Entering Gaussian System, Link 0=g03 Initial command: /usr2/g03/l1.exe /charolais/data/milo/scratch/Gau-9682.inp -scrdir=/charolais/data/milo/scratch/ Entering Link 1 = /usr2/g03/l1.exe PID= 9683. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the 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 03, Revision C.02, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Wallingford CT, 2004. ****************************************** Gaussian 03: IA64L-G03RevC.02 12-Jun-2004 17-Jan-2007 ****************************************** %mem=1gb %nproc=4 Will use up to 4 processors via shared memory. %chk=temp.chk --------------------------------- #t b3lyp/6-31g* opt=(gdiis,loose) --------------------------------- ----------- niacin_3552 ----------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.6163 -1.1514 -0.0565 C -0.2088 -1.1328 -0.0625 C -2.306 0.0719 -0.0356 C -0.25 1.2748 -0.0152 C 0.5189 0.0839 -0.0356 C 1.9088 0.1079 -0.0205 N -1.6067 1.2324 -0.0176 O 2.5434 1.0689 0.4031 O 2.582 -0.8335 -0.417 H -2.1287 -2.0369 -0.0645 H 0.2759 -2.0341 -0.0752 H -3.3262 0.0962 -0.0332 H 0.1895 2.1992 -0.0051 H 3.4241 1.0534 0.4355 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4076 estimate D2E/DX2 ! ! R2 R(1,3) 1.4045 estimate D2E/DX2 ! ! R3 R(1,10) 1.0231 estimate D2E/DX2 ! ! R4 R(2,5) 1.418 estimate D2E/DX2 ! ! R5 R(2,11) 1.0234 estimate D2E/DX2 ! ! R6 R(3,7) 1.355 estimate D2E/DX2 ! ! R7 R(3,12) 1.0205 estimate D2E/DX2 ! ! R8 R(4,5) 1.4177 estimate D2E/DX2 ! ! R9 R(4,7) 1.3574 estimate D2E/DX2 ! ! R10 R(4,13) 1.0236 estimate D2E/DX2 ! ! R11 R(5,6) 1.3902 estimate D2E/DX2 ! ! R12 R(6,8) 1.2271 estimate D2E/DX2 ! ! R13 R(6,9) 1.2234 estimate D2E/DX2 ! ! R14 R(8,14) 0.8814 estimate D2E/DX2 ! ! A1 A(2,1,3) 118.6577 estimate D2E/DX2 ! ! A2 A(2,1,10) 120.8096 estimate D2E/DX2 ! ! A3 A(3,1,10) 120.5325 estimate D2E/DX2 ! ! A4 A(1,2,5) 121.6284 estimate D2E/DX2 ! ! A5 A(1,2,11) 117.5142 estimate D2E/DX2 ! ! A6 A(5,2,11) 120.8531 estimate D2E/DX2 ! ! A7 A(1,3,7) 119.5196 estimate D2E/DX2 ! ! A8 A(1,3,12) 120.7773 estimate D2E/DX2 ! ! A9 A(7,3,12) 119.703 estimate D2E/DX2 ! ! A10 A(5,4,7) 121.0528 estimate D2E/DX2 ! ! A11 A(5,4,13) 121.7276 estimate D2E/DX2 ! ! A12 A(7,4,13) 117.2181 estimate D2E/DX2 ! ! A13 A(2,5,4) 116.2779 estimate D2E/DX2 ! ! A14 A(2,5,6) 121.878 estimate D2E/DX2 ! ! A15 A(4,5,6) 121.8426 estimate D2E/DX2 ! ! A16 A(5,6,8) 122.2988 estimate D2E/DX2 ! ! A17 A(5,6,9) 122.2329 estimate D2E/DX2 ! ! A18 A(8,6,9) 115.4648 estimate D2E/DX2 ! ! A19 A(3,7,4) 122.8609 estimate D2E/DX2 ! ! A20 A(6,8,14) 121.0415 estimate D2E/DX2 ! ! D1 D(3,1,2,5) 0.5889 estimate D2E/DX2 ! ! D2 D(3,1,2,11) 179.8363 estimate D2E/DX2 ! ! D3 D(10,1,2,5) -179.2402 estimate D2E/DX2 ! ! D4 D(10,1,2,11) 0.0072 estimate D2E/DX2 ! ! D5 D(2,1,3,7) -0.2042 estimate D2E/DX2 ! ! D6 D(2,1,3,12) 179.8367 estimate D2E/DX2 ! ! D7 D(10,1,3,7) 179.6253 estimate D2E/DX2 ! ! D8 D(10,1,3,12) -0.3337 estimate D2E/DX2 ! ! D9 D(1,2,5,4) -0.5736 estimate D2E/DX2 ! ! D10 D(1,2,5,6) 178.9866 estimate D2E/DX2 ! ! D11 D(11,2,5,4) -179.796 estimate D2E/DX2 ! ! D12 D(11,2,5,6) -0.2358 estimate D2E/DX2 ! ! D13 D(1,3,7,4) -0.1778 estimate D2E/DX2 ! ! D14 D(12,3,7,4) 179.7817 estimate D2E/DX2 ! ! D15 D(7,4,5,2) 0.1905 estimate D2E/DX2 ! ! D16 D(7,4,5,6) -179.3699 estimate D2E/DX2 ! ! D17 D(13,4,5,2) -179.3497 estimate D2E/DX2 ! ! D18 D(13,4,5,6) 1.0899 estimate D2E/DX2 ! ! D19 D(5,4,7,3) 0.1827 estimate D2E/DX2 ! ! D20 D(13,4,7,3) 179.743 estimate D2E/DX2 ! ! D21 D(2,5,6,8) -157.217 estimate D2E/DX2 ! ! D22 D(2,5,6,9) 22.0629 estimate D2E/DX2 ! ! D23 D(4,5,6,8) 22.3188 estimate D2E/DX2 ! ! D24 D(4,5,6,9) -158.4012 estimate D2E/DX2 ! ! D25 D(5,6,8,14) 177.4771 estimate D2E/DX2 ! ! D26 D(9,6,8,14) -1.8483 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Number of steps in this run= 70 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407636 0.000000 3 C 1.404488 2.418734 0.000000 4 C 2.784767 2.408417 2.382125 0.000000 5 C 2.466877 1.417967 2.824925 1.417697 0.000000 6 C 3.743456 2.454655 4.214981 2.453997 1.390189 7 N 2.384137 2.747783 1.355029 1.357365 2.416103 8 O 4.737517 3.555119 4.970226 2.832040 2.293749 9 O 4.225724 2.829102 4.985756 3.553392 2.289863 10 H 1.023097 2.122126 2.116438 3.807795 3.392405 11 H 2.088044 1.023444 3.332118 3.350969 2.132262 12 H 2.116792 3.351042 1.020492 3.294302 3.845120 13 H 3.806583 3.356212 3.279307 1.023610 2.141011 14 H 5.523481 4.269126 5.832609 3.708256 3.098718 6 7 8 9 10 6 C 0.000000 7 N 3.690969 0.000000 8 O 1.227060 4.174572 0.000000 9 O 1.223374 4.687502 2.071999 0.000000 10 H 4.572036 3.311043 5.629668 4.874743 0.000000 11 H 2.693978 3.770613 3.872846 2.622282 2.404625 12 H 5.235028 2.061037 5.965627 5.993202 2.446447 13 H 2.707354 2.039900 2.642925 3.884712 4.829298 14 H 1.843377 5.054334 0.881432 2.235236 6.374444 11 12 13 14 11 H 0.000000 12 H 4.185101 0.000000 13 H 4.234762 4.096773 0.000000 14 H 4.438990 6.833920 3.459714 0.000000 Framework group C1[X(C6H5NO2)] Deg. of freedom 36 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.936023 1.127660 -0.125879 2 6 0 -0.529704 1.185444 -0.106782 3 6 0 -2.560373 -0.124751 -0.006549 4 6 0 -0.444135 -1.209562 0.132173 5 6 0 0.261002 0.014914 0.016812 6 6 0 1.650327 0.063903 0.015465 7 7 0 -1.801093 -1.240028 0.118980 8 8 0 2.340267 -0.905021 -0.285937 9 8 0 2.267671 1.080354 0.302446 10 1 0 -2.494140 1.979112 -0.227191 11 1 0 -0.093080 2.106614 -0.197564 12 1 0 -3.577766 -0.203866 -0.013964 13 1 0 0.043255 -2.103743 0.235458 14 1 0 3.219316 -0.846234 -0.313111 --------------------------------------------------------------------- Rotational constants (GHZ): 4.1962808 1.2277200 0.9633913 145 basis functions, 272 primitive gaussians, 145 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 413.1373341106 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 Big=F Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Initial guess orbital symmetries: 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) 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) The electronic state of the initial guess is 1-A. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -436.796823675 A.U. after 15 cycles Convg = 0.6329D-08 -V/T = 2.0070 S**2 = 0.0000 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.19990 -19.11027 -14.33947 -10.31172 -10.23746 Alpha occ. eigenvalues -- -10.23568 -10.21857 -10.21689 -10.20682 -1.16893 Alpha occ. eigenvalues -- -1.00260 -0.93983 -0.82355 -0.79237 -0.72252 Alpha occ. eigenvalues -- -0.65564 -0.64037 -0.55967 -0.53446 -0.49957 Alpha occ. eigenvalues -- -0.48182 -0.47189 -0.46417 -0.41419 -0.40200 Alpha occ. eigenvalues -- -0.39905 -0.37881 -0.31757 -0.28792 -0.27637 Alpha occ. eigenvalues -- -0.26312 -0.24702 Alpha virt. eigenvalues -- -0.06093 -0.03300 0.05437 0.08875 0.12079 Alpha virt. eigenvalues -- 0.14978 0.16005 0.16346 0.18798 0.23160 Alpha virt. eigenvalues -- 0.27052 0.27459 0.28740 0.32234 0.36719 Alpha virt. eigenvalues -- 0.41217 0.43944 0.46857 0.49393 0.53834 Alpha virt. eigenvalues -- 0.55075 0.55788 0.58070 0.58677 0.58779 Alpha virt. eigenvalues -- 0.59576 0.62114 0.62680 0.64300 0.66211 Alpha virt. eigenvalues -- 0.69064 0.72801 0.73964 0.82781 0.84576 Alpha virt. eigenvalues -- 0.85336 0.85361 0.87174 0.88184 0.88759 Alpha virt. eigenvalues -- 0.91820 0.93513 0.94647 0.97052 0.99263 Alpha virt. eigenvalues -- 1.01484 1.03294 1.05834 1.07735 1.14619 Alpha virt. eigenvalues -- 1.18150 1.18397 1.21549 1.25976 1.27776 Alpha virt. eigenvalues -- 1.35507 1.40733 1.42734 1.43849 1.46687 Alpha virt. eigenvalues -- 1.47301 1.47531 1.51326 1.53404 1.66941 Alpha virt. eigenvalues -- 1.70317 1.71960 1.79105 1.80602 1.81487 Alpha virt. eigenvalues -- 1.83108 1.84400 1.89559 1.92609 1.99368 Alpha virt. eigenvalues -- 2.03395 2.04520 2.06611 2.10014 2.11783 Alpha virt. eigenvalues -- 2.14347 2.15520 2.18687 2.24934 2.29130 Alpha virt. eigenvalues -- 2.30543 2.32342 2.41148 2.49203 2.52909 Alpha virt. eigenvalues -- 2.55216 2.61887 2.66430 2.66687 2.71747 Alpha virt. eigenvalues -- 2.73893 2.74938 2.80507 2.88574 2.94132 Alpha virt. eigenvalues -- 2.97387 3.15341 3.28080 3.42544 3.89555 Alpha virt. eigenvalues -- 4.03589 4.08830 4.11063 4.22064 4.28722 Alpha virt. eigenvalues -- 4.36651 4.41590 4.67794 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 C -0.149072 2 C -0.108221 3 C 0.072264 4 C 0.038464 5 C 0.081081 6 C 0.438383 7 N -0.435545 8 O -0.484816 9 O -0.506463 10 H 0.142076 11 H 0.167642 12 H 0.159130 13 H 0.166669 14 H 0.418407 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.006996 2 C 0.059422 3 C 0.231395 4 C 0.205133 5 C 0.081081 6 C 0.438383 7 N -0.435545 8 O -0.066409 9 O -0.506463 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 Sum of Mulliken charges= -0.00000 Electronic spatial extent (au): = 1128.6214 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2748 Y= -0.0858 Z= -0.8552 Tot= 0.9023 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Internal Forces: Max 0.146537923 RMS 0.031799515 Step number 1 out of a maximum of 70 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- first step. Eigenvalues --- 0.01873 0.01917 0.01972 0.01990 0.02008 Eigenvalues --- 0.02016 0.02113 0.02211 0.02219 0.02756 Eigenvalues --- 0.03979 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.22000 0.23225 0.23445 0.24999 Eigenvalues --- 0.24999 0.25000 0.40297 0.41316 0.43520 Eigenvalues --- 0.43767 0.43793 0.43848 0.44260 0.44380 Eigenvalues --- 0.47286 0.51630 0.53135 0.76488 0.92323 Eigenvalues --- 0.939041000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Quadratic step=5.839D-01 exceeds max=3.000D-01 adjusted using Lamda=-2.797D-01. Angle between NR and scaled steps= 23.37 degrees. Angle between quadratic step and forces= 18.41 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03779612 RMS(Int)= 0.00120446 Iteration 2 RMS(Cart)= 0.00192643 RMS(Int)= 0.00002662 Iteration 3 RMS(Cart)= 0.00000368 RMS(Int)= 0.00002646 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002646 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66005 -0.01885 0.00000 -0.02536 -0.02539 2.63466 R2 2.65410 -0.00176 0.00000 -0.00232 -0.00233 2.65177 R3 1.93337 0.05201 0.00000 0.07242 0.07242 2.00579 R4 2.67957 -0.01967 0.00000 -0.02718 -0.02721 2.65236 R5 1.93403 0.05137 0.00000 0.07158 0.07158 2.00560 R6 2.56063 -0.02050 0.00000 -0.02556 -0.02554 2.53510 R7 1.92845 0.05522 0.00000 0.07645 0.07645 2.00490 R8 2.67906 -0.00581 0.00000 -0.00835 -0.00834 2.67072 R9 2.56505 -0.02561 0.00000 -0.03207 -0.03203 2.53302 R10 1.93434 0.05160 0.00000 0.07193 0.07193 2.00627 R11 2.62708 0.06910 0.00000 0.09181 0.09181 2.71889 R12 2.31881 0.14654 0.00000 0.12181 0.12181 2.44062 R13 2.31184 0.03397 0.00000 0.02787 0.02787 2.33971 R14 1.66567 0.11308 0.00000 0.10825 0.10825 1.77392 A1 2.07097 -0.00088 0.00000 -0.00078 -0.00083 2.07014 A2 2.10853 -0.00165 0.00000 -0.00436 -0.00434 2.10419 A3 2.10369 0.00253 0.00000 0.00514 0.00517 2.10886 A4 2.12282 -0.01264 0.00000 -0.02358 -0.02364 2.09917 A5 2.05101 0.01282 0.00000 0.02659 0.02662 2.07763 A6 2.10929 -0.00018 0.00000 -0.00299 -0.00296 2.10633 A7 2.08601 0.01788 0.00000 0.03484 0.03485 2.12086 A8 2.10796 -0.00235 0.00000 -0.00242 -0.00243 2.10554 A9 2.08921 -0.01554 0.00000 -0.03242 -0.03242 2.05679 A10 2.11277 0.01380 0.00000 0.02623 0.02627 2.13904 A11 2.12455 -0.00551 0.00000 -0.00995 -0.00997 2.11457 A12 2.04584 -0.00829 0.00000 -0.01628 -0.01630 2.02955 A13 2.02943 0.00591 0.00000 0.01166 0.01164 2.04107 A14 2.12717 -0.00909 0.00000 -0.01742 -0.01741 2.10977 A15 2.12655 0.00319 0.00000 0.00577 0.00578 2.13233 A16 2.13452 -0.04291 0.00000 -0.08100 -0.08101 2.05351 A17 2.13337 -0.00791 0.00000 -0.01494 -0.01494 2.11843 A18 2.01524 0.05084 0.00000 0.09598 0.09598 2.11122 A19 2.14433 -0.02408 0.00000 -0.04836 -0.04828 2.09605 A20 2.11257 -0.03402 0.00000 -0.07736 -0.07736 2.03521 D1 0.01028 -0.00015 0.00000 -0.00048 -0.00047 0.00981 D2 3.13874 0.00026 0.00000 0.00092 0.00092 3.13966 D3 -3.12833 -0.00020 0.00000 -0.00066 -0.00065 -3.12898 D4 0.00013 0.00020 0.00000 0.00074 0.00075 0.00087 D5 -0.00356 0.00015 0.00000 0.00054 0.00056 -0.00300 D6 3.13874 0.00019 0.00000 0.00063 0.00064 3.13939 D7 3.13505 0.00019 0.00000 0.00070 0.00072 3.13577 D8 -0.00582 0.00023 0.00000 0.00080 0.00080 -0.00502 D9 -0.01001 0.00016 0.00000 0.00056 0.00055 -0.00946 D10 3.12391 0.00081 0.00000 0.00268 0.00265 3.12655 D11 -3.13803 -0.00035 0.00000 -0.00110 -0.00109 -3.13912 D12 -0.00412 0.00030 0.00000 0.00102 0.00102 -0.00310 D13 -0.00310 -0.00027 0.00000 -0.00090 -0.00090 -0.00400 D14 3.13778 -0.00031 0.00000 -0.00098 -0.00097 3.13682 D15 0.00332 -0.00025 0.00000 -0.00083 -0.00085 0.00248 D16 -3.13060 -0.00083 0.00000 -0.00284 -0.00287 -3.13346 D17 -3.13024 -0.00000 0.00000 0.00000 -0.00000 -3.13024 D18 0.01902 -0.00059 0.00000 -0.00200 -0.00202 0.01700 D19 0.00319 0.00033 0.00000 0.00107 0.00106 0.00425 D20 3.13711 0.00010 0.00000 0.00029 0.00027 3.13738 D21 -2.74396 -0.00322 0.00000 -0.01054 -0.01049 -2.75445 D22 0.38507 -0.00165 0.00000 -0.00558 -0.00560 0.37947 D23 0.38954 -0.00253 0.00000 -0.00829 -0.00826 0.38127 D24 -2.76462 -0.00096 0.00000 -0.00333 -0.00337 -2.76800 D25 3.09756 0.00201 0.00000 0.00652 0.00659 3.10415 D26 -0.03226 0.00088 0.00000 0.00253 0.00246 -0.02980 Item Value Threshold Converged? Maximum Force 0.146538 0.002500 NO RMS Force 0.031800 0.001667 NO Maximum Displacement 0.121171 0.010000 NO RMS Displacement 0.037523 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394200 0.000000 3 C 1.403254 2.405527 0.000000 4 C 2.747424 2.401059 2.323726 0.000000 5 C 2.426276 1.403568 2.773821 1.413285 0.000000 6 C 3.747150 2.472450 4.212410 2.496589 1.438773 7 N 2.395181 2.773292 1.341515 1.340414 2.415163 8 O 4.740745 3.594705 4.933357 2.826308 2.337347 9 O 4.222881 2.839765 4.982279 3.598022 2.336241 10 H 1.061419 2.138986 2.149959 3.808581 3.390814 11 H 2.122899 1.061320 3.365707 3.377174 2.148655 12 H 2.147592 3.374327 1.060949 3.270614 3.834462 13 H 3.808000 3.378886 3.260274 1.061672 2.162660 14 H 5.571498 4.344374 5.848844 3.759235 3.182714 6 7 8 9 10 6 C 0.000000 7 N 3.731691 0.000000 8 O 1.291521 4.154603 0.000000 9 O 1.238122 4.731940 2.201455 0.000000 10 H 4.607847 3.352263 5.677885 4.894641 0.000000 11 H 2.702871 3.834432 3.935495 2.601978 2.449099 12 H 5.272849 2.062734 5.962710 6.029330 2.487883 13 H 2.746223 2.045535 2.593099 3.936443 4.868741 14 H 1.906634 5.091094 0.938715 2.359656 6.464141 11 12 13 14 11 H 0.000000 12 H 4.253194 0.000000 13 H 4.283261 4.104167 0.000000 14 H 4.521114 6.885872 3.467973 0.000000 Framework group C1[X(C6H5NO2)] Deg. of freedom 36 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.921809 1.127348 0.134536 2 6 0 0.529549 1.198349 0.115483 3 6 0 2.532346 -0.129584 0.006121 4 6 0 0.468993 -1.188280 -0.140290 5 6 0 -0.236776 0.030019 -0.017758 6 6 0 -1.674449 0.086186 -0.020508 7 7 0 1.807919 -1.250506 -0.129527 8 8 0 -2.317044 -0.989748 0.291684 9 8 0 -2.278295 1.129380 -0.303466 10 1 0 2.505560 2.006722 0.246546 11 1 0 0.060606 2.145351 0.213868 12 1 0 3.589350 -0.220625 0.014414 13 1 0 -0.043624 -2.110908 -0.254871 14 1 0 -3.253443 -0.928283 0.315478 --------------------------------------------------------------------- Rotational constants (GHZ): 4.0249067 1.2316475 0.9571758 145 basis functions, 272 primitive gaussians, 145 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 409.6053379261 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -436.843028000 A.U. after 15 cycles Convg = 0.9940D-08 -V/T = 2.0085 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.048876227 RMS 0.011508686 Step number 2 out of a maximum of 70 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.70D-01 RLast= 3.00D-01 DXMaxT set to 4.24D-01 Eigenvalues --- 0.01873 0.01918 0.01972 0.01989 0.02008 Eigenvalues --- 0.02015 0.02111 0.02207 0.02219 0.02803 Eigenvalues --- 0.03979 0.15636 0.15999 0.16000 0.16000 Eigenvalues --- 0.16043 0.21999 0.23181 0.23424 0.24671 Eigenvalues --- 0.25000 0.27149 0.40119 0.41432 0.43434 Eigenvalues --- 0.43772 0.43822 0.44087 0.44167 0.45309 Eigenvalues --- 0.46582 0.52103 0.53079 0.73310 0.86057 Eigenvalues --- 1.000601000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 DIIS coeff's: 1.53825 -0.53825 Cosine: 1.000 > 0.970 Length: 1.000 GDIIS step was calculated using 2 of the last 2 vectors. Iteration 1 RMS(Cart)= 0.05647865 RMS(Int)= 0.00346503 Iteration 2 RMS(Cart)= 0.00462035 RMS(Int)= 0.00016401 Iteration 3 RMS(Cart)= 0.00001984 RMS(Int)= 0.00016315 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00016315 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.63466 -0.00504 -0.01367 0.00386 -0.00985 2.62480 R2 2.65177 -0.00288 -0.00125 -0.00786 -0.00913 2.64264 R3 2.00579 0.01801 0.03898 0.00407 0.04305 2.04884 R4 2.65236 -0.00607 -0.01465 0.00123 -0.01343 2.63892 R5 2.00560 0.01786 0.03853 0.00427 0.04280 2.04840 R6 2.53510 -0.00506 -0.01375 0.00428 -0.00944 2.52565 R7 2.00490 0.01978 0.04115 0.00659 0.04774 2.05264 R8 2.67072 -0.00522 -0.00449 -0.01207 -0.01653 2.65419 R9 2.53302 -0.00706 -0.01724 0.00327 -0.01393 2.51909 R10 2.00627 0.01847 0.03871 0.00617 0.04489 2.05115 R11 2.71889 0.02896 0.04942 0.02155 0.07097 2.78985 R12 2.44062 0.04888 0.06557 0.00398 0.06954 2.51016 R13 2.33971 -0.01609 0.01500 -0.04401 -0.02901 2.31071 R14 1.77392 0.03365 0.05827 -0.00481 0.05345 1.82737 A1 2.07014 -0.00064 -0.00045 -0.00222 -0.00272 2.06742 A2 2.10419 0.00023 -0.00233 0.00691 0.00460 2.10879 A3 2.10886 0.00042 0.00278 -0.00468 -0.00188 2.10698 A4 2.09917 -0.00631 -0.01273 -0.01447 -0.02733 2.07184 A5 2.07763 0.00777 0.01433 0.03075 0.04503 2.12266 A6 2.10633 -0.00145 -0.00159 -0.01606 -0.01769 2.08864 A7 2.12086 0.00892 0.01876 0.02068 0.03946 2.16032 A8 2.10554 -0.00150 -0.00131 -0.00309 -0.00441 2.10113 A9 2.05679 -0.00742 -0.01745 -0.01759 -0.03505 2.02174 A10 2.13904 0.00578 0.01414 0.00783 0.02205 2.16108 A11 2.11457 -0.00366 -0.00537 -0.01580 -0.02121 2.09336 A12 2.02955 -0.00212 -0.00877 0.00793 -0.00089 2.02866 A13 2.04107 0.00402 0.00627 0.01269 0.01884 2.05992 A14 2.10977 -0.00569 -0.00937 -0.01649 -0.02598 2.08379 A15 2.13233 0.00168 0.00311 0.00394 0.00691 2.13924 A16 2.05351 -0.01912 -0.04360 -0.03049 -0.07415 1.97936 A17 2.11843 0.00713 -0.00804 0.05997 0.05187 2.17030 A18 2.11122 0.01199 0.05166 -0.02937 0.02224 2.13346 A19 2.09605 -0.01177 -0.02599 -0.02451 -0.05036 2.04569 A20 2.03521 -0.02677 -0.04164 -0.14794 -0.18958 1.84563 D1 0.00981 -0.00010 -0.00025 -0.00440 -0.00458 0.00523 D2 3.13966 0.00029 0.00050 0.01711 0.01790 -3.12563 D3 -3.12898 -0.00016 -0.00035 -0.00840 -0.00866 -3.13764 D4 0.00087 0.00022 0.00040 0.01311 0.01381 0.01468 D5 -0.00300 0.00014 0.00030 0.00616 0.00679 0.00378 D6 3.13939 0.00014 0.00035 0.00515 0.00560 -3.13820 D7 3.13577 0.00020 0.00039 0.01019 0.01088 -3.13653 D8 -0.00502 0.00020 0.00043 0.00918 0.00969 0.00467 D9 -0.00946 0.00010 0.00029 0.00534 0.00545 -0.00402 D10 3.12655 0.00068 0.00143 0.03294 0.03394 -3.12269 D11 -3.13912 -0.00035 -0.00058 -0.01685 -0.01701 3.12706 D12 -0.00310 0.00023 0.00055 0.01076 0.01148 0.00838 D13 -0.00400 -0.00023 -0.00048 -0.00916 -0.00965 -0.01365 D14 3.13682 -0.00022 -0.00052 -0.00817 -0.00850 3.12831 D15 0.00248 -0.00019 -0.00046 -0.00844 -0.00891 -0.00643 D16 -3.13346 -0.00076 -0.00154 -0.03636 -0.03825 3.11147 D17 -3.13024 -0.00004 -0.00000 -0.00312 -0.00312 -3.13336 D18 0.01700 -0.00060 -0.00109 -0.03104 -0.03246 -0.01546 D19 0.00425 0.00026 0.00057 0.01043 0.01075 0.01500 D20 3.13738 0.00010 0.00014 0.00524 0.00505 -3.14076 D21 -2.75445 -0.00264 -0.00565 -0.10601 -0.11148 -2.86593 D22 0.37947 -0.00182 -0.00302 -0.08888 -0.09164 0.28782 D23 0.38127 -0.00202 -0.00445 -0.07691 -0.08161 0.29966 D24 -2.76800 -0.00121 -0.00181 -0.05978 -0.06177 -2.82977 D25 3.10415 0.00178 0.00355 0.04283 0.04629 -3.13274 D26 -0.02980 0.00099 0.00132 0.02536 0.02677 -0.00302 Item Value Threshold Converged? Maximum Force 0.048876 0.002500 NO RMS Force 0.011509 0.001667 NO Maximum Displacement 0.244288 0.010000 NO RMS Displacement 0.058100 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388987 0.000000 3 C 1.398422 2.394954 0.000000 4 C 2.723663 2.401235 2.278722 0.000000 5 C 2.396413 1.396459 2.726070 1.404538 0.000000 6 C 3.747841 2.480578 4.202137 2.526809 1.476327 7 N 2.412484 2.805443 1.336519 1.333044 2.415366 8 O 4.731703 3.612979 4.879008 2.783582 2.345676 9 O 4.254835 2.876746 4.999271 3.637994 2.389943 10 H 1.084200 2.155945 2.163370 3.807081 3.389337 11 H 2.164019 1.083968 3.393563 3.388651 2.150273 12 H 2.161505 3.386453 1.086212 3.245413 3.811873 13 H 3.808823 3.390514 3.248205 1.085424 2.161633 14 H 5.525558 4.304962 5.787462 3.734335 3.156595 6 7 8 9 10 6 C 0.000000 7 N 3.765615 0.000000 8 O 1.328320 4.111593 0.000000 9 O 1.222773 4.785841 2.234383 0.000000 10 H 4.632965 3.382103 5.707154 4.951344 0.000000 11 H 2.679829 3.889223 3.958474 2.596055 2.512888 12 H 5.287762 2.057064 5.928434 6.072840 2.501732 13 H 2.757831 2.057745 2.487431 3.952711 4.891876 14 H 1.843016 5.065544 0.967000 2.245417 6.447915 11 12 13 14 11 H 0.000000 12 H 4.306980 0.000000 13 H 4.294753 4.108808 0.000000 14 H 4.455862 6.850300 3.414379 0.000000 Framework group C1[X(C6H5NO2)] Deg. of freedom 36 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.915031 1.138580 -0.100199 2 6 0 -0.528418 1.219626 -0.104504 3 6 0 -2.508382 -0.123092 0.007977 4 6 0 -0.487794 -1.172935 0.095321 5 6 0 0.212757 0.040091 -0.007261 6 6 0 1.687251 0.110537 0.013832 7 7 0 -1.817714 -1.262555 0.112299 8 8 0 2.274821 -1.056533 -0.225215 9 8 0 2.326175 1.128297 0.239917 10 1 0 -2.524013 2.032243 -0.177646 11 1 0 -0.015021 2.171969 -0.171241 12 1 0 -3.589972 -0.223124 0.011335 13 1 0 0.057203 -2.107769 0.180231 14 1 0 3.225531 -0.886379 -0.177380 --------------------------------------------------------------------- Rotational constants (GHZ): 3.9719325 1.2373812 0.9519594 145 basis functions, 272 primitive gaussians, 145 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 408.6959856223 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -436.855242449 A.U. after 15 cycles Convg = 0.6079D-08 -V/T = 2.0090 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.021999692 RMS 0.003473408 Step number 3 out of a maximum of 70 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.13D+00 RLast= 3.42D-01 DXMaxT set to 6.00D-01 Eigenvalues --- 0.01875 0.01922 0.01970 0.01991 0.02008 Eigenvalues --- 0.02016 0.02110 0.02132 0.02204 0.02793 Eigenvalues --- 0.03967 0.15760 0.15999 0.16000 0.16019 Eigenvalues --- 0.16591 0.21985 0.23232 0.23544 0.24723 Eigenvalues --- 0.25073 0.27367 0.39769 0.40615 0.42062 Eigenvalues --- 0.43635 0.43786 0.43829 0.44133 0.44672 Eigenvalues --- 0.46208 0.52898 0.53574 0.67449 0.84160 Eigenvalues --- 1.009041000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 DIIS coeff's: 0.97811 0.14912 -0.12723 Cosine: 0.995 > 0.840 Length: 0.838 GDIIS step was calculated using 3 of the last 3 vectors. Iteration 1 RMS(Cart)= 0.02627220 RMS(Int)= 0.00061420 Iteration 2 RMS(Cart)= 0.00066890 RMS(Int)= 0.00003684 Iteration 3 RMS(Cart)= 0.00000041 RMS(Int)= 0.00003683 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.62480 0.00152 -0.00301 0.00538 0.00235 2.62716 R2 2.64264 -0.00100 -0.00010 -0.00294 -0.00304 2.63959 R3 2.04884 0.00101 0.00827 -0.00266 0.00561 2.05445 R4 2.63892 0.00252 -0.00317 0.00766 0.00448 2.64341 R5 2.04840 0.00109 0.00817 -0.00239 0.00578 2.05419 R6 2.52565 0.00348 -0.00304 0.00862 0.00558 2.53124 R7 2.05264 0.00182 0.00868 -0.00088 0.00780 2.06044 R8 2.65419 -0.00127 -0.00070 -0.00360 -0.00430 2.64989 R9 2.51909 0.00329 -0.00377 0.00871 0.00495 2.52404 R10 2.05115 0.00121 0.00817 -0.00192 0.00625 2.05740 R11 2.78985 0.00599 0.01013 0.00820 0.01833 2.80819 R12 2.51016 0.02200 0.01398 0.01664 0.03062 2.54078 R13 2.31071 -0.00783 0.00418 -0.01481 -0.01063 2.30008 R14 1.82737 0.00865 0.01260 0.00391 0.01651 1.84388 A1 2.06742 -0.00025 -0.00005 -0.00178 -0.00185 2.06557 A2 2.10879 0.00089 -0.00065 0.00680 0.00616 2.11494 A3 2.10698 -0.00063 0.00070 -0.00502 -0.00431 2.10266 A4 2.07184 0.00030 -0.00241 0.00137 -0.00108 2.07076 A5 2.12266 0.00064 0.00240 0.00495 0.00735 2.13000 A6 2.08864 -0.00095 0.00001 -0.00622 -0.00621 2.08242 A7 2.16032 -0.00010 0.00357 -0.00131 0.00226 2.16258 A8 2.10113 -0.00030 -0.00021 -0.00261 -0.00282 2.09831 A9 2.02174 0.00040 -0.00336 0.00392 0.00056 2.02230 A10 2.16108 -0.00136 0.00286 -0.00714 -0.00431 2.15678 A11 2.09336 0.00040 -0.00080 0.00010 -0.00075 2.09261 A12 2.02866 0.00097 -0.00205 0.00724 0.00514 2.03380 A13 2.05992 0.00089 0.00107 0.00357 0.00462 2.06454 A14 2.08379 -0.00114 -0.00165 -0.00454 -0.00617 2.07761 A15 2.13924 0.00025 0.00058 0.00093 0.00152 2.14076 A16 1.97936 0.00039 -0.00868 0.00610 -0.00271 1.97666 A17 2.17030 -0.00141 -0.00304 0.00323 0.00007 2.17037 A18 2.13346 0.00103 0.01173 -0.00902 0.00258 2.13604 A19 2.04569 0.00053 -0.00504 0.00536 0.00035 2.04604 A20 1.84563 0.00242 -0.00569 0.00742 0.00172 1.84735 D1 0.00523 0.00014 0.00004 0.00721 0.00724 0.01247 D2 -3.12563 -0.00008 -0.00027 -0.00294 -0.00327 -3.12890 D3 -3.13764 0.00010 0.00011 0.00515 0.00527 -3.13237 D4 0.01468 -0.00012 -0.00021 -0.00500 -0.00524 0.00945 D5 0.00378 -0.00011 -0.00008 -0.00472 -0.00478 -0.00100 D6 -3.13820 -0.00013 -0.00004 -0.00580 -0.00581 3.13917 D7 -3.13653 -0.00007 -0.00015 -0.00267 -0.00283 -3.13937 D8 0.00467 -0.00009 -0.00011 -0.00375 -0.00387 0.00080 D9 -0.00402 -0.00022 -0.00005 -0.01097 -0.01105 -0.01507 D10 -3.12269 -0.00021 -0.00041 -0.00898 -0.00942 -3.13211 D11 3.12706 0.00001 0.00023 -0.00095 -0.00076 3.12630 D12 0.00838 0.00002 -0.00012 0.00104 0.00088 0.00926 D13 -0.01365 0.00014 0.00010 0.00588 0.00601 -0.00764 D14 3.12831 0.00016 0.00006 0.00692 0.00700 3.13532 D15 -0.00643 0.00027 0.00009 0.01298 0.01304 0.00661 D16 3.11147 0.00025 0.00047 0.01084 0.01124 3.12271 D17 -3.13336 -0.00006 0.00007 -0.00307 -0.00298 -3.13635 D18 -0.01546 -0.00008 0.00045 -0.00521 -0.00478 -0.02025 D19 0.01500 -0.00023 -0.00010 -0.01017 -0.01027 0.00472 D20 -3.14076 0.00008 -0.00008 0.00529 0.00521 -3.13555 D21 -2.86593 -0.00095 0.00110 -0.05069 -0.04955 -2.91549 D22 0.28782 -0.00177 0.00129 -0.07940 -0.07812 0.20970 D23 0.29966 -0.00095 0.00073 -0.04863 -0.04788 0.25178 D24 -2.82977 -0.00177 0.00092 -0.07734 -0.07645 -2.90622 D25 -3.13274 0.00017 -0.00017 0.00154 0.00142 -3.13132 D26 -0.00302 0.00094 -0.00027 0.02966 0.02933 0.02631 Item Value Threshold Converged? Maximum Force 0.022000 0.002500 NO RMS Force 0.003473 0.001667 NO Maximum Displacement 0.139653 0.010000 NO RMS Displacement 0.026318 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390233 0.000000 3 C 1.396812 2.393321 0.000000 4 C 2.729970 2.404643 2.283723 0.000000 5 C 2.398757 1.398832 2.724122 1.402264 0.000000 6 C 3.756582 2.486563 4.210030 2.534457 1.486028 7 N 2.415097 2.806381 1.339473 1.335665 2.412860 8 O 4.756279 3.637838 4.896333 2.790589 2.365097 9 O 4.252849 2.869564 5.001226 3.645930 2.393952 10 H 1.087170 2.163233 2.161780 3.816185 3.396959 11 H 2.172056 1.087028 3.397547 3.391268 2.151113 12 H 2.161767 3.388238 1.090339 3.254302 3.814055 13 H 3.818497 3.396213 3.258232 1.088729 2.161859 14 H 5.556716 4.335583 5.812997 3.752024 3.183987 6 7 8 9 10 6 C 0.000000 7 N 3.774611 0.000000 8 O 1.344524 4.121985 0.000000 9 O 1.217150 4.794107 2.245501 0.000000 10 H 4.646401 3.385579 5.738394 4.952634 0.000000 11 H 2.675542 3.893130 3.978321 2.571230 2.529763 12 H 5.299845 2.063368 5.949583 6.078852 2.497032 13 H 2.764028 2.065987 2.479492 3.964477 4.904339 14 H 1.864464 5.086105 0.975739 2.264780 6.485610 11 12 13 14 11 H 0.000000 12 H 4.314870 0.000000 13 H 4.297537 4.123197 0.000000 14 H 4.479352 6.879826 3.420492 0.000000 Framework group C1[X(C6H5NO2)] Deg. of freedom 36 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.922638 1.137895 0.083569 2 6 0 0.534942 1.221559 0.076740 3 6 0 2.511322 -0.125971 -0.001152 4 6 0 0.485621 -1.177236 -0.083435 5 6 0 -0.207820 0.038649 0.000861 6 6 0 -1.691558 0.118624 -0.019334 7 7 0 1.818133 -1.268837 -0.087952 8 8 0 -2.289944 -1.068049 0.184340 9 8 0 -2.321779 1.146815 -0.183952 10 1 0 2.539962 2.030336 0.149889 11 1 0 0.014402 2.174461 0.128182 12 1 0 3.596977 -0.226927 -0.000631 13 1 0 -0.066369 -2.113393 -0.148603 14 1 0 -3.248996 -0.893874 0.140218 --------------------------------------------------------------------- Rotational constants (GHZ): 3.9522454 1.2345238 0.9460133 145 basis functions, 272 primitive gaussians, 145 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 407.7867910844 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -436.856260212 A.U. after 15 cycles Convg = 0.8263D-08 -V/T = 2.0092 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.008191550 RMS 0.001208890 Step number 4 out of a maximum of 70 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.12D+00 RLast= 1.44D-01 DXMaxT set to 6.00D-01 Eigenvalues --- 0.01507 0.01878 0.01923 0.01987 0.01999 Eigenvalues --- 0.02008 0.02017 0.02111 0.02205 0.03070 Eigenvalues --- 0.03990 0.15892 0.16000 0.16009 0.16082 Eigenvalues --- 0.16642 0.22029 0.23139 0.23542 0.24484 Eigenvalues --- 0.25082 0.27347 0.39957 0.41787 0.43471 Eigenvalues --- 0.43781 0.43826 0.44117 0.44502 0.45726 Eigenvalues --- 0.47455 0.52919 0.53808 0.64318 0.81550 Eigenvalues --- 1.008201000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 DIIS coeff's: 1.29638 -0.25956 -0.02192 -0.01490 Cosine: 0.997 > 0.710 Length: 0.889 GDIIS step was calculated using 4 of the last 4 vectors. Iteration 1 RMS(Cart)= 0.03662314 RMS(Int)= 0.00100930 Iteration 2 RMS(Cart)= 0.00152047 RMS(Int)= 0.00006133 Iteration 3 RMS(Cart)= 0.00000224 RMS(Int)= 0.00006132 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006132 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.62716 -0.00005 -0.00004 -0.00004 -0.00009 2.62707 R2 2.63959 0.00049 -0.00127 0.00149 0.00022 2.63981 R3 2.05445 -0.00105 0.00433 -0.00413 0.00020 2.05465 R4 2.64341 0.00006 0.00043 0.00018 0.00061 2.64402 R5 2.05419 -0.00107 0.00436 -0.00421 0.00015 2.05434 R6 2.53124 0.00016 0.00093 0.00040 0.00133 2.53257 R7 2.06044 -0.00100 0.00521 -0.00412 0.00108 2.06153 R8 2.64989 0.00008 -0.00201 0.00050 -0.00150 2.64839 R9 2.52404 0.00075 0.00048 0.00190 0.00238 2.52642 R10 2.05740 -0.00120 0.00458 -0.00461 -0.00003 2.05737 R11 2.80819 0.00001 0.00942 -0.00183 0.00758 2.81577 R12 2.54078 0.00819 0.01345 0.00866 0.02211 2.56289 R13 2.30008 -0.00244 -0.00380 -0.00320 -0.00700 2.29307 R14 1.84388 -0.00010 0.00848 -0.00199 0.00649 1.85037 A1 2.06557 0.00014 -0.00066 0.00078 0.00011 2.06568 A2 2.11494 0.00003 0.00193 0.00027 0.00221 2.11715 A3 2.10266 -0.00017 -0.00127 -0.00105 -0.00232 2.10035 A4 2.07076 -0.00011 -0.00168 -0.00046 -0.00216 2.06860 A5 2.13000 0.00018 0.00423 0.00060 0.00483 2.13483 A6 2.08242 -0.00007 -0.00254 -0.00013 -0.00267 2.07975 A7 2.16258 -0.00007 0.00264 -0.00096 0.00168 2.16426 A8 2.09831 0.00011 -0.00103 0.00080 -0.00024 2.09807 A9 2.02230 -0.00003 -0.00161 0.00016 -0.00145 2.02085 A10 2.15678 -0.00023 -0.00007 -0.00132 -0.00140 2.15538 A11 2.09261 0.00042 -0.00115 0.00308 0.00191 2.09452 A12 2.03380 -0.00019 0.00125 -0.00175 -0.00053 2.03327 A13 2.06454 0.00031 0.00224 0.00119 0.00342 2.06795 A14 2.07761 -0.00071 -0.00305 -0.00298 -0.00604 2.07157 A15 2.14076 0.00041 0.00079 0.00199 0.00277 2.14353 A16 1.97666 -0.00088 -0.00474 -0.00287 -0.00788 1.96878 A17 2.17037 0.00009 0.00171 0.00135 0.00279 2.17316 A18 2.13604 0.00080 0.00301 0.00221 0.00496 2.14100 A19 2.04604 -0.00004 -0.00247 0.00087 -0.00159 2.04445 A20 1.84735 0.00061 -0.00762 0.00569 -0.00194 1.84542 D1 0.01247 -0.00009 0.00197 -0.00601 -0.00404 0.00843 D2 -3.12890 -0.00003 -0.00030 -0.00139 -0.00168 -3.13058 D3 -3.13237 -0.00007 0.00123 -0.00465 -0.00342 -3.13579 D4 0.00945 -0.00001 -0.00103 -0.00003 -0.00106 0.00839 D5 -0.00100 0.00001 -0.00116 0.00064 -0.00051 -0.00151 D6 3.13917 0.00002 -0.00151 0.00160 0.00010 3.13927 D7 -3.13937 -0.00001 -0.00043 -0.00071 -0.00113 -3.14050 D8 0.00080 0.00000 -0.00078 0.00025 -0.00053 0.00027 D9 -0.01507 0.00015 -0.00307 0.01026 0.00719 -0.00788 D10 -3.13211 0.00001 -0.00150 0.00130 -0.00020 -3.13232 D11 3.12630 0.00009 -0.00087 0.00577 0.00491 3.13121 D12 0.00926 -0.00005 0.00070 -0.00319 -0.00248 0.00678 D13 -0.00764 0.00001 0.00141 0.00024 0.00166 -0.00599 D14 3.13532 -0.00001 0.00175 -0.00068 0.00108 3.13639 D15 0.00661 -0.00014 0.00352 -0.00985 -0.00633 0.00028 D16 3.12271 -0.00001 0.00188 -0.00062 0.00126 3.12397 D17 -3.13635 0.00006 -0.00100 0.00363 0.00264 -3.13371 D18 -0.02025 0.00019 -0.00264 0.01286 0.01022 -0.01002 D19 0.00472 0.00006 -0.00263 0.00449 0.00185 0.00657 D20 -3.13555 -0.00013 0.00173 -0.00858 -0.00683 3.14081 D21 -2.91549 -0.00149 -0.01895 -0.07488 -0.09382 -3.00931 D22 0.20970 -0.00046 -0.02661 -0.02718 -0.05380 0.15590 D23 0.25178 -0.00164 -0.01732 -0.08424 -0.10155 0.15023 D24 -2.90622 -0.00061 -0.02498 -0.03653 -0.06153 -2.96775 D25 -3.13132 0.00059 0.00222 0.02526 0.02750 -3.10383 D26 0.02631 -0.00041 0.00972 -0.02136 -0.01166 0.01465 Item Value Threshold Converged? Maximum Force 0.008192 0.002500 NO RMS Force 0.001209 0.001667 YES Maximum Displacement 0.151497 0.010000 NO RMS Displacement 0.036812 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390186 0.000000 3 C 1.396927 2.393458 0.000000 4 C 2.731405 2.406686 2.284289 0.000000 5 C 2.397457 1.399153 2.721745 1.401469 0.000000 6 C 3.756671 2.485899 4.211713 2.539232 1.490041 7 N 2.416900 2.808894 1.340177 1.336923 2.412349 8 O 4.766711 3.651535 4.898606 2.782068 2.371910 9 O 4.248413 2.863572 5.000763 3.651469 2.396151 10 H 1.087275 2.164597 2.160567 3.817614 3.396994 11 H 2.174921 1.087108 3.399431 3.391605 2.149818 12 H 2.162203 3.388791 1.090913 3.255173 3.812248 13 H 3.819912 3.398375 3.258839 1.088713 2.162297 14 H 5.569373 4.350904 5.818390 3.749067 3.193582 6 7 8 9 10 6 C 0.000000 7 N 3.779741 0.000000 8 O 1.356225 4.117253 0.000000 9 O 1.213443 4.799433 2.255769 0.000000 10 H 4.647171 3.386205 5.753146 4.948025 0.000000 11 H 2.668339 3.895639 3.993151 2.555136 2.536309 12 H 5.302138 2.063531 5.951877 6.078924 2.495093 13 H 2.770794 2.066752 2.459446 3.973652 4.905723 14 H 1.875730 5.085768 0.979172 2.278190 6.502760 11 12 13 14 11 H 0.000000 12 H 4.317824 0.000000 13 H 4.297388 4.124023 0.000000 14 H 4.495375 6.885286 3.408764 0.000000 Framework group C1[X(C6H5NO2)] Deg. of freedom 36 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.924922 1.138405 -0.053126 2 6 0 -0.537412 1.224588 -0.055427 3 6 0 -2.510866 -0.128291 0.006510 4 6 0 -0.483128 -1.179231 0.048693 5 6 0 0.205631 0.039979 -0.008344 6 6 0 1.693015 0.128390 0.001480 7 7 0 -1.816679 -1.273403 0.060342 8 8 0 2.292328 -1.082470 -0.116789 9 8 0 2.319622 1.159937 0.126842 10 1 0 -2.546361 2.029646 -0.093990 11 1 0 -0.014337 2.176953 -0.090029 12 1 0 -3.596918 -0.231005 0.012190 13 1 0 0.070365 -2.115676 0.093553 14 1 0 3.254502 -0.908881 -0.063262 --------------------------------------------------------------------- Rotational constants (GHZ): 3.9361360 1.2366808 0.9433241 145 basis functions, 272 primitive gaussians, 145 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 407.4558241991 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -436.856589843 A.U. after 15 cycles Convg = 0.8709D-08 -V/T = 2.0092 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.003387779 RMS 0.000725433 Step number 5 out of a maximum of 70 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.65D-01 RLast= 1.67D-01 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00884 0.01880 0.01924 0.01987 0.02001 Eigenvalues --- 0.02008 0.02017 0.02111 0.02206 0.03938 Eigenvalues --- 0.04219 0.15870 0.15984 0.16000 0.16025 Eigenvalues --- 0.16483 0.22023 0.23378 0.23511 0.24556 Eigenvalues --- 0.25046 0.27958 0.40023 0.41892 0.43488 Eigenvalues --- 0.43777 0.43823 0.44113 0.44454 0.45727 Eigenvalues --- 0.48770 0.52829 0.54215 0.72242 0.80524 Eigenvalues --- 1.008961000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 DIIS coeff's: 0.91817 0.44352 -0.35885 -0.02465 0.02181 Cosine: 0.928 > 0.670 Length: 0.866 GDIIS step was calculated using 5 of the last 5 vectors. Iteration 1 RMS(Cart)= 0.02299613 RMS(Int)= 0.00057435 Iteration 2 RMS(Cart)= 0.00057685 RMS(Int)= 0.00001422 Iteration 3 RMS(Cart)= 0.00000040 RMS(Int)= 0.00001422 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.62707 -0.00019 0.00138 -0.00186 -0.00047 2.62660 R2 2.63981 0.00038 -0.00109 0.00182 0.00073 2.64054 R3 2.05465 -0.00110 0.00056 -0.00199 -0.00144 2.05322 R4 2.64402 0.00001 0.00213 -0.00184 0.00029 2.64430 R5 2.05434 -0.00117 0.00064 -0.00223 -0.00159 2.05275 R6 2.53257 -0.00052 0.00244 -0.00263 -0.00020 2.53237 R7 2.06153 -0.00139 0.00120 -0.00272 -0.00152 2.06000 R8 2.64839 0.00034 -0.00130 0.00125 -0.00005 2.64834 R9 2.52642 -0.00004 0.00226 -0.00131 0.00094 2.52736 R10 2.05737 -0.00139 0.00082 -0.00291 -0.00209 2.05528 R11 2.81577 -0.00206 0.00421 -0.00378 0.00043 2.81620 R12 2.56289 -0.00033 0.00681 0.00329 0.01009 2.57298 R13 2.29307 0.00087 -0.00396 0.00188 -0.00208 2.29100 R14 1.85037 -0.00339 0.00323 -0.00337 -0.00014 1.85023 A1 2.06568 0.00003 -0.00067 0.00074 0.00008 2.06576 A2 2.11715 -0.00011 0.00215 -0.00170 0.00045 2.11761 A3 2.10035 0.00008 -0.00149 0.00096 -0.00053 2.09982 A4 2.06860 0.00026 0.00022 -0.00034 -0.00011 2.06849 A5 2.13483 -0.00040 0.00181 -0.00128 0.00052 2.13535 A6 2.07975 0.00014 -0.00201 0.00161 -0.00041 2.07933 A7 2.16426 -0.00029 0.00003 -0.00009 -0.00007 2.16419 A8 2.09807 0.00012 -0.00096 0.00128 0.00032 2.09840 A9 2.02085 0.00017 0.00093 -0.00119 -0.00025 2.02060 A10 2.15538 -0.00006 -0.00195 0.00130 -0.00066 2.15472 A11 2.09452 0.00022 -0.00027 0.00215 0.00188 2.09640 A12 2.03327 -0.00016 0.00226 -0.00347 -0.00121 2.03206 A13 2.06795 -0.00033 0.00119 -0.00064 0.00055 2.06850 A14 2.07157 0.00010 -0.00143 -0.00103 -0.00246 2.06911 A15 2.14353 0.00023 0.00022 0.00178 0.00199 2.14551 A16 1.96878 0.00044 0.00122 -0.00369 -0.00252 1.96626 A17 2.17316 0.00047 0.00027 0.00181 0.00203 2.17519 A18 2.14100 -0.00088 -0.00150 0.00226 0.00071 2.14171 A19 2.04445 0.00039 0.00117 -0.00091 0.00025 2.04469 A20 1.84542 0.00040 0.00193 -0.00072 0.00121 1.84662 D1 0.00843 -0.00010 0.00295 -0.00848 -0.00554 0.00289 D2 -3.13058 -0.00008 -0.00101 -0.00327 -0.00430 -3.13488 D3 -3.13579 -0.00005 0.00217 -0.00561 -0.00344 -3.13923 D4 0.00839 -0.00004 -0.00178 -0.00040 -0.00220 0.00618 D5 -0.00151 0.00005 -0.00168 0.00359 0.00190 0.00040 D6 3.13927 0.00004 -0.00211 0.00393 0.00182 3.14109 D7 -3.14050 0.00001 -0.00092 0.00076 -0.00018 -3.14068 D8 0.00027 0.00000 -0.00135 0.00109 -0.00026 0.00001 D9 -0.00788 0.00006 -0.00458 0.00992 0.00534 -0.00254 D10 -3.13232 -0.00001 -0.00335 0.00289 -0.00045 -3.13276 D11 3.13121 0.00005 -0.00070 0.00487 0.00414 3.13536 D12 0.00678 -0.00002 0.00053 -0.00216 -0.00164 0.00513 D13 -0.00599 0.00003 0.00203 -0.00002 0.00202 -0.00396 D14 3.13639 0.00004 0.00244 -0.00034 0.00210 3.13849 D15 0.00028 0.00002 0.00523 -0.00666 -0.00144 -0.00116 D16 3.12397 0.00009 0.00392 0.00065 0.00457 3.12854 D17 -3.13371 -0.00012 -0.00130 -0.00274 -0.00404 -3.13775 D18 -0.01002 -0.00005 -0.00261 0.00457 0.00197 -0.00805 D19 0.00657 -0.00007 -0.00386 0.00160 -0.00224 0.00433 D20 3.14081 0.00007 0.00245 -0.00218 0.00028 3.14109 D21 -3.00931 0.00015 -0.01033 -0.03136 -0.04171 -3.05102 D22 0.15590 -0.00145 -0.02399 -0.04941 -0.07341 0.08250 D23 0.15023 0.00008 -0.00906 -0.03869 -0.04775 0.10248 D24 -2.96775 -0.00152 -0.02272 -0.05674 -0.07945 -3.04719 D25 -3.10383 -0.00101 -0.00175 -0.01445 -0.01621 -3.12004 D26 0.01465 0.00057 0.01159 0.00321 0.01480 0.02945 Item Value Threshold Converged? Maximum Force 0.003388 0.002500 NO RMS Force 0.000725 0.001667 YES Maximum Displacement 0.130021 0.010000 NO RMS Displacement 0.023021 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389938 0.000000 3 C 1.397312 2.393631 0.000000 4 C 2.731952 2.407188 2.284797 0.000000 5 C 2.397296 1.399305 2.721692 1.401443 0.000000 6 C 3.755517 2.484411 4.211921 2.540784 1.490269 7 N 2.417107 2.809111 1.340073 1.337421 2.412334 8 O 4.770460 3.656121 4.900409 2.780566 2.374475 9 O 4.244940 2.858838 5.001263 3.655795 2.396673 10 H 1.086515 2.164008 2.159964 3.817383 3.396335 11 H 2.174296 1.086267 3.399031 3.391045 2.149006 12 H 2.162077 3.388262 1.090107 3.254831 3.811385 13 H 3.819331 3.398463 3.257717 1.087609 2.162509 14 H 5.573026 4.355153 5.821048 3.749973 3.196820 6 7 8 9 10 6 C 0.000000 7 N 3.781101 0.000000 8 O 1.361565 4.116846 0.000000 9 O 1.212343 4.803162 2.260020 0.000000 10 H 4.645166 3.385462 5.757223 4.942470 0.000000 11 H 2.664937 3.895020 3.998020 2.545172 2.536112 12 H 5.301559 2.062623 5.952697 6.078693 2.494497 13 H 2.774633 2.065527 2.456029 3.981901 4.904339 14 H 1.881120 5.087284 0.979098 2.284876 6.506455 11 12 13 14 11 H 0.000000 12 H 4.316944 0.000000 13 H 4.296712 4.121924 0.000000 14 H 4.499534 6.886989 3.409726 0.000000 Framework group C1[X(C6H5NO2)] Deg. of freedom 36 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.924278 1.139662 0.033009 2 6 0 0.536968 1.225095 0.033696 3 6 0 2.511179 -0.127924 -0.002404 4 6 0 0.483547 -1.180626 -0.031169 5 6 0 -0.205365 0.039337 0.002491 6 6 0 -1.692816 0.130292 -0.008352 7 7 0 1.817687 -1.274095 -0.036409 8 8 0 -2.293487 -1.088792 0.074639 9 8 0 -2.319224 1.166171 -0.074243 10 1 0 2.545195 2.030907 0.058725 11 1 0 0.013273 2.176571 0.054015 12 1 0 3.596459 -0.230370 -0.004434 13 1 0 -0.067489 -2.117882 -0.059490 14 1 0 -3.256316 -0.914607 0.039245 --------------------------------------------------------------------- Rotational constants (GHZ): 3.9305978 1.2376499 0.9421303 145 basis functions, 272 primitive gaussians, 145 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 407.3478665555 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -436.856729920 A.U. after 15 cycles Convg = 0.8622D-08 -V/T = 2.0092 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.004020270 RMS 0.000847353 Step number 6 out of a maximum of 70 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.50D-01 RLast= 1.29D-01 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00596 0.01890 0.01928 0.01986 0.02008 Eigenvalues --- 0.02011 0.02036 0.02112 0.02209 0.04030 Eigenvalues --- 0.05835 0.15733 0.15999 0.16003 0.16059 Eigenvalues --- 0.16368 0.22024 0.23322 0.23560 0.24790 Eigenvalues --- 0.25038 0.28270 0.40027 0.41924 0.43495 Eigenvalues --- 0.43777 0.43824 0.44112 0.44414 0.45508 Eigenvalues --- 0.48351 0.52808 0.53918 0.78063 0.87564 Eigenvalues --- 1.008951000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 DIIS coeff's: 1.33249 -0.04619 -0.42373 0.12493 -0.00886 DIIS coeff's: 0.02135 Cosine: 0.991 > 0.620 Length: 1.192 GDIIS step was calculated using 6 of the last 6 vectors. Iteration 1 RMS(Cart)= 0.02258150 RMS(Int)= 0.00047867 Iteration 2 RMS(Cart)= 0.00055934 RMS(Int)= 0.00000879 Iteration 3 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000878 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.62660 -0.00008 0.00016 -0.00038 -0.00022 2.62638 R2 2.64054 0.00013 0.00089 -0.00037 0.00051 2.64105 R3 2.05322 -0.00057 -0.00328 0.00164 -0.00163 2.05158 R4 2.64430 0.00003 0.00040 0.00030 0.00071 2.64501 R5 2.05275 -0.00061 -0.00334 0.00154 -0.00180 2.05094 R6 2.53237 -0.00047 0.00021 -0.00083 -0.00062 2.53175 R7 2.06000 -0.00085 -0.00350 0.00123 -0.00227 2.05773 R8 2.64834 0.00021 0.00053 -0.00015 0.00038 2.64873 R9 2.52736 -0.00033 0.00117 -0.00103 0.00014 2.52750 R10 2.05528 -0.00070 -0.00366 0.00138 -0.00228 2.05301 R11 2.81620 -0.00230 -0.00305 -0.00131 -0.00436 2.81184 R12 2.57298 -0.00402 0.00201 -0.00069 0.00132 2.57430 R13 2.29100 0.00166 -0.00147 0.00241 0.00094 2.29194 R14 1.85023 -0.00346 -0.00344 -0.00095 -0.00439 1.84584 A1 2.06576 -0.00004 0.00036 -0.00064 -0.00028 2.06548 A2 2.11761 -0.00012 -0.00003 -0.00037 -0.00039 2.11721 A3 2.09982 0.00016 -0.00033 0.00101 0.00068 2.10050 A4 2.06849 0.00027 0.00034 0.00115 0.00149 2.06998 A5 2.13535 -0.00043 -0.00059 -0.00158 -0.00218 2.13318 A6 2.07933 0.00016 0.00024 0.00046 0.00069 2.08003 A7 2.16419 -0.00025 -0.00109 -0.00010 -0.00119 2.16300 A8 2.09840 0.00005 0.00053 -0.00033 0.00021 2.09860 A9 2.02060 0.00020 0.00055 0.00043 0.00099 2.02158 A10 2.15472 0.00005 -0.00087 0.00051 -0.00037 2.15435 A11 2.09640 -0.00003 0.00175 -0.00090 0.00084 2.09724 A12 2.03206 -0.00002 -0.00090 0.00045 -0.00047 2.03158 A13 2.06850 -0.00042 0.00004 -0.00143 -0.00140 2.06711 A14 2.06911 0.00044 -0.00100 0.00162 0.00060 2.06971 A15 2.14551 -0.00003 0.00103 -0.00017 0.00084 2.14636 A16 1.96626 0.00070 -0.00006 0.00182 0.00175 1.96801 A17 2.17519 0.00053 0.00113 0.00077 0.00189 2.17708 A18 2.14171 -0.00123 -0.00103 -0.00257 -0.00361 2.13810 A19 2.04469 0.00039 0.00124 0.00052 0.00175 2.04645 A20 1.84662 -0.00004 0.00363 -0.00204 0.00159 1.84821 D1 0.00289 0.00002 -0.00393 0.00400 0.00008 0.00297 D2 -3.13488 -0.00006 -0.00171 -0.00436 -0.00605 -3.14094 D3 -3.13923 0.00002 -0.00272 0.00326 0.00054 -3.13870 D4 0.00618 -0.00006 -0.00051 -0.00510 -0.00560 0.00058 D5 0.00040 -0.00002 0.00105 -0.00164 -0.00059 -0.00019 D6 3.14109 -0.00001 0.00135 -0.00172 -0.00038 3.14071 D7 -3.14068 -0.00001 -0.00015 -0.00090 -0.00104 3.14147 D8 0.00001 -0.00001 0.00016 -0.00099 -0.00083 -0.00081 D9 -0.00254 -0.00005 0.00527 -0.00795 -0.00268 -0.00522 D10 -3.13276 -0.00012 0.00061 -0.00967 -0.00905 3.14137 D11 3.13536 0.00002 0.00312 0.00013 0.00326 3.13862 D12 0.00513 -0.00004 -0.00154 -0.00159 -0.00311 0.00202 D13 -0.00396 0.00004 0.00046 0.00329 0.00374 -0.00022 D14 3.13849 0.00003 0.00017 0.00337 0.00354 -3.14115 D15 -0.00116 0.00008 -0.00395 0.01016 0.00620 0.00504 D16 3.12854 0.00015 0.00087 0.01197 0.01287 3.14141 D17 -3.13775 -0.00005 -0.00014 -0.00488 -0.00503 3.14041 D18 -0.00805 0.00002 0.00469 -0.00306 0.00164 -0.00642 D19 0.00433 -0.00007 0.00104 -0.00763 -0.00659 -0.00226 D20 3.14109 0.00006 -0.00265 0.00689 0.00425 -3.13784 D21 -3.05102 -0.00062 -0.03230 -0.02392 -0.05623 -3.10724 D22 0.08250 -0.00011 -0.02781 -0.02104 -0.04884 0.03366 D23 0.10248 -0.00069 -0.03717 -0.02572 -0.06289 0.03959 D24 -3.04719 -0.00018 -0.03268 -0.02283 -0.05551 -3.10270 D25 -3.12004 -0.00007 0.00157 -0.00661 -0.00505 -3.12509 D26 0.02945 -0.00057 -0.00283 -0.00945 -0.01227 0.01718 Item Value Threshold Converged? Maximum Force 0.004020 0.002500 NO RMS Force 0.000847 0.001667 YES Maximum Displacement 0.118715 0.010000 NO RMS Displacement 0.022585 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389821 0.000000 3 C 1.397583 2.393561 0.000000 4 C 2.732479 2.406684 2.285799 0.000000 5 C 2.398578 1.399680 2.723365 1.401646 0.000000 6 C 3.754487 2.483165 4.211324 2.539497 1.487959 7 N 2.416290 2.807450 1.339742 1.337494 2.412341 8 O 4.772623 3.658153 4.901928 2.779455 2.374461 9 O 4.245132 2.858465 5.002770 3.656945 2.396175 10 H 1.085650 2.162944 2.159900 3.817089 3.396414 11 H 2.172109 1.085313 3.397392 3.390184 2.148985 12 H 2.161451 3.387163 1.088906 3.254792 3.811855 13 H 3.818624 3.397426 3.256999 1.086405 2.162205 14 H 5.572711 4.354773 5.820556 3.747827 3.194778 6 7 8 9 10 6 C 0.000000 7 N 3.779413 0.000000 8 O 1.362263 4.116204 0.000000 9 O 1.212841 4.803963 2.258849 0.000000 10 H 4.642918 3.384330 5.758642 4.940951 0.000000 11 H 2.665006 3.892458 4.001613 2.545196 2.532662 12 H 5.299766 2.061987 5.953024 6.079099 2.494555 13 H 2.774686 2.064313 2.454425 3.984420 4.902801 14 H 1.881140 5.085290 0.976774 2.283091 6.505182 11 12 13 14 11 H 0.000000 12 H 4.314143 0.000000 13 H 4.295912 4.120178 0.000000 14 H 4.501007 6.885298 3.408551 0.000000 Framework group C1[X(C6H5NO2)] Deg. of freedom 36 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.925004 1.139734 0.013114 2 6 0 0.537794 1.224861 0.011033 3 6 0 2.511944 -0.128563 0.000410 4 6 0 0.482930 -1.181058 -0.014902 5 6 0 -0.206239 0.039367 -0.000008 6 6 0 -1.691378 0.130910 -0.001945 7 7 0 1.817190 -1.274003 -0.013514 8 8 0 -2.294670 -1.090062 0.030121 9 8 0 -2.319835 1.167896 -0.028139 10 1 0 2.544874 2.030954 0.024223 11 1 0 0.016412 2.176695 0.019791 12 1 0 3.596001 -0.231210 0.000807 13 1 0 -0.066590 -2.118205 -0.022609 14 1 0 -3.255313 -0.914388 0.010316 --------------------------------------------------------------------- Rotational constants (GHZ): 3.9333625 1.2379053 0.9417052 145 basis functions, 272 primitive gaussians, 145 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 407.3892787482 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -436.856824060 A.U. after 12 cycles Convg = 0.7112D-08 -V/T = 2.0092 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.004410642 RMS 0.000660401 Step number 7 out of a maximum of 70 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.61D+00 RLast= 1.16D-01 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00464 0.01893 0.01929 0.01987 0.02008 Eigenvalues --- 0.02017 0.02103 0.02183 0.02329 0.03961 Eigenvalues --- 0.06134 0.15675 0.16000 0.16009 0.16060 Eigenvalues --- 0.16430 0.22024 0.23157 0.23495 0.24737 Eigenvalues --- 0.25056 0.27929 0.39864 0.41809 0.42780 Eigenvalues --- 0.43658 0.43789 0.43835 0.44135 0.44631 Eigenvalues --- 0.46825 0.52921 0.53993 0.70054 0.88901 Eigenvalues --- 1.008281000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 DIIS coeff's: 1.25702 -0.01399 -0.23749 -0.19101 0.19381 DIIS coeff's: -0.01593 0.00759 Cosine: 0.986 > 0.560 Length: 1.015 GDIIS step was calculated using 7 of the last 7 vectors. Iteration 1 RMS(Cart)= 0.01177778 RMS(Int)= 0.00013943 Iteration 2 RMS(Cart)= 0.00013441 RMS(Int)= 0.00000798 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000798 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.62638 -0.00009 -0.00050 0.00040 -0.00010 2.62628 R2 2.64105 0.00004 0.00082 -0.00053 0.00028 2.64133 R3 2.05158 0.00002 -0.00200 0.00136 -0.00064 2.05094 R4 2.64501 -0.00021 -0.00048 0.00054 0.00005 2.64507 R5 2.05094 0.00006 -0.00211 0.00153 -0.00058 2.05037 R6 2.53175 -0.00029 -0.00112 0.00061 -0.00051 2.53124 R7 2.05773 -0.00005 -0.00258 0.00156 -0.00102 2.05672 R8 2.64873 0.00015 0.00080 -0.00024 0.00056 2.64929 R9 2.52750 -0.00045 -0.00051 -0.00009 -0.00060 2.52689 R10 2.05301 0.00009 -0.00242 0.00176 -0.00067 2.05234 R11 2.81184 -0.00135 -0.00448 -0.00044 -0.00492 2.80691 R12 2.57430 -0.00441 -0.00311 -0.00190 -0.00501 2.56929 R13 2.29194 0.00115 0.00122 0.00060 0.00182 2.29375 R14 1.84584 -0.00148 -0.00457 0.00067 -0.00389 1.84194 A1 2.06548 -0.00000 0.00027 -0.00035 -0.00009 2.06539 A2 2.11721 -0.00011 -0.00105 0.00020 -0.00085 2.11636 A3 2.10050 0.00011 0.00078 0.00016 0.00094 2.10143 A4 2.06998 -0.00000 0.00050 0.00034 0.00084 2.07082 A5 2.13318 -0.00011 -0.00159 -0.00008 -0.00168 2.13150 A6 2.08003 0.00011 0.00109 -0.00025 0.00084 2.08087 A7 2.16300 -0.00001 -0.00067 -0.00002 -0.00069 2.16231 A8 2.09860 0.00000 0.00063 -0.00052 0.00011 2.09872 A9 2.02158 0.00001 0.00003 0.00054 0.00058 2.02216 A10 2.15435 0.00014 0.00052 -0.00028 0.00023 2.15458 A11 2.09724 -0.00014 0.00072 -0.00109 -0.00038 2.09686 A12 2.03158 0.00001 -0.00126 0.00143 0.00016 2.03174 A13 2.06711 -0.00013 -0.00099 -0.00009 -0.00110 2.06601 A14 2.06971 0.00029 0.00058 0.00102 0.00159 2.07130 A15 2.14636 -0.00016 0.00045 -0.00092 -0.00049 2.14587 A16 1.96801 0.00026 0.00029 0.00197 0.00224 1.97025 A17 2.17708 0.00013 0.00153 -0.00130 0.00021 2.17729 A18 2.13810 -0.00039 -0.00175 -0.00067 -0.00245 2.13565 A19 2.04645 0.00000 0.00038 0.00042 0.00081 2.04726 A20 1.84821 -0.00043 -0.00062 -0.00011 -0.00073 1.84748 D1 0.00297 -0.00004 -0.00272 0.00047 -0.00225 0.00072 D2 -3.14094 0.00004 -0.00186 0.00199 0.00014 -3.14080 D3 -3.13870 -0.00005 -0.00176 -0.00108 -0.00285 -3.14154 D4 0.00058 0.00003 -0.00090 0.00043 -0.00046 0.00012 D5 -0.00019 -0.00000 0.00125 -0.00190 -0.00065 -0.00085 D6 3.14071 0.00002 0.00147 -0.00064 0.00082 3.14153 D7 3.14147 0.00001 0.00029 -0.00036 -0.00006 3.14141 D8 -0.00081 0.00004 0.00051 0.00090 0.00142 0.00060 D9 -0.00522 0.00012 0.00274 0.00294 0.00568 0.00046 D10 3.14137 0.00008 -0.00043 0.00177 0.00134 -3.14048 D11 3.13862 0.00004 0.00188 0.00147 0.00337 -3.14120 D12 0.00202 -0.00000 -0.00129 0.00030 -0.00098 0.00104 D13 -0.00022 -0.00003 0.00027 -0.00035 -0.00009 -0.00031 D14 -3.14115 -0.00006 0.00006 -0.00156 -0.00150 3.14053 D15 0.00504 -0.00016 -0.00128 -0.00549 -0.00676 -0.00172 D16 3.14141 -0.00012 0.00204 -0.00425 -0.00221 3.13919 D17 3.14041 0.00010 -0.00173 0.00573 0.00400 -3.13878 D18 -0.00642 0.00014 0.00159 0.00697 0.00855 0.00213 D19 -0.00226 0.00012 -0.00024 0.00413 0.00388 0.00162 D20 -3.13784 -0.00014 0.00020 -0.00670 -0.00651 3.13884 D21 -3.10724 -0.00014 -0.01677 -0.01152 -0.02828 -3.13552 D22 0.03366 -0.00013 -0.01692 -0.01165 -0.02857 0.00509 D23 0.03959 -0.00018 -0.02007 -0.01275 -0.03283 0.00676 D24 -3.10270 -0.00017 -0.02023 -0.01289 -0.03312 -3.13582 D25 -3.12509 -0.00026 -0.00501 -0.00580 -0.01081 -3.13590 D26 0.01718 -0.00027 -0.00486 -0.00567 -0.01053 0.00665 Item Value Threshold Converged? Maximum Force 0.004411 0.002500 NO RMS Force 0.000660 0.001667 YES Maximum Displacement 0.057707 0.010000 NO RMS Displacement 0.011765 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389767 0.000000 3 C 1.397731 2.393582 0.000000 4 C 2.732295 2.406179 2.285862 0.000000 5 C 2.399154 1.399709 2.724319 1.401945 0.000000 6 C 3.753153 2.482098 4.209671 2.537112 1.485354 7 N 2.415742 2.806540 1.339473 1.337175 2.412477 8 O 4.770770 3.656067 4.900390 2.777696 2.371844 9 O 4.244888 2.858213 5.002591 3.656117 2.394761 10 H 1.085310 2.162104 2.160319 3.816609 3.396213 11 H 2.170818 1.085007 3.396572 3.389957 2.149277 12 H 2.161207 3.386721 1.088369 3.254423 3.812273 13 H 3.818087 3.396636 3.256638 1.086053 2.161950 14 H 5.568080 4.349842 5.816631 3.744256 3.189591 6 7 8 9 10 6 C 0.000000 7 N 3.776735 0.000000 8 O 1.359612 4.114282 0.000000 9 O 1.213803 4.802850 2.255803 0.000000 10 H 4.640993 3.383967 5.756076 4.939800 0.000000 11 H 2.666135 3.891274 4.000890 2.546710 2.529939 12 H 5.297567 2.061682 5.951042 6.078429 2.495244 13 H 2.772243 2.063842 2.453190 3.983357 4.901978 14 H 1.876868 5.081426 0.974715 2.277306 6.499599 11 12 13 14 11 H 0.000000 12 H 4.312684 0.000000 13 H 4.295671 4.119448 0.000000 14 H 4.497402 6.880955 3.406186 0.000000 Framework group C1[X(C6H5NO2)] Deg. of freedom 36 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.924645 1.139828 0.002221 2 6 0 0.537466 1.224612 0.002491 3 6 0 2.511824 -0.128582 -0.000841 4 6 0 0.482609 -1.180939 -0.000957 5 6 0 -0.207305 0.039498 0.000577 6 6 0 -1.689935 0.129401 -0.000590 7 7 0 1.816576 -1.273491 -0.002602 8 8 0 -2.293554 -1.088858 0.005186 9 8 0 -2.320151 1.166765 -0.005082 10 1 0 2.543364 2.031502 0.003702 11 1 0 0.017610 2.176971 0.004065 12 1 0 3.595350 -0.231139 -0.001195 13 1 0 -0.066631 -2.117864 -0.005099 14 1 0 -3.251917 -0.911197 -0.001504 --------------------------------------------------------------------- Rotational constants (GHZ): 3.9381113 1.2386529 0.9422824 145 basis functions, 272 primitive gaussians, 145 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 407.5465598996 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -436.856865446 A.U. after 12 cycles Convg = 0.4609D-08 -V/T = 2.0092 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.002426441 RMS 0.000341798 Step number 8 out of a maximum of 70 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.18D+00 RLast= 6.61D-02 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00440 0.01894 0.01935 0.01988 0.02008 Eigenvalues --- 0.02021 0.02104 0.02199 0.02655 0.03770 Eigenvalues --- 0.06311 0.15760 0.15999 0.16004 0.16041 Eigenvalues --- 0.16372 0.21992 0.22885 0.23465 0.24226 Eigenvalues --- 0.25034 0.27956 0.39420 0.41026 0.42139 Eigenvalues --- 0.43695 0.43795 0.43864 0.44145 0.44554 Eigenvalues --- 0.47144 0.52910 0.53966 0.59423 0.86492 Eigenvalues --- 1.008781000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 DIIS coeff's: 1.06963 0.17183 -0.35953 -0.01198 0.12154 DIIS coeff's: 0.01774 -0.00618 -0.00303 Cosine: 0.974 > 0.500 Length: 1.067 GDIIS step was calculated using 8 of the last 8 vectors. Iteration 1 RMS(Cart)= 0.00186622 RMS(Int)= 0.00000763 Iteration 2 RMS(Cart)= 0.00000599 RMS(Int)= 0.00000408 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000408 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.62628 -0.00004 -0.00018 0.00017 -0.00001 2.62627 R2 2.64133 -0.00004 -0.00004 -0.00001 -0.00004 2.64129 R3 2.05094 0.00025 0.00027 0.00001 0.00028 2.05122 R4 2.64507 -0.00021 -0.00018 -0.00026 -0.00044 2.64462 R5 2.05037 0.00028 0.00025 0.00014 0.00039 2.05076 R6 2.53124 -0.00006 -0.00055 0.00040 -0.00015 2.53109 R7 2.05672 0.00031 0.00003 0.00032 0.00035 2.05706 R8 2.64929 0.00008 0.00019 0.00022 0.00041 2.64970 R9 2.52689 -0.00026 -0.00070 0.00009 -0.00061 2.52629 R10 2.05234 0.00035 0.00023 0.00033 0.00057 2.05291 R11 2.80691 0.00003 -0.00166 0.00025 -0.00140 2.80551 R12 2.56929 -0.00243 -0.00335 -0.00163 -0.00498 2.56431 R13 2.29375 0.00042 0.00142 -0.00036 0.00105 2.29481 R14 1.84194 0.00045 -0.00148 0.00091 -0.00056 1.84138 A1 2.06539 0.00003 -0.00011 0.00028 0.00017 2.06556 A2 2.11636 -0.00004 -0.00052 0.00005 -0.00047 2.11589 A3 2.10143 0.00001 0.00063 -0.00033 0.00029 2.10173 A4 2.07082 -0.00010 0.00040 -0.00056 -0.00016 2.07066 A5 2.13150 0.00010 -0.00090 0.00088 -0.00002 2.13148 A6 2.08087 0.00000 0.00050 -0.00032 0.00018 2.08105 A7 2.16231 0.00010 -0.00010 0.00022 0.00012 2.16243 A8 2.09872 -0.00001 0.00003 0.00003 0.00005 2.09877 A9 2.02216 -0.00008 0.00007 -0.00025 -0.00018 2.02198 A10 2.15458 0.00013 0.00051 0.00006 0.00056 2.15515 A11 2.09686 -0.00011 -0.00051 -0.00015 -0.00067 2.09619 A12 2.03174 -0.00002 0.00001 0.00011 0.00011 2.03185 A13 2.06601 0.00002 -0.00075 0.00050 -0.00024 2.06577 A14 2.07130 0.00005 0.00109 -0.00028 0.00082 2.07212 A15 2.14587 -0.00007 -0.00036 -0.00023 -0.00058 2.14530 A16 1.97025 0.00003 0.00099 0.00012 0.00111 1.97136 A17 2.17729 -0.00015 0.00030 -0.00126 -0.00095 2.17633 A18 2.13565 0.00012 -0.00130 0.00114 -0.00016 2.13549 A19 2.04726 -0.00018 0.00004 -0.00050 -0.00046 2.04680 A20 1.84748 -0.00016 -0.00155 0.00098 -0.00057 1.84691 D1 0.00072 -0.00002 0.00094 -0.00247 -0.00153 -0.00081 D2 -3.14080 -0.00003 -0.00053 -0.00040 -0.00093 3.14146 D3 -3.14154 -0.00000 0.00066 -0.00127 -0.00062 3.14102 D4 0.00012 -0.00001 -0.00081 0.00079 -0.00002 0.00011 D5 -0.00085 0.00004 -0.00024 0.00200 0.00177 0.00092 D6 3.14153 -0.00000 -0.00016 0.00032 0.00017 -3.14149 D7 3.14141 0.00002 0.00004 0.00082 0.00086 -3.14092 D8 0.00060 -0.00002 0.00012 -0.00086 -0.00074 -0.00014 D9 0.00046 -0.00003 -0.00167 0.00141 -0.00026 0.00020 D10 -3.14048 -0.00003 -0.00161 0.00072 -0.00091 -3.14139 D11 -3.14120 -0.00003 -0.00026 -0.00060 -0.00085 3.14114 D12 0.00104 -0.00003 -0.00020 -0.00129 -0.00149 -0.00045 D13 -0.00031 0.00000 0.00030 -0.00032 -0.00002 -0.00033 D14 3.14053 0.00004 0.00022 0.00129 0.00151 -3.14114 D15 -0.00172 0.00008 0.00182 0.00030 0.00212 0.00041 D16 3.13919 0.00008 0.00179 0.00102 0.00280 -3.14119 D17 -3.13878 -0.00009 -0.00081 -0.00265 -0.00344 3.14096 D18 0.00213 -0.00009 -0.00084 -0.00192 -0.00277 -0.00064 D19 0.00162 -0.00006 -0.00111 -0.00085 -0.00196 -0.00035 D20 3.13884 0.00010 0.00143 0.00199 0.00341 -3.14093 D21 -3.13552 -0.00005 0.00094 -0.00415 -0.00320 -3.13872 D22 0.00509 0.00002 0.00169 -0.00395 -0.00225 0.00283 D23 0.00676 -0.00005 0.00101 -0.00487 -0.00387 0.00288 D24 -3.13582 0.00001 0.00175 -0.00467 -0.00293 -3.13875 D25 -3.13590 -0.00008 -0.00320 -0.00166 -0.00486 -3.14076 D26 0.00665 -0.00015 -0.00392 -0.00186 -0.00578 0.00087 Item Value Threshold Converged? Maximum Force 0.002426 0.002500 YES RMS Force 0.000342 0.001667 YES Maximum Displacement 0.008250 0.010000 YES RMS Displacement 0.001866 0.006667 YES Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3898 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3977 -DE/DX = 0.0 ! ! R3 R(1,10) 1.0853 -DE/DX = 0.0002 ! ! R4 R(2,5) 1.3997 -DE/DX = -0.0002 ! ! R5 R(2,11) 1.085 -DE/DX = 0.0003 ! ! R6 R(3,7) 1.3395 -DE/DX = -0.0001 ! ! R7 R(3,12) 1.0884 -DE/DX = 0.0003 ! ! R8 R(4,5) 1.4019 -DE/DX = 0.0001 ! ! R9 R(4,7) 1.3372 -DE/DX = -0.0003 ! ! R10 R(4,13) 1.0861 -DE/DX = 0.0003 ! ! R11 R(5,6) 1.4854 -DE/DX = 0.0 ! ! R12 R(6,8) 1.3596 -DE/DX = -0.0024 ! ! R13 R(6,9) 1.2138 -DE/DX = 0.0004 ! ! R14 R(8,14) 0.9747 -DE/DX = 0.0004 ! ! A1 A(2,1,3) 118.3381 -DE/DX = 0.0 ! ! A2 A(2,1,10) 121.2586 -DE/DX = 0.0 ! ! A3 A(3,1,10) 120.4033 -DE/DX = 0.0 ! ! A4 A(1,2,5) 118.6492 -DE/DX = -0.0001 ! ! A5 A(1,2,11) 122.126 -DE/DX = 0.0001 ! ! A6 A(5,2,11) 119.2248 -DE/DX = 0.0 ! ! A7 A(1,3,7) 123.8912 -DE/DX = 0.0001 ! ! A8 A(1,3,12) 120.2476 -DE/DX = 0.0 ! ! A9 A(7,3,12) 115.8612 -DE/DX = -0.0001 ! ! A10 A(5,4,7) 123.4484 -DE/DX = 0.0001 ! ! A11 A(5,4,13) 120.141 -DE/DX = -0.0001 ! ! A12 A(7,4,13) 116.4101 -DE/DX = 0.0 ! ! A13 A(2,5,4) 118.3737 -DE/DX = 0.0 ! ! A14 A(2,5,6) 118.6768 -DE/DX = 0.0001 ! ! A15 A(4,5,6) 122.9494 -DE/DX = -0.0001 ! ! A16 A(5,6,8) 112.8869 -DE/DX = 0.0 ! ! A17 A(5,6,9) 124.7493 -DE/DX = -0.0002 ! ! A18 A(8,6,9) 122.3637 -DE/DX = 0.0001 ! ! A19 A(3,7,4) 117.2993 -DE/DX = -0.0002 ! ! A20 A(6,8,14) 105.8528 -DE/DX = -0.0002 ! ! D1 D(3,1,2,5) 0.0412 -DE/DX = 0.0 ! ! D2 D(3,1,2,11) 180.0455 -DE/DX = 0.0 ! ! D3 D(10,1,2,5) 180.0028 -DE/DX = 0.0 ! ! D4 D(10,1,2,11) 0.0071 -DE/DX = 0.0 ! ! D5 D(2,1,3,7) -0.0485 -DE/DX = 0.0 ! ! D6 D(2,1,3,12) -180.0034 -DE/DX = 0.0 ! ! D7 D(10,1,3,7) -180.0105 -DE/DX = 0.0 ! ! D8 D(10,1,3,12) 0.0346 -DE/DX = 0.0 ! ! D9 D(1,2,5,4) 0.0266 -DE/DX = 0.0 ! ! D10 D(1,2,5,6) -179.936 -DE/DX = 0.0 ! ! D11 D(11,2,5,4) 180.0224 -DE/DX = 0.0 ! ! D12 D(11,2,5,6) 0.0598 -DE/DX = 0.0 ! ! D13 D(1,3,7,4) -0.0177 -DE/DX = 0.0 ! ! D14 D(12,3,7,4) -180.061 -DE/DX = 0.0 ! ! D15 D(7,4,5,2) -0.0983 -DE/DX = 0.0001 ! ! D16 D(7,4,5,6) -180.1374 -DE/DX = 0.0001 ! ! D17 D(13,4,5,2) 180.1611 -DE/DX = -0.0001 ! ! D18 D(13,4,5,6) 0.122 -DE/DX = -0.0001 ! ! D19 D(5,4,7,3) 0.0927 -DE/DX = -0.0001 ! ! D20 D(13,4,7,3) -180.1578 -DE/DX = 0.0001 ! ! D21 D(2,5,6,8) -179.6521 -DE/DX = -0.0001 ! ! D22 D(2,5,6,9) 0.2915 -DE/DX = 0.0 ! ! D23 D(4,5,6,8) 0.3871 -DE/DX = -0.0001 ! ! D24 D(4,5,6,9) -179.6693 -DE/DX = 0.0 ! ! D25 D(5,6,8,14) -179.6737 -DE/DX = -0.0001 ! ! D26 D(9,6,8,14) 0.3813 -DE/DX = -0.0001 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389767 0.000000 3 C 1.397731 2.393582 0.000000 4 C 2.732295 2.406179 2.285862 0.000000 5 C 2.399154 1.399709 2.724319 1.401945 0.000000 6 C 3.753153 2.482098 4.209671 2.537112 1.485354 7 N 2.415742 2.806540 1.339473 1.337175 2.412477 8 O 4.770770 3.656067 4.900390 2.777696 2.371844 9 O 4.244888 2.858213 5.002591 3.656117 2.394761 10 H 1.085310 2.162104 2.160319 3.816609 3.396213 11 H 2.170818 1.085007 3.396572 3.389957 2.149277 12 H 2.161207 3.386721 1.088369 3.254423 3.812273 13 H 3.818087 3.396636 3.256638 1.086053 2.161950 14 H 5.568080 4.349842 5.816631 3.744256 3.189591 6 7 8 9 10 6 C 0.000000 7 N 3.776735 0.000000 8 O 1.359612 4.114282 0.000000 9 O 1.213803 4.802850 2.255803 0.000000 10 H 4.640993 3.383967 5.756076 4.939800 0.000000 11 H 2.666135 3.891274 4.000890 2.546710 2.529939 12 H 5.297567 2.061682 5.951042 6.078429 2.495244 13 H 2.772243 2.063842 2.453190 3.983357 4.901978 14 H 1.876868 5.081426 0.974715 2.277306 6.499599 11 12 13 14 11 H 0.000000 12 H 4.312684 0.000000 13 H 4.295671 4.119448 0.000000 14 H 4.497402 6.880955 3.406186 0.000000 Framework group C1[X(C6H5NO2)] Deg. of freedom 36 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.924645 1.139828 0.002221 2 6 0 0.537466 1.224612 0.002491 3 6 0 2.511824 -0.128582 -0.000841 4 6 0 0.482609 -1.180939 -0.000957 5 6 0 -0.207305 0.039498 0.000577 6 6 0 -1.689935 0.129401 -0.000590 7 7 0 1.816576 -1.273491 -0.002602 8 8 0 -2.293554 -1.088858 0.005186 9 8 0 -2.320151 1.166765 -0.005082 10 1 0 2.543364 2.031502 0.003702 11 1 0 0.017610 2.176971 0.004065 12 1 0 3.595350 -0.231139 -0.001195 13 1 0 -0.066631 -2.117864 -0.005099 14 1 0 -3.251917 -0.911197 -0.001504 --------------------------------------------------------------------- Rotational constants (GHZ): 3.9381113 1.2386529 0.9422824 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.20516 -19.14773 -14.34236 -10.33259 -10.23908 Alpha occ. eigenvalues -- -10.23860 -10.22284 -10.22060 -10.21253 -1.11301 Alpha occ. eigenvalues -- -1.02278 -0.95366 -0.82417 -0.78398 -0.68237 Alpha occ. eigenvalues -- -0.64490 -0.60682 -0.54417 -0.51505 -0.48958 Alpha occ. eigenvalues -- -0.48018 -0.45788 -0.45395 -0.41632 -0.40556 Alpha occ. eigenvalues -- -0.40407 -0.38342 -0.32937 -0.29789 -0.29153 Alpha occ. eigenvalues -- -0.27660 -0.26360 Alpha virt. eigenvalues -- -0.06136 -0.03156 0.04329 0.06865 0.10094 Alpha virt. eigenvalues -- 0.14759 0.15505 0.15562 0.17494 0.22805 Alpha virt. eigenvalues -- 0.23273 0.27249 0.28380 0.29307 0.35817 Alpha virt. eigenvalues -- 0.39343 0.43745 0.44860 0.49036 0.53640 Alpha virt. eigenvalues -- 0.54915 0.55557 0.58101 0.58322 0.58489 Alpha virt. eigenvalues -- 0.60248 0.62106 0.63020 0.63786 0.65983 Alpha virt. eigenvalues -- 0.68816 0.72609 0.73793 0.78511 0.80148 Alpha virt. eigenvalues -- 0.81555 0.83187 0.85173 0.85999 0.87097 Alpha virt. eigenvalues -- 0.87971 0.91942 0.92168 0.96449 0.99366 Alpha virt. eigenvalues -- 1.00505 1.03252 1.04371 1.06565 1.14167 Alpha virt. eigenvalues -- 1.18361 1.23081 1.23179 1.28118 1.28465 Alpha virt. eigenvalues -- 1.32896 1.39002 1.40904 1.43027 1.45439 Alpha virt. eigenvalues -- 1.46803 1.49082 1.50548 1.50869 1.66191 Alpha virt. eigenvalues -- 1.68028 1.70118 1.76448 1.76964 1.78506 Alpha virt. eigenvalues -- 1.79775 1.84574 1.87405 1.87986 1.91105 Alpha virt. eigenvalues -- 1.94031 2.01313 2.05183 2.10660 2.11756 Alpha virt. eigenvalues -- 2.15260 2.16154 2.19038 2.24416 2.29920 Alpha virt. eigenvalues -- 2.30034 2.34974 2.36714 2.46247 2.46612 Alpha virt. eigenvalues -- 2.53652 2.58896 2.61923 2.64902 2.67920 Alpha virt. eigenvalues -- 2.70331 2.73962 2.76867 2.80375 2.90822 Alpha virt. eigenvalues -- 2.98033 3.06224 3.14993 3.39375 3.84338 Alpha virt. eigenvalues -- 4.05288 4.05788 4.10857 4.20432 4.23652 Alpha virt. eigenvalues -- 4.35195 4.44560 4.64936 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 C -0.147005 2 C -0.120653 3 C 0.051264 4 C 0.016830 5 C 0.050964 6 C 0.539077 7 N -0.411195 8 O -0.579795 9 O -0.468868 10 H 0.148650 11 H 0.177955 12 H 0.152723 13 H 0.174550 14 H 0.415502 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.001645 2 C 0.057302 3 C 0.203986 4 C 0.191380 5 C 0.050964 6 C 0.539077 7 N -0.411195 8 O -0.164292 9 O -0.468868 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 Sum of Mulliken charges= -0.00000 Electronic spatial extent (au): = 1146.4797 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1718 Y= 0.5722 Z= -0.0008 Tot= 0.5975 1\1\GINC-CHAROLAIS\FOpt\RB3LYP\6-31G(d)\C6H5N1O2\MILO\17-Jan-2007\0\\# T B3LYP/6-31G* OPT=(GDIIS,LOOSE)\\niacin_3552\\0,1\C,-1.8688965206,-1. 2221054427,-0.1309747619\C,-0.4795891294,-1.244173515,-0.1028519834\C, -2.51450553,0.015142912,-0.0531480359\C,-0.5371346479,1.1546647234,0.0 759284671\C,0.2088649964,-0.0300608241,0.0027206927\C,1.6937676071,-0. 0528234348,0.0313805488\N,-1.8736343464,1.1869680105,0.0483317787\O,2. 239544056,1.1873669542,0.1436291614\O,2.3717217505,-1.0574209962,-0.03 5542008\H,-2.4451668075,-2.1382256239,-0.2118064468\H,0.0840492825,-2. 1695269721,-0.1600606247\H,-3.6013888553,0.06858038,-0.0725256325\H,-0 .032309011,2.1129354172,0.15579484\H,3.2050887094,1.0540265474,0.14724 86221\\Version=IA64L-G03RevC.02\State=1-A\HF=-436.8568654\RMSD=4.609e- 09\RMSF=6.321e-04\Dipole=-0.0569843,-0.2272651,-0.0188907\PG=C01 [X(C6 H5N1O2)]\\@ TRUTH, IN SCIENCE, CAN BE DEFINED AS THE WORKING HYPOTHESIS BEST FITTED TO OPEN THE WAY TO THE NEXT BETTER ONE. -- KONRAD LORENZ Job cpu time: 0 days 0 hours 5 minutes 6.0 seconds. File lengths (MBytes): RWF= 22 Int= 0 D2E= 0 Chk= 33 Scr= 1 Normal termination of Gaussian 03 at Wed Jan 17 18:20:43 2007. Initial command: /usr2/g03/l1.exe /charolais/data/milo/scratch/Gau-9682.inp -scrdir=/charolais/data/milo/scratch/ Entering Link 1 = /usr2/g03/l1.exe PID= 10181. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the 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 03, Revision C.02, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Wallingford CT, 2004. ****************************************** Gaussian 03: IA64L-G03RevC.02 12-Jun-2004 17-Jan-2007 ****************************************** %mem=1gb %nproc=4 Will use up to 4 processors via shared memory. %chk=temp.chk ------------------------------------------------- #t pbe1pbe/3-21g** guess=read geom=checkpoint nmr ------------------------------------------------- ----------- niacin_3552 ----------- Redundant internal coordinates taken from checkpoint file: temp.chk Charge = 0 Multiplicity = 1 C,0,-1.8688965206,-1.2221054427,-0.1309747619 C,0,-0.4795891294,-1.244173515,-0.1028519834 C,0,-2.51450553,0.015142912,-0.0531480359 C,0,-0.5371346479,1.1546647234,0.0759284671 C,0,0.2088649964,-0.0300608241,0.0027206927 C,0,1.6937676071,-0.0528234348,0.0313805488 N,0,-1.8736343464,1.1869680105,0.0483317787 O,0,2.239544056,1.1873669542,0.1436291614 O,0,2.3717217505,-1.0574209962,-0.035542008 H,0,-2.4451668075,-2.1382256239,-0.2118064468 H,0,0.0840492825,-2.1695269721,-0.1600606247 H,0,-3.6013888553,0.06858038,-0.0725256325 H,0,-0.032309011,2.1129354172,0.15579484 H,0,3.2050887094,1.0540265474,0.1472486221 Recover connectivity data from disk. Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389767 0.000000 3 C 1.397731 2.393582 0.000000 4 C 2.732295 2.406179 2.285862 0.000000 5 C 2.399154 1.399709 2.724319 1.401945 0.000000 6 C 3.753153 2.482098 4.209671 2.537112 1.485354 7 N 2.415742 2.806540 1.339473 1.337175 2.412477 8 O 4.770770 3.656067 4.900390 2.777696 2.371844 9 O 4.244888 2.858213 5.002591 3.656117 2.394761 10 H 1.085310 2.162104 2.160319 3.816609 3.396213 11 H 2.170818 1.085007 3.396572 3.389957 2.149277 12 H 2.161207 3.386721 1.088369 3.254423 3.812273 13 H 3.818087 3.396636 3.256638 1.086053 2.161950 14 H 5.568080 4.349842 5.816631 3.744256 3.189591 6 7 8 9 10 6 C 0.000000 7 N 3.776735 0.000000 8 O 1.359612 4.114282 0.000000 9 O 1.213803 4.802850 2.255803 0.000000 10 H 4.640993 3.383967 5.756076 4.939800 0.000000 11 H 2.666135 3.891274 4.000890 2.546710 2.529939 12 H 5.297567 2.061682 5.951042 6.078429 2.495244 13 H 2.772243 2.063842 2.453190 3.983357 4.901978 14 H 1.876868 5.081426 0.974715 2.277306 6.499599 11 12 13 14 11 H 0.000000 12 H 4.312684 0.000000 13 H 4.295671 4.119448 0.000000 14 H 4.497402 6.880955 3.406186 0.000000 Framework group C1[X(C6H5NO2)] Deg. of freedom 36 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.924645 1.139828 0.002221 2 6 0 0.537466 1.224612 0.002491 3 6 0 2.511824 -0.128582 -0.000841 4 6 0 0.482609 -1.180939 -0.000957 5 6 0 -0.207305 0.039498 0.000577 6 6 0 -1.689935 0.129401 -0.000590 7 7 0 1.816576 -1.273491 -0.002602 8 8 0 -2.293554 -1.088858 0.005186 9 8 0 -2.320151 1.166765 -0.005082 10 1 0 2.543364 2.031502 0.003702 11 1 0 0.017610 2.176971 0.004065 12 1 0 3.595350 -0.231139 -0.001195 13 1 0 -0.066631 -2.117864 -0.005099 14 1 0 -3.251917 -0.911197 -0.001504 --------------------------------------------------------------------- Rotational constants (GHZ): 3.9381113 1.2386529 0.9422824 106 basis functions, 165 primitive gaussians, 106 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 407.5465598996 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the checkpoint file: temp.chk Initial guess orbital symmetries: 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) 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) SCF Done: E(RPBE+HF-PBE) = -433.979025656 A.U. after 12 cycles Convg = 0.7983D-08 -V/T = 2.0080 S**2 = 0.0000 NROrb= 106 NOA= 32 NOB= 32 NVA= 74 NVB= 74 Differentiating once with respect to magnetic field using GIAOs. Electric field/nuclear overlap derivatives assumed to be zero. Calculating GIAO nuclear magnetic shielding tensors. SCF GIAO Magnetic shielding tensor (ppm): 1 C Isotropic = 96.0312 Anisotropy = 155.5289 XX= 66.9927 YX= -27.7761 ZX= -0.0114 XY= -44.0263 YY= 21.3843 ZY= -0.3290 XZ= -0.0704 YZ= -0.2982 ZZ= 199.7166 Eigenvalues: 1.6566 86.7199 199.7171 2 C Isotropic = 84.3586 Anisotropy = 179.8398 XX= 45.9260 YX= 26.7162 ZX= 0.0605 XY= 23.1909 YY= 2.8985 ZY= -0.3481 XZ= -0.0593 YZ= -0.3043 ZZ= 204.2512 Eigenvalues: -8.5354 57.3594 204.2518 3 C Isotropic = 68.3083 Anisotropy = 159.4562 XX= -28.6522 YX= 3.3403 ZX= 0.1229 XY= -20.9725 YY= 58.9652 ZY= -0.2140 XZ= 0.1574 YZ= -0.1940 ZZ= 174.6120 Eigenvalues: -29.5305 59.8430 174.6125 4 C Isotropic = 70.2761 Anisotropy = 154.1954 XX= 21.8695 YX= -53.6664 ZX= -0.1486 XY= -19.6949 YY= 15.8870 ZY= -0.4130 XZ= 0.0241 YZ= -0.4553 ZZ= 173.0718 Eigenvalues: -17.9249 55.6801 173.0730 5 C Isotropic = 94.8473 Anisotropy = 136.9062 XX= 12.6820 YX= 2.3684 ZX= -0.0662 XY= 17.2550 YY= 85.7428 ZY= -0.1379 XZ= -0.2555 YZ= -0.4867 ZZ= 186.1169 Eigenvalues: 11.3872 87.0364 186.1181 6 C Isotropic = 56.3907 Anisotropy = 79.7355 XX= 4.8184 YX= -43.0605 ZX= 0.1217 XY= -68.1979 YY= 54.8090 ZY= 0.2480 XZ= 0.1882 YZ= 0.4528 ZZ= 109.5446 Eigenvalues: -31.1737 90.7980 109.5477 7 N Isotropic = -42.6419 Anisotropy = 541.8887 XX= -299.7372 YX= -107.2481 ZX= 0.2593 XY= -104.2825 YY= -146.8031 ZY= -0.9469 XZ= 0.5063 YZ= -1.0287 ZZ= 318.6145 Eigenvalues: -353.7827 -92.7603 318.6172 8 O Isotropic = 167.2764 Anisotropy = 169.0743 XX= 83.3685 YX= 52.1059 ZX= -0.8183 XY= 171.9486 YY= 216.1645 ZY= 0.6210 XZ= -0.4519 YZ= -0.1298 ZZ= 202.2962 Eigenvalues: 19.5381 202.2985 279.9927 9 O Isotropic = -52.5217 Anisotropy = 542.5245 XX= -194.3759 YX= 34.5645 ZX= -0.3293 XY= 25.5027 YY= -272.3332 ZY= 2.8389 XZ= -0.7622 YZ= 3.4305 ZZ= 309.1441 Eigenvalues: -282.5785 -184.1478 309.1613 10 H Isotropic = 24.3591 Anisotropy = 3.5933 XX= 26.7067 YX= 0.1733 ZX= 0.0010 XY= -0.8043 YY= 24.6780 ZY= 0.0037 XZ= -0.0056 YZ= 0.0056 ZZ= 21.6926 Eigenvalues: 21.6926 24.6301 26.7546 11 H Isotropic = 23.3563 Anisotropy = 5.5878 XX= 26.2323 YX= 1.3796 ZX= 0.0076 XY= 1.4365 YY= 24.7469 ZY= 0.0027 XZ= 0.0142 YZ= 0.0075 ZZ= 19.0899 Eigenvalues: 19.0898 23.8976 27.0816 12 H Isotropic = 22.8124 Anisotropy = 4.9256 XX= 23.1769 YX= -0.9400 ZX= -0.0039 XY= -1.5400 YY= 25.5694 ZY= 0.0097 XZ= 0.0003 YZ= 0.0135 ZZ= 19.6909 Eigenvalues: 19.6909 22.6502 26.0962 13 H Isotropic = 22.2501 Anisotropy = 7.3541 XX= 24.4138 YX= -3.2120 ZX= -0.0192 XY= -2.0425 YY= 24.6326 ZY= 0.0070 XZ= -0.0123 YZ= 0.0377 ZZ= 17.7039 Eigenvalues: 17.7038 21.8937 27.1528 14 H Isotropic = 26.3113 Anisotropy = 12.5304 XX= 33.5932 YX= 2.2179 ZX= 0.0273 XY= 5.3502 YY= 21.3006 ZY= 0.0503 XZ= 0.0602 YZ= 0.0362 ZZ= 24.0402 Eigenvalues: 20.2289 24.0401 34.6649 End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.17398 -19.12222 -14.33431 -10.32489 -10.23392 Alpha occ. eigenvalues -- -10.23327 -10.21884 -10.21770 -10.20770 -1.15677 Alpha occ. eigenvalues -- -1.06590 -1.00335 -0.86023 -0.81583 -0.70983 Alpha occ. eigenvalues -- -0.67169 -0.62956 -0.56936 -0.53598 -0.51047 Alpha occ. eigenvalues -- -0.48932 -0.48023 -0.47090 -0.43240 -0.42558 Alpha occ. eigenvalues -- -0.41059 -0.39792 -0.33363 -0.31305 -0.29971 Alpha occ. eigenvalues -- -0.29276 -0.26557 Alpha virt. eigenvalues -- -0.05526 -0.02387 0.05407 0.10526 0.13095 Alpha virt. eigenvalues -- 0.16671 0.17858 0.19144 0.20967 0.25165 Alpha virt. eigenvalues -- 0.25585 0.29617 0.31492 0.33130 0.40466 Alpha virt. eigenvalues -- 0.46947 0.50881 0.52740 0.67605 0.70524 Alpha virt. eigenvalues -- 0.72395 0.72478 0.73964 0.76338 0.78245 Alpha virt. eigenvalues -- 0.80429 0.81107 0.83704 0.84651 0.85352 Alpha virt. eigenvalues -- 0.88611 0.91256 0.97250 0.98703 1.03141 Alpha virt. eigenvalues -- 1.07690 1.13932 1.20570 1.22386 1.24115 Alpha virt. eigenvalues -- 1.33776 1.35980 1.39101 1.42202 1.43707 Alpha virt. eigenvalues -- 1.46926 1.48065 1.56362 1.59655 1.62023 Alpha virt. eigenvalues -- 1.65067 1.67795 1.74156 1.82559 1.91085 Alpha virt. eigenvalues -- 1.97356 2.02709 2.05474 2.08382 2.11170 Alpha virt. eigenvalues -- 2.22941 2.27276 2.35265 2.42006 2.49977 Alpha virt. eigenvalues -- 2.61764 2.68409 2.71186 2.76022 2.77860 Alpha virt. eigenvalues -- 2.81971 3.04628 3.17614 3.51167 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 C -0.201223 2 C -0.049695 3 C 0.144841 4 C 0.191597 5 C -0.238338 6 C 0.689867 7 N -0.583090 8 O -0.479485 9 O -0.499834 10 H 0.163942 11 H 0.188350 12 H 0.182557 13 H 0.199182 14 H 0.291327 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.037281 2 C 0.138656 3 C 0.327398 4 C 0.390779 5 C -0.238338 6 C 0.689867 7 N -0.583090 8 O -0.188158 9 O -0.499834 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 Sum of Mulliken charges= -0.00000 Electronic spatial extent (au): = 1146.9111 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1429 Y= 0.7511 Z= -0.0030 Tot= 0.7646 1\1\GINC-CHAROLAIS\SP\RPBE1PBE\3-21G**\C6H5N1O2\MILO\17-Jan-2007\0\\#T PBE1PBE/3-21G** GUESS=READ GEOM=CHECKPOINT NMR\\niacin_3552\\0,1\C,0, -1.8688965206,-1.2221054427,-0.1309747619\C,0,-0.4795891294,-1.2441735 15,-0.1028519834\C,0,-2.51450553,0.015142912,-0.0531480359\C,0,-0.5371 346479,1.1546647234,0.0759284671\C,0,0.2088649964,-0.0300608241,0.0027 206927\C,0,1.6937676071,-0.0528234348,0.0313805488\N,0,-1.8736343464,1 .1869680105,0.0483317787\O,0,2.239544056,1.1873669542,0.1436291614\O,0 ,2.3717217505,-1.0574209962,-0.035542008\H,0,-2.4451668075,-2.13822562 39,-0.2118064468\H,0,0.0840492825,-2.1695269721,-0.1600606247\H,0,-3.6 013888553,0.06858038,-0.0725256325\H,0,-0.032309011,2.1129354172,0.155 79484\H,0,3.2050887094,1.0540265474,0.1472486221\\Version=IA64L-G03Rev C.02\State=1-A\HF=-433.9790257\RMSD=7.983e-09\Dipole=0.0699938,-0.2917 13,-0.0219886\PG=C01 [X(C6H5N1O2)]\\@ IN THIS SHORT LIFE THAT ONLY LASTS AN HOUR HOW MUCH, HOW LITTLE, IS WITHIN OUR POWER.... EMILY DICKINSON BOLTS OF MELODY NO. 521 Job cpu time: 0 days 0 hours 0 minutes 22.5 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 33 Scr= 1 Normal termination of Gaussian 03 at Wed Jan 17 18:21:08 2007.