3.264335 0.086178 ESP Fit Center 3232 is at 2.664720 -3.267369 -0.292973 ESP Fit Center 3233 is at 3.071844 -3.161957 -0.292973 ESP Fit Center 3234 is at 3.449415 -2.976750 -0.292973 ESP Fit Center 3235 is at 2.669237 -3.023452 -0.635664 ESP Fit Center 3236 is at 3.078179 -2.901022 -0.635664 ESP Fit Center 3237 is at 3.447864 -2.687585 -0.635664 ESP Fit Center 3238 is at 2.663853 -2.723300 -0.931480 ESP Fit Center 3239 is at 3.059721 -2.582608 -0.931480 ESP Fit Center 3240 is at 3.402952 -2.340330 -0.931480 ESP Fit Center 3241 is at 2.558361 -2.394645 -1.171434 ESP Fit Center 3242 is at 2.949984 -2.252107 -1.171434 ESP Fit Center 3243 is at 3.269237 -1.984221 -1.171434 ESP Fit Center 3244 is at 2.760408 -1.923752 -1.348236 ESP Fit Center 3245 is at 3.060859 -1.623300 -1.348236 ESP Fit Center 3246 is at 0.967540 2.732062 0.061412 ESP Fit Center 3247 is at 1.382614 3.083846 -0.302632 ESP Fit Center 3248 is at 0.977709 2.984046 -0.302632 ESP Fit Center 3249 is at 1.591126 3.238460 -0.708448 ESP Fit Center 3250 is at 1.174597 3.191528 -0.708448 ESP Fit Center 3251 is at 0.778956 3.053087 -0.708448 ESP Fit Center 3252 is at 0.424039 2.830079 -0.708448 ESP Fit Center 3253 is at 1.280504 3.261305 -1.135688 ESP Fit Center 3254 is at 0.880461 3.150234 -1.135688 ESP Fit Center 3255 is at 0.513647 2.955761 -1.135688 ESP Fit Center 3256 is at 0.197215 2.686981 -1.135688 ESP Fit Center 3257 is at 1.591126 3.238460 -1.562929 ESP Fit Center 3258 is at 1.174597 3.191528 -1.562929 ESP Fit Center 3259 is at 0.778956 3.053087 -1.562929 ESP Fit Center 3260 is at 0.424039 2.830079 -1.562929 ESP Fit Center 3261 is at 0.127646 2.533685 -1.562929 ESP Fit Center 3262 is at -0.095363 2.178769 -1.562929 ESP Fit Center 3263 is at 1.382614 3.083846 -1.968745 ESP Fit Center 3264 is at 0.977709 2.984046 -1.968745 ESP Fit Center 3265 is at 0.608453 2.790245 -1.968745 ESP Fit Center 3266 is at 0.296307 2.513708 -1.968745 ESP Fit Center 3267 is at 0.059411 2.170505 -1.968745 ESP Fit Center 3268 is at -0.088468 1.780581 -1.968745 ESP Fit Center 3269 is at 1.804757 2.852436 -2.332789 ESP Fit Center 3270 is at 1.377495 2.852436 -2.332789 ESP Fit Center 3271 is at 0.967540 2.732062 -2.332789 ESP Fit Center 3272 is at 0.608104 2.501066 -2.332789 ESP Fit Center 3273 is at 0.328306 2.178163 -2.332789 ESP Fit Center 3274 is at 0.150815 1.789512 -2.332789 ESP Fit Center 3275 is at 0.090009 1.366598 -2.332789 ESP Fit Center 3276 is at 0.150815 0.943685 -2.332789 ESP Fit Center 3277 is at 0.328306 0.555034 -2.332789 ESP Fit Center 3278 is at 0.608104 0.232130 -2.332789 ESP Fit Center 3279 is at 2.189676 2.403318 -2.636805 ESP Fit Center 3280 is at 1.799000 2.545512 -2.636805 ESP Fit Center 3281 is at 1.383252 2.545512 -2.636805 ESP Fit Center 3282 is at 0.992576 2.403318 -2.636805 ESP Fit Center 3283 is at 0.674094 2.136080 -2.636805 ESP Fit Center 3284 is at 0.466219 1.776031 -2.636805 ESP Fit Center 3285 is at 0.394025 1.366598 -2.636805 ESP Fit Center 3286 is at 0.466219 0.957166 -2.636805 ESP Fit Center 3287 is at 0.674094 0.597117 -2.636805 ESP Fit Center 3288 is at 0.992576 0.329879 -2.636805 ESP Fit Center 3289 is at 2.424183 1.366598 -2.865549 ESP Fit Center 3290 is at 2.312574 1.783127 -2.865549 ESP Fit Center 3291 is at 2.007654 2.088047 -2.865549 ESP Fit Center 3292 is at 1.591126 2.199655 -2.865549 ESP Fit Center 3293 is at 1.174597 2.088047 -2.865549 ESP Fit Center 3294 is at 0.869678 1.783127 -2.865549 ESP Fit Center 3295 is at 0.758069 1.366598 -2.865549 ESP Fit Center 3296 is at 0.869678 0.950070 -2.865549 ESP Fit Center 3297 is at 1.174597 0.645150 -2.865549 ESP Fit Center 3298 is at 1.591126 0.533542 -2.865549 ESP Fit Center 3299 is at 2.018366 1.366598 -3.007550 ESP Fit Center 3300 is at 1.804746 1.736599 -3.007550 ESP Fit Center 3301 is at 1.377506 1.736599 -3.007550 ESP Fit Center 3302 is at 1.163886 1.366598 -3.007550 ESP Fit Center 3303 is at 1.377506 0.996598 -3.007550 ESP Fit Center 3304 is at 1.804746 0.996598 -3.007550 ESP Fit Center 3305 is at 1.591126 1.366598 -3.055688 ESP Fit Center 3306 is at 5.771281 0.331288 2.462970 ESP Fit Center 3307 is at 5.557661 0.701289 2.462970 ESP Fit Center 3308 is at 6.177098 0.331288 2.320969 ESP Fit Center 3309 is at 6.065489 0.747817 2.320969 ESP Fit Center 3310 is at 5.760569 1.052737 2.320969 ESP Fit Center 3311 is at 5.760569 -0.390160 2.320969 ESP Fit Center 3312 is at 6.065489 -0.085240 2.320969 ESP Fit Center 3313 is at 6.541141 0.331288 2.092225 ESP Fit Center 3314 is at 6.468947 0.740721 2.092225 ESP Fit Center 3315 is at 6.261073 1.100770 2.092225 ESP Fit Center 3316 is at 5.942591 1.368008 2.092225 ESP Fit Center 3317 is at 5.551915 1.510202 2.092225 ESP Fit Center 3318 is at 5.942591 -0.705431 2.092225 ESP Fit Center 3319 is at 6.261073 -0.438193 2.092225 ESP Fit Center 3320 is at 6.468947 -0.078144 2.092225 ESP Fit Center 3321 is at 6.845157 0.331288 1.788209 ESP Fit Center 3322 is at 6.784352 0.754202 1.788209 ESP Fit Center 3323 is at 6.606861 1.142853 1.788209 ESP Fit Center 3324 is at 6.327063 1.465756 1.788209 ESP Fit Center 3325 is at 5.967627 1.696752 1.788209 ESP Fit Center 3326 is at 5.557672 1.817126 1.788209 ESP Fit Center 3327 is at 6.327063 -0.803180 1.788209 ESP Fit Center 3328 is at 6.606861 -0.480276 1.788209 ESP Fit Center 3329 is at 6.784352 -0.091625 1.788209 ESP Fit Center 3330 is at 7.073901 0.331288 1.424165 ESP Fit Center 3331 is at 7.023635 0.745271 1.424165 ESP Fit Center 3332 is at 6.875756 1.135194 1.424165 ESP Fit Center 3333 is at 6.638860 1.478398 1.424165 ESP Fit Center 3334 is at 6.326714 1.754935 1.424165 ESP Fit Center 3335 is at 5.957458 1.948736 1.424165 ESP Fit Center 3336 is at 5.552553 2.048536 1.424165 ESP Fit Center 3337 is at 6.326714 -1.092359 1.424165 ESP Fit Center 3338 is at 6.638860 -0.815821 1.424165 ESP Fit Center 3339 is at 6.875756 -0.472618 1.424165 ESP Fit Center 3340 is at 7.023635 -0.082694 1.424165 ESP Fit Center 3341 is at 7.215903 0.331288 1.018349 ESP Fit Center 3342 is at 7.168971 0.747817 1.018349 ESP Fit Center 3343 is at 7.030530 1.143459 1.018349 ESP Fit Center 3344 is at 6.807521 1.498375 1.018349 ESP Fit Center 3345 is at 6.511128 1.794769 1.018349 ESP Fit Center 3346 is at 6.156211 2.017777 1.018349 ESP Fit Center 3347 is at 6.156211 -1.355201 1.018349 ESP Fit Center 3348 is at 6.511128 -1.132192 1.018349 ESP Fit Center 3349 is at 6.807521 -0.835798 1.018349 ESP Fit Center 3350 is at 7.030530 -0.480882 1.018349 ESP Fit Center 3351 is at 7.168971 -0.085240 1.018349 ESP Fit Center 3352 is at 7.264041 0.331288 0.591108 ESP Fit Center 3353 is at 7.219152 0.744032 0.591108 ESP Fit Center 3354 is at 7.086586 1.137475 0.591108 ESP Fit Center 3355 is at 6.872540 1.493223 0.591108 ESP Fit Center 3356 is at 6.587023 1.794639 0.591108 ESP Fit Center 3357 is at 6.243385 -1.365055 0.591108 ESP Fit Center 3358 is at 6.587023 -1.132063 0.591108 ESP Fit Center 3359 is at 6.872540 -0.830646 0.591108 ESP Fit Center 3360 is at 7.086586 -0.474899 0.591108 ESP Fit Center 3361 is at 7.219152 -0.081455 0.591108 ESP Fit Center 3362 is at 7.215903 0.331288 0.163868 ESP Fit Center 3363 is at 7.168971 0.747817 0.163868 ESP Fit Center 3364 is at 7.030530 1.143459 0.163868 ESP Fit Center 3365 is at 6.807521 1.498375 0.163868 ESP Fit Center 3366 is at 6.156211 -1.355201 0.163868 ESP Fit Center 3367 is at 6.511128 -1.132192 0.163868 ESP Fit Center 3368 is at 6.807521 -0.835798 0.163868 ESP Fit Center 3369 is at 7.030530 -0.480882 0.163868 ESP Fit Center 3370 is at 7.168971 -0.085240 0.163868 ESP Fit Center 3371 is at 7.073901 0.331288 -0.241948 ESP Fit Center 3372 is at 7.023635 0.745271 -0.241948 ESP Fit Center 3373 is at 6.875756 1.135194 -0.241948 ESP Fit Center 3374 is at 6.638860 1.478398 -0.241948 ESP Fit Center 3375 is at 6.326714 -1.092359 -0.241948 ESP Fit Center 3376 is at 6.638860 -0.815821 -0.241948 ESP Fit Center 3377 is at 6.875756 -0.472618 -0.241948 ESP Fit Center 3378 is at 7.023635 -0.082694 -0.241948 ESP Fit Center 3379 is at 6.845157 0.331288 -0.605992 ESP Fit Center 3380 is at 6.784352 0.754202 -0.605992 ESP Fit Center 3381 is at 6.606861 1.142853 -0.605992 ESP Fit Center 3382 is at 6.327063 -0.803180 -0.605992 ESP Fit Center 3383 is at 6.606861 -0.480276 -0.605992 ESP Fit Center 3384 is at 6.784352 -0.091625 -0.605992 ESP Fit Center 3385 is at 6.541141 0.331288 -0.910008 ESP Fit Center 3386 is at 6.468947 0.740721 -0.910008 ESP Fit Center 3387 is at 6.261073 -0.438193 -0.910008 ESP Fit Center 3388 is at 6.468947 -0.078144 -0.910008 ESP Fit Center 3389 is at 6.177098 0.331288 -1.138752 ESP Fit Center 3390 is at 6.065489 -0.085240 -1.138752 ESP Fit Center 3391 is at 4.298862 -1.606332 3.588043 ESP Fit Center 3392 is at 4.726102 -1.606332 3.539905 ESP Fit Center 3393 is at 4.512482 -1.236331 3.539905 ESP Fit Center 3394 is at 4.085242 -1.236331 3.539905 ESP Fit Center 3395 is at 3.871621 -1.606332 3.539905 ESP Fit Center 3396 is at 4.085242 -1.976333 3.539905 ESP Fit Center 3397 is at 4.512482 -1.976333 3.539905 ESP Fit Center 3398 is at 5.131918 -1.606332 3.397903 ESP Fit Center 3399 is at 5.020310 -1.189804 3.397903 ESP Fit Center 3400 is at 4.715390 -0.884884 3.397903 ESP Fit Center 3401 is at 4.298862 -0.773275 3.397903 ESP Fit Center 3402 is at 3.465805 -1.606332 3.397903 ESP Fit Center 3403 is at 3.577413 -2.022860 3.397903 ESP Fit Center 3404 is at 3.882333 -2.327780 3.397903 ESP Fit Center 3405 is at 4.298862 -2.439389 3.397903 ESP Fit Center 3406 is at 4.715390 -2.327780 3.397903 ESP Fit Center 3407 is at 5.020310 -2.022860 3.397903 ESP Fit Center 3408 is at 5.495962 -1.606332 3.169160 ESP Fit Center 3409 is at 5.423768 -1.196899 3.169160 ESP Fit Center 3410 is at 5.215894 -0.836851 3.169160 ESP Fit Center 3411 is at 4.897412 -0.569613 3.169160 ESP Fit Center 3412 is at 3.173955 -2.015764 3.169160 ESP Fit Center 3413 is at 3.381830 -2.375813 3.169160 ESP Fit Center 3414 is at 3.700311 -2.643051 3.169160 ESP Fit Center 3415 is at 4.090987 -2.785246 3.169160 ESP Fit Center 3416 is at 4.506736 -2.785246 3.169160 ESP Fit Center 3417 is at 4.897412 -2.643051 3.169160 ESP Fit Center 3418 is at 5.215894 -2.375813 3.169160 ESP Fit Center 3419 is at 5.423768 -2.015764 3.169160 ESP Fit Center 3420 is at 5.799978 -1.606332 2.865144 ESP Fit Center 3421 is at 5.739172 -1.183419 2.865144 ESP Fit Center 3422 is at 5.561681 -0.794767 2.865144 ESP Fit Center 3423 is at 5.281884 -0.471864 2.865144 ESP Fit Center 3424 is at 3.315839 -2.740800 2.865144 ESP Fit Center 3425 is at 3.675275 -2.971795 2.865144 ESP Fit Center 3426 is at 4.085231 -3.092169 2.865144 ESP Fit Center 3427 is at 4.512493 -3.092169 2.865144 ESP Fit Center 3428 is at 4.922448 -2.971795 2.865144 ESP Fit Center 3429 is at 5.281884 -2.740800 2.865144 ESP Fit Center 3430 is at 5.561681 -2.417897 2.865144 ESP Fit Center 3431 is at 5.739172 -2.029245 2.865144 ESP Fit Center 3432 is at 6.028722 -1.606332 2.501100 ESP Fit Center 3433 is at 5.978455 -1.192349 2.501100 ESP Fit Center 3434 is at 5.830577 -0.802426 2.501100 ESP Fit Center 3435 is at 5.593681 -0.459222 2.501100 ESP Fit Center 3436 is at 3.316189 -3.029979 2.501100 ESP Fit Center 3437 is at 3.685445 -3.223779 2.501100 ESP Fit Center 3438 is at 4.090350 -3.323580 2.501100 ESP Fit Center 3439 is at 4.507373 -3.323580 2.501100 ESP Fit Center 3440 is at 4.912279 -3.223779 2.501100 ESP Fit Center 3441 is at 5.281534 -3.029979 2.501100 ESP Fit Center 3442 is at 5.593681 -2.753441 2.501100 ESP Fit Center 3443 is at 5.830577 -2.410238 2.501100 ESP Fit Center 3444 is at 5.978455 -2.020315 2.501100 ESP Fit Center 3445 is at 6.170723 -1.606332 2.095283 ESP Fit Center 3446 is at 6.123792 -1.189804 2.095283 ESP Fit Center 3447 is at 5.985351 -0.794162 2.095283 ESP Fit Center 3448 is at 3.486691 -3.292821 2.095283 ESP Fit Center 3449 is at 3.882333 -3.431262 2.095283 ESP Fit Center 3450 is at 4.298862 -3.478194 2.095283 ESP Fit Center 3451 is at 4.715390 -3.431262 2.095283 ESP Fit Center 3452 is at 5.111032 -3.292821 2.095283 ESP Fit Center 3453 is at 5.465948 -3.069812 2.095283 ESP Fit Center 3454 is at 5.762342 -2.773419 2.095283 ESP Fit Center 3455 is at 5.985351 -2.418502 2.095283 ESP Fit Center 3456 is at 6.123792 -2.022860 2.095283 ESP Fit Center 3457 is at 6.218862 -1.606332 1.668043 ESP Fit Center 3458 is at 6.173973 -1.193589 1.668043 ESP Fit Center 3459 is at 3.588196 -3.389967 1.668043 ESP Fit Center 3460 is at 3.988240 -3.501039 1.668043 ESP Fit Center 3461 is at 4.402808 -3.523516 1.668043 ESP Fit Center 3462 is at 4.812516 -3.456348 1.668043 ESP Fit Center 3463 is at 5.198206 -3.302675 1.668043 ESP Fit Center 3464 is at 5.541843 -3.069683 1.668043 ESP Fit Center 3465 is at 5.827360 -2.768266 1.668043 ESP Fit Center 3466 is at 6.041406 -2.412519 1.668043 ESP Fit Center 3467 is at 6.173973 -2.019075 1.668043 ESP Fit Center 3468 is at 6.170723 -1.606332 1.240803 ESP Fit Center 3469 is at 3.882333 -3.431262 1.240803 ESP Fit Center 3470 is at 4.298862 -3.478194 1.240803 ESP Fit Center 3471 is at 4.715390 -3.431262 1.240803 ESP Fit Center 3472 is at 5.111032 -3.292821 1.240803 ESP Fit Center 3473 is at 5.465948 -3.069812 1.240803 ESP Fit Center 3474 is at 5.762342 -2.773419 1.240803 ESP Fit Center 3475 is at 5.985351 -2.418502 1.240803 ESP Fit Center 3476 is at 6.123792 -2.022860 1.240803 ESP Fit Center 3477 is at 6.028722 -1.606332 0.834986 ESP Fit Center 3478 is at 4.090350 -3.323580 0.834986 ESP Fit Center 3479 is at 4.507373 -3.323580 0.834986 ESP Fit Center 3480 is at 4.912279 -3.223779 0.834986 ESP Fit Center 3481 is at 5.281534 -3.029979 0.834986 ESP Fit Center 3482 is at 5.593681 -2.753441 0.834986 ESP Fit Center 3483 is at 5.830577 -2.410238 0.834986 ESP Fit Center 3484 is at 5.978455 -2.020315 0.834986 ESP Fit Center 3485 is at 4.922448 -2.971795 0.470943 ESP Fit Center 3486 is at 5.281884 -2.740800 0.470943 ESP Fit Center 3487 is at 5.561681 -2.417897 0.470943 ESP Fit Center 3488 is at 1.907946 -2.071374 3.292459 ESP Fit Center 3489 is at 2.335186 -2.071374 3.244321 ESP Fit Center 3490 is at 1.694326 -1.701373 3.244321 ESP Fit Center 3491 is at 1.480706 -2.071374 3.244321 ESP Fit Center 3492 is at 1.694326 -2.441375 3.244321 ESP Fit Center 3493 is at 2.121566 -2.441375 3.244321 ESP Fit Center 3494 is at 1.186498 -1.654846 3.102320 ESP Fit Center 3495 is at 1.074889 -2.071374 3.102320 ESP Fit Center 3496 is at 1.186498 -2.487903 3.102320 ESP Fit Center 3497 is at 1.491417 -2.792823 3.102320 ESP Fit Center 3498 is at 1.907946 -2.904431 3.102320 ESP Fit Center 3499 is at 2.324474 -2.792823 3.102320 ESP Fit Center 3500 is at 2.629394 -2.487903 3.102320 ESP Fit Center 3501 is at 0.783039 -1.661942 2.873576 ESP Fit Center 3502 is at 0.710845 -2.071374 2.873576 ESP Fit Center 3503 is at 0.783039 -2.480807 2.873576 ESP Fit Center 3504 is at 0.990914 -2.840856 2.873576 ESP Fit Center 3505 is at 1.309396 -3.108094 2.873576 ESP Fit Center 3506 is at 1.700072 -3.250288 2.873576 ESP Fit Center 3507 is at 2.115820 -3.250288 2.873576 ESP Fit Center 3508 is at 2.506496 -3.108094 2.873576 ESP Fit Center 3509 is at 2.824978 -2.840856 2.873576 ESP Fit Center 3510 is at 3.032852 -2.480807 2.873576 ESP Fit Center 3511 is at 0.467635 -1.648461 2.569560 ESP Fit Center 3512 is at 0.406829 -2.071374 2.569560 ESP Fit Center 3513 is at 0.467635 -2.494288 2.569560 ESP Fit Center 3514 is at 0.645126 -2.882939 2.569560 ESP Fit Center 3515 is at 0.924924 -3.205842 2.569560 ESP Fit Center 3516 is at 1.284360 -3.436838 2.569560 ESP Fit Center 3517 is at 1.694315 -3.557211 2.569560 ESP Fit Center 3518 is at 2.121577 -3.557211 2.569560 ESP Fit Center 3519 is at 2.531532 -3.436838 2.569560 ESP Fit Center 3520 is at 2.890968 -3.205842 2.569560 ESP Fit Center 3521 is at 3.170765 -2.882939 2.569560 ESP Fit Center 3522 is at 0.228352 -1.657392 2.205516 ESP Fit Center 3523 is at 0.178086 -2.071374 2.205516 ESP Fit Center 3524 is at 0.228352 -2.485357 2.205516 ESP Fit Center 3525 is at 0.376231 -2.875280 2.205516 ESP Fit Center 3526 is at 0.613127 -3.218484 2.205516 ESP Fit Center 3527 is at 0.925273 -3.495021 2.205516 ESP Fit Center 3528 is at 1.294529 -3.688822 2.205516 ESP Fit Center 3529 is at 1.699434 -3.788622 2.205516 ESP Fit Center 3530 is at 2.116457 -3.788622 2.205516 ESP Fit Center 3531 is at 2.521363 -3.688822 2.205516 ESP Fit Center 3532 is at 2.890618 -3.495021 2.205516 ESP Fit Center 3533 is at 3.202765 -3.218484 2.205516 ESP Fit Center 3534 is at 0.444466 -3.238461 1.799700 ESP Fit Center 3535 is at 0.740859 -3.534855 1.799700 ESP Fit Center 3536 is at 1.095776 -3.757863 1.799700 ESP Fit Center 3537 is at 1.491417 -3.896304 1.799700 ESP Fit Center 3538 is at 1.907946 -3.943236 1.799700 ESP Fit Center 3539 is at 2.324474 -3.896304 1.799700 ESP Fit Center 3540 is at 2.720116 -3.757863 1.799700 ESP Fit Center 3541 is at 3.075032 -3.534855 1.799700 ESP Fit Center 3542 is at 1.197281 -3.855010 1.372459 ESP Fit Center 3543 is at 1.597324 -3.966081 1.372459 ESP Fit Center 3544 is at 2.011893 -3.988558 1.372459 ESP Fit Center 3545 is at 2.421600 -3.921390 1.372459 ESP Fit Center 3546 is at 2.807290 -3.767717 1.372459 ESP Fit Center 3547 is at 3.150928 -3.534725 1.372459 ESP Fit Center 3548 is at 1.907946 -3.943236 0.945219 ESP Fit Center 3549 is at 2.324474 -3.896304 0.945219 ESP Fit Center 3550 is at 2.720116 -3.757863 0.945219 ESP Fit Center 3551 is at 3.075032 -3.534855 0.945219 ESP Fit Center 3552 is at 2.116457 -3.788622 0.539403 ESP Fit Center 3553 is at 2.521363 -3.688822 0.539403 ESP Fit Center 3554 is at 4.122317 2.896609 1.261500 ESP Fit Center 3555 is at 4.330695 3.257530 1.084699 ESP Fit Center 3556 is at 3.913939 3.257530 1.084699 ESP Fit Center 3557 is at 3.522317 3.114991 1.084699 ESP Fit Center 3558 is at 4.017040 3.614855 0.844745 ESP Fit Center 3559 is at 3.605702 3.529377 0.844745 ESP Fit Center 3560 is at 3.232678 3.336092 0.844745 ESP Fit Center 3561 is at 2.925635 3.049334 0.844745 ESP Fit Center 3562 is at 4.015417 3.911157 0.548928 ESP Fit Center 3563 is at 3.595027 3.837031 0.548928 ESP Fit Center 3564 is at 3.203064 3.667954 0.548928 ESP Fit Center 3565 is at 2.860657 3.413042 0.548928 ESP Fit Center 3566 is at 2.586267 3.086037 0.548928 ESP Fit Center 3567 is at 4.437054 4.130254 0.206238 ESP Fit Center 3568 is at 4.017045 4.151554 0.206238 ESP Fit Center 3569 is at 4.229627 4.328469 -0.172914 ESP Fit Center 3570 is at 4.439583 4.417909 -0.577007 ESP Fit Center 3571 is at 4.943165 4.331023 -0.993762 ESP Fit Center 3572 is at 4.539073 4.439299 -0.993762 ESP Fit Center 3573 is at 5.242324 4.157082 -1.410518 ESP Fit Center 3574 is at 4.852691 4.323620 -1.410518 ESP Fit Center 3575 is at 5.902231 0.520697 -1.410518 ESP Fit Center 3576 is at 6.151294 0.863503 -1.410518 ESP Fit Center 3577 is at 6.335144 1.245273 -1.410518 ESP Fit Center 3578 is at 5.430498 3.912843 -1.814610 ESP Fit Center 3579 is at 5.059187 4.127219 -1.814610 ESP Fit Center 3580 is at 4.654015 4.267451 -1.814610 ESP Fit Center 3581 is at 5.430498 0.238678 -1.814610 ESP Fit Center 3582 is at 5.754527 0.519452 -1.814610 ESP Fit Center 3583 is at 6.019564 0.856474 -1.814610 ESP Fit Center 3584 is at 6.216030 1.237564 -1.814610 ESP Fit Center 3585 is at 6.336824 1.648950 -1.814610 ESP Fit Center 3586 is at 6.200778 2.075761 -2.193762 ESP Fit Center 3587 is at 6.158232 2.494152 -2.193762 ESP Fit Center 3588 is at 6.032335 2.895414 -2.193762 ESP Fit Center 3589 is at 5.828242 3.263119 -2.193762 ESP Fit Center 3590 is at 5.554308 3.582214 -2.193762 ESP Fit Center 3591 is at 5.221748 3.839635 -2.193762 ESP Fit Center 3592 is at 4.844177 4.024842 -2.193762 ESP Fit Center 3593 is at 4.844177 0.126680 -2.193762 ESP Fit Center 3594 is at 5.221748 0.311887 -2.193762 ESP Fit Center 3595 is at 5.554308 0.569307 -2.193762 ESP Fit Center 3596 is at 5.828242 0.888402 -2.193762 ESP Fit Center 3597 is at 6.032335 1.256107 -2.193762 ESP Fit Center 3598 is at 6.158232 1.657370 -2.193762 ESP Fit Center 3599 is at 5.960824 2.075761 -2.536452 ESP Fit Center 3600 is at 5.911267 2.499750 -2.536452 ESP Fit Center 3601 is at 5.765267 2.900881 -2.536452 ESP Fit Center 3602 is at 5.530695 3.257530 -2.536452 ESP Fit Center 3603 is at 5.220197 3.550470 -2.536452 ESP Fit Center 3604 is at 4.850512 3.763907 -2.536452 ESP Fit Center 3605 is at 4.441570 3.886336 -2.536452 ESP Fit Center 3606 is at 4.441570 0.265185 -2.536452 ESP Fit Center 3607 is at 4.850512 0.387614 -2.536452 ESP Fit Center 3608 is at 5.220197 0.601052 -2.536452 ESP Fit Center 3609 is at 5.530695 0.893991 -2.536452 ESP Fit Center 3610 is at 5.765267 1.250640 -2.536452 ESP Fit Center 3611 is at 5.911267 1.651772 -2.536452 ESP Fit Center 3612 is at 5.665007 2.075761 -2.832269 ESP Fit Center 3613 is at 5.607800 2.491974 -2.832269 ESP Fit Center 3614 is at 5.440422 2.877318 -2.832269 ESP Fit Center 3615 is at 5.175285 3.203214 -2.832269 ESP Fit Center 3616 is at 4.832055 3.445493 -2.832269 ESP Fit Center 3617 is at 4.436187 3.586184 -2.832269 ESP Fit Center 3618 is at 2.593995 2.285824 -2.832269 ESP Fit Center 3619 is at 2.593995 1.865698 -2.832269 ESP Fit Center 3620 is at 2.707344 1.461151 -2.832269 ESP Fit Center 3621 is at 2.925635 1.102188 -2.832269 ESP Fit Center 3622 is at 3.232678 0.815429 -2.832269 ESP Fit Center 3623 is at 3.605702 0.622144 -2.832269 ESP Fit Center 3624 is at 4.017040 0.536667 -2.832269 ESP Fit Center 3625 is at 4.436187 0.565337 -2.832269 ESP Fit Center 3626 is at 4.832055 0.706029 -2.832269 ESP Fit Center 3627 is at 5.175285 0.948307 -2.832269 ESP Fit Center 3628 is at 5.440422 1.274204 -2.832269 ESP Fit Center 3629 is at 5.607800 1.659548 -2.832269 ESP Fit Center 3630 is at 5.322317 2.075761 -3.072223 ESP Fit Center 3631 is at 5.249948 2.486185 -3.072223 ESP Fit Center 3632 is at 5.041570 2.847106 -3.072223 ESP Fit Center 3633 is at 4.722317 3.114991 -3.072223 ESP Fit Center 3634 is at 4.330695 3.257530 -3.072223 ESP Fit Center 3635 is at 3.913939 3.257530 -3.072223 ESP Fit Center 3636 is at 2.994686 2.486185 -3.072223 ESP Fit Center 3637 is at 2.922317 2.075761 -3.072223 ESP Fit Center 3638 is at 2.994686 1.665337 -3.072223 ESP Fit Center 3639 is at 3.203064 1.304416 -3.072223 ESP Fit Center 3640 is at 3.522317 1.036530 -3.072223 ESP Fit Center 3641 is at 3.913939 0.893991 -3.072223 ESP Fit Center 3642 is at 4.330695 0.893991 -3.072223 ESP Fit Center 3643 is at 4.722317 1.036530 -3.072223 ESP Fit Center 3644 is at 5.041570 1.304416 -3.072223 ESP Fit Center 3645 is at 5.249948 1.665337 -3.072223 ESP Fit Center 3646 is at 4.943165 2.075761 -3.249024 ESP Fit Center 3647 is at 4.833193 2.486185 -3.249024 ESP Fit Center 3648 is at 4.532741 2.786636 -3.249024 ESP Fit Center 3649 is at 4.122317 2.896609 -3.249024 ESP Fit Center 3650 is at 3.711893 2.786636 -3.249024 ESP Fit Center 3651 is at 3.411442 2.486185 -3.249024 ESP Fit Center 3652 is at 3.301469 2.075761 -3.249024 ESP Fit Center 3653 is at 3.411442 1.665337 -3.249024 ESP Fit Center 3654 is at 3.711893 1.364885 -3.249024 ESP Fit Center 3655 is at 4.122317 1.254912 -3.249024 ESP Fit Center 3656 is at 4.532741 1.364885 -3.249024 ESP Fit Center 3657 is at 4.833193 1.665337 -3.249024 ESP Fit Center 3658 is at 4.539073 2.075761 -3.357301 ESP Fit Center 3659 is at 4.330695 2.436682 -3.357301 ESP Fit Center 3660 is at 3.913939 2.436682 -3.357301 ESP Fit Center 3661 is at 3.705561 2.075761 -3.357301 ESP Fit Center 3662 is at 3.913939 1.714840 -3.357301 ESP Fit Center 3663 is at 4.330695 1.714840 -3.357301 ESP Fit Center 3664 is at 4.122317 2.075761 -3.393762 ESP Fit Center 3665 is at 3.292708 4.007062 0.302913 ESP Fit Center 3666 is at 2.902032 3.864868 0.302913 ESP Fit Center 3667 is at 2.583550 3.597630 0.302913 ESP Fit Center 3668 is at 2.375675 3.237581 0.302913 ESP Fit Center 3669 is at 3.714213 4.313986 -0.001103 ESP Fit Center 3670 is at 3.286951 4.313986 -0.001103 ESP Fit Center 3671 is at 2.876996 4.193612 -0.001103 ESP Fit Center 3672 is at 2.517560 3.962617 -0.001103 ESP Fit Center 3673 is at 2.237762 3.639713 -0.001103 ESP Fit Center 3674 is at 2.060271 3.251062 -0.001103 ESP Fit Center 3675 is at 4.113999 4.445596 -0.365147 ESP Fit Center 3676 is at 3.709094 4.545396 -0.365147 ESP Fit Center 3677 is at 3.292070 4.545396 -0.365147 ESP Fit Center 3678 is at 2.887165 4.445596 -0.365147 ESP Fit Center 3679 is at 2.517909 4.251796 -0.365147 ESP Fit Center 3680 is at 2.205763 3.975258 -0.365147 ESP Fit Center 3681 is at 1.968867 3.632055 -0.365147 ESP Fit Center 3682 is at 1.820988 3.242131 -0.365147 ESP Fit Center 3683 is at 4.312752 4.514638 -0.770964 ESP Fit Center 3684 is at 3.917110 4.653079 -0.770964 ESP Fit Center 3685 is at 3.500582 4.700010 -0.770964 ESP Fit Center 3686 is at 3.084054 4.653079 -0.770964 ESP Fit Center 3687 is at 2.688412 4.514638 -0.770964 ESP Fit Center 3688 is at 2.333495 4.291629 -0.770964 ESP Fit Center 3689 is at 2.037102 3.995235 -0.770964 ESP Fit Center 3690 is at 1.814093 3.640319 -0.770964 ESP Fit Center 3691 is at 4.399926 4.524492 -1.198204 ESP Fit Center 3692 is at 4.014236 4.678165 -1.198204 ESP Fit Center 3693 is at 3.604529 4.745333 -1.198204 ESP Fit Center 3694 is at 3.189960 4.722856 -1.198204 ESP Fit Center 3695 is at 2.789917 4.611784 -1.198204 ESP Fit Center 3696 is at 2.423103 4.417312 -1.198204 ESP Fit Center 3697 is at 2.106671 4.148532 -1.198204 ESP Fit Center 3698 is at 1.855416 3.818012 -1.198204 ESP Fit Center 3699 is at 1.681088 3.441208 -1.198204 ESP Fit Center 3700 is at 4.312752 4.514638 -1.625444 ESP Fit Center 3701 is at 3.917110 4.653079 -1.625444 ESP Fit Center 3702 is at 3.500582 4.700010 -1.625444 ESP Fit Center 3703 is at 3.084054 4.653079 -1.625444 ESP Fit Center 3704 is at 2.688412 4.514638 -1.625444 ESP Fit Center 3705 is at 2.333495 4.291629 -1.625444 ESP Fit Center 3706 is at 2.037102 3.995235 -1.625444 ESP Fit Center 3707 is at 1.814093 3.640319 -1.625444 ESP Fit Center 3708 is at 1.675652 3.244677 -1.625444 ESP Fit Center 3709 is at 4.483255 4.251796 -2.031261 ESP Fit Center 3710 is at 4.113999 4.445596 -2.031261 ESP Fit Center 3711 is at 3.709094 4.545396 -2.031261 ESP Fit Center 3712 is at 3.292070 4.545396 -2.031261 ESP Fit Center 3713 is at 2.887165 4.445596 -2.031261 ESP Fit Center 3714 is at 2.517909 4.251796 -2.031261 ESP Fit Center 3715 is at 2.205763 3.975258 -2.031261 ESP Fit Center 3716 is at 1.968867 3.632055 -2.031261 ESP Fit Center 3717 is at 1.820988 3.242131 -2.031261 ESP Fit Center 3718 is at 4.124168 4.193612 -2.395304 ESP Fit Center 3719 is at 3.714213 4.313986 -2.395304 ESP Fit Center 3720 is at 3.286951 4.313986 -2.395304 ESP Fit Center 3721 is at 2.876996 4.193612 -2.395304 ESP Fit Center 3722 is at 2.517560 3.962617 -2.395304 ESP Fit Center 3723 is at 2.237762 3.639713 -2.395304 ESP Fit Center 3724 is at 2.060271 3.251062 -2.395304 ESP Fit Center 3725 is at 1.999465 2.828149 -2.395304 ESP Fit Center 3726 is at 4.099132 3.864868 -2.699320 ESP Fit Center 3727 is at 3.708456 4.007062 -2.699320 ESP Fit Center 3728 is at 3.292708 4.007062 -2.699320 ESP Fit Center 3729 is at 2.902032 3.864868 -2.699320 ESP Fit Center 3730 is at 2.583550 3.597630 -2.699320 ESP Fit Center 3731 is at 2.375675 3.237581 -2.699320 ESP Fit Center 3732 is at 2.303481 2.828149 -2.699320 ESP Fit Center 3733 is at 2.375675 2.418716 -2.699320 ESP Fit Center 3734 is at 3.917110 3.549597 -2.928064 ESP Fit Center 3735 is at 3.500582 3.661205 -2.928064 ESP Fit Center 3736 is at 3.084054 3.549597 -2.928064 ESP Fit Center 3737 is at 2.779134 3.244677 -2.928064 ESP Fit Center 3738 is at 2.667525 2.828149 -2.928064 ESP Fit Center 3739 is at 3.286962 3.198150 -3.070065 ESP Fit Center 3740 is at 3.073342 2.828149 -3.070065 ESP Fit Center 3741 is at 4.958027 2.413561 1.352865 ESP Fit Center 3742 is at 5.385267 2.413561 1.304726 ESP Fit Center 3743 is at 5.171647 2.783562 1.304726 ESP Fit Center 3744 is at 4.744407 2.783562 1.304726 ESP Fit Center 3745 is at 5.791084 2.413561 1.162725 ESP Fit Center 3746 is at 5.679475 2.830089 1.162725 ESP Fit Center 3747 is at 5.374555 3.135009 1.162725 ESP Fit Center 3748 is at 4.958027 3.246618 1.162725 ESP Fit Center 3749 is at 4.541499 3.135009 1.162725 ESP Fit Center 3750 is at 6.155128 2.413561 0.933981 ESP Fit Center 3751 is at 6.082934 2.822993 0.933981 ESP Fit Center 3752 is at 5.875059 3.183042 0.933981 ESP Fit Center 3753 is at 5.556577 3.450280 0.933981 ESP Fit Center 3754 is at 5.165901 3.592475 0.933981 ESP Fit Center 3755 is at 4.750153 3.592475 0.933981 ESP Fit Center 3756 is at 6.459144 2.413561 0.629965 ESP Fit Center 3757 is at 6.398338 2.836474 0.629965 ESP Fit Center 3758 is at 6.220847 3.225126 0.629965 ESP Fit Center 3759 is at 5.941049 3.548029 0.629965 ESP Fit Center 3760 is at 5.581613 3.779024 0.629965 ESP Fit Center 3761 is at 5.171658 3.899398 0.629965 ESP Fit Center 3762 is at 4.744396 3.899398 0.629965 ESP Fit Center 3763 is at 6.398338 1.990647 0.629965 ESP Fit Center 3764 is at 6.687887 2.413561 0.265922 ESP Fit Center 3765 is at 6.637621 2.827543 0.265922 ESP Fit Center 3766 is at 6.489742 3.217467 0.265922 ESP Fit Center 3767 is at 6.252846 3.560670 0.265922 ESP Fit Center 3768 is at 5.940700 3.837208 0.265922 ESP Fit Center 3769 is at 5.571444 4.031008 0.265922 ESP Fit Center 3770 is at 5.166539 4.130808 0.265922 ESP Fit Center 3771 is at 4.749515 4.130808 0.265922 ESP Fit Center 3772 is at 6.637621 1.999578 0.265922 ESP Fit Center 3773 is at 6.829889 2.413561 -0.139895 ESP Fit Center 3774 is at 6.782957 2.830089 -0.139895 ESP Fit Center 3775 is at 6.644516 3.225731 -0.139895 ESP Fit Center 3776 is at 6.421507 3.580647 -0.139895 ESP Fit Center 3777 is at 6.125114 3.877041 -0.139895 ESP Fit Center 3778 is at 5.770197 4.100050 -0.139895 ESP Fit Center 3779 is at 5.374555 4.238491 -0.139895 ESP Fit Center 3780 is at 4.958027 4.285422 -0.139895 ESP Fit Center 3781 is at 6.644516 1.601390 -0.139895 ESP Fit Center 3782 is at 6.782957 1.997032 -0.139895 ESP Fit Center 3783 is at 6.878027 2.413561 -0.567135 ESP Fit Center 3784 is at 6.833139 2.826304 -0.567135 ESP Fit Center 3785 is at 6.700572 3.219748 -0.567135 ESP Fit Center 3786 is at 6.486526 3.575495 -0.567135 ESP Fit Center 3787 is at 6.201009 3.876912 -0.567135 ESP Fit Center 3788 is at 5.857371 4.109904 -0.567135 ESP Fit Center 3789 is at 5.471682 4.263577 -0.567135 ESP Fit Center 3790 is at 5.061974 4.330745 -0.567135 ESP Fit Center 3791 is at 6.700572 1.607374 -0.567135 ESP Fit Center 3792 is at 6.833139 2.000818 -0.567135 ESP Fit Center 3793 is at 6.829889 2.413561 -0.994375 ESP Fit Center 3794 is at 6.782957 2.830089 -0.994375 ESP Fit Center 3795 is at 6.644516 3.225731 -0.994375 ESP Fit Center 3796 is at 6.421507 3.580647 -0.994375 ESP Fit Center 3797 is at 6.125114 3.877041 -0.994375 ESP Fit Center 3798 is at 5.770197 4.100050 -0.994375 ESP Fit Center 3799 is at 5.374555 4.238491 -0.994375 ESP Fit Center 3800 is at 6.421507 1.246474 -0.994375 ESP Fit Center 3801 is at 6.644516 1.601390 -0.994375 ESP Fit Center 3802 is at 6.782957 1.997032 -0.994375 ESP Fit Center 3803 is at 6.687887 2.413561 -1.400192 ESP Fit Center 3804 is at 6.637621 2.827543 -1.400192 ESP Fit Center 3805 is at 6.489742 3.217467 -1.400192 ESP Fit Center 3806 is at 6.252846 3.560670 -1.400192 ESP Fit Center 3807 is at 5.940700 3.837208 -1.400192 ESP Fit Center 3808 is at 5.571444 4.031008 -1.400192 ESP Fit Center 3809 is at 6.489742 1.609655 -1.400192 ESP Fit Center 3810 is at 6.637621 1.999578 -1.400192 ESP Fit Center 3811 is at 6.459144 2.413561 -1.764236 ESP Fit Center 3812 is at 6.398338 2.836474 -1.764236 ESP Fit Center 3813 is at 6.220847 3.225126 -1.764236 ESP Fit Center 3814 is at 5.941049 3.548029 -1.764236 ESP Fit Center 3815 is at 6.398338 1.990647 -1.764236 ESP Fit Center 3816 is at -5.163393 3.021847 -0.341545 ESP Fit Center 3817 is at -3.217126 1.088580 -2.585930 ESP Fit Center 3818 is at -2.794753 1.088580 -2.585930 ESP Fit Center 3819 is at -3.360518 1.683396 4.242016 ESP Fit Center 3820 is at -3.149331 2.049181 4.208774 ESP Fit Center 3821 is at -3.571704 2.049181 4.208774 ESP Fit Center 3822 is at -3.782891 1.683396 4.208774 ESP Fit Center 3823 is at -3.571704 1.317610 4.208774 ESP Fit Center 3824 is at -3.149331 1.317610 4.208774 ESP Fit Center 3825 is at -3.360518 2.517742 4.109868 ESP Fit Center 3826 is at -3.777691 2.405960 4.109868 ESP Fit Center 3827 is at -4.083083 2.100569 4.109868 ESP Fit Center 3828 is at -4.194864 1.683396 4.109868 ESP Fit Center 3829 is at -4.083083 1.266223 4.109868 ESP Fit Center 3830 is at -3.777691 0.960831 4.109868 ESP Fit Center 3831 is at -3.360518 0.849050 4.109868 ESP Fit Center 3832 is at -2.943345 0.960831 4.109868 ESP Fit Center 3833 is at -3.147664 2.890548 3.947733 ESP Fit Center 3834 is at -3.573371 2.890548 3.947733 ESP Fit Center 3835 is at -3.973405 2.744947 3.947733 ESP Fit Center 3836 is at -4.299516 2.471308 3.947733 ESP Fit Center 3837 is at -4.512369 2.102635 3.947733 ESP Fit Center 3838 is at -4.586292 1.683396 3.947733 ESP Fit Center 3839 is at -2.747631 0.621844 3.947733 ESP Fit Center 3840 is at -3.360518 3.270416 3.726361 ESP Fit Center 3841 is at -3.771269 3.216339 3.726361 ESP Fit Center 3842 is at -4.734918 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Fit Center 3861 is at -2.329023 4.034967 2.376361 ESP Fit Center 3862 is at -2.730147 4.172673 2.376361 ESP Fit Center 3863 is at -5.928370 1.683396 2.376361 ESP Fit Center 3864 is at -2.149835 4.059495 1.964389 ESP Fit Center 3865 is at -2.536444 4.219634 1.964389 ESP Fit Center 3866 is at -6.027276 1.683396 1.964389 ESP Fit Center 3867 is at -5.994444 1.266223 1.964389 ESP Fit Center 3868 is at -2.070674 4.055379 1.542016 ESP Fit Center 3869 is at -2.447872 4.224474 1.542016 ESP Fit Center 3870 is at -6.052596 1.476713 1.542016 ESP Fit Center 3871 is at -5.989496 1.068191 1.542016 ESP Fit Center 3872 is at -6.027276 1.683396 1.119643 ESP Fit Center 3873 is at -5.994444 1.266223 1.119643 ESP Fit Center 3874 is at -5.896756 0.859322 1.119643 ESP Fit Center 3875 is at -5.928370 1.683396 0.707670 ESP Fit Center 3876 is at -5.893348 1.260741 0.707670 ESP Fit Center 3877 is at -5.789237 0.849615 0.707670 ESP Fit Center 3878 is at -5.618877 0.461233 0.707670 ESP Fit Center 3879 is at -5.729687 2.101144 0.316241 ESP Fit Center 3880 is at -1.000393 3.347921 1.521611 ESP Fit Center 3881 is at -1.266411 3.674901 1.521611 ESP Fit Center 3882 is at -1.610781 3.917984 1.521611 ESP Fit Center 3883 is at -2.007965 4.059143 1.521611 ESP Fit Center 3884 is at -0.666061 3.375785 1.239726 ESP Fit Center 3885 is at -0.902612 3.735445 1.239726 ESP Fit Center 3886 is at -1.215731 4.030857 1.239726 ESP Fit Center 3887 is at -1.588536 4.246096 1.239726 ESP Fit Center 3888 is at -0.591346 3.748882 0.911286 ESP Fit Center 3889 is at -0.869392 4.072767 0.911286 ESP Fit Center 3890 is at -1.206943 4.334051 0.911286 ESP Fit Center 3891 is at -1.590181 4.522039 0.911286 ESP Fit Center 3892 is at -0.360790 3.758574 0.545249 ESP Fit Center 3893 is at -0.617430 4.098421 0.545249 ESP Fit Center 3894 is at -0.932148 4.385324 0.545249 ESP Fit Center 3895 is at -1.294225 4.609513 0.545249 ESP Fit Center 3896 is at -0.207274 3.765145 0.151600 ESP Fit Center 3897 is at -0.451516 4.113959 0.151600 ESP Fit Center 3898 is at -0.752619 4.415062 0.151600 ESP Fit Center 3899 is at -1.101433 4.659305 0.151600 ESP Fit Center 3900 is at -0.130396 3.768495 -0.258923 ESP Fit Center 3901 is at -0.368924 4.121408 -0.258923 ESP Fit Center 3902 is at -0.663663 4.428934 -0.258923 ESP Fit Center 3903 is at -1.006136 4.682225 -0.258923 ESP Fit Center 3904 is at 0.045059 3.380346 -0.675123 ESP Fit Center 3905 is at -0.130396 3.768495 -0.675123 ESP Fit Center 3906 is at -0.368924 4.121408 -0.675123 ESP Fit Center 3907 is at -0.663663 4.428934 -0.675123 ESP Fit Center 3908 is at -1.006136 4.682225 -0.675123 ESP Fit Center 3909 is at -1.386488 4.873995 -0.675123 ESP Fit Center 3910 is at -0.027313 3.379218 -1.085647 ESP Fit Center 3911 is at -0.207274 3.765145 -1.085647 ESP Fit Center 3912 is at -0.451516 4.113959 -1.085647 ESP Fit Center 3913 is at -0.752619 4.415062 -1.085647 ESP Fit Center 3914 is at -1.101433 4.659305 -1.085647 ESP Fit Center 3915 is at -1.487360 4.839265 -1.085647 ESP Fit Center 3916 is at -0.054422 2.967749 -1.479296 ESP Fit Center 3917 is at -0.170966 3.377356 -1.479296 ESP Fit Center 3918 is at -0.360790 3.758574 -1.479296 ESP Fit Center 3919 is at -0.617430 4.098421 -1.479296 ESP Fit Center 3920 is at -0.932148 4.385324 -1.479296 ESP Fit Center 3921 is at -1.294225 4.609513 -1.479296 ESP Fit Center 3922 is at -0.213218 2.543701 -1.845333 ESP Fit Center 3923 is at -0.256403 2.968372 -1.845333 ESP Fit Center 3924 is at -0.384189 3.375658 -1.845333 ESP Fit Center 3925 is at -0.591346 3.748882 -1.845333 ESP Fit Center 3926 is at -0.869392 4.072767 -1.845333 ESP Fit Center 3927 is at -1.206943 4.334051 -1.845333 ESP Fit Center 3928 is at -1.590181 4.522039 -1.845333 ESP Fit Center 3929 is at -0.468853 2.543701 -2.173773 ESP Fit Center 3930 is at -0.518828 2.971268 -2.173773 ESP Fit Center 3931 is at -0.666061 3.375785 -2.173773 ESP Fit Center 3932 is at -0.902612 3.735445 -2.173773 ESP Fit Center 3933 is at -1.215731 4.030857 -2.173773 ESP Fit Center 3934 is at -1.588536 4.246096 -2.173773 ESP Fit Center 3935 is at -2.000929 4.369558 -2.173773 ESP Fit Center 3936 is at -4.164365 2.758940 -2.173773 ESP Fit Center 3937 is at -0.518828 2.116134 -2.173773 ESP Fit Center 3938 is at -0.775061 2.543701 -2.455657 ESP Fit Center 3939 is at -0.832458 2.961297 -2.455657 ESP Fit Center 3940 is at -1.000393 3.347921 -2.455657 ESP Fit Center 3941 is at -1.266411 3.674901 -2.455657 ESP Fit Center 3942 is at -1.610781 3.917984 -2.455657 ESP Fit Center 3943 is at -2.007965 4.059143 -2.455657 ESP Fit Center 3944 is at -2.428504 4.087909 -2.455657 ESP Fit Center 3945 is at -3.742552 3.160353 -2.455657 ESP Fit Center 3946 is at -3.856277 2.754462 -2.455657 ESP Fit Center 3947 is at -3.856277 2.332940 -2.455657 ESP Fit Center 3948 is at -1.266411 1.412501 -2.455657 ESP Fit Center 3949 is at -1.000393 1.739481 -2.455657 ESP Fit Center 3950 is at -0.832458 2.126105 -2.455657 ESP Fit Center 3951 is at -1.123490 2.543701 -2.683297 ESP Fit Center 3952 is at -1.195822 2.953916 -2.683297 ESP Fit Center 3953 is at -1.404093 3.314652 -2.683297 ESP Fit Center 3954 is at -1.723184 3.582401 -2.683297 ESP Fit Center 3955 is at -2.114606 3.724867 -2.683297 ESP Fit Center 3956 is at -2.531149 3.724867 -2.683297 ESP Fit Center 3957 is at -2.922571 3.582401 -2.683297 ESP Fit Center 3958 is at -3.241661 3.314652 -2.683297 ESP Fit Center 3959 is at -3.449933 2.953916 -2.683297 ESP Fit Center 3960 is at -3.522265 2.543701 -2.683297 ESP Fit Center 3961 is at -3.449933 2.133486 -2.683297 ESP Fit Center 3962 is at -3.241661 1.772750 -2.683297 ESP Fit Center 3963 is at -2.922571 1.505001 -2.683297 ESP Fit Center 3964 is at -2.531149 1.362535 -2.683297 ESP Fit Center 3965 is at -2.114606 1.362535 -2.683297 ESP Fit Center 3966 is at -1.723184 1.505001 -2.683297 ESP Fit Center 3967 is at -1.404093 1.772750 -2.683297 ESP Fit Center 3968 is at -1.195822 2.133486 -2.683297 ESP Fit Center 3969 is at -1.504635 2.543701 -2.850483 ESP Fit Center 3970 is at -1.614258 2.952822 -2.850483 ESP Fit Center 3971 is at -1.913756 3.252320 -2.850483 ESP Fit Center 3972 is at -2.322877 3.361944 -2.850483 ESP Fit Center 3973 is at -2.731999 3.252320 -2.850483 ESP Fit Center 3974 is at -3.031496 2.952822 -2.850483 ESP Fit Center 3975 is at -3.141120 2.543701 -2.850483 ESP Fit Center 3976 is at -3.031496 2.134580 -2.850483 ESP Fit Center 3977 is at -2.731999 1.835082 -2.850483 ESP Fit Center 3978 is at -2.322877 1.725458 -2.850483 ESP Fit Center 3979 is at -1.913756 1.835082 -2.850483 ESP Fit Center 3980 is at -1.614258 2.134580 -2.850483 ESP Fit Center 3981 is at -1.908099 2.543701 -2.952654 ESP Fit Center 3982 is at -2.115488 2.902910 -2.952654 ESP Fit Center 3983 is at -2.530266 2.902910 -2.952654 ESP Fit Center 3984 is at -2.737656 2.543701 -2.952654 ESP Fit Center 3985 is at -2.530266 2.184492 -2.952654 ESP Fit Center 3986 is at -2.115488 2.184492 -2.952654 ESP Fit Center 3987 is at -2.322877 2.543701 -2.987023 ESP Fit Center 3988 is at -0.007250 -3.287924 2.063803 ESP Fit Center 3989 is at -0.208982 -3.637334 1.961632 ESP Fit Center 3990 is at 0.200139 -3.746958 1.961632 ESP Fit Center 3991 is at -0.718645 -3.699667 1.794446 ESP Fit Center 3992 is at -0.399555 -3.967415 1.794446 ESP Fit Center 3993 is at -0.008132 -4.109881 1.794446 ESP Fit Center 3994 is at 0.408410 -4.109881 1.794446 ESP Fit Center 3995 is at 0.799833 -3.967415 1.794446 ESP Fit Center 3996 is at -1.000519 -3.905523 1.566806 ESP Fit Center 3997 is at -0.692456 -4.193235 1.566806 ESP Fit Center 3998 is at -0.318193 -4.387162 1.566806 ESP Fit Center 3999 is at 0.094512 -4.472923 1.566806 ESP Fit Center 4000 is at 0.515052 -4.444157 1.566806 ESP Fit Center 4001 is at 0.912235 -4.302998 1.566806 ESP Fit Center 4002 is at -1.072170 -4.277284 1.284922 ESP Fit Center 4003 is at -0.726873 -4.534348 1.284922 ESP Fit Center 4004 is at -0.331601 -4.704851 1.284922 ESP Fit Center 4005 is at 0.092337 -4.779603 1.284922 ESP Fit Center 4006 is at 0.522087 -4.754573 1.284922 ESP Fit Center 4007 is at 0.934481 -4.631110 1.284922 ESP Fit Center 4008 is at 1.307286 -4.415871 1.284922 ESP Fit Center 4009 is at -1.400582 -4.302890 0.956481 ESP Fit Center 4010 is at -1.091196 -4.596983 0.956481 ESP Fit Center 4011 is at -0.728943 -4.822777 0.956481 ESP Fit Center 4012 is at -0.328652 -4.971029 0.956481 ESP Fit Center 4013 is at 0.093287 -5.035667 0.956481 ESP Fit Center 4014 is at 0.519600 -5.014047 0.956481 ESP Fit Center 4015 is at 0.932835 -4.907053 0.956481 ESP Fit Center 4016 is at 1.316073 -4.719066 0.956481 ESP Fit Center 4017 is at 1.653625 -4.457781 0.956481 ESP Fit Center 4018 is at -1.505308 -4.483436 0.590445 ESP Fit Center 4019 is at -1.190590 -4.770339 0.590445 ESP Fit Center 4020 is at -0.828513 -4.994527 0.590445 ESP Fit Center 4021 is at -0.431406 -5.148367 0.590445 ESP Fit Center 4022 is at -0.012793 -5.226620 0.590445 ESP Fit Center 4023 is at 0.413071 -5.226620 0.590445 ESP Fit Center 4024 is at 0.831684 -5.148367 0.590445 ESP Fit Center 4025 is at 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2.363966 ESP Fit Center 4658 is at -3.873490 -1.300960 2.363966 ESP Fit Center 4659 is at -3.460192 -1.260254 2.363966 ESP Fit Center 4660 is at -3.062777 -1.139699 2.363966 ESP Fit Center 4661 is at -2.696517 -0.943929 2.363966 ESP Fit Center 4662 is at -6.023710 1.022857 1.942571 ESP Fit Center 4663 is at -6.023710 0.612215 1.942571 ESP Fit Center 4664 is at -5.945995 0.208993 1.942571 ESP Fit Center 4665 is at -5.793375 -0.172233 1.942571 ESP Fit Center 4666 is at -5.571365 -0.517688 1.942571 ESP Fit Center 4667 is at -5.287989 -0.814883 1.942571 ESP Fit Center 4668 is at -4.953490 -1.053079 1.942571 ESP Fit Center 4669 is at -5.991986 0.817536 1.521176 ESP Fit Center 4670 is at -5.951280 0.404238 1.521176 ESP Fit Center 4671 is at -5.830725 0.006822 1.521176 ESP Fit Center 4672 is at -5.634955 -0.359438 1.521176 ESP Fit Center 4673 is at -5.825462 0.402631 1.115975 ESP Fit Center 4674 is at -5.696543 0.005860 1.115975 ESP Fit Center 4675 is at -4.021107 3.367031 3.634014 ESP Fit Center 4676 is at -4.434405 3.256288 3.634014 ESP Fit Center 4677 is at -4.736960 2.953733 3.634014 ESP Fit Center 4678 is at -4.847703 2.540435 3.634014 ESP Fit Center 4679 is at -3.812723 3.722235 3.434409 ESP Fit Center 4680 is at -4.229490 3.722235 3.434409 ESP Fit Center 4681 is at -4.621122 3.579693 3.434409 ESP Fit Center 4682 is at -4.940384 3.311800 3.434409 ESP Fit Center 4683 is at -5.148767 2.950870 3.434409 ESP Fit Center 4684 is at -5.221138 2.540435 3.434409 ESP Fit Center 4685 is at -3.318426 3.896547 3.165785 ESP Fit Center 4686 is at -3.710358 4.035839 3.165785 ESP Fit Center 4687 is at -4.125337 4.064225 3.165785 ESP Fit Center 4688 is at -4.532585 3.979597 3.165785 ESP Fit Center 4689 is at -4.901900 3.788234 3.165785 ESP Fit Center 4690 is at -5.205890 3.504327 3.165785 ESP Fit Center 4691 is at -5.422010 3.148933 3.165785 ESP Fit Center 4692 is at -5.534231 2.748409 3.165785 ESP Fit Center 4693 is at -5.534231 2.332460 3.165785 ESP Fit Center 4694 is at -3.309757 4.189527 2.838466 ESP Fit Center 4695 is at -3.709239 4.309124 2.838466 ESP Fit Center 4696 is at -4.125533 4.333370 2.838466 ESP Fit Center 4697 is at -4.536198 4.260959 2.838466 ESP Fit Center 4698 is at -4.919094 4.095794 2.838466 ESP Fit Center 4699 is at -5.253579 3.846779 2.838466 ESP Fit Center 4700 is at -5.521621 3.527339 2.838466 ESP Fit Center 4701 is at -5.708770 3.154694 2.838466 ESP Fit Center 4702 is at -5.804937 2.748934 2.838466 ESP Fit Center 4703 is at -5.804937 2.331935 2.838466 ESP Fit Center 4704 is at -3.023317 4.268657 2.465031 ESP Fit Center 4705 is at -3.404438 4.438344 2.465031 ESP Fit Center 4706 is at -3.812512 4.525082 2.465031 ESP Fit Center 4707 is at -4.229701 4.525082 2.465031 ESP Fit Center 4708 is at -4.637775 4.438344 2.465031 ESP Fit Center 4709 is at -5.018896 4.268657 2.465031 ESP Fit Center 4710 is at -5.356410 4.023439 2.465031 ESP Fit Center 4711 is at -5.635564 3.713407 2.465031 ESP Fit Center 4712 is at -5.844159 3.352110 2.465031 ESP Fit Center 4713 is at -5.973078 2.955339 2.465031 ESP Fit Center 4714 is at -6.016686 2.540435 2.465031 ESP Fit Center 4715 is at -5.973078 2.125530 2.465031 ESP Fit Center 4716 is at -2.844133 4.301900 2.059829 ESP Fit Center 4717 is at -3.210393 4.497670 2.059829 ESP Fit Center 4718 is at -3.607808 4.618224 2.059829 ESP Fit Center 4719 is at -4.021107 4.658931 2.059829 ESP Fit Center 4720 is at -4.434405 4.618224 2.059829 ESP Fit Center 4721 is at -4.831820 4.497670 2.059829 ESP Fit Center 4722 is at -5.198080 4.301900 2.059829 ESP Fit Center 4723 is at -5.519110 4.038438 2.059829 ESP Fit Center 4724 is at -5.782572 3.717408 2.059829 ESP Fit Center 4725 is at -5.978342 3.351148 2.059829 ESP Fit Center 4726 is at -6.098896 2.953733 2.059829 ESP Fit Center 4727 is at -6.139603 2.540435 2.059829 ESP Fit Center 4728 is at -6.098896 2.127136 2.059829 ESP Fit Center 4729 is at -3.123810 4.505240 1.638434 ESP Fit Center 4730 is at -3.511867 4.639548 1.638434 ESP Fit Center 4731 is at -3.918330 4.697988 1.638434 ESP Fit Center 4732 is at -4.328507 4.678449 1.638434 ESP Fit Center 4733 is at -4.727573 4.581636 1.638434 ESP Fit Center 4734 is at -5.101107 4.411049 1.638434 ESP Fit Center 4735 is at -5.435606 4.172854 1.638434 ESP Fit Center 4736 is at -5.718981 3.875658 1.638434 ESP Fit Center 4737 is at -5.940991 3.530204 1.638434 ESP Fit Center 4738 is at -6.093611 3.148977 1.638434 ESP Fit Center 4739 is at -6.171326 2.745756 1.638434 ESP Fit Center 4740 is at -6.171326 2.335114 1.638434 ESP Fit Center 4741 is at -6.093611 1.931892 1.638434 ESP Fit Center 4742 is at -3.607808 4.618224 1.217039 ESP Fit Center 4743 is at -4.021107 4.658931 1.217039 ESP Fit Center 4744 is at -4.434405 4.618224 1.217039 ESP Fit Center 4745 is at -4.831820 4.497670 1.217039 ESP Fit Center 4746 is at -5.198080 4.301900 1.217039 ESP Fit Center 4747 is at -5.519110 4.038438 1.217039 ESP Fit Center 4748 is at -5.782572 3.717408 1.217039 ESP Fit Center 4749 is at -5.978342 3.351148 1.217039 ESP Fit Center 4750 is at -6.098896 2.953733 1.217039 ESP Fit Center 4751 is at -6.139603 2.540435 1.217039 ESP Fit Center 4752 is at -6.098896 2.127136 1.217039 ESP Fit Center 4753 is at -4.229701 4.525082 0.811838 ESP Fit Center 4754 is at -4.637775 4.438344 0.811838 ESP Fit Center 4755 is at -5.018896 4.268657 0.811838 ESP Fit Center 4756 is at -5.356410 4.023439 0.811838 ESP Fit Center 4757 is at -5.635564 3.713407 0.811838 ESP Fit Center 4758 is at -5.844159 3.352110 0.811838 ESP Fit Center 4759 is at -5.973078 2.955339 0.811838 ESP Fit Center 4760 is at -6.016686 2.540435 0.811838 ESP Fit Center 4761 is at -5.973078 2.125530 0.811838 ESP Fit Center 4762 is at -4.919094 4.095794 0.438403 ESP Fit Center 4763 is at -5.253579 3.846779 0.438403 ESP Fit Center 4764 is at -5.521621 3.527339 0.438403 ESP Fit Center 4765 is at -5.708770 3.154694 0.438403 ESP Fit Center 4766 is at -5.804937 2.748934 0.438403 ESP Fit Center 4767 is at -5.804937 2.331935 0.438403 ESP Fit Center 4768 is at -5.205890 3.504327 0.111084 ESP Fit Center 4769 is at -5.422010 3.148933 0.111084 ESP Fit Center 4770 is at -5.534231 2.748409 0.111084 ESP Fit Center 4771 is at -2.808137 -3.878371 1.138086 ESP Fit Center 4772 is at -3.392904 -3.803005 0.869462 ESP Fit Center 4773 is at -3.088914 -4.086912 0.869462 ESP Fit Center 4774 is at -2.719599 -4.278276 0.869462 ESP Fit Center 4775 is at -2.312351 -4.362903 0.869462 ESP Fit Center 4776 is at -1.897372 -4.334518 0.869462 ESP Fit Center 4777 is at -3.895785 -3.453372 0.542143 ESP Fit Center 4778 is at -3.708636 -3.826017 0.542143 ESP Fit Center 4779 is at -3.440593 -4.145457 0.542143 ESP Fit Center 4780 is at -3.106108 -4.394472 0.542143 ESP Fit Center 4781 is at -2.723212 -4.559637 0.542143 ESP Fit Center 4782 is at -2.312547 -4.632049 0.542143 ESP Fit Center 4783 is at -1.896253 -4.607802 0.542143 ESP Fit Center 4784 is at -4.031174 -3.650788 0.168708 ESP Fit Center 4785 is at -3.822579 -4.012085 0.168708 ESP Fit Center 4786 is at -3.543424 -4.322118 0.168708 ESP Fit Center 4787 is at -3.205911 -4.567336 0.168708 ESP Fit Center 4788 is at -2.824789 -4.737022 0.168708 ESP Fit Center 4789 is at -2.416716 -4.823761 0.168708 ESP Fit Center 4790 is at -1.999526 -4.823761 0.168708 ESP Fit Center 4791 is at -1.591453 -4.737022 0.168708 ESP Fit Center 4792 is at -4.165356 -3.649826 -0.236493 ESP Fit Center 4793 is at -3.969586 -4.016086 -0.236493 ESP Fit Center 4794 is at -3.706124 -4.337116 -0.236493 ESP Fit Center 4795 is at -3.385094 -4.600578 -0.236493 ESP Fit Center 4796 is at -3.018834 -4.796348 -0.236493 ESP Fit Center 4797 is at -2.621419 -4.916903 -0.236493 ESP Fit Center 4798 is at -2.208121 -4.957609 -0.236493 ESP Fit Center 4799 is at -1.794823 -4.916903 -0.236493 ESP Fit Center 4800 is at -4.128005 -3.828882 -0.657889 ESP Fit Center 4801 is at -3.905996 -4.174336 -0.657889 ESP Fit Center 4802 is at -3.622620 -4.471532 -0.657889 ESP Fit Center 4803 is at -3.288121 -4.709728 -0.657889 ESP Fit Center 4804 is at -2.914588 -4.880315 -0.657889 ESP Fit Center 4805 is at -2.515521 -4.977127 -0.657889 ESP Fit Center 4806 is at -2.105344 -4.996666 -0.657889 ESP Fit Center 4807 is at -1.698882 -4.938226 -0.657889 ESP Fit Center 4808 is at -4.165356 -3.649826 -1.079284 ESP Fit Center 4809 is at -3.969586 -4.016086 -1.079284 ESP Fit Center 4810 is at -3.706124 -4.337116 -1.079284 ESP Fit Center 4811 is at -3.385094 -4.600578 -1.079284 ESP Fit Center 4812 is at -3.018834 -4.796348 -1.079284 ESP Fit Center 4813 is at -2.621419 -4.916903 -1.079284 ESP Fit Center 4814 is at -2.208121 -4.957609 -1.079284 ESP Fit Center 4815 is at -1.794823 -4.916903 -1.079284 ESP Fit Center 4816 is at -1.397407 -4.796348 -1.079284 ESP Fit Center 4817 is at -4.031174 -3.650788 -1.484485 ESP Fit Center 4818 is at -3.822579 -4.012085 -1.484485 ESP Fit Center 4819 is at -3.543424 -4.322118 -1.484485 ESP Fit Center 4820 is at -3.205911 -4.567336 -1.484485 ESP Fit Center 4821 is at -2.824789 -4.737022 -1.484485 ESP Fit Center 4822 is at -2.416716 -4.823761 -1.484485 ESP Fit Center 4823 is at -1.999526 -4.823761 -1.484485 ESP Fit Center 4824 is at -1.591453 -4.737022 -1.484485 ESP Fit Center 4825 is at -3.895785 -3.453372 -1.857920 ESP Fit Center 4826 is at -3.708636 -3.826017 -1.857920 ESP Fit Center 4827 is at -3.440593 -4.145457 -1.857920 ESP Fit Center 4828 is at -3.106108 -4.394472 -1.857920 ESP Fit Center 4829 is at -2.723212 -4.559637 -1.857920 ESP Fit Center 4830 is at -2.312547 -4.632049 -1.857920 ESP Fit Center 4831 is at -1.896253 -4.607802 -1.857920 ESP Fit Center 4832 is at -1.496772 -4.488205 -1.857920 ESP Fit Center 4833 is at -3.721246 -3.047087 -2.185239 ESP Fit Center 4834 is at -3.609024 -3.447611 -2.185239 ESP Fit Center 4835 is at -3.392904 -3.803005 -2.185239 ESP Fit Center 4836 is at -3.088914 -4.086912 -2.185239 ESP Fit Center 4837 is at -2.719599 -4.278276 -2.185239 ESP Fit Center 4838 is at -2.312351 -4.362903 -2.185239 ESP Fit Center 4839 is at -1.897372 -4.334518 -2.185239 ESP Fit Center 4840 is at -1.505440 -4.195225 -2.185239 ESP Fit Center 4841 is at -3.408153 -2.839113 -2.453863 ESP Fit Center 4842 is at -3.335782 -3.249548 -2.453863 ESP Fit Center 4843 is at -3.127398 -3.610478 -2.453863 ESP Fit Center 4844 is at -2.808137 -3.878371 -2.453863 ESP Fit Center 4845 is at -2.416504 -4.020913 -2.453863 ESP Fit Center 4846 is at -1.999738 -4.020913 -2.453863 ESP Fit Center 4847 is at -1.608105 -3.878371 -2.453863 ESP Fit Center 4848 is at -2.923974 -3.252411 -2.653468 ESP Fit Center 4849 is at -2.621419 -3.554966 -2.653468 ESP Fit Center 4850 is at -2.208121 -3.665709 -2.653468 ESP Fit Center 4851 is at -1.794823 -3.554966 -2.653468 ESP Fit Center 4852 is at -2.418818 -3.204052 -2.776385 ESP Fit Center 4853 is at -0.226934 1.787637 2.411191 ESP Fit Center 4854 is at 0.278222 1.835996 2.288274 ESP Fit Center 4855 is at -0.024333 2.138551 2.288274 ESP Fit Center 4856 is at 0.762401 1.422698 2.088669 ESP Fit Center 4857 is at 0.690030 1.833133 2.088669 ESP Fit Center 4858 is at 0.481647 2.194063 2.088669 ESP Fit Center 4859 is at 0.162385 2.461956 2.088669 ESP Fit Center 4860 is at -0.229248 2.604498 2.088669 ESP Fit Center 4861 is at 1.033081 1.834772 1.820045 ESP Fit Center 4862 is at 0.867367 2.216285 1.820045 ESP Fit Center 4863 is at 0.604867 2.538941 1.820045 ESP Fit Center 4864 is at 0.265050 2.778810 1.820045 ESP Fit Center 4865 is at -0.126882 2.918102 1.820045 ESP Fit Center 4866 is at -0.541861 2.946488 1.820045 ESP Fit Center 4867 is at 0.938165 2.577128 1.492726 ESP Fit Center 4868 is at 0.634850 2.863290 1.492726 ESP Fit Center 4869 is at 0.273718 3.071790 1.492726 ESP Fit Center 4870 is at -0.125763 3.191387 1.492726 ESP Fit Center 4871 is at -0.542058 3.215634 1.492726 ESP Fit Center 4872 is at 0.897672 2.905703 1.119291 ESP Fit Center 4873 is at 0.560159 3.150921 1.119291 ESP Fit Center 4874 is at 0.179037 3.320607 1.119291 ESP Fit Center 4875 is at -0.229036 3.407346 1.119291 ESP Fit Center 4876 is at 1.060372 2.920701 0.714090 ESP Fit Center 4877 is at 0.739342 3.184163 0.714090 ESP Fit Center 4878 is at 0.373082 3.379933 0.714090 ESP Fit Center 4879 is at -0.024333 3.500488 0.714090 ESP Fit Center 4880 is at 0.815292 3.182182 0.292695 ESP Fit Center 4881 is at 0.459665 3.387503 0.292695 ESP Fit Center 4882 is at 0.071608 3.521811 0.292695 ESP Fit Center 4883 is at 0.739342 3.184163 -0.128701 ESP Fit Center 4884 is at 0.373082 3.379933 -0.128701 ESP Fit Center 4885 is at 0.179037 3.320607 -0.533902 ESP Fit Center 4886 is at 0.273718 3.071790 -0.907337 ESP Fit Center 4887 is at 1.362320 0.847154 2.531904 ESP Fit Center 4888 is at 0.962287 0.701553 2.531904 ESP Fit Center 4889 is at 0.636176 0.427914 2.531904 ESP Fit Center 4890 is at 1.985925 1.172945 2.310532 ESP Fit Center 4891 is at 1.575174 1.227022 2.310532 ESP Fit Center 4892 is at 1.164423 1.172945 2.310532 ESP Fit Center 4893 is at 0.781664 1.014401 2.310532 ESP Fit Center 4894 is at 1.575174 1.549190 2.035375 ESP Fit Center 4895 is at 1.150339 1.501323 2.035375 ESP Fit Center 4896 is at 2.403540 -2.080118 -1.783002 ESP Fit Center 4897 is at 2.765533 -1.852662 -1.783002 ESP Fit Center 4898 is at 3.067837 -1.550358 -1.783002 ESP Fit Center 4899 is at 1.985925 -1.892942 -2.058159 ESP Fit Center 4900 is at 2.368684 -1.734398 -2.058159 ESP Fit Center 4901 is at 2.697367 -1.482191 -2.058159 ESP Fit Center 4902 is at 1.788027 -1.567150 -2.279531 ESP Fit Center 4903 is at 2.188061 -1.421550 -2.279531 ESP Fit Center 4904 is at 1.575174 -1.194344 -2.441666 ESP Fit Center 4905 is at -2.467353 1.872020 4.287784 ESP Fit Center 4906 is at -2.045958 1.872020 4.246280 ESP Fit Center 4907 is at -2.256656 2.236959 4.246280 ESP Fit Center 4908 is at -2.678051 2.236959 4.246280 ESP Fit Center 4909 is at -2.888748 1.872020 4.246280 ESP Fit Center 4910 is at -2.678051 1.507081 4.246280 ESP Fit Center 4911 is at -2.256656 1.507081 4.246280 ESP Fit Center 4912 is at -1.640757 1.872020 4.123363 ESP Fit Center 4913 is at -1.751500 2.285318 4.123363 ESP Fit Center 4914 is at -2.054055 2.587873 4.123363 ESP Fit Center 4915 is at -2.467353 2.698616 4.123363 ESP Fit Center 4916 is at -2.880651 2.587873 4.123363 ESP Fit Center 4917 is at -2.467353 1.045424 4.123363 ESP Fit Center 4918 is at -2.054055 1.156167 4.123363 ESP Fit Center 4919 is at -1.751500 1.458722 4.123363 ESP Fit Center 4920 is at -1.267322 1.872020 3.923758 ESP Fit Center 4921 is at -1.339692 2.282455 3.923758 ESP Fit Center 4922 is at -1.548076 2.643386 3.923758 ESP Fit Center 4923 is at -1.867337 2.911278 3.923758 ESP Fit Center 4924 is at -2.258970 3.053821 3.923758 ESP Fit Center 4925 is at -2.675737 3.053821 3.923758 ESP Fit Center 4926 is at -2.258970 0.690220 3.923758 ESP Fit Center 4927 is at -1.867337 0.832762 3.923758 ESP Fit Center 4928 is at -1.548076 1.100655 3.923758 ESP Fit Center 4929 is at -1.339692 1.461585 3.923758 ESP Fit Center 4930 is at -0.940003 1.872020 3.655134 ESP Fit Center 4931 is at -0.996641 2.284094 3.655134 ESP Fit Center 4932 is at -1.162355 2.665607 3.655134 ESP Fit Center 4933 is at -1.424855 2.988263 3.655134 ESP Fit Center 4934 is at -1.764673 3.228132 3.655134 ESP Fit Center 4935 is at -2.156605 3.367425 3.655134 ESP Fit Center 4936 is at -2.571583 3.395810 3.655134 ESP Fit Center 4937 is at -2.156605 0.376615 3.655134 ESP Fit Center 4938 is at -1.764673 0.515908 3.655134 ESP Fit Center 4939 is at -1.424855 0.755777 3.655134 ESP Fit Center 4940 is at -1.162355 1.078433 3.655134 ESP Fit Center 4941 is at -0.996641 1.459946 3.655134 ESP Fit Center 4942 is at -0.671379 1.872020 3.327815 ESP Fit Center 4943 is at -0.719790 2.286200 3.327815 ESP Fit Center 4944 is at -0.862412 2.678052 3.327815 ESP Fit Center 4945 is at -1.091557 3.026450 3.327815 ESP Fit Center 4946 is at -1.394872 3.312613 3.327815 ESP Fit Center 4947 is at -1.756004 3.521113 3.327815 ESP Fit Center 4948 is at -2.155486 3.640710 3.327815 ESP Fit Center 4949 is at -2.571780 3.664956 3.327815 ESP Fit Center 4950 is at -1.756004 0.222928 3.327815 ESP Fit Center 4951 is at -1.394872 0.431427 3.327815 ESP Fit Center 4952 is at -1.091557 0.717590 3.327815 ESP Fit Center 4953 is at -0.862412 1.065988 3.327815 ESP Fit Center 4954 is at -0.719790 1.457840 3.327815 ESP Fit Center 4955 is at -0.471774 1.872020 2.954380 ESP Fit Center 4956 is at -0.515382 2.286924 2.954380 ESP Fit Center 4957 is at -0.644300 2.683696 2.954380 ESP Fit Center 4958 is at -0.852895 3.044992 2.954380 ESP Fit Center 4959 is at -1.132050 3.355025 2.954380 ESP Fit Center 4960 is at -1.469563 3.600243 2.954380 ESP Fit Center 4961 is at -1.850685 3.769929 2.954380 ESP Fit Center 4962 is at -2.258758 3.856668 2.954380 ESP Fit Center 4963 is at -1.469563 0.143797 2.954380 ESP Fit Center 4964 is at -1.132050 0.389015 2.954380 ESP Fit Center 4965 is at -0.852895 0.699048 2.954380 ESP Fit Center 4966 is at -0.644300 1.060345 2.954380 ESP Fit Center 4967 is at -0.515382 1.457116 2.954380 ESP Fit Center 4968 is at -0.348857 1.872020 2.549179 ESP Fit Center 4969 is at -0.389563 2.285318 2.549179 ESP Fit Center 4970 is at -0.510118 2.682734 2.549179 ESP Fit Center 4971 is at -0.705888 3.048994 2.549179 ESP Fit Center 4972 is at -0.969350 3.370023 2.549179 ESP Fit Center 4973 is at -1.290380 3.633485 2.549179 ESP Fit Center 4974 is at -1.656640 3.829255 2.549179 ESP Fit Center 4975 is at -2.054055 3.949810 2.549179 ESP Fit Center 4976 is at -0.389563 1.458722 2.549179 ESP Fit Center 4977 is at -0.462079 2.674811 2.127784 ESP Fit Center 4978 is at -0.650246 3.039804 2.127784 ESP Fit Center 4979 is at -0.904088 3.362591 2.127784 ESP Fit Center 4980 is at -1.214430 3.631504 2.127784 ESP Fit Center 4981 is at -1.570057 3.836825 2.127784 ESP Fit Center 4982 is at -1.958114 3.971133 2.127784 ESP Fit Center 4983 is at -0.705888 3.048994 1.706388 ESP Fit Center 4984 is at -0.969350 3.370023 1.706388 ESP Fit Center 4985 is at -1.290380 3.633485 1.706388 ESP Fit Center 4986 is at -1.656640 3.829255 1.706388 ESP Fit Center 4987 is at -2.270473 4.354637 1.376541 ESP Fit Center 4988 is at -2.662106 4.497180 1.376541 ESP Fit Center 4989 is at -3.078872 4.497180 1.376541 ESP Fit Center 4990 is at -2.167808 4.671491 1.107918 ESP Fit Center 4991 is at -2.559740 4.810784 1.107918 ESP Fit Center 4992 is at -2.974719 4.839169 1.107918 ESP Fit Center 4993 is at -3.381968 4.754542 1.107918 ESP Fit Center 4994 is at -1.798008 4.755972 0.780599 ESP Fit Center 4995 is at -2.159140 4.964472 0.780599 ESP Fit Center 4996 is at -2.558621 5.084069 0.780599 ESP Fit Center 4997 is at -2.974916 5.108315 0.780599 ESP Fit Center 4998 is at -3.385580 5.035904 0.780599 ESP Fit Center 4999 is at -3.768476 4.870739 0.780599 ESP Fit Center 5000 is at -4.102961 4.621724 0.780599 ESP Fit Center 5001 is at -1.535186 4.798384 0.407163 ESP Fit Center 5002 is at -1.872699 5.043602 0.407163 ESP Fit Center 5003 is at -2.253821 5.213288 0.407163 ESP Fit Center 5004 is at -2.661894 5.300027 0.407163 ESP Fit Center 5005 is at -3.079084 5.300027 0.407163 ESP Fit Center 5006 is at -3.487157 5.213288 0.407163 ESP Fit Center 5007 is at -3.868279 5.043602 0.407163 ESP Fit Center 5008 is at -4.205793 4.798384 0.407163 ESP Fit Center 5009 is at -4.484947 4.488352 0.407163 ESP Fit Center 5010 is at -1.693516 5.076845 0.001962 ESP Fit Center 5011 is at -2.059776 5.272615 0.001962 ESP Fit Center 5012 is at -2.457191 5.393169 0.001962 ESP Fit Center 5013 is at -2.870489 5.433876 0.001962 ESP Fit Center 5014 is at -3.283787 5.393169 0.001962 ESP Fit Center 5015 is at -3.681202 5.272615 0.001962 ESP Fit Center 5016 is at -4.047462 5.076845 0.001962 ESP Fit Center 5017 is at -4.368492 4.813382 0.001962 ESP Fit Center 5018 is at -4.631954 4.492353 0.001962 ESP Fit Center 5019 is at -4.827724 4.126093 0.001962 ESP Fit Center 5020 is at -4.948279 3.728677 0.001962 ESP Fit Center 5021 is at -1.617566 5.074863 -0.419433 ESP Fit Center 5022 is at -1.973193 5.280184 -0.419433 ESP Fit Center 5023 is at -2.361250 5.414492 -0.419433 ESP Fit Center 5024 is at -2.767712 5.472933 -0.419433 ESP Fit Center 5025 is at -3.177889 5.453394 -0.419433 ESP Fit Center 5026 is at -3.576956 5.356581 -0.419433 ESP Fit Center 5027 is at -3.950489 5.185994 -0.419433 ESP Fit Center 5028 is at -4.284988 4.947798 -0.419433 ESP Fit Center 5029 is at -4.568364 4.650603 -0.419433 ESP Fit Center 5030 is at -4.790374 4.305149 -0.419433 ESP Fit Center 5031 is at -4.942994 3.923922 -0.419433 ESP Fit Center 5032 is at -5.020708 3.520700 -0.419433 ESP Fit Center 5033 is at -1.693516 5.076845 -0.840828 ESP Fit Center 5034 is at -2.059776 5.272615 -0.840828 ESP Fit Center 5035 is at -2.457191 5.393169 -0.840828 ESP Fit Center 5036 is at -2.870489 5.433876 -0.840828 ESP Fit Center 5037 is at -3.283787 5.393169 -0.840828 ESP Fit Center 5038 is at -3.681202 5.272615 -0.840828 ESP Fit Center 5039 is at -4.047462 5.076845 -0.840828 ESP Fit Center 5040 is at -4.368492 4.813382 -0.840828 ESP Fit Center 5041 is at -4.631954 4.492353 -0.840828 ESP Fit Center 5042 is at -4.827724 4.126093 -0.840828 ESP Fit Center 5043 is at -4.948279 3.728677 -0.840828 ESP Fit Center 5044 is at -4.988985 3.315379 -0.840828 ESP Fit Center 5045 is at -1.872699 5.043602 -1.246029 ESP Fit Center 5046 is at -2.253821 5.213288 -1.246029 ESP Fit Center 5047 is at -2.661894 5.300027 -1.246029 ESP Fit Center 5048 is at -3.079084 5.300027 -1.246029 ESP Fit Center 5049 is at -3.487157 5.213288 -1.246029 ESP Fit Center 5050 is at -3.868279 5.043602 -1.246029 ESP Fit Center 5051 is at -4.205793 4.798384 -1.246029 ESP Fit Center 5052 is at -4.484947 4.488352 -1.246029 ESP Fit Center 5053 is at -4.693542 4.127055 -1.246029 ESP Fit Center 5054 is at -4.822461 3.730284 -1.246029 ESP Fit Center 5055 is at -4.866069 3.315379 -1.246029 ESP Fit Center 5056 is at -1.798008 4.755972 -1.619465 ESP Fit Center 5057 is at -2.159140 4.964472 -1.619465 ESP Fit Center 5058 is at -2.558621 5.084069 -1.619465 ESP Fit Center 5059 is at -2.974916 5.108315 -1.619465 ESP Fit Center 5060 is at -3.385580 5.035904 -1.619465 ESP Fit Center 5061 is at -3.768476 4.870739 -1.619465 ESP Fit Center 5062 is at -4.102961 4.621724 -1.619465 ESP Fit Center 5063 is at -4.371004 4.302283 -1.619465 ESP Fit Center 5064 is at -4.558153 3.929639 -1.619465 ESP Fit Center 5065 is at -4.654320 3.523879 -1.619465 ESP Fit Center 5066 is at -4.654320 3.106879 -1.619465 ESP Fit Center 5067 is at -2.167808 4.671491 -1.946784 ESP Fit Center 5068 is at -2.559740 4.810784 -1.946784 ESP Fit Center 5069 is at -2.974719 4.839169 -1.946784 ESP Fit Center 5070 is at -3.381968 4.754542 -1.946784 ESP Fit Center 5071 is at -3.751282 4.563179 -1.946784 ESP Fit Center 5072 is at -4.055272 4.279272 -1.946784 ESP Fit Center 5073 is at -4.271392 3.923877 -1.946784 ESP Fit Center 5074 is at -4.383614 3.523354 -1.946784 ESP Fit Center 5075 is at -4.383614 3.107405 -1.946784 ESP Fit Center 5076 is at -2.662106 4.497180 -2.215407 ESP Fit Center 5077 is at -3.078872 4.497180 -2.215407 ESP Fit Center 5078 is at -3.470505 4.354637 -2.215407 ESP Fit Center 5079 is at -3.789767 4.086745 -2.215407 ESP Fit Center 5080 is at -3.998150 3.725814 -2.215407 ESP Fit Center 5081 is at -4.070521 3.315379 -2.215407 ESP Fit Center 5082 is at -2.870489 4.141976 -2.415013 ESP Fit Center 5083 is at -3.283787 4.031233 -2.415013 ESP Fit Center 5084 is at -3.586342 3.728677 -2.415013 ESP Fit Center 5085 is at 2.174207 1.566175 2.076850 ESP Fit Center 5086 is at 1.961354 1.938981 1.914715 ESP Fit Center 5087 is at 1.561320 1.793381 1.914715 ESP Fit Center 5088 is at 2.174207 2.318849 1.693343 ESP Fit Center 5089 is at 1.763456 2.264773 1.693343 ESP Fit Center 5090 is at 1.380697 2.106229 1.693343 ESP Fit Center 5091 is at 2.174207 2.641017 1.418186 ESP Fit Center 5092 is at 1.749373 2.593150 1.418186 ESP Fit Center 5093 is at 1.345841 2.451948 1.418186 ESP Fit Center 5094 is at 1.863342 2.893942 1.096017 ESP Fit Center 5095 is at 1.459778 2.796038 1.096017 ESP Fit Center 5096 is at 2.174207 3.137547 0.734772 ESP Fit Center 5097 is at 1.756459 3.100999 0.734772 ESP Fit Center 5098 is at 1.351403 2.992464 0.734772 ESP Fit Center 5099 is at 1.962156 3.290911 0.343343 ESP Fit Center 5100 is at 1.543837 3.221106 0.343343 ESP Fit Center 5101 is at 1.142713 3.083400 0.343343 ESP Fit Center 5102 is at 1.350133 3.268067 -0.068630 ESP Fit Center 5103 is at 3.377066 -1.351583 -1.716777 ESP Fit Center 5104 is at 3.081617 -1.255122 -2.078023 ESP Fit Center 5105 is at 2.174207 -1.177359 -2.400191 ESP Fit Center 5106 is at 2.599042 -1.129492 -2.400191 ESP Fit Center 5107 is at 3.002573 -0.988290 -2.400191 ESP Fit Center 5108 is at 3.364567 -0.760834 -2.400191 ESP Fit Center 5109 is at 0.799807 -0.061681 -2.675349 ESP Fit Center 5110 is at 1.052014 -0.390364 -2.675349 ESP Fit Center 5111 is at 1.380697 -0.642571 -2.675349 ESP Fit Center 5112 is at 1.763456 -0.801115 -2.675349 ESP Fit Center 5113 is at 2.174207 -0.855191 -2.675349 ESP Fit Center 5114 is at 2.584958 -0.801115 -2.675349 ESP Fit Center 5115 is at 2.967717 -0.642571 -2.675349 ESP Fit Center 5116 is at 3.296400 -0.390364 -2.675349 ESP Fit Center 5117 is at 1.235210 -0.056083 -2.896720 ESP Fit Center 5118 is at 1.561320 -0.329723 -2.896720 ESP Fit Center 5119 is at 1.961354 -0.475323 -2.896720 ESP Fit Center 5120 is at 2.387061 -0.475323 -2.896720 ESP Fit Center 5121 is at 2.787094 -0.329723 -2.896720 ESP Fit Center 5122 is at 3.113205 -0.056083 -2.896720 ESP Fit Center 5123 is at 3.008553 0.731829 -3.058855 ESP Fit Center 5124 is at 1.451642 0.314656 -3.058855 ESP Fit Center 5125 is at 1.757034 0.009264 -3.058855 ESP Fit Center 5126 is at 2.174207 -0.102517 -3.058855 ESP Fit Center 5127 is at 2.591380 0.009264 -3.058855 ESP Fit Center 5128 is at 2.896772 0.314656 -3.058855 ESP Fit Center 5129 is at 2.596580 0.731829 -3.157761 ESP Fit Center 5130 is at 2.385394 1.097615 -3.157761 ESP Fit Center 5131 is at 1.963021 0.366043 -3.157761 ESP Fit Center 5132 is at 2.385394 0.366043 -3.157761 ESP Fit Center 5133 is at 2.174207 0.731829 -3.191003 ESP Fit Center 5134 is at 3.316957 2.208542 2.080592 ESP Fit Center 5135 is at 2.916924 2.062942 2.080592 ESP Fit Center 5136 is at 2.590813 1.789303 2.080592 ESP Fit Center 5137 is at 3.940562 2.534334 1.859220 ESP Fit Center 5138 is at 3.529811 2.588410 1.859220 ESP Fit Center 5139 is at 3.119060 2.534334 1.859220 ESP Fit Center 5140 is at 2.736301 2.375790 1.859220 ESP Fit Center 5141 is at 2.407618 2.123583 1.859220 ESP Fit Center 5142 is at 3.954645 2.862711 1.584062 ESP Fit Center 5143 is at 3.529811 2.910578 1.584062 ESP Fit Center 5144 is at 3.104976 2.862711 1.584062 ESP Fit Center 5145 is at 2.701445 2.721509 1.584062 ESP Fit Center 5146 is at 2.339451 2.494054 1.584062 ESP Fit Center 5147 is at 2.815381 3.065599 1.261894 ESP Fit Center 5148 is at 2.437638 2.893089 1.261894 ESP Fit Center 5149 is at 2.326952 3.084803 0.900648 ESP Fit Center 5150 is at 3.633746 -1.180482 -1.912146 ESP Fit Center 5151 is at 4.044790 -1.121382 -1.912146 ESP Fit Center 5152 is at 3.529811 -0.907798 -2.234314 ESP Fit Center 5153 is at 3.954645 -0.859931 -2.234314 ESP Fit Center 5154 is at 4.358177 -0.718729 -2.234314 ESP Fit Center 5155 is at 4.720170 -0.491273 -2.234314 ESP Fit Center 5156 is at 5.022474 -0.188969 -2.234314 ESP Fit Center 5157 is at 3.529811 -0.585630 -2.509472 ESP Fit Center 5158 is at 3.940562 -0.531554 -2.509472 ESP Fit Center 5159 is at 4.323321 -0.373010 -2.509472 ESP Fit Center 5160 is at 4.652004 -0.120803 -2.509472 ESP Fit Center 5161 is at 3.742664 -0.205762 -2.730844 ESP Fit Center 5162 is at 4.142698 -0.060162 -2.730844 ESP Fit Center 5163 is at 3.529811 0.167044 -2.892979 ESP Fit Center 5164 is at 5.013788 0.564246 3.031664 ESP Fit Center 5165 is at 4.708396 0.869638 3.031664 ESP Fit Center 5166 is at 4.291223 0.981419 3.031664 ESP Fit Center 5167 is at 5.516998 0.147073 2.869529 ESP Fit Center 5168 is at 5.443075 0.566313 2.869529 ESP Fit Center 5169 is at 5.230221 0.934986 2.869529 ESP Fit Center 5170 is at 4.904111 1.208625 2.869529 ESP Fit Center 5171 is at 4.504077 1.354225 2.869529 ESP Fit Center 5172 is at 4.078370 1.354225 2.869529 ESP Fit Center 5173 is at 3.678336 1.208625 2.869529 ESP Fit Center 5174 is at 5.665623 0.940583 2.648157 ESP Fit Center 5175 is at 5.413416 1.269266 2.648157 ESP Fit Center 5176 is at 5.084734 1.521473 2.648157 ESP Fit Center 5177 is at 4.701974 1.680017 2.648157 ESP Fit Center 5178 is at 4.291223 1.734093 2.648157 ESP Fit Center 5179 is at 3.880472 1.680017 2.648157 ESP Fit Center 5180 is at 3.497713 1.521473 2.648157 ESP Fit Center 5181 is at 3.169031 1.269266 2.648157 ESP Fit Center 5182 is at 5.824167 -0.263678 2.648157 ESP Fit Center 5183 is at 5.481583 1.639737 2.372999 ESP Fit Center 5184 is at 5.119589 1.867192 2.372999 ESP Fit Center 5185 is at 4.716058 2.008394 2.372999 ESP Fit Center 5186 is at 4.291223 2.056261 2.372999 ESP Fit Center 5187 is at 3.866389 2.008394 2.372999 ESP Fit Center 5188 is at 3.462858 1.867192 2.372999 ESP Fit Center 5189 is at 3.100864 1.639737 2.372999 ESP Fit Center 5190 is at 2.798560 1.337433 2.372999 ESP Fit Center 5191 is at 5.558268 1.926389 2.050831 ESP Fit Center 5192 is at 5.198634 2.134024 2.050831 ESP Fit Center 5193 is at 4.806202 2.269846 2.050831 ESP Fit Center 5194 is at 4.395159 2.328945 2.050831 ESP Fit Center 5195 is at 3.980359 2.309185 2.050831 ESP Fit Center 5196 is at 5.494082 2.230486 1.689585 ESP Fit Center 5197 is at 5.114027 2.407708 1.689585 ESP Fit Center 5198 is at 4.708972 2.516242 1.689585 ESP Fit Center 5199 is at 6.236632 -1.725195 0.463811 ESP Fit Center 5200 is at 6.176906 -1.738610 0.041438 ESP Fit Center 5201 is at 6.030383 -1.742157 -0.370535 ESP Fit Center 5202 is at 6.317620 -1.430135 -0.370535 ESP Fit Center 5203 is at 5.494082 -1.936339 -0.761963 ESP Fit Center 5204 is at 5.837589 -1.695814 -0.761963 ESP Fit Center 5205 is at 6.134110 -1.399292 -0.761963 ESP Fit Center 5206 is at 6.374636 -1.055786 -0.761963 ESP Fit Center 5207 is at 5.198634 -1.839878 -1.123209 ESP Fit Center 5208 is at 5.558268 -1.632243 -1.123209 ESP Fit Center 5209 is at 5.872109 -1.360298 -1.123209 ESP Fit Center 5210 is at 6.128812 -1.033873 -1.123209 ESP Fit Center 5211 is at 6.319100 -0.664766 -1.123209 ESP Fit Center 5212 is at 6.200412 0.147073 -1.445377 ESP Fit Center 5213 is at 4.291223 -1.762115 -1.445377 ESP Fit Center 5214 is at 4.716058 -1.714248 -1.445377 ESP Fit Center 5215 is at 5.119589 -1.573046 -1.445377 ESP Fit Center 5216 is at 5.481583 -1.345590 -1.445377 ESP Fit Center 5217 is at 5.783887 -1.043286 -1.445377 ESP Fit Center 5218 is at 6.011343 -0.681293 -1.445377 ESP Fit Center 5219 is at 6.152544 -0.277761 -1.445377 ESP Fit Center 5220 is at 5.878244 0.147073 -1.720535 ESP Fit Center 5221 is at 3.880472 -1.385871 -1.720535 ESP Fit Center 5222 is at 4.291223 -1.439947 -1.720535 ESP Fit Center 5223 is at 4.701974 -1.385871 -1.720535 ESP Fit Center 5224 is at 5.084734 -1.227327 -1.720535 ESP Fit Center 5225 is at 5.413416 -0.975120 -1.720535 ESP Fit Center 5226 is at 5.665623 -0.646437 -1.720535 ESP Fit Center 5227 is at 5.824167 -0.263678 -1.720535 ESP Fit Center 5228 is at 4.504077 -1.060079 -1.941907 ESP Fit Center 5229 is at 4.904111 -0.914479 -1.941907 ESP Fit Center 5230 is at 5.230221 -0.640839 -1.941907 ESP Fit Center 5231 is at 5.443075 -0.272166 -1.941907 ESP Fit Center 5232 is at 3.698066 -0.949180 3.764552 ESP Fit Center 5233 is at 4.120439 -0.949180 3.731311 ESP Fit Center 5234 is at 3.909253 -0.583394 3.731311 ESP Fit Center 5235 is at 3.486880 -0.583394 3.731311 ESP Fit Center 5236 is at 3.275693 -0.949180 3.731311 ESP Fit Center 5237 is at 3.486880 -1.314966 3.731311 ESP Fit Center 5238 is at 4.420631 -0.532007 3.632405 ESP Fit Center 5239 is at 4.115239 -0.226615 3.632405 ESP Fit Center 5240 is at 3.698066 -0.114834 3.632405 ESP Fit Center 5241 is at 3.280893 -0.226615 3.632405 ESP Fit Center 5242 is at 2.975502 -0.532007 3.632405 ESP Fit Center 5243 is at 2.863720 -0.949180 3.632405 ESP Fit Center 5244 is at 2.975502 -1.366353 3.632405 ESP Fit Center 5245 is at 3.280893 -1.671745 3.632405 ESP Fit Center 5246 is at 4.849917 -0.529940 3.470270 ESP Fit Center 5247 is at 4.637064 -0.161267 3.470270 ESP Fit Center 5248 is at 4.310953 0.112372 3.470270 ESP Fit Center 5249 is at 3.910920 0.257972 3.470270 ESP Fit Center 5250 is at 3.485213 0.257972 3.470270 ESP Fit Center 5251 is at 3.085179 0.112372 3.470270 ESP Fit Center 5252 is at 2.759069 -0.161267 3.470270 ESP Fit Center 5253 is at 3.085179 -2.010732 3.470270 ESP Fit Center 5254 is at 5.072466 -0.155670 3.248898 ESP Fit Center 5255 is at 4.820259 0.173013 3.248898 ESP Fit Center 5256 is at 4.491576 0.425220 3.248898 ESP Fit Center 5257 is at 4.108817 0.583764 3.248898 ESP Fit Center 5258 is at 3.698066 0.637840 3.248898 ESP Fit Center 5259 is at 3.287315 0.583764 3.248898 ESP Fit Center 5260 is at 2.904556 0.425220 3.248898 ESP Fit Center 5261 is at 2.575874 0.173013 3.248898 ESP Fit Center 5262 is at 5.418186 -0.120814 2.973741 ESP Fit Center 5263 is at 3.698066 0.960008 2.973741 ESP Fit Center 5264 is at 3.273232 0.912141 2.973741 ESP Fit Center 5265 is at 2.869701 0.770939 2.973741 ESP Fit Center 5266 is at 2.507707 0.543484 2.973741 ESP Fit Center 5267 is at 2.983637 1.115029 2.651573 ESP Fit Center 5268 is at 2.605893 0.942519 2.651573 ESP Fit Center 5269 is at 2.495208 1.134233 2.290327 ESP Fit Center 5270 is at 3.801484 -3.647199 1.064552 ESP Fit Center 5271 is at 3.698066 -3.615938 0.642179 ESP Fit Center 5272 is at 4.115239 -3.583106 0.642179 ESP Fit Center 5273 is at 6.234304 -1.773254 0.642179 ESP Fit Center 5274 is at 3.910118 -3.508262 0.230207 ESP Fit Center 5275 is at 4.328437 -3.438457 0.230207 ESP Fit Center 5276 is at 4.729561 -3.300751 0.230207 ESP Fit Center 5277 is at 5.102549 -3.098900 0.230207 ESP Fit Center 5278 is at 5.437226 -2.838411 0.230207 ESP Fit Center 5279 is at 5.724463 -2.526388 0.230207 ESP Fit Center 5280 is at 5.956425 -2.171343 0.230207 ESP Fit Center 5281 is at 3.698066 -3.354898 -0.161222 ESP Fit Center 5282 is at 4.115815 -3.318349 -0.161222 ESP Fit Center 5283 is at 4.520870 -3.209815 -0.161222 ESP Fit Center 5284 is at 4.900925 -3.032593 -0.161222 ESP Fit Center 5285 is at 5.244432 -2.792067 -0.161222 ESP Fit Center 5286 is at 5.540953 -2.495545 -0.161222 ESP Fit Center 5287 is at 5.781479 -2.152039 -0.161222 ESP Fit Center 5288 is at 3.802002 -3.131052 -0.522468 ESP Fit Center 5289 is at 4.213045 -3.071953 -0.522468 ESP Fit Center 5290 is at 4.605476 -2.936131 -0.522468 ESP Fit Center 5291 is at 4.965111 -2.728496 -0.522468 ESP Fit Center 5292 is at 5.278952 -2.456551 -0.522468 ESP Fit Center 5293 is at 5.535655 -2.130127 -0.522468 ESP Fit Center 5294 is at 3.698066 -2.858368 -0.844636 ESP Fit Center 5295 is at 4.122901 -2.810501 -0.844636 ESP Fit Center 5296 is at 4.526432 -2.669299 -0.844636 ESP Fit Center 5297 is at 4.888426 -2.441844 -0.844636 ESP Fit Center 5298 is at 5.190730 -2.139539 -0.844636 ESP Fit Center 5299 is at 3.698066 -2.536200 -1.119793 ESP Fit Center 5300 is at 4.108817 -2.482124 -1.119793 ESP Fit Center 5301 is at 4.491576 -2.323580 -1.119793 ESP Fit Center 5302 is at 4.820259 -2.071373 -1.119793 ESP Fit Center 5303 is at 3.910920 -2.156332 -1.341165 ESP Fit Center 5304 is at 4.310953 -2.010732 -1.341165 ESP Fit Center 5305 is at 3.698066 -1.783526 -1.503300 ESP Fit Center 5306 is at 2.349984 -1.212876 3.607027 ESP Fit Center 5307 is at 2.561170 -0.847090 3.573785 ESP Fit Center 5308 is at 2.138797 -0.847090 3.573785 ESP Fit Center 5309 is at 1.927611 -1.212876 3.573785 ESP Fit Center 5310 is at 2.138797 -1.578662 3.573785 ESP Fit Center 5311 is at 2.561170 -1.578662 3.573785 ESP Fit Center 5312 is at 2.349984 -0.378530 3.474879 ESP Fit Center 5313 is at 1.932811 -0.490311 3.474879 ESP Fit Center 5314 is at 1.627419 -0.795703 3.474879 ESP Fit Center 5315 is at 1.515638 -1.212876 3.474879 ESP Fit Center 5316 is at 1.627419 -1.630049 3.474879 ESP Fit Center 5317 is at 2.767157 -1.935441 3.474879 ESP Fit Center 5318 is at 2.137130 -0.005724 3.312744 ESP Fit Center 5319 is at 1.737096 -0.151324 3.312744 ESP Fit Center 5320 is at 1.410986 -0.424963 3.312744 ESP Fit Center 5321 is at 1.198132 -0.793637 3.312744 ESP Fit Center 5322 is at 1.124209 -1.212876 3.312744 ESP Fit Center 5323 is at 2.962871 -2.274428 3.312744 ESP Fit Center 5324 is at 2.349984 0.374144 3.091372 ESP Fit Center 5325 is at 1.939233 0.320068 3.091372 ESP Fit Center 5326 is at 1.556474 0.161524 3.091372 ESP Fit Center 5327 is at 1.227791 -0.090683 3.091372 ESP Fit Center 5328 is at 0.975584 -0.419366 3.091372 ESP Fit Center 5329 is at 0.817040 -0.802125 3.091372 ESP Fit Center 5330 is at 0.762963 -1.212876 3.091372 ESP Fit Center 5331 is at 2.349984 0.696312 2.816215 ESP Fit Center 5332 is at 1.925149 0.648445 2.816215 ESP Fit Center 5333 is at 1.521618 0.507243 2.816215 ESP Fit Center 5334 is at 1.159624 0.279788 2.816215 ESP Fit Center 5335 is at 0.857320 -0.022517 2.816215 ESP Fit Center 5336 is at 0.629864 -0.384510 2.816215 ESP Fit Center 5337 is at 0.488663 -0.788042 2.816215 ESP Fit Center 5338 is at 0.440795 -1.212876 2.816215 ESP Fit Center 5339 is at 2.039119 0.949236 2.494047 ESP Fit Center 5340 is at 3.262629 -3.753954 0.907027 ESP Fit Center 5341 is at 2.767157 -3.846802 0.484653 ESP Fit Center 5342 is at 3.174057 -3.749114 0.484653 ESP Fit Center 5343 is at 3.560667 -3.588975 0.484653 ESP Fit Center 5344 is at 2.562035 -3.771958 0.072681 ESP Fit Center 5345 is at 2.980354 -3.702153 0.072681 ESP Fit Center 5346 is at 3.381478 -3.564447 0.072681 ESP Fit Center 5347 is at 2.767732 -3.582045 -0.318748 ESP Fit Center 5348 is at 3.172787 -3.473511 -0.318748 ESP Fit Center 5349 is at 3.552842 -3.296289 -0.318748 ESP Fit Center 5350 is at 2.864963 -3.335649 -0.679994 ESP Fit Center 5351 is at 3.257394 -3.199827 -0.679994 ESP Fit Center 5352 is at 2.774818 -3.074197 -1.002162 ESP Fit Center 5353 is at 3.178349 -2.932995 -1.002162 ESP Fit Center 5354 is at 3.540343 -2.705540 -1.002162 ESP Fit Center 5355 is at 2.760735 -2.745820 -1.277319 ESP Fit Center 5356 is at 3.143494 -2.587276 -1.277319 ESP Fit Center 5357 is at 3.472176 -2.335069 -1.277319 ESP Fit Center 5358 is at 2.562837 -2.420028 -1.498691 ESP Fit Center 5359 is at 2.962871 -2.274428 -1.498691 ESP Fit Center 5360 is at 3.288981 -2.000789 -1.498691 ESP Fit Center 5361 is at 1.382531 3.351246 -0.309092 ESP Fit Center 5362 is at 0.974458 3.264508 -0.309092 ESP Fit Center 5363 is at 1.177828 3.444388 -0.714293 ESP Fit Center 5364 is at 0.780412 3.323834 -0.714293 ESP Fit Center 5365 is at 1.283726 3.504613 -1.135688 ESP Fit Center 5366 is at 0.884659 3.407800 -1.135688 ESP Fit Center 5367 is at 0.511126 3.237213 -1.135688 ESP Fit Center 5368 is at 0.176627 2.999017 -1.135688 ESP Fit Center 5369 is at 1.177828 3.444388 -1.557083 ESP Fit Center 5370 is at 0.780412 3.323834 -1.557083 ESP Fit Center 5371 is at 0.414152 3.128064 -1.557083 ESP Fit Center 5372 is at 0.093123 2.864601 -1.557083 ESP Fit Center 5373 is at 1.382531 3.351246 -1.962285 ESP Fit Center 5374 is at 0.974458 3.264508 -1.962285 ESP Fit Center 5375 is at 0.593336 3.094821 -1.962285 ESP Fit Center 5376 is at 0.255822 2.849603 -1.962285 ESP Fit Center 5377 is at -0.023332 2.539571 -1.962285 ESP Fit Center 5378 is at -0.231927 2.178274 -1.962285 ESP Fit Center 5379 is at 1.486699 3.159534 -2.335720 ESP Fit Center 5380 is at 1.076035 3.087123 -2.335720 ESP Fit Center 5381 is at 0.693139 2.921958 -2.335720 ESP Fit Center 5382 is at 0.358653 2.672943 -2.335720 ESP Fit Center 5383 is at 0.090611 2.353502 -2.335720 ESP Fit Center 5384 is at -0.096538 1.980858 -2.335720 ESP Fit Center 5385 is at -0.192705 1.575098 -2.335720 ESP Fit Center 5386 is at 1.901875 2.862003 -2.663039 ESP Fit Center 5387 is at 1.486896 2.890388 -2.663039 ESP Fit Center 5388 is at 1.079647 2.805761 -2.663039 ESP Fit Center 5389 is at 0.710333 2.614398 -2.663039 ESP Fit Center 5390 is at 0.406343 2.330491 -2.663039 ESP Fit Center 5391 is at 0.190223 1.975097 -2.663039 ESP Fit Center 5392 is at 0.078001 1.574573 -2.663039 ESP Fit Center 5393 is at 0.078001 1.158624 -2.663039 ESP Fit Center 5394 is at 0.190223 0.758100 -2.663039 ESP Fit Center 5395 is at 0.406343 0.402706 -2.663039 ESP Fit Center 5396 is at 2.191142 2.405856 -2.931663 ESP Fit Center 5397 is at 1.799509 2.548399 -2.931663 ESP Fit Center 5398 is at 1.382743 2.548399 -2.931663 ESP Fit Center 5399 is at 0.991110 2.405856 -2.931663 ESP Fit Center 5400 is at 0.671848 2.137964 -2.931663 ESP Fit Center 5401 is at 0.463465 1.777033 -2.931663 ESP Fit Center 5402 is at 0.391094 1.366598 -2.931663 ESP Fit Center 5403 is at 0.463465 0.956163 -2.931663 ESP Fit Center 5404 is at 0.671848 0.595233 -2.931663 ESP Fit Center 5405 is at 0.991110 0.327340 -2.931663 ESP Fit Center 5406 is at 2.417722 1.366598 -3.131268 ESP Fit Center 5407 is at 2.306979 1.779896 -3.131268 ESP Fit Center 5408 is at 2.004424 2.082452 -3.131268 ESP Fit Center 5409 is at 1.591126 2.193195 -3.131268 ESP Fit Center 5410 is at 1.177828 2.082452 -3.131268 ESP Fit Center 5411 is at 0.875273 1.779896 -3.131268 ESP Fit Center 5412 is at 0.764530 1.366598 -3.131268 ESP Fit Center 5413 is at 0.875273 0.953300 -3.131268 ESP Fit Center 5414 is at 1.177828 0.650745 -3.131268 ESP Fit Center 5415 is at 1.591126 0.540002 -3.131268 ESP Fit Center 5416 is at 2.012521 1.366598 -3.254185 ESP Fit Center 5417 is at 1.801823 1.731537 -3.254185 ESP Fit Center 5418 is at 1.380428 1.731537 -3.254185 ESP Fit Center 5419 is at 1.169731 1.366598 -3.254185 ESP Fit Center 5420 is at 1.380428 1.001660 -3.254185 ESP Fit Center 5421 is at 1.801823 1.001660 -3.254185 ESP Fit Center 5422 is at 1.591126 1.366598 -3.295688 ESP Fit Center 5423 is at 6.170637 0.331288 2.586688 ESP Fit Center 5424 is at 6.059894 0.744586 2.586688 ESP Fit Center 5425 is at 5.757339 1.047142 2.586688 ESP Fit Center 5426 is at 6.059894 -0.082010 2.586688 ESP Fit Center 5427 is at 6.544073 0.331288 2.387083 ESP Fit Center 5428 is at 6.471702 0.741723 2.387083 ESP Fit Center 5429 is at 6.263319 1.102654 2.387083 ESP Fit Center 5430 is at 5.944057 1.370546 2.387083 ESP Fit Center 5431 is at 6.263319 -0.440077 2.387083 ESP Fit Center 5432 is at 6.471702 -0.079147 2.387083 ESP Fit Center 5433 is at 6.871392 0.331288 2.118459 ESP Fit Center 5434 is at 6.814753 0.743363 2.118459 ESP Fit Center 5435 is at 6.649039 1.124875 2.118459 ESP Fit Center 5436 is at 6.386539 1.447531 2.118459 ESP Fit Center 5437 is at 6.046722 1.687400 2.118459 ESP Fit Center 5438 is at 5.654790 1.826693 2.118459 ESP Fit Center 5439 is at 6.386539 -0.784954 2.118459 ESP Fit Center 5440 is at 6.649039 -0.462299 2.118459 ESP Fit Center 5441 is at 6.814753 -0.080786 2.118459 ESP Fit Center 5442 is at 7.140015 0.331288 1.791140 ESP Fit Center 5443 is at 7.091605 0.745469 1.791140 ESP Fit Center 5444 is at 6.948982 1.137320 1.791140 ESP Fit Center 5445 is at 6.719837 1.485718 1.791140 ESP Fit Center 5446 is at 6.416523 1.771881 1.791140 ESP Fit Center 5447 is at 6.055390 1.980381 1.791140 ESP Fit Center 5448 is at 5.655909 2.099978 1.791140 ESP Fit Center 5449 is at 6.416523 -1.109304 1.791140 ESP Fit Center 5450 is at 6.719837 -0.823142 1.791140 ESP Fit Center 5451 is at 6.948982 -0.474743 1.791140 ESP Fit Center 5452 is at 7.091605 -0.082892 1.791140 ESP Fit Center 5453 is at 7.339621 0.331288 1.417705 ESP Fit Center 5454 is at 7.296013 0.746193 1.417705 ESP Fit Center 5455 is at 7.167094 1.142964 1.417705 ESP Fit Center 5456 is at 6.958499 1.504261 1.417705 ESP Fit Center 5457 is at 6.679345 1.814293 1.417705 ESP Fit Center 5458 is at 6.341831 2.059511 1.417705 ESP Fit Center 5459 is at 5.960709 2.229198 1.417705 ESP Fit Center 5460 is at 6.679345 -1.151716 1.417705 ESP Fit Center 5461 is at 6.958499 -0.841684 1.417705 ESP Fit Center 5462 is at 7.167094 -0.480387 1.417705 ESP Fit Center 5463 is at 7.296013 -0.083616 1.417705 ESP Fit Center 5464 is at 7.462537 0.331288 1.012503 ESP Fit Center 5465 is at 7.421831 0.744586 1.012503 ESP Fit Center 5466 is at 7.301276 1.142002 1.012503 ESP Fit Center 5467 is at 7.105506 1.508262 1.012503 ESP Fit Center 5468 is at 6.842044 1.829291 1.012503 ESP Fit Center 5469 is at 6.521014 2.092754 1.012503 ESP Fit Center 5470 is at 6.521014 -1.430177 1.012503 ESP Fit Center 5471 is at 6.842044 -1.166715 1.012503 ESP Fit Center 5472 is at 7.105506 -0.845685 1.012503 ESP Fit Center 5473 is at 7.301276 -0.479425 1.012503 ESP Fit Center 5474 is at 7.421831 -0.082010 1.012503 ESP Fit Center 5475 is at 7.504041 0.331288 0.591108 ESP Fit Center 5476 is at 7.465007 0.740071 0.591108 ESP Fit Center 5477 is at 7.349316 1.134079 0.591108 ESP Fit Center 5478 is at 7.161149 1.499073 0.591108 ESP Fit Center 5479 is at 6.907307 1.821859 0.591108 ESP Fit Center 5480 is at 6.596964 -1.428196 0.591108 ESP Fit Center 5481 is at 6.907307 -1.159282 0.591108 ESP Fit Center 5482 is at 7.161149 -0.836496 0.591108 ESP Fit Center 5483 is at 7.349316 -0.471503 0.591108 ESP Fit Center 5484 is at 7.465007 -0.077494 0.591108 ESP Fit Center 5485 is at 7.462537 0.331288 0.169713 ESP Fit Center 5486 is at 7.421831 0.744586 0.169713 ESP Fit Center 5487 is at 7.301276 1.142002 0.169713 ESP Fit Center 5488 is at 7.105506 1.508262 0.169713 ESP Fit Center 5489 is at 6.521014 -1.430177 0.169713 ESP Fit Center 5490 is at 6.842044 -1.166715 0.169713 ESP Fit Center 5491 is at 7.105506 -0.845685 0.169713 ESP Fit Center 5492 is at 7.301276 -0.479425 0.169713 ESP Fit Center 5493 is at 7.421831 -0.082010 0.169713 ESP Fit Center 5494 is at 7.339621 0.331288 -0.235488 ESP Fit Center 5495 is at 7.296013 0.746193 -0.235488 ESP Fit Center 5496 is at 7.167094 1.142964 -0.235488 ESP Fit Center 5497 is at 6.958499 1.504261 -0.235488 ESP Fit Center 5498 is at 6.679345 -1.151716 -0.235488 ESP Fit Center 5499 is at 6.958499 -0.841684 -0.235488 ESP Fit Center 5500 is at 7.167094 -0.480387 -0.235488 ESP Fit Center 5501 is at 7.296013 -0.083616 -0.235488 ESP Fit Center 5502 is at 7.140015 0.331288 -0.608923 ESP Fit Center 5503 is at 7.091605 0.745469 -0.608923 ESP Fit Center 5504 is at 6.948982 1.137320 -0.608923 ESP Fit Center 5505 is at 6.719837 -0.823142 -0.608923 ESP Fit Center 5506 is at 6.948982 -0.474743 -0.608923 ESP Fit Center 5507 is at 7.091605 -0.082892 -0.608923 ESP Fit Center 5508 is at 6.871392 0.331288 -0.936242 ESP Fit Center 5509 is at 6.814753 0.743363 -0.936242 ESP Fit Center 5510 is at 6.649039 -0.462299 -0.936242 ESP Fit Center 5511 is at 6.814753 -0.080786 -0.936242 ESP Fit Center 5512 is at 6.544073 0.331288 -1.204866 ESP Fit Center 5513 is at 6.471702 0.741723 -1.204866 ESP Fit Center 5514 is at 6.471702 -0.079147 -1.204866 ESP Fit Center 5515 is at 4.298862 -1.606332 3.828043 ESP Fit Center 5516 is at 4.720257 -1.606332 3.786539 ESP Fit Center 5517 is at 4.509559 -1.241393 3.786539 ESP Fit Center 5518 is at 4.088164 -1.241393 3.786539 ESP Fit Center 5519 is at 3.877467 -1.606332 3.786539 ESP Fit Center 5520 is at 4.088164 -1.971271 3.786539 ESP Fit Center 5521 is at 4.509559 -1.971271 3.786539 ESP Fit Center 5522 is at 5.125458 -1.606332 3.663623 ESP Fit Center 5523 is at 5.014715 -1.193034 3.663623 ESP Fit Center 5524 is at 4.712160 -0.890479 3.663623 ESP Fit Center 5525 is at 3.583008 -2.019630 3.663623 ESP Fit Center 5526 is at 3.885564 -2.322185 3.663623 ESP Fit Center 5527 is at 4.298862 -2.432928 3.663623 ESP Fit Center 5528 is at 4.712160 -2.322185 3.663623 ESP Fit Center 5529 is at 5.014715 -2.019630 3.663623 ESP Fit Center 5530 is at 5.498893 -1.606332 3.464018 ESP Fit Center 5531 is at 5.426523 -1.195897 3.464018 ESP Fit Center 5532 is at 5.218139 -0.834966 3.464018 ESP Fit Center 5533 is at 4.898877 -0.567074 3.464018 ESP Fit Center 5534 is at 3.379584 -2.377697 3.464018 ESP Fit Center 5535 is at 3.698846 -2.645590 3.464018 ESP Fit Center 5536 is at 4.090478 -2.788132 3.464018 ESP Fit Center 5537 is at 4.507245 -2.788132 3.464018 ESP Fit Center 5538 is at 4.898877 -2.645590 3.464018 ESP Fit Center 5539 is at 5.218139 -2.377697 3.464018 ESP Fit Center 5540 is at 5.426523 -2.016767 3.464018 ESP Fit Center 5541 is at 5.826212 -1.606332 3.195394 ESP Fit Center 5542 is at 5.769574 -1.194258 3.195394 ESP Fit Center 5543 is at 5.603860 -0.812745 3.195394 ESP Fit Center 5544 is at 5.341360 -0.490089 3.195394 ESP Fit Center 5545 is at 3.114079 -2.570224 3.195394 ESP Fit Center 5546 is at 3.418069 -2.854131 3.195394 ESP Fit Center 5547 is at 3.787383 -3.045495 3.195394 ESP Fit Center 5548 is at 4.194632 -3.130122 3.195394 ESP Fit Center 5549 is at 4.609610 -3.101737 3.195394 ESP Fit Center 5550 is at 5.001542 -2.962444 3.195394 ESP Fit Center 5551 is at 5.341360 -2.722575 3.195394 ESP Fit Center 5552 is at 5.603860 -2.399919 3.195394 ESP Fit Center 5553 is at 5.769574 -2.018406 3.195394 ESP Fit Center 5554 is at 6.094836 -1.606332 2.868075 ESP Fit Center 5555 is at 6.046425 -1.192152 2.868075 ESP Fit Center 5556 is at 5.903803 -0.800300 2.868075 ESP Fit Center 5557 is at 5.674658 -0.451902 2.868075 ESP Fit Center 5558 is at 3.400874 -3.161691 2.868075 ESP Fit Center 5559 is at 3.783770 -3.326857 2.868075 ESP Fit Center 5560 is at 4.194435 -3.399268 2.868075 ESP Fit Center 5561 is at 4.610729 -3.375021 2.868075 ESP Fit Center 5562 is at 5.010211 -3.255425 2.868075 ESP Fit Center 5563 is at 5.371343 -3.046925 2.868075 ESP Fit Center 5564 is at 5.674658 -2.760762 2.868075 ESP Fit Center 5565 is at 5.903803 -2.412364 2.868075 ESP Fit Center 5566 is at 6.046425 -2.020512 2.868075 ESP Fit Center 5567 is at 6.294441 -1.606332 2.494639 ESP Fit Center 5568 is at 6.250833 -1.191428 2.494639 ESP Fit Center 5569 is at 6.121914 -0.794656 2.494639 ESP Fit Center 5570 is at 3.301072 -3.334555 2.494639 ESP Fit Center 5571 is at 3.682194 -3.504241 2.494639 ESP Fit Center 5572 is at 4.090267 -3.590980 2.494639 ESP Fit Center 5573 is at 4.507457 -3.590980 2.494639 ESP Fit Center 5574 is at 4.915530 -3.504241 2.494639 ESP Fit Center 5575 is at 5.296652 -3.334555 2.494639 ESP Fit Center 5576 is at 5.634165 -3.089337 2.494639 ESP Fit Center 5577 is at 5.913320 -2.779304 2.494639 ESP Fit Center 5578 is at 6.121914 -2.418007 2.494639 ESP Fit Center 5579 is at 6.250833 -2.021236 2.494639 ESP Fit Center 5580 is at 6.417358 -1.606332 2.089438 ESP Fit Center 5581 is at 6.376652 -1.193034 2.089438 ESP Fit Center 5582 is at 3.488148 -3.563567 2.089438 ESP Fit Center 5583 is at 3.885564 -3.684122 2.089438 ESP Fit Center 5584 is at 4.298862 -3.724828 2.089438 ESP Fit Center 5585 is at 4.712160 -3.684122 2.089438 ESP Fit Center 5586 is at 5.109575 -3.563567 2.089438 ESP Fit Center 5587 is at 5.475835 -3.367797 2.089438 ESP Fit Center 5588 is at 5.796865 -3.104335 2.089438 ESP Fit Center 5589 is at 6.060327 -2.783305 2.089438 ESP Fit Center 5590 is at 6.256097 -2.417045 2.089438 ESP Fit Center 5591 is at 6.376652 -2.019630 2.089438 ESP Fit Center 5592 is at 6.458862 -1.606332 1.668043 ESP Fit Center 5593 is at 3.592395 -3.647534 1.668043 ESP Fit Center 5594 is at 3.991462 -3.744346 1.668043 ESP Fit Center 5595 is at 4.401639 -3.763885 1.668043 ESP Fit Center 5596 is at 4.808101 -3.705445 1.668043 ESP Fit Center 5597 is at 5.196158 -3.571137 1.668043 ESP Fit Center 5598 is at 5.551785 -3.365816 1.668043 ESP Fit Center 5599 is at 5.862127 -3.096903 1.668043 ESP Fit Center 5600 is at 6.115969 -2.774116 1.668043 ESP Fit Center 5601 is at 6.304136 -2.409123 1.668043 ESP Fit Center 5602 is at 6.419828 -2.015115 1.668043 ESP Fit Center 5603 is at 6.417358 -1.606332 1.246648 ESP Fit Center 5604 is at 3.885564 -3.684122 1.246648 ESP Fit Center 5605 is at 4.298862 -3.724828 1.246648 ESP Fit Center 5606 is at 4.712160 -3.684122 1.246648 ESP Fit Center 5607 is at 5.109575 -3.563567 1.246648 ESP Fit Center 5608 is at 5.475835 -3.367797 1.246648 ESP Fit Center 5609 is at 5.796865 -3.104335 1.246648 ESP Fit Center 5610 is at 6.060327 -2.783305 1.246648 ESP Fit Center 5611 is at 6.256097 -2.417045 1.246648 ESP Fit Center 5612 is at 6.376652 -2.019630 1.246648 ESP Fit Center 5613 is at 4.507457 -3.590980 0.841447 ESP Fit Center 5614 is at 4.915530 -3.504241 0.841447 ESP Fit Center 5615 is at 5.296652 -3.334555 0.841447 ESP Fit Center 5616 is at 5.634165 -3.089337 0.841447 ESP Fit Center 5617 is at 5.913320 -2.779304 0.841447 ESP Fit Center 5618 is at 6.121914 -2.418007 0.841447 ESP Fit Center 5619 is at 6.250833 -2.021236 0.841447 ESP Fit Center 5620 is at 5.010211 -3.255425 0.468012 ESP Fit Center 5621 is at 5.371343 -3.046925 0.468012 ESP Fit Center 5622 is at 5.674658 -2.760762 0.468012 ESP Fit Center 5623 is at 5.903803 -2.412364 0.468012 ESP Fit Center 5624 is at 1.907946 -2.071374 3.532459 ESP Fit Center 5625 is at 2.329341 -2.071374 3.490956 ESP Fit Center 5626 is at 1.697248 -1.706435 3.490956 ESP Fit Center 5627 is at 1.486551 -2.071374 3.490956 ESP Fit Center 5628 is at 1.697248 -2.436313 3.490956 ESP Fit Center 5629 is at 2.118643 -2.436313 3.490956 ESP Fit Center 5630 is at 1.192093 -1.658076 3.368039 ESP Fit Center 5631 is at 1.081350 -2.071374 3.368039 ESP Fit Center 5632 is at 1.192093 -2.484672 3.368039 ESP Fit Center 5633 is at 1.494648 -2.787228 3.368039 ESP Fit Center 5634 is at 1.907946 -2.897970 3.368039 ESP Fit Center 5635 is at 2.321244 -2.787228 3.368039 ESP Fit Center 5636 is at 2.623799 -2.484672 3.368039 ESP Fit Center 5637 is at 0.780285 -1.660939 3.168434 ESP Fit Center 5638 is at 0.707914 -2.071374 3.168434 ESP Fit Center 5639 is at 0.780285 -2.481809 3.168434 ESP Fit Center 5640 is at 0.988668 -2.842740 3.168434 ESP Fit Center 5641 is at 1.307930 -3.110632 3.168434 ESP Fit Center 5642 is at 1.699563 -3.253175 3.168434 ESP Fit Center 5643 is at 2.116329 -3.253175 3.168434 ESP Fit Center 5644 is at 2.507962 -3.110632 3.168434 ESP Fit Center 5645 is at 2.827223 -2.842740 3.168434 ESP Fit Center 5646 is at 0.507043 -1.462876 2.899810 ESP Fit Center 5647 is at 0.394821 -1.863400 2.899810 ESP Fit Center 5648 is at 0.394821 -2.279348 2.899810 ESP Fit Center 5649 is at 0.507043 -2.679872 2.899810 ESP Fit Center 5650 is at 0.723163 -3.035267 2.899810 ESP Fit Center 5651 is at 1.027153 -3.319174 2.899810 ESP Fit Center 5652 is at 1.396467 -3.510537 2.899810 ESP Fit Center 5653 is at 1.803716 -3.595164 2.899810 ESP Fit Center 5654 is at 2.218695 -3.566779 2.899810 ESP Fit Center 5655 is at 2.610627 -3.427486 2.899810 ESP Fit Center 5656 is at 2.950444 -3.187617 2.899810 ESP Fit Center 5657 is at 0.220282 -1.457115 2.572491 ESP Fit Center 5658 is at 0.124115 -1.862874 2.572491 ESP Fit Center 5659 is at 0.124115 -2.279874 2.572491 ESP Fit Center 5660 is at 0.220282 -2.685634 2.572491 ESP Fit Center 5661 is at 0.407431 -3.058278 2.572491 ESP Fit Center 5662 is at 0.675473 -3.377719 2.572491 ESP Fit Center 5663 is at 1.009959 -3.626734 2.572491 ESP Fit Center 5664 is at 1.392855 -3.791899 2.572491 ESP Fit Center 5665 is at 1.803519 -3.864310 2.572491 ESP Fit Center 5666 is at 2.219814 -3.840064 2.572491 ESP Fit Center 5667 is at 2.619295 -3.720467 2.572491 ESP Fit Center 5668 is at 2.980427 -3.511967 2.572491 ESP Fit Center 5669 is at 0.084893 -2.883050 2.199056 ESP Fit Center 5670 is at 0.293488 -3.244347 2.199056 ESP Fit Center 5671 is at 0.572642 -3.554379 2.199056 ESP Fit Center 5672 is at 0.910156 -3.799597 2.199056 ESP Fit Center 5673 is at 1.291278 -3.969283 2.199056 ESP Fit Center 5674 is at 1.699351 -4.056022 2.199056 ESP Fit Center 5675 is at 2.116541 -4.056022 2.199056 ESP Fit Center 5676 is at 2.524614 -3.969283 2.199056 ESP Fit Center 5677 is at 2.905736 -3.799597 2.199056 ESP Fit Center 5678 is at 3.243249 -3.554379 2.199056 ESP Fit Center 5679 is at 1.097232 -4.028610 1.793854 ESP Fit Center 5680 is at 1.494648 -4.149164 1.793854 ESP Fit Center 5681 is at 1.907946 -4.189870 1.793854 ESP Fit Center 5682 is at 2.321244 -4.149164 1.793854 ESP Fit Center 5683 is at 2.718659 -4.028610 1.793854 ESP Fit Center 5684 is at 3.084919 -3.832839 1.793854 ESP Fit Center 5685 is at 3.405949 -3.569377 1.793854 ESP Fit Center 5686 is at 1.600546 -4.209389 1.372459 ESP Fit Center 5687 is at 2.010723 -4.228928 1.372459 ESP Fit Center 5688 is at 2.417185 -4.170487 1.372459 ESP Fit Center 5689 is at 2.805242 -4.036179 1.372459 ESP Fit Center 5690 is at 3.160869 -3.830858 1.372459 ESP Fit Center 5691 is at 1.907946 -4.189870 0.951064 ESP Fit Center 5692 is at 2.321244 -4.149164 0.951064 ESP Fit Center 5693 is at 2.718659 -4.028610 0.951064 ESP Fit Center 5694 is at 3.084919 -3.832839 0.951064 ESP Fit Center 5695 is at 2.524614 -3.969283 0.545863 ESP Fit Center 5696 is at 4.539490 2.798325 1.574090 ESP Fit Center 5697 is at 4.122317 2.910107 1.574090 ESP Fit Center 5698 is at 4.335171 3.282913 1.411955 ESP Fit Center 5699 is at 3.909464 3.282913 1.411955 ESP Fit Center 5700 is at 3.509430 3.137312 1.411955 ESP Fit Center 5701 is at 4.533068 3.608705 1.190584 ESP Fit Center 5702 is at 4.122317 3.662781 1.190584 ESP Fit Center 5703 is at 3.711566 3.608705 1.190584 ESP Fit Center 5704 is at 3.328807 3.450161 1.190584 ESP Fit Center 5705 is at 3.000124 3.197953 1.190584 ESP Fit Center 5706 is at 4.547151 3.937082 0.915426 ESP Fit Center 5707 is at 4.122317 3.984949 0.915426 ESP Fit Center 5708 is at 3.697483 3.937082 0.915426 ESP Fit Center 5709 is at 3.293951 3.795880 0.915426 ESP Fit Center 5710 is at 2.931958 3.568424 0.915426 ESP Fit Center 5711 is at 2.629654 3.266120 0.915426 ESP Fit Center 5712 is at 4.226252 4.257633 0.593258 ESP Fit Center 5713 is at 3.811452 4.237873 0.593258 ESP Fit Center 5714 is at 3.407887 4.139969 0.593258 ESP Fit Center 5715 is at 3.030144 3.967460 0.593258 ESP Fit Center 5716 is at 2.691875 3.726579 0.593258 ESP Fit Center 5717 is at 2.405305 3.426034 0.593258 ESP Fit Center 5718 is at 4.540066 4.444930 0.232012 ESP Fit Center 5719 is at 4.122317 4.481478 0.232012 ESP Fit Center 5720 is at 3.704569 4.444930 0.232012 ESP Fit Center 5721 is at 4.752688 4.565038 -0.159416 ESP Fit Center 5722 is at 4.334369 4.634843 -0.159416 ESP Fit Center 5723 is at 4.946391 4.611999 -0.571389 ESP Fit Center 5724 is at 4.539490 4.709687 -0.571389 ESP Fit Center 5725 is at 5.034963 4.616839 -0.993762 ESP Fit Center 5726 is at 4.636373 4.726373 -0.993762 ESP Fit Center 5727 is at 5.333000 4.451860 -1.416135 ESP Fit Center 5728 is at 4.946391 4.611999 -1.416135 ESP Fit Center 5729 is at 4.539490 4.709687 -1.416135 ESP Fit Center 5730 is at 6.279770 0.508279 -1.416135 ESP Fit Center 5731 is at 6.498416 0.865078 -1.416135 ESP Fit Center 5732 is at 6.658555 1.251687 -1.416135 ESP Fit Center 5733 is at 6.690170 2.075761 -1.828108 ESP Fit Center 5734 is at 5.861476 3.964991 -1.828108 ESP Fit Center 5735 is at 5.526799 4.225481 -1.828108 ESP Fit Center 5736 is at 5.153812 4.427332 -1.828108 ESP Fit Center 5737 is at 4.752688 4.565038 -1.828108 ESP Fit Center 5738 is at 5.861476 0.186530 -1.828108 ESP Fit Center 5739 is at 6.148714 0.498553 -1.828108 ESP Fit Center 5740 is at 6.380676 0.853598 -1.828108 ESP Fit Center 5741 is at 6.551036 1.241980 -1.828108 ESP Fit Center 5742 is at 6.655147 1.653106 -1.828108 ESP Fit Center 5743 is at 6.528035 2.075761 -2.219536 ESP Fit Center 5744 is at 6.491486 2.493509 -2.219536 ESP Fit Center 5745 is at 6.382952 2.898565 -2.219536 ESP Fit Center 5746 is at 6.205730 3.278620 -2.219536 ESP Fit Center 5747 is at 5.965204 3.622126 -2.219536 ESP Fit Center 5748 is at 5.668683 3.918647 -2.219536 ESP Fit Center 5749 is at 5.325176 4.159173 -2.219536 ESP Fit Center 5750 is at 4.945121 4.336396 -2.219536 ESP Fit Center 5751 is at 4.540066 4.444930 -2.219536 ESP Fit Center 5752 is at 5.325176 -0.007652 -2.219536 ESP Fit Center 5753 is at 5.668683 0.232874 -2.219536 ESP Fit Center 5754 is at 5.965204 0.529395 -2.219536 ESP Fit Center 5755 is at 6.205730 0.872902 -2.219536 ESP Fit Center 5756 is at 6.382952 1.252957 -2.219536 ESP Fit Center 5757 is at 6.491486 1.658012 -2.219536 ESP Fit Center 5758 is at 6.306663 2.075761 -2.580782 ESP Fit Center 5759 is at 6.267189 2.489151 -2.580782 ESP Fit Center 5760 is at 6.150194 2.887600 -2.580782 ESP Fit Center 5761 is at 5.959906 3.256707 -2.580782 ESP Fit Center 5762 is at 5.703203 3.583132 -2.580782 ESP Fit Center 5763 is at 5.389362 3.855076 -2.580782 ESP Fit Center 5764 is at 5.029727 4.062712 -2.580782 ESP Fit Center 5765 is at 4.637296 4.198533 -2.580782 ESP Fit Center 5766 is at 4.637296 -0.047012 -2.580782 ESP Fit Center 5767 is at 5.029727 0.088810 -2.580782 ESP Fit Center 5768 is at 5.389362 0.296445 -2.580782 ESP Fit Center 5769 is at 5.703203 0.568389 -2.580782 ESP Fit Center 5770 is at 5.959906 0.894814 -2.580782 ESP Fit Center 5771 is at 6.150194 1.263921 -2.580782 ESP Fit Center 5772 is at 6.267189 1.662371 -2.580782 ESP Fit Center 5773 is at 6.031505 2.075761 -2.902950 ESP Fit Center 5774 is at 5.983638 2.500595 -2.902950 ESP Fit Center 5775 is at 5.842436 2.904127 -2.902950 ESP Fit Center 5776 is at 5.614981 3.266120 -2.902950 ESP Fit Center 5777 is at 5.312676 3.568424 -2.902950 ESP Fit Center 5778 is at 4.950683 3.795880 -2.902950 ESP Fit Center 5779 is at 4.547151 3.937082 -2.902950 ESP Fit Center 5780 is at 3.697483 0.214440 -2.902950 ESP Fit Center 5781 is at 4.122317 0.166572 -2.902950 ESP Fit Center 5782 is at 4.547151 0.214440 -2.902950 ESP Fit Center 5783 is at 4.950683 0.355642 -2.902950 ESP Fit Center 5784 is at 5.312676 0.583097 -2.902950 ESP Fit Center 5785 is at 5.614981 0.885401 -2.902950 ESP Fit Center 5786 is at 5.842436 1.247395 -2.902950 ESP Fit Center 5787 is at 5.983638 1.650926 -2.902950 ESP Fit Center 5788 is at 5.709337 2.075761 -3.178108 ESP Fit Center 5789 is at 5.655261 2.486512 -3.178108 ESP Fit Center 5790 is at 5.496717 2.869271 -3.178108 ESP Fit Center 5791 is at 5.244510 3.197953 -3.178108 ESP Fit Center 5792 is at 4.915827 3.450161 -3.178108 ESP Fit Center 5793 is at 4.533068 3.608705 -3.178108 ESP Fit Center 5794 is at 4.122317 3.662781 -3.178108 ESP Fit Center 5795 is at 2.589373 2.486512 -3.178108 ESP Fit Center 5796 is at 2.535297 2.075761 -3.178108 ESP Fit Center 5797 is at 2.589373 1.665010 -3.178108 ESP Fit Center 5798 is at 2.747917 1.282251 -3.178108 ESP Fit Center 5799 is at 3.000124 0.953568 -3.178108 ESP Fit Center 5800 is at 3.328807 0.701361 -3.178108 ESP Fit Center 5801 is at 3.711566 0.542817 -3.178108 ESP Fit Center 5802 is at 4.122317 0.488741 -3.178108 ESP Fit Center 5803 is at 4.533068 0.542817 -3.178108 ESP Fit Center 5804 is at 4.915827 0.701361 -3.178108 ESP Fit Center 5805 is at 5.244510 0.953568 -3.178108 ESP Fit Center 5806 is at 5.496717 1.282251 -3.178108 ESP Fit Center 5807 is at 5.655261 1.665010 -3.178108 ESP Fit Center 5808 is at 5.348091 2.075761 -3.399480 ESP Fit Center 5809 is at 5.274168 2.495000 -3.399480 ESP Fit Center 5810 is at 5.061315 2.863673 -3.399480 ESP Fit Center 5811 is at 4.735204 3.137312 -3.399480 ESP Fit Center 5812 is at 4.335171 3.282913 -3.399480 ESP Fit Center 5813 is at 3.909464 3.282913 -3.399480 ESP Fit Center 5814 is at 3.509430 3.137312 -3.399480 ESP Fit Center 5815 is at 3.183319 2.863673 -3.399480 ESP Fit Center 5816 is at 2.970466 2.495000 -3.399480 ESP Fit Center 5817 is at 2.896543 2.075761 -3.399480 ESP Fit Center 5818 is at 2.970466 1.656521 -3.399480 ESP Fit Center 5819 is at 3.183319 1.287848 -3.399480 ESP Fit Center 5820 is at 3.509430 1.014209 -3.399480 ESP Fit Center 5821 is at 3.909464 0.868609 -3.399480 ESP Fit Center 5822 is at 4.335171 0.868609 -3.399480 ESP Fit Center 5823 is at 4.735204 1.014209 -3.399480 ESP Fit Center 5824 is at 5.061315 1.287848 -3.399480 ESP Fit Center 5825 is at 5.274168 1.656521 -3.399480 ESP Fit Center 5826 is at 4.956663 2.075761 -3.561615 ESP Fit Center 5827 is at 4.844882 2.492934 -3.561615 ESP Fit Center 5828 is at 4.539490 2.798325 -3.561615 ESP Fit Center 5829 is at 4.122317 2.910107 -3.561615 ESP Fit Center 5830 is at 3.705144 2.798325 -3.561615 ESP Fit Center 5831 is at 3.399752 2.492934 -3.561615 ESP Fit Center 5832 is at 3.287971 2.075761 -3.561615 ESP Fit Center 5833 is at 3.399752 1.658588 -3.561615 ESP Fit Center 5834 is at 3.705144 1.353196 -3.561615 ESP Fit Center 5835 is at 4.122317 1.241415 -3.561615 ESP Fit Center 5836 is at 4.539490 1.353196 -3.561615 ESP Fit Center 5837 is at 4.844882 1.658588 -3.561615 ESP Fit Center 5838 is at 4.544690 2.075761 -3.660521 ESP Fit Center 5839 is at 4.333504 2.441547 -3.660521 ESP Fit Center 5840 is at 3.911131 2.441547 -3.660521 ESP Fit Center 5841 is at 3.699944 2.075761 -3.660521 ESP Fit Center 5842 is at 3.911131 1.709975 -3.660521 ESP Fit Center 5843 is at 4.333504 1.709975 -3.660521 ESP Fit Center 5844 is at 4.122317 2.075761 -3.693762 ESP Fit Center 5845 is at 3.396352 4.351939 0.329147 ESP Fit Center 5846 is at 2.989103 4.267311 0.329147 ESP Fit Center 5847 is at 2.619789 4.075948 0.329147 ESP Fit Center 5848 is at 2.315799 3.792041 0.329147 ESP Fit Center 5849 is at 2.099679 3.436647 0.329147 ESP Fit Center 5850 is at 3.812450 4.596838 0.001828 ESP Fit Center 5851 is at 3.396155 4.621085 0.001828 ESP Fit Center 5852 is at 2.985491 4.548673 0.001828 ESP Fit Center 5853 is at 2.602595 4.383508 0.001828 ESP Fit Center 5854 is at 2.268110 4.134493 0.001828 ESP Fit Center 5855 is at 2.000067 3.815053 0.001828 ESP Fit Center 5856 is at 1.812918 3.442408 0.001828 ESP Fit Center 5857 is at 4.117250 4.726058 -0.371608 ESP Fit Center 5858 is at 3.709177 4.812796 -0.371608 ESP Fit Center 5859 is at 3.291987 4.812796 -0.371608 ESP Fit Center 5860 is at 2.883914 4.726058 -0.371608 ESP Fit Center 5861 is at 2.502792 4.556371 -0.371608 ESP Fit Center 5862 is at 2.165278 4.311153 -0.371608 ESP Fit Center 5863 is at 1.886124 4.001121 -0.371608 ESP Fit Center 5864 is at 1.677529 3.639824 -0.371608 ESP Fit Center 5865 is at 4.311295 4.785384 -0.776809 ESP Fit Center 5866 is at 3.913880 4.905939 -0.776809 ESP Fit Center 5867 is at 3.500582 4.946645 -0.776809 ESP Fit Center 5868 is at 3.087284 4.905939 -0.776809 ESP Fit Center 5869 is at 2.689869 4.785384 -0.776809 ESP Fit Center 5870 is at 2.323608 4.589614 -0.776809 ESP Fit Center 5871 is at 2.002579 4.326152 -0.776809 ESP Fit Center 5872 is at 1.739117 4.005122 -0.776809 ESP Fit Center 5873 is at 1.543347 3.638862 -0.776809 ESP Fit Center 5874 is at 4.397878 4.792954 -1.198204 ESP Fit Center 5875 is at 4.009821 4.927262 -1.198204 ESP Fit Center 5876 is at 3.603359 4.985702 -1.198204 ESP Fit Center 5877 is at 3.193182 4.966163 -1.198204 ESP Fit Center 5878 is at 2.794115 4.869350 -1.198204 ESP Fit Center 5879 is at 2.420582 4.698764 -1.198204 ESP Fit Center 5880 is at 2.086083 4.460568 -1.198204 ESP Fit Center 5881 is at 1.802707 4.163372 -1.198204 ESP Fit Center 5882 is at 1.580697 3.817918 -1.198204 ESP Fit Center 5883 is at 4.311295 4.785384 -1.619599 ESP Fit Center 5884 is at 3.913880 4.905939 -1.619599 ESP Fit Center 5885 is at 3.500582 4.946645 -1.619599 ESP Fit Center 5886 is at 3.087284 4.905939 -1.619599 ESP Fit Center 5887 is at 2.689869 4.785384 -1.619599 ESP Fit Center 5888 is at 2.323608 4.589614 -1.619599 ESP Fit Center 5889 is at 2.002579 4.326152 -1.619599 ESP Fit Center 5890 is at 1.739117 4.005122 -1.619599 ESP Fit Center 5891 is at 1.543347 3.638862 -1.619599 ESP Fit Center 5892 is at 4.498372 4.556371 -2.024800 ESP Fit Center 5893 is at 4.117250 4.726058 -2.024800 ESP Fit Center 5894 is at 3.709177 4.812796 -2.024800 ESP Fit Center 5895 is at 3.291987 4.812796 -2.024800 ESP Fit Center 5896 is at 2.883914 4.726058 -2.024800 ESP Fit Center 5897 is at 2.502792 4.556371 -2.024800 ESP Fit Center 5898 is at 2.165278 4.311153 -2.024800 ESP Fit Center 5899 is at 1.886124 4.001121 -2.024800 ESP Fit Center 5900 is at 1.677529 3.639824 -2.024800 ESP Fit Center 5901 is at 4.211931 4.477241 -2.398235 ESP Fit Center 5902 is at 3.812450 4.596838 -2.398235 ESP Fit Center 5903 is at 3.396155 4.621085 -2.398235 ESP Fit Center 5904 is at 2.985491 4.548673 -2.398235 ESP Fit Center 5905 is at 2.602595 4.383508 -2.398235 ESP Fit Center 5906 is at 2.268110 4.134493 -2.398235 ESP Fit Center 5907 is at 2.000067 3.815053 -2.398235 ESP Fit Center 5908 is at 1.812918 3.442408 -2.398235 ESP Fit Center 5909 is at 4.203263 4.184261 -2.725554 ESP Fit Center 5910 is at 3.811331 4.323553 -2.725554 ESP Fit Center 5911 is at 3.396352 4.351939 -2.725554 ESP Fit Center 5912 is at 2.989103 4.267311 -2.725554 ESP Fit Center 5913 is at 2.619789 4.075948 -2.725554 ESP Fit Center 5914 is at 2.315799 3.792041 -2.725554 ESP Fit Center 5915 is at 2.099679 3.436647 -2.725554 ESP Fit Center 5916 is at 1.987457 3.036123 -2.725554 ESP Fit Center 5917 is at 3.708965 4.009949 -2.994178 ESP Fit Center 5918 is at 3.292199 4.009949 -2.994178 ESP Fit Center 5919 is at 2.900566 3.867407 -2.994178 ESP Fit Center 5920 is at 2.581304 3.599514 -2.994178 ESP Fit Center 5921 is at 2.372921 3.238584 -2.994178 ESP Fit Center 5922 is at 2.300550 2.828149 -2.994178 ESP Fit Center 5923 is at 3.500582 3.654745 -3.193784 ESP Fit Center 5924 is at 3.087284 3.544002 -3.193784 ESP Fit Center 5925 is at 2.784729 3.241447 -3.193784 ESP Fit Center 5926 is at 2.673986 2.828149 -3.193784 ESP Fit Center 5927 is at 3.289884 3.193088 -3.316700 ESP Fit Center 5928 is at 5.379422 2.413561 1.551361 ESP Fit Center 5929 is at 5.168725 2.778500 1.551361 ESP Fit Center 5930 is at 4.747330 2.778500 1.551361 ESP Fit Center 5931 is at 5.784623 2.413561 1.428445 ESP Fit Center 5932 is at 5.673880 2.826859 1.428445 ESP Fit Center 5933 is at 5.371325 3.129414 1.428445 ESP Fit Center 5934 is at 4.958027 3.240157 1.428445 ESP Fit Center 5935 is at 6.158059 2.413561 1.228839 ESP Fit Center 5936 is at 6.085688 2.823996 1.228839 ESP Fit Center 5937 is at 5.877305 3.184926 1.228839 ESP Fit Center 5938 is at 5.558043 3.452819 1.228839 ESP Fit Center 5939 is at 5.166410 3.595361 1.228839 ESP Fit Center 5940 is at 4.749644 3.595361 1.228839 ESP Fit Center 5941 is at 6.485378 2.413561 0.960216 ESP Fit Center 5942 is at 6.428739 2.825635 0.960216 ESP Fit Center 5943 is at 6.263025 3.207148 0.960216 ESP Fit Center 5944 is at 6.000525 3.529804 0.960216 ESP Fit Center 5945 is at 5.660708 3.769673 0.960216 ESP Fit Center 5946 is at 5.268776 3.908965 0.960216 ESP Fit Center 5947 is at 4.853797 3.937351 0.960216 ESP Fit Center 5948 is at 6.754001 2.413561 0.632897 ESP Fit Center 5949 is at 6.705591 2.827741 0.632897 ESP Fit Center 5950 is at 6.562968 3.219593 0.632897 ESP Fit Center 5951 is at 6.333823 3.567991 0.632897 ESP Fit Center 5952 is at 6.030509 3.854153 0.632897 ESP Fit Center 5953 is at 5.669376 4.062653 0.632897 ESP Fit Center 5954 is at 5.269895 4.182250 0.632897 ESP Fit Center 5955 is at 4.853600 4.206497 0.632897 ESP Fit Center 5956 is at 6.953607 2.413561 0.259461 ESP Fit Center 5957 is at 6.909999 2.828465 0.259461 ESP Fit Center 5958 is at 6.781080 3.225236 0.259461 ESP Fit Center 5959 is at 6.572485 3.586533 0.259461 ESP Fit Center 5960 is at 6.293331 3.896566 0.259461 ESP Fit Center 5961 is at 5.955817 4.141784 0.259461 ESP Fit Center 5962 is at 5.574695 4.311470 0.259461 ESP Fit Center 5963 is at 5.166622 4.398209 0.259461 ESP Fit Center 5964 is at 4.749432 4.398209 0.259461 ESP Fit Center 5965 is at 6.909999 1.998656 0.259461 ESP Fit Center 5966 is at 7.076523 2.413561 -0.145740 ESP Fit Center 5967 is at 7.035817 2.826859 -0.145740 ESP Fit Center 5968 is at 6.915262 3.224274 -0.145740 ESP Fit Center 5969 is at 6.719492 3.590534 -0.145740 ESP Fit Center 5970 is at 6.456030 3.911564 -0.145740 ESP Fit Center 5971 is at 6.135001 4.175026 -0.145740 ESP Fit Center 5972 is at 5.768740 4.370796 -0.145740 ESP Fit Center 5973 is at 5.371325 4.491351 -0.145740 ESP Fit Center 5974 is at 4.958027 4.532057 -0.145740 ESP Fit Center 5975 is at 7.035817 2.000263 -0.145740 ESP Fit Center 5976 is at 7.118027 2.413561 -0.567135 ESP Fit Center 5977 is at 7.078993 2.822343 -0.567135 ESP Fit Center 5978 is at 6.963302 3.216352 -0.567135 ESP Fit Center 5979 is at 6.775135 3.581345 -0.567135 ESP Fit Center 5980 is at 6.521293 3.904131 -0.567135 ESP Fit Center 5981 is at 6.210950 4.173045 -0.567135 ESP Fit Center 5982 is at 5.855324 4.378366 -0.567135 ESP Fit Center 5983 is at 5.467266 4.512674 -0.567135 ESP Fit Center 5984 is at 6.963302 1.610770 -0.567135 ESP Fit Center 5985 is at 7.078993 2.004778 -0.567135 ESP Fit Center 5986 is at 7.076523 2.413561 -0.988530 ESP Fit Center 5987 is at 7.035817 2.826859 -0.988530 ESP Fit Center 5988 is at 6.915262 3.224274 -0.988530 ESP Fit Center 5989 is at 6.719492 3.590534 -0.988530 ESP Fit Center 5990 is at 6.456030 3.911564 -0.988530 ESP Fit Center 5991 is at 6.135001 4.175026 -0.988530 ESP Fit Center 5992 is at 5.768740 4.370796 -0.988530 ESP Fit Center 5993 is at 5.371325 4.491351 -0.988530 ESP Fit Center 5994 is at 6.719492 1.236587 -0.988530 ESP Fit Center 5995 is at 6.915262 1.602847 -0.988530 ESP Fit Center 5996 is at 7.035817 2.000263 -0.988530 ESP Fit Center 5997 is at 6.953607 2.413561 -1.393731 ESP Fit Center 5998 is at 6.909999 2.828465 -1.393731 ESP Fit Center 5999 is at 6.781080 3.225236 -1.393731 ESP Fit Center 6000 is at 6.572485 3.586533 -1.393731 ESP Fit Center 6001 is at 6.293331 3.896566 -1.393731 ESP Fit Center 6002 is at 5.955817 4.141784 -1.393731 ESP Fit Center 6003 is at 6.781080 1.601885 -1.393731 ESP Fit Center 6004 is at 6.909999 1.998656 -1.393731 ESP Fit Center 6005 is at 6.754001 2.413561 -1.767167 ESP Fit Center 6006 is at 6.705591 2.827741 -1.767167 ESP Fit Center 6007 is at 6.562968 3.219593 -1.767167 ESP Fit Center 6008 is at 6.333823 3.567991 -1.767167 ESP Fit Center 6009 is at 6.030509 3.854153 -1.767167 ESP Fit Center 6010 is at -5.648607 2.859497 -0.123899 ESP Fit Center 6011 is at -5.382227 3.180839 -0.529540 ESP Fit Center 6012 is at -5.243328 3.182021 -0.923811 ESP Fit Center 6013 is at -3.706892 1.859061 -2.807924 ESP Fit Center 6014 is at -3.410635 0.753413 -2.807924 ESP Fit Center 6015 is at -3.414440 1.454366 -2.891230 ESP Fit Center 6016 is at -3.210190 1.100594 -2.891230 ESP Fit Center 6017 is at -3.360518 1.683396 4.542016 ESP Fit Center 6018 is at -2.952018 1.683396 4.514073 ESP Fit Center 6019 is at -3.156268 2.037167 4.514073 ESP Fit Center 6020 is at -3.564768 2.037167 4.514073 ESP Fit Center 6021 is at -3.769018 1.683396 4.514073 ESP Fit Center 6022 is at -3.564768 1.329624 4.514073 ESP Fit Center 6023 is at -3.156268 1.329624 4.514073 ESP Fit Center 6024 is at -2.955823 2.384348 4.430767 ESP Fit Center 6025 is at -3.360518 2.492786 4.430767 ESP Fit Center 6026 is at -3.765213 2.384348 4.430767 ESP Fit Center 6027 is at -4.061470 2.088091 4.430767 ESP Fit Center 6028 is at -4.169908 1.683396 4.430767 ESP Fit Center 6029 is at -4.061470 1.278700 4.430767 ESP Fit Center 6030 is at -3.765213 0.982443 4.430767 ESP Fit Center 6031 is at -3.360518 0.874005 4.430767 ESP Fit Center 6032 is at -2.955823 0.982443 4.430767 ESP Fit Center 6033 is at -3.152973 2.860441 4.293650 ESP Fit Center 6034 is at -3.568063 2.860441 4.293650 ESP Fit Center 6035 is at -3.958120 2.718472 4.293650 ESP Fit Center 6036 is at -4.276097 2.451657 4.293650 ESP Fit Center 6037 is at -4.483642 2.092179 4.293650 ESP Fit Center 6038 is at -4.555721 1.683396 4.293650 ESP Fit Center 6039 is at -4.483642 1.274612 4.293650 ESP Fit Center 6040 is at -3.152973 0.506350 4.293650 ESP Fit Center 6041 is at -2.762916 0.648319 4.293650 ESP Fit Center 6042 is at -3.043380 3.209545 4.105274 ESP Fit Center 6043 is at -3.466891 3.238514 4.105274 ESP Fit Center 6044 is at -3.882512 3.152147 4.105274 ESP Fit Center 6045 is at -4.259419 2.956849 4.105274 ESP Fit Center 6046 is at -4.569659 2.667105 4.105274 ESP Fit Center 6047 is at -4.790223 2.304404 4.105274 ESP Fit Center 6048 is at -4.904751 1.895646 4.105274 ESP Fit Center 6049 is at -4.904751 1.471146 4.105274 ESP Fit Center 6050 is at -3.043380 0.157247 4.105274 ESP Fit Center 6051 is at -2.643391 0.299403 4.105274 ESP Fit Center 6052 is at -2.854016 3.507650 3.869149 ESP Fit Center 6053 is at -3.258019 3.573883 3.869149 ESP Fit Center 6054 is at -3.666814 3.551719 3.869149 ESP Fit Center 6055 is at -4.061287 3.442194 3.869149 ESP Fit Center 6056 is at -4.982775 2.659475 3.869149 ESP Fit Center 6057 is at -5.154675 2.287918 3.869149 ESP Fit Center 6058 is at -5.242683 1.888093 3.869149 ESP Fit Center 6059 is at -5.242683 1.478698 3.869149 ESP Fit Center 6060 is at -2.473697 0.010674 3.869149 ESP Fit Center 6061 is at -2.134845 0.240422 3.869149 ESP Fit Center 6062 is at -2.843615 3.814100 3.589675 ESP Fit Center 6063 is at -3.256194 3.873420 3.589675 ESP Fit Center 6064 is at -5.464214 2.301096 3.589675 ESP Fit Center 6065 is at -5.543098 1.891807 3.589675 ESP Fit Center 6066 is at -5.543098 1.474985 3.589675 ESP Fit Center 6067 is at -2.449717 -0.310980 3.589675 ESP Fit Center 6068 is at -2.088739 -0.102569 3.589675 ESP Fit Center 6069 is at -2.844162 4.079295 3.272057 ESP Fit Center 6070 is at -3.256498 4.132097 3.272057 ESP Fit Center 6071 is at -5.802598 1.891247 3.272057 ESP Fit Center 6072 is at -5.802598 1.475544 3.272057 ESP Fit Center 6073 is at -2.446680 -0.590777 3.272057 ESP Fit Center 6074 is at -2.075488 -0.403625 3.272057 ESP Fit Center 6075 is at -1.741264 -0.156434 3.272057 ESP Fit Center 6076 is at -2.537403 4.216683 2.922211 ESP Fit Center 6077 is at -2.943830 4.314257 2.922211 ESP Fit Center 6078 is at -6.024174 1.683396 2.922211 ESP Fit Center 6079 is at -2.151244 -0.689939 2.922211 ESP Fit Center 6080 is at -1.794860 -0.471547 2.922211 ESP Fit Center 6081 is at -1.477029 -0.200093 2.922211 ESP Fit Center 6082 is at -2.254950 4.285014 2.546654 ESP Fit Center 6083 is at -2.645530 4.418262 2.546654 ESP Fit Center 6084 is at -6.179760 1.889738 2.546654 ESP Fit Center 6085 is at -6.179760 1.477054 2.546654 ESP Fit Center 6086 is at -2.072911 4.323380 2.152384 ESP Fit Center 6087 is at -2.452857 4.476889 2.152384 ESP Fit Center 6088 is at -2.850469 4.576024 2.152384 ESP Fit Center 6089 is at -6.290615 1.888288 2.152384 ESP Fit Center 6090 is at -6.290615 1.478503 2.152384 ESP Fit Center 6091 is at -1.686850 4.164710 1.746743 ESP Fit Center 6092 is at -2.048470 4.373492 1.746743 ESP Fit Center 6093 is at -2.435628 4.529914 1.746743 ESP Fit Center 6094 is at -2.840788 4.630931 1.746743 ESP Fit Center 6095 is at -6.346233 1.892177 1.746743 ESP Fit Center 6096 is at -6.346233 1.474614 1.746743 ESP Fit Center 6097 is at -6.288120 1.061115 1.746743 ESP Fit Center 6098 is at -6.346233 1.892177 1.337288 ESP Fit Center 6099 is at -6.346233 1.474614 1.337288 ESP Fit Center 6100 is at -6.288120 1.061115 1.337288 ESP Fit Center 6101 is at -6.290615 1.888288 0.931648 ESP Fit Center 6102 is at -6.290615 1.478503 0.931648 ESP Fit Center 6103 is at -6.233584 1.072707 0.931648 ESP Fit Center 6104 is at -6.120632 0.678796 0.931648 ESP Fit Center 6105 is at -6.179760 1.889738 0.537377 ESP Fit Center 6106 is at -6.179760 1.477054 0.537377 ESP Fit Center 6107 is at -6.119672 1.068768 0.537377 ESP Fit Center 6108 is at -6.000779 0.673582 0.537377 ESP Fit Center 6109 is at -0.806731 3.696245 1.585522 ESP Fit Center 6110 is at -1.089941 3.995226 1.585522 ESP Fit Center 6111 is at -1.430801 4.226335 1.585522 ESP Fit Center 6112 is at -1.813374 4.378766 1.585522 ESP Fit Center 6113 is at -0.481265 3.727233 1.278748 ESP Fit Center 6114 is at -0.738531 4.054372 1.278748 ESP Fit Center 6115 is at -1.053058 4.326912 1.278748 ESP Fit Center 6116 is at -1.413481 4.535002 1.278748 ESP Fit Center 6117 is at -1.806771 4.671121 1.278748 ESP Fit Center 6118 is at -0.205931 3.726298 0.932977 ESP Fit Center 6119 is at -0.436241 4.067053 0.932977 ESP Fit Center 6120 is at -0.720826 4.363985 0.932977 ESP Fit Center 6121 is at -1.051500 4.608549 0.932977 ESP Fit Center 6122 is at -1.418748 4.793712 0.932977 ESP Fit Center 6123 is at -0.214218 4.075732 0.555932 ESP Fit Center 6124 is at -0.479841 4.386737 0.555932 ESP Fit Center 6125 is at -0.790846 4.652360 0.555932 ESP Fit Center 6126 is at -1.139575 4.866062 0.555932 ESP Fit Center 6127 is at 0.123474 3.754967 0.156035 ESP Fit Center 6128 is at -0.090095 4.114205 0.156035 ESP Fit Center 6129 is at -0.355999 4.436632 0.156035 ESP Fit Center 6130 is at -0.668004 4.714690 0.156035 ESP Fit Center 6131 is at -1.018799 4.941862 0.156035 ESP Fit Center 6132 is at 0.192782 3.755178 -0.257779 ESP Fit Center 6133 is at -0.015878 4.116587 -0.257779 ESP Fit Center 6134 is at -0.276071 4.442859 -0.257779 ESP Fit Center 6135 is at -0.581987 4.726708 -0.257779 ESP Fit Center 6136 is at -0.926792 4.961792 -0.257779 ESP Fit Center 6137 is at -1.302783 5.142859 -0.257779 ESP Fit Center 6138 is at 0.192782 3.755178 -0.676268 ESP Fit Center 6139 is at -0.015878 4.116587 -0.676268 ESP Fit Center 6140 is at -0.276071 4.442859 -0.676268 ESP Fit Center 6141 is at -0.581987 4.726708 -0.676268 ESP Fit Center 6142 is at -0.926792 4.961792 -0.676268 ESP Fit Center 6143 is at -1.302783 5.142859 -0.676268 ESP Fit Center 6144 is at 0.123474 3.754967 -1.090082 ESP Fit Center 6145 is at -0.090095 4.114205 -1.090082 ESP Fit Center 6146 is at -0.355999 4.436632 -1.090082 ESP Fit Center 6147 is at -0.668004 4.714690 -1.090082 ESP Fit Center 6148 is at -1.018799 4.941862 -1.090082 ESP Fit Center 6149 is at -1.400159 5.112823 -1.090082 ESP Fit Center 6150 is at 0.156001 3.349137 -1.489978 ESP Fit Center 6151 is at -0.000516 3.727003 -1.489978 ESP Fit Center 6152 is at -0.214218 4.075732 -1.489978 ESP Fit Center 6153 is at -0.479841 4.386737 -1.489978 ESP Fit Center 6154 is at -0.790846 4.652360 -1.489978 ESP Fit Center 6155 is at -1.139575 4.866062 -1.489978 ESP Fit Center 6156 is at -1.517441 5.022579 -1.489978 ESP Fit Center 6157 is at -0.036521 3.351522 -1.867023 ESP Fit Center 6158 is at -0.205931 3.726298 -1.867023 ESP Fit Center 6159 is at -0.436241 4.067053 -1.867023 ESP Fit Center 6160 is at -0.720826 4.363985 -1.867023 ESP Fit Center 6161 is at -1.051500 4.608549 -1.867023 ESP Fit Center 6162 is at -1.418748 4.793712 -1.867023 ESP Fit Center 6163 is at -1.812007 4.914146 -1.867023 ESP Fit Center 6164 is at -0.173309 2.957996 -2.212795 ESP Fit Center 6165 is at -0.290561 3.357318 -2.212795 ESP Fit Center 6166 is at -0.481265 3.727233 -2.212795 ESP Fit Center 6167 is at -0.738531 4.054372 -2.212795 ESP Fit Center 6168 is at -1.053058 4.326912 -2.212795 ESP Fit Center 6169 is at -1.413481 4.535002 -2.212795 ESP Fit Center 6170 is at -1.806771 4.671121 -2.212795 ESP Fit Center 6171 is at -0.418394 2.543701 -2.519569 ESP Fit Center 6172 is at -0.462919 2.953109 -2.519569 ESP Fit Center 6173 is at -0.594415 3.343373 -2.519569 ESP Fit Center 6174 is at -0.806731 3.696245 -2.519569 ESP Fit Center 6175 is at -1.089941 3.995226 -2.519569 ESP Fit Center 6176 is at -1.430801 4.226335 -2.519569 ESP Fit Center 6177 is at -1.813374 4.378766 -2.519569 ESP Fit Center 6178 is at -2.219771 4.445392 -2.519569 ESP Fit Center 6179 is at -4.127667 3.151805 -2.519569 ESP Fit Center 6180 is at -4.216197 2.749612 -2.519569 ESP Fit Center 6181 is at -0.462919 2.134293 -2.519569 ESP Fit Center 6182 is at -0.745581 2.543701 -2.780492 ESP Fit Center 6183 is at -0.799326 2.951935 -2.780492 ESP Fit Center 6184 is at -0.956899 3.332349 -2.780492 ESP Fit Center 6185 is at -1.207560 3.659018 -2.780492 ESP Fit Center 6186 is at -1.534229 3.909679 -2.780492 ESP Fit Center 6187 is at -1.914643 4.067252 -2.780492 ESP Fit Center 6188 is at -2.322877 4.120997 -2.780492 ESP Fit Center 6189 is at -2.731112 4.067252 -2.780492 ESP Fit Center 6190 is at -3.111525 3.909679 -2.780492 ESP Fit Center 6191 is at -3.438194 3.659018 -2.780492 ESP Fit Center 6192 is at -3.688856 3.332349 -2.780492 ESP Fit Center 6193 is at -3.846428 2.951935 -2.780492 ESP Fit Center 6194 is at -3.900173 2.543701 -2.780492 ESP Fit Center 6195 is at -3.846428 2.135467 -2.780492 ESP Fit Center 6196 is at -1.207560 1.428384 -2.780492 ESP Fit Center 6197 is at -0.956899 1.755053 -2.780492 ESP Fit Center 6198 is at -0.799326 2.135467 -2.780492 ESP Fit Center 6199 is at -1.108003 2.543701 -2.989736 ESP Fit Center 6200 is at -1.181269 2.959212 -2.989736 ESP Fit Center 6201 is at -1.392229 3.324607 -2.989736 ESP Fit Center 6202 is at -1.715440 3.595813 -2.989736 ESP Fit Center 6203 is at -2.111917 3.740119 -2.989736 ESP Fit Center 6204 is at -2.533838 3.740119 -2.989736 ESP Fit Center 6205 is at -2.930314 3.595813 -2.989736 ESP Fit Center 6206 is at -3.253525 3.324607 -2.989736 ESP Fit Center 6207 is at -3.464486 2.959212 -2.989736 ESP Fit Center 6208 is at -3.537752 2.543701 -2.989736 ESP Fit Center 6209 is at -3.464486 2.128189 -2.989736 ESP Fit Center 6210 is at -3.253525 1.762795 -2.989736 ESP Fit Center 6211 is at -2.930314 1.491589 -2.989736 ESP Fit Center 6212 is at -2.533838 1.347283 -2.989736 ESP Fit Center 6213 is at -2.111917 1.347283 -2.989736 ESP Fit Center 6214 is at -1.715440 1.491589 -2.989736 ESP Fit Center 6215 is at -1.392229 1.762795 -2.989736 ESP Fit Center 6216 is at -1.181269 2.128189 -2.989736 ESP Fit Center 6217 is at -1.497563 2.543701 -3.142627 ESP Fit Center 6218 is at -1.608134 2.956358 -3.142627 ESP Fit Center 6219 is at -1.910220 3.258444 -3.142627 ESP Fit Center 6220 is at -2.322877 3.369015 -3.142627 ESP Fit Center 6221 is at -2.735534 3.258444 -3.142627 ESP Fit Center 6222 is at -3.037621 2.956358 -3.142627 ESP Fit Center 6223 is at -3.148192 2.543701 -3.142627 ESP Fit Center 6224 is at -3.037621 2.131044 -3.142627 ESP Fit Center 6225 is at -2.735534 1.828958 -3.142627 ESP Fit Center 6226 is at -2.322877 1.718386 -3.142627 ESP Fit Center 6227 is at -1.910220 1.828958 -3.142627 ESP Fit Center 6228 is at -1.608134 2.131044 -3.142627 ESP Fit Center 6229 is at -1.905559 2.543701 -3.235750 ESP Fit Center 6230 is at -2.114218 2.905109 -3.235750 ESP Fit Center 6231 is at -2.531536 2.905109 -3.235750 ESP Fit Center 6232 is at -2.740196 2.543701 -3.235750 ESP Fit Center 6233 is at -2.531536 2.182293 -3.235750 ESP Fit Center 6234 is at -2.114218 2.182293 -3.235750 ESP Fit Center 6235 is at -2.322877 2.543701 -3.267023 ESP Fit Center 6236 is at -0.008520 -3.290124 2.346898 ESP Fit Center 6237 is at -0.212518 -3.643459 2.253776 ESP Fit Center 6238 is at 0.200139 -3.754030 2.253776 ESP Fit Center 6239 is at -0.730509 -3.709622 2.100885 ESP Fit Center 6240 is at -0.407298 -3.980828 2.100885 ESP Fit Center 6241 is at -0.010822 -4.125133 2.100885 ESP Fit Center 6242 is at 0.411100 -4.125133 2.100885 ESP Fit Center 6243 is at -0.915178 -4.044032 1.891641 ESP Fit Center 6244 is at -0.588509 -4.294694 1.891641 ESP Fit Center 6245 is at -0.208095 -4.452267 1.891641 ESP Fit Center 6246 is at 0.200139 -4.506012 1.891641 ESP Fit Center 6247 is at 0.608373 -4.452267 1.891641 ESP Fit Center 6248 is at 0.988787 -4.294694 1.891641 ESP Fit Center 6249 is at -1.182508 -4.238428 1.630717 ESP Fit Center 6250 is at -0.868633 -4.505036 1.630717 ESP Fit Center 6251 is at -0.504783 -4.697936 1.630717 ESP Fit Center 6252 is at -0.107972 -4.808110 1.630717 ESP Fit Center 6253 is at 0.303246 -4.830406 1.630717 ESP Fit Center 6254 is at 0.709642 -4.763781 1.630717 ESP Fit Center 6255 is at 1.092215 -4.611350 1.630717 ESP Fit Center 6256 is at -1.233435 -4.583148 1.323944 ESP Fit Center 6257 is at -0.894425 -4.824556 1.323944 ESP Fit Center 6258 is at -0.515855 -4.997443 1.323944 ESP Fit Center 6259 is at -0.111406 -5.095561 1.323944 ESP Fit Center 6260 is at 0.304302 -5.115364 1.323944 ESP Fit Center 6261 is at 0.716246 -5.056135 1.323944 ESP Fit Center 6262 is at 1.109536 -4.920016 1.323944 ESP Fit Center 6263 is at 1.469958 -4.711927 1.323944 ESP Fit Center 6264 is at -1.550511 -4.606578 0.978172 ESP Fit Center 6265 is at -1.241770 -4.878305 0.978172 ESP Fit Center 6266 is at -0.891547 -5.093946 0.978172 ESP Fit Center 6267 is at -0.509918 -5.247297 0.978172 ESP Fit Center 6268 is at -0.107863 -5.333946 0.978172 ESP Fit Center 6269 is at 0.303053 -5.351402 0.978172 ESP Fit Center 6270 is at 0.711009 -5.299161 0.978172 ESP Fit Center 6271 is at 1.104268 -5.178727 0.978172 ESP Fit Center 6272 is at 1.471517 -4.993564 0.978172 ESP Fit Center 6273 is at 1.802190 -4.748999 0.978172 ESP Fit Center 6274 is at 2.086775 -4.452068 0.978172 ESP Fit Center 6275 is at -1.331892 -5.037375 0.601127 ESP Fit Center 6276 is at -0.983163 -5.251076 0.601127 ESP Fit Center 6277 is at -0.605297 -5.407593 0.601127 ESP Fit Center 6278 is at -0.207599 -5.503072 0.601127 ESP Fit Center 6279 is at 0.200139 -5.535162 0.601127 ESP Fit Center 6280 is at 0.607877 -5.503072 0.601127 ESP Fit Center 6281 is at 1.005575 -5.407593 0.601127 ESP Fit Center 6282 is at 1.383441 -5.251076 0.601127 ESP Fit Center 6283 is at 1.732170 -5.037375 0.601127 ESP Fit Center 6284 is at 2.043175 -4.771751 0.601127 ESP Fit Center 6285 is at 2.308799 -4.460746 0.601127 ESP Fit Center 6286 is at -1.283691 -5.220014 0.201231 ESP Fit Center 6287 is at -0.916536 -5.419666 0.201231 ESP Fit Center 6288 is at -0.523207 -5.560933 0.201231 ESP Fit Center 6289 is at -0.112924 -5.640503 0.201231 ESP Fit Center 6290 is at 0.304698 -5.656510 0.201231 ESP Fit Center 6291 is at 0.719868 -5.608581 0.201231 ESP Fit Center 6292 is at 1.122857 -5.497838 0.201231 ESP Fit Center 6293 is at 1.504218 -5.326877 0.201231 ESP Fit Center 6294 is at 1.855012 -5.099704 0.201231 ESP Fit Center 6295 is at 2.167018 -4.821646 0.201231 ESP Fit Center 6296 is at 2.432921 -4.499219 0.201231 ESP Fit Center 6297 is at 2.646490 -4.139981 0.201231 ESP Fit Center 6298 is at -1.540751 -5.111722 -0.212584 ESP Fit Center 6299 is at -1.195946 -5.346806 -0.212584 ESP Fit Center 6300 is at -0.819955 -5.527874 -0.212584 ESP Fit Center 6301 is at -0.421177 -5.650880 -0.212584 ESP Fit Center 6302 is at -0.008520 -5.713079 -0.212584 ESP Fit Center 6303 is at 0.408798 -5.713079 -0.212584 ESP Fit Center 6304 is at 0.821455 -5.650880 -0.212584 ESP Fit Center 6305 is at 1.220234 -5.527874 -0.212584 ESP Fit Center 6306 is at 1.596224 -5.346806 -0.212584 ESP Fit Center 6307 is at 1.941029 -5.111722 -0.212584 ESP Fit Center 6308 is at 2.246945 -4.827874 -0.212584 ESP Fit Center 6309 is at 2.507139 -4.501601 -0.212584 ESP Fit Center 6310 is at 2.715798 -4.140193 -0.212584 ESP Fit Center 6311 is at -1.195946 -5.346806 -0.631072 ESP Fit Center 6312 is at -0.819955 -5.527874 -0.631072 ESP Fit Center 6313 is at -0.421177 -5.650880 -0.631072 ESP Fit Center 6314 is at -0.008520 -5.713079 -0.631072 ESP Fit Center 6315 is at 0.408798 -5.713079 -0.631072 ESP Fit Center 6316 is at 0.821455 -5.650880 -0.631072 ESP Fit Center 6317 is at 1.220234 -5.527874 -0.631072 ESP Fit Center 6318 is at 1.596224 -5.346806 -0.631072 ESP Fit Center 6319 is at 1.941029 -5.111722 -0.631072 ESP Fit Center 6320 is at 2.246945 -4.827874 -0.631072 ESP Fit Center 6321 is at 2.507139 -4.501601 -0.631072 ESP Fit Center 6322 is at 2.715798 -4.140193 -0.631072 ESP Fit Center 6323 is at 2.868261 -3.751722 -0.631072 ESP Fit Center 6324 is at -1.283691 -5.220014 -1.044887 ESP Fit Center 6325 is at -0.916536 -5.419666 -1.044887 ESP Fit Center 6326 is at -0.523207 -5.560933 -1.044887 ESP Fit Center 6327 is at -0.112924 -5.640503 -1.044887 ESP Fit Center 6328 is at 0.304698 -5.656510 -1.044887 ESP Fit Center 6329 is at 0.719868 -5.608581 -1.044887 ESP Fit Center 6330 is at 1.122857 -5.497838 -1.044887 ESP Fit Center 6331 is at 1.504218 -5.326877 -1.044887 ESP Fit Center 6332 is at 1.855012 -5.099704 -1.044887 ESP Fit Center 6333 is at 2.167018 -4.821646 -1.044887 ESP Fit Center 6334 is at 2.432921 -4.499219 -1.044887 ESP Fit Center 6335 is at 2.646490 -4.139981 -1.044887 ESP Fit Center 6336 is at 2.802719 -3.752352 -1.044887 ESP Fit Center 6337 is at -1.331892 -5.037375 -1.444783 ESP Fit Center 6338 is at -0.983163 -5.251076 -1.444783 ESP Fit Center 6339 is at -0.605297 -5.407593 -1.444783 ESP Fit Center 6340 is at -0.207599 -5.503072 -1.444783 ESP Fit Center 6341 is at 0.200139 -5.535162 -1.444783 ESP Fit Center 6342 is at 0.607877 -5.503072 -1.444783 ESP Fit Center 6343 is at 1.005575 -5.407593 -1.444783 ESP Fit Center 6344 is at 1.383441 -5.251076 -1.444783 ESP Fit Center 6345 is at 1.732170 -5.037375 -1.444783 ESP Fit Center 6346 is at 2.043175 -4.771751 -1.444783 ESP Fit Center 6347 is at 2.308799 -4.460746 -1.444783 ESP Fit Center 6348 is at 2.522500 -4.112017 -1.444783 ESP Fit Center 6349 is at 2.679017 -3.734152 -1.444783 ESP Fit Center 6350 is at 2.774496 -3.336453 -1.444783 ESP Fit Center 6351 is at 2.625010 -2.928715 -1.821828 ESP Fit Center 6352 is at 2.590131 -2.518910 -1.821828 ESP Fit Center 6353 is at -1.241770 -4.878305 -1.821828 ESP Fit Center 6354 is at -0.891547 -5.093946 -1.821828 ESP Fit Center 6355 is at -0.509918 -5.247297 -1.821828 ESP Fit Center 6356 is at -0.107863 -5.333946 -1.821828 ESP Fit Center 6357 is at 0.303053 -5.351402 -1.821828 ESP Fit Center 6358 is at 0.711009 -5.299161 -1.821828 ESP Fit Center 6359 is at 1.104268 -5.178727 -1.821828 ESP Fit Center 6360 is at 1.471517 -4.993564 -1.821828 ESP Fit Center 6361 is at 1.802190 -4.748999 -1.821828 ESP Fit Center 6362 is at 2.086775 -4.452068 -1.821828 ESP Fit Center 6363 is at 2.317086 -4.111313 -1.821828 ESP Fit Center 6364 is at 2.486495 -3.736536 -1.821828 ESP Fit Center 6365 is at 2.590131 -3.338521 -1.821828 ESP Fit Center 6366 is at 2.389267 -2.928715 -2.167599 ESP Fit Center 6367 is at 2.349707 -2.514420 -2.167599 ESP Fit Center 6368 is at -1.233435 -4.583148 -2.167599 ESP Fit Center 6369 is at -0.894425 -4.824556 -2.167599 ESP Fit Center 6370 is at -0.515855 -4.997443 -2.167599 ESP Fit Center 6371 is at -0.111406 -5.095561 -2.167599 ESP Fit Center 6372 is at 0.304302 -5.115364 -2.167599 ESP Fit Center 6373 is at 0.716246 -5.056135 -2.167599 ESP Fit Center 6374 is at 1.109536 -4.920016 -2.167599 ESP Fit Center 6375 is at 1.469958 -4.711927 -2.167599 ESP Fit Center 6376 is at 1.784486 -4.439387 -2.167599 ESP Fit Center 6377 is at 2.041751 -4.112247 -2.167599 ESP Fit Center 6378 is at 2.232455 -3.742332 -2.167599 ESP Fit Center 6379 is at 2.349707 -3.343011 -2.167599 ESP Fit Center 6380 is at 2.104623 -2.928715 -2.474373 ESP Fit Center 6381 is at 2.060097 -2.519308 -2.474373 ESP Fit Center 6382 is at 1.928602 -2.129043 -2.474373 ESP Fit Center 6383 is at -1.182508 -4.238428 -2.474373 ESP Fit Center 6384 is at -0.868633 -4.505036 -2.474373 ESP Fit Center 6385 is at -0.504783 -4.697936 -2.474373 ESP Fit Center 6386 is at -0.107972 -4.808110 -2.474373 ESP Fit Center 6387 is at 0.303246 -4.830406 -2.474373 ESP Fit Center 6388 is at 0.709642 -4.763781 -2.474373 ESP Fit Center 6389 is at 1.092215 -4.611350 -2.474373 ESP Fit Center 6390 is at 1.433076 -4.380241 -2.474373 ESP Fit Center 6391 is at 1.716285 -4.081260 -2.474373 ESP Fit Center 6392 is at 1.928602 -3.728387 -2.474373 ESP Fit Center 6393 is at 2.060097 -3.338123 -2.474373 ESP Fit Center 6394 is at 1.777435 -2.928715 -2.735296 ESP Fit Center 6395 is at 1.723690 -2.520481 -2.735296 ESP Fit Center 6396 is at 1.566118 -2.140067 -2.735296 ESP Fit Center 6397 is at -0.915178 -4.044032 -2.735296 ESP Fit Center 6398 is at -0.588509 -4.294694 -2.735296 ESP Fit Center 6399 is at -0.208095 -4.452267 -2.735296 ESP Fit Center 6400 is at 0.200139 -4.506012 -2.735296 ESP Fit Center 6401 is at 0.608373 -4.452267 -2.735296 ESP Fit Center 6402 is at 0.988787 -4.294694 -2.735296 ESP Fit Center 6403 is at 1.315456 -4.044032 -2.735296 ESP Fit Center 6404 is at 1.566118 -3.717363 -2.735296 ESP Fit Center 6405 is at 1.723690 -3.336950 -2.735296 ESP Fit Center 6406 is at 1.415014 -2.928715 -2.944541 ESP Fit Center 6407 is at 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-2.722198 -2.713902 2.286671 ESP Fit Center 6480 is at -2.404221 -2.980716 2.286671 ESP Fit Center 6481 is at -2.014164 -3.122685 2.286671 ESP Fit Center 6482 is at -1.599074 -3.122685 2.286671 ESP Fit Center 6483 is at -3.236324 -2.566648 2.098295 ESP Fit Center 6484 is at -3.015760 -2.929350 2.098295 ESP Fit Center 6485 is at -2.705520 -3.219093 2.098295 ESP Fit Center 6486 is at -2.328613 -3.414391 2.098295 ESP Fit Center 6487 is at -1.912992 -3.500758 2.098295 ESP Fit Center 6488 is at -1.489481 -3.471789 2.098295 ESP Fit Center 6489 is at -3.428876 -2.921719 1.862171 ESP Fit Center 6490 is at -3.181120 -3.247637 1.862171 ESP Fit Center 6491 is at -2.869094 -3.512674 1.862171 ESP Fit Center 6492 is at -2.507388 -3.704438 1.862171 ESP Fit Center 6493 is at -2.112915 -3.813963 1.862171 ESP Fit Center 6494 is at -1.704120 -3.836127 1.862171 ESP Fit Center 6495 is at -3.530047 -3.300958 1.582697 ESP Fit Center 6496 is at -3.242406 -3.602627 1.582697 ESP Fit Center 6497 is at -2.902873 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-2.566648 -3.028221 ESP Fit Center 6516 is at -3.015760 -2.929350 -3.028221 ESP Fit Center 6517 is at -2.705520 -3.219093 -3.028221 ESP Fit Center 6518 is at -2.328613 -3.414391 -3.028221 ESP Fit Center 6519 is at -1.912992 -3.500758 -3.028221 ESP Fit Center 6520 is at -1.489481 -3.471789 -3.028221 ESP Fit Center 6521 is at -1.089492 -3.329633 -3.028221 ESP Fit Center 6522 is at -0.891040 -1.177378 -3.216597 ESP Fit Center 6523 is at -1.209017 -0.910564 -3.216597 ESP Fit Center 6524 is at -1.599074 -0.768595 -3.216597 ESP Fit Center 6525 is at -3.001822 -1.945640 -3.216597 ESP Fit Center 6526 is at -2.929743 -2.354424 -3.216597 ESP Fit Center 6527 is at -2.722198 -2.713902 -3.216597 ESP Fit Center 6528 is at -2.404221 -2.980716 -3.216597 ESP Fit Center 6529 is at -2.014164 -3.122685 -3.216597 ESP Fit Center 6530 is at -1.599074 -3.122685 -3.216597 ESP Fit Center 6531 is at -1.209017 -2.980716 -3.216597 ESP Fit Center 6532 is at -0.891040 -2.713902 -3.216597 ESP Fit Center 6533 is at 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6551 is at -1.806619 -1.945640 -3.464963 ESP Fit Center 6552 is at -2.902938 -1.270896 2.619643 ESP Fit Center 6553 is at -2.494438 -1.270896 2.619643 ESP Fit Center 6554 is at -3.103384 -1.618077 2.536337 ESP Fit Center 6555 is at -2.698688 -1.726515 2.536337 ESP Fit Center 6556 is at -2.293993 -1.618077 2.536337 ESP Fit Center 6557 is at -1.997736 -1.321820 2.536337 ESP Fit Center 6558 is at -3.614267 -1.685386 2.399219 ESP Fit Center 6559 is at -3.296290 -1.952201 2.399219 ESP Fit Center 6560 is at -2.906233 -2.094170 2.399219 ESP Fit Center 6561 is at -3.907830 -1.900834 2.210843 ESP Fit Center 6562 is at -3.597590 -2.190578 2.210843 ESP Fit Center 6563 is at -3.220683 -2.385876 2.210843 ESP Fit Center 6564 is at -3.761164 -2.484158 1.974719 ESP Fit Center 6565 is at -3.399458 -2.675923 1.974719 ESP Fit Center 6566 is at -3.220683 0.551626 -2.915673 ESP Fit Center 6567 is at -3.597590 0.356329 -2.915673 ESP Fit Center 6568 is at -1.575565 -0.508341 -3.104049 ESP Fit Center 6569 is 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6749 is at -5.263723 -2.386473 -2.518000 ESP Fit Center 6750 is at -4.949848 -2.653081 -2.518000 ESP Fit Center 6751 is at -4.585999 -2.845982 -2.518000 ESP Fit Center 6752 is at -4.189188 -2.956156 -2.518000 ESP Fit Center 6753 is at -3.777970 -2.978452 -2.518000 ESP Fit Center 6754 is at -3.881077 0.500535 -2.778923 ESP Fit Center 6755 is at -4.289311 0.446790 -2.778923 ESP Fit Center 6756 is at -4.669725 0.289218 -2.778923 ESP Fit Center 6757 is at -4.996393 0.038556 -2.778923 ESP Fit Center 6758 is at -5.247055 -0.288113 -2.778923 ESP Fit Center 6759 is at -5.404628 -0.668527 -2.778923 ESP Fit Center 6760 is at -5.458373 -1.076761 -2.778923 ESP Fit Center 6761 is at -5.404628 -1.484995 -2.778923 ESP Fit Center 6762 is at -5.247055 -1.865409 -2.778923 ESP Fit Center 6763 is at -4.996393 -2.192078 -2.778923 ESP Fit Center 6764 is at -4.669725 -2.442739 -2.778923 ESP Fit Center 6765 is at -4.289311 -2.600312 -2.778923 ESP Fit Center 6766 is at -3.881077 -2.654057 -2.778923 ESP Fit Center 6767 is at -4.092037 0.119657 -2.988167 ESP Fit Center 6768 is at -4.488514 -0.024649 -2.988167 ESP Fit Center 6769 is at -4.811724 -0.295855 -2.988167 ESP Fit Center 6770 is at -5.022685 -0.661249 -2.988167 ESP Fit Center 6771 is at -5.095951 -1.076761 -2.988167 ESP Fit Center 6772 is at -5.022685 -1.492272 -2.988167 ESP Fit Center 6773 is at -4.811724 -1.857667 -2.988167 ESP Fit Center 6774 is at -4.488514 -2.128873 -2.988167 ESP Fit Center 6775 is at -4.092037 -2.273179 -2.988167 ESP Fit Center 6776 is at -3.670116 -2.273179 -2.988167 ESP Fit Center 6777 is at -3.881077 -0.251446 -3.141058 ESP Fit Center 6778 is at -4.293734 -0.362018 -3.141058 ESP Fit Center 6779 is at -4.595820 -0.664104 -3.141058 ESP Fit Center 6780 is at -4.706391 -1.076761 -3.141058 ESP Fit Center 6781 is at -4.595820 -1.489418 -3.141058 ESP Fit Center 6782 is at -4.293734 -1.791504 -3.141058 ESP Fit Center 6783 is at -3.881077 -1.902075 -3.141058 ESP Fit Center 6784 is at -3.468419 -1.791504 -3.141058 ESP Fit Center 6785 is at -3.672417 -0.715353 -3.234181 ESP Fit Center 6786 is at -4.089736 -0.715353 -3.234181 ESP Fit Center 6787 is at -4.298395 -1.076761 -3.234181 ESP Fit Center 6788 is at -4.089736 -1.438169 -3.234181 ESP Fit Center 6789 is at -3.672417 -1.438169 -3.234181 ESP Fit Center 6790 is at -3.881077 -1.076761 -3.265455 ESP Fit Center 6791 is at -1.916486 -0.876117 2.664863 ESP Fit Center 6792 is at -1.208452 1.069191 -2.838404 ESP Fit Center 6793 is at -3.247155 0.709712 -2.838404 ESP Fit Center 6794 is at -1.314641 0.300929 -2.975522 ESP Fit Center 6795 is at -1.423079 0.705624 -2.975522 ESP Fit Center 6796 is at -1.719336 1.001881 -2.975522 ESP Fit Center 6797 is at -2.124031 1.110319 -2.975522 ESP Fit Center 6798 is at -2.528726 1.001881 -2.975522 ESP Fit Center 6799 is at -2.824984 0.705624 -2.975522 ESP Fit Center 6800 is at -1.423079 -0.103766 -2.975522 ESP Fit Center 6801 is at -1.715531 0.300929 -3.058828 ESP Fit Center 6802 is at -1.919781 0.654700 -3.058828 ESP Fit Center 6803 is at -2.328281 0.654700 -3.058828 ESP Fit Center 6804 is at -2.124031 0.300929 -3.086771 ESP Fit Center 6805 is at -0.761790 0.426832 3.076543 ESP Fit Center 6806 is at -0.353290 0.426832 3.048601 ESP Fit Center 6807 is at -0.966040 0.073061 3.048601 ESP Fit Center 6808 is at -0.557540 0.073061 3.048601 ESP Fit Center 6809 is at 0.047600 0.426832 2.965295 ESP Fit Center 6810 is at -0.060837 0.831527 2.965295 ESP Fit Center 6811 is at -1.166485 -0.274120 2.965295 ESP Fit Center 6812 is at -0.761790 -0.382558 2.965295 ESP Fit Center 6813 is at -0.357095 -0.274120 2.965295 ESP Fit Center 6814 is at -0.060837 0.022137 2.965295 ESP Fit Center 6815 is at 0.433413 0.426832 2.828177 ESP Fit Center 6816 is at 0.361334 0.835616 2.828177 ESP Fit Center 6817 is at 0.153789 1.195094 2.828177 ESP Fit Center 6818 is at -0.164188 1.461909 2.828177 ESP Fit Center 6819 is at -1.359392 -0.608244 2.828177 ESP Fit Center 6820 is at -0.969335 -0.750213 2.828177 ESP Fit Center 6821 is at 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2.943159 ESP Fit Center 6840 is at -0.092955 -0.225748 2.943159 ESP Fit Center 6841 is at -0.297205 -0.579519 2.943159 ESP Fit Center 6842 is at -0.092955 -0.933290 2.943159 ESP Fit Center 6843 is at -0.589658 -0.984214 2.859853 ESP Fit Center 6844 is at -0.293400 -1.280472 2.859853 ESP Fit Center 6845 is at -1.011829 -0.988303 2.722735 ESP Fit Center 6846 is at -0.804284 -1.347781 2.722735 ESP Fit Center 6847 is at -0.486307 -1.614595 2.722735 ESP Fit Center 6848 is at -0.096250 -1.756565 2.722735 ESP Fit Center 6849 is at 0.920685 -0.579519 -2.917650 ESP Fit Center 6850 is at 0.515990 0.121434 -2.917650 ESP Fit Center 6851 is at 0.111295 0.229871 -2.917650 ESP Fit Center 6852 is at -0.293400 0.121434 -2.917650 ESP Fit Center 6853 is at -0.589658 -0.174824 -2.917650 ESP Fit Center 6854 is at 0.812247 -0.984214 -2.917650 ESP Fit Center 6855 is at 0.519795 -0.579519 -3.000956 ESP Fit Center 6856 is at 0.315545 -0.225748 -3.000956 ESP Fit Center 6857 is at -0.092955 -0.225748 -3.000956 ESP Fit Center 6858 is at -0.297205 -0.579519 -3.000956 ESP Fit Center 6859 is at 0.111295 -0.579519 -3.028898 ESP Fit Center 6860 is at -6.138922 1.448220 0.332268 ESP Fit Center 6861 is at -6.138922 1.019467 0.332268 ESP Fit Center 6862 is at -6.057780 0.598463 0.332268 ESP Fit Center 6863 is at -5.806015 2.623097 -0.071825 ESP Fit Center 6864 is at -6.023347 2.259344 -0.071825 ESP Fit Center 6865 is at -6.172235 1.862632 -0.071825 ESP Fit Center 6866 is at -6.247896 1.445709 -0.071825 ESP Fit Center 6867 is at -6.247896 1.021978 -0.071825 ESP Fit Center 6868 is at -6.172235 0.605055 -0.071825 ESP Fit Center 6869 is at -5.732379 2.776534 -0.488580 ESP Fit Center 6870 is at -5.972333 2.433843 -0.488580 ESP Fit Center 6871 is at -6.149134 2.054692 -0.488580 ESP Fit Center 6872 is at -6.257411 1.650599 -0.488580 ESP Fit Center 6873 is at -6.293872 1.233843 -0.488580 ESP Fit Center 6874 is at -6.257411 0.817088 -0.488580 ESP Fit Center 6875 is at -5.527225 2.942197 -0.905336 ESP Fit Center 6876 is at -5.806015 2.623097 -0.905336 ESP Fit Center 6877 is at -6.023347 2.259344 -0.905336 ESP Fit Center 6878 is at -6.172235 1.862632 -0.905336 ESP Fit Center 6879 is at -6.247896 1.445709 -0.905336 ESP Fit Center 6880 is at -6.247896 1.021978 -0.905336 ESP Fit Center 6881 is at -6.172235 0.605055 -0.905336 ESP Fit Center 6882 is at -5.370755 2.938257 -1.309429 ESP Fit Center 6883 is at -5.666628 2.627954 -1.309429 ESP Fit Center 6884 is at -5.898429 2.267264 -1.309429 ESP Fit Center 6885 is at -6.057780 1.869224 -1.309429 ESP Fit Center 6886 is at -6.138922 1.448220 -1.309429 ESP Fit Center 6887 is at -6.138922 1.019467 -1.309429 ESP Fit Center 6888 is at -6.057780 0.598463 -1.309429 ESP Fit Center 6889 is at -5.166110 2.877440 -1.688580 ESP Fit Center 6890 is at -5.470921 2.587696 -1.688580 ESP Fit Center 6891 is at -5.711167 2.242525 -1.688580 ESP Fit Center 6892 is at -5.877013 1.856058 -1.688580 ESP Fit Center 6893 is at -5.961669 1.444118 -1.688580 ESP Fit Center 6894 is at -5.961669 1.023569 -1.688580 ESP Fit Center 6895 is at -5.877013 0.611629 -1.688580 ESP Fit Center 6896 is at -4.813125 2.826037 -2.031270 ESP Fit Center 6897 is at -5.155532 2.571125 -2.031270 ESP Fit Center 6898 is at -5.429922 2.244119 -2.031270 ESP Fit Center 6899 is at -5.621503 1.862650 -2.031270 ESP Fit Center 6900 is at -5.719947 1.447281 -2.031270 ESP Fit Center 6901 is at -5.719947 1.020406 -2.031270 ESP Fit Center 6902 is at -5.621503 0.605037 -2.031270 ESP Fit Center 6903 is at -4.783511 2.494175 -2.327087 ESP Fit Center 6904 is at -5.090554 2.207417 -2.327087 ESP Fit Center 6905 is at -5.308845 1.848453 -2.327087 ESP Fit Center 6906 is at -5.422193 1.443906 -2.327087 ESP Fit Center 6907 is at -5.422193 1.023781 -2.327087 ESP Fit Center 6908 is at -5.308845 0.619234 -2.327087 ESP Fit Center 6909 is at -4.493872 2.273074 -2.567041 ESP Fit Center 6910 is at -4.813125 2.005189 -2.567041 ESP Fit Center 6911 is at -5.021503 1.644268 -2.567041 ESP Fit Center 6912 is at 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Fit Center 7022 is at -5.436079 3.155044 3.476941 ESP Fit Center 7023 is at -5.549428 2.750498 3.476941 ESP Fit Center 7024 is at -3.292911 4.228581 3.181125 ESP Fit Center 7025 is at -3.701853 4.351010 3.181125 ESP Fit Center 7026 is at -4.128006 4.375831 3.181125 ESP Fit Center 7027 is at -4.548396 4.301705 3.181125 ESP Fit Center 7028 is at -4.940360 4.132628 3.181125 ESP Fit Center 7029 is at -5.282766 3.877716 3.181125 ESP Fit Center 7030 is at -5.557156 3.550710 3.181125 ESP Fit Center 7031 is at -5.748738 3.169241 3.181125 ESP Fit Center 7032 is at -5.847182 2.753872 3.181125 ESP Fit Center 7033 is at -5.847182 2.326997 3.181125 ESP Fit Center 7034 is at -3.299246 4.489516 2.838434 ESP Fit Center 7035 is at -3.706370 4.594927 2.838434 ESP Fit Center 7036 is at -4.126379 4.616228 2.838434 ESP Fit Center 7037 is at -4.542078 4.552545 2.838434 ESP Fit Center 7038 is at -4.936449 4.406486 2.838434 ESP Fit Center 7039 is at -5.293345 4.184031 2.838434 ESP Fit Center 7040 is at 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ESP Fit Center 7059 is at -3.703841 4.882583 2.055190 ESP Fit Center 7060 is at -4.127146 4.901593 2.055190 ESP Fit Center 7061 is at -4.547043 4.844714 2.055190 ESP Fit Center 7062 is at -4.950036 4.713774 2.055190 ESP Fit Center 7063 is at -5.323173 4.512981 2.055190 ESP Fit Center 7064 is at -5.654460 4.248788 2.055190 ESP Fit Center 7065 is at -5.933249 3.929688 2.055190 ESP Fit Center 7066 is at -6.150581 3.565936 2.055190 ESP Fit Center 7067 is at -6.299470 3.169223 2.055190 ESP Fit Center 7068 is at -6.375130 2.752301 2.055190 ESP Fit Center 7069 is at -6.375130 2.328569 2.055190 ESP Fit Center 7070 is at -3.200258 4.795697 1.638434 ESP Fit Center 7071 is at -3.604351 4.903973 1.638434 ESP Fit Center 7072 is at -4.021107 4.940435 1.638434 ESP Fit Center 7073 is at -4.437862 4.903973 1.638434 ESP Fit Center 7074 is at -4.841955 4.795697 1.638434 ESP Fit Center 7075 is at -5.221107 4.618896 1.638434 ESP Fit Center 7076 is at -5.563797 4.378941 1.638434 ESP Fit Center 7077 is at 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ESP Fit Center 7096 is at -5.148738 4.493549 0.817586 ESP Fit Center 7097 is at -5.497989 4.244848 0.817586 ESP Fit Center 7098 is at -5.793862 3.934545 0.817586 ESP Fit Center 7099 is at -6.025664 3.573856 0.817586 ESP Fit Center 7100 is at -6.185015 3.175815 0.817586 ESP Fit Center 7101 is at -6.266157 2.754811 0.817586 ESP Fit Center 7102 is at -6.266157 2.326058 0.817586 ESP Fit Center 7103 is at -4.936449 4.406486 0.438434 ESP Fit Center 7104 is at -5.293345 4.184031 0.438434 ESP Fit Center 7105 is at -5.598156 3.894287 0.438434 ESP Fit Center 7106 is at -5.838402 3.549116 0.438434 ESP Fit Center 7107 is at -6.004248 3.162649 0.438434 ESP Fit Center 7108 is at -6.088904 2.750709 0.438434 ESP Fit Center 7109 is at -6.088904 2.330160 0.438434 ESP Fit Center 7110 is at -5.282766 3.877716 0.095744 ESP Fit Center 7111 is at -5.557156 3.550710 0.095744 ESP Fit Center 7112 is at -5.748738 3.169241 0.095744 ESP Fit Center 7113 is at -5.847182 2.753872 0.095744 ESP Fit Center 7114 is at 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7168 is at -2.100811 -5.091821 -1.478737 ESP Fit Center 7169 is at -1.676423 -5.030803 -1.478737 ESP Fit Center 7170 is at -4.025416 -3.847794 -1.857889 ESP Fit Center 7171 is at -3.785170 -4.192965 -1.857889 ESP Fit Center 7172 is at -3.480359 -4.482709 -1.857889 ESP Fit Center 7173 is at -3.123463 -4.705165 -1.857889 ESP Fit Center 7174 is at -2.729092 -4.851223 -1.857889 ESP Fit Center 7175 is at -2.313393 -4.914906 -1.857889 ESP Fit Center 7176 is at -1.893384 -4.893606 -1.857889 ESP Fit Center 7177 is at -1.486260 -4.788194 -1.857889 ESP Fit Center 7178 is at -3.935752 -3.467919 -2.200579 ESP Fit Center 7179 is at -3.744171 -3.849389 -2.200579 ESP Fit Center 7180 is at -3.469781 -4.176394 -2.200579 ESP Fit Center 7181 is at -3.127374 -4.431306 -2.200579 ESP Fit Center 7182 is at -2.735410 -4.600383 -2.200579 ESP Fit Center 7183 is at -2.315020 -4.674509 -2.200579 ESP Fit Center 7184 is at -1.888868 -4.649688 -2.200579 ESP Fit Center 7185 is at -1.479926 -4.527259 -2.200579 ESP Fit Center 7186 is at -3.736442 -3.049176 -2.496395 ESP Fit Center 7187 is at -3.623094 -3.453722 -2.496395 ESP Fit Center 7188 is at -3.404803 -3.812686 -2.496395 ESP Fit Center 7189 is at -3.097760 -4.099444 -2.496395 ESP Fit Center 7190 is at -2.724736 -4.292730 -2.496395 ESP Fit Center 7191 is at -2.313398 -4.378207 -2.496395 ESP Fit Center 7192 is at -1.894251 -4.349536 -2.496395 ESP Fit Center 7193 is at -1.498383 -4.208845 -2.496395 ESP Fit Center 7194 is at -3.335752 -3.249537 -2.736350 ESP Fit Center 7195 is at -3.127374 -3.610458 -2.736350 ESP Fit Center 7196 is at -2.808121 -3.878343 -2.736350 ESP Fit Center 7197 is at -2.416499 -4.020882 -2.736350 ESP Fit Center 7198 is at -1.999743 -4.020882 -2.736350 ESP Fit Center 7199 is at -2.618545 -3.549988 -2.913151 ESP Fit Center 7200 is at -2.208121 -3.659961 -2.913151 ESP Fit Center 7201 is at 0.273244 1.833122 2.547957 ESP Fit Center 7202 is at -0.027207 2.133573 2.547957 ESP Fit Center 7203 is at 0.690000 1.833122 2.371156 ESP Fit Center 7204 is at 0.481622 2.194043 2.371156 ESP Fit Center 7205 is at 0.162369 2.461928 2.371156 ESP Fit Center 7206 is at 1.047852 1.838911 2.131201 ESP Fit Center 7207 is at 0.880473 2.224255 2.131201 ESP Fit Center 7208 is at 0.615337 2.550151 2.131201 ESP Fit Center 7209 is at 0.272107 2.792430 2.131201 ESP Fit Center 7210 is at -0.123762 2.933121 2.131201 ESP Fit Center 7211 is at 0.970747 2.604467 1.835385 ESP Fit Center 7212 is at 0.660249 2.897407 1.835385 ESP Fit Center 7213 is at 0.290564 3.110844 1.835385 ESP Fit Center 7214 is at -0.118378 3.233273 1.835385 ESP Fit Center 7215 is at 0.994360 2.929151 1.492695 ESP Fit Center 7216 is at 0.661800 3.186572 1.492695 ESP Fit Center 7217 is at 0.284229 3.371779 1.492695 ESP Fit Center 7218 is at -0.122894 3.477191 1.492695 ESP Fit Center 7219 is at -0.542903 3.498491 1.492695 ESP Fit Center 7220 is at 0.870549 3.259780 1.113543 ESP Fit Center 7221 is at 0.499239 3.474156 1.113543 ESP Fit Center 7222 is at 0.094067 3.614388 1.113543 ESP Fit Center 7223 is at 1.036011 3.270587 0.709450 ESP Fit Center 7224 is at 0.682376 3.504019 0.709450 ESP Fit Center 7225 is at 0.292742 3.670557 0.709450 ESP Fit Center 7226 is at 0.762369 3.501159 0.292695 ESP Fit Center 7227 is at 0.383217 3.677960 0.292695 ESP Fit Center 7228 is at 0.682376 3.504019 -0.124061 ESP Fit Center 7229 is at 0.292742 3.670557 -0.124061 ESP Fit Center 7230 is at 0.499239 3.474156 -0.528154 ESP Fit Center 7231 is at 0.977572 0.675078 2.877820 ESP Fit Center 7232 is at 0.659595 0.408264 2.877820 ESP Fit Center 7233 is at 1.892311 1.166151 2.689445 ESP Fit Center 7234 is at 1.468801 1.195120 2.689445 ESP Fit Center 7235 is at 1.053180 1.108753 2.689445 ESP Fit Center 7236 is at 0.676272 0.913455 2.689445 ESP Fit Center 7237 is at 2.081676 1.464256 2.453320 ESP Fit Center 7238 is at 1.677673 1.530489 2.453320 ESP Fit Center 7239 is at 1.268878 1.508325 2.453320 ESP Fit Center 7240 is at 0.874405 1.398800 2.453320 ESP Fit Center 7241 is at 1.263147 1.810193 2.173846 ESP Fit Center 7242 is at 2.846953 -2.145963 -1.921473 ESP Fit Center 7243 is at 3.161966 -1.873002 -1.921473 ESP Fit Center 7244 is at 2.461995 -2.032720 -2.200947 ESP Fit Center 7245 is at 2.800847 -1.802972 -2.200947 ESP Fit Center 7246 is at 1.892311 -1.886147 -2.437072 ESP Fit Center 7247 is at 2.292301 -1.743991 -2.437072 ESP Fit Center 7248 is at 1.782719 -1.537044 -2.625447 ESP Fit Center 7249 is at 2.172775 -1.395075 -2.625447 ESP Fit Center 7250 is at 1.575174 -1.169389 -2.762565 ESP Fit Center 7251 is at -2.467353 1.872020 4.527784 ESP Fit Center 7252 is at -2.050598 1.872020 4.491322 ESP Fit Center 7253 is at -2.258976 2.232941 4.491322 ESP Fit Center 7254 is at -2.675731 2.232941 4.491322 ESP Fit Center 7255 is at -2.675731 1.511099 4.491322 ESP Fit Center 7256 is at -2.258976 1.511099 4.491322 ESP Fit Center 7257 is at -1.646505 1.872020 4.383046 ESP Fit Center 7258 is at -1.756478 2.282444 4.383046 ESP Fit Center 7259 is at -2.056929 2.582896 4.383046 ESP Fit Center 7260 is at -2.467353 2.692868 4.383046 ESP Fit Center 7261 is at -2.877778 2.582896 4.383046 ESP Fit Center 7262 is at -2.467353 1.051172 4.383046 ESP Fit Center 7263 is at -2.056929 1.161145 4.383046 ESP Fit Center 7264 is at -1.756478 1.461596 4.383046 ESP Fit Center 7265 is at -1.267353 1.872020 4.206245 ESP Fit Center 7266 is at -1.339722 2.282444 4.206245 ESP Fit Center 7267 is at -1.548100 2.643365 4.206245 ESP Fit Center 7268 is at -1.867353 2.911251 4.206245 ESP Fit Center 7269 is at -2.258976 3.053789 4.206245 ESP Fit Center 7270 is at -2.675731 3.053789 4.206245 ESP Fit Center 7271 is at -2.258976 0.690251 4.206245 ESP Fit Center 7272 is at -1.867353 0.832790 4.206245 ESP Fit Center 7273 is at -1.548100 1.100675 4.206245 ESP Fit Center 7274 is at -1.339722 1.461596 4.206245 ESP Fit Center 7275 is at -0.924663 1.872020 3.966290 ESP Fit Center 7276 is at -0.981870 2.288233 3.966290 ESP Fit Center 7277 is at -1.149249 2.673577 3.966290 ESP Fit Center 7278 is at -1.414385 2.999474 3.966290 ESP Fit Center 7279 is at -1.757615 3.241752 3.966290 ESP Fit Center 7280 is at -2.153484 3.382444 3.966290 ESP Fit Center 7281 is at -2.572630 3.411114 3.966290 ESP Fit Center 7282 is at -2.153484 0.361597 3.966290 ESP Fit Center 7283 is at -1.757615 0.502288 3.966290 ESP Fit Center 7284 is at -1.414385 0.744567 3.966290 ESP Fit Center 7285 is at -1.149249 1.070463 3.966290 ESP Fit Center 7286 is at -0.981870 1.455807 3.966290 ESP Fit Center 7287 is at -0.628847 1.872020 3.670474 ESP Fit Center 7288 is at -0.678404 2.296009 3.670474 ESP Fit Center 7289 is at -0.824404 2.697140 3.670474 ESP Fit Center 7290 is at -1.058976 3.053789 3.670474 ESP Fit Center 7291 is at -1.369473 3.346729 3.670474 ESP Fit Center 7292 is at -1.739158 3.560167 3.670474 ESP Fit Center 7293 is at -2.148100 3.682596 3.670474 ESP Fit Center 7294 is at -2.574253 3.707416 3.670474 ESP Fit Center 7295 is at -1.739158 0.183874 3.670474 ESP Fit Center 7296 is at -1.369473 0.397311 3.670474 ESP Fit Center 7297 is at -1.058976 0.690251 3.670474 ESP Fit Center 7298 is at -0.824404 1.046900 3.670474 ESP Fit Center 7299 is at -0.678404 1.448031 3.670474 ESP Fit Center 7300 is at -0.388892 1.872020 3.327784 ESP Fit Center 7301 is at -0.431439 2.290411 3.327784 ESP Fit Center 7302 is at -0.557335 2.691673 3.327784 ESP Fit Center 7303 is at -0.761429 3.059379 3.327784 ESP Fit Center 7304 is at -1.035362 3.378474 3.327784 ESP Fit Center 7305 is at -1.367922 3.635894 3.327784 ESP Fit Center 7306 is at -1.745493 3.821101 3.327784 ESP Fit Center 7307 is at -2.152617 3.926513 3.327784 ESP Fit Center 7308 is at -1.367922 0.108146 3.327784 ESP Fit Center 7309 is at -1.035362 0.365567 3.327784 ESP Fit Center 7310 is at -0.761429 0.684661 3.327784 ESP Fit Center 7311 is at -0.557335 1.052367 3.327784 ESP Fit Center 7312 is at -0.431439 1.453629 3.327784 ESP Fit Center 7313 is at -0.212091 1.872020 2.948632 ESP Fit Center 7314 is at -0.252847 2.298831 2.948632 ESP Fit Center 7315 is at -0.373640 2.710216 2.948632 ESP Fit Center 7316 is at -0.570106 3.091307 2.948632 ESP Fit Center 7317 is at -0.835143 3.428329 2.948632 ESP Fit Center 7318 is at -1.159173 3.709103 2.948632 ESP Fit Center 7319 is at -1.530484 3.923479 2.948632 ESP Fit Center 7320 is at -1.935655 4.063710 2.948632 ESP Fit Center 7321 is at -0.252847 1.445209 2.948632 ESP Fit Center 7322 is at -0.141798 2.294046 2.544539 ESP Fit Center 7323 is at -0.254526 2.702508 2.544539 ESP Fit Center 7324 is at -0.438376 3.084277 2.544539 ESP Fit Center 7325 is at -0.687440 3.427084 2.544539 ESP Fit Center 7326 is at -0.993711 3.719909 2.544539 ESP Fit Center 7327 is at -1.347346 3.953342 2.544539 ESP Fit Center 7328 is at -1.736980 4.119879 2.544539 ESP Fit Center 7329 is at -0.388892 3.072020 2.127784 ESP Fit Center 7330 is at -0.628847 3.414710 2.127784 ESP Fit Center 7331 is at -0.924663 3.710527 2.127784 ESP Fit Center 7332 is at -1.267353 3.950481 2.127784 ESP Fit Center 7333 is at -1.646505 4.127282 2.127784 ESP Fit Center 7334 is at -0.687440 3.427084 1.711028 ESP Fit Center 7335 is at -0.993711 3.719909 1.711028 ESP Fit Center 7336 is at -2.160751 4.685111 1.419074 ESP Fit Center 7337 is at -2.556619 4.825803 1.419074 ESP Fit Center 7338 is at -2.975766 4.854473 1.419074 ESP Fit Center 7339 is at -1.772609 4.790088 1.123257 ESP Fit Center 7340 is at -2.142294 5.003526 1.123257 ESP Fit Center 7341 is at -2.551236 5.125955 1.123257 ESP Fit Center 7342 is at -2.977389 5.150775 1.123257 ESP Fit Center 7343 is at -3.397779 5.076649 1.123257 ESP Fit Center 7344 is at -3.789742 4.907573 1.123257 ESP Fit Center 7345 is at -1.771058 5.079253 0.780567 ESP Fit Center 7346 is at -2.148629 5.264461 0.780567 ESP Fit Center 7347 is at -2.555752 5.369872 0.780567 ESP Fit Center 7348 is at -2.975761 5.391173 0.780567 ESP Fit Center 7349 is at -3.391461 5.327490 0.780567 ESP Fit Center 7350 is at -3.785831 5.181431 0.780567 ESP Fit Center 7351 is at -4.142727 4.958976 0.780567 ESP Fit Center 7352 is at -1.562309 5.152462 0.401415 ESP Fit Center 7353 is at -1.933619 5.366838 0.401415 ESP Fit Center 7354 is at -2.338791 5.507069 0.401415 ESP Fit Center 7355 is at -2.763179 5.568087 0.401415 ESP Fit Center 7356 is at -3.191446 5.547686 0.401415 ESP Fit Center 7357 is at -3.608113 5.446604 0.401415 ESP Fit Center 7358 is at -3.998120 5.268494 0.401415 ESP Fit Center 7359 is at -4.347372 5.019793 0.401415 ESP Fit Center 7360 is at -4.643245 4.709490 0.401415 ESP Fit Center 7361 is at -1.396847 5.163268 -0.002677 ESP Fit Center 7362 is at -1.750482 5.396701 -0.002677 ESP Fit Center 7363 is at -2.140115 5.563238 -0.002677 ESP Fit Center 7364 is at -2.553224 5.657527 -0.002677 ESP Fit Center 7365 is at -2.976529 5.676538 -0.002677 ESP Fit Center 7366 is at -3.396426 5.619659 -0.002677 ESP Fit Center 7367 is at -3.799419 5.488719 -0.002677 ESP Fit Center 7368 is at -4.172555 5.287925 -0.002677 ESP Fit Center 7369 is at -4.503842 5.023733 -0.002677 ESP Fit Center 7370 is at -4.782632 4.704632 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ESP Fit Center 7389 is at -2.976529 5.676538 -0.836189 ESP Fit Center 7390 is at -3.396426 5.619659 -0.836189 ESP Fit Center 7391 is at -3.799419 5.488719 -0.836189 ESP Fit Center 7392 is at -4.172555 5.287925 -0.836189 ESP Fit Center 7393 is at -4.503842 5.023733 -0.836189 ESP Fit Center 7394 is at -4.782632 4.704632 -0.836189 ESP Fit Center 7395 is at -4.999964 4.340880 -0.836189 ESP Fit Center 7396 is at -5.148853 3.944168 -0.836189 ESP Fit Center 7397 is at -5.224513 3.527245 -0.836189 ESP Fit Center 7398 is at -1.562309 5.152462 -1.240281 ESP Fit Center 7399 is at -1.933619 5.366838 -1.240281 ESP Fit Center 7400 is at -2.338791 5.507069 -1.240281 ESP Fit Center 7401 is at -2.763179 5.568087 -1.240281 ESP Fit Center 7402 is at -3.191446 5.547686 -1.240281 ESP Fit Center 7403 is at -3.608113 5.446604 -1.240281 ESP Fit Center 7404 is at -3.998120 5.268494 -1.240281 ESP Fit Center 7405 is at -4.347372 5.019793 -1.240281 ESP Fit Center 7406 is at -4.643245 4.709490 -1.240281 ESP Fit Center 7407 is at -4.875046 4.348800 -1.240281 ESP Fit Center 7408 is at -5.034397 3.950760 -1.240281 ESP Fit Center 7409 is at -5.115539 3.529756 -1.240281 ESP Fit Center 7410 is at -1.771058 5.079253 -1.619433 ESP Fit Center 7411 is at -2.148629 5.264461 -1.619433 ESP Fit Center 7412 is at -2.555752 5.369872 -1.619433 ESP Fit Center 7413 is at -2.975761 5.391173 -1.619433 ESP Fit Center 7414 is at -3.391461 5.327490 -1.619433 ESP Fit Center 7415 is at -3.785831 5.181431 -1.619433 ESP Fit Center 7416 is at -4.142727 4.958976 -1.619433 ESP Fit Center 7417 is at -4.447538 4.669232 -1.619433 ESP Fit Center 7418 is at -4.687784 4.324060 -1.619433 ESP Fit Center 7419 is at -4.853630 3.937594 -1.619433 ESP Fit Center 7420 is at -4.938286 3.525654 -1.619433 ESP Fit Center 7421 is at -4.938286 3.105105 -1.619433 ESP Fit Center 7422 is at -2.142294 5.003526 -1.962123 ESP Fit Center 7423 is at -2.551236 5.125955 -1.962123 ESP Fit Center 7424 is at -2.977389 5.150775 -1.962123 ESP Fit Center 7425 is at -3.397779 5.076649 -1.962123 ESP Fit Center 7426 is at -3.789742 4.907573 -1.962123 ESP Fit Center 7427 is at -4.132149 4.652661 -1.962123 ESP Fit Center 7428 is at -4.406539 4.325655 -1.962123 ESP Fit Center 7429 is at -4.598120 3.944186 -1.962123 ESP Fit Center 7430 is at -4.696564 3.528817 -1.962123 ESP Fit Center 7431 is at -4.696564 3.101942 -1.962123 ESP Fit Center 7432 is at -2.556619 4.825803 -2.257940 ESP Fit Center 7433 is at -2.975766 4.854473 -2.257940 ESP Fit Center 7434 is at -3.387105 4.768996 -2.257940 ESP Fit Center 7435 is at -3.760128 4.575711 -2.257940 ESP Fit Center 7436 is at -4.067171 4.288953 -2.257940 ESP Fit Center 7437 is at -4.285462 3.929989 -2.257940 ESP Fit Center 7438 is at -4.398811 3.525442 -2.257940 ESP Fit Center 7439 is at -2.662111 4.497149 -2.497894 ESP Fit Center 7440 is at -3.078867 4.497149 -2.497894 ESP Fit Center 7441 is at -3.470489 4.354610 -2.497894 ESP Fit Center 7442 is at -3.789742 4.086724 -2.497894 ESP Fit Center 7443 is at -3.998120 3.725803 -2.497894 ESP Fit Center 7444 is at -3.280913 4.026255 -2.674695 ESP Fit Center 7445 is at -3.581365 3.725803 -2.674695 ESP Fit Center 7446 is at 2.174207 1.541219 2.397749 ESP Fit Center 7447 is at 1.966662 1.908875 2.260631 ESP Fit Center 7448 is at 1.576606 1.766906 2.260631 ESP Fit Center 7449 is at 2.067834 2.286947 2.072255 ESP Fit Center 7450 is at 1.652213 2.200580 2.072255 ESP Fit Center 7451 is at 1.275306 2.005283 2.072255 ESP Fit Center 7452 is at 1.867911 2.600152 1.836131 ESP Fit Center 7453 is at 1.473438 2.490627 1.836131 ESP Fit Center 7454 is at 1.862181 2.902020 1.556657 ESP Fit Center 7455 is at 1.457108 2.803751 1.556657 ESP Fit Center 7456 is at 1.862898 3.162888 1.239038 ESP Fit Center 7457 is at 1.456525 3.075307 1.239038 ESP Fit Center 7458 is at 2.174207 3.395485 0.889192 ESP Fit Center 7459 is at 1.757520 3.362691 0.889192 ESP Fit Center 7460 is at 1.351092 3.265116 0.889192 ESP Fit Center 7461 is at 1.660759 3.511590 0.513636 ESP Fit Center 7462 is at 1.261494 3.407209 0.513636 ESP Fit Center 7463 is at 1.463622 3.581832 0.119365 ESP Fit Center 7464 is at 1.073893 3.455202 0.119365 ESP Fit Center 7465 is at 3.088045 -1.542343 -2.221044 ESP Fit Center 7466 is at 3.459237 -1.355192 -2.221044 ESP Fit Center 7467 is at 2.691111 -1.398875 -2.538662 ESP Fit Center 7468 is at 3.085008 -1.262546 -2.538662 ESP Fit Center 7469 is at 3.445987 -1.054135 -2.538662 ESP Fit Center 7470 is at 1.473438 -1.026969 -2.818137 ESP Fit Center 7471 is at 1.867911 -1.136494 -2.818137 ESP Fit Center 7472 is at 2.276706 -1.158658 -2.818137 ESP Fit Center 7473 is at 2.680709 -1.092425 -2.818137 ESP Fit Center 7474 is at 3.061028 -0.940892 -2.818137 ESP Fit Center 7475 is at 3.399880 -0.711145 -2.818137 ESP Fit Center 7476 is at 0.744502 0.110821 -3.054261 ESP Fit Center 7477 is at 0.965066 -0.251880 -3.054261 ESP Fit Center 7478 is at 1.275306 -0.541624 -3.054261 ESP Fit Center 7479 is at 1.652213 -0.736922 -3.054261 ESP Fit Center 7480 is at 2.067834 -0.823289 -3.054261 ESP Fit Center 7481 is at 2.491345 -0.794320 -3.054261 ESP Fit Center 7482 is at 2.891334 -0.652164 -3.054261 ESP Fit Center 7483 is at 3.238138 -0.407363 -3.054261 ESP Fit Center 7484 is at 1.051083 0.323046 -3.242637 ESP Fit Center 7485 is at 1.258628 -0.036433 -3.242637 ESP Fit Center 7486 is at 1.576606 -0.303247 -3.242637 ESP Fit Center 7487 is at 1.966662 -0.445216 -3.242637 ESP Fit Center 7488 is at 2.381752 -0.445216 -3.242637 ESP Fit Center 7489 is at 2.771809 -0.303247 -3.242637 ESP Fit Center 7490 is at 3.089786 -0.036433 -3.242637 ESP Fit Center 7491 is at 1.473255 0.327134 -3.379755 ESP Fit Center 7492 is at 1.769512 0.030877 -3.379755 ESP Fit Center 7493 is at 2.174207 -0.077561 -3.379755 ESP Fit Center 7494 is at 2.578902 0.030877 -3.379755 ESP Fit Center 7495 is at 2.875160 0.327134 -3.379755 ESP Fit Center 7496 is at 2.582707 0.731829 -3.463061 ESP Fit Center 7497 is at 2.378457 1.085600 -3.463061 ESP Fit Center 7498 is at 1.765707 0.731829 -3.463061 ESP Fit Center 7499 is at 1.969957 0.378058 -3.463061 ESP Fit Center 7500 is at 2.378457 0.378058 -3.463061 ESP Fit Center 7501 is at 2.174207 0.731829 -3.491003 ESP Fit Center 7502 is at 2.932209 2.036467 2.426508 ESP Fit Center 7503 is at 2.614232 1.769652 2.426508 ESP Fit Center 7504 is at 3.846948 2.527539 2.238132 ESP Fit Center 7505 is at 3.423438 2.556508 2.238132 ESP Fit Center 7506 is at 3.007817 2.470141 2.238132 ESP Fit Center 7507 is at 2.630909 2.274844 2.238132 ESP Fit Center 7508 is at 2.320669 1.985100 2.238132 ESP Fit Center 7509 is at 4.036312 2.825645 2.002008 ESP Fit Center 7510 is at 3.632310 2.891877 2.002008 ESP Fit Center 7511 is at 3.223515 2.869713 2.002008 ESP Fit Center 7512 is at 2.829042 2.760188 2.002008 ESP Fit Center 7513 is at 2.467336 2.568424 2.002008 ESP Fit Center 7514 is at 3.217784 3.171582 1.722533 ESP Fit Center 7515 is at 2.812712 3.073312 1.722533 ESP Fit Center 7516 is at 2.433557 2.900158 1.722533 ESP Fit Center 7517 is at 2.812129 3.344868 1.404915 ESP Fit Center 7518 is at 2.426402 3.189871 1.404915 ESP Fit Center 7519 is at 2.320536 3.374725 1.055069 ESP Fit Center 7520 is at 3.633830 -1.447311 -2.055167 ESP Fit Center 7521 is at 3.634134 -1.188634 -2.372786 ESP Fit Center 7522 is at 4.046714 -1.129314 -2.372786 ESP Fit Center 7523 is at 4.440611 -0.992985 -2.372786 ESP Fit Center 7524 is at 4.801590 -0.784574 -2.372786 ESP Fit Center 7525 is at 5.116603 -0.511613 -2.372786 ESP Fit Center 7526 is at 3.632310 -0.889097 -2.652260 ESP Fit Center 7527 is at 4.036312 -0.822864 -2.652260 ESP Fit Center 7528 is at 4.416632 -0.671331 -2.652260 ESP Fit Center 7529 is at 4.755484 -0.441584 -2.652260 ESP Fit Center 7530 is at 3.846948 -0.524759 -2.888384 ESP Fit Center 7531 is at 4.246938 -0.382603 -2.888384 ESP Fit Center 7532 is at 3.737356 -0.175655 -3.076760 ESP Fit Center 7533 is at 4.992176 0.551768 3.352563 ESP Fit Center 7534 is at 4.695919 0.848026 3.352563 ESP Fit Center 7535 is at 4.291223 0.956463 3.352563 ESP Fit Center 7536 is at 5.486427 0.147073 3.215445 ESP Fit Center 7537 is at 5.414347 0.555857 3.215445 ESP Fit Center 7538 is at 5.206802 0.915335 3.215445 ESP Fit Center 7539 is at 4.888825 1.182149 3.215445 ESP Fit Center 7540 is at 4.498768 1.324119 3.215445 ESP Fit Center 7541 is at 4.083679 1.324119 3.215445 ESP Fit Center 7542 is at 3.693622 1.182149 3.215445 ESP Fit Center 7543 is at 5.849975 0.147073 3.027069 ESP Fit Center 7544 is at 5.792173 0.567619 3.027069 ESP Fit Center 7545 is at 5.623051 0.956976 3.027069 ESP Fit Center 7546 is at 5.355154 1.286265 3.027069 ESP Fit Center 7547 is at 5.008351 1.531066 3.027069 ESP Fit Center 7548 is at 4.608361 1.673222 3.027069 ESP Fit Center 7549 is at 4.184850 1.702191 3.027069 ESP Fit Center 7550 is at 3.769229 1.615824 3.027069 ESP Fit Center 7551 is at 3.392322 1.420526 3.027069 ESP Fit Center 7552 is at 5.798438 1.292828 2.790945 ESP Fit Center 7553 is at 5.516896 1.590047 2.790945 ESP Fit Center 7554 is at 5.178044 1.819794 2.790945 ESP Fit Center 7555 is at 4.797725 1.971327 2.790945 ESP Fit Center 7556 is at 4.393723 2.037560 2.790945 ESP Fit Center 7557 is at 3.984927 2.015396 2.790945 ESP Fit Center 7558 is at 3.590454 1.905871 2.790945 ESP Fit Center 7559 is at 3.228748 1.714107 2.790945 ESP Fit Center 7560 is at 2.916722 1.449070 2.790945 ESP Fit Center 7561 is at 6.140224 -0.259923 2.790945 ESP Fit Center 7562 is at 5.563003 1.933037 2.511470 ESP Fit Center 7563 is at 5.202024 2.141448 2.511470 ESP Fit Center 7564 is at 4.808127 2.277778 2.511470 ESP Fit Center 7565 is at 4.395547 2.337098 2.511470 ESP Fit Center 7566 is at 3.979197 2.317264 2.511470 ESP Fit Center 7567 is at 3.574124 2.218995 2.511470 ESP Fit Center 7568 is at 3.194969 2.045841 2.511470 ESP Fit Center 7569 is at 2.855436 1.804060 2.511470 ESP Fit Center 7570 is at 2.567796 1.502392 2.511470 ESP Fit Center 7571 is at 5.576253 2.234094 2.193852 ESP Fit Center 7572 is at 5.205061 2.421245 2.193852 ESP Fit Center 7573 is at 4.807579 2.542973 2.193852 ESP Fit Center 7574 is at 4.395243 2.595774 2.193852 ESP Fit Center 7575 is at 3.979914 2.578131 2.193852 ESP Fit Center 7576 is at 5.500498 2.520408 1.844006 ESP Fit Center 7577 is at 5.114338 2.680360 1.844006 ESP Fit Center 7578 is at 6.583999 -1.776794 0.668538 ESP Fit Center 7579 is at 6.583999 -1.776794 0.259084 ESP Fit Center 7580 is at 6.256629 -2.035731 -0.146557 ESP Fit Center 7581 is at 6.541289 -1.740956 -0.146557 ESP Fit Center 7582 is at 6.099440 -2.025725 -0.540828 ESP Fit Center 7583 is at 6.396533 -1.739292 -0.540828 ESP Fit Center 7584 is at 6.648754 -1.412654 -0.540828 ESP Fit Center 7585 is at 5.856881 -2.007870 -0.916384 ESP Fit Center 7586 is at 6.174712 -1.736416 -0.916384 ESP Fit Center 7587 is at 6.446166 -1.418584 -0.916384 ESP Fit Center 7588 is at 6.664558 -1.062201 -0.916384 ESP Fit Center 7589 is at 5.205061 -2.127099 -1.266230 ESP Fit Center 7590 is at 5.576253 -1.939948 -1.266230 ESP Fit Center 7591 is at 5.910478 -1.692757 -1.266230 ESP Fit Center 7592 is at 6.198119 -1.392637 -1.266230 ESP Fit Center 7593 is at 6.430902 -1.048223 -1.266230 ESP Fit Center 7594 is at 6.602131 -0.669422 -1.266230 ESP Fit Center 7595 is at 6.483731 0.147073 -1.583848 ESP Fit Center 7596 is at 4.808127 -1.983631 -1.583848 ESP Fit Center 7597 is at 5.202024 -1.847302 -1.583848 ESP Fit Center 7598 is at 5.563003 -1.638891 -1.583848 ESP Fit Center 7599 is at 5.878016 -1.365931 -1.583848 ESP Fit Center 7600 is at 6.135678 -1.038286 -1.583848 ESP Fit Center 7601 is at 6.326677 -0.667800 -1.583848 ESP Fit Center 7602 is at 6.444110 -0.267862 -1.583848 ESP Fit Center 7603 is at 3.590454 -1.611725 -1.863323 ESP Fit Center 7604 is at 3.984927 -1.721250 -1.863323 ESP Fit Center 7605 is at 4.393723 -1.743414 -1.863323 ESP Fit Center 7606 is at 4.797725 -1.677181 -1.863323 ESP Fit Center 7607 is at 5.178044 -1.525648 -1.863323 ESP Fit Center 7608 is at 5.516896 -1.295901 -1.863323 ESP Fit Center 7609 is at 5.798438 -0.998681 -1.863323 ESP Fit Center 7610 is at 6.009503 -0.647888 -1.863323 ESP Fit Center 7611 is at 6.140224 -0.259923 -1.863323 ESP Fit Center 7612 is at 4.184850 -1.408045 -2.099447 ESP Fit Center 7613 is at 4.608361 -1.379076 -2.099447 ESP Fit Center 7614 is at 5.008351 -1.236920 -2.099447 ESP Fit Center 7615 is at 5.355154 -0.992119 -2.099447 ESP Fit Center 7616 is at 5.623051 -0.662829 -2.099447 ESP Fit Center 7617 is at 5.792173 -0.273473 -2.099447 ESP Fit Center 7618 is at 4.888825 -0.888003 -2.287823 ESP Fit Center 7619 is at 5.206802 -0.621189 -2.287823 ESP Fit Center 7620 is at 3.698066 -0.949180 4.064552 ESP Fit Center 7621 is at 4.106566 -0.949180 4.036610 ESP Fit Center 7622 is at 3.902316 -0.595409 4.036610 ESP Fit Center 7623 is at 3.493816 -0.595409 4.036610 ESP Fit Center 7624 is at 3.289566 -0.949180 4.036610 ESP Fit Center 7625 is at 3.493816 -1.302951 4.036610 ESP Fit Center 7626 is at 3.902316 -1.302951 4.036610 ESP Fit Center 7627 is at 4.399019 -0.544485 3.953304 ESP Fit Center 7628 is at 4.102761 -0.248227 3.953304 ESP Fit Center 7629 is at 3.698066 -0.139790 3.953304 ESP Fit Center 7630 is at 3.293371 -0.248227 3.953304 ESP Fit Center 7631 is at 2.997114 -0.544485 3.953304 ESP Fit Center 7632 is at 2.888676 -0.949180 3.953304 ESP Fit Center 7633 is at 2.997114 -1.353875 3.953304 ESP Fit Center 7634 is at 3.293371 -1.650133 3.953304 ESP Fit Center 7635 is at 4.821190 -0.540396 3.816186 ESP Fit Center 7636 is at 4.613645 -0.180918 3.816186 ESP Fit Center 7637 is at 4.295668 0.085896 3.816186 ESP Fit Center 7638 is at 3.905611 0.227865 3.816186 ESP Fit Center 7639 is at 3.490521 0.227865 3.816186 ESP Fit Center 7640 is at 3.100465 0.085896 3.816186 ESP Fit Center 7641 is at 2.782487 -0.180918 3.816186 ESP Fit Center 7642 is at 3.100465 -1.984256 3.816186 ESP Fit Center 7643 is at 5.199015 -0.528634 3.627811 ESP Fit Center 7644 is at 5.029894 -0.139278 3.627811 ESP Fit Center 7645 is at 4.761997 0.190012 3.627811 ESP Fit Center 7646 is at 4.415194 0.434813 3.627811 ESP Fit Center 7647 is at 4.015204 0.576969 3.627811 ESP Fit Center 7648 is at 3.591693 0.605938 3.627811 ESP Fit Center 7649 is at 3.176072 0.519571 3.627811 ESP Fit Center 7650 is at 2.799165 0.324273 3.627811 ESP Fit Center 7651 is at 3.176072 -2.417931 3.627811 ESP Fit Center 7652 is at 5.416346 -0.154219 3.391686 ESP Fit Center 7653 is at 5.205281 0.196574 3.391686 ESP Fit Center 7654 is at 4.923739 0.493794 3.391686 ESP Fit Center 7655 is at 4.204568 0.875074 3.391686 ESP Fit Center 7656 is at 3.800566 0.941307 3.391686 ESP Fit Center 7657 is at 3.391770 0.919143 3.391686 ESP Fit Center 7658 is at 2.997297 0.809618 3.391686 ESP Fit Center 7659 is at 2.635591 0.617854 3.391686 ESP Fit Center 7660 is at 5.733520 -0.134307 3.112212 ESP Fit Center 7661 is at 2.980967 1.122742 3.112212 ESP Fit Center 7662 is at 2.601812 0.949588 3.112212 ESP Fit Center 7663 is at 2.594658 1.239301 2.794593 ESP Fit Center 7664 is at 3.802521 -3.940363 1.269280 ESP Fit Center 7665 is at 3.802521 -3.940363 0.859825 ESP Fit Center 7666 is at 4.217796 -3.896716 0.859825 ESP Fit Center 7667 is at 6.575129 -1.774164 0.859825 ESP Fit Center 7668 is at 3.800575 -3.884643 0.454184 ESP Fit Center 7669 is at 4.208115 -3.841809 0.454184 ESP Fit Center 7670 is at 4.605727 -3.742673 0.454184 ESP Fit Center 7671 is at 4.985673 -3.589165 0.454184 ESP Fit Center 7672 is at 6.188998 -2.505687 0.454184 ESP Fit Center 7673 is at 6.381380 -2.143868 0.454184 ESP Fit Center 7674 is at 4.007235 -3.759005 0.059914 ESP Fit Center 7675 is at 4.413054 -3.684046 0.059914 ESP Fit Center 7676 is at 4.803634 -3.550799 0.059914 ESP Fit Center 7677 is at 5.170651 -3.362102 0.059914 ESP Fit Center 7678 is at 5.506283 -3.121978 0.059914 ESP Fit Center 7679 is at 5.803375 -2.835545 0.059914 ESP Fit Center 7680 is at 6.055597 -2.508908 0.059914 ESP Fit Center 7681 is at 6.257572 -2.149027 0.059914 ESP Fit Center 7682 is at 3.698066 -3.612836 -0.315643 ESP Fit Center 7683 is at 4.114754 -3.580042 -0.315643 ESP Fit Center 7684 is at 4.521181 -3.482467 -0.315643 ESP Fit Center 7685 is at 4.907341 -3.322515 -0.315643 ESP Fit Center 7686 is at 5.263724 -3.104123 -0.315643 ESP Fit Center 7687 is at 5.581555 -2.832669 -0.315643 ESP Fit Center 7688 is at 5.853009 -2.514837 -0.315643 ESP Fit Center 7689 is at 6.071401 -2.158454 -0.315643 ESP Fit Center 7690 is at 3.802086 -3.397881 -0.665488 ESP Fit Center 7691 is at 4.214422 -3.345080 -0.665488 ESP Fit Center 7692 is at 4.611904 -3.223352 -0.665488 ESP Fit Center 7693 is at 4.983096 -3.036201 -0.665488 ESP Fit Center 7694 is at 5.317320 -2.789010 -0.665488 ESP Fit Center 7695 is at 5.604962 -2.488890 -0.665488 ESP Fit Center 7696 is at 3.802390 -3.139205 -0.983107 ESP Fit Center 7697 is at 4.214970 -3.079885 -0.983107 ESP Fit Center 7698 is at 4.608867 -2.943555 -0.983107 ESP Fit Center 7699 is at 4.969846 -2.735144 -0.983107 ESP Fit Center 7700 is at 5.284859 -2.462184 -0.983107 ESP Fit Center 7701 is at 3.800566 -2.839667 -1.262581 ESP Fit Center 7702 is at 4.204568 -2.773434 -1.262581 ESP Fit Center 7703 is at 4.584887 -2.621901 -1.262581 ESP Fit Center 7704 is at 4.923739 -2.392154 -1.262581 ESP Fit Center 7705 is at 4.015204 -2.475329 -1.498706 ESP Fit Center 7706 is at 4.415194 -2.333173 -1.498706 ESP Fit Center 7707 is at 4.761997 -2.088372 -1.498706 ESP Fit Center 7708 is at 3.905611 -2.126225 -1.687081 ESP Fit Center 7709 is at 4.295668 -1.984256 -1.687081 ESP Fit Center 7710 is at 3.698066 -1.758570 -1.824199 ESP Fit Center 7711 is at 2.349984 -1.212876 3.907027 ESP Fit Center 7712 is at 2.554234 -0.859105 3.879084 ESP Fit Center 7713 is at 2.145734 -0.859105 3.879084 ESP Fit Center 7714 is at 1.941484 -1.212876 3.879084 ESP Fit Center 7715 is at 2.145734 -1.566647 3.879084 ESP Fit Center 7716 is at 2.554234 -1.566647 3.879084 ESP Fit Center 7717 is at 2.349984 -0.403486 3.795778 ESP Fit Center 7718 is at 1.945288 -0.511923 3.795778 ESP Fit Center 7719 is at 1.649031 -0.808181 3.795778 ESP Fit Center 7720 is at 1.540593 -1.212876 3.795778 ESP Fit Center 7721 is at 1.649031 -1.617571 3.795778 ESP Fit Center 7722 is at 1.945288 -1.913829 3.795778 ESP Fit Center 7723 is at 2.349984 -2.022266 3.795778 ESP Fit Center 7724 is at 2.754679 -1.913829 3.795778 ESP Fit Center 7725 is at 2.142439 -0.035831 3.658660 ESP Fit Center 7726 is at 1.752382 -0.177800 3.658660 ESP Fit Center 7727 is at 1.434405 -0.444614 3.658660 ESP Fit Center 7728 is at 1.226860 -0.804092 3.658660 ESP Fit Center 7729 is at 1.154780 -1.212876 3.658660 ESP Fit Center 7730 is at 1.226860 -1.621660 3.658660 ESP Fit Center 7731 is at 2.243611 0.342242 3.470285 ESP Fit Center 7732 is at 1.827989 0.255875 3.470285 ESP Fit Center 7733 is at 1.451082 0.060577 3.470285 ESP Fit Center 7734 is at 1.140842 -0.229167 3.470285 ESP Fit Center 7735 is at 0.920279 -0.591868 3.470285 ESP Fit Center 7736 is at 0.805750 -1.000626 3.470285 ESP Fit Center 7737 is at 0.805750 -1.425126 3.470285 ESP Fit Center 7738 is at 2.043688 0.655447 3.234160 ESP Fit Center 7739 is at 1.649214 0.545922 3.234160 ESP Fit Center 7740 is at 1.287508 0.354158 3.234160 ESP Fit Center 7741 is at 0.975483 0.089120 3.234160 ESP Fit Center 7742 is at 0.727727 -0.236797 3.234160 ESP Fit Center 7743 is at 0.555826 -0.608354 3.234160 ESP Fit Center 7744 is at 0.467818 -1.008178 3.234160 ESP Fit Center 7745 is at 0.467818 -1.417574 3.234160 ESP Fit Center 7746 is at 2.037957 0.957315 2.954686 ESP Fit Center 7747 is at 1.632885 0.859046 2.954686 ESP Fit Center 7748 is at 1.253730 0.685892 2.954686 ESP Fit Center 7749 is at 0.914196 0.444111 2.954686 ESP Fit Center 7750 is at 0.626556 0.142442 2.954686 ESP Fit Center 7751 is at 0.401205 -0.208211 2.954686 ESP Fit Center 7752 is at 0.167404 -1.004465 2.954686 ESP Fit Center 7753 is at 0.167404 -1.421287 2.954686 ESP Fit Center 7754 is at 2.038674 1.218182 2.637067 ESP Fit Center 7755 is at 3.274873 -4.059394 1.111754 ESP Fit Center 7756 is at 3.274873 -4.059394 0.702299 ESP Fit Center 7757 is at 2.860032 -4.105505 0.296658 ESP Fit Center 7758 is at 3.257644 -4.006369 0.296658 ESP Fit Center 7759 is at 3.637590 -3.852861 0.296658 ESP Fit Center 7760 is at 3.064971 -3.947742 -0.097612 ESP Fit Center 7761 is at 3.455552 -3.814495 -0.097612 ESP Fit Center 7762 is at 3.173098 -3.746163 -0.473169 ESP Fit Center 7763 is at 3.559258 -3.586211 -0.473169 ESP Fit Center 7764 is at 3.263821 -3.487048 -0.823014 ESP Fit Center 7765 is at 3.635013 -3.299897 -0.823014 ESP Fit Center 7766 is at 3.260784 -3.207251 -1.140633 ESP Fit Center 7767 is at 3.621763 -2.998840 -1.140633 ESP Fit Center 7768 is at 2.856485 -3.037130 -1.420107 ESP Fit Center 7769 is at 3.236804 -2.885597 -1.420107 ESP Fit Center 7770 is at 3.575657 -2.655850 -1.420107 ESP Fit Center 7771 is at 3.067111 -2.596869 -1.656232 ESP Fit Center 7772 is at 3.413915 -2.352068 -1.656232 ESP Fit Center 7773 is at 2.947585 -2.247952 -1.844607 ESP Fit Center 7774 is at 3.265562 -1.981138 -1.844607 ESP Fit Center 7775 is at 1.270169 3.598905 -0.314840 ESP Fit Center 7776 is at 0.853502 3.497823 -0.314840 ESP Fit Center 7777 is at 1.065189 3.670878 -0.718933 ESP Fit Center 7778 is at 0.662196 3.539938 -0.718933 ESP Fit Center 7779 is at 1.174370 3.730137 -1.135688 ESP Fit Center 7780 is at 0.770278 3.621861 -1.135688 ESP Fit Center 7781 is at 0.391126 3.445059 -1.135688 ESP Fit Center 7782 is at 1.065189 3.670878 -1.552444 ESP Fit Center 7783 is at 0.662196 3.539938 -1.552444 ESP Fit Center 7784 is at 0.289060 3.339144 -1.552444 ESP Fit Center 7785 is at 1.270169 3.598905 -1.956537 ESP Fit Center 7786 is at 0.853502 3.497823 -1.956537 ESP Fit Center 7787 is at 0.463495 3.319713 -1.956537 ESP Fit Center 7788 is at 0.114243 3.071012 -1.956537 ESP Fit Center 7789 is at 1.070154 3.378709 -2.335688 ESP Fit Center 7790 is at 0.675784 3.232650 -2.335688 ESP Fit Center 7791 is at 0.318887 3.010195 -2.335688 ESP Fit Center 7792 is at 0.014077 2.720451 -2.335688 ESP Fit Center 7793 is at -0.226169 2.375280 -2.335688 ESP Fit Center 7794 is at 1.484226 3.201995 -2.678379 ESP Fit Center 7795 is at 1.063836 3.127868 -2.678379 ESP Fit Center 7796 is at 0.671873 2.958792 -2.678379 ESP Fit Center 7797 is at 0.329466 2.703880 -2.678379 ESP Fit Center 7798 is at 0.055076 2.376874 -2.678379 ESP Fit Center 7799 is at -0.136505 1.995405 -2.678379 ESP Fit Center 7800 is at -0.234949 1.580036 -2.678379 ESP Fit Center 7801 is at 1.485849 2.905692 -2.974195 ESP Fit Center 7802 is at 1.074510 2.820215 -2.974195 ESP Fit Center 7803 is at 0.701487 2.626930 -2.974195 ESP Fit Center 7804 is at 0.394444 2.340172 -2.974195 ESP Fit Center 7805 is at 0.176153 1.981208 -2.974195 ESP Fit Center 7806 is at 0.062804 1.576661 -2.974195 ESP Fit Center 7807 is at 0.062804 1.156535 -2.974195 ESP Fit Center 7808 is at 0.176153 0.751989 -2.974195 ESP Fit Center 7809 is at 0.394444 0.393025 -2.974195 ESP Fit Center 7810 is at 1.799504 2.548368 -3.214149 ESP Fit Center 7811 is at 1.382748 2.548368 -3.214149 ESP Fit Center 7812 is at 0.991126 2.405829 -3.214149 ESP Fit Center 7813 is at 0.671873 2.137944 -3.214149 ESP Fit Center 7814 is at 0.463495 1.777023 -3.214149 ESP Fit Center 7815 is at 0.391126 1.366598 -3.214149 ESP Fit Center 7816 is at 0.463495 0.956174 -3.214149 ESP Fit Center 7817 is at 0.671873 0.595253 -3.214149 ESP Fit Center 7818 is at 2.302001 1.777023 -3.390951 ESP Fit Center 7819 is at 2.001550 2.077474 -3.390951 ESP Fit Center 7820 is at 1.591126 2.187447 -3.390951 ESP Fit Center 7821 is at 1.180702 2.077474 -3.390951 ESP Fit Center 7822 is at 0.880250 1.777023 -3.390951 ESP Fit Center 7823 is at 0.770278 1.366598 -3.390951 ESP Fit Center 7824 is at 0.880250 0.956174 -3.390951 ESP Fit Center 7825 is at 1.180702 0.655723 -3.390951 ESP Fit Center 7826 is at 2.007881 1.366598 -3.499227 ESP Fit Center 7827 is at 1.799504 1.727519 -3.499227 ESP Fit Center 7828 is at 1.382748 1.727519 -3.499227 ESP Fit Center 7829 is at 1.174370 1.366598 -3.499227 ESP Fit Center 7830 is at 1.382748 1.005677 -3.499227 ESP Fit Center 7831 is at 1.799504 1.005677 -3.499227 ESP Fit Center 7832 is at 1.591126 1.366598 -3.535688 ESP Fit Center 7833 is at 6.164889 0.331288 2.846371 ESP Fit Center 7834 is at 6.054917 0.741713 2.846371 ESP Fit Center 7835 is at 6.544041 0.331288 2.669569 ESP Fit Center 7836 is at 6.471672 0.741713 2.669569 ESP Fit Center 7837 is at 6.263294 1.102633 2.669569 ESP Fit Center 7838 is at 5.944041 1.370519 2.669569 ESP Fit Center 7839 is at 6.263294 -0.440057 2.669569 ESP Fit Center 7840 is at 6.471672 -0.079136 2.669569 ESP Fit Center 7841 is at 6.886731 0.331288 2.429615 ESP Fit Center 7842 is at 6.829524 0.747501 2.429615 ESP Fit Center 7843 is at 6.662146 1.132845 2.429615 ESP Fit Center 7844 is at 6.397009 1.458742 2.429615 ESP Fit Center 7845 is at 6.053779 1.701020 2.429615 ESP Fit Center 7846 is at 6.662146 -0.470269 2.429615 ESP Fit Center 7847 is at 6.829524 -0.084925 2.429615 ESP Fit Center 7848 is at 7.182548 0.331288 2.133799 ESP Fit Center 7849 is at 7.132990 0.755277 2.133799 ESP Fit Center 7850 is at 6.986991 1.156409 2.133799 ESP Fit Center 7851 is at 6.752419 1.513058 2.133799 ESP Fit Center 7852 is at 6.441921 1.805997 2.133799 ESP Fit Center 7853 is at 6.072236 2.019435 2.133799 ESP Fit Center 7854 is at 6.752419 -0.850481 2.133799 ESP Fit Center 7855 is at 6.986991 -0.493832 2.133799 ESP Fit Center 7856 is at 7.132990 -0.092700 2.133799 ESP Fit Center 7857 is at 7.422502 0.331288 1.791108 ESP Fit Center 7858 is at 7.379956 0.749679 1.791108 ESP Fit Center 7859 is at 7.254059 1.150942 1.791108 ESP Fit Center 7860 is at 7.049966 1.518647 1.791108 ESP Fit Center 7861 is at 6.776032 1.837742 1.791108 ESP Fit Center 7862 is at 6.443472 2.095162 1.791108 ESP Fit Center 7863 is at 6.065901 2.280370 1.791108 ESP Fit Center 7864 is at 6.776032 -1.175165 1.791108 ESP Fit Center 7865 is at 7.049966 -0.856070 1.791108 ESP Fit Center 7866 is at 7.254059 -0.488365 1.791108 ESP Fit Center 7867 is at 7.379956 -0.087103 1.791108 ESP Fit Center 7868 is at 7.599303 0.331288 1.411957 ESP Fit Center 7869 is at 7.558548 0.758100 1.411957 ESP Fit Center 7870 is at 7.437754 1.169485 1.411957 ESP Fit Center 7871 is at 7.241288 1.550575 1.411957 ESP Fit Center 7872 is at 6.976251 1.887598 1.411957 ESP Fit Center 7873 is at 6.652221 2.168371 1.411957 ESP Fit Center 7874 is at 6.976251 -1.225021 1.411957 ESP Fit Center 7875 is at 7.241288 -0.887999 1.411957 ESP Fit Center 7876 is at 7.437754 -0.506908 1.411957 ESP Fit Center 7877 is at 7.558548 -0.095523 1.411957 ESP Fit Center 7878 is at 7.707580 0.331288 1.007864 ESP Fit Center 7879 is at 7.669597 0.753314 1.007864 ESP Fit Center 7880 is at 7.556868 1.161776 1.007864 ESP Fit Center 7881 is at 7.373018 1.543546 1.007864 ESP Fit Center 7882 is at 7.123954 1.886352 1.007864 ESP Fit Center 7883 is at 6.817683 2.179177 1.007864 ESP Fit Center 7884 is at 6.817683 -1.516601 1.007864 ESP Fit Center 7885 is at 7.123954 -1.223775 1.007864 ESP Fit Center 7886 is at 7.373018 -0.880969 1.007864 ESP Fit Center 7887 is at 7.556868 -0.499200 1.007864 ESP Fit Center 7888 is at 7.669597 -0.090738 1.007864 ESP Fit Center 7889 is at 7.744041 0.331288 0.591108 ESP Fit Center 7890 is at 7.707580 0.748044 0.591108 ESP Fit Center 7891 is at 7.599303 1.152137 0.591108 ESP Fit Center 7892 is at 7.422502 1.531288 0.591108 ESP Fit Center 7893 is at 7.182548 1.873979 0.591108 ESP Fit Center 7894 is at 6.886731 -1.507218 0.591108 ESP Fit Center 7895 is at 7.182548 -1.211402 0.591108 ESP Fit Center 7896 is at 7.422502 -0.868712 0.591108 ESP Fit Center 7897 is at 7.599303 -0.489560 0.591108 ESP Fit Center 7898 is at 7.707580 -0.085467 0.591108 ESP Fit Center 7899 is at 7.707580 0.331288 0.174353 ESP Fit Center 7900 is at 7.669597 0.753314 0.174353 ESP Fit Center 7901 is at 7.556868 1.161776 0.174353 ESP Fit Center 7902 is at 7.373018 1.543546 0.174353 ESP Fit Center 7903 is at 6.817683 -1.516601 0.174353 ESP Fit Center 7904 is at 7.123954 -1.223775 0.174353 ESP Fit Center 7905 is at 7.373018 -0.880969 0.174353 ESP Fit Center 7906 is at 7.556868 -0.499200 0.174353 ESP Fit Center 7907 is at 7.669597 -0.090738 0.174353 ESP Fit Center 7908 is at 7.599303 0.331288 -0.229740 ESP Fit Center 7909 is at 7.558548 0.758100 -0.229740 ESP Fit Center 7910 is at 7.437754 1.169485 -0.229740 ESP Fit Center 7911 is at 7.241288 1.550575 -0.229740 ESP Fit Center 7912 is at 6.976251 -1.225021 -0.229740 ESP Fit Center 7913 is at 7.241288 -0.887999 -0.229740 ESP Fit Center 7914 is at 7.437754 -0.506908 -0.229740 ESP Fit Center 7915 is at 7.558548 -0.095523 -0.229740 ESP Fit Center 7916 is at 7.422502 0.331288 -0.608892 ESP Fit Center 7917 is at 7.379956 0.749679 -0.608892 ESP Fit Center 7918 is at 7.254059 1.150942 -0.608892 ESP Fit Center 7919 is at 6.776032 -1.175165 -0.608892 ESP Fit Center 7920 is at 7.049966 -0.856070 -0.608892 ESP Fit Center 7921 is at 7.254059 -0.488365 -0.608892 ESP Fit Center 7922 is at 7.379956 -0.087103 -0.608892 ESP Fit Center 7923 is at 7.182548 0.331288 -0.951582 ESP Fit Center 7924 is at 7.132990 0.755277 -0.951582 ESP Fit Center 7925 is at 6.986991 1.156409 -0.951582 ESP Fit Center 7926 is at 6.752419 -0.850481 -0.951582 ESP Fit Center 7927 is at 6.986991 -0.493832 -0.951582 ESP Fit Center 7928 is at 7.132990 -0.092700 -0.951582 ESP Fit Center 7929 is at 6.886731 0.331288 -1.247398 ESP Fit Center 7930 is at 6.829524 0.747501 -1.247398 ESP Fit Center 7931 is at 6.829524 -0.084925 -1.247398 ESP Fit Center 7932 is at 4.298862 -1.606332 4.068043 ESP Fit Center 7933 is at 4.715617 -1.606332 4.031582 ESP Fit Center 7934 is at 4.507239 -1.245411 4.031582 ESP Fit Center 7935 is at 4.090484 -1.245411 4.031582 ESP Fit Center 7936 is at 3.882106 -1.606332 4.031582 ESP Fit Center 7937 is at 4.090484 -1.967253 4.031582 ESP Fit Center 7938 is at 4.507239 -1.967253 4.031582 ESP Fit Center 7939 is at 5.119710 -1.606332 3.923306 ESP Fit Center 7940 is at 5.009737 -1.195908 3.923306 ESP Fit Center 7941 is at 4.709286 -0.895456 3.923306 ESP Fit Center 7942 is at 3.587986 -2.016756 3.923306 ESP Fit Center 7943 is at 3.888437 -2.317207 3.923306 ESP Fit Center 7944 is at 4.298862 -2.427180 3.923306 ESP Fit Center 7945 is at 4.709286 -2.317207 3.923306 ESP Fit Center 7946 is at 5.009737 -2.016756 3.923306 ESP Fit Center 7947 is at 5.498862 -1.606332 3.746504 ESP Fit Center 7948 is at 5.426493 -1.195908 3.746504 ESP Fit Center 7949 is at 5.218115 -0.834987 3.746504 ESP Fit Center 7950 is at 3.379608 -2.377677 3.746504 ESP Fit Center 7951 is at 3.698862 -2.645562 3.746504 ESP Fit Center 7952 is at 4.090484 -2.788101 3.746504 ESP Fit Center 7953 is at 4.507239 -2.788101 3.746504 ESP Fit Center 7954 is at 4.898862 -2.645562 3.746504 ESP Fit Center 7955 is at 5.218115 -2.377677 3.746504 ESP Fit Center 7956 is at 5.426493 -2.016756 3.746504 ESP Fit Center 7957 is at 5.841552 -1.606332 3.506550 ESP Fit Center 7958 is at 5.784345 -1.190119 3.506550 ESP Fit Center 7959 is at 5.616966 -0.804775 3.506550 ESP Fit Center 7960 is at 3.409223 -2.866663 3.506550 ESP Fit Center 7961 is at 3.782246 -3.059949 3.506550 ESP Fit Center 7962 is at 4.193585 -3.145426 3.506550 ESP Fit Center 7963 is at 4.612731 -3.116755 3.506550 ESP Fit Center 7964 is at 5.008600 -2.976064 3.506550 ESP Fit Center 7965 is at 5.351830 -2.733785 3.506550 ESP Fit Center 7966 is at 5.616966 -2.407889 3.506550 ESP Fit Center 7967 is at 5.784345 -2.022545 3.506550 ESP Fit Center 7968 is at 6.137368 -1.606332 3.210734 ESP Fit Center 7969 is at 6.087811 -1.182343 3.210734 ESP Fit Center 7970 is at 5.941811 -0.781212 3.210734 ESP Fit Center 7971 is at 3.379608 -3.198525 3.210734 ESP Fit Center 7972 is at 3.771572 -3.367602 3.210734 ESP Fit Center 7973 is at 4.191962 -3.441728 3.210734 ESP Fit Center 7974 is at 4.618115 -3.416908 3.210734 ESP Fit Center 7975 is at 5.027057 -3.294478 3.210734 ESP Fit Center 7976 is at 5.396742 -3.081041 3.210734 ESP Fit Center 7977 is at 5.707239 -2.788101 3.210734 ESP Fit Center 7978 is at 5.941811 -2.431452 3.210734 ESP Fit Center 7979 is at 6.087811 -2.030321 3.210734 ESP Fit Center 7980 is at 6.377323 -1.606332 2.868043 ESP Fit Center 7981 is at 6.334776 -1.187941 2.868043 ESP Fit Center 7982 is at 6.208880 -0.786679 2.868043 ESP Fit Center 7983 is at 3.383520 -3.472384 2.868043 ESP Fit Center 7984 is at 3.777890 -3.618442 2.868043 ESP Fit Center 7985 is at 4.193589 -3.682125 2.868043 ESP Fit Center 7986 is at 4.613598 -3.660825 2.868043 ESP Fit Center 7987 is at 5.020722 -3.555413 2.868043 ESP Fit Center 7988 is at 5.398293 -3.370206 2.868043 ESP Fit Center 7989 is at 5.730852 -3.112785 2.868043 ESP Fit Center 7990 is at 6.004786 -2.793691 2.868043 ESP Fit Center 7991 is at 6.208880 -2.425985 2.868043 ESP Fit Center 7992 is at 6.334776 -2.024723 2.868043 ESP Fit Center 7993 is at 6.554124 -1.606332 2.488892 ESP Fit Center 7994 is at 6.513368 -1.179521 2.488892 ESP Fit Center 7995 is at 6.392575 -0.768136 2.488892 ESP Fit Center 7996 is at 3.561238 -3.737557 2.488892 ESP Fit Center 7997 is at 3.977904 -3.838639 2.488892 ESP Fit Center 7998 is at 4.406171 -3.859040 2.488892 ESP Fit Center 7999 is at 4.830560 -3.798022 2.488892 ESP Fit Center 8000 is at 5.235731 -3.657791 2.488892 ESP Fit Center 8001 is at 5.607042 -3.443414 2.488892 ESP Fit Center 8002 is at 5.931072 -3.162641 2.488892 ESP Fit Center 8003 is at 6.196109 -2.825619 2.488892 ESP Fit Center 8004 is at 6.392575 -2.444528 2.488892 ESP Fit Center 8005 is at 6.513368 -2.033143 2.488892 ESP Fit Center 8006 is at 6.662400 -1.606332 2.084799 ESP Fit Center 8007 is at 6.624417 -1.184306 2.084799 ESP Fit Center 8008 is at 3.772925 -3.910612 2.084799 ESP Fit Center 8009 is at 4.192822 -3.967491 2.084799 ESP Fit Center 8010 is at 4.616127 -3.948480 2.084799 ESP Fit Center 8011 is at 5.029235 -3.854191 2.084799 ESP Fit Center 8012 is at 5.418869 -3.687653 2.084799 ESP Fit Center 8013 is at 5.772504 -3.454221 2.084799 ESP Fit Center 8014 is at 6.078775 -3.161395 2.084799 ESP Fit Center 8015 is at 6.327839 -2.818589 2.084799 ESP Fit Center 8016 is at 6.511689 -2.436820 2.084799 ESP Fit Center 8017 is at 6.624417 -2.028358 2.084799 ESP Fit Center 8018 is at 6.698862 -1.606332 1.668043 ESP Fit Center 8019 is at 3.882106 -3.969871 1.668043 ESP Fit Center 8020 is at 4.298862 -4.006332 1.668043 ESP Fit Center 8021 is at 4.715617 -3.969871 1.668043 ESP Fit Center 8022 is at 5.119710 -3.861594 1.668043 ESP Fit Center 8023 is at 5.498862 -3.684793 1.668043 ESP Fit Center 8024 is at 5.841552 -3.444839 1.668043 ESP Fit Center 8025 is at 6.137368 -3.149022 1.668043 ESP Fit Center 8026 is at 6.377323 -2.806332 1.668043 ESP Fit Center 8027 is at 6.554124 -2.427180 1.668043 ESP Fit Center 8028 is at 6.662400 -2.023088 1.668043 ESP Fit Center 8029 is at 6.662400 -1.606332 1.251288 ESP Fit Center 8030 is at 4.192822 -3.967491 1.251288 ESP Fit Center 8031 is at 4.616127 -3.948480 1.251288 ESP Fit Center 8032 is at 5.029235 -3.854191 1.251288 ESP Fit Center 8033 is at 5.418869 -3.687653 1.251288 ESP Fit Center 8034 is at 5.772504 -3.454221 1.251288 ESP Fit Center 8035 is at 6.078775 -3.161395 1.251288 ESP Fit Center 8036 is at 6.327839 -2.818589 1.251288 ESP Fit Center 8037 is at 6.511689 -2.436820 1.251288 ESP Fit Center 8038 is at 6.624417 -2.028358 1.251288 ESP Fit Center 8039 is at 4.406171 -3.859040 0.847195 ESP Fit Center 8040 is at 4.830560 -3.798022 0.847195 ESP Fit Center 8041 is at 5.235731 -3.657791 0.847195 ESP Fit Center 8042 is at 5.607042 -3.443414 0.847195 ESP Fit Center 8043 is at 5.931072 -3.162641 0.847195 ESP Fit Center 8044 is at 6.196109 -2.825619 0.847195 ESP Fit Center 8045 is at 6.392575 -2.444528 0.847195 ESP Fit Center 8046 is at 6.513368 -2.033143 0.847195 ESP Fit Center 8047 is at 5.398293 -3.370206 0.468043 ESP Fit Center 8048 is at 5.730852 -3.112785 0.468043 ESP Fit Center 8049 is at 6.004786 -2.793691 0.468043 ESP Fit Center 8050 is at 1.907946 -2.071374 3.772459 ESP Fit Center 8051 is at 1.491190 -2.071374 3.735998 ESP Fit Center 8052 is at 1.699568 -2.432295 3.735998 ESP Fit Center 8053 is at 2.116324 -2.432295 3.735998 ESP Fit Center 8054 is at 1.087098 -2.071374 3.627722 ESP Fit Center 8055 is at 1.197070 -2.481798 3.627722 ESP Fit Center 8056 is at 1.497522 -2.782250 3.627722 ESP Fit Center 8057 is at 1.907946 -2.892223 3.627722 ESP Fit Center 8058 is at 2.318370 -2.782250 3.627722 ESP Fit Center 8059 is at 2.618821 -2.481798 3.627722 ESP Fit Center 8060 is at 0.780315 -1.660950 3.450920 ESP Fit Center 8061 is at 0.707946 -2.071374 3.450920 ESP Fit Center 8062 is at 0.780315 -2.481798 3.450920 ESP Fit Center 8063 is at 0.988693 -2.842719 3.450920 ESP Fit Center 8064 is at 1.307946 -3.110605 3.450920 ESP Fit Center 8065 is at 1.699568 -3.253144 3.450920 ESP Fit Center 8066 is at 2.116324 -3.253144 3.450920 ESP Fit Center 8067 is at 2.507946 -3.110605 3.450920 ESP Fit Center 8068 is at 2.827199 -2.842719 3.450920 ESP Fit Center 8069 is at 0.379624 -1.861311 3.210966 ESP Fit Center 8070 is at 0.379624 -2.281437 3.210966 ESP Fit Center 8071 is at 0.492973 -2.685984 3.210966 ESP Fit Center 8072 is at 0.711264 -3.044947 3.210966 ESP Fit Center 8073 is at 1.018307 -3.331706 3.210966 ESP Fit Center 8074 is at 1.391330 -3.524991 3.210966 ESP Fit Center 8075 is at 1.802669 -3.610468 3.210966 ESP Fit Center 8076 is at 2.221815 -3.581798 3.210966 ESP Fit Center 8077 is at 2.617684 -3.441106 3.210966 ESP Fit Center 8078 is at 2.960914 -3.198828 3.210966 ESP Fit Center 8079 is at 0.081871 -1.857937 2.915150 ESP Fit Center 8080 is at 0.081871 -2.284812 2.915150 ESP Fit Center 8081 is at 0.180315 -2.700181 2.915150 ESP Fit Center 8082 is at 0.371896 -3.081650 2.915150 ESP Fit Center 8083 is at 0.646286 -3.408656 2.915150 ESP Fit Center 8084 is at 0.988693 -3.663568 2.915150 ESP Fit Center 8085 is at 1.380656 -3.832644 2.915150 ESP Fit Center 8086 is at 1.801046 -3.906770 2.915150 ESP Fit Center 8087 is at 2.227199 -3.881950 2.915150 ESP Fit Center 8088 is at 2.636141 -3.759521 2.915150 ESP Fit Center 8089 is at 3.005826 -3.546083 2.915150 ESP Fit Center 8090 is at -0.075195 -2.693589 2.572459 ESP Fit Center 8091 is at 0.090651 -3.080055 2.572459 ESP Fit Center 8092 is at 0.330897 -3.425227 2.572459 ESP Fit Center 8093 is at 0.635707 -3.714971 2.572459 ESP Fit Center 8094 is at 0.992604 -3.937426 2.572459 ESP Fit Center 8095 is at 1.386974 -4.083485 2.572459 ESP Fit Center 8096 is at 1.802674 -4.147168 2.572459 ESP Fit Center 8097 is at 2.222683 -4.125867 2.572459 ESP Fit Center 8098 is at 2.629806 -4.020455 2.572459 ESP Fit Center 8099 is at 3.007377 -3.835248 2.572459 ESP Fit Center 8100 is at 0.780315 -4.024489 2.193308 ESP Fit Center 8101 is at 1.170322 -4.202599 2.193308 ESP Fit Center 8102 is at 1.586989 -4.303681 2.193308 ESP Fit Center 8103 is at 2.015256 -4.324082 2.193308 ESP Fit Center 8104 is at 2.439644 -4.263064 2.193308 ESP Fit Center 8105 is at 2.844816 -4.122833 2.193308 ESP Fit Center 8106 is at 3.216126 -3.908457 2.193308 ESP Fit Center 8107 is at 1.382009 -4.375654 1.789215 ESP Fit Center 8108 is at 1.801906 -4.432533 1.789215 ESP Fit Center 8109 is at 2.225211 -4.413522 1.789215 ESP Fit Center 8110 is at 2.638319 -4.319233 1.789215 ESP Fit Center 8111 is at 3.027953 -4.152696 1.789215 ESP Fit Center 8112 is at 3.381588 -3.919263 1.789215 ESP Fit Center 8113 is at 1.907946 -4.471374 1.372459 ESP Fit Center 8114 is at 2.324702 -4.434913 1.372459 ESP Fit Center 8115 is at 2.728794 -4.326637 1.372459 ESP Fit Center 8116 is at 3.107946 -4.149835 1.372459 ESP Fit Center 8117 is at 2.225211 -4.413522 0.955704 ESP Fit Center 8118 is at 2.638319 -4.319233 0.955704 ESP Fit Center 8119 is at 3.027953 -4.152696 0.955704 ESP Fit Center 8120 is at 4.527012 2.776713 1.894990 ESP Fit Center 8121 is at 4.719919 3.110837 1.757872 ESP Fit Center 8122 is at 4.329862 3.252806 1.757872 ESP Fit Center 8123 is at 3.914772 3.252806 1.757872 ESP Fit Center 8124 is at 4.439454 3.601910 1.569496 ESP Fit Center 8125 is at 4.015944 3.630879 1.569496 ESP Fit Center 8126 is at 3.600323 3.544512 1.569496 ESP Fit Center 8127 is at 3.223416 3.349214 1.569496 ESP Fit Center 8128 is at 4.628819 3.900015 1.333372 ESP Fit Center 8129 is at 4.224816 3.966248 1.333372 ESP Fit Center 8130 is at 3.816021 3.944084 1.333372 ESP Fit Center 8131 is at 3.421548 3.834559 1.333372 ESP Fit Center 8132 is at 3.059842 3.642794 1.333372 ESP Fit Center 8133 is at 2.747816 3.377757 1.333372 ESP Fit Center 8134 is at 4.639220 4.206465 1.053897 ESP Fit Center 8135 is at 4.226641 4.265785 1.053897 ESP Fit Center 8136 is at 3.810291 4.245952 1.053897 ESP Fit Center 8137 is at 3.405218 4.147682 1.053897 ESP Fit Center 8138 is at 3.026063 3.974528 1.053897 ESP Fit Center 8139 is at 2.686530 3.732748 1.053897 ESP Fit Center 8140 is at 2.398889 3.431079 1.053897 ESP Fit Center 8141 is at 4.638673 4.471660 0.736279 ESP Fit Center 8142 is at 4.226337 4.524462 0.736279 ESP Fit Center 8143 is at 3.811008 4.506819 0.736279 ESP Fit Center 8144 is at 3.404635 4.419239 0.736279 ESP Fit Center 8145 is at 3.018908 4.264241 0.736279 ESP Fit Center 8146 is at 2.664925 4.046285 0.736279 ESP Fit Center 8147 is at 2.352868 3.771640 0.736279 ESP Fit Center 8148 is at 4.539005 4.706622 0.386433 ESP Fit Center 8149 is at 4.122317 4.739416 0.386433 ESP Fit Center 8150 is at 3.705629 4.706622 0.386433 ESP Fit Center 8151 is at 4.837305 4.810627 0.010877 ESP Fit Center 8152 is at 4.431486 4.885586 0.010877 ESP Fit Center 8153 is at 4.019077 4.900658 0.010877 ESP Fit Center 8154 is at 5.029978 4.869254 -0.383394 ESP Fit Center 8155 is at 4.632366 4.968390 -0.383394 ESP Fit Center 8156 is at 4.224826 5.011224 -0.383394 ESP Fit Center 8157 is at 5.434365 4.765857 -0.789035 ESP Fit Center 8158 is at 5.047207 4.922279 -0.789035 ESP Fit Center 8159 is at 4.642047 5.023297 -0.789035 ESP Fit Center 8160 is at 5.434365 4.765857 -1.198489 ESP Fit Center 8161 is at 5.047207 4.922279 -1.198489 ESP Fit Center 8162 is at 4.642047 5.023297 -1.198489 ESP Fit Center 8163 is at 6.856564 0.858395 -1.198489 ESP Fit Center 8164 is at 6.999379 1.250776 -1.198489 ESP Fit Center 8165 is at 5.764808 4.510853 -1.604130 ESP Fit Center 8166 is at 5.409924 4.715746 -1.604130 ESP Fit Center 8167 is at 5.029978 4.869254 -1.604130 ESP Fit Center 8168 is at 4.632366 4.968390 -1.604130 ESP Fit Center 8169 is at 6.613248 0.519254 -1.604130 ESP Fit Center 8170 is at 6.805630 0.881073 -1.604130 ESP Fit Center 8171 is at 6.945785 1.266144 -1.604130 ESP Fit Center 8172 is at 7.030984 1.666974 -1.604130 ESP Fit Center 8173 is at 6.949100 2.075761 -1.998401 ESP Fit Center 8174 is at 6.918976 2.487344 -1.998401 ESP Fit Center 8175 is at 6.829246 2.890154 -1.998401 ESP Fit Center 8176 is at 6.681823 3.275608 -1.998401 ESP Fit Center 8177 is at 6.479848 3.635488 -1.998401 ESP Fit Center 8178 is at 6.227626 3.962126 -1.998401 ESP Fit Center 8179 is at 5.930534 4.248559 -1.998401 ESP Fit Center 8180 is at 5.594902 4.488683 -1.998401 ESP Fit Center 8181 is at 5.227885 4.677379 -1.998401 ESP Fit Center 8182 is at 4.837305 4.810627 -1.998401 ESP Fit Center 8183 is at 6.227626 0.189395 -1.998401 ESP Fit Center 8184 is at 6.479848 0.516033 -1.998401 ESP Fit Center 8185 is at 6.681823 0.875914 -1.998401 ESP Fit Center 8186 is at 6.829246 1.261367 -1.998401 ESP Fit Center 8187 is at 6.918976 1.664178 -1.998401 ESP Fit Center 8188 is at 6.785973 2.075761 -2.373957 ESP Fit Center 8189 is at 6.753179 2.492448 -2.373957 ESP Fit Center 8190 is at 6.655604 2.898876 -2.373957 ESP Fit Center 8191 is at 6.495652 3.285035 -2.373957 ESP Fit Center 8192 is at 6.277260 3.641418 -2.373957 ESP Fit Center 8193 is at 6.005806 3.959250 -2.373957 ESP Fit Center 8194 is at 5.687975 4.230703 -2.373957 ESP Fit Center 8195 is at 5.331591 4.449095 -2.373957 ESP Fit Center 8196 is at 4.945432 4.609048 -2.373957 ESP Fit Center 8197 is at 4.539005 4.706622 -2.373957 ESP Fit Center 8198 is at 5.331591 -0.297574 -2.373957 ESP Fit Center 8199 is at 5.687975 -0.079182 -2.373957 ESP Fit Center 8200 is at 6.005806 0.192272 -2.373957 ESP Fit Center 8201 is at 6.277260 0.510103 -2.373957 ESP Fit Center 8202 is at 6.495652 0.866486 -2.373957 ESP Fit Center 8203 is at 6.655604 1.252646 -2.373957 ESP Fit Center 8204 is at 6.753179 1.659073 -2.373957 ESP Fit Center 8205 is at 6.573227 2.075761 -2.723803 ESP Fit Center 8206 is at 6.537973 2.489966 -2.723803 ESP Fit Center 8207 is at 6.433224 2.892256 -2.723803 ESP Fit Center 8208 is at 6.261996 3.271057 -2.723803 ESP Fit Center 8209 is at 6.029212 3.615471 -2.723803 ESP Fit Center 8210 is at 5.741571 3.915591 -2.723803 ESP Fit Center 8211 is at 5.407347 4.162782 -2.723803 ESP Fit Center 8212 is at 5.036155 4.349933 -2.723803 ESP Fit Center 8213 is at 4.638673 4.471660 -2.723803 ESP Fit Center 8214 is at 5.036155 -0.198411 -2.723803 ESP Fit Center 8215 is at 5.407347 -0.011260 -2.723803 ESP Fit Center 8216 is at 5.741571 0.235931 -2.723803 ESP Fit Center 8217 is at 6.029212 0.536050 -2.723803 ESP Fit Center 8218 is at 6.261996 0.880464 -2.723803 ESP Fit Center 8219 is at 6.433224 1.259265 -2.723803 ESP Fit Center 8220 is at 6.537973 1.661555 -2.723803 ESP Fit Center 8221 is at 6.314825 2.075761 -3.041422 ESP Fit Center 8222 is at 6.275203 2.490696 -3.041422 ESP Fit Center 8223 is at 6.157771 2.890634 -3.041422 ESP Fit Center 8224 is at 5.966772 3.261120 -3.041422 ESP Fit Center 8225 is at 5.709110 3.588764 -3.041422 ESP Fit Center 8226 is at 5.394096 3.861725 -3.041422 ESP Fit Center 8227 is at 5.033118 4.070136 -3.041422 ESP Fit Center 8228 is at 4.639220 4.206465 -3.041422 ESP Fit Center 8229 is at 4.226641 4.265785 -3.041422 ESP Fit Center 8230 is at 4.226641 -0.114264 -3.041422 ESP Fit Center 8231 is at 4.639220 -0.054944 -3.041422 ESP Fit Center 8232 is at 5.033118 0.081385 -3.041422 ESP Fit Center 8233 is at 5.394096 0.289797 -3.041422 ESP Fit Center 8234 is at 5.709110 0.562757 -3.041422 ESP Fit Center 8235 is at 5.966772 0.890401 -3.041422 ESP Fit Center 8236 is at 6.157771 1.260888 -3.041422 ESP Fit Center 8237 is at 6.275203 1.660826 -3.041422 ESP Fit Center 8238 is at 6.015581 2.075761 -3.320896 ESP Fit Center 8239 is at 5.971317 2.482756 -3.320896 ESP Fit Center 8240 is at 5.840597 2.870722 -3.320896 ESP Fit Center 8241 is at 5.629531 3.221515 -3.320896 ESP Fit Center 8242 is at 5.347990 3.518735 -3.320896 ESP Fit Center 8243 is at 5.009138 3.748482 -3.320896 ESP Fit Center 8244 is at 4.628819 3.900015 -3.320896 ESP Fit Center 8245 is at 4.224816 3.966248 -3.320896 ESP Fit Center 8246 is at 3.816021 3.944084 -3.320896 ESP Fit Center 8247 is at 2.328160 2.680283 -3.320896 ESP Fit Center 8248 is at 2.240152 2.280459 -3.320896 ESP Fit Center 8249 is at 3.421548 0.316963 -3.320896 ESP Fit Center 8250 is at 3.816021 0.207438 -3.320896 ESP Fit Center 8251 is at 4.224816 0.185274 -3.320896 ESP Fit Center 8252 is at 4.628819 0.251506 -3.320896 ESP Fit Center 8253 is at 5.009138 0.403039 -3.320896 ESP Fit Center 8254 is at 5.347990 0.632787 -3.320896 ESP Fit Center 8255 is at 5.629531 0.930006 -3.320896 ESP Fit Center 8256 is at 5.840597 1.280800 -3.320896 ESP Fit Center 8257 is at 5.971317 1.668765 -3.320896 ESP Fit Center 8258 is at 5.681069 2.075761 -3.557020 ESP Fit Center 8259 is at 5.623266 2.496307 -3.557020 ESP Fit Center 8260 is at 5.454145 2.885663 -3.557020 ESP Fit Center 8261 is at 5.186248 3.214953 -3.557020 ESP Fit Center 8262 is at 4.839444 3.459753 -3.557020 ESP Fit Center 8263 is at 4.439454 3.601910 -3.557020 ESP Fit Center 8264 is at 4.015944 3.630879 -3.557020 ESP Fit Center 8265 is at 3.600323 3.544512 -3.557020 ESP Fit Center 8266 is at 3.223416 3.349214 -3.557020 ESP Fit Center 8267 is at 2.913176 3.059470 -3.557020 ESP Fit Center 8268 is at 2.692612 2.696769 -3.557020 ESP Fit Center 8269 is at 2.578083 2.288011 -3.557020 ESP Fit Center 8270 is at 2.578083 1.863511 -3.557020 ESP Fit Center 8271 is at 2.692612 1.454752 -3.557020 ESP Fit Center 8272 is at 2.913176 1.092051 -3.557020 ESP Fit Center 8273 is at 3.223416 0.802307 -3.557020 ESP Fit Center 8274 is at 3.600323 0.607010 -3.557020 ESP Fit Center 8275 is at 4.015944 0.520643 -3.557020 ESP Fit Center 8276 is at 4.439454 0.549612 -3.557020 ESP Fit Center 8277 is at 4.839444 0.691768 -3.557020 ESP Fit Center 8278 is at 5.186248 0.936569 -3.557020 ESP Fit Center 8279 is at 5.454145 1.265858 -3.557020 ESP Fit Center 8280 is at 5.623266 1.655215 -3.557020 ESP Fit Center 8281 is at 5.317520 2.075761 -3.745396 ESP Fit Center 8282 is at 5.245441 2.484544 -3.745396 ESP Fit Center 8283 is at 5.037896 2.844023 -3.745396 ESP Fit Center 8284 is at 4.719919 3.110837 -3.745396 ESP Fit Center 8285 is at 4.329862 3.252806 -3.745396 ESP Fit Center 8286 is at 3.914772 3.252806 -3.745396 ESP Fit Center 8287 is at 3.524715 3.110837 -3.745396 ESP Fit Center 8288 is at 3.206738 2.844023 -3.745396 ESP Fit Center 8289 is at 2.999193 2.484544 -3.745396 ESP Fit Center 8290 is at 2.927114 2.075761 -3.745396 ESP Fit Center 8291 is at 2.999193 1.666977 -3.745396 ESP Fit Center 8292 is at 3.206738 1.307499 -3.745396 ESP Fit Center 8293 is at 3.524715 1.040684 -3.745396 ESP Fit Center 8294 is at 3.914772 0.898715 -3.745396 ESP Fit Center 8295 is at 4.329862 0.898715 -3.745396 ESP Fit Center 8296 is at 4.719919 1.040684 -3.745396 ESP Fit Center 8297 is at 5.037896 1.307499 -3.745396 ESP Fit Center 8298 is at 5.245441 1.666977 -3.745396 ESP Fit Center 8299 is at 4.931707 2.075761 -3.882514 ESP Fit Center 8300 is at 4.823270 2.480456 -3.882514 ESP Fit Center 8301 is at 4.527012 2.776713 -3.882514 ESP Fit Center 8302 is at 4.122317 2.885151 -3.882514 ESP Fit Center 8303 is at 3.717622 2.776713 -3.882514 ESP Fit Center 8304 is at 3.421364 2.480456 -3.882514 ESP Fit Center 8305 is at 3.312927 2.075761 -3.882514 ESP Fit Center 8306 is at 3.421364 1.671066 -3.882514 ESP Fit Center 8307 is at 3.717622 1.374808 -3.882514 ESP Fit Center 8308 is at 4.122317 1.266370 -3.882514 ESP Fit Center 8309 is at 4.527012 1.374808 -3.882514 ESP Fit Center 8310 is at 4.823270 1.671066 -3.882514 ESP Fit Center 8311 is at 4.530817 2.075761 -3.965820 ESP Fit Center 8312 is at 4.326567 2.429532 -3.965820 ESP Fit Center 8313 is at 3.918067 2.429532 -3.965820 ESP Fit Center 8314 is at 3.713817 2.075761 -3.965820 ESP Fit Center 8315 is at 3.918067 1.721989 -3.965820 ESP Fit Center 8316 is at 4.326567 1.721989 -3.965820 ESP Fit Center 8317 is at 4.122317 2.075761 -3.993762 ESP Fit Center 8318 is at 2.610943 4.088480 0.640303 ESP Fit Center 8319 is at 3.393682 4.663545 0.344487 ESP Fit Center 8320 is at 2.973292 4.589419 0.344487 ESP Fit Center 8321 is at 2.581329 4.420342 0.344487 ESP Fit Center 8322 is at 2.238922 4.165430 0.344487 ESP Fit Center 8323 is at 1.964532 3.838425 0.344487 ESP Fit Center 8324 is at 3.395310 4.903942 0.001796 ESP Fit Center 8325 is at 2.979610 4.840259 0.001796 ESP Fit Center 8326 is at 2.585240 4.694200 0.001796 ESP Fit Center 8327 is at 2.228344 4.471745 0.001796 ESP Fit Center 8328 is at 1.923533 4.182001 0.001796 ESP Fit Center 8329 is at 1.683287 3.836830 0.001796 ESP Fit Center 8330 is at 4.032280 5.019839 -0.377355 ESP Fit Center 8331 is at 3.607892 5.080856 -0.377355 ESP Fit Center 8332 is at 3.179625 5.060456 -0.377355 ESP Fit Center 8333 is at 2.762958 4.959373 -0.377355 ESP Fit Center 8334 is at 2.372951 4.781263 -0.377355 ESP Fit Center 8335 is at 2.023699 4.532562 -0.377355 ESP Fit Center 8336 is at 1.727826 4.222259 -0.377355 ESP Fit Center 8337 is at 1.496025 3.861570 -0.377355 ESP Fit Center 8338 is at 4.230956 5.076007 -0.781448 ESP Fit Center 8339 is at 3.817847 5.170297 -0.781448 ESP Fit Center 8340 is at 3.394542 5.189307 -0.781448 ESP Fit Center 8341 is at 2.974645 5.132428 -0.781448 ESP Fit Center 8342 is at 2.571652 5.001488 -0.781448 ESP Fit Center 8343 is at 2.198516 4.800695 -0.781448 ESP Fit Center 8344 is at 1.867229 4.536502 -0.781448 ESP Fit Center 8345 is at 1.588439 4.217402 -0.781448 ESP Fit Center 8346 is at 1.371107 3.853650 -0.781448 ESP Fit Center 8347 is at 4.321430 5.083411 -1.198204 ESP Fit Center 8348 is at 3.917338 5.191687 -1.198204 ESP Fit Center 8349 is at 3.500582 5.228149 -1.198204 ESP Fit Center 8350 is at 3.083826 5.191687 -1.198204 ESP Fit Center 8351 is at 2.679734 5.083411 -1.198204 ESP Fit Center 8352 is at 2.300582 4.906610 -1.198204 ESP Fit Center 8353 is at 1.957892 4.666655 -1.198204 ESP Fit Center 8354 is at 1.662075 4.370839 -1.198204 ESP Fit Center 8355 is at 1.422121 4.028149 -1.198204 ESP Fit Center 8356 is at 4.230956 5.076007 -1.614959 ESP Fit Center 8357 is at 3.817847 5.170297 -1.614959 ESP Fit Center 8358 is at 3.394542 5.189307 -1.614959 ESP Fit Center 8359 is at 2.974645 5.132428 -1.614959 ESP Fit Center 8360 is at 2.571652 5.001488 -1.614959 ESP Fit Center 8361 is at 2.198516 4.800695 -1.614959 ESP Fit Center 8362 is at 1.867229 4.536502 -1.614959 ESP Fit Center 8363 is at 1.588439 4.217402 -1.614959 ESP Fit Center 8364 is at 1.371107 3.853650 -1.614959 ESP Fit Center 8365 is at 4.437452 4.879607 -2.019052 ESP Fit Center 8366 is at 4.032280 5.019839 -2.019052 ESP Fit Center 8367 is at 3.607892 5.080856 -2.019052 ESP Fit Center 8368 is at 3.179625 5.060456 -2.019052 ESP Fit Center 8369 is at 2.762958 4.959373 -2.019052 ESP Fit Center 8370 is at 2.372951 4.781263 -2.019052 ESP Fit Center 8371 is at 2.023699 4.532562 -2.019052 ESP Fit Center 8372 is at 1.727826 4.222259 -2.019052 ESP Fit Center 8373 is at 1.496025 3.861570 -2.019052 ESP Fit Center 8374 is at 4.222442 4.777230 -2.398204 ESP Fit Center 8375 is at 3.815319 4.882641 -2.398204 ESP Fit Center 8376 is at 3.395310 4.903942 -2.398204 ESP Fit Center 8377 is at 2.979610 4.840259 -2.398204 ESP Fit Center 8378 is at 2.585240 4.694200 -2.398204 ESP Fit Center 8379 is at 2.228344 4.471745 -2.398204 ESP Fit Center 8380 is at 1.923533 4.182001 -2.398204 ESP Fit Center 8381 is at 1.683287 3.836830 -2.398204 ESP Fit Center 8382 is at 1.517441 3.450363 -2.398204 ESP Fit Center 8383 is at 4.228777 4.516295 -2.740894 ESP Fit Center 8384 is at 3.819835 4.638724 -2.740894 ESP Fit Center 8385 is at 3.393682 4.663545 -2.740894 ESP Fit Center 8386 is at 2.973292 4.589419 -2.740894 ESP Fit Center 8387 is at 2.581329 4.420342 -2.740894 ESP Fit Center 8388 is at 2.238922 4.165430 -2.740894 ESP Fit Center 8389 is at 1.964532 3.838425 -2.740894 ESP Fit Center 8390 is at 1.772951 3.456955 -2.740894 ESP Fit Center 8391 is at 3.814452 4.338572 -3.036710 ESP Fit Center 8392 is at 3.395305 4.367243 -3.036710 ESP Fit Center 8393 is at 2.983966 4.281765 -3.036710 ESP Fit Center 8394 is at 2.610943 4.088480 -3.036710 ESP Fit Center 8395 is at 2.303900 3.801722 -3.036710 ESP Fit Center 8396 is at 2.085609 3.442758 -3.036710 ESP Fit Center 8397 is at 1.972260 3.038212 -3.036710 ESP Fit Center 8398 is at 3.708960 4.009918 -3.276665 ESP Fit Center 8399 is at 3.292204 4.009918 -3.276665 ESP Fit Center 8400 is at 2.900582 3.867379 -3.276665 ESP Fit Center 8401 is at 2.581329 3.599494 -3.276665 ESP Fit Center 8402 is at 2.372951 3.238573 -3.276665 ESP Fit Center 8403 is at 2.300582 2.828149 -3.276665 ESP Fit Center 8404 is at 3.090158 3.539024 -3.453466 ESP Fit Center 8405 is at 2.789706 3.238573 -3.453466 ESP Fit Center 8406 is at 5.166405 2.774482 1.796403 ESP Fit Center 8407 is at 5.668903 2.823985 1.688127 ESP Fit Center 8408 is at 5.368451 3.124436 1.688127 ESP Fit Center 8409 is at 4.958027 3.234409 1.688127 ESP Fit Center 8410 is at 6.158027 2.413561 1.511326 ESP Fit Center 8411 is at 6.085658 2.823985 1.511326 ESP Fit Center 8412 is at 5.877280 3.184906 1.511326 ESP Fit Center 8413 is at 5.558027 3.452791 1.511326 ESP Fit Center 8414 is at 5.166405 3.595330 1.511326 ESP Fit Center 8415 is at 6.500717 2.413561 1.271372 ESP Fit Center 8416 is at 6.443510 2.829774 1.271372 ESP Fit Center 8417 is at 6.276132 3.215118 1.271372 ESP Fit Center 8418 is at 6.010995 3.541014 1.271372 ESP Fit Center 8419 is at 5.667765 3.783293 1.271372 ESP Fit Center 8420 is at 5.271897 3.923984 1.271372 ESP Fit Center 8421 is at 4.852750 3.952655 1.271372 ESP Fit Center 8422 is at 6.796534 2.413561 0.975555 ESP Fit Center 8423 is at 6.746977 2.837550 0.975555 ESP Fit Center 8424 is at 6.600977 3.238681 0.975555 ESP Fit Center 8425 is at 6.366405 3.595330 0.975555 ESP Fit Center 8426 is at 6.055907 3.888270 0.975555 ESP Fit Center 8427 is at 5.686222 4.101707 0.975555 ESP Fit Center 8428 is at 5.277280 4.224136 0.975555 ESP Fit Center 8429 is at 4.851127 4.248957 0.975555 ESP Fit Center 8430 is at 7.036488 2.413561 0.632865 ESP Fit Center 8431 is at 6.993942 2.831952 0.632865 ESP Fit Center 8432 is at 6.868045 3.233214 0.632865 ESP Fit Center 8433 is at 6.663952 3.600919 0.632865 ESP Fit Center 8434 is at 6.390018 3.920014 0.632865 ESP Fit Center 8435 is at 6.057458 4.177435 0.632865 ESP Fit Center 8436 is at 5.679888 4.362642 0.632865 ESP Fit Center 8437 is at 5.272764 4.468054 0.632865 ESP Fit Center 8438 is at 4.852755 4.489354 0.632865 ESP Fit Center 8439 is at 7.213289 2.413561 0.253713 ESP Fit Center 8440 is at 7.172534 2.840372 0.253713 ESP Fit Center 8441 is at 7.051740 3.251757 0.253713 ESP Fit Center 8442 is at 6.855274 3.632848 0.253713 ESP Fit Center 8443 is at 6.590237 3.969870 0.253713 ESP Fit Center 8444 is at 6.266208 4.250643 0.253713 ESP Fit Center 8445 is at 5.894897 4.465019 0.253713 ESP Fit Center 8446 is at 5.489725 4.605251 0.253713 ESP Fit Center 8447 is at 5.065337 4.666269 0.253713 ESP Fit Center 8448 is at 7.172534 1.986750 0.253713 ESP Fit Center 8449 is at 7.321566 2.413561 -0.150380 ESP Fit Center 8450 is at 7.283583 2.835587 -0.150380 ESP Fit Center 8451 is at 7.170854 3.244049 -0.150380 ESP Fit Center 8452 is at 6.987004 3.625818 -0.150380 ESP Fit Center 8453 is at 6.737941 3.968624 -0.150380 ESP Fit Center 8454 is at 6.431669 4.261450 -0.150380 ESP Fit Center 8455 is at 6.078034 4.494882 -0.150380 ESP Fit Center 8456 is at 5.688401 4.661420 -0.150380 ESP Fit Center 8457 is at 5.275293 4.755709 -0.150380 ESP Fit Center 8458 is at 7.283583 1.991535 -0.150380 ESP Fit Center 8459 is at 7.358027 2.413561 -0.567135 ESP Fit Center 8460 is at 7.321566 2.830316 -0.567135 ESP Fit Center 8461 is at 7.213289 3.234409 -0.567135 ESP Fit Center 8462 is at 7.036488 3.613561 -0.567135 ESP Fit Center 8463 is at 6.796534 3.956251 -0.567135 ESP Fit Center 8464 is at 6.500717 4.252067 -0.567135 ESP Fit Center 8465 is at 6.158027 4.492022 -0.567135 ESP Fit Center 8466 is at 5.778875 4.668823 -0.567135 ESP Fit Center 8467 is at 5.374783 4.777099 -0.567135 ESP Fit Center 8468 is at 7.213289 1.592712 -0.567135 ESP Fit Center 8469 is at 7.321566 1.996805 -0.567135 ESP Fit Center 8470 is at 7.321566 2.413561 -0.983891 ESP Fit Center 8471 is at 7.283583 2.835587 -0.983891 ESP Fit Center 8472 is at 7.170854 3.244049 -0.983891 ESP Fit Center 8473 is at 6.987004 3.625818 -0.983891 ESP Fit Center 8474 is at 6.737941 3.968624 -0.983891 ESP Fit Center 8475 is at 6.431669 4.261450 -0.983891 ESP Fit Center 8476 is at 6.078034 4.494882 -0.983891 ESP Fit Center 8477 is at 5.688401 4.661420 -0.983891 ESP Fit Center 8478 is at 7.170854 1.583073 -0.983891 ESP Fit Center 8479 is at 7.283583 1.991535 -0.983891 ESP Fit Center 8480 is at 7.213289 2.413561 -1.387983 ESP Fit Center 8481 is at 7.172534 2.840372 -1.387983 ESP Fit Center 8482 is at 7.051740 3.251757 -1.387983 ESP Fit Center 8483 is at 6.855274 3.632848 -1.387983 ESP Fit Center 8484 is at 6.590237 3.969870 -1.387983 ESP Fit Center 8485 is at 6.266208 4.250643 -1.387983 ESP Fit Center 8486 is at 5.894897 4.465019 -1.387983 ESP Fit Center 8487 is at 7.172534 1.986750 -1.387983 ESP Fit Center 8488 is at 7.036488 2.413561 -1.767135 ESP Fit Center 8489 is at 6.993942 2.831952 -1.767135 ESP Fit Center 8490 is at 6.868045 3.233214 -1.767135 ESP Fit Center 8491 is at 6.663952 3.600919 -1.767135 ESP Fit Center 8492 is at 6.390018 3.920014 -1.767135 Entering OneElI... OneElI was handed 2147308425 working-precision words. Calculate electrostatic properties NBasis = 296 MinDer = 0 MaxDer = 0 NGrid = 8492 NMatD = 1 Requested accuracy = 0.1000D-05 PrtBox: NBox= 1 Levels= 1 BoxLen= 22.46 SMaxX= 17.70 Shift= 7.598790 5.534470 2.264277 Box 1 Number 0 centers from 1 to 98: ShPair: Thresh= 1.00D-06 NBox= 1 BxSize= 2.25D+01 RnKept= 1.24D+01 NSMCal= 4851 NSMKep= 2253 PrmmSu-InSpLW: IPartL= 0 NPrtUS= 12 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 11 NThAct= 12. PrSmSu: IncTry= 512 NBBP= 19132476 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 178739969 working-precision words and 2253 shell-pairs PRISM was handed 178739969 working-precision words and 2253 shell-pairs PRISM was handed 178739969 working-precision words and 2253 shell-pairs PRISM was handed 178739969 working-precision words and 2253 shell-pairs PRISM was handed 178739969 working-precision words and 2253 shell-pairs PRISM was handed 178739969 working-precision words and 2253 shell-pairs PRISM was handed 178739969 working-precision words and 2253 shell-pairs PRISM was handed 178739969 working-precision words and 2253 shell-pairs PRISM was handed 178739969 working-precision words and 2253 shell-pairs PRISM was handed 178739969 working-precision words and 2253 shell-pairs PRISM was handed 178739969 working-precision words and 2253 shell-pairs PRISM was handed 178739969 working-precision words and 2253 shell-pairs IPart= 7 NShTot= 1511576 NBatch= 1515 AvBLen= 997.7 PrsmSu-ThDecC: IPartSL= 7 0 NPrtUSL= 12 1 IThBeg= 0 IThEnd= 11 CPU= -1 GPU= -1 NThAct= 12. IPart= 6 NShTot= 1545544 NBatch= 1555 AvBLen= 993.9 PrsmSu-ThDecC: IPartSL= 6 0 NPrtUSL= 12 1 IThBeg= 0 IThEnd= 11 CPU= -1 GPU= -1 NThAct= 11. IPart= 5 NShTot= 1579512 NBatch= 1635 AvBLen= 966.1 PrsmSu-ThDecC: IPartSL= 5 0 NPrtUSL= 12 1 IThBeg= 0 IThEnd= 11 CPU= -1 GPU= -1 NThAct= 10. IPart= 0 NShTot= 1791812 NBatch= 1874 AvBLen= 956.1 PrsmSu-ThDecC: IPartSL= 0 0 NPrtUSL= 12 1 IThBeg= 0 IThEnd= 11 CPU= -1 GPU= -1 NThAct= 9. IPart= 11 NShTot= 1477608 NBatch= 1485 AvBLen= 995.0 PrsmSu-ThDecC: IPartSL= 11 0 NPrtUSL= 12 1 IThBeg= 0 IThEnd= 11 CPU= -1 GPU= -1 NThAct= 8. IPart= 9 NShTot= 1477608 NBatch= 1485 AvBLen= 995.0 PrsmSu-ThDecC: IPartSL= 9 0 NPrtUSL= 12 1 IThBeg= 0 IThEnd= 11 CPU= -1 GPU= -1 NThAct= 7. IPart= 10 NShTot= 1477608 NBatch= 1485 AvBLen= 995.0 PrsmSu-ThDecC: IPartSL= 10 0 NPrtUSL= 12 1 IThBeg= 0 IThEnd= 11 CPU= -1 GPU= -1 NThAct= 6. IPart= 8 NShTot= 1494592 NBatch= 1498 AvBLen= 997.7 PrsmSu-ThDecC: IPartSL= 8 0 NPrtUSL= 12 1 IThBeg= 0 IThEnd= 11 CPU= -1 GPU= -1 NThAct= 5. IPart= 4 NShTot= 1613480 NBatch= 1671 AvBLen= 965.6 PrsmSu-ThDecC: IPartSL= 4 0 NPrtUSL= 12 1 IThBeg= 0 IThEnd= 11 CPU= -1 GPU= -1 NThAct= 4. IPart= 3 NShTot= 1655940 NBatch= 1717 AvBLen= 964.4 PrsmSu-ThDecC: IPartSL= 3 0 NPrtUSL= 12 1 IThBeg= 0 IThEnd= 11 CPU= -1 GPU= -1 NThAct= 3. IPart= 1 NShTot= 1766336 NBatch= 1839 AvBLen= 960.5 PrsmSu-ThDecC: IPartSL= 1 0 NPrtUSL= 12 1 IThBeg= 0 IThEnd= 11 CPU= -1 GPU= -1 NThAct= 2. IPart= 2 NShTot= 1740860 NBatch= 1803 AvBLen= 965.5 PrsmSu-ThDecC: IPartSL= 2 0 NPrtUSL= 12 1 IThBeg= 0 IThEnd= 11 CPU= -1 GPU= -1 NThAct= 1. PrSmSu: NxtVal= 6145. 8461 points will be used for fitting atomic charges Fitting point charges to electrostatic potential Charges from ESP fit, RMS= 0.00148 RRMS= 0.07152: ESP charges: 1 1 C 0.456353 2 C -0.400391 3 O -0.727239 4 O -0.614564 5 C 0.957260 6 N -0.848666 7 C 0.864461 8 O -0.633945 9 N -0.217192 10 C 0.035328 11 C -0.408982 12 H 0.036606 13 H 0.110105 14 H 0.105415 15 H 0.415761 16 H 0.178055 17 C 0.286165 18 H 0.116525 19 H 0.465709 20 C -0.450356 21 C 0.515105 22 C -0.413291 23 C -0.014350 24 C -0.344809 25 H 0.211851 26 H 0.192983 27 H 0.133511 28 H 0.177060 29 N -0.926413 30 H 0.366885 31 H 0.375057 Sum of ESP charges = -0.00000 ESP charges with hydrogens summed into heavy atoms: 1 1 C 0.492959 2 C -0.068346 3 O -0.261530 4 O -0.614564 5 C 0.957260 6 N -0.432905 7 C 0.864461 8 O -0.633945 9 N -0.217192 10 C 0.213384 11 C -0.408982 17 C 0.286165 20 C -0.238505 21 C 0.515105 22 C -0.220309 23 C 0.119161 24 C -0.167749 29 N -0.184470 Charge= -0.00000 Dipole= -0.8334 6.3221 2.4591 Tot= 6.8346 ----------------------------------------------------------------- Electrostatic Properties (Atomic Units) ----------------------------------------------------------------- Center Electric -------- Electric Field -------- Potential X Y Z ----------------------------------------------------------------- 1 Atom -14.602402 2 Atom -14.717361 3 Atom -22.275648 4 Atom -22.341841 5 Atom -14.591163 6 Atom -18.285003 7 Atom -14.550601 8 Atom -22.336739 9 Atom -18.264902 10 Atom -14.648846 11 Atom -14.710615 12 Atom -1.096035 13 Atom -1.095089 14 Atom -1.090697 15 Atom -0.988399 16 Atom -1.059330 17 Atom -14.711617 18 Atom -1.094602 19 Atom -0.954170 20 Atom -14.738781 21 Atom -14.685610 22 Atom -14.741123 23 Atom -14.732576 24 Atom -14.747591 25 Atom -1.105158 26 Atom -1.108125 27 Atom -1.112538 28 Atom -1.122692 29 Atom -18.335685 30 Atom -1.036408 31 Atom -1.036700 32 Fit 0.049732 33 Fit 0.056455 34 Fit 0.002376 35 Fit 0.000442 36 Fit 0.015679 37 Fit 0.016073 38 Fit 0.015400 39 Fit 0.015192 40 Fit 0.015451 41 Fit 0.017517 42 Fit 0.016906 43 Fit 0.016209 44 Fit 0.015685 45 Fit 0.015311 46 Fit 0.018757 47 Fit 0.018745 48 Fit 0.017601 49 Fit 0.016219 50 Fit 0.015204 51 Fit 0.020125 52 Fit 0.016224 53 Fit 0.016256 54 Fit 0.016422 55 Fit 0.023581 56 Fit 0.017865 57 Fit 0.018443 58 Fit 0.025603 59 Fit 0.023175 60 Fit 0.028851 61 Fit 0.016901 62 Fit 0.013082 63 Fit 0.025883 64 Fit 0.020375 65 Fit 0.014815 66 Fit 0.035924 67 Fit 0.010029 68 Fit 0.008185 69 Fit 0.014289 70 Fit 0.025645 71 Fit 0.008479 72 Fit 0.003126 73 Fit 0.006111 74 Fit 0.015261 75 Fit 0.000055 76 Fit 0.001729 77 Fit 0.009931 78 Fit -0.002339 79 Fit -0.001633 80 Fit 0.005129 81 Fit 0.017010 82 Fit -0.005225 83 Fit -0.003712 84 Fit 0.003210 85 Fit 0.014940 86 Fit -0.005733 87 Fit -0.008246 88 Fit -0.005410 89 Fit 0.002040 90 Fit 0.013817 91 Fit -0.007239 92 Fit -0.011187 93 Fit -0.011079 94 Fit -0.006852 95 Fit 0.001287 96 Fit 0.013179 97 Fit -0.014569 98 Fit -0.015567 99 Fit -0.013173 100 Fit -0.007098 101 Fit 0.002511 102 Fit 0.015336 103 Fit -0.011003 104 Fit -0.019670 105 Fit -0.018699 106 Fit -0.014683 107 Fit -0.007489 108 Fit 0.002486 109 Fit 0.014345 110 Fit 0.020529 111 Fit -0.012326 112 Fit -0.015355 113 Fit -0.018262 114 Fit -0.022713 115 Fit -0.020111 116 Fit -0.014208 117 Fit -0.005483 118 Fit 0.004514 119 Fit 0.013064 120 Fit 0.015177 121 Fit 0.010186 122 Fit 0.005157 123 Fit 0.001199 124 Fit -0.002540 125 Fit -0.007307 126 Fit -0.012919 127 Fit -0.017295 128 Fit -0.020347 129 Fit -0.022460 130 Fit -0.023609 131 Fit -0.019714 132 Fit -0.012585 133 Fit -0.004589 134 Fit 0.000491 135 Fit 0.000314 136 Fit -0.003474 137 Fit -0.008038 138 Fit -0.012599 139 Fit -0.017404 140 Fit -0.021551 141 Fit -0.023924 142 Fit -0.022232 143 Fit -0.016665 144 Fit -0.011034 145 Fit -0.012196 146 Fit -0.017263 147 Fit -0.021890 148 Fit -0.018455 149 Fit -0.016605 150 Fit -0.023879 151 Fit -0.026638 152 Fit -0.019484 153 Fit -0.029468 154 Fit -0.034799 155 Fit -0.035113 156 Fit -0.020335 157 Fit -0.030924 158 Fit -0.038002 159 Fit -0.041704 160 Fit -0.042463 161 Fit -0.039810 162 Fit -0.019427 163 Fit -0.030822 164 Fit -0.039089 165 Fit -0.044252 166 Fit -0.047026 167 Fit -0.048077 168 Fit -0.047574 169 Fit -0.044732 170 Fit -0.018561 171 Fit -0.032044 172 Fit -0.041306 173 Fit -0.046983 174 Fit -0.050170 175 Fit -0.051836 176 Fit -0.052591 177 Fit -0.052587 178 Fit -0.051422 179 Fit -0.016436 180 Fit -0.032439 181 Fit -0.042645 182 Fit -0.048760 183 Fit -0.052234 184 Fit -0.054183 185 Fit -0.055381 186 Fit -0.056272 187 Fit -0.056992 188 Fit -0.057453 189 Fit -0.057296 190 Fit -0.020159 191 Fit -0.036535 192 Fit -0.046148 193 Fit -0.051622 194 Fit -0.054648 195 Fit -0.056391 196 Fit -0.057629 197 Fit -0.058810 198 Fit -0.060116 199 Fit -0.061558 200 Fit -0.063031 201 Fit -0.066416 202 Fit -0.018756 203 Fit -0.036633 204 Fit -0.046818 205 Fit -0.052528 206 Fit -0.055662 207 Fit -0.057477 208 Fit -0.058806 209 Fit -0.060138 210 Fit -0.061676 211 Fit -0.063412 212 Fit -0.065173 213 Fit -0.065369 214 Fit -0.063828 215 Fit -0.057533 216 Fit -0.032239 217 Fit -0.044420 218 Fit -0.051369 219 Fit -0.055228 220 Fit -0.057422 221 Fit -0.058911 222 Fit -0.060280 223 Fit -0.061778 224 Fit -0.063374 225 Fit -0.064779 226 Fit -0.062418 227 Fit -0.059599 228 Fit -0.052276 229 Fit -0.033062 230 Fit -0.044789 231 Fit -0.051576 232 Fit -0.055350 233 Fit -0.057535 234 Fit -0.059083 235 Fit -0.060489 236 Fit -0.061816 237 Fit -0.062717 238 Fit -0.058464 239 Fit -0.054538 240 Fit -0.046427 241 Fit -0.033221 242 Fit -0.019544 243 Fit -0.034470 244 Fit -0.044802 245 Fit -0.051100 246 Fit -0.054705 247 Fit -0.056837 248 Fit -0.058288 249 Fit -0.059318 250 Fit -0.059643 251 Fit -0.053916 252 Fit -0.048524 253 Fit -0.038543 254 Fit -0.014640 255 Fit -0.026820 256 Fit -0.038567 257 Fit -0.046896 258 Fit -0.051818 259 Fit -0.054488 260 Fit -0.055814 261 Fit -0.055888 262 Fit -0.048930 263 Fit -0.042118 264 Fit -0.030854 265 Fit -0.021239 266 Fit -0.031305 267 Fit -0.041026 268 Fit -0.047589 269 Fit -0.050843 270 Fit -0.051424 271 Fit -0.043467 272 Fit -0.034379 273 Fit -0.026408 274 Fit -0.030062 275 Fit -0.039537 276 Fit -0.045184 277 Fit -0.037303 278 Fit 0.009539 279 Fit 0.007033 280 Fit 0.011904 281 Fit 0.012655 282 Fit 0.007884 283 Fit 0.004679 284 Fit 0.017991 285 Fit 0.014623 286 Fit 0.009501 287 Fit 0.003918 288 Fit -0.002332 289 Fit -0.004366 290 Fit 0.001409 291 Fit -0.006738 292 Fit -0.008300 293 Fit -0.020333 294 Fit -0.025371 295 Fit -0.013818 296 Fit -0.005756 297 Fit 0.010802 298 Fit -0.016948 299 Fit -0.007237 300 Fit -0.000009 301 Fit 0.005213 302 Fit 0.007285 303 Fit -0.009320 304 Fit -0.009384 305 Fit -0.000889 306 Fit 0.002650 307 Fit -0.000722 308 Fit -0.006983 309 Fit -0.013489 310 Fit -0.003612 311 Fit 0.010782 312 Fit 0.013570 313 Fit 0.017922 314 Fit 0.017956 315 Fit 0.010559 316 Fit 0.004955 317 Fit 0.006668 318 Fit 0.024916 319 Fit 0.004391 320 Fit 0.001699 321 Fit 0.001241 322 Fit 0.004005 323 Fit 0.002660 324 Fit 0.002045 325 Fit 0.001194 326 Fit -0.000304 327 Fit -0.000087 328 Fit 0.002251 329 Fit 0.005212 330 Fit 0.006009 331 Fit 0.003651 332 Fit -0.001166 333 Fit -0.000621 334 Fit 0.000464 335 Fit 0.016894 336 Fit -0.002259 337 Fit -0.005948 338 Fit 0.008420 339 Fit 0.009620 340 Fit 0.012706 341 Fit -0.001208 342 Fit 0.005712 343 Fit -0.004010 344 Fit -0.008762 345 Fit -0.001888 346 Fit 0.001112 347 Fit 0.002950 348 Fit 0.004919 349 Fit 0.005013 350 Fit 0.001377 351 Fit -0.001058 352 Fit 0.000980 353 Fit 0.003016 354 Fit 0.000590 355 Fit -0.004076 356 Fit -0.005187 357 Fit -0.003881 358 Fit -0.001708 359 Fit -0.000998 360 Fit -0.002220 361 Fit -0.002282 362 Fit -0.004221 363 Fit -0.003679 364 Fit 0.022315 365 Fit 0.024091 366 Fit 0.023933 367 Fit 0.018498 368 Fit 0.017443 369 Fit 0.021117 370 Fit 0.010147 371 Fit 0.006861 372 Fit 0.010197 373 Fit 0.014247 374 Fit 0.017981 375 Fit 0.023253 376 Fit -0.000650 377 Fit 0.006253 378 Fit -0.002313 379 Fit 0.015693 380 Fit 0.006336 381 Fit -0.002784 382 Fit 0.012933 383 Fit 0.011202 384 Fit 0.008134 385 Fit 0.001537 386 Fit -0.009587 387 Fit -0.006870 388 Fit 0.008847 389 Fit 0.009256 390 Fit 0.003306 391 Fit -0.003906 392 Fit -0.001104 393 Fit 0.004379 394 Fit 0.004693 395 Fit -0.005980 396 Fit -0.016946 397 Fit -0.016924 398 Fit -0.005128 399 Fit -0.017367 400 Fit -0.025804 401 Fit -0.028220 402 Fit -0.025266 403 Fit -0.016745 404 Fit -0.021991 405 Fit -0.030218 406 Fit -0.034319 407 Fit -0.035275 408 Fit -0.033044 409 Fit -0.027017 410 Fit -0.016820 411 Fit -0.026225 412 Fit -0.033457 413 Fit -0.037737 414 Fit -0.039942 415 Fit -0.040345 416 Fit -0.038654 417 Fit -0.034177 418 Fit -0.026180 419 Fit -0.014604 420 Fit -0.015279 421 Fit -0.027534 422 Fit -0.035069 423 Fit -0.039674 424 Fit -0.042410 425 Fit -0.043791 426 Fit -0.043801 427 Fit -0.041943 428 Fit -0.037330 429 Fit -0.028883 430 Fit -0.015837 431 Fit -0.027511 432 Fit -0.035596 433 Fit -0.040506 434 Fit -0.043544 435 Fit -0.045410 436 Fit -0.046330 437 Fit -0.046106 438 Fit -0.044140 439 Fit -0.039462 440 Fit -0.030732 441 Fit -0.016265 442 Fit -0.023868 443 Fit -0.034195 444 Fit -0.040140 445 Fit -0.043737 446 Fit -0.046005 447 Fit -0.047400 448 Fit -0.047927 449 Fit -0.047177 450 Fit -0.044335 451 Fit -0.038129 452 Fit -0.026614 453 Fit -0.025231 454 Fit -0.035362 455 Fit -0.041117 456 Fit -0.044590 457 Fit -0.046795 458 Fit -0.048170 459 Fit -0.048697 460 Fit -0.047938 461 Fit -0.045029 462 Fit -0.038599 463 Fit -0.026446 464 Fit -0.031695 465 Fit -0.039007 466 Fit -0.043373 467 Fit -0.046095 468 Fit -0.047817 469 Fit -0.048699 470 Fit -0.048460 471 Fit -0.046385 472 Fit -0.041301 473 Fit -0.031410 474 Fit -0.013790 475 Fit -0.025256 476 Fit -0.034962 477 Fit -0.040919 478 Fit -0.044569 479 Fit -0.046802 480 Fit -0.047975 481 Fit -0.047908 482 Fit -0.045903 483 Fit -0.040768 484 Fit -0.030825 485 Fit -0.014024 486 Fit -0.019988 487 Fit -0.029943 488 Fit -0.037205 489 Fit -0.041956 490 Fit -0.044873 491 Fit -0.046412 492 Fit -0.046534 493 Fit -0.044653 494 Fit -0.039739 495 Fit -0.030609 496 Fit -0.016789 497 Fit -0.012140 498 Fit -0.021716 499 Fit -0.030479 500 Fit -0.037233 501 Fit -0.041602 502 Fit -0.043864 503 Fit -0.044047 504 Fit -0.041519 505 Fit -0.035268 506 Fit -0.024973 507 Fit -0.012738 508 Fit -0.011146 509 Fit -0.020677 510 Fit -0.029391 511 Fit -0.036035 512 Fit -0.039793 513 Fit -0.040347 514 Fit -0.037048 515 Fit -0.029423 516 Fit -0.019126 517 Fit -0.017026 518 Fit -0.020298 519 Fit -0.029220 520 Fit -0.034842 521 Fit -0.033014 522 Fit -0.024290 523 Fit -0.027523 524 Fit 0.022363 525 Fit 0.018855 526 Fit 0.021321 527 Fit 0.020019 528 Fit 0.018586 529 Fit 0.024546 530 Fit 0.021936 531 Fit 0.004342 532 Fit -0.000989 533 Fit -0.006269 534 Fit -0.007352 535 Fit -0.001108 536 Fit 0.005143 537 Fit 0.011081 538 Fit 0.003544 539 Fit -0.001486 540 Fit 0.000429 541 Fit 0.006392 542 Fit 0.010648 543 Fit 0.004357 544 Fit 0.014292 545 Fit 0.008855 546 Fit 0.016966 547 Fit 0.022402 548 Fit 0.019446 549 Fit 0.012567 550 Fit 0.006715 551 Fit 0.003993 552 Fit 0.011951 553 Fit 0.020337 554 Fit 0.027199 555 Fit 0.023506 556 Fit 0.017851 557 Fit 0.012683 558 Fit 0.005692 559 Fit -0.000062 560 Fit -0.000707 561 Fit 0.000403 562 Fit 0.008322 563 Fit 0.017330 564 Fit 0.011841 565 Fit 0.022516 566 Fit 0.009881 567 Fit -0.001345 568 Fit 0.005901 569 Fit -0.001176 570 Fit -0.008971 571 Fit 0.001289 572 Fit 0.002425 573 Fit -0.000428 574 Fit -0.003002 575 Fit -0.001913 576 Fit 0.000376 577 Fit 0.000502 578 Fit 0.003241 579 Fit 0.005745 580 Fit 0.000277 581 Fit 0.001151 582 Fit -0.004964 583 Fit -0.007746 584 Fit -0.006250 585 Fit -0.002838 586 Fit -0.001631 587 Fit -0.001694 588 Fit -0.004116 589 Fit -0.005478 590 Fit 0.004048 591 Fit 0.003574 592 Fit 0.001919 593 Fit 0.012489 594 Fit 0.006645 595 Fit -0.000699 596 Fit -0.013870 597 Fit -0.011083 598 Fit -0.007384 599 Fit -0.005908 600 Fit -0.003369 601 Fit 0.002610 602 Fit 0.009824 603 Fit -0.012448 604 Fit -0.009384 605 Fit -0.008170 606 Fit -0.004613 607 Fit 0.001507 608 Fit -0.004498 609 Fit -0.004587 610 Fit 0.029689 611 Fit 0.020949 612 Fit 0.011440 613 Fit -0.001012 614 Fit 0.039291 615 Fit 0.030276 616 Fit 0.022323 617 Fit 0.013726 618 Fit 0.002688 619 Fit -0.013367 620 Fit 0.052884 621 Fit 0.040418 622 Fit 0.031631 623 Fit 0.024168 624 Fit 0.016435 625 Fit 0.006926 626 Fit -0.006375 627 Fit 0.041960 628 Fit 0.033251 629 Fit 0.026131 630 Fit 0.019125 631 Fit 0.010911 632 Fit -0.000075 633 Fit -0.016173 634 Fit 0.039906 635 Fit 0.034001 636 Fit 0.027804 637 Fit 0.021572 638 Fit 0.014456 639 Fit 0.005249 640 Fit -0.007647 641 Fit 0.026806 642 Fit 0.024701 643 Fit 0.020058 644 Fit 0.013690 645 Fit 0.005060 646 Fit -0.006513 647 Fit -0.019918 648 Fit 0.007277 649 Fit 0.016038 650 Fit 0.018515 651 Fit 0.015578 652 Fit 0.009299 653 Fit 0.000761 654 Fit -0.006580 655 Fit -0.004946 656 Fit 0.004707 657 Fit 0.008593 658 Fit 0.007159 659 Fit 0.009445 660 Fit 0.012631 661 Fit 0.008848 662 Fit 0.003347 663 Fit 0.005257 664 Fit 0.008200 665 Fit 0.014934 666 Fit 0.014826 667 Fit 0.015460 668 Fit 0.015322 669 Fit 0.015060 670 Fit 0.014964 671 Fit 0.014753 672 Fit 0.015263 673 Fit 0.014949 674 Fit 0.014834 675 Fit 0.014777 676 Fit 0.014773 677 Fit 0.014674 678 Fit 0.014568 679 Fit 0.015407 680 Fit 0.014689 681 Fit 0.014318 682 Fit 0.014022 683 Fit 0.013858 684 Fit 0.013988 685 Fit 0.014379 686 Fit 0.014696 687 Fit 0.014731 688 Fit 0.015137 689 Fit 0.015092 690 Fit 0.014012 691 Fit 0.013266 692 Fit 0.012550 693 Fit 0.011946 694 Fit 0.011751 695 Fit 0.012252 696 Fit 0.013399 697 Fit 0.014641 698 Fit 0.015349 699 Fit 0.015647 700 Fit 0.013829 701 Fit 0.012396 702 Fit 0.011027 703 Fit 0.009610 704 Fit 0.008388 705 Fit 0.007863 706 Fit 0.008610 707 Fit 0.010821 708 Fit 0.013819 709 Fit 0.016253 710 Fit 0.017302 711 Fit 0.014846 712 Fit 0.012119 713 Fit 0.009720 714 Fit 0.007137 715 Fit 0.004444 716 Fit 0.002178 717 Fit 0.001381 718 Fit 0.003318 719 Fit 0.008448 720 Fit 0.015101 721 Fit 0.019888 722 Fit 0.021043 723 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NATURE'S PEACE WILL FLOW INTO YOU AS SUNSHINE FLOWS INTO TREES. THE WINDS WILL BLOW THEIR OWN FRESHNESS INTO YOU, AND CARES WILL DROP OFF LIKE AUTUMN LEAVES. -- JOHN MUIR Job cpu time: 0 days 3 hours 22 minutes 6.2 seconds. Elapsed time: 0 days 0 hours 17 minutes 47.5 seconds. File lengths (MBytes): RWF= 60 Int= 0 D2E= 0 Chk= 8 Scr= 1 Normal termination of Gaussian 16 at Tue May 7 15:30:19 2024.