Entering Gaussian System, Link 0=g03 Initial command: /usr2/g03/l1.exe /charolais/data/milo/scratch/Gau-6448.inp -scrdir=/charolais/data/milo/scratch/ Entering Link 1 = /usr2/g03/l1.exe PID= 6449. 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 3-Oct-2006 ****************************************** %mem=1gb %nproc=10 Will use up to 10 processors via shared memory. %chk=temp.chk --------------------------------- #t b3lyp/6-31g* opt=(gdiis,loose) --------------------------------- ------------------ 4_nitrophenol_4127 ------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.4502 -1.1541 0. C -0.4374 1.2616 0. C 0.9572 -1.1691 0. C 0.9705 1.2613 0. C -1.1911 0.0573 0. C 1.673 0.042 0. N -2.5357 0.061 0. O 2.9288 0.0362 0. O -3.1905 1.0336 0. O -3.1942 -0.9049 0. H -0.9281 -2.0577 0. H -0.908 2.1696 0. H 1.4537 -2.0631 0. H 1.4771 2.1502 0. H 3.3749 -0.7238 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 1.4075 estimate D2E/DX2 ! ! R2 R(1,5) 1.42 estimate D2E/DX2 ! ! R3 R(1,11) 1.0222 estimate D2E/DX2 ! ! R4 R(2,4) 1.4079 estimate D2E/DX2 ! ! R5 R(2,5) 1.4207 estimate D2E/DX2 ! ! R6 R(2,12) 1.0227 estimate D2E/DX2 ! ! R7 R(3,6) 1.4068 estimate D2E/DX2 ! ! R8 R(3,13) 1.0226 estimate D2E/DX2 ! ! R9 R(4,6) 1.4072 estimate D2E/DX2 ! ! R10 R(4,14) 1.0231 estimate D2E/DX2 ! ! R11 R(5,7) 1.3446 estimate D2E/DX2 ! ! R12 R(6,8) 1.2558 estimate D2E/DX2 ! ! R13 R(7,9) 1.1725 estimate D2E/DX2 ! ! R14 R(7,10) 1.169 estimate D2E/DX2 ! ! R15 R(8,15) 0.8813 estimate D2E/DX2 ! ! A1 A(3,1,5) 122.0609 estimate D2E/DX2 ! ! A2 A(3,1,11) 117.263 estimate D2E/DX2 ! ! A3 A(5,1,11) 120.6761 estimate D2E/DX2 ! ! A4 A(4,2,5) 122.0278 estimate D2E/DX2 ! ! A5 A(4,2,12) 117.4091 estimate D2E/DX2 ! ! A6 A(5,2,12) 120.5631 estimate D2E/DX2 ! ! A7 A(1,3,6) 119.9739 estimate D2E/DX2 ! ! A8 A(1,3,13) 119.6571 estimate D2E/DX2 ! ! A9 A(6,3,13) 120.3691 estimate D2E/DX2 ! ! A10 A(2,4,6) 119.9606 estimate D2E/DX2 ! ! A11 A(2,4,14) 119.6674 estimate D2E/DX2 ! ! A12 A(6,4,14) 120.372 estimate D2E/DX2 ! ! A13 A(1,5,2) 116.5098 estimate D2E/DX2 ! ! A14 A(1,5,7) 121.6079 estimate D2E/DX2 ! ! A15 A(2,5,7) 121.8823 estimate D2E/DX2 ! ! A16 A(3,6,4) 119.4671 estimate D2E/DX2 ! ! A17 A(3,6,8) 120.3199 estimate D2E/DX2 ! ! A18 A(4,6,8) 120.213 estimate D2E/DX2 ! ! A19 A(5,7,9) 124.108 estimate D2E/DX2 ! ! A20 A(5,7,10) 124.1265 estimate D2E/DX2 ! ! A21 A(9,7,10) 111.7656 estimate D2E/DX2 ! ! A22 A(6,8,15) 120.6764 estimate D2E/DX2 ! ! D1 D(5,1,3,6) 0.0 estimate D2E/DX2 ! ! D2 D(5,1,3,13) 180.0 estimate D2E/DX2 ! ! D3 D(11,1,3,6) 180.0 estimate D2E/DX2 ! ! D4 D(11,1,3,13) 0.0 estimate D2E/DX2 ! ! D5 D(3,1,5,2) 0.0 estimate D2E/DX2 ! ! D6 D(3,1,5,7) 180.0 estimate D2E/DX2 ! ! D7 D(11,1,5,2) 180.0 estimate D2E/DX2 ! ! D8 D(11,1,5,7) 0.0 estimate D2E/DX2 ! ! D9 D(5,2,4,6) 0.0 estimate D2E/DX2 ! ! D10 D(5,2,4,14) 180.0 estimate D2E/DX2 ! ! D11 D(12,2,4,6) 180.0 estimate D2E/DX2 ! ! D12 D(12,2,4,14) 0.0 estimate D2E/DX2 ! ! D13 D(4,2,5,1) 0.0 estimate D2E/DX2 ! ! D14 D(4,2,5,7) 180.0 estimate D2E/DX2 ! ! D15 D(12,2,5,1) 180.0 estimate D2E/DX2 ! ! D16 D(12,2,5,7) 0.0 estimate D2E/DX2 ! ! D17 D(1,3,6,4) 0.0 estimate D2E/DX2 ! ! D18 D(1,3,6,8) 180.0 estimate D2E/DX2 ! ! D19 D(13,3,6,4) 180.0 estimate D2E/DX2 ! ! D20 D(13,3,6,8) 0.0 estimate D2E/DX2 ! ! D21 D(2,4,6,3) 0.0 estimate D2E/DX2 ! ! D22 D(2,4,6,8) 180.0 estimate D2E/DX2 ! ! D23 D(14,4,6,3) 180.0 estimate D2E/DX2 ! ! D24 D(14,4,6,8) 0.0 estimate D2E/DX2 ! ! D25 D(1,5,7,9) 180.0 estimate D2E/DX2 ! ! D26 D(1,5,7,10) 0.0 estimate D2E/DX2 ! ! D27 D(2,5,7,9) 0.0 estimate D2E/DX2 ! ! D28 D(2,5,7,10) 180.0 estimate D2E/DX2 ! ! D29 D(3,6,8,15) 0.0 estimate D2E/DX2 ! ! D30 D(4,6,8,15) 180.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Number of steps in this run= 77 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.415734 0.000000 3 C 1.407480 2.802358 0.000000 4 C 2.802239 1.407900 2.430436 0.000000 5 C 1.420008 1.420705 2.473712 2.474294 0.000000 6 C 2.436931 2.437460 1.406817 1.407195 2.864141 7 N 2.413665 2.417499 3.703174 3.705963 1.344605 8 O 3.582521 3.582305 2.310834 2.309937 4.119954 9 O 3.506462 2.762525 4.696307 4.167225 2.225031 10 O 2.755292 3.506233 4.159799 4.694374 2.222215 11 H 1.022194 3.355375 2.084218 3.823669 2.131289 12 H 3.355080 1.022706 3.824381 2.086569 2.131187 13 H 2.109767 3.824904 1.022618 3.359333 3.389847 14 H 3.825295 2.110668 3.359769 1.023126 3.391094 15 H 3.849227 4.298307 2.458366 3.117974 4.632329 6 7 8 9 10 6 C 0.000000 7 N 4.208743 0.000000 8 O 1.255813 5.464556 0.000000 9 O 4.963557 1.172482 6.200052 0.000000 10 O 4.958453 1.169010 6.194901 1.938504 0.000000 11 H 3.342822 2.659562 4.388632 3.830743 2.542471 12 H 3.344883 2.663757 4.390038 2.549569 3.831352 13 H 2.116492 4.519636 2.565732 5.581948 4.790031 14 H 2.117282 4.524082 2.564455 4.799301 5.581638 15 H 1.866256 5.962475 0.881252 6.796538 6.571596 11 12 13 14 15 11 H 0.000000 12 H 4.227348 0.000000 13 H 2.381806 4.846997 0.000000 14 H 4.846794 2.385179 4.213365 0.000000 15 H 4.505008 5.168655 2.341951 3.444056 0.000000 Framework group CS[SG(C6H5NO3)] Deg. of freedom 27 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.195904 -0.016006 0.000000 2 6 0 1.219548 0.020885 0.000000 3 6 0 -1.181953 -1.423417 0.000000 4 6 0 1.248207 -1.386724 0.000000 5 6 0 0.000000 0.749654 0.000000 6 6 0 0.043614 -2.114154 0.000000 7 7 0 -0.023958 2.094046 0.000000 8 8 0 0.063646 -3.369808 0.000000 9 8 0 0.934968 2.768713 0.000000 10 8 0 -1.003198 2.732539 0.000000 11 1 0 -2.109143 0.443207 0.000000 12 1 0 2.117676 0.510062 0.000000 13 1 0 -2.065551 -1.938200 0.000000 14 1 0 2.147339 -1.874933 0.000000 15 1 0 -0.687018 -3.831446 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2462189 0.8215219 0.6883466 160 basis functions, 300 primitive gaussians, 160 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 504.4655248636 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 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') (A") (A") (A") (A') Virtual (A") (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') 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) = -511.893984746 A.U. after 15 cycles Convg = 0.7125D-08 -V/T = 2.0060 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') (A") (A") (A") (A') Virtual (A") (A") (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A") (A") (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.21676 -19.13777 -19.13691 -14.55263 -10.28942 Alpha occ. eigenvalues -- -10.24413 -10.22333 -10.22235 -10.21068 -10.20804 Alpha occ. eigenvalues -- -1.27128 -1.15558 -1.04280 -0.89653 -0.83342 Alpha occ. eigenvalues -- -0.78048 -0.73694 -0.66504 -0.63570 -0.59294 Alpha occ. eigenvalues -- -0.55246 -0.53485 -0.51854 -0.48845 -0.48006 Alpha occ. eigenvalues -- -0.46828 -0.45509 -0.43988 -0.41307 -0.36457 Alpha occ. eigenvalues -- -0.36417 -0.31087 -0.28378 -0.27462 -0.25314 Alpha occ. eigenvalues -- -0.24016 Alpha virt. eigenvalues -- -0.06988 -0.03209 0.03767 0.05684 0.10402 Alpha virt. eigenvalues -- 0.14427 0.14936 0.17383 0.19322 0.22102 Alpha virt. eigenvalues -- 0.23748 0.25179 0.29072 0.31862 0.34455 Alpha virt. eigenvalues -- 0.36266 0.39905 0.47056 0.49159 0.49746 Alpha virt. eigenvalues -- 0.51192 0.55413 0.56392 0.56542 0.57399 Alpha virt. eigenvalues -- 0.58487 0.59964 0.60635 0.63330 0.64284 Alpha virt. eigenvalues -- 0.65130 0.72193 0.72945 0.73724 0.78998 Alpha virt. eigenvalues -- 0.79151 0.81033 0.85941 0.86268 0.88328 Alpha virt. eigenvalues -- 0.89535 0.92041 0.92511 0.93546 0.94613 Alpha virt. eigenvalues -- 0.95551 0.97653 0.99709 1.00404 1.00855 Alpha virt. eigenvalues -- 1.04686 1.07665 1.13495 1.15076 1.18961 Alpha virt. eigenvalues -- 1.20472 1.23916 1.28809 1.33545 1.34235 Alpha virt. eigenvalues -- 1.37456 1.38874 1.42249 1.42333 1.45744 Alpha virt. eigenvalues -- 1.46678 1.48905 1.49354 1.67520 1.68035 Alpha virt. eigenvalues -- 1.70315 1.72169 1.76430 1.81173 1.81477 Alpha virt. eigenvalues -- 1.87081 1.87221 1.89964 1.90091 1.93509 Alpha virt. eigenvalues -- 1.96270 2.00354 2.01233 2.02485 2.03194 Alpha virt. eigenvalues -- 2.05216 2.08733 2.08932 2.11278 2.21658 Alpha virt. eigenvalues -- 2.23563 2.24201 2.27564 2.39615 2.40381 Alpha virt. eigenvalues -- 2.46747 2.50401 2.53187 2.56093 2.61248 Alpha virt. eigenvalues -- 2.64576 2.70515 2.71950 2.72943 2.74323 Alpha virt. eigenvalues -- 2.77279 2.82662 2.93400 2.96309 2.99730 Alpha virt. eigenvalues -- 3.11397 3.14074 3.33440 3.43543 3.75525 Alpha virt. eigenvalues -- 3.93407 4.05501 4.07975 4.09365 4.11756 Alpha virt. eigenvalues -- 4.30293 4.31416 4.46351 4.75902 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 C -0.145532 2 C -0.147335 3 C -0.205204 4 C -0.165135 5 C 0.328258 6 C 0.360888 7 N 0.355289 8 O -0.560579 9 O -0.432024 10 O -0.430809 11 H 0.168828 12 H 0.171135 13 H 0.131517 14 H 0.148961 15 H 0.421740 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.023296 2 C 0.023801 3 C -0.073687 4 C -0.016173 5 C 0.328258 6 C 0.360888 7 N 0.355289 8 O -0.138838 9 O -0.432024 10 O -0.430809 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 Sum of Mulliken charges= -0.00000 Electronic spatial extent (au): = 1508.3528 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.2018 Y= -6.8911 Z= 0.0000 Tot= 6.9952 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Internal Forces: Max 0.156610456 RMS 0.040263378 Step number 1 out of a maximum of 77 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- first step. Eigenvalues --- 0.01842 0.01892 0.01908 0.01955 0.01989 Eigenvalues --- 0.01993 0.01995 0.02030 0.02288 0.02425 Eigenvalues --- 0.02425 0.03599 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.22000 0.22958 0.24000 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.39897 Eigenvalues --- 0.39953 0.42933 0.43682 0.43843 0.43909 Eigenvalues --- 0.43923 0.43990 0.44368 0.44460 0.56185 Eigenvalues --- 0.76548 0.81125 1.19961 1.220741000.00000 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 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Quadratic step=6.997D-01 exceeds max=3.000D-01 adjusted using Lamda=-4.758D-01. Angle between NR and scaled steps= 16.51 degrees. Angle between quadratic step and forces= 19.24 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03799321 RMS(Int)= 0.00147651 Iteration 2 RMS(Cart)= 0.00163475 RMS(Int)= 0.00001511 Iteration 3 RMS(Cart)= 0.00000394 RMS(Int)= 0.00001474 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001474 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65975 -0.01997 0.00000 -0.02167 -0.02167 2.63808 R2 2.68343 -0.01694 0.00000 -0.01911 -0.01908 2.66434 R3 1.93167 0.05210 0.00000 0.05690 0.05690 1.98856 R4 2.66055 -0.02043 0.00000 -0.02228 -0.02228 2.63827 R5 2.68474 -0.01559 0.00000 -0.01769 -0.01766 2.66708 R6 1.93263 0.05142 0.00000 0.05620 0.05620 1.98883 R7 2.65850 0.00695 0.00000 0.00789 0.00787 2.66637 R8 1.93247 0.05284 0.00000 0.05775 0.05775 1.99022 R9 2.65921 0.00029 0.00000 0.00061 0.00059 2.65980 R10 1.93343 0.05085 0.00000 0.05562 0.05562 1.98905 R11 2.54094 0.07586 0.00000 0.07310 0.07310 2.61404 R12 2.37314 0.10252 0.00000 0.07965 0.07965 2.45279 R13 2.21567 0.15003 0.00000 0.08955 0.08955 2.30522 R14 2.20911 0.15661 0.00000 0.09231 0.09231 2.30142 R15 1.66533 0.11324 0.00000 0.09122 0.09122 1.75655 A1 2.13036 -0.00868 0.00000 -0.01267 -0.01265 2.11772 A2 2.04663 0.00981 0.00000 0.01494 0.01493 2.06156 A3 2.10620 -0.00114 0.00000 -0.00227 -0.00229 2.10391 A4 2.12979 -0.00574 0.00000 -0.00866 -0.00863 2.12116 A5 2.04918 0.00760 0.00000 0.01176 0.01175 2.06092 A6 2.10422 -0.00185 0.00000 -0.00310 -0.00312 2.10110 A7 2.09394 0.00144 0.00000 0.00274 0.00271 2.09665 A8 2.08841 -0.00098 0.00000 -0.00178 -0.00177 2.08664 A9 2.10084 -0.00046 0.00000 -0.00096 -0.00095 2.09989 A10 2.09371 -0.00012 0.00000 0.00030 0.00028 2.09398 A11 2.08859 0.00142 0.00000 0.00198 0.00199 2.09058 A12 2.10089 -0.00130 0.00000 -0.00228 -0.00227 2.09862 A13 2.03348 0.01664 0.00000 0.02219 0.02224 2.05572 A14 2.12246 -0.00804 0.00000 -0.01072 -0.01074 2.11172 A15 2.12725 -0.00859 0.00000 -0.01147 -0.01150 2.11575 A16 2.08509 -0.00354 0.00000 -0.00390 -0.00396 2.08114 A17 2.09998 0.01313 0.00000 0.01761 0.01763 2.11761 A18 2.09811 -0.00959 0.00000 -0.01370 -0.01368 2.08444 A19 2.16609 -0.05664 0.00000 -0.07803 -0.07803 2.08806 A20 2.16642 -0.05585 0.00000 -0.07694 -0.07694 2.08948 A21 1.95068 0.11248 0.00000 0.15497 0.15497 2.10565 A22 2.10620 -0.02040 0.00000 -0.03208 -0.03208 2.07412 D1 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D13 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D15 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D16 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D17 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D18 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D19 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D20 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D21 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D22 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D23 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D24 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D25 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D26 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D27 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D28 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D29 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D30 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.156610 0.002500 NO RMS Force 0.040263 0.001667 NO Maximum Displacement 0.170938 0.010000 NO RMS Displacement 0.038075 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.415557 0.000000 3 C 1.396014 2.794379 0.000000 4 C 2.799324 1.396110 2.431487 0.000000 5 C 1.409910 1.411359 2.446205 2.449916 0.000000 6 C 2.432522 2.427720 1.410981 1.407505 2.837542 7 N 2.431021 2.435056 3.710532 3.715111 1.383290 8 O 3.623473 3.605252 2.362225 2.336891 4.135400 9 O 3.536335 2.722089 4.697427 4.117114 2.251766 10 O 2.717218 3.538282 4.112098 4.700394 2.250989 11 H 1.052302 3.378934 2.107343 3.851333 2.145512 12 H 3.377841 1.052445 3.846581 2.107154 2.145269 13 H 2.123324 3.847510 1.053177 3.389045 3.392919 14 H 3.851845 2.125273 3.388532 1.052560 3.396975 15 H 3.892526 4.349225 2.510607 3.178906 4.663064 6 7 8 9 10 6 C 0.000000 7 N 4.220832 0.000000 8 O 1.297962 5.518679 0.000000 9 O 4.939405 1.219867 6.209889 0.000000 10 O 4.938945 1.217858 6.216246 2.117957 0.000000 11 H 3.372971 2.671662 4.463964 3.884621 2.459409 12 H 3.368357 2.674927 4.439917 2.463417 3.885797 13 H 2.144803 4.551708 2.625065 5.620073 4.747155 14 H 2.140388 4.557640 2.584863 4.754181 5.623828 15 H 1.926811 6.030953 0.929526 6.837184 6.588342 11 12 13 14 15 11 H 0.000000 12 H 4.266517 0.000000 13 H 2.411495 4.899751 0.000000 14 H 4.903891 2.414383 4.267082 0.000000 15 H 4.573519 5.252315 2.378269 3.511240 0.000000 Framework group CS[SG(C6H5NO3)] Deg. of freedom 27 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.199563 -0.001739 0.000000 2 6 0 1.215873 0.022485 0.000000 3 6 0 -1.190693 -1.397725 0.000000 4 6 0 1.240672 -1.373405 0.000000 5 6 0 0.000000 0.739134 0.000000 6 6 0 0.034132 -2.098203 0.000000 7 7 0 -0.017089 2.122318 0.000000 8 8 0 0.069577 -3.395680 0.000000 9 8 0 1.035656 2.738601 0.000000 10 8 0 -1.082145 2.712940 0.000000 11 1 0 -2.130799 0.488302 0.000000 12 1 0 2.135470 0.534325 0.000000 13 1 0 -2.103506 -1.923039 0.000000 14 1 0 2.163358 -1.879897 0.000000 15 1 0 -0.732124 -3.866097 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 4.0324973 0.8240874 0.6842525 160 basis functions, 300 primitive gaussians, 160 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 498.8547973713 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 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') (A") (A") (A") (A') Virtual (A") (A") (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A") (A") (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') 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) = -511.953553541 A.U. after 14 cycles Convg = 0.8787D-08 -V/T = 2.0079 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.047758911 RMS 0.013699654 Step number 2 out of a maximum of 77 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 8.75D-01 RLast= 3.00D-01 DXMaxT set to 4.24D-01 Eigenvalues --- 0.01841 0.01893 0.01909 0.01955 0.01989 Eigenvalues --- 0.01993 0.01995 0.02026 0.02289 0.02425 Eigenvalues --- 0.02425 0.03599 0.15843 0.16000 0.16000 Eigenvalues --- 0.16000 0.16002 0.22000 0.22932 0.23943 Eigenvalues --- 0.24947 0.25000 0.25000 0.32306 0.39933 Eigenvalues --- 0.40033 0.42920 0.43548 0.43862 0.43915 Eigenvalues --- 0.43965 0.44335 0.44447 0.46476 0.54332 Eigenvalues --- 0.74925 0.79191 1.20671 1.224181000.00000 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 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 DIIS coeff's: 1.47301 -0.47301 Cosine: 1.000 > 0.970 Length: 1.000 GDIIS step was calculated using 2 of the last 2 vectors. Iteration 1 RMS(Cart)= 0.02913199 RMS(Int)= 0.00175208 Iteration 2 RMS(Cart)= 0.00217697 RMS(Int)= 0.00004824 Iteration 3 RMS(Cart)= 0.00000774 RMS(Int)= 0.00004793 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004793 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.63808 -0.00934 -0.01025 -0.01242 -0.02266 2.61542 R2 2.66434 -0.00896 -0.00903 -0.01459 -0.02353 2.64081 R3 1.98856 0.02411 0.02691 0.03188 0.05879 2.04736 R4 2.63827 -0.00971 -0.01054 -0.01328 -0.02382 2.61444 R5 2.66708 -0.00869 -0.00835 -0.01503 -0.02330 2.64378 R6 1.98883 0.02387 0.02658 0.03179 0.05837 2.04720 R7 2.66637 -0.00039 0.00372 -0.00768 -0.00404 2.66233 R8 1.99022 0.02541 0.02731 0.03560 0.06291 2.05313 R9 2.65980 -0.00214 0.00028 -0.00735 -0.00716 2.65264 R10 1.98905 0.02428 0.02631 0.03372 0.06003 2.04908 R11 2.61404 0.04417 0.03458 0.06118 0.09576 2.70980 R12 2.45279 0.04776 0.03767 0.03700 0.07468 2.52747 R13 2.30522 0.03182 0.04236 -0.00878 0.03357 2.33879 R14 2.30142 0.03453 0.04366 -0.00736 0.03630 2.33772 R15 1.75655 0.04180 0.04315 0.02197 0.06512 1.82167 A1 2.11772 -0.00602 -0.00598 -0.02229 -0.02818 2.08953 A2 2.06156 0.00733 0.00706 0.03580 0.04282 2.10438 A3 2.10391 -0.00131 -0.00108 -0.01352 -0.01464 2.08927 A4 2.12116 -0.00464 -0.00408 -0.01898 -0.02298 2.09818 A5 2.06092 0.00622 0.00556 0.03232 0.03784 2.09876 A6 2.10110 -0.00157 -0.00147 -0.01334 -0.01486 2.08625 A7 2.09665 0.00057 0.00128 0.00193 0.00313 2.09978 A8 2.08664 0.00015 -0.00084 0.00378 0.00299 2.08963 A9 2.09989 -0.00072 -0.00045 -0.00571 -0.00612 2.09377 A10 2.09398 -0.00030 0.00013 -0.00096 -0.00092 2.09306 A11 2.09058 0.00192 0.00094 0.01302 0.01401 2.10460 A12 2.09862 -0.00162 -0.00107 -0.01206 -0.01309 2.08553 A13 2.05572 0.01029 0.01052 0.03276 0.04345 2.09917 A14 2.11172 -0.00490 -0.00508 -0.01544 -0.02060 2.09112 A15 2.11575 -0.00538 -0.00544 -0.01733 -0.02285 2.09290 A16 2.08114 0.00011 -0.00187 0.00754 0.00550 2.08664 A17 2.11761 0.00773 0.00834 0.02259 0.03101 2.14862 A18 2.08444 -0.00784 -0.00647 -0.03012 -0.03651 2.04793 A19 2.08806 -0.01132 -0.03691 0.03062 -0.00629 2.08177 A20 2.08948 -0.01121 -0.03639 0.02992 -0.00648 2.08300 A21 2.10565 0.02253 0.07330 -0.06053 0.01277 2.11841 A22 2.07412 -0.02146 -0.01517 -0.14130 -0.15648 1.91764 D1 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D13 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D15 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D16 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D17 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D18 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D19 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D20 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D21 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D22 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D23 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D24 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D25 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D26 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D27 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D28 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D29 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D30 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.047759 0.002500 NO RMS Force 0.013700 0.001667 NO Maximum Displacement 0.104935 0.010000 NO RMS Displacement 0.029646 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.425161 0.000000 3 C 1.384021 2.788935 0.000000 4 C 2.799834 1.383502 2.430278 0.000000 5 C 1.397458 1.399029 2.405454 2.412383 0.000000 6 C 2.422478 2.412896 1.408844 1.403717 2.787847 7 N 2.449825 2.452444 3.715404 3.720822 1.433962 8 O 3.662438 3.610030 2.414976 2.341716 4.124290 9 O 3.567642 2.740131 4.711819 4.122771 2.307325 10 O 2.738296 3.569988 4.121140 4.718918 2.307676 11 H 1.083414 3.403978 2.148169 3.883172 2.151102 12 H 3.402464 1.083332 3.872177 2.144247 2.150596 13 H 2.141776 3.875402 1.086470 3.415522 3.390352 14 H 3.884120 2.148592 3.411154 1.084329 3.399399 15 H 3.822611 4.305874 2.450005 3.157985 4.569744 6 7 8 9 10 6 C 0.000000 7 N 4.221806 0.000000 8 O 1.337479 5.558078 0.000000 9 O 4.944741 1.237633 6.244233 0.000000 10 O 4.948584 1.237067 6.270739 2.157858 0.000000 11 H 3.408842 2.664556 4.556242 3.895760 2.432385 12 H 3.398105 2.665132 4.483615 2.432262 3.895828 13 H 2.166626 4.589321 2.687998 5.669926 4.781591 14 H 2.155189 4.598799 2.563410 4.789760 5.679352 15 H 1.895966 5.986206 0.963987 6.804674 6.542156 11 12 13 14 15 11 H 0.000000 12 H 4.291763 0.000000 13 H 2.473840 4.958645 0.000000 14 H 4.967482 2.480973 4.309299 0.000000 15 H 4.550634 5.261215 2.305846 3.509582 0.000000 Framework group CS[SG(C6H5NO3)] Deg. of freedom 27 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.211067 0.002619 0.000000 2 6 0 1.214093 0.004734 0.000000 3 6 0 -1.205992 -1.381393 0.000000 4 6 0 1.224285 -1.378731 0.000000 5 6 0 -0.000000 0.699903 0.000000 6 6 0 0.012889 -2.087914 0.000000 7 7 0 -0.002991 2.133862 0.000000 8 8 0 0.083079 -3.423550 0.000000 9 8 0 1.075293 2.741347 0.000000 10 8 0 -1.082563 2.737899 0.000000 11 1 0 -2.145890 0.550244 0.000000 12 1 0 2.145868 0.557368 0.000000 13 1 0 -2.147498 -1.923595 0.000000 14 1 0 2.161801 -1.923554 0.000000 15 1 0 -0.805055 -3.798369 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 3.9682382 0.8183466 0.6784366 160 basis functions, 300 primitive gaussians, 160 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 495.5380207697 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 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') (A") (A") (A') (A") Virtual (A") (A") (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') 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) = -511.967547908 A.U. after 14 cycles Convg = 0.3545D-08 -V/T = 2.0088 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.017557611 RMS 0.003696357 Step number 3 out of a maximum of 77 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.10D+00 RLast= 2.71D-01 DXMaxT set to 6.00D-01 Eigenvalues --- 0.01839 0.01896 0.01912 0.01955 0.01989 Eigenvalues --- 0.01993 0.01995 0.02017 0.02288 0.02425 Eigenvalues --- 0.02425 0.03599 0.15492 0.16000 0.16000 Eigenvalues --- 0.16001 0.16258 0.22004 0.22646 0.23571 Eigenvalues --- 0.24998 0.25000 0.25196 0.33807 0.39751 Eigenvalues --- 0.39998 0.41657 0.42910 0.43858 0.43889 Eigenvalues --- 0.43942 0.44030 0.44403 0.45797 0.51081 Eigenvalues --- 0.70289 0.79051 1.20920 1.252481000.00000 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 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 DIIS coeff's: 0.92856 0.22462 -0.15318 Cosine: 0.998 > 0.840 Length: 0.773 GDIIS step was calculated using 3 of the last 3 vectors. Iteration 1 RMS(Cart)= 0.00979421 RMS(Int)= 0.00010046 Iteration 2 RMS(Cart)= 0.00010263 RMS(Int)= 0.00001024 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001024 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.61542 0.00306 -0.00170 0.00777 0.00606 2.62148 R2 2.64081 -0.00082 -0.00124 -0.00090 -0.00213 2.63868 R3 2.04736 -0.00005 0.00452 -0.00431 0.00021 2.04756 R4 2.61444 0.00221 -0.00171 0.00616 0.00445 2.61889 R5 2.64378 -0.00067 -0.00104 -0.00081 -0.00183 2.64195 R6 2.04720 0.00006 0.00444 -0.00397 0.00047 2.04767 R7 2.66233 -0.00274 0.00149 -0.00848 -0.00700 2.65533 R8 2.05313 0.00107 0.00435 -0.00146 0.00289 2.05602 R9 2.65264 0.00125 0.00060 0.00115 0.00173 2.65438 R10 2.04908 0.00025 0.00423 -0.00314 0.00109 2.05017 R11 2.70980 0.00933 0.00436 0.01442 0.01878 2.72858 R12 2.52747 0.01577 0.00687 0.01317 0.02003 2.54750 R13 2.33879 -0.00156 0.01132 -0.01403 -0.00271 2.33607 R14 2.33772 -0.00059 0.01155 -0.01335 -0.00180 2.33592 R15 1.82167 0.00655 0.00932 -0.00122 0.00811 1.82978 A1 2.08953 -0.00134 0.00008 -0.00612 -0.00603 2.08350 A2 2.10438 0.00191 -0.00077 0.01189 0.01111 2.11549 A3 2.08927 -0.00057 0.00070 -0.00577 -0.00508 2.08419 A4 2.09818 -0.00265 0.00032 -0.01141 -0.01106 2.08711 A5 2.09876 0.00281 -0.00090 0.01597 0.01506 2.11381 A6 2.08625 -0.00016 0.00058 -0.00456 -0.00399 2.08226 A7 2.09978 -0.00056 0.00019 -0.00284 -0.00267 2.09712 A8 2.08963 0.00055 -0.00048 0.00390 0.00343 2.09306 A9 2.09377 0.00001 0.00029 -0.00107 -0.00076 2.09301 A10 2.09306 0.00020 0.00011 0.00098 0.00108 2.09414 A11 2.10460 0.00098 -0.00070 0.00726 0.00657 2.11116 A12 2.08553 -0.00118 0.00059 -0.00824 -0.00765 2.07788 A13 2.09917 0.00308 0.00030 0.01269 0.01303 2.11220 A14 2.09112 -0.00176 -0.00017 -0.00706 -0.00725 2.08386 A15 2.09290 -0.00132 -0.00013 -0.00563 -0.00578 2.08712 A16 2.08664 0.00126 -0.00100 0.00668 0.00565 2.09229 A17 2.14862 -0.00198 0.00049 -0.00725 -0.00675 2.14187 A18 2.04793 0.00072 0.00051 0.00057 0.00110 2.04902 A19 2.08177 -0.00857 -0.01150 -0.00879 -0.02029 2.06148 A20 2.08300 -0.00899 -0.01132 -0.01070 -0.02203 2.06097 A21 2.11841 0.01756 0.02283 0.01949 0.04232 2.16073 A22 1.91764 0.00139 0.00626 -0.00701 -0.00075 1.91690 D1 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 -0.00000 -0.00000 0.00000 0.00000 3.14159 D3 3.14159 -0.00000 -0.00000 0.00000 0.00000 3.14159 D4 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 -0.00000 -0.00000 0.00000 0.00000 3.14159 D7 3.14159 -0.00000 -0.00000 0.00000 0.00000 3.14159 D8 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 -0.00000 -0.00000 0.00000 0.00000 3.14159 D11 3.14159 -0.00000 -0.00000 0.00000 0.00000 3.14159 D12 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D13 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 -0.00000 -0.00000 0.00000 0.00000 3.14159 D15 3.14159 -0.00000 -0.00000 0.00000 0.00000 3.14159 D16 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D17 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D18 3.14159 -0.00000 -0.00000 0.00000 0.00000 3.14159 D19 3.14159 -0.00000 -0.00000 0.00000 0.00000 3.14159 D20 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D21 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D22 3.14159 -0.00000 -0.00000 0.00000 0.00000 3.14159 D23 3.14159 -0.00000 -0.00000 0.00000 0.00000 3.14159 D24 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D25 3.14159 -0.00000 -0.00000 0.00000 0.00000 3.14159 D26 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D27 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D28 3.14159 -0.00000 -0.00000 0.00000 0.00000 3.14159 D29 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D30 3.14159 -0.00000 -0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.017558 0.002500 NO RMS Force 0.003696 0.001667 NO Maximum Displacement 0.038462 0.010000 NO RMS Displacement 0.009785 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.432357 0.000000 3 C 1.387229 2.797321 0.000000 4 C 2.801833 1.385858 2.431854 0.000000 5 C 1.396331 1.398058 2.403024 2.405866 0.000000 6 C 2.420176 2.416479 1.405139 1.404635 2.778064 7 N 2.452315 2.456131 3.720843 3.724015 1.443900 8 O 3.668629 3.623844 2.416517 2.352271 4.125208 9 O 3.560291 2.719526 4.703362 4.104406 2.301142 10 O 2.714156 3.563177 4.100380 4.705837 2.300730 11 H 1.083525 3.406610 2.157803 3.885114 2.147067 12 H 3.405607 1.083579 3.880634 2.155609 2.147476 13 H 2.148013 3.885306 1.087998 3.417489 3.391511 14 H 3.886566 2.155132 3.408753 1.084905 3.397768 15 H 3.827647 4.321485 2.451145 3.170615 4.570931 6 7 8 9 10 6 C 0.000000 7 N 4.221964 0.000000 8 O 1.348081 5.568996 0.000000 9 O 4.926845 1.236196 6.236902 0.000000 10 O 4.925954 1.236115 6.257297 2.180902 0.000000 11 H 3.410785 2.655870 4.567170 3.883692 2.394084 12 H 3.407184 2.659470 4.505223 2.400137 3.886930 13 H 2.164084 4.597913 2.683336 5.666245 4.762882 14 H 2.151771 4.608330 2.563961 4.778711 5.673806 15 H 1.908008 5.996331 0.968277 6.798776 6.524829 11 12 13 14 15 11 H 0.000000 12 H 4.286991 0.000000 13 H 2.491462 4.968631 0.000000 14 H 4.969936 2.503896 4.304980 0.000000 15 H 4.561360 5.283398 2.297835 3.513812 0.000000 Framework group CS[SG(C6H5NO3)] Deg. of freedom 27 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.211320 0.003844 0.000000 2 6 0 1.220999 0.017449 0.000000 3 6 0 -1.200322 -1.383341 0.000000 4 6 0 1.231486 -1.368369 0.000000 5 6 0 0.000000 0.698425 0.000000 6 6 0 0.020206 -2.079565 0.000000 7 7 0 -0.010934 2.142284 0.000000 8 8 0 0.091196 -3.425775 0.000000 9 8 0 1.074964 2.733052 0.000000 10 8 0 -1.105871 2.715951 0.000000 11 1 0 -2.142465 0.557916 0.000000 12 1 0 2.144445 0.584362 0.000000 13 1 0 -2.138946 -1.933544 0.000000 14 1 0 2.166011 -1.919442 0.000000 15 1 0 -0.801103 -3.801757 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 3.9365809 0.8216710 0.6797821 160 basis functions, 300 primitive gaussians, 160 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 495.3877138789 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 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') (A") (A") (A') (A") Virtual (A") (A") (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') 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) = -511.968754540 A.U. after 13 cycles Convg = 0.2943D-08 -V/T = 2.0089 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.008107230 RMS 0.001474489 Step number 4 out of a maximum of 77 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.02D+00 RLast= 6.82D-02 DXMaxT set to 6.00D-01 Eigenvalues --- 0.01839 0.01897 0.01913 0.01955 0.01989 Eigenvalues --- 0.01993 0.01995 0.02014 0.02285 0.02425 Eigenvalues --- 0.02425 0.03599 0.15519 0.16000 0.16001 Eigenvalues --- 0.16020 0.16315 0.22032 0.22535 0.23163 Eigenvalues --- 0.25000 0.25006 0.25242 0.33256 0.39515 Eigenvalues --- 0.40024 0.40831 0.42969 0.43854 0.43900 Eigenvalues --- 0.43955 0.44100 0.44404 0.45732 0.50379 Eigenvalues --- 0.71137 0.78708 1.20921 1.260251000.00000 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 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 DIIS coeff's: 1.41673 -0.33308 -0.11835 0.03471 Cosine: 0.999 > 0.710 Length: 1.075 GDIIS step was calculated using 4 of the last 4 vectors. Iteration 1 RMS(Cart)= 0.00414824 RMS(Int)= 0.00001131 Iteration 2 RMS(Cart)= 0.00001243 RMS(Int)= 0.00000389 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000389 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.62148 0.00082 0.00138 0.00137 0.00275 2.62423 R2 2.63868 -0.00037 -0.00219 0.00023 -0.00196 2.63673 R3 2.04756 -0.00041 0.00303 -0.00289 0.00014 2.04770 R4 2.61889 0.00019 0.00064 -0.00014 0.00050 2.61939 R5 2.64195 0.00035 -0.00210 0.00255 0.00046 2.64240 R6 2.04767 -0.00042 0.00313 -0.00300 0.00013 2.04779 R7 2.65533 -0.00082 -0.00353 -0.00024 -0.00378 2.65155 R8 2.05602 -0.00000 0.00446 -0.00258 0.00188 2.05790 R9 2.65438 -0.00057 0.00010 -0.00210 -0.00200 2.65238 R10 2.05017 -0.00007 0.00354 -0.00215 0.00139 2.05157 R11 2.72858 0.00811 0.01330 0.01209 0.02538 2.75396 R12 2.54750 0.00711 0.01183 0.00526 0.01710 2.56460 R13 2.33607 -0.00291 -0.00143 -0.00110 -0.00253 2.33354 R14 2.33592 -0.00234 -0.00092 -0.00068 -0.00159 2.33433 R15 1.82978 0.00212 0.00566 0.00116 0.00682 1.83660 A1 2.08350 -0.00038 -0.00443 0.00111 -0.00332 2.08019 A2 2.11549 0.00039 0.00769 -0.00272 0.00497 2.12047 A3 2.08419 -0.00001 -0.00326 0.00161 -0.00166 2.08253 A4 2.08711 -0.00032 -0.00623 0.00264 -0.00359 2.08353 A5 2.11381 0.00034 0.00903 -0.00391 0.00512 2.11893 A6 2.08226 -0.00002 -0.00280 0.00127 -0.00153 2.08072 A7 2.09712 -0.00029 -0.00094 -0.00123 -0.00218 2.09494 A8 2.09306 0.00008 0.00174 -0.00085 0.00090 2.09396 A9 2.09301 0.00022 -0.00080 0.00207 0.00128 2.09429 A10 2.09414 -0.00028 0.00036 -0.00219 -0.00183 2.09231 A11 2.11116 0.00050 0.00384 0.00148 0.00532 2.11648 A12 2.07788 -0.00022 -0.00420 0.00071 -0.00349 2.07439 A13 2.11220 0.00045 0.00829 -0.00280 0.00551 2.11771 A14 2.08386 -0.00016 -0.00437 0.00191 -0.00247 2.08139 A15 2.08712 -0.00028 -0.00392 0.00089 -0.00304 2.08408 A16 2.09229 0.00083 0.00295 0.00247 0.00541 2.09769 A17 2.14187 -0.00025 -0.00083 -0.00060 -0.00143 2.14045 A18 2.04902 -0.00058 -0.00212 -0.00187 -0.00398 2.04504 A19 2.06148 -0.00119 -0.00627 -0.00064 -0.00692 2.05456 A20 2.06097 -0.00084 -0.00705 0.00188 -0.00517 2.05580 A21 2.16073 0.00203 0.01332 -0.00124 0.01209 2.17282 A22 1.91690 0.00015 -0.01229 0.00920 -0.00309 1.91381 D1 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D13 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D15 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D16 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D17 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D18 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D19 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D20 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D21 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D22 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D23 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D24 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D25 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D26 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D27 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D28 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D29 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D30 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.008107 0.002500 NO RMS Force 0.001474 0.001667 YES Maximum Displacement 0.018646 0.010000 NO RMS Displacement 0.004145 0.006667 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.435443 0.000000 3 C 1.388684 2.799732 0.000000 4 C 2.803948 1.386121 2.432998 0.000000 5 C 1.395296 1.398299 2.401052 2.403786 0.000000 6 C 2.418178 2.414512 1.403139 1.403577 2.771326 7 N 2.461323 2.465837 3.731468 3.734083 1.457333 8 O 3.675428 3.628981 2.421704 2.356179 4.127459 9 O 3.563954 2.721180 4.707339 4.106309 2.307104 10 O 2.717966 3.569032 4.105634 4.711249 2.308307 11 H 1.083598 3.408056 2.162135 3.887207 2.145180 12 H 3.406884 1.083646 3.883014 2.158950 2.146805 13 H 2.150694 3.888706 1.088994 3.419074 3.391275 14 H 3.889300 2.159160 3.408016 1.085642 3.399013 15 H 3.833394 4.327942 2.455247 3.176179 4.573226 6 7 8 9 10 6 C 0.000000 7 N 4.228659 0.000000 8 O 1.357127 5.584665 0.000000 9 O 4.925849 1.234858 6.244165 0.000000 10 O 4.927266 1.235272 6.267761 2.185968 0.000000 11 H 3.410844 2.658265 4.576465 3.883639 2.392471 12 H 3.407416 2.662614 4.512481 2.396484 3.888378 13 H 2.163892 4.609630 2.686912 5.671963 4.769562 14 H 2.149264 4.621932 2.560123 4.785427 5.682592 15 H 1.916654 6.011923 0.971885 6.806908 6.534522 11 12 13 14 15 11 H 0.000000 12 H 4.285306 0.000000 13 H 2.498924 4.972008 0.000000 14 H 4.972696 2.514259 4.303389 0.000000 15 H 4.569994 5.291903 2.299020 3.513150 0.000000 Framework group CS[SG(C6H5NO3)] Deg. of freedom 27 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.212887 0.004459 0.000000 2 6 0 1.222531 0.015490 0.000000 3 6 0 -1.202219 -1.384184 0.000000 4 6 0 1.230741 -1.370607 0.000000 5 6 0 0.000000 0.694209 0.000000 6 6 0 0.017913 -2.077059 0.000000 7 7 0 -0.009444 2.151512 0.000000 8 8 0 0.090067 -3.432267 0.000000 9 8 0 1.079970 2.732933 0.000000 10 8 0 -1.105962 2.720321 0.000000 11 1 0 -2.141190 0.563421 0.000000 12 1 0 2.144059 0.585644 0.000000 13 1 0 -2.141344 -1.935503 0.000000 14 1 0 2.162039 -1.928551 0.000000 15 1 0 -0.806528 -3.807336 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 3.9276087 0.8194992 0.6780281 160 basis functions, 300 primitive gaussians, 160 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 494.7720842928 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 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') (A") (A") (A') (A") Virtual (A") (A") (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') SCF Done: E(RB+HF-LYP) = -511.968982328 A.U. after 11 cycles Convg = 0.5183D-08 -V/T = 2.0090 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.003045884 RMS 0.000649644 Step number 5 out of a maximum of 77 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.18D+00 RLast= 3.85D-02 DXMaxT set to 6.00D-01 Eigenvalues --- 0.01838 0.01897 0.01914 0.01955 0.01989 Eigenvalues --- 0.01993 0.01995 0.02013 0.02283 0.02425 Eigenvalues --- 0.02425 0.03599 0.15399 0.16001 0.16003 Eigenvalues --- 0.16028 0.16297 0.20883 0.22057 0.23065 Eigenvalues --- 0.25000 0.25021 0.25256 0.31144 0.39206 Eigenvalues --- 0.40059 0.41381 0.42984 0.43868 0.43930 Eigenvalues --- 0.43991 0.44102 0.44403 0.45639 0.48766 Eigenvalues --- 0.73683 0.78062 1.18201 1.213851000.00000 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 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 DIIS coeff's: 1.29144 -0.28064 -0.00235 -0.03500 0.02655 Cosine: 0.980 > 0.670 Length: 1.181 GDIIS step was calculated using 5 of the last 5 vectors. Iteration 1 RMS(Cart)= 0.00109255 RMS(Int)= 0.00000168 Iteration 2 RMS(Cart)= 0.00000093 RMS(Int)= 0.00000158 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.62423 0.00017 0.00125 -0.00040 0.00085 2.62508 R2 2.63673 -0.00036 -0.00028 -0.00125 -0.00153 2.63519 R3 2.04770 -0.00045 -0.00097 0.00012 -0.00085 2.04685 R4 2.61939 0.00011 0.00058 -0.00023 0.00035 2.61974 R5 2.64240 -0.00036 0.00039 -0.00166 -0.00128 2.64113 R6 2.04779 -0.00048 -0.00096 0.00003 -0.00093 2.04687 R7 2.65155 -0.00011 -0.00142 0.00066 -0.00076 2.65079 R8 2.05790 -0.00075 -0.00042 -0.00104 -0.00146 2.05644 R9 2.65238 -0.00011 -0.00064 0.00029 -0.00034 2.65203 R10 2.05157 -0.00059 -0.00055 -0.00058 -0.00113 2.05043 R11 2.75396 0.00201 0.00647 0.00169 0.00816 2.76212 R12 2.56460 0.00040 0.00371 -0.00032 0.00340 2.56799 R13 2.33354 -0.00294 -0.00286 -0.00021 -0.00307 2.33048 R14 2.33433 -0.00305 -0.00263 -0.00037 -0.00299 2.33133 R15 1.83660 -0.00136 0.00020 -0.00102 -0.00082 1.83578 A1 2.08019 0.00001 -0.00093 0.00029 -0.00064 2.07955 A2 2.12047 -0.00022 0.00153 -0.00220 -0.00066 2.11980 A3 2.08253 0.00021 -0.00060 0.00190 0.00130 2.08383 A4 2.08353 -0.00001 -0.00113 0.00017 -0.00097 2.08256 A5 2.11893 -0.00018 0.00166 -0.00186 -0.00019 2.11874 A6 2.08072 0.00019 -0.00053 0.00169 0.00116 2.08188 A7 2.09494 -0.00022 -0.00071 -0.00067 -0.00138 2.09356 A8 2.09396 0.00001 0.00037 -0.00047 -0.00010 2.09386 A9 2.09429 0.00021 0.00034 0.00114 0.00148 2.09577 A10 2.09231 -0.00017 -0.00054 -0.00045 -0.00098 2.09133 A11 2.11648 -0.00003 0.00169 -0.00138 0.00031 2.11679 A12 2.07439 0.00019 -0.00115 0.00183 0.00068 2.07507 A13 2.11771 0.00018 0.00152 0.00058 0.00209 2.11980 A14 2.08139 -0.00010 -0.00069 -0.00043 -0.00112 2.08027 A15 2.08408 -0.00007 -0.00083 -0.00014 -0.00098 2.08311 A16 2.09769 0.00020 0.00179 0.00009 0.00188 2.09957 A17 2.14045 0.00002 -0.00069 0.00049 -0.00021 2.14024 A18 2.04504 -0.00022 -0.00109 -0.00058 -0.00167 2.04337 A19 2.05456 0.00074 -0.00022 0.00053 0.00031 2.05487 A20 2.05580 0.00043 0.00024 -0.00136 -0.00112 2.05468 A21 2.17282 -0.00117 -0.00003 0.00083 0.00081 2.17363 A22 1.91381 -0.00022 -0.00138 -0.00074 -0.00211 1.91169 D1 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D13 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D15 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D16 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D17 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D18 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D19 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D20 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D21 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D22 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D23 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D24 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D25 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D26 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D27 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D28 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D29 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D30 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.003046 0.002500 NO RMS Force 0.000650 0.001667 YES Maximum Displacement 0.004584 0.010000 YES RMS Displacement 0.001093 0.006667 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.435578 0.000000 3 C 1.389132 2.800528 0.000000 4 C 2.804287 1.386307 2.433807 0.000000 5 C 1.394484 1.397624 2.400284 2.402684 0.000000 6 C 2.417253 2.413827 1.402738 1.403395 2.768715 7 N 2.463573 2.468307 3.734543 3.736932 1.461649 8 O 3.676499 3.629440 2.422781 2.356343 4.126608 9 O 3.564576 2.723639 4.709158 4.108928 2.309779 10 O 2.718599 3.569228 4.106722 4.711812 2.310021 11 H 1.083146 3.407882 2.161770 3.887101 2.144879 12 H 3.406595 1.083154 3.883320 2.158593 2.146507 13 H 2.150395 3.888729 1.088220 3.419377 3.389775 14 H 3.889035 2.159009 3.408132 1.085042 3.397580 15 H 3.832910 4.327067 2.454456 3.175195 4.570879 6 7 8 9 10 6 C 0.000000 7 N 4.230364 0.000000 8 O 1.358924 5.588127 0.000000 9 O 4.926846 1.233236 6.246801 0.000000 10 O 4.926752 1.233687 6.269200 2.183593 0.000000 11 H 3.409453 2.659838 4.577076 3.883517 2.393604 12 H 3.406359 2.664334 4.512304 2.399611 3.888246 13 H 2.163795 4.611633 2.688482 5.672606 4.769923 14 H 2.149029 4.624268 2.559453 4.788124 5.682633 15 H 1.916539 6.013854 0.971452 6.807854 6.534567 11 12 13 14 15 11 H 0.000000 12 H 4.284841 0.000000 13 H 2.498041 4.971539 0.000000 14 H 4.971985 2.513985 4.303165 0.000000 15 H 4.569160 5.290506 2.299454 3.511754 0.000000 Framework group CS[SG(C6H5NO3)] Deg. of freedom 27 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.212820 0.003948 0.000000 2 6 0 1.222732 0.015208 0.000000 3 6 0 -1.202545 -1.385146 0.000000 4 6 0 1.231222 -1.371073 0.000000 5 6 0 0.000000 0.692172 0.000000 6 6 0 0.017998 -2.076485 0.000000 7 7 0 -0.009750 2.153788 0.000000 8 8 0 0.091454 -3.433422 0.000000 9 8 0 1.077940 2.734995 0.000000 10 8 0 -1.105605 2.720432 0.000000 11 1 0 -2.140945 0.562328 0.000000 12 1 0 2.143836 0.585112 0.000000 13 1 0 -2.141213 -1.935713 0.000000 14 1 0 2.161946 -1.928808 0.000000 15 1 0 -0.805201 -3.807226 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 3.9293802 0.8189156 0.6776812 160 basis functions, 300 primitive gaussians, 160 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 494.7286059262 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 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") (A') (A') (A") (A") Virtual (A") (A") (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') SCF Done: E(RB+HF-LYP) = -511.969007609 A.U. after 10 cycles Convg = 0.3999D-08 -V/T = 2.0090 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001234832 RMS 0.000296611 Step number 6 out of a maximum of 77 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.47D+00 RLast= 1.17D-02 DXMaxT set to 6.00D-01 Eigenvalues --- 0.01838 0.01897 0.01914 0.01954 0.01989 Eigenvalues --- 0.01993 0.01995 0.02013 0.02283 0.02425 Eigenvalues --- 0.02425 0.03599 0.15745 0.15884 0.16003 Eigenvalues --- 0.16006 0.16251 0.20142 0.22052 0.23152 Eigenvalues --- 0.24996 0.25238 0.25363 0.30073 0.39026 Eigenvalues --- 0.40065 0.41380 0.42946 0.43010 0.43872 Eigenvalues --- 0.43947 0.44119 0.44170 0.44536 0.46960 Eigenvalues --- 0.69633 0.77128 1.00227 1.210381000.00000 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 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 DIIS coeff's: 1.22232 -0.23181 -0.01277 0.01971 -0.00306 DIIS coeff's: 0.00562 Cosine: 0.994 > 0.500 Length: 0.921 GDIIS step was calculated using 6 of the last 6 vectors. Iteration 1 RMS(Cart)= 0.00068102 RMS(Int)= 0.00000088 Iteration 2 RMS(Cart)= 0.00000042 RMS(Int)= 0.00000080 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.62508 0.00010 0.00021 0.00013 0.00034 2.62541 R2 2.63519 -0.00005 -0.00011 -0.00017 -0.00028 2.63492 R3 2.04685 -0.00013 -0.00067 0.00034 -0.00032 2.04653 R4 2.61974 0.00015 0.00016 0.00027 0.00043 2.62017 R5 2.64113 -0.00010 -0.00009 -0.00030 -0.00039 2.64074 R6 2.04687 -0.00011 -0.00068 0.00041 -0.00027 2.04659 R7 2.65079 0.00004 -0.00001 0.00016 0.00015 2.65094 R8 2.05644 -0.00027 -0.00089 0.00015 -0.00074 2.05569 R9 2.65203 -0.00002 -0.00008 0.00008 0.00000 2.65204 R10 2.05043 -0.00021 -0.00076 0.00020 -0.00056 2.04987 R11 2.76212 0.00024 0.00050 0.00047 0.00097 2.76309 R12 2.56799 -0.00066 -0.00049 -0.00026 -0.00075 2.56725 R13 2.33048 -0.00120 -0.00119 -0.00009 -0.00128 2.32920 R14 2.33133 -0.00123 -0.00122 -0.00008 -0.00130 2.33003 R15 1.83578 -0.00094 -0.00111 -0.00031 -0.00142 1.83436 A1 2.07955 0.00003 0.00017 -0.00012 0.00005 2.07960 A2 2.11980 -0.00013 -0.00063 -0.00025 -0.00088 2.11892 A3 2.08383 0.00010 0.00047 0.00036 0.00083 2.08467 A4 2.08256 0.00004 0.00017 -0.00009 0.00009 2.08265 A5 2.11874 -0.00012 -0.00059 -0.00017 -0.00075 2.11799 A6 2.08188 0.00007 0.00042 0.00025 0.00067 2.08255 A7 2.09356 0.00001 -0.00025 0.00027 0.00002 2.09357 A8 2.09386 -0.00002 -0.00010 -0.00010 -0.00020 2.09366 A9 2.09577 0.00001 0.00036 -0.00017 0.00019 2.09595 A10 2.09133 0.00000 -0.00022 0.00022 -0.00000 2.09133 A11 2.11679 -0.00006 -0.00018 -0.00031 -0.00049 2.11630 A12 2.07507 0.00006 0.00040 0.00009 0.00049 2.07556 A13 2.11980 -0.00003 -0.00011 0.00015 0.00003 2.11983 A14 2.08027 0.00007 0.00005 0.00018 0.00023 2.08051 A15 2.08311 -0.00004 0.00006 -0.00033 -0.00026 2.08284 A16 2.09957 -0.00006 0.00025 -0.00043 -0.00018 2.09939 A17 2.14024 -0.00000 -0.00006 -0.00000 -0.00006 2.14017 A18 2.04337 0.00006 -0.00019 0.00043 0.00024 2.04362 A19 2.05487 0.00038 0.00104 -0.00056 0.00049 2.05536 A20 2.05468 0.00055 0.00074 0.00049 0.00123 2.05592 A21 2.17363 -0.00093 -0.00178 0.00006 -0.00172 2.17191 A22 1.91169 0.00006 0.00016 0.00062 0.00078 1.91247 D1 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 -0.00000 -0.00000 0.00000 0.00000 3.14159 D3 3.14159 -0.00000 -0.00000 0.00000 0.00000 3.14159 D4 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 -0.00000 -0.00000 0.00000 0.00000 3.14159 D7 3.14159 -0.00000 -0.00000 0.00000 0.00000 3.14159 D8 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 -0.00000 -0.00000 0.00000 0.00000 3.14159 D11 3.14159 -0.00000 -0.00000 0.00000 0.00000 3.14159 D12 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D13 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 -0.00000 -0.00000 0.00000 0.00000 3.14159 D15 3.14159 -0.00000 -0.00000 0.00000 0.00000 3.14159 D16 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D17 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D18 3.14159 -0.00000 -0.00000 0.00000 0.00000 3.14159 D19 3.14159 -0.00000 -0.00000 0.00000 0.00000 3.14159 D20 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D21 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D22 3.14159 -0.00000 -0.00000 0.00000 0.00000 3.14159 D23 3.14159 -0.00000 -0.00000 0.00000 0.00000 3.14159 D24 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D25 3.14159 -0.00000 -0.00000 0.00000 0.00000 3.14159 D26 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D27 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D28 3.14159 -0.00000 -0.00000 0.00000 0.00000 3.14159 D29 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D30 3.14159 -0.00000 -0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.001235 0.002500 YES RMS Force 0.000297 0.001667 YES Maximum Displacement 0.003056 0.010000 YES RMS Displacement 0.000681 0.006667 YES Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 1.3891 -DE/DX = 0.0001 ! ! R2 R(1,5) 1.3945 -DE/DX = -0.0001 ! ! R3 R(1,11) 1.0831 -DE/DX = -0.0001 ! ! R4 R(2,4) 1.3863 -DE/DX = 0.0001 ! ! R5 R(2,5) 1.3976 -DE/DX = -0.0001 ! ! R6 R(2,12) 1.0832 -DE/DX = -0.0001 ! ! R7 R(3,6) 1.4027 -DE/DX = 0.0 ! ! R8 R(3,13) 1.0882 -DE/DX = -0.0003 ! ! R9 R(4,6) 1.4034 -DE/DX = 0.0 ! ! R10 R(4,14) 1.085 -DE/DX = -0.0002 ! ! R11 R(5,7) 1.4616 -DE/DX = 0.0002 ! ! R12 R(6,8) 1.3589 -DE/DX = -0.0007 ! ! R13 R(7,9) 1.2332 -DE/DX = -0.0012 ! ! R14 R(7,10) 1.2337 -DE/DX = -0.0012 ! ! R15 R(8,15) 0.9715 -DE/DX = -0.0009 ! ! A1 A(3,1,5) 119.1493 -DE/DX = 0.0 ! ! A2 A(3,1,11) 121.4559 -DE/DX = -0.0001 ! ! A3 A(5,1,11) 119.3949 -DE/DX = 0.0001 ! ! A4 A(4,2,5) 119.322 -DE/DX = 0.0 ! ! A5 A(4,2,12) 121.3949 -DE/DX = -0.0001 ! ! A6 A(5,2,12) 119.2831 -DE/DX = 0.0001 ! ! A7 A(1,3,6) 119.9519 -DE/DX = 0.0 ! ! A8 A(1,3,13) 119.9695 -DE/DX = 0.0 ! ! A9 A(6,3,13) 120.0786 -DE/DX = 0.0 ! ! A10 A(2,4,6) 119.8243 -DE/DX = 0.0 ! ! A11 A(2,4,14) 121.283 -DE/DX = -0.0001 ! ! A12 A(6,4,14) 118.8927 -DE/DX = 0.0001 ! ! A13 A(1,5,2) 121.4558 -DE/DX = 0.0 ! ! A14 A(1,5,7) 119.1909 -DE/DX = 0.0001 ! ! A15 A(2,5,7) 119.3533 -DE/DX = 0.0 ! ! A16 A(3,6,4) 120.2967 -DE/DX = -0.0001 ! ! A17 A(3,6,8) 122.6267 -DE/DX = 0.0 ! ! A18 A(4,6,8) 117.0766 -DE/DX = 0.0001 ! ! A19 A(5,7,9) 117.7356 -DE/DX = 0.0004 ! ! A20 A(5,7,10) 117.7247 -DE/DX = 0.0005 ! ! A21 A(9,7,10) 124.5397 -DE/DX = -0.0009 ! ! A22 A(6,8,15) 109.532 -DE/DX = 0.0001 ! ! D1 D(5,1,3,6) 0.0 -DE/DX = 0.0 ! ! D2 D(5,1,3,13) 180.0 -DE/DX = 0.0 ! ! D3 D(11,1,3,6) 180.0 -DE/DX = 0.0 ! ! D4 D(11,1,3,13) 0.0 -DE/DX = 0.0 ! ! D5 D(3,1,5,2) 0.0 -DE/DX = 0.0 ! ! D6 D(3,1,5,7) 180.0 -DE/DX = 0.0 ! ! D7 D(11,1,5,2) 180.0 -DE/DX = 0.0 ! ! D8 D(11,1,5,7) 0.0 -DE/DX = 0.0 ! ! D9 D(5,2,4,6) 0.0 -DE/DX = 0.0 ! ! D10 D(5,2,4,14) 180.0 -DE/DX = 0.0 ! ! D11 D(12,2,4,6) 180.0 -DE/DX = 0.0 ! ! D12 D(12,2,4,14) 0.0 -DE/DX = 0.0 ! ! D13 D(4,2,5,1) 0.0 -DE/DX = 0.0 ! ! D14 D(4,2,5,7) 180.0 -DE/DX = 0.0 ! ! D15 D(12,2,5,1) 180.0 -DE/DX = 0.0 ! ! D16 D(12,2,5,7) 0.0 -DE/DX = 0.0 ! ! D17 D(1,3,6,4) 0.0 -DE/DX = 0.0 ! ! D18 D(1,3,6,8) 180.0 -DE/DX = 0.0 ! ! D19 D(13,3,6,4) 180.0 -DE/DX = 0.0 ! ! D20 D(13,3,6,8) 0.0 -DE/DX = 0.0 ! ! D21 D(2,4,6,3) 0.0 -DE/DX = 0.0 ! ! D22 D(2,4,6,8) 180.0 -DE/DX = 0.0 ! ! D23 D(14,4,6,3) 180.0 -DE/DX = 0.0 ! ! D24 D(14,4,6,8) 0.0 -DE/DX = 0.0 ! ! D25 D(1,5,7,9) 180.0 -DE/DX = 0.0 ! ! D26 D(1,5,7,10) 0.0 -DE/DX = 0.0 ! ! D27 D(2,5,7,9) 0.0 -DE/DX = 0.0 ! ! D28 D(2,5,7,10) 180.0 -DE/DX = 0.0 ! ! D29 D(3,6,8,15) 0.0 -DE/DX = 0.0 ! ! D30 D(4,6,8,15) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.435578 0.000000 3 C 1.389132 2.800528 0.000000 4 C 2.804287 1.386307 2.433807 0.000000 5 C 1.394484 1.397624 2.400284 2.402684 0.000000 6 C 2.417253 2.413827 1.402738 1.403395 2.768715 7 N 2.463573 2.468307 3.734543 3.736932 1.461649 8 O 3.676499 3.629440 2.422781 2.356343 4.126608 9 O 3.564576 2.723639 4.709158 4.108928 2.309779 10 O 2.718599 3.569228 4.106722 4.711812 2.310021 11 H 1.083146 3.407882 2.161770 3.887101 2.144879 12 H 3.406595 1.083154 3.883320 2.158593 2.146507 13 H 2.150395 3.888729 1.088220 3.419377 3.389775 14 H 3.889035 2.159009 3.408132 1.085042 3.397580 15 H 3.832910 4.327067 2.454456 3.175195 4.570879 6 7 8 9 10 6 C 0.000000 7 N 4.230364 0.000000 8 O 1.358924 5.588127 0.000000 9 O 4.926846 1.233236 6.246801 0.000000 10 O 4.926752 1.233687 6.269200 2.183593 0.000000 11 H 3.409453 2.659838 4.577076 3.883517 2.393604 12 H 3.406359 2.664334 4.512304 2.399611 3.888246 13 H 2.163795 4.611633 2.688482 5.672606 4.769923 14 H 2.149029 4.624268 2.559453 4.788124 5.682633 15 H 1.916539 6.013854 0.971452 6.807854 6.534567 11 12 13 14 15 11 H 0.000000 12 H 4.284841 0.000000 13 H 2.498041 4.971539 0.000000 14 H 4.971985 2.513985 4.303165 0.000000 15 H 4.569160 5.290506 2.299454 3.511754 0.000000 Framework group CS[SG(C6H5NO3)] Deg. of freedom 27 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.212820 0.003948 0.000000 2 6 0 1.222732 0.015208 0.000000 3 6 0 -1.202545 -1.385146 0.000000 4 6 0 1.231222 -1.371073 0.000000 5 6 0 0.000000 0.692172 0.000000 6 6 0 0.017998 -2.076485 0.000000 7 7 0 -0.009750 2.153788 0.000000 8 8 0 0.091454 -3.433422 0.000000 9 8 0 1.077940 2.734995 0.000000 10 8 0 -1.105605 2.720432 0.000000 11 1 0 -2.140945 0.562328 0.000000 12 1 0 2.143836 0.585112 0.000000 13 1 0 -2.141213 -1.935713 0.000000 14 1 0 2.161946 -1.928808 0.000000 15 1 0 -0.805201 -3.807226 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 3.9293802 0.8189156 0.6776812 ********************************************************************** 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") (A') (A') (A") (A") Virtual (A") (A") (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.21021 -19.17437 -19.17417 -14.56659 -10.28514 Alpha occ. eigenvalues -- -10.24800 -10.22572 -10.22332 -10.22070 -10.21437 Alpha occ. eigenvalues -- -1.21647 -1.09168 -1.04357 -0.89015 -0.80359 Alpha occ. eigenvalues -- -0.78061 -0.70102 -0.65153 -0.60684 -0.57458 Alpha occ. eigenvalues -- -0.54952 -0.52553 -0.51338 -0.48857 -0.47297 Alpha occ. eigenvalues -- -0.45457 -0.43805 -0.43593 -0.40781 -0.36982 Alpha occ. eigenvalues -- -0.36377 -0.30410 -0.30248 -0.28500 -0.28208 Alpha occ. eigenvalues -- -0.25435 Alpha virt. eigenvalues -- -0.08194 -0.02941 0.01185 0.04376 0.07813 Alpha virt. eigenvalues -- 0.12820 0.14664 0.14766 0.18303 0.19047 Alpha virt. eigenvalues -- 0.21579 0.26746 0.27433 0.27597 0.31634 Alpha virt. eigenvalues -- 0.34840 0.38138 0.47753 0.49155 0.49543 Alpha virt. eigenvalues -- 0.50415 0.54013 0.54930 0.56443 0.56669 Alpha virt. eigenvalues -- 0.57043 0.58657 0.59842 0.63224 0.64471 Alpha virt. eigenvalues -- 0.64857 0.70727 0.72306 0.73002 0.77034 Alpha virt. eigenvalues -- 0.77546 0.80124 0.81485 0.81896 0.84164 Alpha virt. eigenvalues -- 0.86685 0.89291 0.91268 0.92954 0.93731 Alpha virt. eigenvalues -- 0.95259 0.96093 0.98495 1.00400 1.00786 Alpha virt. eigenvalues -- 1.06213 1.08164 1.13419 1.14956 1.20327 Alpha virt. eigenvalues -- 1.20875 1.21006 1.27637 1.28094 1.34255 Alpha virt. eigenvalues -- 1.35173 1.38645 1.40467 1.42135 1.44241 Alpha virt. eigenvalues -- 1.44539 1.47560 1.48312 1.66102 1.68885 Alpha virt. eigenvalues -- 1.70358 1.71605 1.72404 1.75638 1.77788 Alpha virt. eigenvalues -- 1.80808 1.81253 1.84320 1.88947 1.91580 Alpha virt. eigenvalues -- 1.93368 1.94844 1.95187 1.99172 2.04763 Alpha virt. eigenvalues -- 2.06599 2.07554 2.12133 2.13499 2.13698 Alpha virt. eigenvalues -- 2.21091 2.22616 2.26378 2.27842 2.36023 Alpha virt. eigenvalues -- 2.39786 2.45649 2.47125 2.52451 2.56343 Alpha virt. eigenvalues -- 2.58471 2.61978 2.65510 2.70770 2.71696 Alpha virt. eigenvalues -- 2.74858 2.80697 2.89305 2.90690 2.92314 Alpha virt. eigenvalues -- 3.00142 3.06473 3.18838 3.41078 3.72567 Alpha virt. eigenvalues -- 3.87209 3.94091 3.97623 4.07179 4.08949 Alpha virt. eigenvalues -- 4.19999 4.29872 4.42331 4.73459 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 C -0.152199 2 C -0.152597 3 C -0.203450 4 C -0.168817 5 C 0.272004 6 C 0.373490 7 N 0.373835 8 O -0.626447 9 O -0.401441 10 O -0.403624 11 H 0.186470 12 H 0.186194 13 H 0.139296 14 H 0.160431 15 H 0.416855 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.034271 2 C 0.033598 3 C -0.064154 4 C -0.008386 5 C 0.272004 6 C 0.373490 7 N 0.373835 8 O -0.209592 9 O -0.401441 10 O -0.403624 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 Sum of Mulliken charges= -0.00000 Electronic spatial extent (au): = 1532.7639 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.3459 Y= -5.1605 Z= 0.0000 Tot= 5.3331 1\1\GINC-CHAROLAIS\FOpt\RB3LYP\6-31G(d)\C6H5N1O3\MILO\03-Oct-2006\0\\# T B3LYP/6-31G* OPT=(GDIIS,LOOSE)\\4_nitrophenol_4127\\0,1\C,-0.0154080 924,-1.2127285236,0.\C,-0.0036530425,1.2228206568,0.\C,1.37372068,-1.2 155796198,0.\C,1.3826461094,1.218211121,0.\C,-0.6921413797,0.006540541 7,0.\C,2.0765619698,-0.001624521,0.\N,-2.153784325,0.0106024832,0.\O,3 .4341327528,0.0590062053,0.\O,-2.7246873965,1.10373552,0.\O,-2.7307575 49,-1.079849497,0.\H,-0.5825336767,-2.1355358994,0.\H,-0.5648278321,2. 1492688334,0.\H,1.9153935817,-2.1594088138,0.\H,1.9491506079,2.1436236 977,0.\H,3.7994476693,-0.8411409566,0.\\Version=IA64L-G03RevC.02\State =1-A'\HF=-511.9690076\RMSD=3.999e-09\RMSF=3.920e-04\Dipole=2.0252113,- 0.5486834,0.\PG=CS [SG(C6H5N1O3)]\\@ Spring appears, and we are once more children. -- Anonymous Job cpu time: 0 days 0 hours 2 minutes 48.4 seconds. File lengths (MBytes): RWF= 26 Int= 0 D2E= 0 Chk= 18 Scr= 1 Normal termination of Gaussian 03 at Tue Oct 3 16:21:13 2006. Initial command: /usr2/g03/l1.exe /charolais/data/milo/scratch/Gau-6448.inp -scrdir=/charolais/data/milo/scratch/ Entering Link 1 = /usr2/g03/l1.exe PID= 7246. 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 3-Oct-2006 ****************************************** %mem=1gb %nproc=10 Will use up to 10 processors via shared memory. %chk=temp.chk ------------------------------------------------- #t pbe1pbe/3-21g** guess=read geom=checkpoint nmr ------------------------------------------------- ------------------ 4_nitrophenol_4127 ------------------ Redundant internal coordinates taken from checkpoint file: temp.chk Charge = 0 Multiplicity = 1 C,0,-0.0154080924,-1.2127285236,0. C,0,-0.0036530425,1.2228206568,0. C,0,1.37372068,-1.2155796198,0. C,0,1.3826461094,1.218211121,0. C,0,-0.6921413797,0.0065405417,0. C,0,2.0765619698,-0.001624521,0. N,0,-2.153784325,0.0106024832,0. O,0,3.4341327528,0.0590062053,0. O,0,-2.7246873965,1.10373552,0. O,0,-2.730757549,-1.079849497,0. H,0,-0.5825336767,-2.1355358994,0. H,0,-0.5648278321,2.1492688334,0. H,0,1.9153935817,-2.1594088138,0. H,0,1.9491506079,2.1436236977,0. H,0,3.7994476693,-0.8411409566,0. Recover connectivity data from disk. Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.435578 0.000000 3 C 1.389132 2.800528 0.000000 4 C 2.804287 1.386307 2.433807 0.000000 5 C 1.394484 1.397624 2.400284 2.402684 0.000000 6 C 2.417253 2.413827 1.402738 1.403395 2.768715 7 N 2.463573 2.468307 3.734543 3.736932 1.461649 8 O 3.676499 3.629440 2.422781 2.356343 4.126608 9 O 3.564576 2.723639 4.709158 4.108928 2.309779 10 O 2.718599 3.569228 4.106722 4.711812 2.310021 11 H 1.083146 3.407882 2.161770 3.887101 2.144879 12 H 3.406595 1.083154 3.883320 2.158593 2.146507 13 H 2.150395 3.888729 1.088220 3.419377 3.389775 14 H 3.889035 2.159009 3.408132 1.085042 3.397580 15 H 3.832910 4.327067 2.454456 3.175195 4.570879 6 7 8 9 10 6 C 0.000000 7 N 4.230364 0.000000 8 O 1.358924 5.588127 0.000000 9 O 4.926846 1.233236 6.246801 0.000000 10 O 4.926752 1.233687 6.269200 2.183593 0.000000 11 H 3.409453 2.659838 4.577076 3.883517 2.393604 12 H 3.406359 2.664334 4.512304 2.399611 3.888246 13 H 2.163795 4.611633 2.688482 5.672606 4.769923 14 H 2.149029 4.624268 2.559453 4.788124 5.682633 15 H 1.916539 6.013854 0.971452 6.807854 6.534567 11 12 13 14 15 11 H 0.000000 12 H 4.284841 0.000000 13 H 2.498041 4.971539 0.000000 14 H 4.971985 2.513985 4.303165 0.000000 15 H 4.569160 5.290506 2.299454 3.511754 0.000000 Framework group CS[SG(C6H5NO3)] Deg. of freedom 27 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.212820 0.003948 0.000000 2 6 0 1.222732 0.015208 0.000000 3 6 0 -1.202545 -1.385146 0.000000 4 6 0 1.231222 -1.371073 0.000000 5 6 0 0.000000 0.692172 0.000000 6 6 0 0.017998 -2.076485 0.000000 7 7 0 -0.009750 2.153788 0.000000 8 8 0 0.091454 -3.433422 0.000000 9 8 0 1.077940 2.734995 0.000000 10 8 0 -1.105605 2.720432 0.000000 11 1 0 -2.140945 0.562328 0.000000 12 1 0 2.143836 0.585112 0.000000 13 1 0 -2.141213 -1.935713 0.000000 14 1 0 2.161946 -1.928808 0.000000 15 1 0 -0.805201 -3.807226 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 3.9293802 0.8189156 0.6776812 115 basis functions, 180 primitive gaussians, 115 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 494.7286059261 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 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") (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") SCF Done: E(RPBE+HF-PBE) = -508.581827192 A.U. after 13 cycles Convg = 0.4195D-08 -V/T = 2.0074 S**2 = 0.0000 NROrb= 115 NOA= 36 NOB= 36 NVA= 79 NVB= 79 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 = 93.1071 Anisotropy = 156.0897 XX= 25.3730 YX= 10.9935 ZX= 0.0000 XY= 29.1590 YY= 56.7814 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 197.1669 Eigenvalues: 15.5884 66.5660 197.1669 2 C Isotropic = 92.4113 Anisotropy = 158.0830 XX= 22.2319 YX= -10.3179 ZX= -0.0000 XY= -27.1481 YY= 57.2021 ZY= -0.0000 XZ= 0.0000 YZ= -0.0000 ZZ= 197.8000 Eigenvalues: 14.0917 65.3423 197.8000 3 C Isotropic = 104.5784 Anisotropy = 111.9828 XX= 52.4157 YX= -27.6655 ZX= 0.0000 XY= -27.1102 YY= 82.0859 ZY= -0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 179.2336 Eigenvalues: 36.1032 98.3984 179.2336 4 C Isotropic = 102.2299 Anisotropy = 128.4010 XX= 45.4412 YX= 21.3682 ZX= -0.0000 XY= 21.3390 YY= 73.4180 ZY= -0.0000 XZ= 0.0000 YZ= -0.0000 ZZ= 187.8306 Eigenvalues: 33.9021 84.9570 187.8306 5 C Isotropic = 76.2031 Anisotropy = 89.9871 XX= 69.8926 YX= 1.5532 ZX= -0.0000 XY= 1.1131 YY= 22.5222 ZY= 0.0000 XZ= -0.0000 YZ= 0.0000 ZZ= 136.1945 Eigenvalues: 22.4847 69.9301 136.1945 6 C Isotropic = 61.6651 Anisotropy = 131.2944 XX= 47.8777 YX= -0.9230 ZX= 0.0000 XY= -7.2589 YY= -12.0771 ZY= 0.0000 XZ= 0.0000 YZ= -0.0000 ZZ= 149.1947 Eigenvalues: -12.3550 48.1555 149.1947 7 N Isotropic = -75.7186 Anisotropy = 262.7112 XX= -109.9025 YX= 0.8730 ZX= -0.0000 XY= 0.6252 YY= -216.6755 ZY= -0.0000 XZ= -0.0000 YZ= -0.0000 ZZ= 99.4222 Eigenvalues: -216.6808 -109.8973 99.4222 8 O Isotropic = 218.2766 Anisotropy = 63.7815 XX= 161.7474 YX= -16.0163 ZX= 0.0000 XY= -23.7897 YY= 232.2848 ZY= -0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 260.7976 Eigenvalues: 156.5191 237.5131 260.7976 9 O Isotropic = -284.0490 Anisotropy = 769.5024 XX= -621.3602 YX= 66.3034 ZX= -0.0000 XY= -201.2278 YY= -459.7394 ZY= 0.0000 XZ= -0.0000 YZ= -0.0000 ZZ= 228.9526 Eigenvalues: -645.8184 -435.2813 228.9526 10 O Isotropic = -281.4825 Anisotropy = 765.8609 XX= -617.4756 YX= -72.6410 ZX= 0.0000 XY= 195.9570 YY= -456.0633 ZY= -0.0000 XZ= -0.0000 YZ= -0.0000 ZZ= 229.0915 Eigenvalues: -638.3332 -435.2057 229.0915 11 H Isotropic = 23.5840 Anisotropy = 4.1444 XX= 25.0566 YX= -0.2471 ZX= 0.0000 XY= -0.6414 YY= 26.1939 ZY= 0.0000 XZ= -0.0000 YZ= 0.0000 ZZ= 19.5013 Eigenvalues: 19.5013 24.9036 26.3469 12 H Isotropic = 23.4839 Anisotropy = 4.0525 XX= 24.9442 YX= 0.0701 ZX= -0.0000 XY= 0.7319 YY= 26.0560 ZY= 0.0000 XZ= 0.0000 YZ= -0.0000 ZZ= 19.4515 Eigenvalues: 19.4515 24.8147 26.1856 13 H Isotropic = 25.5591 Anisotropy = 3.1900 XX= 27.5755 YX= -0.3719 ZX= -0.0000 XY= -0.1218 YY= 27.1333 ZY= -0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 21.9685 Eigenvalues: 21.9685 27.0230 27.6858 14 H Isotropic = 24.8779 Anisotropy = 3.5986 XX= 27.1636 YX= 0.4083 ZX= -0.0000 XY= 0.1920 YY= 26.4823 ZY= 0.0000 XZ= 0.0000 YZ= -0.0000 ZZ= 20.9879 Eigenvalues: 20.9879 26.3689 27.2770 15 H Isotropic = 27.7964 Anisotropy = 12.7290 XX= 31.6464 YX= 5.2252 ZX= -0.0000 XY= 5.0677 YY= 30.5691 ZY= -0.0000 XZ= -0.0000 YZ= 0.0000 ZZ= 21.1735 Eigenvalues: 21.1735 25.9332 36.2823 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") (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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.17826 -19.14124 -19.14088 -14.55224 -10.28010 Alpha occ. eigenvalues -- -10.24522 -10.22095 -10.21830 -10.21507 -10.20845 Alpha occ. eigenvalues -- -1.27088 -1.12676 -1.09239 -0.92816 -0.83809 Alpha occ. eigenvalues -- -0.81112 -0.72913 -0.67797 -0.62743 -0.59643 Alpha occ. eigenvalues -- -0.56327 -0.55323 -0.53360 -0.49636 -0.48847 Alpha occ. eigenvalues -- -0.47324 -0.45601 -0.45456 -0.41448 -0.37879 Alpha occ. eigenvalues -- -0.37791 -0.30464 -0.30455 -0.29580 -0.29153 Alpha occ. eigenvalues -- -0.26344 Alpha virt. eigenvalues -- -0.07252 -0.02285 0.02058 0.08211 0.10087 Alpha virt. eigenvalues -- 0.15654 0.15781 0.17330 0.21427 0.21833 Alpha virt. eigenvalues -- 0.23829 0.28939 0.29710 0.31309 0.35011 Alpha virt. eigenvalues -- 0.37611 0.42858 0.57639 0.59136 0.67718 Alpha virt. eigenvalues -- 0.67790 0.68466 0.73228 0.77262 0.77511 Alpha virt. eigenvalues -- 0.77713 0.80175 0.80347 0.82177 0.83599 Alpha virt. eigenvalues -- 0.86402 0.91927 0.95692 0.98818 1.00026 Alpha virt. eigenvalues -- 1.08613 1.11012 1.11618 1.15372 1.16842 Alpha virt. eigenvalues -- 1.24457 1.32852 1.33989 1.41638 1.41731 Alpha virt. eigenvalues -- 1.46438 1.47857 1.49001 1.49712 1.50103 Alpha virt. eigenvalues -- 1.53166 1.56796 1.63677 1.66063 1.71775 Alpha virt. eigenvalues -- 1.74978 1.81395 1.83336 1.98909 2.02264 Alpha virt. eigenvalues -- 2.03725 2.06252 2.12030 2.24071 2.29203 Alpha virt. eigenvalues -- 2.33955 2.38283 2.38786 2.49315 2.54524 Alpha virt. eigenvalues -- 2.62796 2.68562 2.75598 2.77390 2.79961 Alpha virt. eigenvalues -- 2.85661 3.02184 3.11881 3.41295 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 C -0.112620 2 C -0.112601 3 C -0.166796 4 C -0.132968 5 C 0.248706 6 C 0.282845 7 N 0.126519 8 O -0.501411 9 O -0.320415 10 O -0.322094 11 H 0.196927 12 H 0.197084 13 H 0.155785 14 H 0.182986 15 H 0.278054 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.084306 2 C 0.084483 3 C -0.011011 4 C 0.050019 5 C 0.248706 6 C 0.282845 7 N 0.126519 8 O -0.223357 9 O -0.320415 10 O -0.322094 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 Sum of Mulliken charges= -0.00000 Electronic spatial extent (au): = 1532.9766 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.4363 Y= -4.9758 Z= 0.0000 Tot= 5.1789 1\1\GINC-CHAROLAIS\SP\RPBE1PBE\3-21G**\C6H5N1O3\MILO\03-Oct-2006\0\\#T PBE1PBE/3-21G** GUESS=READ GEOM=CHECKPOINT NMR\\4_nitrophenol_4127\\0 ,1\C,0,-0.0154080924,-1.2127285236,0.\C,0,-0.0036530425,1.2228206568,0 .\C,0,1.37372068,-1.2155796198,0.\C,0,1.3826461094,1.218211121,0.\C,0, -0.6921413797,0.0065405417,0.\C,0,2.0765619698,-0.001624521,0.\N,0,-2. 153784325,0.0106024832,0.\O,0,3.4341327528,0.0590062053,0.\O,0,-2.7246 873965,1.10373552,0.\O,0,-2.730757549,-1.079849497,0.\H,0,-0.582533676 7,-2.1355358994,0.\H,0,-0.5648278321,2.1492688334,0.\H,0,1.9153935817, -2.1594088138,0.\H,0,1.9491506079,2.1436236977,0.\H,0,3.7994476693,-0. 8411409566,0.\\Version=IA64L-G03RevC.02\State=1-A'\HF=-508.5818272\RMS D=4.195e-09\Dipole=1.9521962,-0.583548,0.\PG=CS [SG(C6H5N1O3)]\\@ If your ship doesn't come in, swim out to it! -- Jonathan Winters Job cpu time: 0 days 0 hours 0 minutes 21.8 seconds. File lengths (MBytes): RWF= 21 Int= 0 D2E= 0 Chk= 18 Scr= 1 Normal termination of Gaussian 03 at Tue Oct 3 16:21:36 2006.