Entering Gaussian System, Link 0=g03 Initial command: /usr2/g03/l1.exe /chianina/data/milo/scratch/Gau-19717.inp -scrdir=/chianina/data/milo/scratch/ Entering Link 1 = /usr2/g03/l1.exe PID= 19718. 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 16-May-2006 ****************************************** %mem=1gb %nproc=2 Will use up to 2 processors via shared memory. %chk=temp.chk ------------------------- #t b3lyp/6-31g* opt=gdiis ------------------------- ------------------------ 4_aminobenzoic_acid_3847 ------------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 H -0.8949 -2.0429 -0.1121 H -0.8528 2.1921 -0.0381 H 1.4785 -2.0613 -0.0352 H 1.524 2.1568 0.0653 H 3.4855 -0.7869 0.0335 H 3.4998 0.8072 0.3106 H -4.0904 -0.9171 -0.054 C -0.4151 -1.1397 -0.0738 C -0.3904 1.2789 -0.0265 C 0.9912 -1.1611 -0.0268 C 1.0165 1.2683 0.0326 C -1.1436 0.0771 -0.0601 C 1.7131 0.0447 0.0465 C -2.5389 0.0869 -0.0683 N 3.0234 0.0207 0.1357 O -3.196 1.1185 -0.0656 O -3.21 -0.9422 -0.0637 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,8) 1.0234 estimate D2E/DX2 ! ! R2 R(2,9) 1.0237 estimate D2E/DX2 ! ! R3 R(3,10) 1.0237 estimate D2E/DX2 ! ! R4 R(4,11) 1.0237 estimate D2E/DX2 ! ! R5 R(5,15) 0.9361 estimate D2E/DX2 ! ! R6 R(6,15) 0.936 estimate D2E/DX2 ! ! R7 R(7,17) 0.8808 estimate D2E/DX2 ! ! R8 R(8,10) 1.4072 estimate D2E/DX2 ! ! R9 R(8,12) 1.4183 estimate D2E/DX2 ! ! R10 R(9,11) 1.4082 estimate D2E/DX2 ! ! R11 R(9,12) 1.4187 estimate D2E/DX2 ! ! R12 R(10,13) 1.4073 estimate D2E/DX2 ! ! R13 R(11,13) 1.4081 estimate D2E/DX2 ! ! R14 R(12,14) 1.3954 estimate D2E/DX2 ! ! R15 R(13,15) 1.3136 estimate D2E/DX2 ! ! R16 R(14,16) 1.2231 estimate D2E/DX2 ! ! R17 R(14,17) 1.2286 estimate D2E/DX2 ! ! A1 A(1,8,10) 117.15 estimate D2E/DX2 ! ! A2 A(1,8,12) 121.1111 estimate D2E/DX2 ! ! A3 A(10,8,12) 121.7376 estimate D2E/DX2 ! ! A4 A(2,9,11) 117.2898 estimate D2E/DX2 ! ! A5 A(2,9,12) 121.0383 estimate D2E/DX2 ! ! A6 A(11,9,12) 121.6707 estimate D2E/DX2 ! ! A7 A(3,10,8) 119.2626 estimate D2E/DX2 ! ! A8 A(3,10,13) 120.6449 estimate D2E/DX2 ! ! A9 A(8,10,13) 120.0884 estimate D2E/DX2 ! ! A10 A(4,11,9) 119.3461 estimate D2E/DX2 ! ! A11 A(4,11,13) 120.5726 estimate D2E/DX2 ! ! A12 A(9,11,13) 120.0813 estimate D2E/DX2 ! ! A13 A(8,12,9) 117.0197 estimate D2E/DX2 ! ! A14 A(8,12,14) 121.3054 estimate D2E/DX2 ! ! A15 A(9,12,14) 121.6729 estimate D2E/DX2 ! ! A16 A(10,13,11) 119.3592 estimate D2E/DX2 ! ! A17 A(10,13,15) 119.9725 estimate D2E/DX2 ! ! A18 A(11,13,15) 120.6668 estimate D2E/DX2 ! ! A19 A(12,14,16) 122.8968 estimate D2E/DX2 ! ! A20 A(12,14,17) 122.7045 estimate D2E/DX2 ! ! A21 A(16,14,17) 114.3939 estimate D2E/DX2 ! ! A22 A(5,15,6) 119.61 estimate D2E/DX2 ! ! A23 A(5,15,13) 120.0526 estimate D2E/DX2 ! ! A24 A(6,15,13) 120.3341 estimate D2E/DX2 ! ! A25 A(7,17,14) 121.4767 estimate D2E/DX2 ! ! D1 D(1,8,10,3) 0.183 estimate D2E/DX2 ! ! D2 D(1,8,10,13) -179.087 estimate D2E/DX2 ! ! D3 D(12,8,10,3) 179.7766 estimate D2E/DX2 ! ! D4 D(12,8,10,13) 0.5066 estimate D2E/DX2 ! ! D5 D(1,8,12,9) -179.0702 estimate D2E/DX2 ! ! D6 D(1,8,12,14) 1.4403 estimate D2E/DX2 ! ! D7 D(10,8,12,9) 1.3523 estimate D2E/DX2 ! ! D8 D(10,8,12,14) -178.1373 estimate D2E/DX2 ! ! D9 D(2,9,11,4) 0.2378 estimate D2E/DX2 ! ! D10 D(2,9,11,13) -179.7706 estimate D2E/DX2 ! ! D11 D(12,9,11,4) -179.3628 estimate D2E/DX2 ! ! D12 D(12,9,11,13) 0.6289 estimate D2E/DX2 ! ! D13 D(2,9,12,8) 178.4958 estimate D2E/DX2 ! ! D14 D(2,9,12,14) -2.0167 estimate D2E/DX2 ! ! D15 D(11,9,12,8) -1.9185 estimate D2E/DX2 ! ! D16 D(11,9,12,14) 177.5691 estimate D2E/DX2 ! ! D17 D(3,10,13,11) 178.8918 estimate D2E/DX2 ! ! D18 D(3,10,13,15) -1.5519 estimate D2E/DX2 ! ! D19 D(8,10,13,11) -1.8484 estimate D2E/DX2 ! ! D20 D(8,10,13,15) 177.7079 estimate D2E/DX2 ! ! D21 D(4,11,13,10) -178.7155 estimate D2E/DX2 ! ! D22 D(4,11,13,15) 1.7314 estimate D2E/DX2 ! ! D23 D(9,11,13,10) 1.2929 estimate D2E/DX2 ! ! D24 D(9,11,13,15) -178.2602 estimate D2E/DX2 ! ! D25 D(8,12,14,16) -179.5159 estimate D2E/DX2 ! ! D26 D(8,12,14,17) 1.3237 estimate D2E/DX2 ! ! D27 D(9,12,14,16) 1.0184 estimate D2E/DX2 ! ! D28 D(9,12,14,17) -178.142 estimate D2E/DX2 ! ! D29 D(10,13,15,5) 8.3403 estimate D2E/DX2 ! ! D30 D(10,13,15,6) -170.9992 estimate D2E/DX2 ! ! D31 D(11,13,15,5) -172.1093 estimate D2E/DX2 ! ! D32 D(11,13,15,6) 8.5512 estimate D2E/DX2 ! ! D33 D(12,14,17,7) 178.8536 estimate D2E/DX2 ! ! D34 D(16,14,17,7) -0.3724 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Number of steps in this run= 86 maximum allowed number of steps= 102. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 4.235856 0.000000 3 H 2.374717 4.850400 0.000000 4 H 4.849745 2.379310 4.219542 0.000000 5 H 4.559237 5.263118 2.378416 3.537494 0.000000 6 H 5.255010 4.580902 3.526120 2.405281 1.618068 7 H 3.388513 4.488812 5.685261 6.401920 7.577524 8 C 1.023448 3.360617 2.106314 3.827058 3.917992 9 C 3.360982 1.023661 3.827506 2.108095 4.392463 10 C 2.083800 3.826802 1.023666 3.361669 2.522934 11 C 3.826021 2.086310 3.362183 1.023747 3.212446 12 C 2.135171 2.135011 3.383605 3.384814 4.709971 13 C 3.344382 3.346988 2.120601 2.120632 1.957838 14 C 2.690855 2.697353 4.555805 4.561742 6.088291 15 N 4.435417 4.446359 2.598201 2.610762 0.936055 16 O 3.910457 2.577588 5.653583 4.834625 6.948583 17 O 2.563898 3.921847 4.820293 5.659611 6.698006 6 7 8 9 10 6 H 0.000000 7 H 7.792129 0.000000 8 C 4.389149 3.682088 0.000000 9 C 3.933166 4.302694 2.419189 0.000000 10 C 3.206418 5.087527 1.407248 2.804000 0.000000 11 C 2.540999 5.555529 2.803438 1.408181 2.430258 12 C 4.715043 3.110000 1.418274 1.418719 2.468121 13 C 1.960472 5.883517 2.438547 2.439937 1.407290 14 C 6.093299 1.848073 2.452571 2.457369 3.744440 15 N 0.936018 7.177855 3.635065 3.641896 2.356458 16 O 6.713581 2.223455 3.582309 2.810453 4.767675 17 O 6.944200 0.880811 2.801888 3.589542 4.207061 11 12 13 14 15 11 C 0.000000 12 C 2.468518 0.000000 13 C 1.408063 2.858872 0.000000 14 C 3.747900 1.395359 4.253759 0.000000 15 N 2.365329 4.171979 1.313552 5.566433 0.000000 16 O 4.216306 2.301497 5.026418 1.223105 6.318752 17 O 4.770627 2.304126 5.022253 1.228594 6.310484 16 17 16 O 0.000000 17 O 2.060748 0.000000 Framework group C1[X(C7H7NO2)] Deg. of freedom 45 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.480561 -2.092893 -0.048952 2 1 0 -0.421812 2.142556 -0.049700 3 1 0 1.893986 -2.119291 -0.038520 4 1 0 1.956822 2.099704 -0.012584 5 1 0 3.906500 -0.851793 -0.048423 6 1 0 3.934093 0.746783 0.200449 7 1 0 -3.669259 -0.953707 0.079435 8 6 0 0.003234 -1.191059 -0.039846 9 6 0 0.037584 1.227881 -0.035256 10 6 0 1.410218 -1.217172 -0.032048 11 6 0 1.445546 1.212773 -0.015569 12 6 0 -0.720397 0.028650 -0.026792 13 6 0 2.138045 -0.013133 -0.000023 14 6 0 -2.115331 0.043791 0.004081 15 7 0 3.450248 -0.040740 0.052696 16 8 0 -2.768539 1.077859 0.007350 17 8 0 -2.789574 -0.982431 0.045418 --------------------------------------------------------------------- Rotational constants (GHZ): 4.0429974 0.8024733 0.6699037 164 basis functions, 308 primitive gaussians, 164 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 495.6961251677 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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) (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) = -476.109046916 A.U. after 15 cycles Convg = 0.6101D-08 -V/T = 2.0062 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) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.17255 -19.07849 -14.34857 -10.28186 -10.23743 Alpha occ. eigenvalues -- -10.18922 -10.18791 -10.17986 -10.17901 -10.17882 Alpha occ. eigenvalues -- -1.14159 -0.97220 -0.96719 -0.84115 -0.76147 Alpha occ. eigenvalues -- -0.74818 -0.68925 -0.63426 -0.62067 -0.55544 Alpha occ. eigenvalues -- -0.54710 -0.53379 -0.46042 -0.45614 -0.44834 Alpha occ. eigenvalues -- -0.43066 -0.42163 -0.39620 -0.39095 -0.35783 Alpha occ. eigenvalues -- -0.33930 -0.32115 -0.27843 -0.24738 -0.23012 Alpha occ. eigenvalues -- -0.20409 Alpha virt. eigenvalues -- -0.01874 -0.00230 0.08390 0.09791 0.10755 Alpha virt. eigenvalues -- 0.12424 0.13304 0.18019 0.19419 0.19766 Alpha virt. eigenvalues -- 0.21336 0.25852 0.28275 0.30025 0.33214 Alpha virt. eigenvalues -- 0.33564 0.37433 0.39623 0.42517 0.49833 Alpha virt. eigenvalues -- 0.51580 0.52594 0.55060 0.56334 0.57474 Alpha virt. eigenvalues -- 0.58657 0.59731 0.60105 0.62600 0.63164 Alpha virt. eigenvalues -- 0.63649 0.64053 0.65890 0.69433 0.70629 Alpha virt. eigenvalues -- 0.71933 0.74839 0.77249 0.79807 0.83752 Alpha virt. eigenvalues -- 0.86166 0.87899 0.89219 0.90499 0.92639 Alpha virt. eigenvalues -- 0.93733 0.94971 0.95738 0.97378 0.98003 Alpha virt. eigenvalues -- 0.99972 1.00688 1.03602 1.06779 1.07460 Alpha virt. eigenvalues -- 1.13526 1.16757 1.18056 1.24029 1.26424 Alpha virt. eigenvalues -- 1.29405 1.31124 1.33521 1.36758 1.41034 Alpha virt. eigenvalues -- 1.41510 1.45266 1.46749 1.47764 1.50257 Alpha virt. eigenvalues -- 1.51452 1.58779 1.63710 1.64435 1.69267 Alpha virt. eigenvalues -- 1.73342 1.77513 1.78467 1.84456 1.85447 Alpha virt. eigenvalues -- 1.89058 1.91013 1.93693 1.97513 1.99842 Alpha virt. eigenvalues -- 2.01901 2.05179 2.07011 2.08433 2.10431 Alpha virt. eigenvalues -- 2.12391 2.14905 2.16953 2.22705 2.26159 Alpha virt. eigenvalues -- 2.30130 2.31498 2.33496 2.41445 2.45066 Alpha virt. eigenvalues -- 2.50114 2.54847 2.57395 2.58106 2.63667 Alpha virt. eigenvalues -- 2.66217 2.71403 2.72858 2.74240 2.80447 Alpha virt. eigenvalues -- 2.84464 2.90914 2.94636 3.00679 3.12007 Alpha virt. eigenvalues -- 3.19722 3.32874 3.47152 3.87682 3.93795 Alpha virt. eigenvalues -- 4.08935 4.12487 4.15738 4.32473 4.33721 Alpha virt. eigenvalues -- 4.47291 4.51375 4.76230 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 H 0.137557 2 H 0.152180 3 H 0.113762 4 H 0.117338 5 H 0.334702 6 H 0.335034 7 H 0.409768 8 C -0.165999 9 C -0.151833 10 C -0.186838 11 C -0.187697 12 C 0.096825 13 C 0.357969 14 C 0.443034 15 N -0.777722 16 O -0.531209 17 O -0.496872 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 H 0.000000 2 H 0.000000 3 H 0.000000 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 C -0.028442 9 C 0.000347 10 C -0.073076 11 C -0.070359 12 C 0.096825 13 C 0.357969 14 C 0.443034 15 N -0.107986 16 O -0.531209 17 O -0.087104 Sum of Mulliken charges= -0.00000 Electronic spatial extent (au): = 1589.5639 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 4.4091 Y= -2.0935 Z= 0.1359 Tot= 4.8827 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Internal Forces: Max 0.149967766 RMS 0.031669704 Step number 1 out of a maximum of 86 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- first step. Eigenvalues --- 0.01862 0.01905 0.01919 0.01956 0.01959 Eigenvalues --- 0.01981 0.01988 0.01993 0.02150 0.02249 Eigenvalues --- 0.02690 0.02835 0.02836 0.03959 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.21998 0.22954 0.24000 0.24999 Eigenvalues --- 0.24999 0.24999 0.25000 0.39996 0.40079 Eigenvalues --- 0.43098 0.43687 0.43746 0.43758 0.43759 Eigenvalues --- 0.43793 0.44337 0.44403 0.46398 0.60960 Eigenvalues --- 0.60969 0.63566 0.76694 0.91675 0.94021 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Quadratic step=5.887D-01 exceeds max=3.000D-01 adjusted using Lamda=-3.426D-01. Angle between NR and scaled steps= 20.92 degrees. Angle between quadratic step and forces= 15.17 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03838057 RMS(Int)= 0.00088169 Iteration 2 RMS(Cart)= 0.00140977 RMS(Int)= 0.00000646 Iteration 3 RMS(Cart)= 0.00000221 RMS(Int)= 0.00000624 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000624 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.93404 0.05144 0.00000 0.06590 0.06590 1.99993 R2 1.93444 0.05062 0.00000 0.06488 0.06488 1.99932 R3 1.93445 0.05198 0.00000 0.06662 0.06662 2.00107 R4 1.93460 0.05168 0.00000 0.06624 0.06624 2.00085 R5 1.76889 0.08182 0.00000 0.08592 0.08592 1.85481 R6 1.76882 0.08191 0.00000 0.08601 0.08601 1.85483 R7 1.66449 0.11226 0.00000 0.10117 0.10117 1.76566 R8 2.65931 -0.01728 0.00000 -0.02187 -0.02187 2.63745 R9 2.68015 -0.00824 0.00000 -0.01105 -0.01105 2.66910 R10 2.66108 -0.01943 0.00000 -0.02483 -0.02483 2.63625 R11 2.68099 -0.01297 0.00000 -0.01731 -0.01730 2.66369 R12 2.65939 0.00526 0.00000 0.00713 0.00713 2.66652 R13 2.66085 0.00572 0.00000 0.00763 0.00763 2.66848 R14 2.63685 0.05675 0.00000 0.07036 0.07036 2.70721 R15 2.48225 0.06634 0.00000 0.06781 0.06781 2.55007 R16 2.31133 0.04146 0.00000 0.03232 0.03232 2.34365 R17 2.32171 0.14997 0.00000 0.11908 0.11908 2.44079 A1 2.04465 0.00483 0.00000 0.00970 0.00970 2.05435 A2 2.11379 -0.00396 0.00000 -0.00778 -0.00778 2.10601 A3 2.12472 -0.00087 0.00000 -0.00192 -0.00192 2.12280 A4 2.04709 0.00674 0.00000 0.01368 0.01368 2.06077 A5 2.11252 -0.00559 0.00000 -0.01086 -0.01086 2.10166 A6 2.12355 -0.00114 0.00000 -0.00281 -0.00281 2.12074 A7 2.08152 0.00106 0.00000 0.00181 0.00181 2.08333 A8 2.10565 -0.00170 0.00000 -0.00370 -0.00370 2.10195 A9 2.09594 0.00064 0.00000 0.00190 0.00190 2.09784 A10 2.08298 -0.00062 0.00000 -0.00112 -0.00111 2.08187 A11 2.10439 -0.00221 0.00000 -0.00427 -0.00427 2.10012 A12 2.09581 0.00283 0.00000 0.00539 0.00538 2.10119 A13 2.04238 0.00577 0.00000 0.00861 0.00862 2.05100 A14 2.11718 0.00388 0.00000 0.00710 0.00710 2.12428 A15 2.12359 -0.00964 0.00000 -0.01571 -0.01571 2.10788 A16 2.08321 -0.00720 0.00000 -0.01108 -0.01109 2.07212 A17 2.09391 0.00533 0.00000 0.00845 0.00845 2.10237 A18 2.10603 0.00188 0.00000 0.00264 0.00264 2.10867 A19 2.14495 -0.00861 0.00000 -0.01453 -0.01453 2.13042 A20 2.14160 -0.04526 0.00000 -0.07637 -0.07637 2.06522 A21 1.99655 0.05389 0.00000 0.09093 0.09093 2.08748 A22 2.08759 -0.00515 0.00000 -0.01025 -0.01025 2.07734 A23 2.09531 0.00287 0.00000 0.00572 0.00572 2.10103 A24 2.10023 0.00228 0.00000 0.00454 0.00454 2.10477 A25 2.12017 -0.03729 0.00000 -0.07419 -0.07419 2.04597 D1 0.00319 0.00002 0.00000 -0.00000 -0.00000 0.00319 D2 -3.12566 -0.00026 0.00000 -0.00082 -0.00083 -3.12648 D3 3.13769 0.00007 0.00000 0.00012 0.00011 3.13781 D4 0.00884 -0.00021 0.00000 -0.00070 -0.00071 0.00813 D5 -3.12536 -0.00028 0.00000 -0.00087 -0.00087 -3.12623 D6 0.02514 -0.00037 0.00000 -0.00111 -0.00111 0.02402 D7 0.02360 -0.00037 0.00000 -0.00106 -0.00106 0.02254 D8 -3.10908 -0.00047 0.00000 -0.00131 -0.00131 -3.11039 D9 0.00415 -0.00018 0.00000 -0.00042 -0.00041 0.00374 D10 -3.13759 -0.00014 0.00000 -0.00028 -0.00026 -3.13785 D11 -3.13047 -0.00073 0.00000 -0.00193 -0.00192 -3.13240 D12 0.01098 -0.00069 0.00000 -0.00179 -0.00178 0.00920 D13 3.11534 0.00018 0.00000 0.00063 0.00065 3.11599 D14 -0.03520 0.00035 0.00000 0.00100 0.00101 -0.03418 D15 -0.03348 0.00080 0.00000 0.00230 0.00230 -0.03119 D16 3.09916 0.00097 0.00000 0.00267 0.00266 3.10183 D17 3.12225 0.00035 0.00000 0.00086 0.00086 3.12311 D18 -0.02709 0.00061 0.00000 0.00163 0.00163 -0.02545 D19 -0.03226 0.00065 0.00000 0.00173 0.00173 -0.03053 D20 3.10159 0.00091 0.00000 0.00250 0.00251 3.10409 D21 -3.11917 -0.00016 0.00000 -0.00036 -0.00035 -3.11952 D22 0.03022 -0.00044 0.00000 -0.00116 -0.00115 0.02907 D23 0.02257 -0.00020 0.00000 -0.00050 -0.00049 0.02207 D24 -3.11123 -0.00047 0.00000 -0.00130 -0.00130 -3.11252 D25 -3.13314 0.00044 0.00000 0.00107 0.00106 -3.13209 D26 0.02310 -0.00065 0.00000 -0.00177 -0.00176 0.02134 D27 0.01777 0.00026 0.00000 0.00069 0.00068 0.01845 D28 -3.10916 -0.00083 0.00000 -0.00215 -0.00214 -3.11130 D29 0.14557 -0.00159 0.00000 -0.00434 -0.00434 0.14122 D30 -2.98450 -0.00174 0.00000 -0.00475 -0.00475 -2.98925 D31 -3.00387 -0.00136 0.00000 -0.00362 -0.00361 -3.00748 D32 0.14925 -0.00152 0.00000 -0.00403 -0.00402 0.14522 D33 3.12158 0.00056 0.00000 0.00164 0.00166 3.12324 D34 -0.00650 -0.00005 0.00000 -0.00030 -0.00032 -0.00682 Item Value Threshold Converged? Maximum Force 0.149968 0.000450 NO RMS Force 0.031670 0.000300 NO Maximum Displacement 0.120755 0.001800 NO RMS Displacement 0.038060 0.001200 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 4.277360 0.000000 3 H 2.407045 4.912752 0.000000 4 H 4.908813 2.410835 4.281401 0.000000 5 H 4.643132 5.368408 2.427756 3.622156 0.000000 6 H 5.360541 4.656945 3.616931 2.444026 1.691621 7 H 3.389442 4.559793 5.726355 6.489206 7.685020 8 C 1.058318 3.381529 2.125730 3.850815 3.976875 9 C 3.383017 1.057994 3.855081 2.124175 4.461207 10 C 2.107467 3.853915 1.058922 3.393768 2.591571 11 C 3.850051 2.110607 3.394738 1.058802 3.289991 12 C 2.154010 2.148546 3.401488 3.396611 4.768528 13 C 3.375983 3.380430 2.150845 2.150585 2.030777 14 C 2.722877 2.697275 4.608541 4.593352 6.185062 15 N 4.500179 4.508586 2.643454 2.649597 0.981521 16 O 3.958056 2.546435 5.711772 4.841243 7.040311 17 O 2.507076 3.977473 4.805793 5.713230 6.752797 6 7 8 9 10 6 H 0.000000 7 H 7.915635 0.000000 8 C 4.457166 3.723127 0.000000 9 C 3.984851 4.372945 2.412727 0.000000 10 C 3.286380 5.117824 1.395676 2.796294 0.000000 11 C 2.602741 5.609677 2.792130 1.395041 2.429057 12 C 4.768728 3.182785 1.412429 1.409562 2.451602 13 C 2.032886 5.934794 2.433133 2.435827 1.411063 14 C 6.180391 1.909316 2.484857 2.470927 3.766612 15 N 0.981532 7.263473 3.665547 3.670213 2.396342 16 O 6.780229 2.344837 3.619702 2.816781 4.790541 17 O 7.021790 0.934350 2.788801 3.628559 4.183619 11 12 13 14 15 11 C 0.000000 12 C 2.447130 0.000000 13 C 1.412099 2.846155 0.000000 14 C 3.755192 1.432591 4.278289 0.000000 15 N 2.401557 4.195209 1.349437 5.626947 0.000000 16 O 4.210591 2.340261 5.043138 1.240206 6.368075 17 O 4.786437 2.340225 5.025658 1.291608 6.346625 16 17 16 O 0.000000 17 O 2.188378 0.000000 Framework group C1[X(C7H7NO2)] Deg. of freedom 45 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.512007 -2.111076 -0.048319 2 1 0 -0.446664 2.165785 -0.047016 3 1 0 1.894650 -2.153163 -0.038254 4 1 0 1.963624 2.127606 -0.012652 5 1 0 3.967540 -0.889469 -0.052524 6 1 0 3.993347 0.782944 0.200358 7 1 0 -3.715396 -1.010886 0.078943 8 6 0 0.001749 -1.185871 -0.038906 9 6 0 0.040140 1.226543 -0.032902 10 6 0 1.397024 -1.218477 -0.031423 11 6 0 1.434971 1.210228 -0.015064 12 6 0 -0.710710 0.033631 -0.025794 13 6 0 2.134896 -0.016113 -0.000376 14 6 0 -2.142544 0.068971 0.004580 15 7 0 3.483120 -0.042070 0.050599 16 8 0 -2.774909 1.135846 0.006251 17 8 0 -2.782602 -1.052187 0.044321 --------------------------------------------------------------------- Rotational constants (GHZ): 3.8933390 0.7964466 0.6614962 164 basis functions, 308 primitive gaussians, 164 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 490.0200738145 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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) (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) = -476.162312062 A.U. after 13 cycles Convg = 0.8438D-08 -V/T = 2.0083 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.054301334 RMS 0.011811704 Step number 2 out of a maximum of 86 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.62D-01 RLast= 3.00D-01 DXMaxT set to 4.24D-01 Eigenvalues --- 0.01862 0.01906 0.01920 0.01956 0.01958 Eigenvalues --- 0.01981 0.01988 0.01993 0.02150 0.02252 Eigenvalues --- 0.02733 0.02835 0.02836 0.03959 0.15697 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16005 0.21999 0.22947 0.23999 0.24680 Eigenvalues --- 0.24999 0.24999 0.26814 0.39990 0.40094 Eigenvalues --- 0.43089 0.43568 0.43749 0.43758 0.43781 Eigenvalues --- 0.44308 0.44389 0.44759 0.46034 0.60964 Eigenvalues --- 0.62330 0.63380 0.74453 0.86339 0.99392 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 DIIS coeff's: 1.57156 -0.57156 Cosine: 1.000 > 0.970 Length: 1.000 GDIIS step was calculated using 2 of the last 2 vectors. Iteration 1 RMS(Cart)= 0.05108374 RMS(Int)= 0.00331189 Iteration 2 RMS(Cart)= 0.00517857 RMS(Int)= 0.00014714 Iteration 3 RMS(Cart)= 0.00004311 RMS(Int)= 0.00014207 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00014207 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 1.99993 0.02012 0.03766 0.00920 0.04686 2.04680 R2 1.99932 0.02005 0.03708 0.00994 0.04702 2.04634 R3 2.00107 0.02090 0.03808 0.01133 0.04941 2.05048 R4 2.00085 0.02087 0.03786 0.01159 0.04946 2.05030 R5 1.85481 0.02503 0.04911 -0.00681 0.04229 1.89710 R6 1.85483 0.02501 0.04916 -0.00695 0.04221 1.89704 R7 1.76566 0.03714 0.05783 -0.00124 0.05658 1.82225 R8 2.63745 -0.00771 -0.01250 -0.00641 -0.01890 2.61855 R9 2.66910 -0.00457 -0.00631 -0.00637 -0.01269 2.65641 R10 2.63625 -0.00849 -0.01419 -0.00656 -0.02077 2.61548 R11 2.66369 -0.00562 -0.00989 -0.00431 -0.01421 2.64948 R12 2.66652 0.00065 0.00407 -0.00415 -0.00006 2.66646 R13 2.66848 0.00048 0.00436 -0.00531 -0.00094 2.66754 R14 2.70721 0.02641 0.04021 0.02394 0.06415 2.77136 R15 2.55007 0.02301 0.03876 0.00148 0.04024 2.59031 R16 2.34365 -0.01117 0.01847 -0.04185 -0.02338 2.32027 R17 2.44079 0.05430 0.06806 0.00702 0.07509 2.51587 A1 2.05435 0.00401 0.00554 0.02133 0.02693 2.08129 A2 2.10601 -0.00279 -0.00445 -0.01519 -0.01957 2.08644 A3 2.12280 -0.00123 -0.00110 -0.00612 -0.00734 2.11546 A4 2.06077 0.00526 0.00782 0.02717 0.03496 2.09573 A5 2.10166 -0.00413 -0.00621 -0.02255 -0.02876 2.07290 A6 2.12074 -0.00112 -0.00161 -0.00450 -0.00635 2.11439 A7 2.08333 0.00116 0.00103 0.00828 0.00933 2.09266 A8 2.10195 -0.00182 -0.00211 -0.01141 -0.01351 2.08844 A9 2.09784 0.00067 0.00109 0.00330 0.00423 2.10207 A10 2.08187 0.00069 -0.00064 0.00904 0.00847 2.09034 A11 2.10012 -0.00187 -0.00244 -0.01064 -0.01301 2.08710 A12 2.10119 0.00117 0.00308 0.00160 0.00454 2.10573 A13 2.05100 0.00311 0.00493 0.00764 0.01241 2.06341 A14 2.12428 0.00352 0.00406 0.01333 0.01746 2.14174 A15 2.10788 -0.00663 -0.00898 -0.02094 -0.02985 2.07803 A16 2.07212 -0.00258 -0.00634 -0.00047 -0.00694 2.06518 A17 2.10237 0.00226 0.00483 0.00264 0.00751 2.10988 A18 2.10867 0.00031 0.00151 -0.00211 -0.00056 2.10812 A19 2.13042 0.00703 -0.00831 0.06305 0.05467 2.18509 A20 2.06522 -0.02117 -0.04365 -0.03428 -0.07800 1.98723 A21 2.08748 0.01414 0.05197 -0.02856 0.02334 2.11082 A22 2.07734 -0.00322 -0.00586 -0.01389 -0.01975 2.05758 A23 2.10103 0.00186 0.00327 0.00840 0.01167 2.11270 A24 2.10477 0.00136 0.00260 0.00552 0.00811 2.11288 A25 2.04597 -0.03036 -0.04241 -0.16957 -0.21197 1.83400 D1 0.00319 -0.00001 -0.00000 -0.00191 -0.00188 0.00131 D2 -3.12648 -0.00031 -0.00047 -0.01805 -0.01870 3.13800 D3 3.13781 0.00004 0.00007 0.00212 0.00220 3.14000 D4 0.00813 -0.00025 -0.00040 -0.01402 -0.01463 -0.00649 D5 -3.12623 -0.00030 -0.00050 -0.01738 -0.01797 3.13898 D6 0.02402 -0.00037 -0.00064 -0.02152 -0.02220 0.00182 D7 0.02254 -0.00039 -0.00061 -0.02168 -0.02225 0.00029 D8 -3.11039 -0.00046 -0.00075 -0.02581 -0.02648 -3.13686 D9 0.00374 -0.00013 -0.00023 -0.00479 -0.00462 -0.00088 D10 -3.13785 -0.00008 -0.00015 -0.00242 -0.00207 -3.13992 D11 -3.13240 -0.00062 -0.00110 -0.02845 -0.02949 3.12130 D12 0.00920 -0.00057 -0.00102 -0.02608 -0.02694 -0.01774 D13 3.11599 0.00026 0.00037 0.01736 0.01827 3.13426 D14 -0.03418 0.00038 0.00058 0.02163 0.02258 -0.01160 D15 -0.03119 0.00079 0.00131 0.04172 0.04302 0.01183 D16 3.10183 0.00091 0.00152 0.04599 0.04733 -3.13403 D17 3.12311 0.00029 0.00049 0.01395 0.01440 3.13752 D18 -0.02545 0.00052 0.00093 0.02340 0.02442 -0.00104 D19 -0.03053 0.00061 0.00099 0.03041 0.03135 0.00082 D20 3.10409 0.00084 0.00143 0.03985 0.04136 -3.13773 D21 -3.11952 -0.00016 -0.00020 -0.00843 -0.00836 -3.12788 D22 0.02907 -0.00040 -0.00066 -0.01793 -0.01839 0.01068 D23 0.02207 -0.00021 -0.00028 -0.01083 -0.01090 0.01117 D24 -3.11252 -0.00045 -0.00074 -0.02033 -0.02093 -3.13346 D25 -3.13209 0.00024 0.00060 0.00472 0.00532 -3.12677 D26 0.02134 -0.00047 -0.00101 -0.01569 -0.01684 0.00450 D27 0.01845 0.00012 0.00039 0.00031 0.00084 0.01930 D28 -3.11130 -0.00060 -0.00122 -0.02010 -0.02132 -3.13262 D29 0.14122 -0.00140 -0.00248 -0.04673 -0.04930 0.09193 D30 -2.98925 -0.00151 -0.00272 -0.04997 -0.05277 -3.04202 D31 -3.00748 -0.00118 -0.00206 -0.03708 -0.03906 -3.04655 D32 0.14522 -0.00129 -0.00230 -0.04032 -0.04254 0.10269 D33 3.12324 0.00058 0.00095 0.01678 0.01758 3.14082 D34 -0.00682 -0.00007 -0.00018 -0.00376 -0.00379 -0.01061 Item Value Threshold Converged? Maximum Force 0.054301 0.000450 NO RMS Force 0.011812 0.000300 NO Maximum Displacement 0.192835 0.001800 NO RMS Displacement 0.052824 0.001200 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 4.286161 0.000000 3 H 2.455796 4.955076 0.000000 4 H 4.951267 2.465424 4.311469 0.000000 5 H 4.714000 5.443116 2.453125 3.657996 0.000000 6 H 5.436605 4.720430 3.660647 2.450543 1.720009 7 H 3.387312 4.438464 5.756247 6.440127 7.711398 8 C 1.083118 3.388827 2.143943 3.868168 4.013919 9 C 3.393660 1.082875 3.872257 2.140999 4.498366 10 C 2.135388 3.870029 1.085069 3.409404 2.637981 11 C 3.866373 2.142533 3.410125 1.084972 3.332313 12 C 2.156546 2.144695 3.411864 3.405571 4.796584 13 C 3.404117 3.410578 2.164171 2.163780 2.075137 14 C 2.747864 2.656529 4.662728 4.613150 6.250845 15 N 4.552177 4.558489 2.661884 2.659154 1.003903 16 O 3.973948 2.547585 5.772270 4.900114 7.126025 17 O 2.442032 3.967131 4.792228 5.731116 6.769280 6 7 8 9 10 6 H 0.000000 7 H 7.921964 0.000000 8 C 4.497046 3.719444 0.000000 9 C 4.011591 4.302811 2.409550 0.000000 10 C 3.332559 5.103493 1.385675 2.787197 0.000000 11 C 2.636959 5.543253 2.783263 1.384052 2.423593 12 C 4.793953 3.145766 1.405714 1.402042 2.431999 13 C 2.075213 5.900541 2.427401 2.429029 1.411030 14 C 6.235127 1.835854 2.520907 2.472658 3.788986 15 N 1.003869 7.256399 3.681793 3.681581 2.419854 16 O 6.860914 2.216913 3.658790 2.864000 4.824511 17 O 7.051946 0.964293 2.764972 3.630942 4.150543 11 12 13 14 15 11 C 0.000000 12 C 2.426650 0.000000 13 C 1.411599 2.828942 0.000000 14 C 3.754159 1.466539 4.295006 0.000000 15 N 2.419141 4.199669 1.370731 5.665643 0.000000 16 O 4.247174 2.394587 5.084780 1.227833 6.430611 17 O 4.772406 2.345793 5.006002 1.331341 6.348360 16 17 16 O 0.000000 17 O 2.227330 0.000000 Framework group C1[X(C7H7NO2)] Deg. of freedom 45 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.538821 -2.121547 -0.005132 2 1 0 -0.492576 2.164358 0.002391 3 1 0 1.916572 -2.165628 0.000521 4 1 0 1.972698 2.145440 -0.017056 5 1 0 4.011204 -0.891265 -0.079084 6 1 0 4.031864 0.820808 0.084655 7 1 0 -3.699692 -0.903921 0.008016 8 6 0 0.008939 -1.187150 -0.002488 9 6 0 0.041156 1.222165 0.007054 10 6 0 1.394338 -1.214499 0.001394 11 6 0 1.425105 1.208894 -0.003375 12 6 0 -0.695544 0.029290 0.000433 13 6 0 2.133092 -0.012315 0.000518 14 6 0 -2.160530 0.096733 0.002320 15 7 0 3.503725 -0.028674 -0.000206 16 8 0 -2.821358 1.131493 -0.009993 17 8 0 -2.754475 -1.094771 0.006491 --------------------------------------------------------------------- Rotational constants (GHZ): 3.8645144 0.7909579 0.6566043 164 basis functions, 308 primitive gaussians, 164 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 487.7804145964 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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) (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) = -476.176858127 A.U. after 13 cycles Convg = 0.7741D-08 -V/T = 2.0091 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.025047046 RMS 0.003411413 Step number 3 out of a maximum of 86 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.12D+00 RLast= 3.36D-01 DXMaxT set to 6.00D-01 Eigenvalues --- 0.01863 0.01909 0.01922 0.01954 0.01960 Eigenvalues --- 0.01981 0.01988 0.01992 0.02150 0.02254 Eigenvalues --- 0.02719 0.02807 0.02836 0.03959 0.15800 Eigenvalues --- 0.15998 0.16000 0.16000 0.16000 0.16003 Eigenvalues --- 0.16489 0.21993 0.22929 0.23916 0.24758 Eigenvalues --- 0.25000 0.25132 0.26923 0.39958 0.40095 Eigenvalues --- 0.41862 0.43235 0.43745 0.43757 0.43765 Eigenvalues --- 0.43842 0.44370 0.44394 0.45689 0.58974 Eigenvalues --- 0.60964 0.62936 0.70952 0.84611 1.00557 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 DIIS coeff's: 0.96668 0.16855 -0.13523 Cosine: 0.996 > 0.840 Length: 0.823 GDIIS step was calculated using 3 of the last 3 vectors. Iteration 1 RMS(Cart)= 0.01149600 RMS(Int)= 0.00009964 Iteration 2 RMS(Cart)= 0.00010683 RMS(Int)= 0.00002602 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002602 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.04680 0.00129 0.00735 -0.00240 0.00495 2.05175 R2 2.04634 0.00173 0.00721 -0.00124 0.00597 2.05230 R3 2.05048 0.00169 0.00736 -0.00133 0.00603 2.05652 R4 2.05030 0.00184 0.00731 -0.00093 0.00638 2.05668 R5 1.89710 0.00252 0.01021 -0.00396 0.00625 1.90335 R6 1.89704 0.00255 0.01022 -0.00394 0.00629 1.90332 R7 1.82225 0.01051 0.01180 0.00531 0.01711 1.83936 R8 2.61855 0.00048 -0.00233 0.00227 -0.00006 2.61849 R9 2.65641 -0.00045 -0.00107 -0.00067 -0.00173 2.65468 R10 2.61548 0.00061 -0.00267 0.00298 0.00032 2.61580 R11 2.64948 0.00183 -0.00187 0.00541 0.00355 2.65302 R12 2.66646 0.00047 0.00097 -0.00028 0.00068 2.66714 R13 2.66754 -0.00003 0.00106 -0.00147 -0.00041 2.66713 R14 2.77136 0.00472 0.00738 0.00607 0.01345 2.78480 R15 2.59031 0.00062 0.00783 -0.00441 0.00342 2.59373 R16 2.32027 -0.00841 0.00515 -0.01590 -0.01075 2.30952 R17 2.51587 0.02505 0.01360 0.01852 0.03212 2.54799 A1 2.08129 0.00093 0.00041 0.00554 0.00595 2.08724 A2 2.08644 0.00016 -0.00040 -0.00037 -0.00078 2.08566 A3 2.11546 -0.00110 -0.00001 -0.00517 -0.00518 2.11028 A4 2.09573 0.00086 0.00068 0.00566 0.00630 2.10203 A5 2.07290 -0.00064 -0.00051 -0.00492 -0.00548 2.06742 A6 2.11439 -0.00021 -0.00017 -0.00044 -0.00066 2.11373 A7 2.09266 0.00010 -0.00007 0.00173 0.00166 2.09432 A8 2.08844 -0.00056 -0.00005 -0.00357 -0.00363 2.08482 A9 2.10207 0.00046 0.00012 0.00187 0.00197 2.10405 A10 2.09034 0.00099 -0.00043 0.00627 0.00584 2.09618 A11 2.08710 -0.00011 -0.00014 -0.00213 -0.00227 2.08484 A12 2.10573 -0.00087 0.00058 -0.00414 -0.00357 2.10216 A13 2.06341 0.00094 0.00075 0.00382 0.00457 2.06799 A14 2.14174 0.00042 0.00038 0.00208 0.00245 2.14419 A15 2.07803 -0.00136 -0.00113 -0.00588 -0.00702 2.07101 A16 2.06518 0.00079 -0.00127 0.00426 0.00298 2.06816 A17 2.10988 -0.00047 0.00089 -0.00250 -0.00160 2.10828 A18 2.10812 -0.00032 0.00038 -0.00176 -0.00138 2.10674 A19 2.18509 -0.00193 -0.00379 0.00215 -0.00173 2.18336 A20 1.98723 0.00034 -0.00773 0.00725 -0.00056 1.98666 A21 2.11082 0.00160 0.01152 -0.00918 0.00225 2.11308 A22 2.05758 -0.00040 -0.00073 -0.00224 -0.00297 2.05461 A23 2.11270 0.00028 0.00038 0.00165 0.00203 2.11473 A24 2.11288 0.00012 0.00034 0.00059 0.00093 2.11381 A25 1.83400 0.00227 -0.00297 0.00634 0.00337 1.83737 D1 0.00131 -0.00005 0.00006 -0.00250 -0.00246 -0.00115 D2 3.13800 0.00011 0.00051 0.00444 0.00494 -3.14025 D3 3.14000 -0.00010 -0.00006 -0.00467 -0.00474 3.13526 D4 -0.00649 0.00006 0.00039 0.00227 0.00266 -0.00384 D5 3.13898 0.00003 0.00048 0.00067 0.00115 3.14013 D6 0.00182 -0.00006 0.00059 -0.00441 -0.00385 -0.00203 D7 0.00029 0.00008 0.00060 0.00284 0.00342 0.00371 D8 -3.13686 -0.00001 0.00071 -0.00224 -0.00158 -3.13844 D9 -0.00088 -0.00004 0.00010 -0.00304 -0.00299 -0.00387 D10 -3.13992 -0.00004 0.00003 -0.00311 -0.00313 3.14013 D11 3.12130 0.00034 0.00072 0.01518 0.01591 3.13721 D12 -0.01774 0.00034 0.00066 0.01512 0.01577 -0.00197 D13 3.13426 0.00012 -0.00052 0.00659 0.00602 3.14029 D14 -0.01160 0.00021 -0.00062 0.01150 0.01083 -0.00077 D15 0.01183 -0.00028 -0.00112 -0.01151 -0.01264 -0.00080 D16 -3.13403 -0.00018 -0.00122 -0.00660 -0.00783 3.14132 D17 3.13752 0.00015 -0.00036 0.00794 0.00757 -3.13810 D18 -0.00104 0.00008 -0.00059 0.00517 0.00456 0.00352 D19 0.00082 -0.00001 -0.00081 0.00100 0.00019 0.00101 D20 -3.13773 -0.00008 -0.00104 -0.00177 -0.00281 -3.14055 D21 -3.12788 -0.00018 0.00023 -0.00966 -0.00945 -3.13733 D22 0.01068 -0.00011 0.00046 -0.00689 -0.00645 0.00423 D23 0.01117 -0.00018 0.00030 -0.00958 -0.00930 0.00187 D24 -3.13346 -0.00011 0.00052 -0.00682 -0.00630 -3.13976 D25 -3.12677 -0.00040 -0.00003 -0.01429 -0.01436 -3.14113 D26 0.00450 0.00029 0.00032 0.00927 0.00961 0.01411 D27 0.01930 -0.00050 0.00006 -0.01944 -0.01939 -0.00009 D28 -3.13262 0.00019 0.00042 0.00413 0.00458 -3.12804 D29 0.09193 -0.00078 0.00106 -0.02804 -0.02699 0.06494 D30 -3.04202 -0.00075 0.00112 -0.02718 -0.02607 -3.06809 D31 -3.04655 -0.00085 0.00081 -0.03089 -0.03007 -3.07662 D32 0.10269 -0.00082 0.00087 -0.03002 -0.02915 0.07354 D33 3.14082 -0.00016 -0.00036 -0.00697 -0.00728 3.13354 D34 -0.01061 0.00048 0.00008 0.01555 0.01559 0.00498 Item Value Threshold Converged? Maximum Force 0.025047 0.000450 NO RMS Force 0.003411 0.000300 NO Maximum Displacement 0.045464 0.001800 NO RMS Displacement 0.011487 0.001200 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 4.289358 0.000000 3 H 2.465827 4.960738 0.000000 4 H 4.963626 2.480270 4.314723 0.000000 5 H 4.721642 5.453528 2.448922 3.661367 0.000000 6 H 5.447743 4.729551 3.662605 2.445830 1.724146 7 H 3.406187 4.454215 5.785078 6.472765 7.739960 8 C 1.085738 3.392560 2.147572 3.877888 4.017354 9 C 3.399235 1.086032 3.874825 2.147498 4.501809 10 C 2.141165 3.872491 1.088262 3.413452 2.640592 11 C 3.875282 2.149112 3.413363 1.088349 3.337401 12 C 2.157401 2.145548 3.412112 3.412653 4.796946 13 C 3.410170 3.414114 2.164891 2.164969 2.080668 14 C 2.754494 2.649834 4.673173 4.622469 6.259104 15 N 4.558846 4.565119 2.659271 2.657604 1.007209 16 O 3.974718 2.533057 5.774306 4.901225 7.125768 17 O 2.451293 3.977994 4.811944 5.757045 6.789218 6 7 8 9 10 6 H 0.000000 7 H 7.951918 0.000000 8 C 4.503807 3.744131 0.000000 9 C 4.013423 4.328707 2.413663 0.000000 10 C 3.337661 5.128011 1.385644 2.786569 0.000000 11 C 2.638266 5.570933 2.789545 1.384221 2.425870 12 C 4.795544 3.173441 1.404796 1.403919 2.427615 13 C 2.080134 5.925279 2.429056 2.426510 1.411390 14 C 6.242324 1.859269 2.528084 2.475313 3.793762 15 N 1.007195 7.282688 3.683946 3.681037 2.420639 16 O 6.858257 2.238094 3.658827 2.859114 4.820864 17 O 7.074389 0.973346 2.781010 3.650042 4.166515 11 12 13 14 15 11 C 0.000000 12 C 2.427983 0.000000 13 C 1.411383 2.824757 0.000000 14 C 3.758630 1.473655 4.297730 0.000000 15 N 2.419572 4.197297 1.372541 5.670176 0.000000 16 O 4.242643 2.395071 5.078433 1.222146 6.426023 17 O 4.793262 2.365398 5.022972 1.348341 6.366620 16 17 16 O 0.000000 17 O 2.238875 0.000000 Framework group C1[X(C7H7NO2)] Deg. of freedom 45 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.544836 -2.124757 -0.006247 2 1 0 -0.496014 2.164320 -0.001295 3 1 0 1.920597 -2.167988 0.002614 4 1 0 1.984190 2.146262 -0.003256 5 1 0 4.014951 -0.899931 -0.051499 6 1 0 4.037892 0.819890 0.068369 7 1 0 -3.724715 -0.904104 0.015711 8 6 0 0.008381 -1.190531 -0.005978 9 6 0 0.045363 1.222845 -0.001710 10 6 0 1.393788 -1.215744 -0.001605 11 6 0 1.429523 1.209863 -0.000775 12 6 0 -0.691212 0.027671 -0.003827 13 6 0 2.133240 -0.013567 0.000461 14 6 0 -2.162868 0.104415 -0.004389 15 7 0 3.505644 -0.032726 0.003560 16 8 0 -2.812538 1.139581 -0.003054 17 8 0 -2.771070 -1.098871 0.010257 --------------------------------------------------------------------- Rotational constants (GHZ): 3.8446711 0.7892449 0.6548392 164 basis functions, 308 primitive gaussians, 164 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 486.9375480004 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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) (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) = -476.177780110 A.U. after 13 cycles Convg = 0.2887D-08 -V/T = 2.0093 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.010738709 RMS 0.001348376 Step number 4 out of a maximum of 86 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.09D+00 RLast= 8.76D-02 DXMaxT set to 6.00D-01 Eigenvalues --- 0.01862 0.01911 0.01930 0.01954 0.01964 Eigenvalues --- 0.01978 0.01987 0.01994 0.02144 0.02254 Eigenvalues --- 0.02521 0.02836 0.02952 0.03959 0.15759 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16006 Eigenvalues --- 0.16519 0.22003 0.22842 0.23384 0.24603 Eigenvalues --- 0.25004 0.25238 0.27012 0.39987 0.40141 Eigenvalues --- 0.43090 0.43446 0.43751 0.43754 0.43779 Eigenvalues --- 0.44151 0.44375 0.45144 0.45631 0.55276 Eigenvalues --- 0.60964 0.62862 0.67067 0.81963 1.00352 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 DIIS coeff's: 1.25830 -0.22812 -0.01492 -0.01526 Cosine: 0.998 > 0.710 Length: 0.878 GDIIS step was calculated using 4 of the last 4 vectors. Iteration 1 RMS(Cart)= 0.01295298 RMS(Int)= 0.00016771 Iteration 2 RMS(Cart)= 0.00022188 RMS(Int)= 0.00004527 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00004527 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05175 -0.00059 0.00370 -0.00341 0.00029 2.05204 R2 2.05230 -0.00050 0.00395 -0.00320 0.00075 2.05305 R3 2.05652 -0.00044 0.00407 -0.00309 0.00098 2.05750 R4 2.05668 -0.00050 0.00415 -0.00327 0.00088 2.05756 R5 1.90335 -0.00053 0.00420 -0.00306 0.00114 1.90449 R6 1.90332 -0.00051 0.00421 -0.00302 0.00119 1.90452 R7 1.83936 0.00127 0.00767 -0.00091 0.00676 1.84612 R8 2.61849 0.00046 -0.00092 0.00166 0.00074 2.61923 R9 2.65468 -0.00011 -0.00100 0.00002 -0.00097 2.65371 R10 2.61580 0.00023 -0.00092 0.00108 0.00016 2.61595 R11 2.65302 0.00016 0.00022 0.00050 0.00072 2.65374 R12 2.66714 -0.00018 0.00028 -0.00074 -0.00046 2.66668 R13 2.66713 0.00028 -0.00002 0.00063 0.00061 2.66774 R14 2.78480 -0.00004 0.00648 -0.00256 0.00392 2.78873 R15 2.59373 -0.00109 0.00313 -0.00348 -0.00035 2.59338 R16 2.30952 -0.00308 -0.00299 -0.00373 -0.00672 2.30280 R17 2.54799 0.01074 0.01238 0.01014 0.02252 2.57052 A1 2.08724 0.00017 0.00250 0.00020 0.00270 2.08993 A2 2.08566 0.00007 -0.00091 0.00061 -0.00030 2.08535 A3 2.11028 -0.00024 -0.00159 -0.00079 -0.00239 2.10789 A4 2.10203 0.00025 0.00289 0.00053 0.00342 2.10545 A5 2.06742 0.00001 -0.00245 0.00060 -0.00186 2.06556 A6 2.11373 -0.00025 -0.00040 -0.00113 -0.00155 2.11218 A7 2.09432 0.00015 0.00074 0.00088 0.00161 2.09593 A8 2.08482 -0.00006 -0.00140 -0.00013 -0.00153 2.08329 A9 2.10405 -0.00009 0.00067 -0.00074 -0.00009 2.10396 A10 2.09618 0.00013 0.00175 0.00036 0.00211 2.09830 A11 2.08484 0.00001 -0.00104 0.00021 -0.00083 2.08401 A12 2.10216 -0.00015 -0.00070 -0.00057 -0.00128 2.10088 A13 2.06799 0.00044 0.00169 0.00167 0.00335 2.07134 A14 2.14419 -0.00009 0.00127 -0.00087 0.00040 2.14459 A15 2.07101 -0.00035 -0.00295 -0.00080 -0.00376 2.06725 A16 2.06816 0.00030 0.00039 0.00157 0.00195 2.07011 A17 2.10828 -0.00028 -0.00006 -0.00152 -0.00158 2.10670 A18 2.10674 -0.00001 -0.00033 -0.00005 -0.00038 2.10637 A19 2.18336 0.00013 0.00098 0.00179 0.00255 2.18591 A20 1.98666 -0.00167 -0.00366 -0.00583 -0.00972 1.97695 A21 2.11308 0.00155 0.00267 0.00454 0.00699 2.12007 A22 2.05461 -0.00006 -0.00152 0.00019 -0.00133 2.05328 A23 2.11473 0.00004 0.00096 -0.00011 0.00086 2.11559 A24 2.11381 0.00002 0.00055 -0.00009 0.00046 2.11427 A25 1.83737 0.00006 -0.00666 0.00252 -0.00413 1.83324 D1 -0.00115 -0.00000 -0.00069 -0.00003 -0.00073 -0.00188 D2 -3.14025 -0.00004 0.00070 -0.00272 -0.00203 3.14091 D3 3.13526 0.00003 -0.00116 0.00225 0.00109 3.13636 D4 -0.00384 -0.00001 0.00023 -0.00044 -0.00021 -0.00405 D5 3.14013 0.00001 -0.00026 0.00069 0.00043 3.14056 D6 -0.00203 0.00001 -0.00168 0.00127 -0.00043 -0.00245 D7 0.00371 -0.00002 0.00020 -0.00158 -0.00139 0.00232 D8 -3.13844 -0.00002 -0.00123 -0.00101 -0.00225 -3.14069 D9 -0.00387 0.00006 -0.00092 0.00388 0.00296 -0.00091 D10 3.14013 0.00004 -0.00087 0.00284 0.00196 -3.14109 D11 3.13721 -0.00001 0.00319 -0.00196 0.00123 3.13844 D12 -0.00197 -0.00003 0.00323 -0.00300 0.00023 -0.00174 D13 3.14029 -0.00003 0.00212 -0.00242 -0.00030 3.13998 D14 -0.00077 -0.00003 0.00349 -0.00297 0.00052 -0.00025 D15 -0.00080 0.00004 -0.00193 0.00331 0.00138 0.00058 D16 3.14132 0.00004 -0.00055 0.00276 0.00220 -3.13966 D17 -3.13810 -0.00002 0.00240 -0.00188 0.00052 -3.13758 D18 0.00352 -0.00001 0.00194 -0.00122 0.00072 0.00424 D19 0.00101 0.00002 0.00102 0.00080 0.00182 0.00283 D20 -3.14055 0.00003 0.00056 0.00145 0.00202 -3.13853 D21 -3.13733 -0.00002 -0.00270 -0.00012 -0.00282 -3.14015 D22 0.00423 -0.00003 -0.00224 -0.00078 -0.00302 0.00121 D23 0.00187 -0.00000 -0.00274 0.00091 -0.00183 0.00004 D24 -3.13976 -0.00001 -0.00228 0.00025 -0.00202 3.14141 D25 -3.14113 0.00040 -0.00353 0.01885 0.01530 -3.12583 D26 0.01411 -0.00051 0.00195 -0.02424 -0.02228 -0.00817 D27 -0.00009 0.00040 -0.00497 0.01942 0.01444 0.01435 D28 -3.12804 -0.00051 0.00051 -0.02366 -0.02314 3.13201 D29 0.06494 -0.00060 -0.00853 -0.02310 -0.03162 0.03331 D30 -3.06809 -0.00056 -0.00840 -0.02107 -0.02947 -3.09756 D31 -3.07662 -0.00059 -0.00900 -0.02243 -0.03143 -3.10804 D32 0.07354 -0.00055 -0.00887 -0.02040 -0.02927 0.04427 D33 3.13354 0.00048 -0.00133 0.02151 0.02021 -3.12944 D34 0.00498 -0.00039 0.00391 -0.01963 -0.01574 -0.01077 Item Value Threshold Converged? Maximum Force 0.010739 0.000450 NO RMS Force 0.001348 0.000300 NO Maximum Displacement 0.068885 0.001800 NO RMS Displacement 0.013014 0.001200 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 4.289084 0.000000 3 H 2.470621 4.962703 0.000000 4 H 4.966650 2.485972 4.314712 0.000000 5 H 4.722083 5.456609 2.443820 3.662054 0.000000 6 H 5.449988 4.732492 3.660845 2.443472 1.724508 7 H 3.398878 4.462109 5.784352 6.482437 7.738841 8 C 1.085891 3.393708 2.149335 3.880760 4.016424 9 C 3.400953 1.086429 3.876440 2.149240 4.502428 10 C 2.143292 3.873932 1.088780 3.414603 2.638930 11 C 3.877840 2.151574 3.414384 1.088814 3.338721 12 C 2.156877 2.145050 3.411892 3.413587 4.794336 13 C 3.411399 3.415512 2.164154 2.165126 2.081487 14 C 2.755507 2.645199 4.676393 4.623574 6.258828 15 N 4.559473 4.567211 2.655865 2.656763 1.007813 16 O 3.972222 2.528781 5.774499 4.902361 7.123837 17 O 2.440432 3.983767 4.807671 5.763122 6.784273 6 7 8 9 10 6 H 0.000000 7 H 7.955940 0.000000 8 C 4.504757 3.742916 0.000000 9 C 4.013252 4.337074 2.415953 0.000000 10 C 3.337793 5.127392 1.386036 2.787668 0.000000 11 C 2.637863 5.577618 2.791951 1.384304 2.427345 12 C 4.793745 3.179873 1.404281 1.404301 2.425862 13 C 2.080751 5.926807 2.429123 2.425974 1.411145 14 C 6.242094 1.869283 2.529748 2.474679 3.794799 15 N 1.007827 7.283409 3.683204 3.680431 2.419181 16 O 6.856952 2.251968 3.657775 2.857913 4.819440 17 O 7.074443 0.976926 2.776324 3.655844 4.162295 11 12 13 14 15 11 C 0.000000 12 C 2.427324 0.000000 13 C 1.411705 2.821773 0.000000 14 C 3.758386 1.475732 4.296737 0.000000 15 N 2.419436 4.194131 1.372358 5.669003 0.000000 16 O 4.241485 2.395454 5.075849 1.218591 6.423448 17 O 4.796698 2.369436 5.020892 1.360259 6.363494 16 17 16 O 0.000000 17 O 2.250783 0.000000 Framework group C1[X(C7H7NO2)] Deg. of freedom 45 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.549887 -2.122881 -0.005420 2 1 0 0.497661 2.165885 -0.003802 3 1 0 -1.920324 -2.167909 -0.005879 4 1 0 -1.988220 2.146256 0.004564 5 1 0 -4.012367 -0.905391 0.034848 6 1 0 -4.038660 0.817700 -0.029931 7 1 0 3.726436 -0.913915 0.012199 8 6 0 -0.006236 -1.190206 -0.003268 9 6 0 -0.046257 1.225416 -0.003745 10 6 0 -1.392034 -1.215890 -0.002535 11 6 0 -1.430481 1.211148 0.000430 12 6 0 0.689771 0.029455 -0.005312 13 6 0 -2.131659 -0.014111 0.001088 14 6 0 2.163251 0.110921 -0.007284 15 7 0 -3.503839 -0.035782 0.005436 16 8 0 2.810458 1.143343 0.006597 17 8 0 2.768834 -1.107053 0.003293 --------------------------------------------------------------------- Rotational constants (GHZ): 3.8280235 0.7900549 0.6549018 164 basis functions, 308 primitive gaussians, 164 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 486.6976370337 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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) (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) = -476.177977916 A.U. after 16 cycles Convg = 0.7147D-08 -V/T = 2.0093 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.002419876 RMS 0.000549690 Step number 5 out of a maximum of 86 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 8.28D-01 RLast= 8.23D-02 DXMaxT set to 6.00D-01 Eigenvalues --- 0.01834 0.01910 0.01922 0.01954 0.01964 Eigenvalues --- 0.01968 0.01987 0.02001 0.02043 0.02186 Eigenvalues --- 0.02255 0.02836 0.03953 0.04091 0.15773 Eigenvalues --- 0.15999 0.16000 0.16000 0.16004 0.16005 Eigenvalues --- 0.16401 0.22017 0.22875 0.23359 0.24356 Eigenvalues --- 0.25003 0.25251 0.27962 0.40009 0.40139 Eigenvalues --- 0.43140 0.43500 0.43746 0.43751 0.43774 Eigenvalues --- 0.44136 0.44379 0.45142 0.45924 0.51422 Eigenvalues --- 0.60964 0.62778 0.64520 0.80914 1.00072 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 DIIS coeff's: 0.75880 0.57326 -0.32208 -0.02902 0.01905 Cosine: 0.907 > 0.670 Length: 0.817 GDIIS step was calculated using 5 of the last 5 vectors. Iteration 1 RMS(Cart)= 0.00638065 RMS(Int)= 0.00005032 Iteration 2 RMS(Cart)= 0.00006662 RMS(Int)= 0.00001115 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001115 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05204 -0.00082 0.00079 -0.00189 -0.00111 2.05093 R2 2.05305 -0.00079 0.00103 -0.00196 -0.00093 2.05212 R3 2.05750 -0.00079 0.00099 -0.00186 -0.00087 2.05663 R4 2.05756 -0.00082 0.00114 -0.00209 -0.00096 2.05660 R5 1.90449 -0.00107 0.00058 -0.00130 -0.00072 1.90377 R6 1.90452 -0.00106 0.00058 -0.00127 -0.00069 1.90383 R7 1.84612 -0.00204 0.00269 -0.00252 0.00017 1.84629 R8 2.61923 0.00016 0.00003 0.00041 0.00044 2.61967 R9 2.65371 0.00014 -0.00026 0.00021 -0.00005 2.65366 R10 2.61595 0.00008 0.00033 -0.00023 0.00011 2.61606 R11 2.65374 0.00001 0.00119 -0.00106 0.00013 2.65387 R12 2.66668 -0.00003 0.00020 -0.00034 -0.00014 2.66654 R13 2.66774 0.00006 -0.00044 0.00078 0.00034 2.66808 R14 2.78873 -0.00098 0.00282 -0.00317 -0.00036 2.78837 R15 2.59338 -0.00096 0.00033 -0.00139 -0.00106 2.59232 R16 2.30280 -0.00031 -0.00280 0.00091 -0.00188 2.30092 R17 2.57052 0.00242 0.00372 0.00483 0.00854 2.57906 A1 2.08993 -0.00017 0.00141 -0.00133 0.00008 2.09002 A2 2.08535 0.00003 -0.00023 0.00035 0.00011 2.08547 A3 2.10789 0.00014 -0.00118 0.00099 -0.00019 2.10770 A4 2.10545 -0.00025 0.00136 -0.00141 -0.00006 2.10539 A5 2.06556 0.00015 -0.00145 0.00171 0.00025 2.06581 A6 2.11218 0.00010 0.00015 -0.00032 -0.00019 2.11198 A7 2.09593 -0.00005 0.00022 -0.00001 0.00021 2.09614 A8 2.08329 0.00008 -0.00090 0.00083 -0.00007 2.08323 A9 2.10396 -0.00003 0.00068 -0.00082 -0.00014 2.10382 A10 2.09830 -0.00010 0.00153 -0.00142 0.00011 2.09841 A11 2.08401 0.00004 -0.00060 0.00063 0.00003 2.08404 A12 2.10088 0.00006 -0.00094 0.00080 -0.00014 2.10074 A13 2.07134 -0.00021 0.00067 -0.00029 0.00038 2.07172 A14 2.14459 0.00002 0.00076 -0.00062 0.00014 2.14473 A15 2.06725 0.00019 -0.00142 0.00091 -0.00052 2.06674 A16 2.07011 -0.00007 0.00066 -0.00036 0.00029 2.07041 A17 2.10670 0.00006 -0.00024 -0.00001 -0.00025 2.10646 A18 2.10637 0.00001 -0.00042 0.00038 -0.00004 2.10632 A19 2.18591 0.00078 -0.00037 0.00305 0.00266 2.18857 A20 1.97695 0.00015 0.00283 -0.00567 -0.00287 1.97408 A21 2.12007 -0.00089 -0.00244 0.00291 0.00044 2.12051 A22 2.05328 0.00007 -0.00067 0.00055 -0.00012 2.05316 A23 2.11559 -0.00007 0.00048 -0.00053 -0.00006 2.11553 A24 2.11427 0.00000 0.00019 -0.00003 0.00016 2.11443 A25 1.83324 0.00034 0.00142 -0.00117 0.00024 1.83348 D1 -0.00188 0.00002 -0.00066 0.00110 0.00043 -0.00145 D2 3.14091 0.00001 0.00196 -0.00236 -0.00040 3.14050 D3 3.13636 0.00008 -0.00182 0.00509 0.00327 3.13963 D4 -0.00405 0.00007 0.00080 0.00163 0.00244 -0.00161 D5 3.14056 -0.00002 0.00011 -0.00069 -0.00057 3.14000 D6 -0.00245 0.00001 -0.00138 0.00168 0.00029 -0.00216 D7 0.00232 -0.00008 0.00127 -0.00466 -0.00340 -0.00108 D8 -3.14069 -0.00005 -0.00022 -0.00230 -0.00254 3.13995 D9 -0.00091 0.00000 -0.00174 0.00289 0.00112 0.00021 D10 -3.14109 0.00000 -0.00153 0.00230 0.00074 -3.14036 D11 3.13844 -0.00002 0.00473 -0.00527 -0.00054 3.13790 D12 -0.00174 -0.00002 0.00495 -0.00586 -0.00093 -0.00267 D13 3.13998 0.00003 0.00224 -0.00119 0.00102 3.14100 D14 -0.00025 0.00000 0.00368 -0.00344 0.00020 -0.00005 D15 0.00058 0.00005 -0.00414 0.00680 0.00265 0.00323 D16 -3.13966 0.00003 -0.00271 0.00454 0.00183 -3.13783 D17 -3.13758 -0.00004 0.00251 -0.00400 -0.00148 -3.13906 D18 0.00424 -0.00003 0.00155 -0.00255 -0.00100 0.00324 D19 0.00283 -0.00003 -0.00010 -0.00056 -0.00065 0.00218 D20 -3.13853 -0.00002 -0.00106 0.00089 -0.00017 -3.13870 D21 -3.14015 0.00001 -0.00253 0.00207 -0.00048 -3.14063 D22 0.00121 -0.00000 -0.00158 0.00062 -0.00096 0.00025 D23 0.00004 0.00001 -0.00275 0.00266 -0.00010 -0.00005 D24 3.14141 -0.00000 -0.00179 0.00121 -0.00058 3.14083 D25 -3.12583 -0.00085 -0.00842 -0.00931 -0.01773 3.13962 D26 -0.00817 0.00076 0.00843 0.00427 0.01270 0.00453 D27 0.01435 -0.00082 -0.00993 -0.00696 -0.01688 -0.00253 D28 3.13201 0.00079 0.00693 0.00663 0.01356 -3.13762 D29 0.03331 -0.00036 -0.00174 -0.01667 -0.01841 0.01491 D30 -3.09756 -0.00029 -0.00198 -0.01413 -0.01611 -3.11367 D31 -3.10804 -0.00034 -0.00273 -0.01519 -0.01792 -3.12596 D32 0.04427 -0.00028 -0.00297 -0.01265 -0.01562 0.02865 D33 -3.12944 -0.00079 -0.00715 -0.00696 -0.01412 3.13963 D34 -0.01077 0.00077 0.00894 0.00606 0.01502 0.00425 Item Value Threshold Converged? Maximum Force 0.002420 0.000450 NO RMS Force 0.000550 0.000300 NO Maximum Displacement 0.032725 0.001800 NO RMS Displacement 0.006390 0.001200 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 4.288455 0.000000 3 H 2.470611 4.962116 0.000000 4 H 4.965878 2.485570 4.314002 0.000000 5 H 4.720759 5.455599 2.442332 3.661531 0.000000 6 H 5.448972 4.731569 3.659885 2.442814 1.723808 7 H 3.395272 4.467000 5.781883 6.485203 7.737150 8 C 1.085306 3.393572 2.149294 3.880573 4.015463 9 C 3.400688 1.085937 3.876342 2.148938 4.501781 10 C 2.143069 3.873798 1.088322 3.414364 2.637671 11 C 3.877572 2.151177 3.414194 1.088308 3.338190 12 C 2.156442 2.144865 3.411614 3.413171 4.793227 13 C 3.410928 3.415169 2.163668 2.164892 2.080628 14 C 2.755402 2.644617 4.676219 4.622777 6.257580 15 N 4.558500 4.566422 2.654929 2.656390 1.007432 16 O 3.971307 2.531001 5.774557 4.903994 7.123936 17 O 2.436879 3.987156 4.805127 5.764554 6.782005 6 7 8 9 10 6 H 0.000000 7 H 7.956116 0.000000 8 C 4.504184 3.741439 0.000000 9 C 4.012632 4.340306 2.416262 0.000000 10 C 3.337058 5.126273 1.386271 2.788025 0.000000 11 C 2.637148 5.579971 2.792268 1.384359 2.427647 12 C 4.792896 3.181557 1.404255 1.404369 2.425911 13 C 2.080032 5.927139 2.429164 2.426080 1.411071 14 C 6.241003 1.873416 2.529653 2.474193 3.794793 15 N 1.007464 7.282930 3.682663 3.680007 2.418461 16 O 6.857638 2.256606 3.657772 2.859397 4.820037 17 O 7.073704 0.977016 2.774611 3.658098 4.160839 11 12 13 14 15 11 C 0.000000 12 C 2.427298 0.000000 13 C 1.411886 2.821549 0.000000 14 C 3.757967 1.475544 4.296312 0.000000 15 N 2.419080 4.193345 1.371798 5.668014 0.000000 16 O 4.243019 2.396049 5.076837 1.217594 6.424003 17 O 4.798022 2.370746 5.020506 1.364780 6.362270 16 17 16 O 0.000000 17 O 2.254220 0.000000 Framework group C1[X(C7H7NO2)] Deg. of freedom 45 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.550851 -2.121302 0.000924 2 1 0 -0.496220 2.166805 0.001082 3 1 0 1.919324 -2.167677 0.003680 4 1 0 1.989260 2.145755 -0.001887 5 1 0 4.011018 -0.906964 -0.016431 6 1 0 4.038462 0.816236 0.020210 7 1 0 -3.726105 -0.918958 0.000428 8 6 0 0.005542 -1.189467 0.000716 9 6 0 0.046894 1.226440 0.001988 10 6 0 1.391561 -1.215886 0.001500 11 6 0 1.431171 1.211438 0.000231 12 6 0 -0.689576 0.030673 0.000284 13 6 0 2.131612 -0.014451 -0.000081 14 6 0 -2.162796 0.113392 -0.002582 15 7 0 3.503222 -0.036979 -0.002721 16 8 0 -2.811310 1.143909 -0.001113 17 8 0 -2.767928 -1.109893 0.000950 --------------------------------------------------------------------- Rotational constants (GHZ): 3.8237610 0.7901830 0.6548581 164 basis functions, 308 primitive gaussians, 164 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 486.6340826672 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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) (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) = -476.178033635 A.U. after 16 cycles Convg = 0.7016D-08 -V/T = 2.0093 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.002204032 RMS 0.000384053 Step number 6 out of a maximum of 86 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 7.22D-01 RLast= 5.18D-02 DXMaxT set to 6.00D-01 Eigenvalues --- 0.01679 0.01871 0.01916 0.01942 0.01956 Eigenvalues --- 0.01974 0.01987 0.01997 0.02042 0.02166 Eigenvalues --- 0.02255 0.02837 0.03960 0.06585 0.15529 Eigenvalues --- 0.15996 0.16000 0.16000 0.16003 0.16005 Eigenvalues --- 0.16494 0.22033 0.22921 0.23736 0.24373 Eigenvalues --- 0.25013 0.25263 0.28966 0.40024 0.40207 Eigenvalues --- 0.42920 0.43155 0.43751 0.43758 0.43771 Eigenvalues --- 0.44037 0.44359 0.44461 0.46524 0.53249 Eigenvalues --- 0.60964 0.61759 0.63027 0.78505 1.00049 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 DIIS coeff's: 0.99777 0.13593 -0.13646 -0.00500 -0.00616 DIIS coeff's: 0.01392 Cosine: 0.969 > 0.620 Length: 1.049 GDIIS step was calculated using 6 of the last 6 vectors. Iteration 1 RMS(Cart)= 0.00330529 RMS(Int)= 0.00001555 Iteration 2 RMS(Cart)= 0.00001557 RMS(Int)= 0.00000339 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000339 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05093 -0.00046 -0.00125 0.00018 -0.00107 2.04986 R2 2.05212 -0.00044 -0.00118 0.00020 -0.00098 2.05114 R3 2.05663 -0.00049 -0.00119 0.00012 -0.00108 2.05555 R4 2.05660 -0.00048 -0.00120 0.00012 -0.00108 2.05552 R5 1.90377 -0.00071 -0.00139 0.00035 -0.00104 1.90273 R6 1.90383 -0.00072 -0.00138 0.00035 -0.00103 1.90280 R7 1.84629 -0.00220 -0.00099 -0.00142 -0.00241 1.84388 R8 2.61967 -0.00005 0.00055 -0.00054 0.00001 2.61968 R9 2.65366 0.00014 0.00013 0.00017 0.00030 2.65396 R10 2.61606 0.00000 0.00053 -0.00050 0.00003 2.61609 R11 2.65387 0.00002 0.00044 -0.00030 0.00014 2.65401 R12 2.66654 0.00007 -0.00016 0.00038 0.00022 2.66676 R13 2.66808 -0.00004 -0.00002 0.00006 0.00005 2.66812 R14 2.78837 -0.00099 -0.00099 -0.00092 -0.00191 2.78646 R15 2.59232 -0.00050 -0.00131 0.00039 -0.00092 2.59140 R16 2.30092 0.00040 -0.00113 0.00122 0.00009 2.30101 R17 2.57906 -0.00051 0.00066 0.00141 0.00208 2.58114 A1 2.09002 -0.00016 0.00000 -0.00075 -0.00075 2.08927 A2 2.08547 0.00000 0.00022 -0.00002 0.00020 2.08567 A3 2.10770 0.00015 -0.00022 0.00077 0.00054 2.10824 A4 2.10539 -0.00028 -0.00002 -0.00146 -0.00148 2.10390 A5 2.06581 0.00013 0.00014 0.00077 0.00091 2.06672 A6 2.11198 0.00015 -0.00012 0.00070 0.00058 2.11257 A7 2.09614 -0.00011 0.00011 -0.00072 -0.00061 2.09553 A8 2.08323 0.00008 -0.00004 0.00049 0.00046 2.08368 A9 2.10382 0.00003 -0.00008 0.00023 0.00015 2.10397 A10 2.09841 -0.00011 0.00022 -0.00071 -0.00049 2.09791 A11 2.08404 0.00004 0.00006 0.00026 0.00031 2.08435 A12 2.10074 0.00007 -0.00027 0.00045 0.00018 2.10092 A13 2.07172 -0.00028 0.00022 -0.00117 -0.00095 2.07077 A14 2.14473 0.00005 -0.00019 0.00044 0.00025 2.14498 A15 2.06674 0.00023 -0.00003 0.00073 0.00070 2.06744 A16 2.07041 -0.00013 0.00046 -0.00097 -0.00051 2.06990 A17 2.10646 0.00013 -0.00038 0.00086 0.00048 2.10694 A18 2.10632 0.00000 -0.00008 0.00010 0.00002 2.10635 A19 2.18857 0.00055 0.00012 0.00190 0.00203 2.19060 A20 1.97408 0.00059 0.00038 0.00096 0.00135 1.97543 A21 2.12051 -0.00114 -0.00052 -0.00285 -0.00336 2.11716 A22 2.05316 0.00007 0.00013 0.00014 0.00027 2.05342 A23 2.11553 -0.00006 -0.00006 -0.00027 -0.00033 2.11519 A24 2.11443 -0.00001 -0.00007 0.00010 0.00003 2.11446 A25 1.83348 0.00009 0.00211 -0.00086 0.00126 1.83474 D1 -0.00145 0.00002 -0.00008 0.00121 0.00114 -0.00031 D2 3.14050 0.00003 -0.00013 0.00173 0.00161 -3.14107 D3 3.13963 -0.00001 0.00013 0.00004 0.00017 3.13980 D4 -0.00161 -0.00000 0.00008 0.00056 0.00065 -0.00097 D5 3.14000 0.00003 0.00021 0.00105 0.00126 3.14125 D6 -0.00216 0.00002 0.00014 0.00115 0.00129 -0.00087 D7 -0.00108 0.00006 -0.00000 0.00222 0.00222 0.00114 D8 3.13995 0.00006 -0.00007 0.00232 0.00226 -3.14098 D9 0.00021 -0.00002 0.00044 -0.00146 -0.00102 -0.00081 D10 -3.14036 -0.00004 0.00029 -0.00206 -0.00178 3.14105 D11 3.13790 0.00007 0.00038 0.00331 0.00369 3.14159 D12 -0.00267 0.00005 0.00022 0.00271 0.00293 0.00026 D13 3.14100 0.00000 -0.00021 0.00080 0.00058 3.14159 D14 -0.00005 0.00000 -0.00015 0.00070 0.00055 0.00050 D15 0.00323 -0.00008 -0.00015 -0.00387 -0.00402 -0.00079 D16 -3.13783 -0.00008 -0.00009 -0.00396 -0.00405 3.14130 D17 -3.13906 -0.00002 -0.00007 -0.00123 -0.00130 -3.14036 D18 0.00324 -0.00002 -0.00013 -0.00101 -0.00113 0.00211 D19 0.00218 -0.00003 -0.00002 -0.00174 -0.00177 0.00041 D20 -3.13870 -0.00003 -0.00008 -0.00153 -0.00160 -3.14031 D21 -3.14063 -0.00001 -0.00028 -0.00048 -0.00076 -3.14139 D22 0.00025 -0.00001 -0.00022 -0.00070 -0.00092 -0.00067 D23 -0.00005 0.00000 -0.00013 0.00012 -0.00001 -0.00006 D24 3.14083 0.00000 -0.00007 -0.00010 -0.00017 3.14066 D25 3.13962 0.00022 0.00207 -0.00001 0.00207 -3.14150 D26 0.00453 -0.00023 -0.00288 -0.00098 -0.00386 0.00067 D27 -0.00253 0.00022 0.00201 0.00009 0.00210 -0.00043 D28 -3.13762 -0.00023 -0.00294 -0.00088 -0.00383 -3.14145 D29 0.01491 -0.00022 -0.00367 -0.00904 -0.01271 0.00220 D30 -3.11367 -0.00014 -0.00336 -0.00599 -0.00935 -3.12302 D31 -3.12596 -0.00022 -0.00373 -0.00882 -0.01254 -3.13851 D32 0.02865 -0.00014 -0.00341 -0.00577 -0.00918 0.01946 D33 3.13963 0.00020 0.00259 -0.00002 0.00257 -3.14099 D34 0.00425 -0.00024 -0.00215 -0.00097 -0.00310 0.00115 Item Value Threshold Converged? Maximum Force 0.002204 0.000450 NO RMS Force 0.000384 0.000300 NO Maximum Displacement 0.021768 0.001800 NO RMS Displacement 0.003305 0.001200 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 4.288171 0.000000 3 H 2.468772 4.960737 0.000000 4 H 4.964432 2.483180 4.313458 0.000000 5 H 4.719500 5.453524 2.442903 3.660855 0.000000 6 H 5.447582 4.729397 3.660018 2.442642 1.723008 7 H 3.395924 4.469074 5.780996 6.485065 7.736972 8 C 1.084738 3.393169 2.148457 3.879695 4.015002 9 C 3.399934 1.085418 3.875463 2.148176 4.500886 10 C 2.142148 3.872990 1.087752 3.413812 2.637222 11 C 3.876698 2.149866 3.413687 1.087735 3.337247 12 C 2.156241 2.145074 3.411264 3.412809 4.793243 13 C 3.410294 3.414248 2.163585 2.164635 2.079540 14 C 2.755184 2.645672 4.674822 4.621729 6.256596 15 N 4.557590 4.564780 2.655512 2.656228 1.006882 16 O 3.971241 2.534958 5.774280 4.905410 7.124666 17 O 2.438688 3.989475 4.805512 5.765311 6.783085 6 7 8 9 10 6 H 0.000000 7 H 7.956037 0.000000 8 C 4.503589 3.741647 0.000000 9 C 4.011947 4.340924 2.415779 0.000000 10 C 3.336591 5.126510 1.386277 2.787713 0.000000 11 C 2.636425 5.580584 2.791961 1.384374 2.427403 12 C 4.792906 3.181542 1.404413 1.404443 2.426429 13 C 2.079151 5.927937 2.429376 2.426241 1.411187 14 C 6.240057 1.874326 2.529068 2.473898 3.794316 15 N 1.006916 7.283263 3.682586 3.679674 2.418472 16 O 6.858862 2.255256 3.658045 2.861402 4.820862 17 O 7.074771 0.975742 2.776109 3.659500 4.162347 11 12 13 14 15 11 C 0.000000 12 C 2.427776 0.000000 13 C 1.411910 2.822539 0.000000 14 C 3.757694 1.474533 4.296301 0.000000 15 N 2.418696 4.193849 1.371310 5.667516 0.000000 16 O 4.245026 2.396406 5.078698 1.217642 6.425429 17 O 4.799599 2.371844 5.022478 1.365879 6.363812 16 17 16 O 0.000000 17 O 2.253125 0.000000 Framework group C1[X(C7H7NO2)] Deg. of freedom 45 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.550090 -2.120565 0.000170 2 1 0 -0.493683 2.167234 -0.000384 3 1 0 1.918232 -2.167691 0.001528 4 1 0 1.989399 2.145179 -0.000821 5 1 0 4.010725 -0.907048 -0.003476 6 1 0 4.038442 0.815640 0.014795 7 1 0 -3.726237 -0.918737 0.000088 8 6 0 0.005637 -1.188995 -0.000500 9 6 0 0.047611 1.226419 -0.000635 10 6 0 1.391653 -1.215894 0.000101 11 6 0 1.431901 1.211175 -0.000455 12 6 0 -0.689802 0.031144 -0.000174 13 6 0 2.132364 -0.014729 -0.000122 14 6 0 -2.162012 0.113881 -0.000019 15 7 0 3.503488 -0.037269 -0.001046 16 8 0 -2.812580 1.143159 0.000165 17 8 0 -2.769335 -1.109551 0.000616 --------------------------------------------------------------------- Rotational constants (GHZ): 3.8256328 0.7898298 0.6546691 164 basis functions, 308 primitive gaussians, 164 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 486.6234577852 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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) (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) = -476.178053162 A.U. after 10 cycles Convg = 0.6604D-08 -V/T = 2.0093 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001146731 RMS 0.000220719 Step number 7 out of a maximum of 86 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.32D+00 RLast= 2.61D-02 DXMaxT set to 6.00D-01 Eigenvalues --- 0.01308 0.01874 0.01915 0.01952 0.01959 Eigenvalues --- 0.01976 0.01986 0.01998 0.02077 0.02156 Eigenvalues --- 0.02256 0.02847 0.03958 0.06781 0.15661 Eigenvalues --- 0.15993 0.16000 0.16000 0.16004 0.16006 Eigenvalues --- 0.17224 0.22037 0.22896 0.23641 0.24741 Eigenvalues --- 0.25022 0.25496 0.29275 0.39704 0.40074 Eigenvalues --- 0.40582 0.43169 0.43751 0.43757 0.43783 Eigenvalues --- 0.43894 0.44420 0.44534 0.46307 0.57382 Eigenvalues --- 0.60964 0.62936 0.65476 0.72434 1.00275 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 DIIS coeff's: 1.33140 -0.21915 -0.11754 -0.08101 0.09110 DIIS coeff's: -0.00579 0.00098 Cosine: 0.970 > 0.560 Length: 1.073 GDIIS step was calculated using 7 of the last 7 vectors. Iteration 1 RMS(Cart)= 0.00195423 RMS(Int)= 0.00000768 Iteration 2 RMS(Cart)= 0.00000668 RMS(Int)= 0.00000377 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000377 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.04986 -0.00005 -0.00075 0.00035 -0.00040 2.04946 R2 2.05114 -0.00007 -0.00079 0.00038 -0.00041 2.05074 R3 2.05555 -0.00010 -0.00081 0.00026 -0.00055 2.05501 R4 2.05552 -0.00010 -0.00085 0.00032 -0.00053 2.05500 R5 1.90273 -0.00020 -0.00085 0.00022 -0.00063 1.90210 R6 1.90280 -0.00021 -0.00085 0.00018 -0.00067 1.90213 R7 1.84388 -0.00115 -0.00212 -0.00030 -0.00242 1.84146 R8 2.61968 -0.00009 -0.00001 -0.00020 -0.00021 2.61947 R9 2.65396 0.00005 0.00020 0.00003 0.00023 2.65419 R10 2.61609 -0.00003 -0.00008 0.00008 -0.00000 2.61609 R11 2.65401 -0.00004 -0.00030 0.00031 0.00001 2.65402 R12 2.66676 0.00002 -0.00001 0.00017 0.00016 2.66692 R13 2.66812 -0.00001 0.00007 -0.00006 0.00001 2.66813 R14 2.78646 -0.00072 -0.00162 -0.00082 -0.00244 2.78403 R15 2.59140 -0.00014 -0.00059 0.00004 -0.00055 2.59085 R16 2.30101 0.00041 0.00064 0.00002 0.00066 2.30167 R17 2.58114 -0.00115 -0.00100 -0.00024 -0.00124 2.57990 A1 2.08927 -0.00005 -0.00065 0.00019 -0.00045 2.08882 A2 2.08567 -0.00001 0.00006 0.00002 0.00008 2.08575 A3 2.10824 0.00006 0.00059 -0.00021 0.00037 2.10862 A4 2.10390 -0.00008 -0.00091 -0.00007 -0.00097 2.10293 A5 2.06672 0.00006 0.00068 0.00003 0.00071 2.06743 A6 2.11257 0.00002 0.00021 0.00004 0.00025 2.11282 A7 2.09553 -0.00005 -0.00029 -0.00023 -0.00052 2.09502 A8 2.08368 0.00004 0.00040 0.00002 0.00042 2.08410 A9 2.10397 0.00001 -0.00012 0.00021 0.00010 2.10407 A10 2.09791 -0.00006 -0.00062 0.00012 -0.00050 2.09741 A11 2.08435 0.00002 0.00025 0.00005 0.00030 2.08465 A12 2.10092 0.00004 0.00038 -0.00017 0.00021 2.10113 A13 2.07077 -0.00007 -0.00063 0.00008 -0.00056 2.07021 A14 2.14498 -0.00003 -0.00004 -0.00010 -0.00014 2.14484 A15 2.06744 0.00010 0.00067 0.00002 0.00070 2.06814 A16 2.06990 -0.00006 -0.00042 0.00005 -0.00037 2.06953 A17 2.10694 0.00003 0.00031 -0.00008 0.00023 2.10716 A18 2.10635 0.00003 0.00012 0.00003 0.00015 2.10650 A19 2.19060 0.00010 0.00138 -0.00103 0.00034 2.19093 A20 1.97543 0.00007 -0.00008 0.00091 0.00082 1.97625 A21 2.11716 -0.00017 -0.00127 0.00012 -0.00116 2.11600 A22 2.05342 0.00003 0.00025 0.00001 0.00026 2.05368 A23 2.11519 -0.00001 -0.00025 0.00008 -0.00017 2.11502 A24 2.11446 -0.00002 -0.00002 -0.00014 -0.00017 2.11429 A25 1.83474 -0.00031 -0.00077 -0.00059 -0.00136 1.83338 D1 -0.00031 0.00000 0.00063 -0.00035 0.00029 -0.00002 D2 -3.14107 -0.00002 -0.00002 -0.00059 -0.00060 3.14151 D3 3.13980 0.00003 0.00084 0.00080 0.00164 3.14143 D4 -0.00097 0.00001 0.00019 0.00056 0.00075 -0.00022 D5 3.14125 0.00000 0.00017 0.00010 0.00027 3.14152 D6 -0.00087 0.00001 0.00069 0.00024 0.00093 0.00007 D7 0.00114 -0.00002 -0.00004 -0.00104 -0.00108 0.00007 D8 -3.14098 -0.00001 0.00048 -0.00090 -0.00041 -3.14139 D9 -0.00081 0.00001 0.00001 0.00049 0.00051 -0.00030 D10 3.14105 0.00002 -0.00026 0.00084 0.00060 -3.14154 D11 3.14159 -0.00002 -0.00036 -0.00019 -0.00055 3.14104 D12 0.00026 -0.00002 -0.00062 0.00016 -0.00046 -0.00020 D13 3.14159 -0.00000 -0.00012 0.00001 -0.00010 3.14149 D14 0.00050 -0.00002 -0.00062 -0.00012 -0.00074 -0.00024 D15 -0.00079 0.00003 0.00025 0.00068 0.00093 0.00014 D16 3.14130 0.00002 -0.00025 0.00055 0.00030 -3.14158 D17 -3.14036 -0.00002 -0.00118 0.00005 -0.00113 -3.14149 D18 0.00211 -0.00001 -0.00077 -0.00031 -0.00108 0.00102 D19 0.00041 0.00000 -0.00054 0.00029 -0.00025 0.00017 D20 -3.14031 0.00000 -0.00012 -0.00008 -0.00020 -3.14051 D21 -3.14139 0.00001 0.00049 -0.00030 0.00019 -3.14120 D22 -0.00067 0.00001 0.00007 0.00007 0.00014 -0.00053 D23 -0.00006 0.00000 0.00075 -0.00065 0.00011 0.00004 D24 3.14066 0.00000 0.00033 -0.00028 0.00006 3.14071 D25 -3.14150 0.00001 -0.00012 -0.00016 -0.00028 3.14141 D26 0.00067 -0.00002 -0.00065 -0.00023 -0.00087 -0.00020 D27 -0.00043 0.00002 0.00040 -0.00002 0.00038 -0.00005 D28 -3.14145 -0.00001 -0.00012 -0.00009 -0.00021 3.14153 D29 0.00220 -0.00014 -0.00401 -0.00521 -0.00923 -0.00703 D30 -3.12302 -0.00004 -0.00275 -0.00116 -0.00391 -3.12693 D31 -3.13851 -0.00014 -0.00359 -0.00558 -0.00918 3.13551 D32 0.01946 -0.00004 -0.00233 -0.00153 -0.00386 0.01561 D33 -3.14099 -0.00000 -0.00013 -0.00020 -0.00033 -3.14132 D34 0.00115 -0.00003 -0.00062 -0.00026 -0.00089 0.00026 Item Value Threshold Converged? Maximum Force 0.001147 0.000450 NO RMS Force 0.000221 0.000300 YES Maximum Displacement 0.012472 0.001800 NO RMS Displacement 0.001954 0.001200 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 4.288257 0.000000 3 H 2.467498 4.960086 0.000000 4 H 4.963634 2.481551 4.313369 0.000000 5 H 4.718701 5.452360 2.443413 3.660672 0.000000 6 H 5.446647 4.728078 3.660146 2.442753 1.722554 7 H 3.394771 4.467168 5.778353 6.481665 7.734310 8 C 1.084528 3.393086 2.147803 3.879107 4.014595 9 C 3.399579 1.085203 3.875013 2.147639 4.500399 10 C 2.141598 3.872627 1.087463 3.413557 2.636949 11 C 3.876177 2.149104 3.413457 1.087457 3.336717 12 C 2.156226 2.145349 3.411003 3.412479 4.793194 13 C 3.409963 3.413788 2.163686 2.164595 2.078897 14 C 2.754329 2.646400 4.673067 4.620586 6.255205 15 N 4.557022 4.563911 2.655976 2.656407 1.006546 16 O 3.970772 2.536371 5.773244 4.905016 7.124070 17 O 2.438527 3.989667 4.804118 5.764036 6.782022 6 7 8 9 10 6 H 0.000000 7 H 7.952974 0.000000 8 C 4.503012 3.739516 0.000000 9 C 4.011507 4.338036 2.415489 0.000000 10 C 3.336186 5.124249 1.386166 2.787551 0.000000 11 C 2.635979 5.577755 2.791650 1.384373 2.427212 12 C 4.792774 3.178546 1.404535 1.404448 2.426697 13 C 2.078497 5.925620 2.429421 2.426389 1.411274 14 C 6.238770 1.871915 2.527938 2.473298 3.793185 15 N 1.006564 7.280705 3.682415 3.679563 2.418449 16 O 6.858443 2.252049 3.657511 2.861470 4.820448 17 O 7.073576 0.974459 2.775461 3.658730 4.161588 11 12 13 14 15 11 C 0.000000 12 C 2.427954 0.000000 13 C 1.411916 2.823102 0.000000 14 C 3.756948 1.473244 4.295593 0.000000 15 N 2.418549 4.194118 1.371017 5.666516 0.000000 16 O 4.245083 2.395741 5.078788 1.217992 6.425258 17 O 4.798791 2.370855 5.021946 1.365225 6.363008 16 17 16 O 0.000000 17 O 2.252112 0.000000 Framework group C1[X(C7H7NO2)] Deg. of freedom 45 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.549798 -2.120315 0.000093 2 1 0 -0.492748 2.167563 -0.000332 3 1 0 1.917245 -2.167686 0.000157 4 1 0 1.988701 2.145091 -0.001014 5 1 0 4.010193 -0.906805 0.003739 6 1 0 4.037877 0.815513 0.010851 7 1 0 -3.724110 -0.916897 0.000031 8 6 0 0.005512 -1.188740 -0.000052 9 6 0 0.047482 1.226384 -0.000199 10 6 0 1.391413 -1.215805 -0.000026 11 6 0 1.431770 1.211072 -0.000422 12 6 0 -0.690297 0.031329 -0.000097 13 6 0 2.132430 -0.014727 -0.000314 14 6 0 -2.161252 0.113414 0.000130 15 7 0 3.503261 -0.037249 -0.001570 16 8 0 -2.812759 1.142512 0.000287 17 8 0 -2.768808 -1.109172 0.000131 --------------------------------------------------------------------- Rotational constants (GHZ): 3.8272629 0.7899858 0.6548239 164 basis functions, 308 primitive gaussians, 164 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 486.6959380027 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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) (A) (A) (A) (A) SCF Done: E(RB+HF-LYP) = -476.178059622 A.U. after 9 cycles Convg = 0.4668D-08 -V/T = 2.0093 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000567872 RMS 0.000077254 Step number 8 out of a maximum of 86 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.23D+00 RLast= 1.54D-02 DXMaxT set to 6.00D-01 Eigenvalues --- 0.01091 0.01875 0.01915 0.01952 0.01959 Eigenvalues --- 0.01976 0.01989 0.01999 0.02095 0.02152 Eigenvalues --- 0.02258 0.02815 0.03955 0.06796 0.15919 Eigenvalues --- 0.15998 0.16000 0.16005 0.16006 0.16050 Eigenvalues --- 0.17125 0.21920 0.22843 0.23346 0.24732 Eigenvalues --- 0.25025 0.25592 0.29370 0.39797 0.40160 Eigenvalues --- 0.42001 0.43255 0.43750 0.43757 0.43781 Eigenvalues --- 0.43880 0.44446 0.44698 0.46238 0.52100 Eigenvalues --- 0.60965 0.62900 0.65879 0.78341 1.00327 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 DIIS coeff's: 1.22030 -0.19945 -0.04797 0.00295 0.02829 DIIS coeff's: -0.00333 -0.00001 -0.00079 Cosine: 0.999 > 0.490 Length: 1.071 GDIIS step was calculated using 8 of the last 8 vectors. Iteration 1 RMS(Cart)= 0.00092830 RMS(Int)= 0.00000265 Iteration 2 RMS(Cart)= 0.00000231 RMS(Int)= 0.00000120 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000120 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.04946 0.00010 0.00002 0.00008 0.00011 2.04957 R2 2.05074 0.00008 0.00001 0.00006 0.00007 2.05080 R3 2.05501 0.00009 -0.00003 0.00010 0.00007 2.05508 R4 2.05500 0.00009 -0.00002 0.00009 0.00007 2.05507 R5 1.90210 0.00012 -0.00004 0.00007 0.00003 1.90213 R6 1.90213 0.00012 -0.00005 0.00007 0.00002 1.90215 R7 1.84146 0.00007 -0.00056 0.00012 -0.00044 1.84103 R8 2.61947 -0.00002 -0.00011 0.00004 -0.00007 2.61941 R9 2.65419 0.00002 0.00006 0.00007 0.00012 2.65431 R10 2.61609 -0.00002 -0.00004 0.00001 -0.00003 2.61606 R11 2.65402 -0.00003 -0.00003 -0.00004 -0.00007 2.65395 R12 2.66692 -0.00002 0.00006 -0.00008 -0.00002 2.66691 R13 2.66813 -0.00000 -0.00002 0.00001 -0.00001 2.66813 R14 2.78403 -0.00002 -0.00050 -0.00005 -0.00055 2.78348 R15 2.59085 0.00008 -0.00000 0.00000 -0.00000 2.59084 R16 2.30167 0.00017 0.00032 0.00002 0.00034 2.30201 R17 2.57990 -0.00057 -0.00072 -0.00034 -0.00106 2.57884 A1 2.08882 0.00001 -0.00013 0.00007 -0.00006 2.08876 A2 2.08575 -0.00002 0.00000 -0.00011 -0.00011 2.08564 A3 2.10862 0.00001 0.00013 0.00004 0.00017 2.10879 A4 2.10293 0.00003 -0.00026 0.00023 -0.00003 2.10290 A5 2.06743 -0.00002 0.00016 -0.00017 -0.00001 2.06742 A6 2.11282 -0.00000 0.00010 -0.00005 0.00005 2.11287 A7 2.09502 0.00002 -0.00016 0.00018 0.00002 2.09504 A8 2.08410 -0.00001 0.00011 -0.00010 0.00002 2.08412 A9 2.10407 -0.00001 0.00004 -0.00008 -0.00004 2.10403 A10 2.09741 -0.00000 -0.00015 0.00002 -0.00013 2.09728 A11 2.08465 -0.00001 0.00007 -0.00005 0.00002 2.08467 A12 2.10113 0.00001 0.00008 0.00003 0.00011 2.10124 A13 2.07021 -0.00001 -0.00020 0.00001 -0.00019 2.07002 A14 2.14484 -0.00001 -0.00001 -0.00005 -0.00006 2.14478 A15 2.06814 0.00002 0.00021 0.00004 0.00025 2.06838 A16 2.06953 -0.00000 -0.00015 0.00006 -0.00009 2.06943 A17 2.10716 -0.00001 0.00011 -0.00012 -0.00001 2.10715 A18 2.10650 0.00002 0.00004 0.00006 0.00010 2.10660 A19 2.19093 -0.00003 0.00001 -0.00006 -0.00005 2.19089 A20 1.97625 0.00001 0.00040 -0.00005 0.00034 1.97659 A21 2.11600 0.00003 -0.00041 0.00011 -0.00029 2.11571 A22 2.05368 -0.00000 0.00006 -0.00005 0.00000 2.05368 A23 2.11502 0.00001 -0.00004 0.00002 -0.00003 2.11499 A24 2.11429 -0.00001 -0.00004 -0.00005 -0.00010 2.11419 A25 1.83338 -0.00002 -0.00039 0.00027 -0.00013 1.83325 D1 -0.00002 0.00000 0.00008 0.00026 0.00034 0.00032 D2 3.14151 0.00000 -0.00003 0.00023 0.00019 -3.14148 D3 3.14143 -0.00000 0.00023 -0.00014 0.00009 3.14152 D4 -0.00022 -0.00000 0.00012 -0.00017 -0.00005 -0.00028 D5 3.14152 -0.00000 0.00008 -0.00010 -0.00002 3.14150 D6 0.00007 -0.00000 0.00020 -0.00019 0.00001 0.00008 D7 0.00007 0.00000 -0.00007 0.00030 0.00023 0.00030 D8 -3.14139 0.00000 0.00005 0.00021 0.00026 -3.14113 D9 -0.00030 -0.00000 -0.00003 -0.00006 -0.00009 -0.00039 D10 -3.14154 -0.00000 0.00001 -0.00025 -0.00024 3.14141 D11 3.14104 0.00000 -0.00002 0.00029 0.00027 3.14132 D12 -0.00020 0.00000 0.00002 0.00010 0.00012 -0.00007 D13 3.14149 0.00000 0.00001 0.00008 0.00009 3.14158 D14 -0.00024 0.00000 -0.00011 0.00017 0.00006 -0.00018 D15 0.00014 -0.00000 0.00000 -0.00027 -0.00027 -0.00012 D16 -3.14158 -0.00000 -0.00011 -0.00018 -0.00029 3.14131 D17 -3.14149 -0.00000 -0.00021 -0.00003 -0.00023 3.14146 D18 0.00102 0.00001 -0.00021 0.00046 0.00025 0.00127 D19 0.00017 0.00000 -0.00009 -0.00000 -0.00009 0.00007 D20 -3.14051 0.00001 -0.00010 0.00049 0.00039 -3.14012 D21 -3.14120 -0.00000 0.00006 -0.00015 -0.00009 -3.14129 D22 -0.00053 -0.00001 0.00007 -0.00064 -0.00057 -0.00110 D23 0.00004 0.00000 0.00002 0.00004 0.00006 0.00010 D24 3.14071 -0.00001 0.00003 -0.00045 -0.00042 3.14029 D25 3.14141 0.00000 0.00004 -0.00003 0.00000 3.14141 D26 -0.00020 0.00000 -0.00005 0.00002 -0.00003 -0.00023 D27 -0.00005 -0.00000 0.00016 -0.00013 0.00003 -0.00002 D28 3.14153 0.00000 0.00007 -0.00007 -0.00000 3.14153 D29 -0.00703 -0.00010 -0.00119 -0.00475 -0.00594 -0.01297 D30 -3.12693 0.00002 -0.00006 0.00032 0.00026 -3.12667 D31 3.13551 -0.00010 -0.00120 -0.00425 -0.00545 3.13006 D32 0.01561 0.00003 -0.00007 0.00081 0.00075 0.01635 D33 -3.14132 -0.00001 -0.00014 -0.00012 -0.00026 -3.14158 D34 0.00026 -0.00000 -0.00023 -0.00006 -0.00029 -0.00003 Item Value Threshold Converged? Maximum Force 0.000568 0.000450 NO RMS Force 0.000077 0.000300 YES Maximum Displacement 0.006839 0.001800 NO RMS Displacement 0.000928 0.001200 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 4.288264 0.000000 3 H 2.467475 4.960160 0.000000 4 H 4.963541 2.481422 4.313427 0.000000 5 H 4.718657 5.452409 2.443418 3.660800 0.000000 6 H 5.446585 4.728071 3.660163 2.442855 1.722580 7 H 3.394569 4.466399 5.778039 6.480829 7.733830 8 C 1.084585 3.393050 2.147817 3.878957 4.014536 9 C 3.399509 1.085239 3.875051 2.147580 4.500448 10 C 2.141578 3.872662 1.087502 3.413540 2.636933 11 C 3.876047 2.149099 3.413442 1.087495 3.336752 12 C 2.156266 2.145336 3.411163 3.412442 4.793332 13 C 3.409941 3.413846 2.163721 2.164634 2.078891 14 C 2.754063 2.646486 4.672855 4.620424 6.255023 15 N 4.556988 4.563980 2.655989 2.656552 1.006561 16 O 3.970693 2.536492 5.773249 4.904977 7.124104 17 O 2.438532 3.989251 4.804031 5.763547 6.781814 6 7 8 9 10 6 H 0.000000 7 H 7.952342 0.000000 8 C 4.502906 3.739133 0.000000 9 C 4.011527 4.337247 2.415378 0.000000 10 C 3.336147 5.123825 1.386131 2.787549 0.000000 11 C 2.636007 5.576984 2.791463 1.384358 2.427134 12 C 4.792858 3.177802 1.404601 1.404411 2.426840 13 C 2.078449 5.925079 2.429358 2.426447 1.411265 14 C 6.238613 1.871179 2.527701 2.473197 3.792979 15 N 1.006576 7.280176 3.682353 3.679639 2.418433 16 O 6.858476 2.251121 3.657466 2.861489 4.820450 17 O 7.073255 0.974229 2.775329 3.658269 4.161420 11 12 13 14 15 11 C 0.000000 12 C 2.427941 0.000000 13 C 1.411912 2.823253 0.000000 14 C 3.756779 1.472954 4.295462 0.000000 15 N 2.418615 4.194267 1.371015 5.666384 0.000000 16 O 4.245085 2.395604 5.078853 1.218173 6.425333 17 O 4.798337 2.370414 5.021697 1.364662 6.362769 16 17 16 O 0.000000 17 O 2.251583 0.000000 Framework group C1[X(C7H7NO2)] Deg. of freedom 45 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.549697 -2.120332 -0.000139 2 1 0 -0.492876 2.167556 -0.000327 3 1 0 1.917324 -2.167663 -0.000195 4 1 0 1.988444 2.145178 -0.000819 5 1 0 4.010205 -0.906683 0.008128 6 1 0 4.037790 0.815673 0.010868 7 1 0 -3.723615 -0.916443 0.000497 8 6 0 0.005594 -1.188680 -0.000328 9 6 0 0.047354 1.226336 -0.000379 10 6 0 1.391461 -1.215754 -0.000192 11 6 0 1.431628 1.211047 -0.000452 12 6 0 -0.690441 0.031336 -0.000241 13 6 0 2.132437 -0.014661 -0.000297 14 6 0 -2.161125 0.113088 0.000197 15 7 0 3.503266 -0.037156 -0.001902 16 8 0 -2.812899 1.142232 0.000471 17 8 0 -2.768588 -1.108915 0.000211 --------------------------------------------------------------------- Rotational constants (GHZ): 3.8280166 0.7900088 0.6548619 164 basis functions, 308 primitive gaussians, 164 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 486.7164963231 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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) (A) (A) (A) (A) SCF Done: E(RB+HF-LYP) = -476.178061145 A.U. after 8 cycles Convg = 0.6910D-08 -V/T = 2.0093 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000296410 RMS 0.000055561 Step number 9 out of a maximum of 86 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.73D+00 RLast= 8.32D-03 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00444 0.01875 0.01906 0.01939 0.01956 Eigenvalues --- 0.01976 0.01989 0.01992 0.02090 0.02120 Eigenvalues --- 0.02216 0.02324 0.03967 0.06799 0.15711 Eigenvalues --- 0.15996 0.16000 0.16005 0.16007 0.16013 Eigenvalues --- 0.16749 0.22132 0.22937 0.24015 0.24682 Eigenvalues --- 0.25078 0.25469 0.31319 0.40069 0.40257 Eigenvalues --- 0.42570 0.43229 0.43750 0.43760 0.43778 Eigenvalues --- 0.44033 0.44416 0.44466 0.47471 0.56037 Eigenvalues --- 0.60966 0.62467 0.63720 0.90212 1.00153 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 DIIS coeff's: 1.59354 -0.23546 -0.35835 -0.03469 0.01016 DIIS coeff's: 0.03429 -0.00807 -0.00049 -0.00093 Cosine: 0.926 > 0.500 Length: 0.797 GDIIS step was calculated using 9 of the last 9 vectors. Iteration 1 RMS(Cart)= 0.00237312 RMS(Int)= 0.00002090 Iteration 2 RMS(Cart)= 0.00001764 RMS(Int)= 0.00001077 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001077 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.04957 0.00006 0.00013 0.00010 0.00023 2.04980 R2 2.05080 0.00006 0.00009 0.00007 0.00016 2.05097 R3 2.05508 0.00007 0.00004 0.00013 0.00017 2.05525 R4 2.05507 0.00007 0.00006 0.00011 0.00017 2.05524 R5 1.90213 0.00010 -0.00001 0.00011 0.00009 1.90222 R6 1.90215 0.00011 -0.00003 0.00012 0.00009 1.90224 R7 1.84103 0.00030 -0.00096 0.00022 -0.00074 1.84028 R8 2.61941 -0.00000 -0.00020 0.00003 -0.00017 2.61924 R9 2.65431 -0.00001 0.00014 0.00007 0.00021 2.65452 R10 2.61606 -0.00001 -0.00007 -0.00001 -0.00008 2.61598 R11 2.65395 0.00001 -0.00006 -0.00004 -0.00010 2.65385 R12 2.66691 0.00000 0.00008 -0.00006 0.00002 2.66692 R13 2.66813 -0.00001 -0.00003 -0.00001 -0.00004 2.66809 R14 2.78348 0.00014 -0.00100 0.00004 -0.00096 2.78252 R15 2.59084 0.00008 -0.00000 0.00004 0.00003 2.59088 R16 2.30201 0.00002 0.00057 0.00007 0.00064 2.30265 R17 2.57884 -0.00018 -0.00141 -0.00059 -0.00200 2.57684 A1 2.08876 0.00002 -0.00016 0.00010 -0.00007 2.08869 A2 2.08564 -0.00000 -0.00007 -0.00013 -0.00020 2.08544 A3 2.10879 -0.00002 0.00024 0.00003 0.00027 2.10906 A4 2.10290 0.00003 -0.00033 0.00027 -0.00006 2.10284 A5 2.06742 -0.00002 0.00018 -0.00023 -0.00005 2.06737 A6 2.11287 -0.00001 0.00015 -0.00004 0.00011 2.11298 A7 2.09504 0.00001 -0.00019 0.00020 0.00001 2.09505 A8 2.08412 -0.00001 0.00014 -0.00012 0.00002 2.08414 A9 2.10403 -0.00000 0.00005 -0.00008 -0.00004 2.10399 A10 2.09728 0.00001 -0.00025 0.00004 -0.00020 2.09708 A11 2.08467 -0.00001 0.00009 -0.00006 0.00003 2.08470 A12 2.10124 -0.00001 0.00015 0.00002 0.00017 2.10140 A13 2.07002 0.00002 -0.00034 0.00000 -0.00034 2.06968 A14 2.14478 -0.00000 -0.00004 -0.00005 -0.00009 2.14469 A15 2.06838 -0.00002 0.00038 0.00005 0.00043 2.06881 A16 2.06943 0.00001 -0.00024 0.00007 -0.00017 2.06926 A17 2.10715 -0.00001 0.00013 -0.00011 0.00002 2.10717 A18 2.10660 -0.00001 0.00011 0.00004 0.00015 2.10675 A19 2.19089 -0.00008 -0.00002 -0.00013 -0.00014 2.19074 A20 1.97659 -0.00002 0.00065 -0.00002 0.00063 1.97723 A21 2.11571 0.00010 -0.00064 0.00015 -0.00049 2.11522 A22 2.05368 -0.00001 0.00007 -0.00014 -0.00012 2.05356 A23 2.11499 0.00000 -0.00006 -0.00006 -0.00017 2.11482 A24 2.11419 0.00000 -0.00011 -0.00010 -0.00027 2.11392 A25 1.83325 0.00003 -0.00081 0.00041 -0.00040 1.83285 D1 0.00032 -0.00000 0.00028 0.00026 0.00054 0.00086 D2 -3.14148 -0.00000 -0.00002 0.00013 0.00011 -3.14137 D3 3.14152 0.00000 0.00045 0.00021 0.00066 -3.14100 D4 -0.00028 0.00000 0.00016 0.00008 0.00023 -0.00004 D5 3.14150 -0.00000 0.00008 -0.00004 0.00004 3.14155 D6 0.00008 -0.00000 0.00027 -0.00007 0.00020 0.00027 D7 0.00030 -0.00000 -0.00010 0.00002 -0.00008 0.00022 D8 -3.14113 -0.00000 0.00010 -0.00002 0.00008 -3.14105 D9 -0.00039 0.00000 -0.00002 -0.00002 -0.00003 -0.00042 D10 3.14141 0.00000 -0.00003 -0.00013 -0.00017 3.14124 D11 3.14132 -0.00000 0.00006 0.00036 0.00042 -3.14145 D12 -0.00007 0.00000 0.00004 0.00025 0.00029 0.00022 D13 3.14158 0.00000 0.00007 0.00019 0.00026 -3.14135 D14 -0.00018 0.00000 -0.00011 0.00023 0.00012 -0.00006 D15 -0.00012 0.00000 -0.00001 -0.00018 -0.00019 -0.00031 D16 3.14131 0.00000 -0.00019 -0.00014 -0.00033 3.14098 D17 3.14146 0.00000 -0.00041 -0.00014 -0.00055 3.14091 D18 0.00127 0.00001 -0.00014 0.00066 0.00051 0.00178 D19 0.00007 0.00000 -0.00012 -0.00001 -0.00013 -0.00006 D20 -3.14012 0.00001 0.00015 0.00079 0.00094 -3.13918 D21 -3.14129 -0.00000 -0.00000 -0.00026 -0.00026 -3.14155 D22 -0.00110 -0.00001 -0.00027 -0.00106 -0.00133 -0.00243 D23 0.00010 -0.00000 0.00002 -0.00015 -0.00013 -0.00003 D24 3.14029 -0.00001 -0.00025 -0.00095 -0.00120 3.13909 D25 3.14141 -0.00000 0.00001 -0.00009 -0.00008 3.14133 D26 -0.00023 0.00000 -0.00016 -0.00008 -0.00023 -0.00047 D27 -0.00002 -0.00000 0.00020 -0.00013 0.00007 0.00006 D28 3.14153 0.00000 0.00004 -0.00011 -0.00008 3.14145 D29 -0.01297 -0.00010 -0.00573 -0.01051 -0.01623 -0.02920 D30 -3.12667 0.00007 -0.00028 0.00250 0.00222 -3.12445 D31 3.13006 -0.00010 -0.00545 -0.00969 -0.01514 3.11492 D32 0.01635 0.00007 -0.00000 0.00332 0.00331 0.01967 D33 -3.14158 -0.00000 -0.00032 -0.00015 -0.00047 3.14114 D34 -0.00003 0.00000 -0.00048 -0.00013 -0.00061 -0.00064 Item Value Threshold Converged? Maximum Force 0.000296 0.000450 YES RMS Force 0.000056 0.000300 YES Maximum Displacement 0.017679 0.001800 NO RMS Displacement 0.002373 0.001200 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 4.288302 0.000000 3 H 2.467442 4.960291 0.000000 4 H 4.963454 2.481223 4.313575 0.000000 5 H 4.718660 5.452396 2.443576 3.660905 0.000000 6 H 5.446523 4.727968 3.660274 2.442919 1.722596 7 H 3.394284 4.464826 5.777516 6.479241 7.732954 8 C 1.084708 3.393004 2.147819 3.878747 4.014450 9 C 3.399409 1.085324 3.875095 2.147495 4.500426 10 C 2.141559 3.872703 1.087593 3.413542 2.636972 11 C 3.875869 2.149095 3.413434 1.087586 3.336717 12 C 2.156342 2.145330 3.411419 3.412419 4.793526 13 C 3.409951 3.413933 2.163819 2.164711 2.078849 14 C 2.753597 2.646632 4.672463 4.620168 6.254660 15 N 4.557007 4.564091 2.656090 2.656782 1.006611 16 O 3.970570 2.536617 5.773228 4.904862 7.124057 17 O 2.438571 3.988455 4.803891 5.762688 6.781453 6 7 8 9 10 6 H 0.000000 7 H 7.951112 0.000000 8 C 4.502721 3.738464 0.000000 9 C 4.011464 4.335714 2.415187 0.000000 10 C 3.336117 5.123052 1.386041 2.787503 0.000000 11 C 2.635971 5.575510 2.791162 1.384316 2.427000 12 C 4.792956 3.176391 1.404713 1.404359 2.427046 13 C 2.078350 5.924064 2.429263 2.426508 1.411275 14 C 6.238281 1.869712 2.527289 2.473029 3.792581 15 N 1.006622 7.279216 3.682282 3.679743 2.418470 16 O 6.858402 2.249293 3.657384 2.861480 4.820396 17 O 7.072649 0.973836 2.775112 3.657424 4.161112 11 12 13 14 15 11 C 0.000000 12 C 2.427933 0.000000 13 C 1.411890 2.823507 0.000000 14 C 3.756487 1.472448 4.295222 0.000000 15 N 2.418715 4.194537 1.371032 5.666161 0.000000 16 O 4.245030 2.395346 5.078908 1.218510 6.425417 17 O 4.797523 2.369609 5.021253 1.363605 6.362373 16 17 16 O 0.000000 17 O 2.250625 0.000000 Framework group C1[X(C7H7NO2)] Deg. of freedom 45 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.549557 -2.120417 -0.000383 2 1 0 -0.493112 2.167513 -0.000142 3 1 0 1.917432 -2.167664 -0.001212 4 1 0 1.988011 2.145333 -0.000368 5 1 0 4.010193 -0.906323 0.019633 6 1 0 4.037568 0.816036 0.011528 7 1 0 -3.722733 -0.915378 0.001118 8 6 0 0.005732 -1.188620 -0.000523 9 6 0 0.047148 1.226212 -0.000497 10 6 0 1.391508 -1.215686 -0.000534 11 6 0 1.431380 1.210986 -0.000404 12 6 0 -0.690695 0.031301 -0.000368 13 6 0 2.132439 -0.014554 -0.000440 14 6 0 -2.160903 0.112487 0.000320 15 7 0 3.503286 -0.036965 -0.003295 16 8 0 -2.813086 1.141770 0.000743 17 8 0 -2.768220 -1.108408 0.000202 --------------------------------------------------------------------- Rotational constants (GHZ): 3.8293668 0.7900552 0.6549340 164 basis functions, 308 primitive gaussians, 164 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 486.7540775542 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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) (A) (A) (A) (A) SCF Done: E(RB+HF-LYP) = -476.178063680 A.U. after 9 cycles Convg = 0.4641D-08 -V/T = 2.0093 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000686614 RMS 0.000129767 Step number 10 out of a maximum of 86 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.26D+00 RLast= 2.29D-02 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00159 0.01872 0.01908 0.01945 0.01956 Eigenvalues --- 0.01976 0.01985 0.01991 0.02111 0.02126 Eigenvalues --- 0.02241 0.02426 0.03977 0.06796 0.15508 Eigenvalues --- 0.15996 0.16001 0.16006 0.16008 0.16019 Eigenvalues --- 0.17348 0.22171 0.22955 0.24244 0.24842 Eigenvalues --- 0.25097 0.25684 0.31198 0.39830 0.40115 Eigenvalues --- 0.40441 0.43236 0.43752 0.43759 0.43781 Eigenvalues --- 0.43876 0.44479 0.44525 0.47722 0.59608 Eigenvalues --- 0.60964 0.62683 0.67117 0.97488 1.10465 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Cosine: 0.850 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 1.84841 -0.84841 Cosine: 0.850 > 0.500 Length: 1.177 GDIIS step was calculated using 2 of the last 10 vectors. Iteration 1 RMS(Cart)= 0.00727510 RMS(Int)= 0.00021170 Iteration 2 RMS(Cart)= 0.00017848 RMS(Int)= 0.00011093 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00011093 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.04980 -0.00002 0.00020 0.00073 0.00093 2.05073 R2 2.05097 0.00000 0.00014 0.00066 0.00079 2.05176 R3 2.05525 0.00001 0.00014 0.00070 0.00084 2.05609 R4 2.05524 0.00001 0.00015 0.00071 0.00085 2.05609 R5 1.90222 0.00007 0.00008 0.00058 0.00066 1.90288 R6 1.90224 0.00008 0.00007 0.00058 0.00065 1.90289 R7 1.84028 0.00069 -0.00063 -0.00014 -0.00077 1.83952 R8 2.61924 0.00005 -0.00014 -0.00035 -0.00049 2.61874 R9 2.65452 -0.00006 0.00018 0.00019 0.00037 2.65489 R10 2.61598 0.00003 -0.00007 -0.00022 -0.00029 2.61569 R11 2.65385 0.00005 -0.00008 -0.00013 -0.00021 2.65364 R12 2.66692 0.00002 0.00002 0.00004 0.00006 2.66698 R13 2.66809 -0.00001 -0.00003 -0.00008 -0.00012 2.66797 R14 2.78252 0.00044 -0.00081 -0.00055 -0.00136 2.78117 R15 2.59088 0.00008 0.00003 0.00042 0.00045 2.59133 R16 2.30265 -0.00025 0.00054 0.00050 0.00104 2.30369 R17 2.57684 0.00057 -0.00170 -0.00165 -0.00335 2.57349 A1 2.08869 0.00003 -0.00006 0.00025 0.00020 2.08889 A2 2.08544 0.00003 -0.00017 -0.00044 -0.00061 2.08483 A3 2.10906 -0.00006 0.00023 0.00018 0.00041 2.10947 A4 2.10284 0.00004 -0.00005 0.00035 0.00030 2.10314 A5 2.06737 -0.00002 -0.00004 -0.00043 -0.00047 2.06689 A6 2.11298 -0.00002 0.00009 0.00008 0.00017 2.11315 A7 2.09505 0.00001 0.00001 0.00017 0.00018 2.09523 A8 2.08414 -0.00002 0.00002 -0.00018 -0.00016 2.08399 A9 2.10399 0.00001 -0.00003 0.00001 -0.00002 2.10397 A10 2.09708 0.00004 -0.00017 -0.00006 -0.00023 2.09685 A11 2.08470 -0.00000 0.00003 -0.00010 -0.00007 2.08463 A12 2.10140 -0.00004 0.00014 0.00016 0.00030 2.10170 A13 2.06968 0.00007 -0.00029 -0.00025 -0.00054 2.06914 A14 2.14469 0.00001 -0.00008 0.00002 -0.00006 2.14463 A15 2.06881 -0.00008 0.00036 0.00023 0.00060 2.06941 A16 2.06926 0.00005 -0.00015 -0.00017 -0.00032 2.06894 A17 2.10717 -0.00001 0.00002 -0.00000 0.00001 2.10718 A18 2.10675 -0.00003 0.00013 0.00017 0.00030 2.10705 A19 2.19074 -0.00014 -0.00012 -0.00004 -0.00016 2.19058 A20 1.97723 -0.00007 0.00054 0.00034 0.00088 1.97811 A21 2.11522 0.00021 -0.00041 -0.00031 -0.00072 2.11450 A22 2.05356 -0.00002 -0.00011 -0.00069 -0.00135 2.05221 A23 2.11482 -0.00000 -0.00015 -0.00043 -0.00113 2.11368 A24 2.11392 0.00001 -0.00023 -0.00063 -0.00142 2.11250 A25 1.83285 0.00016 -0.00034 -0.00158 -0.00192 1.83094 D1 0.00086 -0.00001 0.00046 0.00094 0.00139 0.00225 D2 -3.14137 -0.00000 0.00010 0.00015 0.00025 -3.14112 D3 -3.14100 0.00000 0.00056 0.00127 0.00183 -3.13917 D4 -0.00004 0.00000 0.00020 0.00049 0.00069 0.00064 D5 3.14155 0.00000 0.00004 0.00002 0.00006 -3.14158 D6 0.00027 -0.00000 0.00017 0.00017 0.00034 0.00061 D7 0.00022 -0.00001 -0.00007 -0.00031 -0.00038 -0.00016 D8 -3.14105 -0.00001 0.00006 -0.00016 -0.00010 -3.14115 D9 -0.00042 0.00000 -0.00003 -0.00013 -0.00016 -0.00058 D10 3.14124 0.00001 -0.00014 -0.00028 -0.00042 3.14082 D11 -3.14145 -0.00000 0.00036 0.00102 0.00138 -3.14007 D12 0.00022 0.00000 0.00025 0.00088 0.00112 0.00134 D13 -3.14135 0.00000 0.00022 0.00076 0.00098 -3.14036 D14 -0.00006 0.00000 0.00010 0.00062 0.00072 0.00066 D15 -0.00031 0.00000 -0.00016 -0.00037 -0.00053 -0.00084 D16 3.14098 0.00000 -0.00028 -0.00051 -0.00080 3.14018 D17 3.14091 0.00001 -0.00047 -0.00076 -0.00123 3.13967 D18 0.00178 0.00001 0.00043 0.00166 0.00209 0.00388 D19 -0.00006 0.00000 -0.00011 0.00001 -0.00010 -0.00015 D20 -3.13918 0.00001 0.00079 0.00243 0.00323 -3.13595 D21 -3.14155 -0.00000 -0.00022 -0.00083 -0.00106 3.14058 D22 -0.00243 -0.00001 -0.00113 -0.00325 -0.00438 -0.00681 D23 -0.00003 -0.00001 -0.00011 -0.00069 -0.00080 -0.00083 D24 3.13909 -0.00001 -0.00102 -0.00311 -0.00413 3.13497 D25 3.14133 -0.00001 -0.00007 -0.00043 -0.00050 3.14083 D26 -0.00047 0.00001 -0.00020 -0.00058 -0.00077 -0.00124 D27 0.00006 -0.00001 0.00006 -0.00028 -0.00022 -0.00016 D28 3.14145 0.00001 -0.00007 -0.00043 -0.00049 3.14095 D29 -0.02920 -0.00010 -0.01377 -0.03766 -0.05140 -0.08060 D30 -3.12445 0.00018 0.00189 0.00797 0.00983 -3.11462 D31 3.11492 -0.00010 -0.01285 -0.03518 -0.04801 3.06691 D32 0.01967 0.00018 0.00281 0.01044 0.01323 0.03289 D33 3.14114 0.00000 -0.00040 -0.00059 -0.00099 3.14015 D34 -0.00064 0.00002 -0.00052 -0.00073 -0.00125 -0.00189 Item Value Threshold Converged? Maximum Force 0.000687 0.000450 NO RMS Force 0.000130 0.000300 YES Maximum Displacement 0.054230 0.001800 NO RMS Displacement 0.007279 0.001200 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 4.288474 0.000000 3 H 2.468001 4.960994 0.000000 4 H 4.963847 2.481574 4.314145 0.000000 5 H 4.719354 5.452186 2.444588 3.660381 0.000000 6 H 5.446710 4.727703 3.660626 2.442317 1.722485 7 H 3.393956 4.460947 5.777185 6.476226 7.731400 8 C 1.085199 3.393027 2.148060 3.878649 4.014405 9 C 3.399400 1.085745 3.875381 2.147591 4.499902 10 C 2.141851 3.872963 1.088038 3.413752 2.637450 11 C 3.875811 2.149488 3.413588 1.088037 3.336162 12 C 2.156545 2.145277 3.412080 3.412607 4.793605 13 C 3.410303 3.414409 2.164116 2.164983 2.078710 14 C 2.752858 2.646485 4.672226 4.619984 6.253928 15 N 4.557546 4.564856 2.656303 2.657319 1.006960 16 O 3.970399 2.536342 5.773596 4.904897 7.123685 17 O 2.438375 3.986736 4.803930 5.761428 6.780805 6 7 8 9 10 6 H 0.000000 7 H 7.948456 0.000000 8 C 4.502234 3.737477 0.000000 9 C 4.010847 4.332521 2.414870 0.000000 10 C 3.336095 5.121756 1.385779 2.787345 0.000000 11 C 2.635466 5.572489 2.790613 1.384161 2.426742 12 C 4.792728 3.173691 1.404907 1.404247 2.427271 13 C 2.078046 5.922124 2.429048 2.426527 1.411307 14 C 6.237401 1.866579 2.526782 2.472751 3.791961 15 N 1.006968 7.277598 3.682274 3.680040 2.418710 16 O 6.857859 2.245190 3.657422 2.861520 4.820345 17 O 7.071307 0.973431 2.774770 3.655926 4.160506 11 12 13 14 15 11 C 0.000000 12 C 2.427819 0.000000 13 C 1.411827 2.823832 0.000000 14 C 3.755957 1.471730 4.294844 0.000000 15 N 2.419073 4.195091 1.371271 5.666014 0.000000 16 O 4.244913 2.395073 5.079021 1.219061 6.425777 17 O 4.796028 2.368230 5.020424 1.361835 6.361816 16 17 16 O 0.000000 17 O 2.249072 0.000000 Framework group C1[X(C7H7NO2)] Deg. of freedom 45 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.549619 -2.120765 -0.000635 2 1 0 -0.494049 2.167349 0.000571 3 1 0 1.917931 -2.167832 -0.003840 4 1 0 1.987430 2.145751 0.001058 5 1 0 4.009998 -0.904601 0.055433 6 1 0 4.036743 0.817207 0.015231 7 1 0 -3.721215 -0.912496 0.002197 8 6 0 0.006047 -1.188621 -0.000783 9 6 0 0.046805 1.225905 -0.000775 10 6 0 1.391564 -1.215594 -0.001392 11 6 0 1.430884 1.210830 -0.000202 12 6 0 -0.691056 0.031137 -0.000560 13 6 0 2.132409 -0.014371 -0.001019 14 6 0 -2.160590 0.111498 0.000629 15 7 0 3.503480 -0.036644 -0.008269 16 8 0 -2.813454 1.141001 0.001626 17 8 0 -2.767540 -1.107602 -0.000066 --------------------------------------------------------------------- Rotational constants (GHZ): 3.8315609 0.7901179 0.6550473 164 basis functions, 308 primitive gaussians, 164 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 486.8085405681 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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) (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) = -476.178074841 A.U. after 11 cycles Convg = 0.5825D-08 -V/T = 2.0093 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001857690 RMS 0.000320976 Step number 11 out of a maximum of 86 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 2.24D+00 RLast= 7.29D-02 DXMaxT set to 6.00D-01 Eigenvalues --- -0.02790 0.00353 0.01869 0.01916 0.01954 Eigenvalues --- 0.01970 0.01978 0.01984 0.01995 0.02133 Eigenvalues --- 0.02144 0.02268 0.03941 0.06781 0.12856 Eigenvalues --- 0.15925 0.15997 0.16002 0.16008 0.16024 Eigenvalues --- 0.16353 0.20032 0.22292 0.23081 0.24703 Eigenvalues --- 0.25041 0.25335 0.28345 0.29887 0.38678 Eigenvalues --- 0.40153 0.40587 0.43243 0.43752 0.43761 Eigenvalues --- 0.43784 0.43878 0.44473 0.44725 0.47890 Eigenvalues --- 0.58687 0.60967 0.62854 0.73420 1.00104 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvalue 1 out of range, new value = 0.027897 Eigenvector: 1 R1 -0.05977 R2 -0.05312 R3 -0.05726 R4 -0.05707 R5 -0.03194 R6 -0.03138 R7 0.01495 R8 0.03279 R9 -0.01195 R10 0.02783 R11 0.00634 R12 -0.01144 R13 0.00108 R14 0.04541 R15 0.01798 R16 -0.03805 R17 0.16438 A1 -0.01725 A2 0.03217 A3 -0.01493 A4 -0.02220 A5 0.03532 A6 -0.01310 A7 -0.00877 A8 0.00714 A9 0.00163 A10 0.00049 A11 0.00442 A12 -0.00491 A13 0.02093 A14 -0.00566 A15 -0.01528 A16 0.01037 A17 -0.01468 A18 0.00413 A19 0.00021 A20 -0.02018 A21 0.01998 A22 -0.00326 A23 -0.02293 A24 -0.04830 A25 0.15324 D1 0.00063 D2 0.00301 D3 -0.01071 D4 -0.00834 D5 -0.00017 D6 0.00320 D7 0.01114 D8 0.01452 D9 -0.00699 D10 0.00394 D11 -0.01887 D12 -0.00794 D13 -0.01457 D14 -0.01779 D15 -0.00299 D16 -0.00621 D17 -0.00028 D18 0.03313 D19 -0.00263 D20 0.03079 D21 0.02155 D22 -0.01193 D23 0.01070 D24 -0.02278 D25 -0.00449 D26 0.00557 D27 -0.00113 D28 0.00894 D29 -0.20119 D30 0.63262 D31 -0.16706 D32 0.66675 D33 0.02482 D34 0.03439 Cosine: 0.908 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 1.32178 -0.32178 Cosine: 0.908 > 0.500 Length: 1.399 GDIIS step was calculated using 2 of the last 11 vectors. Iteration 1 RMS(Cart)= 0.01242951 RMS(Int)= 0.00022932 Iteration 2 RMS(Cart)= 0.00022439 RMS(Int)= 0.00005210 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00005210 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05073 -0.00034 0.00030 -0.00717 -0.00687 2.04386 R2 2.05176 -0.00028 0.00026 -0.00627 -0.00601 2.04575 R3 2.05609 -0.00029 0.00027 -0.00672 -0.00645 2.04964 R4 2.05609 -0.00029 0.00027 -0.00671 -0.00644 2.04965 R5 1.90288 -0.00019 0.00021 -0.00385 -0.00364 1.89924 R6 1.90289 -0.00017 0.00021 -0.00377 -0.00356 1.89934 R7 1.83952 0.00114 -0.00025 0.00373 0.00348 1.84300 R8 2.61874 0.00022 -0.00016 0.00403 0.00387 2.62261 R9 2.65489 -0.00014 0.00012 -0.00187 -0.00176 2.65313 R10 2.61569 0.00017 -0.00009 0.00320 0.00311 2.61880 R11 2.65364 0.00016 -0.00007 0.00103 0.00097 2.65461 R12 2.66698 0.00001 0.00002 -0.00122 -0.00120 2.66578 R13 2.66797 -0.00001 -0.00004 0.00025 0.00021 2.66817 R14 2.78117 0.00088 -0.00044 0.00756 0.00712 2.78829 R15 2.59133 0.00003 0.00015 0.00147 0.00161 2.59294 R16 2.30369 -0.00070 0.00034 -0.00583 -0.00549 2.29820 R17 2.57349 0.00186 -0.00108 0.02278 0.02170 2.59520 A1 2.08889 0.00002 0.00006 -0.00168 -0.00162 2.08727 A2 2.08483 0.00011 -0.00020 0.00405 0.00386 2.08868 A3 2.10947 -0.00013 0.00013 -0.00237 -0.00224 2.10723 A4 2.10314 0.00001 0.00010 -0.00223 -0.00213 2.10101 A5 2.06689 0.00004 -0.00015 0.00389 0.00374 2.07063 A6 2.11315 -0.00005 0.00005 -0.00165 -0.00160 2.11155 A7 2.09523 -0.00001 0.00006 -0.00097 -0.00092 2.09431 A8 2.08399 -0.00001 -0.00005 0.00073 0.00068 2.08467 A9 2.10397 0.00002 -0.00001 0.00024 0.00023 2.10420 A10 2.09685 0.00008 -0.00007 0.00067 0.00060 2.09745 A11 2.08463 0.00002 -0.00002 0.00041 0.00039 2.08502 A12 2.10170 -0.00010 0.00010 -0.00109 -0.00099 2.10071 A13 2.06914 0.00015 -0.00017 0.00319 0.00302 2.07216 A14 2.14463 -0.00000 -0.00002 -0.00038 -0.00040 2.14423 A15 2.06941 -0.00015 0.00019 -0.00280 -0.00261 2.06680 A16 2.06894 0.00011 -0.00010 0.00168 0.00157 2.07051 A17 2.10718 -0.00004 0.00000 -0.00155 -0.00155 2.10563 A18 2.10705 -0.00008 0.00010 -0.00012 -0.00002 2.10702 A19 2.19058 -0.00028 -0.00005 0.00016 0.00010 2.19069 A20 1.97811 -0.00007 0.00028 -0.00381 -0.00353 1.97458 A21 2.11450 0.00034 -0.00023 0.00365 0.00342 2.11792 A22 2.05221 -0.00000 -0.00044 0.00188 0.00118 2.05339 A23 2.11368 -0.00003 -0.00036 -0.00016 -0.00078 2.11290 A24 2.11250 -0.00002 -0.00046 -0.00229 -0.00301 2.10950 A25 1.83094 0.00060 -0.00062 0.01800 0.01738 1.84832 D1 0.00225 -0.00001 0.00045 -0.00202 -0.00157 0.00068 D2 -3.14112 -0.00000 0.00008 -0.00026 -0.00019 -3.14131 D3 -3.13917 -0.00000 0.00059 -0.00305 -0.00246 3.14156 D4 0.00064 0.00001 0.00022 -0.00130 -0.00108 -0.00043 D5 -3.14158 0.00000 0.00002 -0.00006 -0.00004 3.14157 D6 0.00061 0.00000 0.00011 -0.00022 -0.00012 0.00050 D7 -0.00016 -0.00001 -0.00012 0.00097 0.00085 0.00069 D8 -3.14115 -0.00001 -0.00003 0.00081 0.00077 -3.14038 D9 -0.00058 0.00000 -0.00005 -0.00031 -0.00037 -0.00095 D10 3.14082 0.00001 -0.00014 0.00115 0.00101 -3.14135 D11 -3.14007 -0.00001 0.00044 -0.00330 -0.00286 3.14026 D12 0.00134 0.00001 0.00036 -0.00184 -0.00148 -0.00014 D13 -3.14036 -0.00001 0.00032 -0.00232 -0.00201 3.14081 D14 0.00066 -0.00000 0.00023 -0.00216 -0.00193 -0.00128 D15 -0.00084 0.00000 -0.00017 0.00060 0.00043 -0.00041 D16 3.14018 0.00000 -0.00026 0.00076 0.00051 3.14069 D17 3.13967 0.00001 -0.00040 0.00180 0.00140 3.14108 D18 0.00388 0.00002 0.00067 0.00064 0.00131 0.00518 D19 -0.00015 0.00000 -0.00003 0.00006 0.00003 -0.00012 D20 -3.13595 0.00001 0.00104 -0.00110 -0.00006 -3.13601 D21 3.14058 0.00001 -0.00034 0.00295 0.00260 -3.14001 D22 -0.00681 -0.00000 -0.00141 0.00410 0.00269 -0.00412 D23 -0.00083 -0.00001 -0.00026 0.00150 0.00124 0.00041 D24 3.13497 -0.00002 -0.00133 0.00265 0.00133 3.13629 D25 3.14083 -0.00002 -0.00016 -0.00003 -0.00019 3.14065 D26 -0.00124 0.00002 -0.00025 0.00145 0.00120 -0.00004 D27 -0.00016 -0.00002 -0.00007 -0.00020 -0.00027 -0.00043 D28 3.14095 0.00002 -0.00016 0.00128 0.00112 -3.14111 D29 -0.08060 -0.00013 -0.01654 0.04247 0.02594 -0.05466 D30 -3.11462 0.00051 0.00316 0.04870 0.05185 -3.06277 D31 3.06691 -0.00012 -0.01545 0.04127 0.02584 3.09275 D32 0.03289 0.00052 0.00426 0.04750 0.05174 0.08464 D33 3.14015 0.00002 -0.00032 0.00387 0.00355 -3.13949 D34 -0.00189 0.00005 -0.00040 0.00527 0.00487 0.00297 Item Value Threshold Converged? Maximum Force 0.001858 0.000450 NO RMS Force 0.000321 0.000300 NO Maximum Displacement 0.074419 0.001800 NO RMS Displacement 0.012435 0.001200 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 4.286883 0.000000 3 H 2.464151 4.955779 0.000000 4 H 4.959450 2.478461 4.308642 0.000000 5 H 4.713697 5.448625 2.440599 3.658761 0.000000 6 H 5.440189 4.724449 3.654482 2.442664 1.719843 7 H 3.395591 4.490363 5.779313 6.497908 7.739611 8 C 1.081563 3.392602 2.146512 3.877888 4.013320 9 C 3.398791 1.082563 3.873314 2.146607 4.499837 10 C 2.139694 3.871160 1.084624 3.411027 2.634004 11 C 3.874821 2.147039 3.411089 1.084630 3.335343 12 C 2.155080 2.145462 3.408170 3.410648 4.790720 13 C 3.407380 3.411510 2.161157 2.162520 2.077455 14 C 2.756234 2.648719 4.672760 4.620751 6.254944 15 N 4.554557 4.563126 2.653710 2.656873 1.005034 16 O 3.970740 2.539281 5.770741 4.904600 7.122135 17 O 2.440505 3.999416 4.804615 5.769939 6.783666 6 7 8 9 10 6 H 0.000000 7 H 7.962312 0.000000 8 C 4.500495 3.744476 0.000000 9 C 4.010560 4.355904 2.416672 0.000000 10 C 3.331706 5.131158 1.387825 2.788691 0.000000 11 C 2.634041 5.594488 2.793259 1.385807 2.427424 12 C 4.789649 3.193048 1.403977 1.404758 2.426695 13 C 2.075559 5.936616 2.430429 2.427357 1.410670 14 C 6.237852 1.889723 2.529027 2.474531 3.795569 15 N 1.005086 7.291856 3.683933 3.682017 2.417826 16 O 6.856541 2.275428 3.656662 2.861120 4.820749 17 O 7.076029 0.975273 2.778016 3.666548 4.165818 11 12 13 14 15 11 C 0.000000 12 C 2.428597 0.000000 13 C 1.411937 2.822662 0.000000 14 C 3.759449 1.475499 4.297392 0.000000 15 N 2.419890 4.194775 1.372124 5.669429 0.000000 16 O 4.246135 2.396053 5.078832 1.216155 6.426697 17 O 4.806695 2.378107 5.027253 1.373319 6.368744 16 17 16 O 0.000000 17 O 2.258935 0.000000 Framework group C1[X(C7H7NO2)] Deg. of freedom 45 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.548821 -2.117350 -0.000669 2 1 0 -0.487379 2.169092 -0.002345 3 1 0 1.914859 -2.165536 -0.001618 4 1 0 1.990937 2.142434 -0.004164 5 1 0 4.007546 -0.910171 0.033633 6 1 0 4.036719 0.809239 0.058925 7 1 0 -3.731955 -0.935111 0.000991 8 6 0 0.003988 -1.187738 -0.001282 9 6 0 0.048598 1.228523 -0.001802 10 6 0 1.391535 -1.215514 -0.001455 11 6 0 1.434301 1.211533 -0.002319 12 6 0 -0.689255 0.033149 -0.001025 13 6 0 2.132988 -0.015415 -0.001901 14 6 0 -2.162356 0.117225 0.000672 15 7 0 3.504859 -0.040912 -0.008657 16 8 0 -2.811322 1.145756 0.001903 17 8 0 -2.773017 -1.112855 0.001912 --------------------------------------------------------------------- Rotational constants (GHZ): 3.8182170 0.7892579 0.6540682 164 basis functions, 308 primitive gaussians, 164 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 486.3954181528 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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) (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) = -476.177987946 A.U. after 11 cycles Convg = 0.9811D-08 -V/T = 2.0093 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.006598055 RMS 0.001061127 Step number 12 out of a maximum of 86 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test=-5.02D-01 RLast= 8.94D-02 DXMaxT set to 3.00D-01 Eigenvalues --- 0.00128 0.01873 0.01916 0.01954 0.01970 Eigenvalues --- 0.01977 0.01988 0.01996 0.02133 0.02150 Eigenvalues --- 0.02268 0.03942 0.04037 0.06876 0.15736 Eigenvalues --- 0.15997 0.16001 0.16007 0.16011 0.16040 Eigenvalues --- 0.17675 0.22069 0.22886 0.23537 0.24829 Eigenvalues --- 0.25128 0.25891 0.30180 0.39825 0.40209 Eigenvalues --- 0.41056 0.43253 0.43745 0.43752 0.43787 Eigenvalues --- 0.43853 0.44475 0.44704 0.47568 0.59030 Eigenvalues --- 0.60967 0.62918 0.72473 1.00019 1.61204 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 0.29801 0.70199 Cosine: 0.989 > 0.970 Length: 1.011 GDIIS step was calculated using 2 of the last 12 vectors. Iteration 1 RMS(Cart)= 0.03206338 RMS(Int)= 0.00317899 Iteration 2 RMS(Cart)= 0.00296905 RMS(Int)= 0.00097554 Iteration 3 RMS(Cart)= 0.00001923 RMS(Int)= 0.00097534 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00097534 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.04386 0.00210 0.00482 -0.00179 0.00303 2.04689 R2 2.04575 0.00187 0.00422 -0.00139 0.00283 2.04858 R3 2.04964 0.00201 0.00453 -0.00158 0.00295 2.05259 R4 2.04965 0.00199 0.00452 -0.00153 0.00298 2.05264 R5 1.89924 0.00156 0.00255 -0.00097 0.00158 1.90082 R6 1.89934 0.00159 0.00250 -0.00088 0.00162 1.90096 R7 1.84300 -0.00122 -0.00244 -0.00162 -0.00406 1.83894 R8 2.62261 -0.00123 -0.00271 0.00028 -0.00243 2.62017 R9 2.65313 0.00018 0.00123 0.00015 0.00139 2.65452 R10 2.61880 -0.00116 -0.00218 0.00044 -0.00174 2.61705 R11 2.65461 -0.00045 -0.00068 0.00082 0.00014 2.65475 R12 2.66578 0.00026 0.00084 0.00018 0.00102 2.66681 R13 2.66817 -0.00015 -0.00015 -0.00016 -0.00030 2.66787 R14 2.78829 -0.00149 -0.00500 -0.00241 -0.00741 2.78088 R15 2.59294 -0.00023 -0.00113 -0.00004 -0.00117 2.59177 R16 2.29820 0.00138 0.00385 -0.00297 0.00089 2.29909 R17 2.59520 -0.00660 -0.01523 0.01457 -0.00066 2.59453 A1 2.08727 0.00023 0.00114 0.00029 0.00143 2.08870 A2 2.08868 -0.00038 -0.00271 0.00020 -0.00251 2.08617 A3 2.10723 0.00015 0.00157 -0.00048 0.00108 2.10831 A4 2.10101 0.00020 0.00150 -0.00110 0.00039 2.10139 A5 2.07063 -0.00037 -0.00262 0.00087 -0.00177 2.06886 A6 2.11155 0.00017 0.00112 0.00023 0.00134 2.11289 A7 2.09431 0.00008 0.00064 -0.00054 0.00010 2.09441 A8 2.08467 0.00002 -0.00048 0.00012 -0.00036 2.08430 A9 2.10420 -0.00010 -0.00016 0.00042 0.00026 2.10446 A10 2.09745 -0.00007 -0.00042 0.00006 -0.00036 2.09709 A11 2.08502 -0.00001 -0.00027 0.00038 0.00011 2.08513 A12 2.10071 0.00008 0.00070 -0.00044 0.00026 2.10097 A13 2.07216 -0.00017 -0.00212 0.00004 -0.00208 2.07008 A14 2.14423 0.00013 0.00028 0.00030 0.00059 2.14482 A15 2.06680 0.00003 0.00183 -0.00034 0.00149 2.06829 A16 2.07051 -0.00013 -0.00111 0.00023 -0.00089 2.06963 A17 2.10563 0.00037 0.00109 -0.00021 0.00086 2.10650 A18 2.10702 -0.00024 0.00002 -0.00006 -0.00006 2.10696 A19 2.19069 0.00070 -0.00007 0.00363 0.00355 2.19424 A20 1.97458 -0.00070 0.00247 -0.00113 0.00134 1.97592 A21 2.11792 0.00000 -0.00240 -0.00249 -0.00490 2.11302 A22 2.05339 -0.00020 -0.00083 -0.00710 -0.01294 2.04045 A23 2.11290 -0.00016 0.00055 -0.00780 -0.01202 2.10088 A24 2.10950 0.00028 0.00211 -0.00805 -0.01071 2.09878 A25 1.84832 -0.00313 -0.01220 -0.00052 -0.01272 1.83560 D1 0.00068 0.00001 0.00110 0.00407 0.00517 0.00585 D2 -3.14131 -0.00000 0.00013 0.00108 0.00120 -3.14010 D3 3.14156 -0.00001 0.00173 0.00861 0.01034 -3.13129 D4 -0.00043 -0.00002 0.00076 0.00562 0.00638 0.00594 D5 3.14157 -0.00001 0.00003 0.00198 0.00200 -3.13962 D6 0.00050 -0.00001 0.00008 0.00305 0.00313 0.00363 D7 0.00069 0.00001 -0.00060 -0.00257 -0.00317 -0.00247 D8 -3.14038 0.00001 -0.00054 -0.00149 -0.00204 3.14077 D9 -0.00095 -0.00002 0.00026 -0.00011 0.00015 -0.00080 D10 -3.14135 -0.00002 -0.00071 -0.00117 -0.00189 3.13995 D11 3.14026 -0.00001 0.00201 0.00876 0.01076 -3.13216 D12 -0.00014 -0.00001 0.00104 0.00769 0.00873 0.00859 D13 3.14081 0.00001 0.00141 0.00461 0.00602 -3.13635 D14 -0.00128 0.00001 0.00136 0.00359 0.00494 0.00366 D15 -0.00041 0.00001 -0.00030 -0.00410 -0.00441 -0.00481 D16 3.14069 0.00001 -0.00036 -0.00513 -0.00548 3.13520 D17 3.14108 0.00000 -0.00098 -0.00502 -0.00601 3.13507 D18 0.00518 0.00006 -0.00092 0.00432 0.00340 0.00858 D19 -0.00012 0.00002 -0.00002 -0.00205 -0.00207 -0.00219 D20 -3.13601 0.00007 0.00004 0.00730 0.00734 -3.12867 D21 -3.14001 0.00000 -0.00183 -0.00562 -0.00745 3.13573 D22 -0.00412 -0.00005 -0.00189 -0.01497 -0.01686 -0.02097 D23 0.00041 -0.00000 -0.00087 -0.00456 -0.00543 -0.00502 D24 3.13629 -0.00005 -0.00093 -0.01391 -0.01484 3.12146 D25 3.14065 0.00003 0.00013 -0.00724 -0.00711 3.13353 D26 -0.00004 -0.00002 -0.00084 -0.00360 -0.00445 -0.00448 D27 -0.00043 0.00003 0.00019 -0.00617 -0.00598 -0.00641 D28 -3.14111 -0.00002 -0.00079 -0.00253 -0.00332 3.13876 D29 -0.05466 -0.00054 -0.01821 -0.18885 -0.20640 -0.26106 D30 -3.06277 0.00022 -0.03640 0.01779 -0.01927 -3.08204 D31 3.09275 -0.00048 -0.01814 -0.17931 -0.19679 2.89596 D32 0.08464 0.00028 -0.03632 0.02733 -0.00965 0.07498 D33 -3.13949 -0.00002 -0.00249 -0.00320 -0.00568 3.13802 D34 0.00297 -0.00007 -0.00342 0.00026 -0.00316 -0.00018 Item Value Threshold Converged? Maximum Force 0.006598 0.000450 NO RMS Force 0.001061 0.000300 NO Maximum Displacement 0.242287 0.001800 NO RMS Displacement 0.032698 0.001200 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 4.287570 0.000000 3 H 2.465878 4.957685 0.000000 4 H 4.961663 2.479110 4.311391 0.000000 5 H 4.717485 5.435219 2.453805 3.643224 0.000000 6 H 5.438147 4.713695 3.656720 2.430470 1.714518 7 H 3.392555 4.476250 5.776008 6.486432 7.728083 8 C 1.083167 3.392975 2.146708 3.878498 4.011368 9 C 3.398890 1.084062 3.873732 2.146866 4.487117 10 C 2.140732 3.871526 1.086183 3.412459 2.636866 11 C 3.875470 2.147687 3.412208 1.086209 3.322055 12 C 2.155521 2.145652 3.409860 3.411965 4.784325 13 C 3.409068 3.412324 2.162703 2.163742 2.070706 14 C 2.753306 2.647026 4.670557 4.618756 6.244288 15 N 4.556081 4.563063 2.655142 2.657129 1.005871 16 O 3.968536 2.540940 5.771024 4.906497 7.112096 17 O 2.437502 3.997848 4.803128 5.768777 6.777841 6 7 8 9 10 6 H 0.000000 7 H 7.945572 0.000000 8 C 4.494905 3.739423 0.000000 9 C 3.999533 4.343869 2.415877 0.000000 10 C 3.329546 5.124648 1.386537 2.787573 0.000000 11 C 2.623379 5.582910 2.792304 1.384884 2.427114 12 C 4.782380 3.182045 1.404711 1.404832 2.426961 13 C 2.069558 5.928229 2.429962 2.426601 1.411213 14 C 6.226384 1.879191 2.526600 2.472295 3.791926 15 N 1.005943 7.283264 3.683026 3.680459 2.418357 16 O 6.847731 2.257831 3.656254 2.862970 4.819924 17 O 7.067192 0.973124 2.776705 3.664838 4.163216 11 12 13 14 15 11 C 0.000000 12 C 2.428780 0.000000 13 C 1.411778 2.823648 0.000000 14 C 3.756257 1.471576 4.294469 0.000000 15 N 2.419172 4.195065 1.371503 5.665801 0.000000 16 O 4.247015 2.395048 5.079494 1.216626 6.426702 17 O 4.804317 2.375544 5.025418 1.372968 6.366339 16 17 16 O 0.000000 17 O 2.255927 0.000000 Framework group C1[X(C7H7NO2)] Deg. of freedom 45 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.551436 -2.117758 -0.001454 2 1 0 -0.487274 2.169331 -0.000705 3 1 0 1.913895 -2.168046 -0.014370 4 1 0 1.991681 2.142593 0.006573 5 1 0 4.000122 -0.891756 0.185385 6 1 0 4.027709 0.815480 0.029965 7 1 0 -3.725803 -0.920768 0.005059 8 6 0 0.004062 -1.187881 -0.001409 9 6 0 0.049614 1.227564 -0.004855 10 6 0 1.390298 -1.216435 -0.005577 11 6 0 1.434383 1.210273 -0.000383 12 6 0 -0.690161 0.033294 -0.002497 13 6 0 2.133048 -0.016501 -0.003787 14 6 0 -2.159335 0.117269 0.000763 15 7 0 3.504180 -0.041852 -0.023138 16 8 0 -2.812105 1.143923 0.007970 17 8 0 -2.771596 -1.111623 -0.000722 --------------------------------------------------------------------- Rotational constants (GHZ): 3.8222812 0.7897939 0.6546201 164 basis functions, 308 primitive gaussians, 164 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 486.5831611498 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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) (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) = -476.178137435 A.U. after 12 cycles Convg = 0.8652D-08 -V/T = 2.0093 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.005571976 RMS 0.000840886 Step number 13 out of a maximum of 86 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.16D+00 RLast= 2.90D-01 DXMaxT set to 4.24D-01 Eigenvalues --- 0.00073 0.01861 0.01915 0.01952 0.01963 Eigenvalues --- 0.01970 0.01977 0.01992 0.02076 0.02149 Eigenvalues --- 0.02267 0.02472 0.03949 0.06749 0.12491 Eigenvalues --- 0.15981 0.15996 0.16004 0.16008 0.16090 Eigenvalues --- 0.18006 0.20602 0.22270 0.22951 0.24525 Eigenvalues --- 0.24730 0.25255 0.26856 0.32893 0.39986 Eigenvalues --- 0.40184 0.43224 0.43553 0.43752 0.43784 Eigenvalues --- 0.43793 0.44341 0.44701 0.47546 0.52658 Eigenvalues --- 0.57274 0.60967 0.66304 0.73584 1.00154 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Cosine: 0.278 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 7 Iteration 1 RMS(Cart)= 0.02987239 RMS(Int)= 0.00594871 Iteration 2 RMS(Cart)= 0.00551271 RMS(Int)= 0.00292199 Iteration 3 RMS(Cart)= 0.00009962 RMS(Int)= 0.00292037 Iteration 4 RMS(Cart)= 0.00000150 RMS(Int)= 0.00292037 Iteration 5 RMS(Cart)= 0.00000003 RMS(Int)= 0.00292037 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.04689 0.00100 0.00000 0.00165 0.00165 2.04854 R2 2.04858 0.00088 0.00000 0.00163 0.00163 2.05021 R3 2.05259 0.00093 0.00000 0.00218 0.00218 2.05477 R4 2.05264 0.00094 0.00000 0.00217 0.00217 2.05480 R5 1.90082 0.00145 0.00000 0.00321 0.00321 1.90403 R6 1.90096 0.00144 0.00000 0.00341 0.00341 1.90437 R7 1.83894 0.00108 0.00000 0.00823 0.00823 1.84716 R8 2.62017 -0.00032 0.00000 0.00097 0.00097 2.62114 R9 2.65452 -0.00007 0.00000 -0.00001 -0.00001 2.65451 R10 2.61705 -0.00027 0.00000 0.00069 0.00069 2.61774 R11 2.65475 -0.00047 0.00000 0.00029 0.00028 2.65503 R12 2.66681 -0.00020 0.00000 -0.00093 -0.00092 2.66588 R13 2.66787 -0.00010 0.00000 -0.00055 -0.00055 2.66733 R14 2.78088 0.00063 0.00000 0.00615 0.00615 2.78702 R15 2.59177 0.00210 0.00000 0.00417 0.00417 2.59594 R16 2.29909 0.00124 0.00000 -0.00211 -0.00211 2.29698 R17 2.59453 -0.00557 0.00000 0.00582 0.00582 2.60036 A1 2.08870 0.00010 0.00000 0.00228 0.00228 2.09097 A2 2.08617 -0.00010 0.00000 -0.00091 -0.00091 2.08525 A3 2.10831 -0.00000 0.00000 -0.00136 -0.00136 2.10696 A4 2.10139 0.00027 0.00000 0.00413 0.00411 2.10550 A5 2.06886 -0.00012 0.00000 -0.00313 -0.00315 2.06571 A6 2.11289 -0.00015 0.00000 -0.00111 -0.00113 2.11175 A7 2.09441 0.00012 0.00000 0.00246 0.00246 2.09687 A8 2.08430 -0.00006 0.00000 -0.00210 -0.00211 2.08220 A9 2.10446 -0.00005 0.00000 -0.00037 -0.00036 2.10410 A10 2.09709 -0.00006 0.00000 0.00175 0.00174 2.09883 A11 2.08513 -0.00008 0.00000 -0.00108 -0.00109 2.08404 A12 2.10097 0.00014 0.00000 -0.00066 -0.00065 2.10032 A13 2.07008 0.00013 0.00000 0.00179 0.00179 2.07187 A14 2.14482 -0.00003 0.00000 -0.00018 -0.00018 2.14463 A15 2.06829 -0.00010 0.00000 -0.00161 -0.00161 2.06669 A16 2.06963 -0.00007 0.00000 0.00165 0.00162 2.07125 A17 2.10650 -0.00014 0.00000 -0.00211 -0.00216 2.10433 A18 2.10696 0.00021 0.00000 0.00023 0.00018 2.10714 A19 2.19424 -0.00020 0.00000 -0.00269 -0.00270 2.19154 A20 1.97592 -0.00057 0.00000 -0.00094 -0.00095 1.97497 A21 2.11302 0.00077 0.00000 0.00362 0.00362 2.11664 A22 2.04045 -0.00014 0.00000 -0.02915 -0.04492 1.99553 A23 2.10088 0.00002 0.00000 -0.02722 -0.04019 2.06069 A24 2.09878 -0.00030 0.00000 -0.02912 -0.04210 2.05668 A25 1.83560 -0.00095 0.00000 0.00884 0.00884 1.84444 D1 0.00585 -0.00001 0.00000 0.00501 0.00501 0.01087 D2 -3.14010 -0.00002 0.00000 0.00366 0.00367 -3.13644 D3 -3.13129 -0.00005 0.00000 0.00311 0.00312 -3.12817 D4 0.00594 -0.00006 0.00000 0.00176 0.00177 0.00771 D5 -3.13962 -0.00002 0.00000 -0.00013 -0.00013 -3.13975 D6 0.00363 -0.00002 0.00000 -0.00146 -0.00146 0.00217 D7 -0.00247 0.00002 0.00000 0.00177 0.00177 -0.00070 D8 3.14077 0.00002 0.00000 0.00045 0.00044 3.14121 D9 -0.00080 -0.00001 0.00000 -0.00260 -0.00262 -0.00343 D10 3.13995 0.00002 0.00000 -0.00360 -0.00363 3.13631 D11 -3.13216 -0.00011 0.00000 0.01020 0.01019 -3.12196 D12 0.00859 -0.00008 0.00000 0.00919 0.00918 0.01778 D13 -3.13635 -0.00005 0.00000 0.00525 0.00522 -3.13114 D14 0.00366 -0.00005 0.00000 0.00651 0.00649 0.01015 D15 -0.00481 0.00005 0.00000 -0.00727 -0.00727 -0.01209 D16 3.13520 0.00005 0.00000 -0.00601 -0.00600 3.12920 D17 3.13507 0.00002 0.00000 -0.00130 -0.00129 3.13378 D18 0.00858 0.00010 0.00000 0.01608 0.01608 0.02466 D19 -0.00219 0.00003 0.00000 0.00003 0.00003 -0.00215 D20 -3.12867 0.00011 0.00000 0.01741 0.01740 -3.11127 D21 3.13573 0.00007 0.00000 -0.00647 -0.00647 3.12926 D22 -0.02097 -0.00002 0.00000 -0.02387 -0.02389 -0.04487 D23 -0.00502 0.00004 0.00000 -0.00547 -0.00547 -0.01050 D24 3.12146 -0.00005 0.00000 -0.02288 -0.02289 3.09856 D25 3.13353 0.00015 0.00000 -0.00425 -0.00424 3.12929 D26 -0.00448 -0.00007 0.00000 0.00031 0.00030 -0.00418 D27 -0.00641 0.00015 0.00000 -0.00557 -0.00557 -0.01198 D28 3.13876 -0.00007 0.00000 -0.00102 -0.00102 3.13773 D29 -0.26106 -0.00005 0.00000 -0.23171 -0.22774 -0.48880 D30 -3.08204 0.00147 0.00000 0.08267 0.07872 -3.00332 D31 2.89596 0.00004 0.00000 -0.21397 -0.21002 2.68594 D32 0.07498 0.00156 0.00000 0.10041 0.09644 0.17142 D33 3.13802 0.00014 0.00000 -0.00304 -0.00304 3.13497 D34 -0.00018 -0.00007 0.00000 0.00129 0.00130 0.00111 Item Value Threshold Converged? Maximum Force 0.005572 0.000450 NO RMS Force 0.000841 0.000300 NO Maximum Displacement 0.222746 0.001800 NO RMS Displacement 0.033619 0.001200 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 4.287244 0.000000 3 H 2.471870 4.960486 0.000000 4 H 4.964806 2.485967 4.311268 0.000000 5 H 4.716713 5.399563 2.472142 3.600452 0.000000 6 H 5.421152 4.685114 3.647166 2.396910 1.693393 7 H 3.395886 4.486025 5.786542 6.501566 7.717876 8 C 1.084041 3.393532 2.149618 3.880786 4.000949 9 C 3.400413 1.084926 3.875731 2.149199 4.453753 10 C 2.143301 3.873182 1.087338 3.413256 2.634308 11 C 3.877521 2.151207 3.412668 1.087355 3.286328 12 C 2.155672 2.144523 3.411612 3.413537 4.759121 13 C 3.410531 3.414371 2.161913 2.163752 2.050569 14 C 2.754574 2.644303 4.676080 4.622745 6.221445 15 N 4.558594 4.568012 2.652035 2.658060 1.007571 16 O 3.968514 2.534099 5.773657 4.906774 7.079520 17 O 2.437914 3.998162 4.809509 5.774830 6.764040 6 7 8 9 10 6 H 0.000000 7 H 7.929386 0.000000 8 C 4.473618 3.747908 0.000000 9 C 3.968537 4.357008 2.417280 0.000000 10 C 3.313061 5.133750 1.387049 2.788450 0.000000 11 C 2.591866 5.595567 2.793488 1.385249 2.427613 12 C 4.753521 3.194668 1.404704 1.404981 2.426464 13 C 2.048320 5.938040 2.429734 2.426212 1.410726 14 C 6.199500 1.891019 2.529346 2.474058 3.794804 15 N 1.007749 7.294459 3.683937 3.682172 2.418351 16 O 6.814799 2.273327 3.656688 2.861042 4.819843 17 O 7.044704 0.977478 2.779851 3.668930 4.166875 11 12 13 14 15 11 C 0.000000 12 C 2.428447 0.000000 13 C 1.411489 2.821842 0.000000 14 C 3.758453 1.474828 4.295882 0.000000 15 N 2.420955 4.195153 1.373712 5.669101 0.000000 16 O 4.245391 2.395405 5.077366 1.215509 6.426582 17 O 4.808520 2.380090 5.028234 1.376050 6.370641 16 17 16 O 0.000000 17 O 2.260001 0.000000 Framework group C1[X(C7H7NO2)] Deg. of freedom 45 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.554560 -2.118406 -0.001656 2 1 0 -0.488360 2.168326 -0.000027 3 1 0 1.916690 -2.170072 -0.021570 4 1 0 1.997407 2.140292 0.014296 5 1 0 3.975669 -0.850349 0.339569 6 1 0 3.998671 0.822755 0.079236 7 1 0 -3.734802 -0.927627 0.010534 8 6 0 0.003931 -1.189306 -0.003934 9 6 0 0.051828 1.227492 -0.009662 10 6 0 1.390661 -1.218520 -0.009376 11 6 0 1.436914 1.208634 0.000065 12 6 0 -0.688061 0.033126 -0.004418 13 6 0 2.133298 -0.019093 -0.006139 14 6 0 -2.160336 0.119708 0.000738 15 7 0 3.506102 -0.047246 -0.047382 16 8 0 -2.808028 1.148210 0.012732 17 8 0 -2.774828 -1.111516 0.000724 --------------------------------------------------------------------- Rotational constants (GHZ): 3.8142669 0.7897464 0.6545402 164 basis functions, 308 primitive gaussians, 164 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 486.4107599825 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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) (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) = -476.178329242 A.U. after 13 cycles Convg = 0.2891D-08 -V/T = 2.0093 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.008458672 RMS 0.001479060 Step number 14 out of a maximum of 86 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 5.08D+00 RLast= 3.46D-01 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00260 0.01853 0.01876 0.01916 0.01953 Eigenvalues --- 0.01973 0.01976 0.01990 0.02007 0.02150 Eigenvalues --- 0.02233 0.02271 0.03951 0.06795 0.12889 Eigenvalues --- 0.15964 0.15988 0.15999 0.16009 0.16120 Eigenvalues --- 0.17950 0.21542 0.22303 0.22973 0.24084 Eigenvalues --- 0.24723 0.25278 0.26984 0.32536 0.39949 Eigenvalues --- 0.40188 0.43191 0.43442 0.43753 0.43782 Eigenvalues --- 0.43793 0.44390 0.44697 0.47321 0.52676 Eigenvalues --- 0.56837 0.60967 0.66923 1.00026 1.11526 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Cosine: 0.122 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 7 Iteration 1 RMS(Cart)= 0.00824304 RMS(Int)= 0.00011939 Iteration 2 RMS(Cart)= 0.00012087 RMS(Int)= 0.00000329 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000329 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.04854 0.00038 0.00000 -0.00065 -0.00065 2.04790 R2 2.05021 0.00029 0.00000 -0.00074 -0.00074 2.04947 R3 2.05477 0.00008 0.00000 -0.00085 -0.00085 2.05392 R4 2.05480 0.00021 0.00000 -0.00076 -0.00076 2.05404 R5 1.90403 0.00214 0.00000 0.00055 0.00055 1.90458 R6 1.90437 0.00202 0.00000 0.00052 0.00052 1.90488 R7 1.84716 -0.00317 0.00000 -0.00043 -0.00043 1.84673 R8 2.62114 -0.00053 0.00000 0.00043 0.00043 2.62157 R9 2.65451 -0.00030 0.00000 -0.00031 -0.00031 2.65420 R10 2.61774 -0.00015 0.00000 0.00054 0.00054 2.61828 R11 2.65503 -0.00105 0.00000 -0.00056 -0.00056 2.65447 R12 2.66588 -0.00046 0.00000 -0.00054 -0.00054 2.66534 R13 2.66733 -0.00050 0.00000 -0.00050 -0.00050 2.66683 R14 2.78702 -0.00080 0.00000 0.00103 0.00103 2.78805 R15 2.59594 0.00718 0.00000 0.00365 0.00365 2.59959 R16 2.29698 0.00178 0.00000 0.00109 0.00109 2.29807 R17 2.60036 -0.00846 0.00000 -0.00593 -0.00593 2.59443 A1 2.09097 -0.00006 0.00000 -0.00058 -0.00058 2.09039 A2 2.08525 0.00002 0.00000 0.00071 0.00071 2.08597 A3 2.10696 0.00003 0.00000 -0.00013 -0.00013 2.10683 A4 2.10550 -0.00002 0.00000 -0.00031 -0.00031 2.10519 A5 2.06571 0.00033 0.00000 0.00092 0.00092 2.06663 A6 2.11175 -0.00030 0.00000 -0.00052 -0.00053 2.11123 A7 2.09687 -0.00017 0.00000 -0.00029 -0.00029 2.09658 A8 2.08220 0.00000 0.00000 0.00021 0.00021 2.08241 A9 2.10410 0.00017 0.00000 0.00008 0.00008 2.10418 A10 2.09883 -0.00043 0.00000 -0.00057 -0.00057 2.09826 A11 2.08404 -0.00009 0.00000 0.00007 0.00007 2.08411 A12 2.10032 0.00052 0.00000 0.00050 0.00050 2.10082 A13 2.07187 0.00009 0.00000 0.00034 0.00034 2.07220 A14 2.14463 -0.00005 0.00000 -0.00047 -0.00047 2.14416 A15 2.06669 -0.00004 0.00000 0.00013 0.00013 2.06682 A16 2.07125 -0.00051 0.00000 -0.00021 -0.00021 2.07103 A17 2.10433 -0.00025 0.00000 -0.00043 -0.00043 2.10390 A18 2.10714 0.00075 0.00000 0.00062 0.00062 2.10776 A19 2.19154 0.00058 0.00000 -0.00177 -0.00177 2.18977 A20 1.97497 -0.00102 0.00000 0.00056 0.00056 1.97553 A21 2.11664 0.00044 0.00000 0.00123 0.00123 2.11787 A22 1.99553 -0.00011 0.00000 -0.00172 -0.00174 1.99379 A23 2.06069 0.00031 0.00000 -0.00106 -0.00107 2.05962 A24 2.05668 -0.00074 0.00000 -0.00271 -0.00272 2.05396 A25 1.84444 -0.00272 0.00000 0.00181 0.00181 1.84625 D1 0.01087 -0.00004 0.00000 -0.00111 -0.00111 0.00975 D2 -3.13644 -0.00009 0.00000 -0.00071 -0.00071 -3.13715 D3 -3.12817 0.00001 0.00000 -0.00193 -0.00193 -3.13010 D4 0.00771 -0.00004 0.00000 -0.00153 -0.00153 0.00619 D5 -3.13975 -0.00002 0.00000 -0.00061 -0.00061 -3.14036 D6 0.00217 0.00003 0.00000 -0.00033 -0.00034 0.00183 D7 -0.00070 -0.00007 0.00000 0.00020 0.00020 -0.00050 D8 3.14121 -0.00002 0.00000 0.00048 0.00048 -3.14150 D9 -0.00343 0.00005 0.00000 -0.00010 -0.00010 -0.00353 D10 3.13631 0.00012 0.00000 0.00118 0.00118 3.13749 D11 -3.12196 -0.00030 0.00000 -0.00490 -0.00490 -3.12686 D12 0.01778 -0.00023 0.00000 -0.00362 -0.00362 0.01415 D13 -3.13114 -0.00013 0.00000 -0.00229 -0.00229 -3.13343 D14 0.01015 -0.00017 0.00000 -0.00255 -0.00256 0.00760 D15 -0.01209 0.00021 0.00000 0.00239 0.00239 -0.00970 D16 3.12920 0.00017 0.00000 0.00213 0.00212 3.13133 D17 3.13378 -0.00003 0.00000 0.00072 0.00072 3.13449 D18 0.02466 0.00002 0.00000 0.00158 0.00158 0.02624 D19 -0.00215 0.00002 0.00000 0.00032 0.00032 -0.00184 D20 -3.11127 0.00007 0.00000 0.00119 0.00119 -3.11008 D21 3.12926 0.00019 0.00000 0.00350 0.00350 3.13276 D22 -0.04487 0.00012 0.00000 0.00261 0.00261 -0.04225 D23 -0.01050 0.00012 0.00000 0.00224 0.00224 -0.00826 D24 3.09856 0.00005 0.00000 0.00135 0.00135 3.09991 D25 3.12929 0.00029 0.00000 0.00297 0.00297 3.13226 D26 -0.00418 -0.00021 0.00000 0.00116 0.00116 -0.00302 D27 -0.01198 0.00033 0.00000 0.00325 0.00325 -0.00873 D28 3.13773 -0.00016 0.00000 0.00144 0.00144 3.13917 D29 -0.48880 0.00067 0.00000 0.02549 0.02549 -0.46330 D30 -3.00332 0.00159 0.00000 0.03508 0.03508 -2.96824 D31 2.68594 0.00074 0.00000 0.02639 0.02640 2.71234 D32 0.17142 0.00167 0.00000 0.03598 0.03598 0.20740 D33 3.13497 0.00029 0.00000 0.00168 0.00168 3.13665 D34 0.00111 -0.00018 0.00000 -0.00003 -0.00003 0.00108 Item Value Threshold Converged? Maximum Force 0.008459 0.000450 NO RMS Force 0.001479 0.000300 NO Maximum Displacement 0.052328 0.001800 NO RMS Displacement 0.008247 0.001200 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 4.287173 0.000000 3 H 2.470882 4.959740 0.000000 4 H 4.963627 2.485028 4.310176 0.000000 5 H 4.711625 5.404501 2.462864 3.608448 0.000000 6 H 5.419230 4.687637 3.644371 2.401675 1.692915 7 H 3.396192 4.485335 5.785715 6.499925 7.716416 8 C 1.083700 3.393332 2.149278 3.879941 3.998446 9 C 3.400139 1.084534 3.875359 2.148777 4.457858 10 C 2.142869 3.872877 1.086889 3.412341 2.629904 11 C 3.876713 2.150953 3.411754 1.086953 3.291432 12 C 2.155682 2.144511 3.411053 3.412658 4.759807 13 C 3.409934 3.414109 2.161416 2.163228 2.051905 14 C 2.754791 2.645270 4.675782 4.622684 6.222644 15 N 4.559343 4.569686 2.652438 2.659471 1.007861 16 O 3.969224 2.533551 5.773151 4.905378 7.081709 17 O 2.438849 3.996026 4.808961 5.772133 6.761850 6 7 8 9 10 6 H 0.000000 7 H 7.928779 0.000000 8 C 4.472949 3.747246 0.000000 9 C 3.971089 4.355737 2.417125 0.000000 10 C 3.311481 5.133305 1.387277 2.788512 0.000000 11 C 2.594671 5.594461 2.793019 1.385535 2.426986 12 C 4.754163 3.193933 1.404541 1.404685 2.426433 13 C 2.048652 5.937318 2.429738 2.426574 1.410440 14 C 6.200880 1.889373 2.529364 2.474378 3.795151 15 N 1.008021 7.295568 3.685588 3.684594 2.419477 16 O 6.815799 2.273420 3.656629 2.860004 4.819765 17 O 7.043314 0.977250 2.779119 3.666553 4.166367 11 12 13 14 15 11 C 0.000000 12 C 2.428075 0.000000 13 C 1.411223 2.821779 0.000000 14 C 3.758873 1.475374 4.296382 0.000000 15 N 2.422820 4.197011 1.375646 5.671528 0.000000 16 O 4.244677 2.395320 5.077004 1.216084 6.428155 17 O 4.806468 2.378412 5.027028 1.372914 6.371325 16 17 16 O 0.000000 17 O 2.258482 0.000000 Framework group C1[X(C7H7NO2)] Deg. of freedom 45 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.552907 -2.118696 -0.002060 2 1 0 -0.489544 2.168009 -0.000233 3 1 0 1.917409 -2.168488 -0.019889 4 1 0 1.995318 2.140884 0.009515 5 1 0 3.976026 -0.859508 0.318286 6 1 0 3.998838 0.820245 0.108834 7 1 0 -3.733921 -0.929108 0.010150 8 6 0 0.004261 -1.189198 -0.004130 9 6 0 0.050419 1.227482 -0.008179 10 6 0 1.391240 -1.217512 -0.008993 11 6 0 1.435813 1.209051 -0.000936 12 6 0 -0.688289 0.032731 -0.003953 13 6 0 2.133034 -0.017898 -0.006346 14 6 0 -2.161195 0.117880 0.001226 15 7 0 3.507749 -0.045889 -0.048489 16 8 0 -2.808400 1.147391 0.010846 17 8 0 -2.773746 -1.110808 0.001989 --------------------------------------------------------------------- Rotational constants (GHZ): 3.8166227 0.7896279 0.6545140 164 basis functions, 308 primitive gaussians, 164 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 486.4373374663 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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) (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) = -476.178541838 A.U. after 11 cycles Convg = 0.6631D-08 -V/T = 2.0093 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.006665476 RMS 0.001210683 Step number 15 out of a maximum of 86 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.77D+00 RLast= 6.38D-02 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00206 0.00881 0.01864 0.01915 0.01953 Eigenvalues --- 0.01968 0.01975 0.01982 0.01994 0.02117 Eigenvalues --- 0.02150 0.02272 0.03950 0.06754 0.12672 Eigenvalues --- 0.15964 0.15996 0.16006 0.16014 0.16180 Eigenvalues --- 0.18167 0.21092 0.22293 0.22650 0.23363 Eigenvalues --- 0.24719 0.25475 0.26876 0.32086 0.38799 Eigenvalues --- 0.40157 0.41123 0.43262 0.43752 0.43766 Eigenvalues --- 0.43792 0.43819 0.44693 0.44833 0.49483 Eigenvalues --- 0.56017 0.60967 0.64230 0.70418 1.00128 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Cosine: 0.090 < 0.840 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 4.54575 -3.54575 Cosine: 0.998 > 0.970 Length: 1.002 GDIIS step was calculated using 2 of the last 15 vectors. Iteration 1 RMS(Cart)= 0.03297615 RMS(Int)= 0.01411877 Iteration 2 RMS(Cart)= 0.01494268 RMS(Int)= 0.00503347 Iteration 3 RMS(Cart)= 0.00066224 RMS(Int)= 0.00499374 Iteration 4 RMS(Cart)= 0.00001967 RMS(Int)= 0.00499373 Iteration 5 RMS(Cart)= 0.00000072 RMS(Int)= 0.00499373 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.04790 0.00062 -0.00229 0.00174 -0.00054 2.04735 R2 2.04947 0.00053 -0.00263 0.00173 -0.00090 2.04857 R3 2.05392 0.00041 -0.00301 0.00204 -0.00097 2.05295 R4 2.05404 0.00049 -0.00270 0.00213 -0.00057 2.05347 R5 1.90458 0.00192 0.00194 0.00571 0.00765 1.91223 R6 1.90488 0.00187 0.00183 0.00609 0.00792 1.91280 R7 1.84673 -0.00294 -0.00152 0.00079 -0.00073 1.84600 R8 2.62157 -0.00065 0.00153 -0.00070 0.00083 2.62240 R9 2.65420 -0.00023 -0.00109 -0.00076 -0.00186 2.65233 R10 2.61828 -0.00037 0.00192 -0.00047 0.00145 2.61973 R11 2.65447 -0.00083 -0.00199 -0.00060 -0.00260 2.65187 R12 2.66534 -0.00031 -0.00192 -0.00124 -0.00314 2.66220 R13 2.66683 -0.00049 -0.00178 -0.00306 -0.00483 2.66200 R14 2.78805 -0.00090 0.00366 0.00244 0.00610 2.79415 R15 2.59959 0.00559 0.01296 0.01373 0.02669 2.62628 R16 2.29807 0.00125 0.00385 -0.00210 0.00175 2.29981 R17 2.59443 -0.00667 -0.02101 -0.00021 -0.02122 2.57321 A1 2.09039 0.00001 -0.00207 0.00209 0.00002 2.09040 A2 2.08597 -0.00004 0.00253 -0.00023 0.00229 2.08826 A3 2.10683 0.00003 -0.00045 -0.00185 -0.00231 2.10452 A4 2.10519 -0.00003 -0.00109 0.00106 -0.00007 2.10512 A5 2.06663 0.00020 0.00326 -0.00062 0.00261 2.06923 A6 2.11123 -0.00016 -0.00187 -0.00052 -0.00241 2.10881 A7 2.09658 -0.00016 -0.00101 -0.00052 -0.00155 2.09504 A8 2.08241 0.00005 0.00074 0.00022 0.00095 2.08335 A9 2.10418 0.00011 0.00028 0.00029 0.00059 2.10477 A10 2.09826 -0.00033 -0.00202 0.00000 -0.00203 2.09622 A11 2.08411 -0.00003 0.00026 0.00079 0.00103 2.08515 A12 2.10082 0.00035 0.00176 -0.00080 0.00099 2.10180 A13 2.07220 0.00003 0.00119 0.00141 0.00259 2.07479 A14 2.14416 0.00003 -0.00167 0.00044 -0.00122 2.14294 A15 2.06682 -0.00006 0.00048 -0.00185 -0.00137 2.06545 A16 2.07103 -0.00035 -0.00075 0.00143 0.00062 2.07166 A17 2.10390 -0.00002 -0.00152 0.00040 -0.00123 2.10268 A18 2.10776 0.00037 0.00218 -0.00248 -0.00041 2.10735 A19 2.18977 0.00072 -0.00628 0.00166 -0.00463 2.18514 A20 1.97553 -0.00096 0.00197 -0.00264 -0.00067 1.97486 A21 2.11787 0.00024 0.00435 0.00097 0.00532 2.12318 A22 1.99379 -0.00006 -0.00617 -0.06819 -0.10347 1.89032 A23 2.05962 -0.00001 -0.00381 -0.06891 -0.08951 1.97011 A24 2.05396 -0.00048 -0.00964 -0.06438 -0.09092 1.96305 A25 1.84625 -0.00280 0.00641 -0.01030 -0.00389 1.84236 D1 0.00975 -0.00002 -0.00395 0.00421 0.00025 0.01000 D2 -3.13715 -0.00007 -0.00252 0.00104 -0.00149 -3.13863 D3 -3.13010 0.00001 -0.00684 0.00435 -0.00249 -3.13259 D4 0.00619 -0.00004 -0.00541 0.00119 -0.00423 0.00196 D5 -3.14036 -0.00002 -0.00217 0.00004 -0.00214 3.14068 D6 0.00183 0.00002 -0.00119 0.00086 -0.00034 0.00149 D7 -0.00050 -0.00005 0.00071 -0.00010 0.00059 0.00009 D8 -3.14150 -0.00001 0.00169 0.00072 0.00240 -3.13910 D9 -0.00353 0.00003 -0.00036 -0.00374 -0.00410 -0.00763 D10 3.13749 0.00008 0.00417 -0.00169 0.00246 3.13995 D11 -3.12686 -0.00023 -0.01738 0.00133 -0.01604 3.14028 D12 0.01415 -0.00018 -0.01285 0.00337 -0.00948 0.00468 D13 -3.13343 -0.00009 -0.00812 0.00275 -0.00538 -3.13881 D14 0.00760 -0.00013 -0.00906 0.00197 -0.00711 0.00049 D15 -0.00970 0.00016 0.00847 -0.00219 0.00628 -0.00341 D16 3.13133 0.00013 0.00753 -0.00297 0.00456 3.13589 D17 3.13449 -0.00003 0.00254 -0.00317 -0.00063 3.13386 D18 0.02624 0.00003 0.00562 0.01885 0.02447 0.05071 D19 -0.00184 0.00002 0.00113 -0.00003 0.00110 -0.00073 D20 -3.11008 0.00008 0.00420 0.02199 0.02620 -3.08389 D21 3.13276 0.00014 0.01242 -0.00022 0.01221 -3.13821 D22 -0.04225 0.00007 0.00926 -0.02223 -0.01297 -0.05522 D23 -0.00826 0.00009 0.00793 -0.00224 0.00569 -0.00257 D24 3.09991 0.00002 0.00477 -0.02426 -0.01949 3.08042 D25 3.13226 0.00022 0.01053 -0.00242 0.00811 3.14037 D26 -0.00302 -0.00017 0.00412 -0.00057 0.00355 0.00054 D27 -0.00873 0.00025 0.01152 -0.00160 0.00991 0.00117 D28 3.13917 -0.00013 0.00510 0.00024 0.00535 -3.13867 D29 -0.46330 0.00044 0.09039 -0.20825 -0.10689 -0.57020 D30 -2.96824 0.00134 0.12437 0.13919 0.25261 -2.71563 D31 2.71234 0.00051 0.09359 -0.18584 -0.08130 2.63104 D32 0.20740 0.00141 0.12757 0.16160 0.27821 0.48561 D33 3.13665 0.00023 0.00596 0.00025 0.00622 -3.14032 D34 0.00108 -0.00014 -0.00011 0.00200 0.00188 0.00296 Item Value Threshold Converged? Maximum Force 0.006665 0.000450 NO RMS Force 0.001211 0.000300 NO Maximum Displacement 0.295199 0.001800 NO RMS Displacement 0.045002 0.001200 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 4.287607 0.000000 3 H 2.469481 4.957738 0.000000 4 H 4.961846 2.483437 4.307014 0.000000 5 H 4.663432 5.359358 2.427502 3.580850 0.000000 6 H 5.361826 4.654673 3.595967 2.395848 1.640733 7 H 3.396716 4.473240 5.782489 6.487823 7.658233 8 C 1.083412 3.393273 2.148306 3.878435 3.949407 9 C 3.400043 1.084058 3.873804 2.147986 4.411768 10 C 2.143034 3.871388 1.086374 3.409281 2.583771 11 C 3.875198 2.151206 3.408307 1.086651 3.251299 12 C 2.155965 2.144517 3.408274 3.409765 4.707240 13 C 3.408740 3.412333 2.160083 2.161320 2.012193 14 C 2.756608 2.646614 4.675937 4.622582 6.171890 15 N 4.569411 4.579726 2.658797 2.665930 1.011908 16 O 3.971699 2.530111 5.771782 4.900761 7.028773 17 O 2.439936 3.985986 4.806082 5.761544 6.704692 6 7 8 9 10 6 H 0.000000 7 H 7.865129 0.000000 8 C 4.418600 3.742629 0.000000 9 C 3.932570 4.344152 2.416944 0.000000 10 C 3.259343 5.128885 1.387715 2.787456 0.000000 11 C 2.563511 5.584175 2.791787 1.386304 2.423807 12 C 4.702279 3.186679 1.403555 1.403311 2.424361 13 C 2.007867 5.928952 2.429078 2.425702 1.408777 14 C 6.151189 1.876713 2.530517 2.474993 3.796287 15 N 1.012212 7.300607 3.697322 3.696598 2.429402 16 O 6.766971 2.264299 3.656827 2.856454 4.818734 17 O 6.980263 0.976862 2.774829 3.656362 4.162470 11 12 13 14 15 11 C 0.000000 12 C 2.425885 0.000000 13 C 1.408669 2.818783 0.000000 14 C 3.759907 1.478601 4.296606 0.000000 15 N 2.432546 4.207356 1.389767 5.685020 0.000000 16 O 4.241965 2.396224 5.073872 1.217009 6.437901 17 O 4.797257 2.371413 5.019534 1.361685 6.377233 16 17 16 O 0.000000 17 O 2.252646 0.000000 Framework group C1[X(C7H7NO2)] Deg. of freedom 45 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.548436 -2.121360 -0.003802 2 1 0 -0.493164 2.165890 -0.001030 3 1 0 1.920616 -2.164524 -0.019768 4 1 0 1.990149 2.141913 -0.007678 5 1 0 3.921932 -0.848728 0.375427 6 1 0 3.942754 0.790595 0.310699 7 1 0 -3.727260 -0.924475 0.011216 8 6 0 0.005864 -1.190484 -0.005925 9 6 0 0.047178 1.226107 -0.005402 10 6 0 1.393363 -1.214729 -0.009611 11 6 0 1.433372 1.208744 -0.005128 12 6 0 -0.686965 0.030150 -0.003714 13 6 0 2.131455 -0.014783 -0.008823 14 6 0 -2.163241 0.112749 0.003323 15 7 0 3.519072 -0.040773 -0.081595 16 8 0 -2.808095 1.144865 0.006689 17 8 0 -2.767686 -1.107419 0.008033 --------------------------------------------------------------------- Rotational constants (GHZ): 3.8234716 0.7898865 0.6551950 164 basis functions, 308 primitive gaussians, 164 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 486.6924121144 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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) (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) = -476.178173760 A.U. after 13 cycles Convg = 0.7655D-08 -V/T = 2.0092 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.007767249 RMS 0.001370124 Step number 16 out of a maximum of 86 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test=-7.89D-01 RLast= 4.36D-01 DXMaxT set to 3.00D-01 Eigenvalues --- 0.00450 0.01758 0.01878 0.01916 0.01952 Eigenvalues --- 0.01969 0.01978 0.01994 0.02004 0.02105 Eigenvalues --- 0.02150 0.02334 0.03950 0.06725 0.12781 Eigenvalues --- 0.15489 0.15975 0.15999 0.16007 0.16180 Eigenvalues --- 0.18056 0.20473 0.22287 0.22592 0.23162 Eigenvalues --- 0.24716 0.25407 0.26868 0.31555 0.35974 Eigenvalues --- 0.40137 0.40464 0.43243 0.43618 0.43753 Eigenvalues --- 0.43784 0.43798 0.44619 0.44736 0.49161 Eigenvalues --- 0.56086 0.60964 0.61539 0.69671 1.00134 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Cosine: 0.082 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 7 Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.797 Iteration 1 RMS(Cart)= 0.03448429 RMS(Int)= 0.00393377 Iteration 2 RMS(Cart)= 0.00326609 RMS(Int)= 0.00206654 Iteration 3 RMS(Cart)= 0.00000602 RMS(Int)= 0.00206653 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00206653 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.04735 0.00081 0.00000 -0.00034 -0.00034 2.04702 R2 2.04857 0.00080 0.00000 -0.00066 -0.00066 2.04792 R3 2.05295 0.00083 0.00000 -0.00098 -0.00098 2.05196 R4 2.05347 0.00071 0.00000 -0.00113 -0.00113 2.05234 R5 1.91223 0.00316 0.00000 -0.00042 -0.00042 1.91181 R6 1.91280 0.00299 0.00000 -0.00068 -0.00068 1.91212 R7 1.84600 -0.00212 0.00000 -0.00968 -0.00968 1.83632 R8 2.62240 0.00002 0.00000 -0.00072 -0.00072 2.62169 R9 2.65233 -0.00002 0.00000 0.00042 0.00042 2.65276 R10 2.61973 0.00002 0.00000 -0.00037 -0.00037 2.61936 R11 2.65187 -0.00029 0.00000 -0.00121 -0.00121 2.65067 R12 2.66220 -0.00055 0.00000 -0.00029 -0.00029 2.66191 R13 2.66200 -0.00028 0.00000 -0.00017 -0.00017 2.66183 R14 2.79415 -0.00100 0.00000 -0.00694 -0.00694 2.78721 R15 2.62628 0.00777 0.00000 0.00260 0.00260 2.62888 R16 2.29981 0.00031 0.00000 0.00497 0.00497 2.30479 R17 2.57321 0.00028 0.00000 -0.01635 -0.01635 2.55686 A1 2.09040 0.00015 0.00000 -0.00239 -0.00239 2.08801 A2 2.08826 -0.00020 0.00000 0.00027 0.00027 2.08853 A3 2.10452 0.00005 0.00000 0.00212 0.00212 2.10664 A4 2.10512 0.00010 0.00000 -0.00356 -0.00358 2.10154 A5 2.06923 -0.00009 0.00000 0.00272 0.00270 2.07193 A6 2.10881 -0.00002 0.00000 0.00091 0.00088 2.10970 A7 2.09504 -0.00012 0.00000 -0.00220 -0.00220 2.09284 A8 2.08335 -0.00009 0.00000 0.00209 0.00209 2.08544 A9 2.10477 0.00022 0.00000 0.00011 0.00011 2.10489 A10 2.09622 -0.00015 0.00000 -0.00251 -0.00251 2.09371 A11 2.08515 -0.00014 0.00000 0.00098 0.00098 2.08613 A12 2.10180 0.00029 0.00000 0.00153 0.00153 2.10333 A13 2.07479 -0.00024 0.00000 -0.00261 -0.00261 2.07218 A14 2.14294 0.00008 0.00000 -0.00040 -0.00040 2.14254 A15 2.06545 0.00016 0.00000 0.00301 0.00301 2.06845 A16 2.07166 -0.00030 0.00000 -0.00203 -0.00204 2.06961 A17 2.10268 0.00035 0.00000 0.00248 0.00246 2.10514 A18 2.10735 -0.00005 0.00000 0.00012 0.00010 2.10745 A19 2.18514 0.00065 0.00000 0.00107 0.00106 2.18621 A20 1.97486 0.00000 0.00000 0.00346 0.00345 1.97831 A21 2.12318 -0.00065 0.00000 -0.00452 -0.00453 2.11865 A22 1.89032 0.00106 0.00000 0.08026 0.06877 1.95909 A23 1.97011 0.00248 0.00000 0.07124 0.06275 2.03286 A24 1.96305 0.00327 0.00000 0.07515 0.06666 2.02970 A25 1.84236 -0.00102 0.00000 -0.00718 -0.00718 1.83517 D1 0.01000 -0.00002 0.00000 -0.00303 -0.00304 0.00697 D2 -3.13863 0.00003 0.00000 -0.00228 -0.00228 -3.14092 D3 -3.13259 -0.00003 0.00000 -0.00454 -0.00453 -3.13712 D4 0.00196 0.00001 0.00000 -0.00378 -0.00378 -0.00182 D5 3.14068 -0.00000 0.00000 -0.00106 -0.00106 3.13963 D6 0.00149 -0.00001 0.00000 0.00005 0.00005 0.00154 D7 0.00009 0.00001 0.00000 0.00044 0.00044 0.00053 D8 -3.13910 -0.00000 0.00000 0.00156 0.00155 -3.13755 D9 -0.00763 0.00002 0.00000 0.00129 0.00127 -0.00636 D10 3.13995 -0.00005 0.00000 0.00133 0.00130 3.14125 D11 3.14028 -0.00003 0.00000 -0.01134 -0.01134 3.12894 D12 0.00468 -0.00010 0.00000 -0.01131 -0.01132 -0.00664 D13 -3.13881 -0.00001 0.00000 -0.00525 -0.00527 3.13910 D14 0.00049 -0.00000 0.00000 -0.00631 -0.00634 -0.00585 D15 -0.00341 0.00004 0.00000 0.00711 0.00711 0.00370 D16 3.13589 0.00005 0.00000 0.00605 0.00605 -3.14125 D17 3.13386 -0.00003 0.00000 0.00043 0.00043 3.13430 D18 0.05071 -0.00010 0.00000 -0.01057 -0.01057 0.04014 D19 -0.00073 -0.00008 0.00000 -0.00030 -0.00030 -0.00103 D20 -3.08389 -0.00015 0.00000 -0.01130 -0.01131 -3.09519 D21 -3.13821 0.00005 0.00000 0.00785 0.00784 -3.13037 D22 -0.05522 0.00014 0.00000 0.01896 0.01895 -0.03628 D23 -0.00257 0.00012 0.00000 0.00781 0.00780 0.00523 D24 3.08042 0.00021 0.00000 0.01892 0.01890 3.09933 D25 3.14037 0.00004 0.00000 0.00682 0.00682 -3.13599 D26 0.00054 -0.00005 0.00000 -0.00020 -0.00020 0.00034 D27 0.00117 0.00003 0.00000 0.00793 0.00793 0.00910 D28 -3.13867 -0.00006 0.00000 0.00092 0.00091 -3.13775 D29 -0.57020 0.00316 0.00000 0.18999 0.19347 -0.37673 D30 -2.71563 -0.00267 0.00000 -0.02913 -0.03259 -2.74822 D31 2.63104 0.00310 0.00000 0.17883 0.18229 2.81333 D32 0.48561 -0.00273 0.00000 -0.04029 -0.04377 0.44184 D33 -3.14032 0.00004 0.00000 0.00357 0.00356 -3.13675 D34 0.00296 -0.00005 0.00000 -0.00316 -0.00316 -0.00019 Item Value Threshold Converged? Maximum Force 0.007767 0.000450 NO RMS Force 0.001370 0.000300 NO Maximum Displacement 0.212038 0.001800 NO RMS Displacement 0.033687 0.001200 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 4.287996 0.000000 3 H 2.464423 4.956012 0.000000 4 H 4.958284 2.477052 4.307105 0.000000 5 H 4.685723 5.416265 2.425356 3.637045 0.000000 6 H 5.401164 4.706589 3.620430 2.447323 1.680028 7 H 3.393429 4.459161 5.772323 6.469053 7.690569 8 C 1.083234 3.392412 2.146197 3.875053 3.982110 9 C 3.398215 1.083711 3.872385 2.145788 4.467030 10 C 2.141087 3.870176 1.085853 3.407810 2.607525 11 C 3.872267 2.148584 3.407366 1.086053 3.305517 12 C 2.156186 2.145341 3.407890 3.407877 4.756235 13 C 3.407260 3.411169 2.160806 2.161350 2.052709 14 C 2.754259 2.650032 4.670706 4.618846 6.218152 15 N 4.570396 4.578852 2.663874 2.667119 1.011686 16 O 3.972095 2.536589 5.770473 4.900428 7.084977 17 O 2.440672 3.981235 4.800875 5.751926 6.741184 6 7 8 9 10 6 H 0.000000 7 H 7.904358 0.000000 8 C 4.462489 3.733347 0.000000 9 C 3.987633 4.327338 2.414723 0.000000 10 C 3.295587 5.119066 1.387336 2.786539 0.000000 11 C 2.618026 5.568081 2.789034 1.386107 2.422130 12 C 4.756259 3.171200 1.403778 1.402672 2.425691 13 C 2.050899 5.917186 2.428695 2.426515 1.408625 14 C 6.203378 1.860672 2.527188 2.473480 3.793395 15 N 1.011852 7.291370 3.699548 3.698765 2.432166 16 O 6.825261 2.244589 3.656785 2.858442 4.819593 17 O 7.025815 0.971737 2.771450 3.648416 4.158695 11 12 13 14 15 11 C 0.000000 12 C 2.425764 0.000000 13 C 1.408579 2.821139 0.000000 14 C 3.757697 1.474928 4.295371 0.000000 15 N 2.433726 4.211565 1.391141 5.685671 0.000000 16 O 4.243733 2.395809 5.076626 1.219640 6.442295 17 O 4.789617 2.363887 5.015104 1.353032 6.375299 16 17 16 O 0.000000 17 O 2.244387 0.000000 Framework group C1[X(C7H7NO2)] Deg. of freedom 45 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.545423 -2.121414 -0.003825 2 1 0 -0.495034 2.166284 -0.000590 3 1 0 1.918648 -2.162233 -0.012273 4 1 0 1.981864 2.144405 -0.017462 5 1 0 3.969758 -0.891100 0.231697 6 1 0 3.996014 0.787833 0.286351 7 1 0 -3.717485 -0.915901 0.006922 8 6 0 0.005845 -1.188945 -0.004700 9 6 0 0.042866 1.225491 -0.000514 10 6 0 1.392988 -1.212120 -0.005765 11 6 0 1.428870 1.209744 -0.006597 12 6 0 -0.690616 0.029877 -0.001733 13 6 0 2.130211 -0.011818 -0.006093 14 6 0 -2.163491 0.107426 0.004512 15 7 0 3.520023 -0.034022 -0.062691 16 8 0 -2.814264 1.138933 0.001704 17 8 0 -2.764303 -1.104890 0.007467 --------------------------------------------------------------------- Rotational constants (GHZ): 3.8384369 0.7889949 0.6547858 164 basis functions, 308 primitive gaussians, 164 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 486.7838335025 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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) (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) = -476.178865838 A.U. after 12 cycles Convg = 0.9201D-08 -V/T = 2.0093 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.007235878 RMS 0.001063921 Step number 17 out of a maximum of 86 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 5.41D-01 RLast= 2.98D-01 DXMaxT set to 3.00D-01 Eigenvalues --- 0.00659 0.01850 0.01890 0.01916 0.01954 Eigenvalues --- 0.01969 0.01979 0.01988 0.01996 0.02123 Eigenvalues --- 0.02152 0.02380 0.03950 0.06758 0.12681 Eigenvalues --- 0.15974 0.15999 0.16007 0.16175 0.16370 Eigenvalues --- 0.17987 0.21352 0.22275 0.22592 0.23475 Eigenvalues --- 0.24717 0.25505 0.26826 0.31438 0.38789 Eigenvalues --- 0.40144 0.41569 0.43262 0.43682 0.43754 Eigenvalues --- 0.43788 0.43800 0.44708 0.44733 0.50978 Eigenvalues --- 0.55888 0.60969 0.62555 0.69412 1.00097 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Cosine: 0.261 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 7 Iteration 1 RMS(Cart)= 0.01440300 RMS(Int)= 0.00036458 Iteration 2 RMS(Cart)= 0.00037151 RMS(Int)= 0.00002291 Iteration 3 RMS(Cart)= 0.00000028 RMS(Int)= 0.00002291 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.04702 0.00098 0.00000 0.00181 0.00181 2.04882 R2 2.04792 0.00103 0.00000 0.00218 0.00218 2.05010 R3 2.05196 0.00121 0.00000 0.00259 0.00259 2.05455 R4 2.05234 0.00104 0.00000 0.00235 0.00235 2.05469 R5 1.91181 -0.00010 0.00000 -0.00152 -0.00152 1.91029 R6 1.91212 -0.00015 0.00000 -0.00154 -0.00154 1.91059 R7 1.83632 0.00294 0.00000 0.00804 0.00804 1.84435 R8 2.62169 0.00003 0.00000 -0.00003 -0.00003 2.62166 R9 2.65276 0.00020 0.00000 0.00017 0.00017 2.65293 R10 2.61936 -0.00027 0.00000 -0.00082 -0.00082 2.61854 R11 2.65067 0.00076 0.00000 0.00196 0.00196 2.65263 R12 2.66191 0.00009 0.00000 0.00100 0.00100 2.66291 R13 2.66183 0.00019 0.00000 0.00172 0.00172 2.66355 R14 2.78721 0.00074 0.00000 0.00375 0.00375 2.79096 R15 2.62888 -0.00334 0.00000 -0.01079 -0.01079 2.61809 R16 2.30479 -0.00151 0.00000 -0.00491 -0.00491 2.29988 R17 2.55686 0.00724 0.00000 0.02144 0.02144 2.57830 A1 2.08801 0.00029 0.00000 0.00242 0.00242 2.09043 A2 2.08853 -0.00018 0.00000 -0.00148 -0.00148 2.08705 A3 2.10664 -0.00012 0.00000 -0.00094 -0.00094 2.10570 A4 2.10154 0.00030 0.00000 0.00330 0.00328 2.10482 A5 2.07193 -0.00046 0.00000 -0.00363 -0.00365 2.06829 A6 2.10970 0.00017 0.00000 0.00039 0.00037 2.11007 A7 2.09284 0.00021 0.00000 0.00224 0.00224 2.09508 A8 2.08544 -0.00002 0.00000 -0.00163 -0.00163 2.08381 A9 2.10489 -0.00019 0.00000 -0.00060 -0.00060 2.10429 A10 2.09371 0.00045 0.00000 0.00322 0.00322 2.09693 A11 2.08613 0.00003 0.00000 -0.00110 -0.00110 2.08503 A12 2.10333 -0.00049 0.00000 -0.00211 -0.00211 2.10122 A13 2.07218 0.00002 0.00000 0.00122 0.00122 2.07340 A14 2.14254 0.00012 0.00000 0.00108 0.00108 2.14363 A15 2.06845 -0.00015 0.00000 -0.00229 -0.00229 2.06616 A16 2.06961 0.00059 0.00000 0.00208 0.00208 2.07169 A17 2.10514 0.00024 0.00000 -0.00041 -0.00041 2.10473 A18 2.10745 -0.00083 0.00000 -0.00144 -0.00144 2.10600 A19 2.18621 -0.00030 0.00000 0.00200 0.00199 2.18820 A20 1.97831 0.00023 0.00000 -0.00336 -0.00337 1.97494 A21 2.11865 0.00007 0.00000 0.00139 0.00139 2.12004 A22 1.95909 0.00099 0.00000 0.01271 0.01259 1.97168 A23 2.03286 -0.00110 0.00000 0.00289 0.00280 2.03566 A24 2.02970 -0.00027 0.00000 0.00354 0.00345 2.03315 A25 1.83517 0.00081 0.00000 0.00301 0.00301 1.83818 D1 0.00697 -0.00001 0.00000 0.00007 0.00007 0.00703 D2 -3.14092 0.00004 0.00000 0.00184 0.00184 -3.13908 D3 -3.13712 -0.00005 0.00000 0.00011 0.00011 -3.13701 D4 -0.00182 -0.00000 0.00000 0.00188 0.00189 0.00007 D5 3.13963 0.00001 0.00000 0.00094 0.00094 3.14056 D6 0.00154 -0.00003 0.00000 -0.00122 -0.00123 0.00031 D7 0.00053 0.00005 0.00000 0.00089 0.00088 0.00141 D8 -3.13755 0.00001 0.00000 -0.00127 -0.00128 -3.13884 D9 -0.00636 -0.00003 0.00000 0.00013 0.00011 -0.00625 D10 3.14125 -0.00005 0.00000 -0.00200 -0.00203 3.13922 D11 3.12894 0.00017 0.00000 0.01165 0.01165 3.14059 D12 -0.00664 0.00015 0.00000 0.00952 0.00951 0.00287 D13 3.13910 0.00008 0.00000 0.00476 0.00474 -3.13934 D14 -0.00585 0.00012 0.00000 0.00684 0.00682 0.00097 D15 0.00370 -0.00012 0.00000 -0.00659 -0.00659 -0.00289 D16 -3.14125 -0.00009 0.00000 -0.00451 -0.00451 3.13742 D17 3.13430 0.00007 0.00000 0.00268 0.00268 3.13698 D18 0.04014 0.00003 0.00000 -0.00297 -0.00298 0.03716 D19 -0.00103 0.00002 0.00000 0.00090 0.00091 -0.00013 D20 -3.09519 -0.00002 0.00000 -0.00475 -0.00476 -3.09995 D21 -3.13037 -0.00012 0.00000 -0.00870 -0.00871 -3.13908 D22 -0.03628 -0.00004 0.00000 -0.00301 -0.00301 -0.03929 D23 0.00523 -0.00010 0.00000 -0.00656 -0.00657 -0.00133 D24 3.09933 -0.00002 0.00000 -0.00087 -0.00087 3.09846 D25 -3.13599 -0.00020 0.00000 -0.00691 -0.00691 3.14028 D26 0.00034 0.00016 0.00000 0.00006 0.00006 0.00040 D27 0.00910 -0.00024 0.00000 -0.00908 -0.00908 0.00003 D28 -3.13775 0.00012 0.00000 -0.00210 -0.00210 -3.13985 D29 -0.37673 -0.00020 0.00000 -0.03362 -0.03359 -0.41032 D30 -2.74822 -0.00017 0.00000 -0.06255 -0.06258 -2.81080 D31 2.81333 -0.00028 0.00000 -0.03950 -0.03946 2.77387 D32 0.44184 -0.00025 0.00000 -0.06842 -0.06845 0.37339 D33 -3.13675 -0.00018 0.00000 -0.00384 -0.00384 -3.14059 D34 -0.00019 0.00016 0.00000 0.00283 0.00283 0.00264 Item Value Threshold Converged? Maximum Force 0.007236 0.000450 NO RMS Force 0.001064 0.000300 NO Maximum Displacement 0.087152 0.001800 NO RMS Displacement 0.014419 0.001200 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 4.288183 0.000000 3 H 2.469948 4.959432 0.000000 4 H 4.963310 2.483915 4.309534 0.000000 5 H 4.690596 5.409675 2.431631 3.624588 0.000000 6 H 5.406814 4.694813 3.628755 2.421911 1.685745 7 H 3.395494 4.471352 5.781679 6.486649 7.697413 8 C 1.084191 3.393544 2.148679 3.879120 3.982064 9 C 3.400208 1.084865 3.874698 2.148380 4.459036 10 C 2.143339 3.872220 1.087221 3.410835 2.609524 11 C 3.876015 2.151126 3.410348 1.087296 3.297219 12 C 2.156150 2.144948 3.409653 3.411132 4.751049 13 C 3.409287 3.412963 2.161400 2.162514 2.048659 14 C 2.755751 2.646208 4.675626 4.622397 6.215226 15 N 4.567772 4.575922 2.659478 2.662513 1.010880 16 O 3.971072 2.532857 5.773133 4.903749 7.078384 17 O 2.438734 3.988360 4.806028 5.763963 6.743912 6 7 8 9 10 6 H 0.000000 7 H 7.912358 0.000000 8 C 4.463337 3.741680 0.000000 9 C 3.975096 4.342496 2.416563 0.000000 10 C 3.299571 5.127550 1.387322 2.787487 0.000000 11 C 2.602918 5.582369 2.791826 1.385671 2.424857 12 C 4.749633 3.184303 1.403868 1.403712 2.425107 13 C 2.047250 5.927481 2.428727 2.425464 1.409152 14 C 6.197838 1.875563 2.529769 2.474398 3.795389 15 N 1.011040 7.295869 3.694167 3.692016 2.427396 16 O 6.815329 2.259666 3.657300 2.859055 4.819773 17 O 7.029675 0.975990 2.775354 3.658335 4.162617 11 12 13 14 15 11 C 0.000000 12 C 2.426547 0.000000 13 C 1.409488 2.819577 0.000000 14 C 3.758913 1.476914 4.295717 0.000000 15 N 2.428570 4.204412 1.385433 5.680423 0.000000 16 O 4.243933 2.396591 5.075663 1.217043 6.435807 17 O 4.798773 2.372254 5.020432 1.364378 6.374812 16 17 16 O 0.000000 17 O 2.253094 0.000000 Framework group C1[X(C7H7NO2)] Deg. of freedom 45 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.550154 -2.120852 -0.002777 2 1 0 -0.493865 2.166961 -0.000880 3 1 0 1.919365 -2.165722 -0.013043 4 1 0 1.989929 2.143230 -0.007257 5 1 0 3.966133 -0.882906 0.266159 6 1 0 3.991959 0.802389 0.237024 7 1 0 -3.726875 -0.921815 0.008724 8 6 0 0.005179 -1.189686 -0.005051 9 6 0 0.046951 1.226516 -0.004672 10 6 0 1.392271 -1.214835 -0.007100 11 6 0 1.432519 1.209687 -0.004965 12 6 0 -0.688444 0.030858 -0.002937 13 6 0 2.130762 -0.014693 -0.007014 14 6 0 -2.163028 0.113599 0.002710 15 7 0 3.515023 -0.038608 -0.058708 16 8 0 -2.810889 1.143870 0.006034 17 8 0 -2.768975 -1.108834 0.006113 --------------------------------------------------------------------- Rotational constants (GHZ): 3.8243421 0.7893315 0.6545807 164 basis functions, 308 primitive gaussians, 164 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 486.5308385057 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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) (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) = -476.178986275 A.U. after 12 cycles Convg = 0.3882D-08 -V/T = 2.0093 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001340994 RMS 0.000263022 Step number 18 out of a maximum of 86 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 7.56D-01 RLast= 1.14D-01 DXMaxT set to 3.42D-01 Eigenvalues --- 0.00752 0.01862 0.01913 0.01930 0.01955 Eigenvalues --- 0.01970 0.01979 0.01995 0.01999 0.02135 Eigenvalues --- 0.02153 0.02377 0.03952 0.06782 0.13477 Eigenvalues --- 0.15980 0.15999 0.16006 0.16109 0.16312 Eigenvalues --- 0.18022 0.21840 0.22534 0.23223 0.23515 Eigenvalues --- 0.24730 0.25434 0.27517 0.31836 0.39612 Eigenvalues --- 0.40170 0.42980 0.43412 0.43682 0.43751 Eigenvalues --- 0.43784 0.43839 0.44721 0.45331 0.48982 Eigenvalues --- 0.56301 0.60964 0.62556 0.69836 1.00046 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Cosine: 0.626 < 0.840 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 0.81317 0.18683 Cosine: 0.980 > 0.970 Length: 1.021 GDIIS step was calculated using 2 of the last 18 vectors. Iteration 1 RMS(Cart)= 0.00388219 RMS(Int)= 0.00002866 Iteration 2 RMS(Cart)= 0.00002949 RMS(Int)= 0.00000159 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000159 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.04882 0.00028 -0.00034 0.00061 0.00028 2.04910 R2 2.05010 0.00026 -0.00041 0.00064 0.00023 2.05033 R3 2.05455 0.00026 -0.00048 0.00068 0.00019 2.05474 R4 2.05469 0.00021 -0.00044 0.00052 0.00008 2.05478 R5 1.91029 0.00028 0.00028 0.00029 0.00058 1.91086 R6 1.91059 0.00019 0.00029 0.00015 0.00043 1.91102 R7 1.84435 -0.00134 -0.00150 -0.00086 -0.00237 1.84199 R8 2.62166 -0.00017 0.00001 -0.00014 -0.00014 2.62152 R9 2.65293 0.00006 -0.00003 0.00013 0.00010 2.65303 R10 2.61854 -0.00017 0.00015 -0.00027 -0.00012 2.61842 R11 2.65263 -0.00007 -0.00037 0.00021 -0.00015 2.65248 R12 2.66291 -0.00006 -0.00019 -0.00017 -0.00036 2.66255 R13 2.66355 0.00007 -0.00032 0.00017 -0.00015 2.66339 R14 2.79096 -0.00092 -0.00070 -0.00129 -0.00199 2.78897 R15 2.61809 0.00053 0.00202 0.00020 0.00222 2.62031 R16 2.29988 0.00056 0.00092 0.00004 0.00096 2.30083 R17 2.57830 -0.00088 -0.00401 0.00131 -0.00269 2.57561 A1 2.09043 -0.00000 -0.00045 0.00029 -0.00016 2.09026 A2 2.08705 -0.00011 0.00028 -0.00051 -0.00023 2.08682 A3 2.10570 0.00011 0.00018 0.00022 0.00040 2.10610 A4 2.10482 -0.00001 -0.00061 0.00015 -0.00046 2.10436 A5 2.06829 -0.00003 0.00068 -0.00039 0.00029 2.06858 A6 2.11007 0.00005 -0.00007 0.00024 0.00018 2.11024 A7 2.09508 -0.00005 -0.00042 -0.00014 -0.00055 2.09452 A8 2.08381 0.00002 0.00030 0.00017 0.00048 2.08429 A9 2.10429 0.00003 0.00011 -0.00004 0.00007 2.10436 A10 2.09693 -0.00007 -0.00060 0.00013 -0.00047 2.09646 A11 2.08503 -0.00002 0.00021 -0.00004 0.00017 2.08520 A12 2.10122 0.00008 0.00039 -0.00010 0.00030 2.10152 A13 2.07340 -0.00014 -0.00023 -0.00037 -0.00059 2.07280 A14 2.14363 0.00002 -0.00020 0.00011 -0.00009 2.14353 A15 2.06616 0.00012 0.00043 0.00026 0.00069 2.06685 A16 2.07169 -0.00013 -0.00039 0.00004 -0.00035 2.07134 A17 2.10473 0.00012 0.00008 0.00053 0.00061 2.10534 A18 2.10600 0.00000 0.00027 -0.00060 -0.00033 2.10567 A19 2.18820 0.00030 -0.00037 0.00086 0.00049 2.18869 A20 1.97494 0.00002 0.00063 0.00018 0.00081 1.97576 A21 2.12004 -0.00032 -0.00026 -0.00105 -0.00130 2.11874 A22 1.97168 0.00006 -0.00235 0.00094 -0.00140 1.97027 A23 2.03566 -0.00016 -0.00052 -0.00263 -0.00314 2.03252 A24 2.03315 -0.00002 -0.00064 -0.00099 -0.00163 2.03152 A25 1.83818 -0.00060 -0.00056 -0.00161 -0.00218 1.83600 D1 0.00703 0.00001 -0.00001 -0.00004 -0.00005 0.00698 D2 -3.13908 -0.00001 -0.00034 -0.00029 -0.00063 -3.13971 D3 -3.13701 0.00001 -0.00002 -0.00011 -0.00014 -3.13714 D4 0.00007 -0.00001 -0.00035 -0.00036 -0.00071 -0.00064 D5 3.14056 -0.00001 -0.00018 -0.00022 -0.00040 3.14017 D6 0.00031 0.00000 0.00023 -0.00012 0.00012 0.00043 D7 0.00141 -0.00001 -0.00017 -0.00015 -0.00032 0.00110 D8 -3.13884 -0.00000 0.00024 -0.00004 0.00020 -3.13864 D9 -0.00625 0.00000 -0.00002 -0.00024 -0.00025 -0.00650 D10 3.13922 0.00001 0.00038 -0.00001 0.00038 3.13960 D11 3.14059 -0.00004 -0.00218 -0.00070 -0.00288 3.13771 D12 0.00287 -0.00003 -0.00178 -0.00047 -0.00225 0.00063 D13 -3.13934 -0.00001 -0.00089 0.00011 -0.00077 -3.14011 D14 0.00097 -0.00002 -0.00127 0.00001 -0.00126 -0.00029 D15 -0.00289 0.00003 0.00123 0.00057 0.00180 -0.00109 D16 3.13742 0.00002 0.00084 0.00046 0.00131 3.13873 D17 3.13698 -0.00001 -0.00050 0.00021 -0.00029 3.13669 D18 0.03716 0.00002 0.00056 0.00091 0.00146 0.03862 D19 -0.00013 0.00001 -0.00017 0.00046 0.00029 0.00016 D20 -3.09995 0.00004 0.00089 0.00115 0.00204 -3.09791 D21 -3.13908 0.00002 0.00163 0.00018 0.00181 -3.13727 D22 -0.03929 -0.00001 0.00056 -0.00048 0.00008 -0.03921 D23 -0.00133 0.00001 0.00123 -0.00005 0.00118 -0.00015 D24 3.09846 -0.00002 0.00016 -0.00071 -0.00055 3.09791 D25 3.14028 0.00003 0.00129 -0.00054 0.00075 3.14104 D26 0.00040 -0.00006 -0.00001 -0.00073 -0.00075 -0.00034 D27 0.00003 0.00004 0.00170 -0.00043 0.00126 0.00129 D28 -3.13985 -0.00005 0.00039 -0.00063 -0.00023 -3.14009 D29 -0.41032 0.00003 0.00628 0.00292 0.00919 -0.40113 D30 -2.81080 0.00016 0.01169 0.00597 0.01766 -2.79314 D31 2.77387 0.00007 0.00737 0.00361 0.01098 2.78485 D32 0.37339 0.00020 0.01279 0.00666 0.01945 0.39283 D33 -3.14059 0.00003 0.00072 -0.00002 0.00069 -3.13990 D34 0.00264 -0.00006 -0.00053 -0.00021 -0.00074 0.00190 Item Value Threshold Converged? Maximum Force 0.001341 0.000450 NO RMS Force 0.000263 0.000300 YES Maximum Displacement 0.023087 0.001800 NO RMS Displacement 0.003884 0.001200 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 4.288326 0.000000 3 H 2.469323 4.959392 0.000000 4 H 4.962895 2.483070 4.309711 0.000000 5 H 4.687885 5.410426 2.428023 3.627044 0.000000 6 H 5.405348 4.696730 3.626949 2.426480 1.685407 7 H 3.394291 4.467789 5.779408 6.482496 7.693570 8 C 1.084337 3.393460 2.148360 3.878558 3.979966 9 C 3.399915 1.084987 3.874529 2.148075 4.459377 10 C 2.143294 3.872080 1.087323 3.410521 2.606900 11 C 3.875560 2.150896 3.410226 1.087340 3.298135 12 C 2.156176 2.145155 3.409720 3.410948 4.750625 13 C 3.409160 3.412927 2.161607 2.162581 2.048031 14 C 2.754862 2.646667 4.674403 4.621614 6.213705 15 N 4.568980 4.576484 2.661199 2.662937 1.011186 16 O 3.970739 2.534104 5.772841 4.903968 7.078539 17 O 2.438418 3.987542 4.804959 5.762349 6.741582 6 7 8 9 10 6 H 0.000000 7 H 7.909098 0.000000 8 C 4.462338 3.739439 0.000000 9 C 3.976704 4.338589 2.416115 0.000000 10 C 3.298162 5.125195 1.387248 2.787214 0.000000 11 C 2.605300 5.578589 2.791224 1.385607 2.424375 12 C 4.750314 3.180640 1.403922 1.403630 2.425363 13 C 2.047486 5.924558 2.428549 2.425544 1.408961 14 C 6.197646 1.871949 2.528822 2.473922 3.794498 15 N 1.011269 7.294223 3.695338 3.692982 2.428668 16 O 6.816884 2.254860 3.657125 2.859539 4.819793 17 O 7.028337 0.974738 2.774631 3.656944 4.161819 11 12 13 14 15 11 C 0.000000 12 C 2.426542 0.000000 13 C 1.409407 2.820002 0.000000 14 C 3.758228 1.475861 4.295108 0.000000 15 N 2.429290 4.205961 1.386607 5.680927 0.000000 16 O 4.244347 2.396371 5.076111 1.217549 6.437274 17 O 4.797344 2.370827 5.019483 1.362953 6.375120 16 17 16 O 0.000000 17 O 2.251443 0.000000 Framework group C1[X(C7H7NO2)] Deg. of freedom 45 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.549901 -2.120804 -0.002148 2 1 0 -0.494018 2.167158 -0.000794 3 1 0 1.918997 -2.165602 -0.011723 4 1 0 1.988922 2.143541 -0.009932 5 1 0 3.965087 -0.886189 0.256449 6 1 0 3.992006 0.798991 0.250156 7 1 0 -3.724384 -0.919232 0.007529 8 6 0 0.005266 -1.189369 -0.004384 9 6 0 0.046494 1.226394 -0.003680 10 6 0 1.392287 -1.214384 -0.006073 11 6 0 1.431998 1.209666 -0.005374 12 6 0 -0.688984 0.030882 -0.002487 13 6 0 2.130652 -0.014388 -0.006697 14 6 0 -2.162565 0.112704 0.003016 15 7 0 3.516023 -0.037432 -0.060491 16 8 0 -2.811806 1.142706 0.005409 17 8 0 -2.768163 -1.108314 0.005587 --------------------------------------------------------------------- Rotational constants (GHZ): 3.8269505 0.7892806 0.6546283 164 basis functions, 308 primitive gaussians, 164 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 486.5771310487 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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) (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) = -476.178997920 A.U. after 11 cycles Convg = 0.5662D-08 -V/T = 2.0093 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000319548 RMS 0.000076193 Step number 19 out of a maximum of 86 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.12D+00 RLast= 3.13D-02 DXMaxT set to 3.42D-01 Eigenvalues --- 0.00732 0.01856 0.01899 0.01917 0.01956 Eigenvalues --- 0.01970 0.01979 0.01995 0.01997 0.02136 Eigenvalues --- 0.02164 0.02382 0.03949 0.06792 0.13923 Eigenvalues --- 0.15716 0.15986 0.16000 0.16022 0.16262 Eigenvalues --- 0.17662 0.21833 0.22534 0.23319 0.23595 Eigenvalues --- 0.24740 0.25353 0.28044 0.31070 0.39363 Eigenvalues --- 0.40143 0.42480 0.43206 0.43728 0.43766 Eigenvalues --- 0.43778 0.43975 0.44277 0.44727 0.47926 Eigenvalues --- 0.56566 0.60946 0.62889 0.69067 0.99616 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Cosine: 0.044 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.39531 -0.29350 -0.07497 0.00350 -0.12018 DIIS coeff's: 0.08984 Cosine: 0.987 > 0.500 Length: 1.196 GDIIS step was calculated using 6 of the last 19 vectors. Iteration 1 RMS(Cart)= 0.00087894 RMS(Int)= 0.00000225 Iteration 2 RMS(Cart)= 0.00000200 RMS(Int)= 0.00000105 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000105 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.04910 0.00018 0.00033 0.00019 0.00052 2.04962 R2 2.05033 0.00018 0.00033 0.00019 0.00052 2.05085 R3 2.05474 0.00020 0.00036 0.00022 0.00058 2.05532 R4 2.05478 0.00017 0.00029 0.00020 0.00049 2.05526 R5 1.91086 0.00012 0.00025 0.00013 0.00038 1.91124 R6 1.91102 0.00007 0.00019 0.00007 0.00026 1.91128 R7 1.84199 -0.00011 -0.00036 0.00012 -0.00024 1.84175 R8 2.62152 -0.00007 -0.00009 -0.00007 -0.00016 2.62136 R9 2.65303 0.00004 0.00004 0.00007 0.00011 2.65313 R10 2.61842 -0.00012 -0.00015 -0.00017 -0.00031 2.61810 R11 2.65248 0.00006 0.00008 0.00011 0.00019 2.65267 R12 2.66255 -0.00000 -0.00010 -0.00001 -0.00011 2.66244 R13 2.66339 0.00007 0.00001 0.00018 0.00019 2.66358 R14 2.78897 -0.00032 -0.00050 -0.00043 -0.00093 2.78804 R15 2.62031 -0.00013 0.00033 -0.00011 0.00022 2.62052 R16 2.30083 0.00014 -0.00003 0.00018 0.00014 2.30098 R17 2.57561 0.00024 0.00057 -0.00002 0.00055 2.57616 A1 2.09026 0.00003 0.00017 0.00011 0.00028 2.09055 A2 2.08682 -0.00006 -0.00023 -0.00019 -0.00042 2.08640 A3 2.10610 0.00003 0.00006 0.00008 0.00014 2.10624 A4 2.10436 0.00004 0.00008 0.00029 0.00038 2.10474 A5 2.06858 -0.00006 -0.00019 -0.00029 -0.00048 2.06810 A6 2.11024 0.00002 0.00011 -0.00000 0.00010 2.11035 A7 2.09452 0.00000 -0.00007 0.00006 -0.00001 2.09452 A8 2.08429 -0.00000 0.00009 -0.00010 -0.00001 2.08427 A9 2.10436 0.00000 -0.00002 0.00004 0.00002 2.10438 A10 2.09646 0.00001 0.00006 0.00007 0.00014 2.09660 A11 2.08520 -0.00002 0.00001 -0.00018 -0.00018 2.08502 A12 2.10152 0.00001 -0.00007 0.00011 0.00004 2.10156 A13 2.07280 -0.00005 -0.00013 -0.00010 -0.00023 2.07257 A14 2.14353 0.00001 0.00007 -0.00003 0.00004 2.14358 A15 2.06685 0.00004 0.00006 0.00013 0.00019 2.06704 A16 2.07134 -0.00001 0.00006 -0.00013 -0.00007 2.07127 A17 2.10534 0.00005 0.00027 -0.00000 0.00026 2.10560 A18 2.10567 -0.00003 -0.00034 0.00014 -0.00020 2.10547 A19 2.18869 0.00003 0.00044 -0.00019 0.00026 2.18895 A20 1.97576 0.00003 0.00000 0.00016 0.00016 1.97591 A21 2.11874 -0.00006 -0.00044 0.00003 -0.00042 2.11832 A22 1.97027 0.00000 -0.00041 -0.00055 -0.00097 1.96930 A23 2.03252 -0.00006 -0.00189 0.00049 -0.00140 2.03112 A24 2.03152 -0.00001 -0.00102 0.00009 -0.00094 2.03058 A25 1.83600 -0.00012 -0.00103 0.00017 -0.00086 1.83515 D1 0.00698 0.00000 0.00001 -0.00006 -0.00005 0.00693 D2 -3.13971 0.00000 -0.00010 0.00030 0.00020 -3.13951 D3 -3.13714 -0.00001 -0.00007 -0.00058 -0.00064 -3.13779 D4 -0.00064 -0.00001 -0.00018 -0.00022 -0.00040 -0.00104 D5 3.14017 -0.00000 -0.00010 -0.00015 -0.00025 3.13991 D6 0.00043 -0.00000 -0.00006 -0.00027 -0.00033 0.00010 D7 0.00110 0.00001 -0.00002 0.00036 0.00034 0.00144 D8 -3.13864 0.00000 0.00002 0.00025 0.00027 -3.13838 D9 -0.00650 -0.00000 -0.00017 -0.00009 -0.00026 -0.00676 D10 3.13960 -0.00001 -0.00005 -0.00029 -0.00035 3.13925 D11 3.13771 0.00001 -0.00030 0.00046 0.00016 3.13788 D12 0.00063 0.00001 -0.00018 0.00026 0.00007 0.00070 D13 -3.14011 0.00001 0.00008 0.00016 0.00023 -3.13988 D14 -0.00029 0.00001 0.00004 0.00027 0.00031 0.00002 D15 -0.00109 -0.00001 0.00021 -0.00038 -0.00018 -0.00127 D16 3.13873 -0.00000 0.00017 -0.00027 -0.00011 3.13862 D17 3.13669 0.00001 0.00009 0.00044 0.00053 3.13722 D18 0.03862 0.00001 0.00059 0.00022 0.00081 0.03943 D19 0.00016 0.00000 0.00020 0.00008 0.00029 0.00045 D20 -3.09791 0.00001 0.00071 -0.00014 0.00057 -3.09734 D21 -3.13727 -0.00001 0.00010 -0.00031 -0.00021 -3.13748 D22 -0.03921 -0.00001 -0.00039 -0.00009 -0.00048 -0.03969 D23 -0.00015 -0.00000 -0.00002 -0.00010 -0.00012 -0.00027 D24 3.09791 -0.00000 -0.00051 0.00012 -0.00039 3.09752 D25 3.14104 -0.00001 -0.00024 -0.00046 -0.00070 3.14033 D26 -0.00034 -0.00001 -0.00029 -0.00037 -0.00066 -0.00100 D27 0.00129 -0.00001 -0.00020 -0.00057 -0.00077 0.00052 D28 -3.14009 -0.00001 -0.00025 -0.00048 -0.00073 -3.14082 D29 -0.40113 -0.00002 -0.00013 0.00034 0.00022 -0.40091 D30 -2.79314 0.00005 0.00425 0.00054 0.00479 -2.78836 D31 2.78485 -0.00001 0.00038 0.00012 0.00050 2.78535 D32 0.39283 0.00006 0.00475 0.00032 0.00507 0.39790 D33 -3.13990 -0.00001 0.00002 -0.00034 -0.00032 -3.14022 D34 0.00190 -0.00001 -0.00003 -0.00025 -0.00028 0.00162 Item Value Threshold Converged? Maximum Force 0.000320 0.000450 YES RMS Force 0.000076 0.000300 YES Maximum Displacement 0.005544 0.001800 NO RMS Displacement 0.000879 0.001200 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 4.288403 0.000000 3 H 2.469790 4.959915 0.000000 4 H 4.963317 2.483653 4.310121 0.000000 5 H 4.687300 5.410368 2.427017 3.626996 0.000000 6 H 5.404906 4.696937 3.626369 2.426703 1.685147 7 H 3.393727 4.466844 5.779238 6.482077 7.692309 8 C 1.084612 3.393539 2.148534 3.878705 3.979040 9 C 3.400030 1.085263 3.874782 2.148223 4.458816 10 C 2.143620 3.872296 1.087628 3.410680 2.606003 11 C 3.875724 2.151201 3.410517 1.087598 3.297862 12 C 2.156194 2.145172 3.410057 3.411259 4.750015 13 C 3.409421 3.413309 2.161798 2.162774 2.047433 14 C 2.754344 2.646318 4.674228 4.621559 6.212576 15 N 4.569524 4.576840 2.661629 2.662816 1.011387 16 O 3.970324 2.533880 5.772920 4.904242 7.077787 17 O 2.437820 3.987554 4.804894 5.762651 6.740640 6 7 8 9 10 6 H 0.000000 7 H 7.907899 0.000000 8 C 4.461596 3.739088 0.000000 9 C 3.976332 4.338012 2.416086 0.000000 10 C 3.297506 5.124753 1.387164 2.787161 0.000000 11 C 2.605262 5.577891 2.791113 1.385440 2.424359 12 C 4.749885 3.179951 1.403979 1.403732 2.425434 13 C 2.047123 5.924022 2.428443 2.425513 1.408905 14 C 6.196730 1.871523 2.528463 2.473722 3.794073 15 N 1.011406 7.293845 3.695444 3.692928 2.428900 16 O 6.816393 2.253930 3.656972 2.859637 4.819634 17 O 7.027645 0.974612 2.774534 3.657119 4.161639 11 12 13 14 15 11 C 0.000000 12 C 2.426557 0.000000 13 C 1.409505 2.820111 0.000000 14 C 3.757824 1.475369 4.294729 0.000000 15 N 2.429335 4.206174 1.386721 5.680648 0.000000 16 O 4.244273 2.396146 5.076068 1.217624 6.437295 17 O 4.797305 2.370770 5.019399 1.363245 6.375171 16 17 16 O 0.000000 17 O 2.251505 0.000000 Framework group C1[X(C7H7NO2)] Deg. of freedom 45 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.550390 -2.120738 -0.001536 2 1 0 -0.494351 2.167299 -0.001044 3 1 0 1.918970 -2.165893 -0.010647 4 1 0 1.989172 2.143657 -0.010354 5 1 0 3.964214 -0.886740 0.256103 6 1 0 3.991388 0.798186 0.253702 7 1 0 -3.724007 -0.918465 0.007399 8 6 0 0.005244 -1.189262 -0.004265 9 6 0 0.046599 1.226470 -0.004038 10 6 0 1.392179 -1.214366 -0.005716 11 6 0 1.431937 1.209667 -0.005691 12 6 0 -0.689121 0.030988 -0.002519 13 6 0 2.130620 -0.014483 -0.006731 14 6 0 -2.162213 0.112739 0.003058 15 7 0 3.516092 -0.037293 -0.060959 16 8 0 -2.811790 1.142617 0.006023 17 8 0 -2.768098 -1.108464 0.005039 --------------------------------------------------------------------- Rotational constants (GHZ): 3.8268467 0.7893227 0.6546581 164 basis functions, 308 primitive gaussians, 164 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 486.5790503487 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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) (A) (A) (A) (A) SCF Done: E(RB+HF-LYP) = -476.178998973 A.U. after 8 cycles Convg = 0.9482D-08 -V/T = 2.0093 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000087896 RMS 0.000018593 Step number 20 out of a maximum of 86 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.38D+00 RLast= 7.93D-03 DXMaxT set to 3.42D-01 Eigenvalues --- 0.00722 0.01697 0.01873 0.01916 0.01955 Eigenvalues --- 0.01971 0.01979 0.01991 0.01995 0.02106 Eigenvalues --- 0.02172 0.02347 0.03931 0.06793 0.14295 Eigenvalues --- 0.15813 0.15993 0.16002 0.16125 0.16293 Eigenvalues --- 0.17551 0.21905 0.22315 0.22593 0.23581 Eigenvalues --- 0.24742 0.25280 0.27853 0.32468 0.38576 Eigenvalues --- 0.40006 0.40518 0.43229 0.43600 0.43758 Eigenvalues --- 0.43783 0.43900 0.44327 0.44732 0.46119 Eigenvalues --- 0.56877 0.60908 0.61814 0.70847 0.98826 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Cosine: 0.225 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.08719 -0.03830 -0.04646 -0.00750 -0.00005 DIIS coeff's: 0.00512 Cosine: 0.568 > 0.500 Length: 1.717 GDIIS step was calculated using 6 of the last 20 vectors. Iteration 1 RMS(Cart)= 0.00021556 RMS(Int)= 0.00000208 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000208 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.04962 -0.00000 0.00007 -0.00007 -0.00001 2.04961 R2 2.05085 -0.00001 0.00007 -0.00007 -0.00000 2.05085 R3 2.05532 -0.00000 0.00008 -0.00007 0.00000 2.05532 R4 2.05526 -0.00000 0.00006 -0.00006 -0.00000 2.05526 R5 1.91124 0.00000 0.00002 -0.00003 -0.00001 1.91124 R6 1.91128 0.00000 0.00000 -0.00002 -0.00001 1.91127 R7 1.84175 0.00002 -0.00006 0.00001 -0.00005 1.84170 R8 2.62136 -0.00000 -0.00002 0.00000 -0.00002 2.62134 R9 2.65313 0.00001 0.00002 0.00000 0.00003 2.65316 R10 2.61810 -0.00002 -0.00004 -0.00003 -0.00007 2.61803 R11 2.65267 0.00003 0.00003 0.00006 0.00009 2.65276 R12 2.66244 0.00001 -0.00001 0.00002 0.00001 2.66246 R13 2.66358 0.00001 0.00004 0.00001 0.00005 2.66362 R14 2.78804 -0.00007 -0.00017 -0.00012 -0.00029 2.78776 R15 2.62052 -0.00008 -0.00005 -0.00011 -0.00015 2.62037 R16 2.30098 0.00004 0.00001 0.00003 0.00004 2.30102 R17 2.57616 0.00009 0.00016 0.00012 0.00028 2.57644 A1 2.09055 -0.00000 0.00003 -0.00003 0.00000 2.09055 A2 2.08640 -0.00000 -0.00006 0.00003 -0.00003 2.08636 A3 2.10624 0.00000 0.00003 0.00000 0.00003 2.10627 A4 2.10474 0.00000 0.00004 -0.00003 0.00001 2.10475 A5 2.06810 -0.00001 -0.00006 0.00001 -0.00005 2.06804 A6 2.11035 0.00001 0.00003 0.00001 0.00004 2.11039 A7 2.09452 -0.00000 -0.00000 -0.00002 -0.00002 2.09449 A8 2.08427 -0.00000 0.00000 0.00000 0.00001 2.08428 A9 2.10438 0.00000 0.00000 0.00002 0.00002 2.10440 A10 2.09660 0.00001 0.00002 0.00002 0.00004 2.09664 A11 2.08502 -0.00001 -0.00002 -0.00003 -0.00005 2.08497 A12 2.10156 0.00000 0.00000 0.00001 0.00001 2.10157 A13 2.07257 -0.00001 -0.00005 -0.00002 -0.00007 2.07250 A14 2.14358 0.00000 0.00001 0.00000 0.00001 2.14359 A15 2.06704 0.00001 0.00004 0.00002 0.00006 2.06709 A16 2.07127 -0.00000 -0.00001 -0.00002 -0.00003 2.07124 A17 2.10560 0.00001 0.00005 0.00004 0.00009 2.10569 A18 2.10547 -0.00001 -0.00004 -0.00002 -0.00006 2.10541 A19 2.18895 -0.00001 0.00007 -0.00002 0.00005 2.18900 A20 1.97591 0.00002 0.00003 0.00004 0.00007 1.97598 A21 2.11832 -0.00001 -0.00010 -0.00002 -0.00012 2.11820 A22 1.96930 -0.00002 0.00006 -0.00015 -0.00008 1.96923 A23 2.03112 0.00001 -0.00013 0.00015 0.00003 2.03115 A24 2.03058 0.00001 -0.00003 0.00007 0.00006 2.03064 A25 1.83515 0.00001 -0.00012 0.00007 -0.00005 1.83510 D1 0.00693 -0.00000 0.00001 -0.00008 -0.00007 0.00686 D2 -3.13951 -0.00000 0.00001 -0.00012 -0.00011 -3.13962 D3 -3.13779 0.00000 -0.00003 0.00010 0.00007 -3.13771 D4 -0.00104 0.00000 -0.00002 0.00006 0.00003 -0.00101 D5 3.13991 0.00000 -0.00002 0.00003 0.00001 3.13992 D6 0.00010 0.00000 -0.00002 0.00009 0.00006 0.00016 D7 0.00144 -0.00000 0.00001 -0.00014 -0.00013 0.00131 D8 -3.13838 -0.00000 0.00001 -0.00009 -0.00008 -3.13846 D9 -0.00676 0.00000 -0.00002 0.00003 0.00001 -0.00676 D10 3.13925 0.00000 -0.00004 0.00012 0.00008 3.13933 D11 3.13788 -0.00000 0.00004 -0.00019 -0.00015 3.13772 D12 0.00070 -0.00000 0.00003 -0.00010 -0.00008 0.00062 D13 -3.13988 -0.00000 0.00005 -0.00005 -0.00000 -3.13988 D14 0.00002 -0.00000 0.00005 -0.00010 -0.00005 -0.00004 D15 -0.00127 0.00000 -0.00001 0.00017 0.00016 -0.00111 D16 3.13862 0.00000 -0.00001 0.00012 0.00010 3.13873 D17 3.13722 -0.00000 0.00004 -0.00003 0.00001 3.13722 D18 0.03943 0.00000 0.00006 -0.00002 0.00004 0.03947 D19 0.00045 0.00000 0.00004 0.00001 0.00004 0.00049 D20 -3.09734 0.00000 0.00006 0.00002 0.00008 -3.09726 D21 -3.13748 0.00000 -0.00005 0.00010 0.00005 -3.13743 D22 -0.03969 0.00000 -0.00007 0.00010 0.00002 -0.03966 D23 -0.00027 -0.00000 -0.00004 0.00001 -0.00002 -0.00030 D24 3.09752 -0.00000 -0.00006 0.00001 -0.00005 3.09746 D25 3.14033 -0.00001 -0.00012 -0.00033 -0.00045 3.13989 D26 -0.00100 -0.00001 -0.00011 -0.00036 -0.00047 -0.00147 D27 0.00052 -0.00001 -0.00012 -0.00028 -0.00040 0.00012 D28 -3.14082 -0.00001 -0.00011 -0.00031 -0.00042 -3.14124 D29 -0.40091 0.00000 -0.00005 0.00051 0.00046 -0.40046 D30 -2.78836 0.00001 0.00000 0.00047 0.00047 -2.78789 D31 2.78535 0.00000 -0.00002 0.00051 0.00049 2.78584 D32 0.39790 0.00001 0.00002 0.00048 0.00050 0.39840 D33 -3.14022 -0.00001 -0.00005 -0.00013 -0.00019 -3.14040 D34 0.00162 -0.00001 -0.00005 -0.00016 -0.00021 0.00142 Item Value Threshold Converged? Maximum Force 0.000088 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.000926 0.001800 YES RMS Displacement 0.000216 0.001200 YES Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,8) 1.0846 -DE/DX = 0.0 ! ! R2 R(2,9) 1.0853 -DE/DX = 0.0 ! ! R3 R(3,10) 1.0876 -DE/DX = 0.0 ! ! R4 R(4,11) 1.0876 -DE/DX = 0.0 ! ! R5 R(5,15) 1.0114 -DE/DX = 0.0 ! ! R6 R(6,15) 1.0114 -DE/DX = 0.0 ! ! R7 R(7,17) 0.9746 -DE/DX = 0.0 ! ! R8 R(8,10) 1.3872 -DE/DX = 0.0 ! ! R9 R(8,12) 1.404 -DE/DX = 0.0 ! ! R10 R(9,11) 1.3854 -DE/DX = 0.0 ! ! R11 R(9,12) 1.4037 -DE/DX = 0.0 ! ! R12 R(10,13) 1.4089 -DE/DX = 0.0 ! ! R13 R(11,13) 1.4095 -DE/DX = 0.0 ! ! R14 R(12,14) 1.4754 -DE/DX = -0.0001 ! ! R15 R(13,15) 1.3867 -DE/DX = -0.0001 ! ! R16 R(14,16) 1.2176 -DE/DX = 0.0 ! ! R17 R(14,17) 1.3632 -DE/DX = 0.0001 ! ! A1 A(1,8,10) 119.7795 -DE/DX = 0.0 ! ! A2 A(1,8,12) 119.5418 -DE/DX = 0.0 ! ! A3 A(10,8,12) 120.6784 -DE/DX = 0.0 ! ! A4 A(2,9,11) 120.5926 -DE/DX = 0.0 ! ! A5 A(2,9,12) 118.4931 -DE/DX = 0.0 ! ! A6 A(11,9,12) 120.914 -DE/DX = 0.0 ! ! A7 A(3,10,8) 120.007 -DE/DX = 0.0 ! ! A8 A(3,10,13) 119.4201 -DE/DX = 0.0 ! ! A9 A(8,10,13) 120.5723 -DE/DX = 0.0 ! ! A10 A(4,11,9) 120.1262 -DE/DX = 0.0 ! ! A11 A(4,11,13) 119.4629 -DE/DX = 0.0 ! ! A12 A(9,11,13) 120.4105 -DE/DX = 0.0 ! ! A13 A(8,12,9) 118.7496 -DE/DX = 0.0 ! ! A14 A(8,12,14) 122.8178 -DE/DX = 0.0 ! ! A15 A(9,12,14) 118.4325 -DE/DX = 0.0 ! ! A16 A(10,13,11) 118.6751 -DE/DX = 0.0 ! ! A17 A(10,13,15) 120.642 -DE/DX = 0.0 ! ! A18 A(11,13,15) 120.6347 -DE/DX = 0.0 ! ! A19 A(12,14,16) 125.4176 -DE/DX = 0.0 ! ! A20 A(12,14,17) 113.2115 -DE/DX = 0.0 ! ! A21 A(16,14,17) 121.3709 -DE/DX = 0.0 ! ! A22 A(5,15,6) 112.8327 -DE/DX = 0.0 ! ! A23 A(5,15,13) 116.3743 -DE/DX = 0.0 ! ! A24 A(6,15,13) 116.3439 -DE/DX = 0.0 ! ! A25 A(7,17,14) 105.1461 -DE/DX = 0.0 ! ! D1 D(1,8,10,3) 0.3972 -DE/DX = 0.0 ! ! D2 D(1,8,10,13) -179.8807 -DE/DX = 0.0 ! ! D3 D(12,8,10,3) -179.7819 -DE/DX = 0.0 ! ! D4 D(12,8,10,13) -0.0598 -DE/DX = 0.0 ! ! D5 D(1,8,12,9) 179.9037 -DE/DX = 0.0 ! ! D6 D(1,8,12,14) 0.0057 -DE/DX = 0.0 ! ! D7 D(10,8,12,9) 0.0824 -DE/DX = 0.0 ! ! D8 D(10,8,12,14) -179.8157 -DE/DX = 0.0 ! ! D9 D(2,9,11,4) -0.3876 -DE/DX = 0.0 ! ! D10 D(2,9,11,13) 179.8656 -DE/DX = 0.0 ! ! D11 D(12,9,11,4) 179.787 -DE/DX = 0.0 ! ! D12 D(12,9,11,13) 0.0403 -DE/DX = 0.0 ! ! D13 D(2,9,12,8) -179.9017 -DE/DX = 0.0 ! ! D14 D(2,9,12,14) 0.0009 -DE/DX = 0.0 ! ! D15 D(11,9,12,8) -0.0728 -DE/DX = 0.0 ! ! D16 D(11,9,12,14) 179.8298 -DE/DX = 0.0 ! ! D17 D(3,10,13,11) 179.7492 -DE/DX = 0.0 ! ! D18 D(3,10,13,15) 2.2592 -DE/DX = 0.0 ! ! D19 D(8,10,13,11) 0.0255 -DE/DX = 0.0 ! ! D20 D(8,10,13,15) -177.4646 -DE/DX = 0.0 ! ! D21 D(4,11,13,10) -179.7642 -DE/DX = 0.0 ! ! D22 D(4,11,13,15) -2.2739 -DE/DX = 0.0 ! ! D23 D(9,11,13,10) -0.0157 -DE/DX = 0.0 ! ! D24 D(9,11,13,15) 177.4746 -DE/DX = 0.0 ! ! D25 D(8,12,14,16) 179.9279 -DE/DX = 0.0 ! ! D26 D(8,12,14,17) -0.0572 -DE/DX = 0.0 ! ! D27 D(9,12,14,16) 0.0295 -DE/DX = 0.0 ! ! D28 D(9,12,14,17) -179.9556 -DE/DX = 0.0 ! ! D29 D(10,13,15,5) -22.9707 -DE/DX = 0.0 ! ! D30 D(10,13,15,6) -159.7612 -DE/DX = 0.0 ! ! D31 D(11,13,15,5) 159.5887 -DE/DX = 0.0 ! ! D32 D(11,13,15,6) 22.7981 -DE/DX = 0.0 ! ! D33 D(12,14,17,7) -179.9213 -DE/DX = 0.0 ! ! D34 D(16,14,17,7) 0.0929 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 4.288403 0.000000 3 H 2.469790 4.959915 0.000000 4 H 4.963317 2.483653 4.310121 0.000000 5 H 4.687300 5.410368 2.427017 3.626996 0.000000 6 H 5.404906 4.696937 3.626369 2.426703 1.685147 7 H 3.393727 4.466844 5.779238 6.482077 7.692309 8 C 1.084612 3.393539 2.148534 3.878705 3.979040 9 C 3.400030 1.085263 3.874782 2.148223 4.458816 10 C 2.143620 3.872296 1.087628 3.410680 2.606003 11 C 3.875724 2.151201 3.410517 1.087598 3.297862 12 C 2.156194 2.145172 3.410057 3.411259 4.750015 13 C 3.409421 3.413309 2.161798 2.162774 2.047433 14 C 2.754344 2.646318 4.674228 4.621559 6.212576 15 N 4.569524 4.576840 2.661629 2.662816 1.011387 16 O 3.970324 2.533880 5.772920 4.904242 7.077787 17 O 2.437820 3.987554 4.804894 5.762651 6.740640 6 7 8 9 10 6 H 0.000000 7 H 7.907899 0.000000 8 C 4.461596 3.739088 0.000000 9 C 3.976332 4.338012 2.416086 0.000000 10 C 3.297506 5.124753 1.387164 2.787161 0.000000 11 C 2.605262 5.577891 2.791113 1.385440 2.424359 12 C 4.749885 3.179951 1.403979 1.403732 2.425434 13 C 2.047123 5.924022 2.428443 2.425513 1.408905 14 C 6.196730 1.871523 2.528463 2.473722 3.794073 15 N 1.011406 7.293845 3.695444 3.692928 2.428900 16 O 6.816393 2.253930 3.656972 2.859637 4.819634 17 O 7.027645 0.974612 2.774534 3.657119 4.161639 11 12 13 14 15 11 C 0.000000 12 C 2.426557 0.000000 13 C 1.409505 2.820111 0.000000 14 C 3.757824 1.475369 4.294729 0.000000 15 N 2.429335 4.206174 1.386721 5.680648 0.000000 16 O 4.244273 2.396146 5.076068 1.217624 6.437295 17 O 4.797305 2.370770 5.019399 1.363245 6.375171 16 17 16 O 0.000000 17 O 2.251505 0.000000 Framework group C1[X(C7H7NO2)] Deg. of freedom 45 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.550390 -2.120738 -0.001536 2 1 0 -0.494351 2.167299 -0.001044 3 1 0 1.918970 -2.165893 -0.010647 4 1 0 1.989172 2.143657 -0.010354 5 1 0 3.964214 -0.886740 0.256103 6 1 0 3.991388 0.798186 0.253702 7 1 0 -3.724007 -0.918465 0.007399 8 6 0 0.005244 -1.189262 -0.004265 9 6 0 0.046599 1.226470 -0.004038 10 6 0 1.392179 -1.214366 -0.005716 11 6 0 1.431937 1.209667 -0.005691 12 6 0 -0.689121 0.030988 -0.002519 13 6 0 2.130620 -0.014483 -0.006731 14 6 0 -2.162213 0.112739 0.003058 15 7 0 3.516092 -0.037293 -0.060959 16 8 0 -2.811790 1.142617 0.006023 17 8 0 -2.768098 -1.108464 0.005039 --------------------------------------------------------------------- Rotational constants (GHZ): 3.8268467 0.7893227 0.6546581 ********************************************************************** 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) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.18340 -19.12266 -14.35672 -10.30770 -10.24298 Alpha occ. eigenvalues -- -10.19720 -10.19476 -10.19085 -10.19080 -10.19029 Alpha occ. eigenvalues -- -1.09016 -0.99747 -0.93267 -0.84619 -0.75112 Alpha occ. eigenvalues -- -0.74873 -0.64869 -0.62100 -0.58279 -0.53265 Alpha occ. eigenvalues -- -0.52347 -0.49894 -0.46818 -0.44572 -0.43394 Alpha occ. eigenvalues -- -0.42980 -0.42397 -0.40266 -0.38652 -0.37283 Alpha occ. eigenvalues -- -0.34438 -0.31894 -0.30242 -0.26436 -0.25570 Alpha occ. eigenvalues -- -0.21366 Alpha virt. eigenvalues -- -0.02953 -0.00269 0.06382 0.07948 0.08505 Alpha virt. eigenvalues -- 0.11098 0.11260 0.16234 0.17642 0.18224 Alpha virt. eigenvalues -- 0.19736 0.24598 0.25796 0.28184 0.30560 Alpha virt. eigenvalues -- 0.32812 0.34619 0.38393 0.38757 0.49716 Alpha virt. eigenvalues -- 0.51192 0.53135 0.53854 0.54997 0.56501 Alpha virt. eigenvalues -- 0.58111 0.58808 0.59392 0.60617 0.62060 Alpha virt. eigenvalues -- 0.63611 0.64073 0.65516 0.68985 0.69333 Alpha virt. eigenvalues -- 0.71414 0.75693 0.76458 0.79646 0.80631 Alpha virt. eigenvalues -- 0.82169 0.83421 0.84831 0.85752 0.87417 Alpha virt. eigenvalues -- 0.88598 0.91427 0.93723 0.93950 0.96698 Alpha virt. eigenvalues -- 0.98415 1.00503 1.01797 1.04984 1.05380 Alpha virt. eigenvalues -- 1.10338 1.12459 1.16461 1.19550 1.24173 Alpha virt. eigenvalues -- 1.25400 1.29938 1.31031 1.33570 1.35769 Alpha virt. eigenvalues -- 1.41080 1.41500 1.44959 1.46329 1.48036 Alpha virt. eigenvalues -- 1.49739 1.50930 1.56972 1.69855 1.70322 Alpha virt. eigenvalues -- 1.76628 1.76871 1.78774 1.80788 1.84638 Alpha virt. eigenvalues -- 1.85421 1.88590 1.90842 1.91699 1.94962 Alpha virt. eigenvalues -- 1.96383 1.97986 2.02777 2.04757 2.07612 Alpha virt. eigenvalues -- 2.08288 2.13483 2.17704 2.18482 2.21187 Alpha virt. eigenvalues -- 2.25852 2.31245 2.31573 2.38967 2.41785 Alpha virt. eigenvalues -- 2.44064 2.47093 2.49988 2.51958 2.60846 Alpha virt. eigenvalues -- 2.61722 2.67204 2.69523 2.71072 2.74788 Alpha virt. eigenvalues -- 2.79052 2.84994 2.89650 2.95264 3.01159 Alpha virt. eigenvalues -- 3.09862 3.19131 3.43368 3.82387 3.87062 Alpha virt. eigenvalues -- 4.08034 4.11216 4.11658 4.24005 4.31833 Alpha virt. eigenvalues -- 4.39977 4.50742 4.73420 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 H 0.157847 2 H 0.162027 3 H 0.123382 4 H 0.124888 5 H 0.328301 6 H 0.328669 7 H 0.407332 8 C -0.169224 9 C -0.164575 10 C -0.179910 11 C -0.180952 12 C 0.068252 13 C 0.335570 14 C 0.527131 15 N -0.790275 16 O -0.487937 17 O -0.590526 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 H 0.000000 2 H 0.000000 3 H 0.000000 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 C -0.011376 9 C -0.002549 10 C -0.056527 11 C -0.056064 12 C 0.068252 13 C 0.335570 14 C 0.527131 15 N -0.133306 16 O -0.487937 17 O -0.183194 Sum of Mulliken charges= -0.00000 Electronic spatial extent (au): = 1628.7298 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.5325 Y= -1.3620 Z= 1.0020 Tot= 3.9163 1\1\GINC-CHIANINA\FOpt\RB3LYP\6-31G(d)\C7H7N1O2\MILO\16-May-2006\0\\#T B3LYP/6-31G* OPT=GDIIS\\4_aminobenzoic_acid_3847\\0,1\H,-0.5407962637 ,-2.1222981776,-0.0620506748\H,-0.5040049945,2.1645879424,0.0459126224 \H,1.9286275745,-2.156997629,-0.0374929527\H,1.9794863169,2.1514575575 ,0.0710063598\H,3.9641843802,-0.8764472863,0.2897855236\H,3.9838299067 ,0.8081123495,0.3296872236\H,-3.719589094,-0.9337587836,-0.0679183873\ C,0.0106374532,-1.1887535575,-0.0337767842\C,0.0411488069,1.22637134,0 .0271331203\C,1.3975567666,-1.2080769759,-0.0163125229\C,1.4264354925, 1.2153450956,0.0445798275\C,-0.6891508797,0.0281909118,-0.0114551085\C ,2.1305492445,-0.0054983748,0.0229281991\C,-2.162528561,0.1036832431,- 0.0245997285\N,3.516732596,-0.0212175502,-0.0123272524\O,-2.8166970416 ,1.1304715558,-0.0051646187\O,-2.7628974505,-1.1196844577,-0.061538002 \\Version=IA64L-G03RevC.02\State=1-A\HF=-476.178999\RMSD=9.482e-09\RMS F=3.758e-05\Dipole=1.3865276,-0.5397484,0.4003044\PG=C01 [X(C7H7N1O2)] \\@ The most important thing in communication is to hear what isn't being said. -- Peter F. Drucker Job cpu time: 0 days 0 hours 24 minutes 36.6 seconds. File lengths (MBytes): RWF= 26 Int= 0 D2E= 0 Chk= 28 Scr= 1 Normal termination of Gaussian 03 at Tue May 16 13:43:06 2006. Initial command: /usr2/g03/l1.exe /chianina/data/milo/scratch/Gau-19717.inp -scrdir=/chianina/data/milo/scratch/ Entering Link 1 = /usr2/g03/l1.exe PID= 21529. 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 16-May-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_aminobenzoic_acid_3847 ------------------------ Redundant internal coordinates taken from checkpoint file: temp.chk Charge = 0 Multiplicity = 1 H,0,-0.5407962637,-2.1222981776,-0.0620506748 H,0,-0.5040049945,2.1645879424,0.0459126224 H,0,1.9286275745,-2.156997629,-0.0374929527 H,0,1.9794863169,2.1514575575,0.0710063598 H,0,3.9641843802,-0.8764472863,0.2897855236 H,0,3.9838299067,0.8081123495,0.3296872236 H,0,-3.719589094,-0.9337587836,-0.0679183873 C,0,0.0106374532,-1.1887535575,-0.0337767842 C,0,0.0411488069,1.22637134,0.0271331203 C,0,1.3975567666,-1.2080769759,-0.0163125229 C,0,1.4264354925,1.2153450956,0.0445798275 C,0,-0.6891508797,0.0281909118,-0.0114551085 C,0,2.1305492445,-0.0054983748,0.0229281991 C,0,-2.162528561,0.1036832431,-0.0245997285 N,0,3.516732596,-0.0212175502,-0.0123272524 O,0,-2.8166970416,1.1304715558,-0.0051646187 O,0,-2.7628974505,-1.1196844577,-0.061538002 Recover connectivity data from disk. Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 4.288403 0.000000 3 H 2.469790 4.959915 0.000000 4 H 4.963317 2.483653 4.310121 0.000000 5 H 4.687300 5.410368 2.427017 3.626996 0.000000 6 H 5.404906 4.696937 3.626369 2.426703 1.685147 7 H 3.393727 4.466844 5.779238 6.482077 7.692309 8 C 1.084612 3.393539 2.148534 3.878705 3.979040 9 C 3.400030 1.085263 3.874782 2.148223 4.458816 10 C 2.143620 3.872296 1.087628 3.410680 2.606003 11 C 3.875724 2.151201 3.410517 1.087598 3.297862 12 C 2.156194 2.145172 3.410057 3.411259 4.750015 13 C 3.409421 3.413309 2.161798 2.162774 2.047433 14 C 2.754344 2.646318 4.674228 4.621559 6.212576 15 N 4.569524 4.576840 2.661629 2.662816 1.011387 16 O 3.970324 2.533880 5.772920 4.904242 7.077787 17 O 2.437820 3.987554 4.804894 5.762651 6.740640 6 7 8 9 10 6 H 0.000000 7 H 7.907899 0.000000 8 C 4.461596 3.739088 0.000000 9 C 3.976332 4.338012 2.416086 0.000000 10 C 3.297506 5.124753 1.387164 2.787161 0.000000 11 C 2.605262 5.577891 2.791113 1.385440 2.424359 12 C 4.749885 3.179951 1.403979 1.403732 2.425434 13 C 2.047123 5.924022 2.428443 2.425513 1.408905 14 C 6.196730 1.871523 2.528463 2.473722 3.794073 15 N 1.011406 7.293845 3.695444 3.692928 2.428900 16 O 6.816393 2.253930 3.656972 2.859637 4.819634 17 O 7.027645 0.974612 2.774534 3.657119 4.161639 11 12 13 14 15 11 C 0.000000 12 C 2.426557 0.000000 13 C 1.409505 2.820111 0.000000 14 C 3.757824 1.475369 4.294729 0.000000 15 N 2.429335 4.206174 1.386721 5.680648 0.000000 16 O 4.244273 2.396146 5.076068 1.217624 6.437295 17 O 4.797305 2.370770 5.019399 1.363245 6.375171 16 17 16 O 0.000000 17 O 2.251505 0.000000 Framework group C1[X(C7H7NO2)] Deg. of freedom 45 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.550390 -2.120738 -0.001536 2 1 0 -0.494351 2.167299 -0.001044 3 1 0 1.918970 -2.165893 -0.010647 4 1 0 1.989172 2.143657 -0.010354 5 1 0 3.964214 -0.886740 0.256103 6 1 0 3.991388 0.798186 0.253702 7 1 0 -3.724007 -0.918465 0.007399 8 6 0 0.005244 -1.189262 -0.004265 9 6 0 0.046599 1.226470 -0.004038 10 6 0 1.392179 -1.214366 -0.005716 11 6 0 1.431937 1.209667 -0.005691 12 6 0 -0.689121 0.030988 -0.002519 13 6 0 2.130620 -0.014483 -0.006731 14 6 0 -2.162213 0.112739 0.003058 15 7 0 3.516092 -0.037293 -0.060959 16 8 0 -2.811790 1.142617 0.006023 17 8 0 -2.768098 -1.108464 0.005039 --------------------------------------------------------------------- Rotational constants (GHZ): 3.8268467 0.7893227 0.6546581 125 basis functions, 192 primitive gaussians, 125 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 486.5790503487 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) SCF Done: E(RPBE+HF-PBE) = -473.063976060 A.U. after 12 cycles Convg = 0.9188D-08 -V/T = 2.0083 S**2 = 0.0000 NROrb= 125 NOA= 36 NOB= 36 NVA= 89 NVB= 89 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 H Isotropic = 23.9863 Anisotropy = 5.7931 XX= 27.4567 YX= -1.3467 ZX= 0.1062 XY= -0.6963 YY= 25.1838 ZY= 0.0659 XZ= -0.0116 YZ= -0.0020 ZZ= 19.3185 Eigenvalues: 19.3180 24.7926 27.8484 2 H Isotropic = 23.7814 Anisotropy = 5.2475 XX= 26.9020 YX= 0.8355 ZX= 0.1051 XY= 0.9319 YY= 25.2120 ZY= -0.0685 XZ= -0.0116 YZ= 0.0102 ZZ= 19.2302 Eigenvalues: 19.2297 24.8347 27.2798 3 H Isotropic = 25.5923 Anisotropy = 3.7339 XX= 27.7568 YX= 0.3324 ZX= 0.1185 XY= 0.4935 YY= 27.5553 ZY= 0.1825 XZ= 0.0377 YZ= -0.1963 ZZ= 21.4650 Eigenvalues: 21.4640 27.2314 28.0816 4 H Isotropic = 25.5027 Anisotropy = 3.8139 XX= 27.6708 YX= -0.3747 ZX= 0.1128 XY= -0.5056 YY= 27.5270 ZY= -0.1838 XZ= 0.0363 YZ= 0.1938 ZZ= 21.3103 Eigenvalues: 21.3094 27.1534 28.0453 5 H Isotropic = 29.0693 Anisotropy = 13.7417 XX= 31.8080 YX= -6.4102 ZX= 2.1972 XY= -4.0386 YY= 32.8285 ZY= -1.5798 XZ= 3.3657 YZ= -2.0569 ZZ= 22.5715 Eigenvalues: 21.7834 27.1941 38.2305 6 H Isotropic = 29.0639 Anisotropy = 13.7389 XX= 32.1069 YX= 6.4152 ZX= 2.2189 XY= 4.1064 YY= 32.5156 ZY= 1.4904 XZ= 3.4069 YZ= 1.9131 ZZ= 22.5694 Eigenvalues: 21.7933 27.1753 38.2232 7 H Isotropic = 26.9505 Anisotropy = 12.7309 XX= 34.5177 YX= 2.1563 ZX= 0.0272 XY= 4.9433 YY= 21.7415 ZY= -0.0071 XZ= -0.0165 YZ= -0.0134 ZZ= 24.5922 Eigenvalues: 20.8214 24.5923 35.4378 8 C Isotropic = 88.3045 Anisotropy = 158.6537 XX= 52.2571 YX= -31.3875 ZX= 0.6108 XY= -21.3975 YY= 18.5842 ZY= 0.2251 XZ= 0.2970 YZ= 0.0512 ZZ= 194.0721 Eigenvalues: 4.1146 66.7252 194.0736 9 C Isotropic = 87.1434 Anisotropy = 163.1624 XX= 56.1512 YX= 28.8424 ZX= 0.6302 XY= 25.8219 YY= 9.3621 ZY= -0.3094 XZ= 0.2576 YZ= -0.1092 ZZ= 195.9168 Eigenvalues: -3.2211 68.7330 195.9183 10 C Isotropic = 106.1182 Anisotropy = 116.9033 XX= 87.7670 YX= 23.2425 ZX= 0.7814 XY= 25.5837 YY= 46.5899 ZY= -0.1297 XZ= 3.7910 YZ= -0.0765 ZZ= 183.9977 Eigenvalues: 35.2353 99.0656 184.0537 11 C Isotropic = 105.6910 Anisotropy = 117.6147 XX= 86.1857 YX= -24.4286 ZX= 0.7745 XY= -26.3650 YY= 46.8411 ZY= 0.1045 XZ= 3.7168 YZ= -0.2032 ZZ= 184.0463 Eigenvalues: 34.3828 98.5895 184.1008 12 C Isotropic = 100.0981 Anisotropy = 123.8181 XX= 32.2218 YX= 4.4543 ZX= 0.5475 XY= 1.0720 YY= 85.4308 ZY= -0.0238 XZ= -1.6133 YZ= 0.0543 ZZ= 182.6416 Eigenvalues: 32.0768 85.5740 182.6435 13 C Isotropic = 73.9470 Anisotropy = 153.3678 XX= 1.9690 YX= 0.3983 ZX= -1.8962 XY= 0.7440 YY= 43.6808 ZY= 0.0424 XZ= 1.1075 YZ= 0.0095 ZZ= 176.1913 Eigenvalues: 1.9603 43.6886 176.1922 14 C Isotropic = 57.0110 Anisotropy = 78.7617 XX= 12.2650 YX= -44.0718 ZX= 0.4331 XY= -68.5732 YY= 49.2504 ZY= 0.2178 XZ= 0.2709 YZ= 0.1640 ZZ= 109.5175 Eigenvalues: -28.5241 90.0382 109.5188 15 N Isotropic = 206.7536 Anisotropy = 72.0603 XX= 253.2146 YX= -1.5296 ZX= 3.8553 XY= -1.0303 YY= 173.8442 ZY= 0.0289 XZ= -23.4479 YZ= 0.3048 ZZ= 193.2020 Eigenvalues: 173.8235 191.6434 254.7938 16 O Isotropic = -32.0491 Anisotropy = 508.0823 XX= -171.4834 YX= 24.0067 ZX= 1.9588 XY= 26.4415 YY= -231.3280 ZY= -0.4024 XZ= 2.0693 YZ= 0.0605 ZZ= 306.6639 Eigenvalues: -240.5426 -162.2772 306.6724 17 O Isotropic = 170.4478 Anisotropy = 169.7063 XX= 95.7572 YX= 53.3155 ZX= 0.3659 XY= 161.3339 YY= 222.2600 ZY= -0.4262 XZ= 0.6398 YZ= -0.3063 ZZ= 193.3261 Eigenvalues: 34.4295 193.3285 283.5853 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.15060 -19.09512 -14.33993 -10.29848 -10.23735 Alpha occ. eigenvalues -- -10.19031 -10.18880 -10.18563 -10.18361 -10.18326 Alpha occ. eigenvalues -- -1.13208 -1.03902 -0.96316 -0.88048 -0.77954 Alpha occ. eigenvalues -- -0.77766 -0.67257 -0.64563 -0.60348 -0.55536 Alpha occ. eigenvalues -- -0.54028 -0.51745 -0.47368 -0.46145 -0.45442 Alpha occ. eigenvalues -- -0.44806 -0.44086 -0.41586 -0.40376 -0.38180 Alpha occ. eigenvalues -- -0.35633 -0.32969 -0.30608 -0.27161 -0.26997 Alpha occ. eigenvalues -- -0.22015 Alpha virt. eigenvalues -- -0.02062 0.00568 0.08455 0.11287 0.12158 Alpha virt. eigenvalues -- 0.14308 0.14701 0.19600 0.19878 0.20967 Alpha virt. eigenvalues -- 0.23365 0.27260 0.28108 0.30580 0.34099 Alpha virt. eigenvalues -- 0.36402 0.39153 0.42314 0.46874 0.57374 Alpha virt. eigenvalues -- 0.61192 0.69341 0.70208 0.71653 0.74173 Alpha virt. eigenvalues -- 0.75226 0.76950 0.80311 0.81832 0.82048 Alpha virt. eigenvalues -- 0.83717 0.84816 0.85841 0.89296 0.90339 Alpha virt. eigenvalues -- 0.93918 0.96860 0.98420 1.00611 1.02197 Alpha virt. eigenvalues -- 1.08719 1.10828 1.14208 1.16448 1.19189 Alpha virt. eigenvalues -- 1.19985 1.23062 1.31560 1.35810 1.40017 Alpha virt. eigenvalues -- 1.41473 1.45904 1.46367 1.52461 1.53200 Alpha virt. eigenvalues -- 1.53765 1.56084 1.61841 1.64185 1.70675 Alpha virt. eigenvalues -- 1.74145 1.83031 1.89487 1.91385 2.05597 Alpha virt. eigenvalues -- 2.06389 2.07503 2.10774 2.14170 2.16254 Alpha virt. eigenvalues -- 2.23931 2.25754 2.30069 2.33671 2.41968 Alpha virt. eigenvalues -- 2.42583 2.45878 2.58315 2.64524 2.65084 Alpha virt. eigenvalues -- 2.68801 2.75833 2.78904 2.79682 2.85806 Alpha virt. eigenvalues -- 2.87938 3.01082 3.19979 3.54629 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 H 0.168099 2 H 0.171028 3 H 0.137570 4 H 0.138721 5 H 0.223050 6 H 0.223308 7 H 0.282813 8 C -0.105307 9 C -0.091630 10 C -0.128005 11 C -0.129819 12 C -0.196625 13 C 0.230143 14 C 0.688140 15 N -0.605542 16 O -0.517996 17 O -0.487949 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 H 0.000000 2 H 0.000000 3 H 0.000000 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 C 0.062792 9 C 0.079398 10 C 0.009564 11 C 0.008903 12 C -0.196625 13 C 0.230143 14 C 0.688140 15 N -0.159184 16 O -0.517996 17 O -0.205136 Sum of Mulliken charges= -0.00000 Electronic spatial extent (au): = 1627.8987 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.3876 Y= -1.2735 Z= 1.0826 Tot= 3.7775 1\1\GINC-CHIANINA\SP\RPBE1PBE\3-21G**\C7H7N1O2\MILO\16-May-2006\0\\#T PBE1PBE/3-21G** GUESS=READ GEOM=CHECKPOINT NMR\\4_aminobenzoic_acid_38 47\\0,1\H,0,-0.5407962637,-2.1222981776,-0.0620506748\H,0,-0.504004994 5,2.1645879424,0.0459126224\H,0,1.9286275745,-2.156997629,-0.037492952 7\H,0,1.9794863169,2.1514575575,0.0710063598\H,0,3.9641843802,-0.87644 72863,0.2897855236\H,0,3.9838299067,0.8081123495,0.3296872236\H,0,-3.7 19589094,-0.9337587836,-0.0679183873\C,0,0.0106374532,-1.1887535575,-0 .0337767842\C,0,0.0411488069,1.22637134,0.0271331203\C,0,1.3975567666, -1.2080769759,-0.0163125229\C,0,1.4264354925,1.2153450956,0.0445798275 \C,0,-0.6891508797,0.0281909118,-0.0114551085\C,0,2.1305492445,-0.0054 983748,0.0229281991\C,0,-2.162528561,0.1036832431,-0.0245997285\N,0,3. 516732596,-0.0212175502,-0.0123272524\O,0,-2.8166970416,1.1304715558,- 0.0051646187\O,0,-2.7628974505,-1.1196844577,-0.061538002\\Version=IA6 4L-G03RevC.02\State=1-A\HF=-473.0639761\RMSD=9.188e-09\Dipole=1.328927 ,-0.5060017,0.4320511\PG=C01 [X(C7H7N1O2)]\\@ ...THOSE SCIENCES ARE VAIN AND FULL OF ERRORS WHICH ARE NOT BORN FROM EXPERIMENT, THE MOTHER OF CERTAINTY... -- LEONARDO DA VINCI, 1452-1519 Job cpu time: 0 days 0 hours 0 minutes 59.3 seconds. File lengths (MBytes): RWF= 22 Int= 0 D2E= 0 Chk= 28 Scr= 1 Normal termination of Gaussian 03 at Tue May 16 13:44:37 2006.