Entering Gaussian System, Link 0=g03 Input=c00010.gjf Output=c00010.log Initial command: l1.exe .\gxx.inp c00010.log /scrdir=.\ Entering Link 1 = l1.exe PID= 3332. Copyright (c) 1988,1990,1992,1993,1995,1998,2003, 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 DFARS: RESTRICTED RIGHTS LEGEND Use, duplication or disclosure by the US Government is subject to restrictions as set forth in subparagraph (c)(1)(ii) of the Rights in Technical Data and Computer Software clause at DFARS 252.227-7013. Gaussian, Inc. Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA 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 subparagraph (c) of the Commercial Computer Software - Restricted Rights clause at FAR 52.227-19. Gaussian, Inc. Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA --------------------------------------------------------------- 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 B.04, 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., Pittsburgh PA, 2003. ********************************************* Gaussian 03: x86-Win32-G03RevB.04 2-Jun-2003 18-Dec-2010 ********************************************* %nproc=1 Will use up to 1 processors via shared memory. ------------------------------------------ # b3lyp/6-31g* pop=full gfprint freq=raman ------------------------------------------ 1/10=4,30=1,38=1121/1,3,6; 2/17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,24=100,25=1,30=1,74=-5/1,2,3; 4/69=2/1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,28=1/1; 7/10=1,25=1/1,2,3,16; 1/38=1120/6(3); 7/8=1,25=1,44=-1/16; 1/10=4,30=1,38=1120/3; 99//99; 3/5=1,6=6,7=1,11=2,14=-3,16=1,25=1,30=1,74=-5/1,2,3; 4/5=5,16=3,69=2/1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=101,13=10/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/7=1,10=1/16; 1/38=1120/6(-8); 7/8=1,25=1,44=-1/16; 1/10=4,30=1,38=1120/3; 99//99; --------------- o-Chloroaniline --------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.05645 -0.52592 0.00018 C 1.44725 -0.52803 -0.00043 C -0.68884 0.67113 0.00017 H 1.97099 -1.47858 -0.00041 C 2.1487 0.67703 -0.00111 C 0.04382 1.87594 -0.00055 H 3.23405 0.67386 -0.00159 C 1.43382 1.87735 -0.00116 H -0.50433 2.81555 -0.00055 H 1.96182 2.82705 -0.00169 Cl -0.80841 -2.06899 0.00095 N -2.05992 0.67196 0.0012 H -2.57612 -0.19192 -0.00109 H -2.57122 1.53816 -0.00188 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad NDeriv= 3 NFrqRd= 0 LFDDif= 0 Differentiate once with respect to electric field. Nuclear step= 0.001000 Angstroms, electric field step= 0.001890 atomic units. Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.056452 -0.525917 0.000183 2 6 0 1.447253 -0.528026 -0.000434 3 6 0 -0.688837 0.671130 0.000169 4 1 0 1.970991 -1.478584 -0.000413 5 6 0 2.148698 0.677027 -0.001109 6 6 0 0.043818 1.875936 -0.000552 7 1 0 3.234046 0.673863 -0.001591 8 6 0 1.433815 1.877349 -0.001160 9 1 0 -0.504330 2.815550 -0.000551 10 1 0 1.961820 2.827045 -0.001690 11 17 0 -0.808409 -2.068988 0.000955 12 7 0 -2.059920 0.671956 0.001199 13 1 0 -2.576118 -0.191919 -0.001092 14 1 0 -2.571223 1.538158 -0.001876 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390802 0.000000 3 C 1.410098 2.449664 0.000000 4 H 2.138466 1.085294 3.419935 0.000000 5 C 2.413414 1.394338 2.837541 2.162923 0.000000 6 C 2.401886 2.783642 1.410085 3.868695 2.422376 7 H 3.396554 2.153409 3.922884 2.495663 1.085353 8 C 2.769985 2.405413 2.441437 3.398653 1.397080 9 H 3.388196 3.871457 2.152342 4.956491 3.407615 10 H 3.856525 3.394302 3.416717 4.305639 2.158125 11 Cl 1.768913 2.731771 2.742726 2.841416 4.035478 12 N 2.431858 3.706780 1.371084 4.568705 4.208621 13 H 2.653673 4.037385 2.075255 4.725644 4.804055 14 H 3.341420 4.518547 2.072467 5.452746 4.797833 6 7 8 9 10 6 C 0.000000 7 H 3.409184 0.000000 8 C 1.389998 2.165459 0.000000 9 H 1.087815 4.308397 2.153283 0.000000 10 H 2.140874 2.500951 1.086606 2.466178 0.000000 11 Cl 4.035928 4.885149 4.538848 4.893993 5.625417 12 N 2.423898 5.293967 3.695830 2.648557 4.562763 13 H 3.337677 5.874315 4.512364 3.652009 5.450415 14 H 2.636766 5.869255 4.019375 2.429769 4.712718 11 12 13 14 11 Cl 0.000000 12 N 3.013147 0.000000 13 H 2.578407 1.006353 0.000000 14 H 4.014850 1.005856 1.730084 0.000000 Stoichiometry C6H6ClN Framework group C1[X(C6H6ClN)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.383772 -0.363997 -0.000183 2 6 0 -0.458487 -1.470762 0.000434 3 6 0 -0.115466 0.954766 -0.000169 4 1 0 -0.020736 -2.463856 0.000413 5 6 0 -1.841966 -1.297085 0.001109 6 6 0 -1.517686 1.103487 0.000552 7 1 0 -2.498039 -2.161700 0.001591 8 6 0 -2.362258 -0.000502 0.001160 9 1 0 -1.931927 2.109342 0.000551 10 1 0 -3.437523 0.156085 0.001690 11 17 0 2.135088 -0.612892 -0.000955 12 7 0 0.715849 2.045080 -0.001199 13 1 0 1.715734 1.931184 0.001092 14 1 0 0.337603 2.977103 0.001876 --------------------------------------------------------------------- Rotational constants (GHZ): 2.9263689 1.5261344 1.0030386 Standard basis: 6-31G(d) (6D, 7F) AO basis set: Atom C1 Shell 1 S 6 bf 1 - 1 0.725224859135 -0.687855199183 -0.000345939518 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 0.725224859135 -0.687855199183 -0.000345939518 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 0.725224859135 -0.687855199183 -0.000345939518 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 0.725224859135 -0.687855199183 -0.000345939518 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 -0.866415391363 -2.779338090328 0.000819329319 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 -0.866415391363 -2.779338090328 0.000819329319 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 -0.866415391363 -2.779338090328 0.000819329319 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 -0.866415391363 -2.779338090328 0.000819329319 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 -0.218199015868 1.804247094699 -0.000320243022 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 10 SP 3 bf 32 - 35 -0.218199015868 1.804247094699 -0.000320243022 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 11 SP 1 bf 36 - 39 -0.218199015868 1.804247094699 -0.000320243022 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 -0.218199015868 1.804247094699 -0.000320243022 0.8000000000D+00 0.1000000000D+01 Atom H4 Shell 13 S 3 bf 46 - 46 -0.039184468253 -4.656013706976 0.000779735739 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H4 Shell 14 S 1 bf 47 - 47 -0.039184468253 -4.656013706976 0.000779735739 0.1612777588D+00 0.1000000000D+01 Atom C5 Shell 15 S 6 bf 48 - 48 -3.480811379793 -2.451135378581 0.002094952247 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C5 Shell 16 SP 3 bf 49 - 52 -3.480811379793 -2.451135378581 0.002094952247 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C5 Shell 17 SP 1 bf 53 - 56 -3.480811379793 -2.451135378581 0.002094952247 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 18 D 1 bf 57 - 62 -3.480811379793 -2.451135378581 0.002094952247 0.8000000000D+00 0.1000000000D+01 Atom C6 Shell 19 S 6 bf 63 - 63 -2.868011200822 2.085288368714 0.001043523725 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C6 Shell 20 SP 3 bf 64 - 67 -2.868011200822 2.085288368714 0.001043523725 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C6 Shell 21 SP 1 bf 68 - 71 -2.868011200822 2.085288368714 0.001043523725 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C6 Shell 22 D 1 bf 72 - 77 -2.868011200822 2.085288368714 0.001043523725 0.8000000000D+00 0.1000000000D+01 Atom H7 Shell 23 S 3 bf 78 - 78 -4.720610340748 -4.085020097771 0.003006367275 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 24 S 1 bf 79 - 79 -4.720610340748 -4.085020097771 0.003006367275 0.1612777588D+00 0.1000000000D+01 Atom C8 Shell 25 S 6 bf 80 - 80 -4.464020957550 -0.000948570183 0.002192109550 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C8 Shell 26 SP 3 bf 81 - 84 -4.464020957550 -0.000948570183 0.002192109550 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C8 Shell 27 SP 1 bf 85 - 88 -4.464020957550 -0.000948570183 0.002192109550 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C8 Shell 28 D 1 bf 89 - 94 -4.464020957550 -0.000948570183 0.002192109550 0.8000000000D+00 0.1000000000D+01 Atom H9 Shell 29 S 3 bf 95 - 95 -3.650813498081 3.986079482010 0.001041532786 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 30 S 1 bf 96 - 96 -3.650813498081 3.986079482010 0.001041532786 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 31 S 3 bf 97 - 97 -6.495976347384 0.294958520646 0.003193707222 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 32 S 1 bf 98 - 98 -6.495976347384 0.294958520646 0.003193707222 0.1612777588D+00 0.1000000000D+01 Atom Cl11 Shell 33 S 6 bf 99 - 99 4.034730861655 -1.158197844488 -0.001804383453 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 Atom Cl11 Shell 34 SP 6 bf 100 - 103 4.034730861655 -1.158197844488 -0.001804383453 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 Atom Cl11 Shell 35 SP 3 bf 104 - 107 4.034730861655 -1.158197844488 -0.001804383453 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 Atom Cl11 Shell 36 SP 1 bf 108 - 111 4.034730861655 -1.158197844488 -0.001804383453 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 Atom Cl11 Shell 37 D 1 bf 112 - 117 4.034730861655 -1.158197844488 -0.001804383453 0.7500000000D+00 0.1000000000D+01 Atom N12 Shell 38 S 6 bf 118 - 118 1.352759275689 3.864641704894 -0.002265469789 0.4173511460D+04 0.1834772160D-02 0.6274579110D+03 0.1399462700D-01 0.1429020930D+03 0.6858655181D-01 0.4023432930D+02 0.2322408730D+00 0.1282021290D+02 0.4690699481D+00 0.4390437010D+01 0.3604551991D+00 Atom N12 Shell 39 SP 3 bf 119 - 122 1.352759275689 3.864641704894 -0.002265469789 0.1162636186D+02 -0.1149611817D+00 0.6757974388D-01 0.2716279807D+01 -0.1691174786D+00 0.3239072959D+00 0.7722183966D+00 0.1145851947D+01 0.7408951398D+00 Atom N12 Shell 40 SP 1 bf 123 - 126 1.352759275689 3.864641704894 -0.002265469789 0.2120314975D+00 0.1000000000D+01 0.1000000000D+01 Atom N12 Shell 41 D 1 bf 127 - 132 1.352759275689 3.864641704894 -0.002265469789 0.8000000000D+00 0.1000000000D+01 Atom H13 Shell 42 S 3 bf 133 - 133 3.242266714226 3.649409271466 0.002063247292 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 43 S 1 bf 134 - 134 3.242266714226 3.649409271466 0.002063247292 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 44 S 3 bf 135 - 135 0.637976879858 5.625908601837 0.003545823086 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 45 S 1 bf 136 - 136 0.637976879858 5.625908601837 0.003545823086 0.1612777588D+00 0.1000000000D+01 There are 136 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 136 basis functions, 272 primitive gaussians, 136 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 404.0576565597 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 136 RedAO= T NBF= 136 NBsUse= 136 1.00D-06 NBFU= 136 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 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) 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) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -747.197764465 A.U. after 14 cycles Convg = 0.9678D-08 -V/T = 2.0057 S**2 = 0.0000 Range of M.O.s used for correlation: 1 136 NBasis= 136 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 136 NOA= 33 NOB= 33 NVA= 103 NVB= 103 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Integrals replicated using symmetry in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 45 IRICut= 45 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. There are 45 degrees of freedom in the 1st order CPHF. 42 vectors were produced by pass 0. AX will form 42 AO Fock derivatives at one time. 42 vectors were produced by pass 1. 42 vectors were produced by pass 2. 42 vectors were produced by pass 3. 42 vectors were produced by pass 4. 35 vectors were produced by pass 5. 6 vectors were produced by pass 6. 1 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 2.55D-15 Conv= 1.00D-12. Inverted reduced A of dimension 252 with in-core refinement. Isotropic polarizability for W= 0.000000 74.94 Bohr**3. 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -101.54586 -14.34846 -10.24209 -10.23831 -10.19445 Alpha occ. eigenvalues -- -10.19008 -10.18785 -10.18154 -9.46193 -7.22566 Alpha occ. eigenvalues -- -7.21627 -7.21615 -0.93199 -0.86373 -0.82510 Alpha occ. eigenvalues -- -0.73725 -0.72043 -0.61749 -0.59873 -0.52967 Alpha occ. eigenvalues -- -0.52570 -0.48084 -0.44081 -0.43740 -0.42221 Alpha occ. eigenvalues -- -0.40082 -0.36937 -0.35126 -0.33148 -0.31252 Alpha occ. eigenvalues -- -0.31235 -0.24202 -0.20002 Alpha virt. eigenvalues -- -0.00102 0.01806 0.03387 0.08088 0.11282 Alpha virt. eigenvalues -- 0.13227 0.16128 0.16501 0.17914 0.18833 Alpha virt. eigenvalues -- 0.26245 0.29140 0.30261 0.30986 0.34601 Alpha virt. eigenvalues -- 0.40396 0.41942 0.44847 0.45552 0.47845 Alpha virt. eigenvalues -- 0.52926 0.53751 0.56525 0.58263 0.59296 Alpha virt. eigenvalues -- 0.59599 0.61143 0.61231 0.61404 0.61959 Alpha virt. eigenvalues -- 0.65934 0.66728 0.67331 0.74595 0.75515 Alpha virt. eigenvalues -- 0.76005 0.82901 0.83335 0.84764 0.85273 Alpha virt. eigenvalues -- 0.87618 0.87718 0.91810 0.92225 0.95451 Alpha virt. eigenvalues -- 0.95529 0.97737 0.98359 1.01748 1.07447 Alpha virt. eigenvalues -- 1.10746 1.11579 1.14648 1.21362 1.24335 Alpha virt. eigenvalues -- 1.32702 1.33889 1.36841 1.43482 1.43963 Alpha virt. eigenvalues -- 1.47749 1.49980 1.53778 1.55296 1.62364 Alpha virt. eigenvalues -- 1.65973 1.76298 1.77894 1.85377 1.86864 Alpha virt. eigenvalues -- 1.94109 1.94672 1.97855 2.03086 2.06249 Alpha virt. eigenvalues -- 2.11410 2.13927 2.17767 2.24259 2.24706 Alpha virt. eigenvalues -- 2.29126 2.30813 2.36704 2.46340 2.49683 Alpha virt. eigenvalues -- 2.57903 2.60867 2.64729 2.72331 2.73425 Alpha virt. eigenvalues -- 2.74416 2.83972 2.89162 3.12483 3.37935 Alpha virt. eigenvalues -- 3.84928 4.06614 4.10241 4.12850 4.26746 Alpha virt. eigenvalues -- 4.35122 4.36928 4.68840 Molecular Orbital Coefficients 1 2 3 4 5 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -101.54586 -14.34846 -10.24209 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0.00000 0.00000 128 4YY 0.00006 0.00000 0.00000 0.00000 0.00000 129 4ZZ 0.00001 0.00000 0.00000 0.00000 0.00000 130 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 131 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 132 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 133 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 134 2S -0.00007 0.00000 0.00000 0.00000 0.00001 135 14 H 1S 0.00059 0.00000 0.00000 0.00000 0.00000 136 2S 0.00488 0.00000 -0.00001 0.00000 0.00000 101 102 103 104 105 101 2PX 2.07595 102 2PY 0.00000 2.12607 103 2PZ 0.00000 0.00000 2.12689 104 3S 0.00000 0.00000 0.00000 1.22146 105 3PX -0.07362 0.00000 0.00000 0.00000 0.73058 106 3PY 0.00000 -0.11639 0.00000 0.00000 0.00000 107 3PZ 0.00000 0.00000 -0.11715 0.00000 0.00000 108 4S 0.00000 0.00000 0.00000 0.42615 0.00000 109 4PX -0.00720 0.00000 0.00000 0.00000 0.14562 110 4PY 0.00000 -0.01682 0.00000 0.00000 0.00000 111 4PZ 0.00000 0.00000 -0.01729 0.00000 0.00000 112 5XX 0.00000 0.00000 0.00000 -0.00113 0.00000 113 5YY 0.00000 0.00000 0.00000 -0.01318 0.00000 114 5ZZ 0.00000 0.00000 0.00000 -0.01565 0.00000 115 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 116 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 117 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 118 12 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 119 2S 0.00000 0.00000 0.00000 0.00000 0.00000 120 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 121 2PY 0.00000 0.00000 0.00000 -0.00001 -0.00001 122 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 123 3S 0.00000 0.00001 0.00000 0.00004 -0.00006 124 3PX 0.00000 0.00002 0.00000 -0.00028 0.00018 125 3PY 0.00000 -0.00001 0.00000 0.00003 -0.00046 126 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 127 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 128 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 129 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 130 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 131 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 132 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 133 13 H 1S 0.00000 0.00000 0.00000 -0.00002 0.00001 134 2S 0.00000 -0.00008 0.00000 0.00018 -0.00007 135 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 136 2S 0.00000 0.00000 0.00000 0.00000 -0.00001 106 107 108 109 110 106 3PY 1.06613 107 3PZ 0.00000 1.06761 108 4S 0.00000 0.00000 0.26702 109 4PX 0.00000 0.00000 0.00000 0.08319 110 4PY 0.35094 0.00000 0.00000 0.00000 0.30004 111 4PZ 0.00000 0.36301 0.00000 0.00000 0.00000 112 5XX 0.00000 0.00000 -0.01020 0.00000 0.00000 113 5YY 0.00000 0.00000 -0.00058 0.00000 0.00000 114 5ZZ 0.00000 0.00000 -0.00153 0.00000 0.00000 115 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 116 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 117 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 118 12 N 1S 0.00000 0.00000 0.00000 0.00000 0.00003 119 2S -0.00002 0.00000 0.00000 -0.00007 -0.00063 120 2PX -0.00003 0.00000 0.00010 0.00012 -0.00058 121 2PY -0.00003 0.00000 -0.00002 -0.00018 -0.00039 122 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 123 3S -0.00116 0.00000 0.00002 -0.00040 -0.00386 124 3PX -0.00169 0.00000 0.00014 0.00022 -0.00458 125 3PY 0.00085 0.00000 0.00005 -0.00119 0.00251 126 3PZ 0.00000 0.00026 0.00000 0.00000 0.00000 127 4XX 0.00000 0.00000 0.00002 0.00005 -0.00002 128 4YY 0.00000 0.00000 -0.00003 -0.00008 -0.00002 129 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.00001 130 4XY 0.00001 0.00000 0.00000 0.00000 0.00006 131 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 132 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 133 13 H 1S -0.00005 0.00000 0.00040 0.00022 -0.00001 134 2S 0.00490 0.00000 0.00180 0.00012 0.01181 135 14 H 1S 0.00000 0.00000 0.00000 -0.00001 0.00002 136 2S 0.00006 0.00000 -0.00005 -0.00013 0.00039 111 112 113 114 115 111 4PZ 0.32168 112 5XX 0.00000 0.00792 113 5YY 0.00000 -0.00050 0.00157 114 5ZZ 0.00000 -0.00049 0.00048 0.00161 115 5XY 0.00000 0.00000 0.00000 0.00000 0.00157 116 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 117 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 118 12 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 119 2S 0.00000 0.00000 0.00000 0.00000 0.00000 120 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 121 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 122 2PZ 0.00025 0.00000 0.00000 0.00000 0.00000 123 3S 0.00000 0.00000 0.00000 0.00000 -0.00004 124 3PX 0.00000 -0.00001 0.00004 0.00000 0.00001 125 3PY 0.00000 -0.00003 0.00004 -0.00001 -0.00002 126 3PZ 0.00276 0.00000 0.00000 0.00000 0.00000 127 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 128 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 129 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 130 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 131 4XZ 0.00001 0.00000 0.00000 0.00000 0.00000 132 4YZ -0.00001 0.00000 0.00000 0.00000 0.00000 133 13 H 1S 0.00000 0.00000 0.00001 0.00000 0.00000 134 2S 0.00000 -0.00004 0.00009 -0.00001 0.00000 135 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 136 2S 0.00000 0.00000 0.00000 0.00000 0.00000 116 117 118 119 120 116 5XZ 0.00271 117 5YZ 0.00000 0.00008 118 12 N 1S 0.00000 0.00000 2.05607 119 2S 0.00000 0.00000 -0.02401 0.37015 120 2PX 0.00000 0.00000 0.00000 0.00000 0.48566 121 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 122 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 123 3S 0.00000 0.00000 -0.03407 0.33176 0.00000 124 3PX 0.00000 0.00000 0.00000 0.00000 0.13355 125 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 126 3PZ -0.00003 0.00001 0.00000 0.00000 0.00000 127 4XX 0.00000 0.00000 -0.00106 0.00546 0.00000 128 4YY 0.00000 0.00000 -0.00101 0.00413 0.00000 129 4ZZ 0.00000 0.00000 -0.00041 -0.01155 0.00000 130 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 131 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 132 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 133 13 H 1S 0.00000 0.00000 -0.00197 0.03117 0.09233 134 2S 0.00000 0.00000 -0.00023 0.00149 0.02605 135 14 H 1S 0.00000 0.00000 -0.00195 0.03088 0.01387 136 2S 0.00000 0.00000 -0.00031 0.00251 0.00458 121 122 123 124 125 121 2PY 0.47147 122 2PZ 0.00000 0.69811 123 3S 0.00000 0.00000 0.53340 124 3PX 0.00000 0.00000 0.00000 0.14077 125 3PY 0.12811 0.00000 0.00000 0.00000 0.13378 126 3PZ 0.00000 0.30229 0.00000 0.00000 0.00000 127 4XX 0.00000 0.00000 0.00562 0.00000 0.00000 128 4YY 0.00000 0.00000 0.00438 0.00000 0.00000 129 4ZZ 0.00000 0.00000 -0.01375 0.00000 0.00000 130 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 131 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 132 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 133 13 H 1S 0.00130 0.00000 0.04713 0.07869 0.00068 134 2S 0.00041 0.00000 -0.00666 0.03495 0.00031 135 14 H 1S 0.08019 0.00000 0.04574 0.01126 0.06592 136 2S 0.02522 0.00000 -0.00651 0.00557 0.03424 126 127 128 129 130 126 3PZ 0.49164 127 4XX 0.00000 0.00159 128 4YY 0.00000 -0.00019 0.00137 129 4ZZ 0.00000 -0.00009 -0.00007 0.00101 130 4XY 0.00000 0.00000 0.00000 0.00000 0.00066 131 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 132 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 133 13 H 1S 0.00000 0.00786 -0.00097 -0.00077 0.00016 134 2S 0.00000 0.00332 -0.00194 -0.00004 0.00000 135 14 H 1S 0.00000 -0.00078 0.00600 -0.00077 0.00195 136 2S 0.00000 -0.00175 0.00316 -0.00008 0.00019 131 132 133 134 135 131 4XZ 0.00017 132 4YZ 0.00000 0.00025 133 13 H 1S 0.00000 0.00000 0.20099 134 2S 0.00000 0.00000 0.05596 0.05065 135 14 H 1S 0.00000 0.00000 -0.00104 -0.00670 0.20431 136 2S 0.00000 0.00000 -0.00733 -0.01103 0.06278 136 136 2S 0.05633 Gross orbital populations: 1 1 1 C 1S 1.99185 2 2S 0.70955 3 2PX 0.58030 4 2PY 0.77512 5 2PZ 0.67454 6 3S 0.47888 7 3PX 0.19503 8 3PY 0.23859 9 3PZ 0.46791 10 4XX 0.01114 11 4YY 0.00551 12 4ZZ -0.02457 13 4XY 0.01380 14 4XZ 0.00648 15 4YZ 0.00632 16 2 C 1S 1.99189 17 2S 0.71243 18 2PX 0.76305 19 2PY 0.74689 20 2PZ 0.56990 21 3S 0.51969 22 3PX 0.16486 23 3PY 0.24268 24 3PZ 0.41730 25 4XX 0.00117 26 4YY 0.01049 27 4ZZ -0.02490 28 4XY 0.01365 29 4XZ 0.00687 30 4YZ 0.00315 31 3 C 1S 1.99192 32 2S 0.72109 33 2PX 0.76041 34 2PY 0.72336 35 2PZ 0.57957 36 3S 0.36719 37 3PX 0.04644 38 3PY 0.04438 39 3PZ 0.35330 40 4XX 0.00296 41 4YY 0.00483 42 4ZZ -0.02655 43 4XY 0.01816 44 4XZ 0.01035 45 4YZ 0.01342 46 4 H 1S 0.53047 47 2S 0.32124 48 5 C 1S 1.99184 49 2S 0.70474 50 2PX 0.74449 51 2PY 0.75014 52 2PZ 0.59539 53 3S 0.50707 54 3PX 0.18727 55 3PY 0.19681 56 3PZ 0.45087 57 4XX 0.00402 58 4YY 0.00826 59 4ZZ -0.02447 60 4XY 0.01377 61 4XZ 0.00456 62 4YZ 0.00344 63 6 C 1S 1.99182 64 2S 0.70267 65 2PX 0.73371 66 2PY 0.74856 67 2PZ 0.61398 68 3S 0.49703 69 3PX 0.19596 70 3PY 0.21724 71 3PZ 0.46784 72 4XX 0.00313 73 4YY 0.01274 74 4ZZ -0.02460 75 4XY 0.01032 76 4XZ 0.00518 77 4YZ 0.00255 78 7 H 1S 0.53253 79 2S 0.33914 80 8 C 1S 1.99189 81 2S 0.71143 82 2PX 0.75141 83 2PY 0.76244 84 2PZ 0.56007 85 3S 0.51826 86 3PX 0.23596 87 3PY 0.16937 88 3PZ 0.42140 89 4XX 0.01415 90 4YY 0.00049 91 4ZZ -0.02474 92 4XY 0.01095 93 4XZ 0.00206 94 4YZ 0.00752 95 9 H 1S 0.53294 96 2S 0.34707 97 10 H 1S 0.53368 98 2S 0.33641 99 11 Cl 1S 1.99865 100 2S 1.98797 101 2PX 1.98829 102 2PY 1.99207 103 2PZ 1.99247 104 3S 1.46197 105 3PX 0.98506 106 3PY 1.31445 107 3PZ 1.31239 108 4S 0.52144 109 4PX 0.24218 110 4PY 0.62212 111 4PZ 0.64076 112 5XX 0.01432 113 5YY -0.01896 114 5ZZ -0.02254 115 5XY 0.00459 116 5XZ 0.00729 117 5YZ 0.00019 118 12 N 1S 1.99144 119 2S 0.75095 120 2PX 0.79846 121 2PY 0.78274 122 2PZ 1.01577 123 3S 0.87164 124 3PX 0.41790 125 3PY 0.40370 126 3PZ 0.78335 127 4XX 0.02104 128 4YY 0.01759 129 4ZZ -0.02678 130 4XY 0.00649 131 4XZ 0.00150 132 4YZ 0.00231 133 13 H 1S 0.49949 134 2S 0.14974 135 14 H 1S 0.50549 136 2S 0.15961 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.129155 0.534066 0.491400 -0.039889 -0.039991 -0.052968 2 C 0.534066 4.894049 -0.020151 0.356676 0.542865 -0.044424 3 C 0.491400 -0.020151 4.481232 0.003377 -0.033873 0.528958 4 H -0.039889 0.356676 0.003377 0.569302 -0.036571 0.000867 5 C -0.039991 0.542865 -0.033873 -0.036571 4.871643 -0.040551 6 C -0.052968 -0.044424 0.528958 0.000867 -0.040551 4.992554 7 H 0.004805 -0.042446 0.000745 -0.005679 0.361324 0.004609 8 C -0.042308 -0.024110 -0.008285 0.004405 0.546040 0.547213 9 H 0.006344 0.000430 -0.045193 0.000014 0.004738 0.349459 10 H 0.000902 0.004771 0.003866 -0.000183 -0.041842 -0.039664 11 Cl 0.220627 -0.067910 -0.072338 -0.000498 0.004023 0.004255 12 N -0.076653 0.005264 0.314791 -0.000115 0.000423 -0.069854 13 H -0.011208 0.000098 -0.014522 -0.000004 -0.000017 0.005103 14 H 0.006163 -0.000066 -0.019189 0.000003 -0.000005 -0.007425 7 8 9 10 11 12 1 C 0.004805 -0.042308 0.006344 0.000902 0.220627 -0.076653 2 C -0.042446 -0.024110 0.000430 0.004771 -0.067910 0.005264 3 C 0.000745 -0.008285 -0.045193 0.003866 -0.072338 0.314791 4 H -0.005679 0.004405 0.000014 -0.000183 -0.000498 -0.000115 5 C 0.361324 0.546040 0.004738 -0.041842 0.004023 0.000423 6 C 0.004609 0.547213 0.349459 -0.039664 0.004255 -0.069854 7 H 0.595523 -0.041555 -0.000191 -0.005308 -0.000164 0.000004 8 C -0.041555 4.828798 -0.039739 0.356533 0.000443 0.005414 9 H -0.000191 -0.039739 0.613875 -0.006154 -0.000173 -0.009509 10 H -0.005308 0.356533 -0.006154 0.597281 0.000012 -0.000118 11 Cl -0.000164 0.000443 -0.000173 0.000012 16.945063 -0.008184 12 N 0.000004 0.005414 -0.009509 -0.000118 -0.008184 7.044249 13 H 0.000000 -0.000130 -0.000070 0.000002 0.019264 0.313263 14 H 0.000000 -0.000061 0.006182 -0.000010 0.000284 0.319138 13 14 1 C -0.011208 0.006163 2 C 0.000098 -0.000066 3 C -0.014522 -0.019189 4 H -0.000004 0.000003 5 C -0.000017 -0.000005 6 C 0.005103 -0.007425 7 H 0.000000 0.000000 8 C -0.000130 -0.000061 9 H -0.000070 0.006182 10 H 0.000002 -0.000010 11 Cl 0.019264 0.000284 12 N 0.313263 0.319138 13 H 0.363551 -0.026100 14 H -0.026100 0.386189 Mulliken atomic charges: 1 1 C -0.130447 2 C -0.139113 3 C 0.389181 4 H 0.148296 5 C -0.138208 6 C -0.178132 7 H 0.128332 8 C -0.132657 9 H 0.119985 10 H 0.129910 11 Cl -0.044703 12 N -0.838111 13 H 0.350769 14 H 0.334897 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.130447 2 C 0.009183 3 C 0.389181 4 H 0.000000 5 C -0.009876 6 C -0.058147 7 H 0.000000 8 C -0.002746 9 H 0.000000 10 H 0.000000 11 Cl -0.044703 12 N -0.152445 13 H 0.000000 14 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.227271 2 C 0.029805 3 C 0.482726 4 H 0.046611 5 C -0.177895 6 C -0.125332 7 H 0.016694 8 C 0.096751 9 H 0.007121 10 H 0.017362 11 Cl -0.340314 12 N -0.753230 13 H 0.246876 14 H 0.225554 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.227271 2 C 0.076417 3 C 0.482726 4 H 0.000000 5 C -0.161200 6 C -0.118211 7 H 0.000000 8 C 0.114113 9 H 0.000000 10 H 0.000000 11 Cl -0.340314 12 N -0.280801 13 H 0.000000 14 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1097.5445 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.7290 Y= 1.9260 Z= 0.0097 Tot= 2.0594 Quadrupole moment (field-independent basis, Debye-Ang): XX= -50.4605 YY= -43.1671 ZZ= -57.2569 XY= 2.4551 XZ= 0.0071 YZ= 0.0231 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1657 YY= 7.1277 ZZ= -6.9620 XY= 2.4551 XZ= 0.0071 YZ= 0.0231 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 3.8953 YYY= 21.7952 ZZZ= -0.0020 XYY= 3.5255 XXY= 6.6766 XXZ= 0.0182 XZZ= 6.4931 YZZ= 0.0707 YYZ= 0.0655 XYZ= 0.0225 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -811.4521 YYYY= -407.1107 ZZZZ= -59.2746 XXXY= 12.0031 XXXZ= 0.1727 YYYX= 11.5412 YYYZ= 0.1980 ZZZX= 0.2215 ZZZY= 0.0549 XXYY= -212.6066 XXZZ= -167.3534 YYZZ= -104.5523 XXYZ= 0.0307 YYXZ= 0.1066 ZZXY= -2.2183 N-N= 4.040576565597D+02 E-N=-2.567250503178D+03 KE= 7.429667184507D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A)--O -101.54586 136.90711 2 (A)--O -14.34846 21.95549 3 (A)--O -10.24209 15.88267 4 (A)--O -10.23831 15.88393 5 (A)--O -10.19445 15.88015 6 (A)--O -10.19008 15.87892 7 (A)--O -10.18785 15.88143 8 (A)--O -10.18154 15.88086 9 (A)--O -9.46193 21.54761 10 (A)--O -7.22566 20.52900 11 (A)--O -7.21627 20.54860 12 (A)--O -7.21615 20.55533 13 (A)--O -0.93199 1.82698 14 (A)--O -0.86373 2.25485 15 (A)--O -0.82510 1.96388 16 (A)--O -0.73725 1.71222 17 (A)--O -0.72043 1.92142 18 (A)--O -0.61749 1.45050 19 (A)--O -0.59873 1.65249 20 (A)--O -0.52967 1.31207 21 (A)--O -0.52570 1.42753 22 (A)--O -0.48084 1.53688 23 (A)--O -0.44081 1.49753 24 (A)--O -0.43740 1.45104 25 (A)--O -0.42221 1.56653 26 (A)--O -0.40082 1.14686 27 (A)--O -0.36937 1.52117 28 (A)--O -0.35126 1.56077 29 (A)--O -0.33148 1.91727 30 (A)--O -0.31252 2.31952 31 (A)--O -0.31235 1.23178 32 (A)--O -0.24202 1.38881 33 (A)--O -0.20002 1.49215 34 (A)--V -0.00102 1.41493 35 (A)--V 0.01806 1.53569 36 (A)--V 0.03387 2.17550 37 (A)--V 0.08088 1.18249 38 (A)--V 0.11282 1.12316 39 (A)--V 0.13227 1.11657 40 (A)--V 0.16128 1.10310 41 (A)--V 0.16501 1.75917 42 (A)--V 0.17914 1.23387 43 (A)--V 0.18833 1.18851 44 (A)--V 0.26245 1.98200 45 (A)--V 0.29140 1.56026 46 (A)--V 0.30261 1.51916 47 (A)--V 0.30986 1.86499 48 (A)--V 0.34601 1.79593 49 (A)--V 0.40396 2.21303 50 (A)--V 0.41942 2.63550 51 (A)--V 0.44847 2.62310 52 (A)--V 0.45552 2.21120 53 (A)--V 0.47845 1.69430 54 (A)--V 0.52926 2.03964 55 (A)--V 0.53751 1.73180 56 (A)--V 0.56525 2.56343 57 (A)--V 0.58263 2.58247 58 (A)--V 0.59296 2.40321 59 (A)--V 0.59599 2.12118 60 (A)--V 0.61143 2.11626 61 (A)--V 0.61231 1.99902 62 (A)--V 0.61404 2.21223 63 (A)--V 0.61959 2.28584 64 (A)--V 0.65934 2.25146 65 (A)--V 0.66728 2.26728 66 (A)--V 0.67331 2.42353 67 (A)--V 0.74595 2.38688 68 (A)--V 0.75515 2.55190 69 (A)--V 0.76005 2.46664 70 (A)--V 0.82901 2.66881 71 (A)--V 0.83335 2.81588 72 (A)--V 0.84764 2.67897 73 (A)--V 0.85273 2.61282 74 (A)--V 0.87618 2.62270 75 (A)--V 0.87718 3.15707 76 (A)--V 0.91810 2.67716 77 (A)--V 0.92225 2.70858 78 (A)--V 0.95451 2.47267 79 (A)--V 0.95529 2.68173 80 (A)--V 0.97737 2.82630 81 (A)--V 0.98359 2.63252 82 (A)--V 1.01748 2.47251 83 (A)--V 1.07447 2.41147 84 (A)--V 1.10746 2.24675 85 (A)--V 1.11579 2.68237 86 (A)--V 1.14648 2.55014 87 (A)--V 1.21362 2.58284 88 (A)--V 1.24335 2.39224 89 (A)--V 1.32702 2.55393 90 (A)--V 1.33889 2.52540 91 (A)--V 1.36841 2.76694 92 (A)--V 1.43482 2.72491 93 (A)--V 1.43963 2.60601 94 (A)--V 1.47749 2.65036 95 (A)--V 1.49980 2.68011 96 (A)--V 1.53778 2.71459 97 (A)--V 1.55296 2.77327 98 (A)--V 1.62364 2.79850 99 (A)--V 1.65973 2.83337 100 (A)--V 1.76298 3.01412 101 (A)--V 1.77894 3.18268 102 (A)--V 1.85377 3.30300 103 (A)--V 1.86864 3.24224 104 (A)--V 1.94109 3.56236 105 (A)--V 1.94672 3.13753 106 (A)--V 1.97855 3.47981 107 (A)--V 2.03086 3.63410 108 (A)--V 2.06249 3.65978 109 (A)--V 2.11410 3.49002 110 (A)--V 2.13927 3.34273 111 (A)--V 2.17767 3.55038 112 (A)--V 2.24259 3.44687 113 (A)--V 2.24706 3.64836 114 (A)--V 2.29126 3.55506 115 (A)--V 2.30813 3.56861 116 (A)--V 2.36704 3.93740 117 (A)--V 2.46340 3.74223 118 (A)--V 2.49683 4.00205 119 (A)--V 2.57903 4.08325 120 (A)--V 2.60867 4.29384 121 (A)--V 2.64729 3.93078 122 (A)--V 2.72331 4.39341 123 (A)--V 2.73425 4.54896 124 (A)--V 2.74416 4.54111 125 (A)--V 2.83972 4.63942 126 (A)--V 2.89162 4.61788 127 (A)--V 3.12483 4.99198 128 (A)--V 3.37935 5.34635 129 (A)--V 3.84928 10.18137 130 (A)--V 4.06614 10.57361 131 (A)--V 4.10241 10.30336 132 (A)--V 4.12850 10.23318 133 (A)--V 4.26746 12.48260 134 (A)--V 4.35122 10.82943 135 (A)--V 4.36928 11.14975 136 (A)--V 4.68840 10.51025 Total kinetic energy from orbitals= 7.429667184507D+02 Exact polarizability: 105.335 3.483 91.162 -0.038 -0.008 28.327 Approx polarizability: 168.227 8.235 152.264 -0.072 -0.028 42.658 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000057746 0.000192762 0.000001675 2 6 -0.000074126 -0.000361650 0.000001918 3 6 0.000204754 -0.000180140 -0.000033033 4 1 0.000050838 0.000061379 0.000000266 5 6 0.000008419 0.000137061 -0.000000385 6 6 -0.000306986 0.000265736 0.000000452 7 1 0.000011372 0.000052644 0.000000026 8 6 -0.000037128 -0.000239991 0.000002370 9 1 0.000101055 -0.000008777 -0.000001035 10 1 0.000039781 0.000014747 -0.000000464 11 17 0.000066740 -0.000067701 -0.000001835 12 7 -0.000136446 0.000099702 0.000091847 13 1 0.000015728 0.000067480 -0.000030321 14 1 -0.000001747 -0.000033251 -0.000031483 ------------------------------------------------------------------- Cartesian Forces: Max 0.000361650 RMS 0.000116511 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 0.000058( 1) 0.000193( 15) 0.000002( 29) 2 C -0.000074( 2) -0.000362( 16) 0.000002( 30) 3 C 0.000205( 3) -0.000180( 17) -0.000033( 31) 4 H 0.000051( 4) 0.000061( 18) 0.000000( 32) 5 C 0.000008( 5) 0.000137( 19) 0.000000( 33) 6 C -0.000307( 6) 0.000266( 20) 0.000000( 34) 7 H 0.000011( 7) 0.000053( 21) 0.000000( 35) 8 C -0.000037( 8) -0.000240( 22) 0.000002( 36) 9 H 0.000101( 9) -0.000009( 23) -0.000001( 37) 10 H 0.000040( 10) 0.000015( 24) 0.000000( 38) 11 Cl 0.000067( 11) -0.000068( 25) -0.000002( 39) 12 N -0.000136( 12) 0.000100( 26) 0.000092( 40) 13 H 0.000016( 13) 0.000067( 27) -0.000030( 41) 14 H -0.000002( 14) -0.000033( 28) -0.000031( 42) ------------------------------------------------------------------------ Internal Forces: Max 0.000361650 RMS 0.000116511 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 D2Numr ... symmetry will be used. Standard basis: 6-31G(d) (6D, 7F) The following finite field(s) will be applied: An electric field of 0.0019 0.0000 0.0000 Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 136 basis functions, 272 primitive gaussians, 136 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 404.0576565597 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 136 RedAO= T NBF= 136 NBsUse= 136 1.00D-06 NBFU= 136 The nuclear repulsion energy is now 404.0576565597 hartrees. Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB+HF-LYP) = -747.198494354 A.U. after 11 cycles Convg = 0.3090D-08 -V/T = 2.0057 S**2 = 0.0000 Range of M.O.s used for correlation: 1 136 NBasis= 136 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 136 NOA= 33 NOB= 33 NVA= 103 NVB= 103 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 3 vectors were produced by pass 11. 2 vectors were produced by pass 12. 2 vectors were produced by pass 13. 1 vectors were produced by pass 14. Inv2: IOpt= 1 Iter= 1 AM= 7.09D-16 Conv= 1.00D-12. Inverted reduced A of dimension 41 with in-core refinement. Isotropic polarizability for W= 0.000000 74.76 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -101.54887 -14.34864 -10.24073 -10.23768 -10.19281 Alpha occ. eigenvalues -- -10.18620 -10.18492 -10.17835 -9.46499 -7.22864 Alpha occ. eigenvalues -- -7.21939 -7.21924 -0.93190 -0.86480 -0.82392 Alpha occ. eigenvalues -- -0.73517 -0.71886 -0.61572 -0.59710 -0.52809 Alpha occ. eigenvalues -- -0.52531 -0.47904 -0.43917 -0.43544 -0.42077 Alpha occ. eigenvalues -- -0.40029 -0.36662 -0.34884 -0.33332 -0.31537 Alpha occ. eigenvalues -- -0.31050 -0.24040 -0.19885 Alpha virt. eigenvalues -- 0.00128 0.02033 0.03216 0.08028 0.11689 Alpha virt. eigenvalues -- 0.13220 0.16373 0.16732 0.18316 0.19409 Alpha virt. eigenvalues -- 0.26464 0.29157 0.30501 0.31110 0.34762 Alpha virt. eigenvalues -- 0.40302 0.41503 0.44448 0.45336 0.48058 Alpha virt. eigenvalues -- 0.53166 0.53952 0.56768 0.58428 0.59444 Alpha virt. eigenvalues -- 0.59822 0.61294 0.61444 0.61809 0.62256 Alpha virt. eigenvalues -- 0.66155 0.66976 0.67284 0.74799 0.75486 Alpha virt. eigenvalues -- 0.75921 0.82935 0.83681 0.84957 0.85716 Alpha virt. eigenvalues -- 0.87291 0.87740 0.92002 0.92435 0.95301 Alpha virt. eigenvalues -- 0.95713 0.97575 0.98596 1.01920 1.07576 Alpha virt. eigenvalues -- 1.11012 1.11625 1.14816 1.21506 1.24546 Alpha virt. eigenvalues -- 1.32826 1.33993 1.36856 1.43677 1.44218 Alpha virt. eigenvalues -- 1.48035 1.50258 1.53886 1.55396 1.62420 Alpha virt. eigenvalues -- 1.65974 1.76475 1.78099 1.85566 1.87114 Alpha virt. eigenvalues -- 1.94374 1.94790 1.98083 2.03283 2.06448 Alpha virt. eigenvalues -- 2.11614 2.14149 2.17991 2.24531 2.24745 Alpha virt. eigenvalues -- 2.29350 2.31045 2.36792 2.46449 2.49797 Alpha virt. eigenvalues -- 2.58146 2.61057 2.64967 2.72554 2.73653 Alpha virt. eigenvalues -- 2.74637 2.84209 2.89326 3.12637 3.38171 Alpha virt. eigenvalues -- 3.84883 4.06691 4.10552 4.13092 4.26706 Alpha virt. eigenvalues -- 4.35253 4.37061 4.69053 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.133430 0.533675 0.495507 -0.041567 -0.039874 -0.053005 2 C 0.533675 4.892043 -0.018620 0.356740 0.544200 -0.044600 3 C 0.495507 -0.018620 4.479283 0.003381 -0.034253 0.529246 4 H -0.041567 0.356740 0.003381 0.573559 -0.036046 0.000858 5 C -0.039874 0.544200 -0.034253 -0.036046 4.867464 -0.040745 6 C -0.053005 -0.044600 0.529246 0.000858 -0.040745 4.989892 7 H 0.004756 -0.042424 0.000754 -0.005646 0.362318 0.004539 8 C -0.042313 -0.024428 -0.008530 0.004445 0.545865 0.547391 9 H 0.006248 0.000451 -0.045871 0.000014 0.004683 0.350623 10 H 0.000916 0.004668 0.003768 -0.000181 -0.040416 -0.038507 11 Cl 0.214337 -0.067763 -0.071884 -0.000662 0.004059 0.004337 12 N -0.077178 0.005280 0.311707 -0.000116 0.000414 -0.069529 13 H -0.011623 0.000081 -0.014553 -0.000004 -0.000016 0.005172 14 H 0.006152 -0.000064 -0.018583 0.000003 -0.000005 -0.007330 7 8 9 10 11 12 1 C 0.004756 -0.042313 0.006248 0.000916 0.214337 -0.077178 2 C -0.042424 -0.024428 0.000451 0.004668 -0.067763 0.005280 3 C 0.000754 -0.008530 -0.045871 0.003768 -0.071884 0.311707 4 H -0.005646 0.004445 0.000014 -0.000181 -0.000662 -0.000116 5 C 0.362318 0.545865 0.004683 -0.040416 0.004059 0.000414 6 C 0.004539 0.547391 0.350623 -0.038507 0.004337 -0.069529 7 H 0.585039 -0.039986 -0.000187 -0.005109 -0.000165 0.000004 8 C -0.039986 4.824752 -0.038223 0.358086 0.000421 0.005398 9 H -0.000187 -0.038223 0.606227 -0.005951 -0.000175 -0.009442 10 H -0.005109 0.358086 -0.005951 0.581004 0.000012 -0.000116 11 Cl -0.000165 0.000421 -0.000175 0.000012 16.966940 -0.008626 12 N 0.000004 0.005398 -0.009442 -0.000116 -0.008626 7.049904 13 H 0.000000 -0.000133 -0.000066 0.000002 0.019432 0.313102 14 H 0.000000 -0.000063 0.006173 -0.000010 0.000262 0.319046 13 14 1 C -0.011623 0.006152 2 C 0.000081 -0.000064 3 C -0.014553 -0.018583 4 H -0.000004 0.000003 5 C -0.000016 -0.000005 6 C 0.005172 -0.007330 7 H 0.000000 0.000000 8 C -0.000133 -0.000063 9 H -0.000066 0.006173 10 H 0.000002 -0.000010 11 Cl 0.019432 0.000262 12 N 0.313102 0.319046 13 H 0.370249 -0.026623 14 H -0.026623 0.385593 Mulliken atomic charges: 1 1 C -0.129459 2 C -0.139237 3 C 0.388649 4 H 0.145222 5 C -0.137647 6 C -0.178340 7 H 0.136108 8 C -0.132684 9 H 0.125496 10 H 0.141833 11 Cl -0.060524 12 N -0.839846 13 H 0.344980 14 H 0.335450 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.129459 2 C 0.005985 3 C 0.388649 4 H 0.000000 5 C -0.001539 6 C -0.052845 7 H 0.000000 8 C 0.009149 9 H 0.000000 10 H 0.000000 11 Cl -0.060524 12 N -0.159416 13 H 0.000000 14 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.228268 2 C 0.026460 3 C 0.480930 4 H 0.044411 5 C -0.174295 6 C -0.125108 7 H 0.023141 8 C 0.099184 9 H 0.011324 10 H 0.027289 11 Cl -0.355004 12 N -0.753292 13 H 0.241117 14 H 0.225573 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.228268 2 C 0.070871 3 C 0.480930 4 H 0.000000 5 C -0.151154 6 C -0.113784 7 H 0.000000 8 C 0.126474 9 H 0.000000 10 H 0.000000 11 Cl -0.355004 12 N -0.286602 13 H 0.000000 14 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1097.2957 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.2342 Y= 1.9095 Z= 0.0099 Tot= 2.2737 Quadrupole moment (field-independent basis, Debye-Ang): XX= -50.1112 YY= -43.1784 ZZ= -57.2603 XY= 2.5271 XZ= 0.0069 YZ= 0.0231 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0721 YY= 7.0049 ZZ= -7.0770 XY= 2.5271 XZ= 0.0069 YZ= 0.0231 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.6052 YYY= 21.6132 ZZZ= -0.0016 XYY= 2.4850 XXY= 6.6406 XXZ= 0.0198 XZZ= 6.1837 YZZ= 0.0628 YYZ= 0.0660 XYZ= 0.0226 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -806.2395 YYYY= -407.1293 ZZZZ= -59.2866 XXXY= 13.1080 XXXZ= 0.1700 YYYX= 11.6919 YYYZ= 0.1982 ZZZX= 0.2212 ZZZY= 0.0548 XXYY= -211.7893 XXZZ= -167.1557 YYZZ= -104.5752 XXYZ= 0.0299 YYXZ= 0.1061 ZZXY= -2.1564 N-N= 4.040576565597D+02 E-N=-2.567293307508D+03 KE= 7.429686189088D+02 Exact polarizability: 105.003 3.382 90.934 -0.038 -0.008 28.332 Approx polarizability: 167.550 7.933 151.722 -0.071 -0.028 42.662 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002034177 0.001061504 -0.000000780 2 6 0.000180701 -0.000504263 -0.000001636 3 6 -0.000463228 -0.001644261 0.000034054 4 1 -0.000177697 -0.000100677 -0.000000352 5 6 0.000323437 -0.000123753 0.000000357 6 6 0.000215044 0.000330719 -0.000000362 7 1 -0.000013605 0.000164161 -0.000000193 8 6 -0.000028793 0.000165907 -0.000002221 9 1 -0.000097196 -0.000193097 0.000000926 10 1 0.000171272 -0.000079712 0.000000249 11 17 0.001497078 -0.000294981 0.000001404 12 7 0.001070436 0.001301223 -0.000096908 13 1 -0.000453525 -0.000008187 0.000032995 14 1 -0.000189746 -0.000074582 0.000032467 ------------------------------------------------------------------- Cartesian Forces: Max 0.002034177 RMS 0.000584568 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=1 IStep= 1. Standard basis: 6-31G(d) (6D, 7F) The following finite field(s) will be applied: An electric field of -0.0019 0.0000 0.0000 Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 136 basis functions, 272 primitive gaussians, 136 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 404.0576565597 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 136 RedAO= T NBF= 136 NBsUse= 136 1.00D-06 NBFU= 136 The nuclear repulsion energy is now 404.0576565597 hartrees. Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB+HF-LYP) = -747.197410741 A.U. after 11 cycles Convg = 0.3109D-08 -V/T = 2.0057 S**2 = 0.0000 Range of M.O.s used for correlation: 1 136 NBasis= 136 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 136 NOA= 33 NOB= 33 NVA= 103 NVB= 103 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 3 vectors were produced by pass 11. 2 vectors were produced by pass 12. 2 vectors were produced by pass 13. 1 vectors were produced by pass 14. Inv2: IOpt= 1 Iter= 1 AM= 5.91D-16 Conv= 1.00D-12. Inverted reduced A of dimension 41 with in-core refinement. Isotropic polarizability for W= 0.000000 75.14 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -101.54291 -14.34832 -10.24345 -10.23896 -10.19608 Alpha occ. eigenvalues -- -10.19399 -10.19077 -10.18475 -9.45892 -7.22273 Alpha occ. eigenvalues -- -7.21320 -7.21311 -0.93213 -0.86288 -0.82616 Alpha occ. eigenvalues -- -0.73935 -0.72199 -0.61929 -0.60043 -0.53133 Alpha occ. eigenvalues -- -0.52613 -0.48275 -0.44251 -0.43935 -0.42361 Alpha occ. eigenvalues -- -0.40148 -0.37212 -0.35357 -0.32968 -0.31424 Alpha occ. eigenvalues -- -0.30961 -0.24358 -0.20116 Alpha virt. eigenvalues -- -0.00332 0.01578 0.03542 0.08113 0.10831 Alpha virt. eigenvalues -- 0.13224 0.15893 0.16272 0.17458 0.18379 Alpha virt. eigenvalues -- 0.26019 0.29113 0.29996 0.30868 0.34444 Alpha virt. eigenvalues -- 0.40493 0.42395 0.45237 0.45762 0.47630 Alpha virt. eigenvalues -- 0.52679 0.53548 0.56277 0.58101 0.59147 Alpha virt. eigenvalues -- 0.59368 0.60830 0.60989 0.61159 0.61711 Alpha virt. eigenvalues -- 0.65717 0.66481 0.67377 0.74397 0.75546 Alpha virt. eigenvalues -- 0.76083 0.82741 0.83017 0.84491 0.84985 Alpha virt. eigenvalues -- 0.87694 0.87944 0.91451 0.92166 0.95358 Alpha virt. eigenvalues -- 0.95602 0.97857 0.98173 1.01578 1.07301 Alpha virt. eigenvalues -- 1.10461 1.11564 1.14490 1.21220 1.24122 Alpha virt. eigenvalues -- 1.32569 1.33783 1.36834 1.43288 1.43705 Alpha virt. eigenvalues -- 1.47461 1.49700 1.53670 1.55197 1.62309 Alpha virt. eigenvalues -- 1.65970 1.76119 1.77688 1.85181 1.86614 Alpha virt. eigenvalues -- 1.93847 1.94553 1.97628 2.02887 2.06050 Alpha virt. eigenvalues -- 2.11204 2.13704 2.17543 2.23986 2.24668 Alpha virt. eigenvalues -- 2.28901 2.30581 2.36614 2.46231 2.49566 Alpha virt. eigenvalues -- 2.57657 2.60677 2.64491 2.72107 2.73196 Alpha virt. eigenvalues -- 2.74193 2.83735 2.88999 3.12329 3.37699 Alpha virt. eigenvalues -- 3.84969 4.06529 4.09932 4.12607 4.26772 Alpha virt. eigenvalues -- 4.34985 4.36811 4.68627 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.125594 0.534304 0.487055 -0.038234 -0.040103 -0.052935 2 C 0.534304 4.896500 -0.021777 0.356593 0.541350 -0.044229 3 C 0.487055 -0.021777 4.483716 0.003374 -0.033470 0.528513 4 H -0.038234 0.356593 0.003374 0.565091 -0.037081 0.000876 5 C -0.040103 0.541350 -0.033470 -0.037081 4.876059 -0.040357 6 C -0.052935 -0.044229 0.528513 0.000876 -0.040357 4.995498 7 H 0.004856 -0.042450 0.000737 -0.005714 0.360211 0.004681 8 C -0.042318 -0.023796 -0.008050 0.004366 0.546199 0.546962 9 H 0.006443 0.000410 -0.044489 0.000014 0.004795 0.348220 10 H 0.000886 0.004879 0.003968 -0.000186 -0.043317 -0.040853 11 Cl 0.226654 -0.068074 -0.072800 -0.000338 0.003986 0.004175 12 N -0.076118 0.005248 0.317806 -0.000115 0.000433 -0.070171 13 H -0.010801 0.000115 -0.014485 -0.000004 -0.000019 0.005035 14 H 0.006178 -0.000068 -0.019798 0.000003 -0.000005 -0.007518 7 8 9 10 11 12 1 C 0.004856 -0.042318 0.006443 0.000886 0.226654 -0.076118 2 C -0.042450 -0.023796 0.000410 0.004879 -0.068074 0.005248 3 C 0.000737 -0.008050 -0.044489 0.003968 -0.072800 0.317806 4 H -0.005714 0.004366 0.000014 -0.000186 -0.000338 -0.000115 5 C 0.360211 0.546199 0.004795 -0.043317 0.003986 0.000433 6 C 0.004681 0.546962 0.348220 -0.040853 0.004175 -0.070171 7 H 0.606235 -0.043172 -0.000195 -0.005516 -0.000163 0.000004 8 C -0.043172 4.833178 -0.041288 0.354706 0.000464 0.005430 9 H -0.000195 -0.041288 0.621640 -0.006365 -0.000171 -0.009577 10 H -0.005516 0.354706 -0.006365 0.614112 0.000012 -0.000121 11 Cl -0.000163 0.000464 -0.000171 0.000012 16.923422 -0.007749 12 N 0.000004 0.005430 -0.009577 -0.000121 -0.007749 7.038664 13 H 0.000000 -0.000127 -0.000074 0.000002 0.019094 0.313337 14 H 0.000000 -0.000060 0.006193 -0.000010 0.000306 0.319224 13 14 1 C -0.010801 0.006178 2 C 0.000115 -0.000068 3 C -0.014485 -0.019798 4 H -0.000004 0.000003 5 C -0.000019 -0.000005 6 C 0.005035 -0.007518 7 H 0.000000 0.000000 8 C -0.000127 -0.000060 9 H -0.000074 0.006193 10 H 0.000002 -0.000010 11 Cl 0.019094 0.000306 12 N 0.313337 0.319224 13 H 0.357005 -0.025582 14 H -0.025582 0.386775 Mulliken atomic charges: 1 1 C -0.131462 2 C -0.139006 3 C 0.389701 4 H 0.151354 5 C -0.138682 6 C -0.177896 7 H 0.120487 8 C -0.132495 9 H 0.114442 10 H 0.117803 11 Cl -0.028816 12 N -0.836294 13 H 0.356504 14 H 0.334362 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.131462 2 C 0.012349 3 C 0.389701 4 H 0.000000 5 C -0.018196 6 C -0.063454 7 H 0.000000 8 C -0.014692 9 H 0.000000 10 H 0.000000 11 Cl -0.028816 12 N -0.145429 13 H 0.000000 14 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.226487 2 C 0.032875 3 C 0.484398 4 H 0.048821 5 C -0.181213 6 C -0.125480 7 H 0.010230 8 C 0.094186 9 H 0.002920 10 H 0.007329 11 Cl -0.325732 12 N -0.752951 13 H 0.252583 14 H 0.225549 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.226487 2 C 0.081695 3 C 0.484398 4 H 0.000000 5 C -0.170983 6 C -0.122560 7 H 0.000000 8 C 0.101514 9 H 0.000000 10 H 0.000000 11 Cl -0.325732 12 N -0.274820 13 H 0.000000 14 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1097.7987 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2222 Y= 1.9430 Z= 0.0095 Tot= 1.9557 Quadrupole moment (field-independent basis, Debye-Ang): XX= -50.8159 YY= -43.1566 ZZ= -57.2539 XY= 2.3830 XZ= 0.0073 YZ= 0.0232 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.4071 YY= 7.2523 ZZ= -6.8451 XY= 2.3830 XZ= 0.0073 YZ= 0.0232 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 8.4184 YYY= 21.9828 ZZZ= -0.0024 XYY= 4.5697 XXY= 6.7119 XXZ= 0.0166 XZZ= 6.8043 YZZ= 0.0790 YYZ= 0.0650 XYZ= 0.0224 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -816.8034 YYYY= -407.0996 ZZZZ= -59.2636 XXXY= 10.8971 XXXZ= 0.1755 YYYX= 11.3878 YYYZ= 0.1979 ZZZX= 0.2219 ZZZY= 0.0549 XXYY= -213.4400 XXZZ= -167.5552 YYZZ= -104.5308 XXYZ= 0.0314 YYXZ= 0.1070 ZZXY= -2.2804 N-N= 4.040576565597D+02 E-N=-2.567206850024D+03 KE= 7.429647461997D+02 Exact polarizability: 105.693 3.581 91.393 -0.038 -0.008 28.324 Approx polarizability: 168.973 8.537 152.828 -0.072 -0.029 42.655 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001668925 -0.000931194 -0.000002588 2 6 0.000490007 0.000171624 -0.000002198 3 6 0.000499262 0.001125006 0.000032042 4 1 0.000021811 0.000091143 -0.000000178 5 6 -0.000558341 0.000277399 0.000000406 6 6 -0.000260719 0.000487827 -0.000000553 7 1 -0.000100826 -0.000130452 0.000000147 8 6 0.000446329 -0.000404092 -0.000002531 9 1 -0.000019704 0.000029788 0.000001148 10 1 -0.000286605 0.000038996 0.000000693 11 17 -0.001425457 0.000104753 0.000002261 12 7 -0.001070634 -0.000967306 -0.000086871 13 1 0.000351777 0.000066235 0.000027716 14 1 0.000244178 0.000040272 0.000030505 ------------------------------------------------------------------- Cartesian Forces: Max 0.001668925 RMS 0.000510356 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=1 IStep= 2. Standard basis: 6-31G(d) (6D, 7F) The following finite field(s) will be applied: An electric field of 0.0000 0.0019 0.0000 Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 136 basis functions, 272 primitive gaussians, 136 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 404.0576565597 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 136 RedAO= T NBF= 136 NBsUse= 136 1.00D-06 NBFU= 136 The nuclear repulsion energy is now 404.0576565597 hartrees. Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB+HF-LYP) = -747.196495219 A.U. after 10 cycles Convg = 0.7976D-08 -V/T = 2.0057 S**2 = 0.0000 Range of M.O.s used for correlation: 1 136 NBasis= 136 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 136 NOA= 33 NOB= 33 NVA= 103 NVB= 103 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 3 vectors were produced by pass 11. 2 vectors were produced by pass 12. 2 vectors were produced by pass 13. 1 vectors were produced by pass 14. Inv2: IOpt= 1 Iter= 1 AM= 5.95D-16 Conv= 1.00D-12. Inverted reduced A of dimension 41 with in-core refinement. Isotropic polarizability for W= 0.000000 74.86 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -101.54473 -14.35170 -10.24286 -10.23795 -10.19274 Alpha occ. eigenvalues -- -10.19007 -10.18899 -10.18021 -9.46079 -7.22453 Alpha occ. eigenvalues -- -7.21512 -7.21500 -0.93427 -0.86359 -0.82469 Alpha occ. eigenvalues -- -0.73713 -0.72043 -0.61796 -0.59903 -0.53062 Alpha occ. eigenvalues -- -0.52783 -0.48066 -0.44105 -0.43704 -0.42186 Alpha occ. eigenvalues -- -0.40125 -0.36825 -0.35094 -0.33129 -0.31271 Alpha occ. eigenvalues -- -0.31136 -0.24161 -0.20097 Alpha virt. eigenvalues -- -0.00067 0.01814 0.03494 0.07439 0.11166 Alpha virt. eigenvalues -- 0.13183 0.15941 0.16518 0.17956 0.19211 Alpha virt. eigenvalues -- 0.26227 0.29186 0.30342 0.30922 0.34529 Alpha virt. eigenvalues -- 0.40458 0.42137 0.44983 0.45569 0.47863 Alpha virt. eigenvalues -- 0.52941 0.53727 0.56519 0.58191 0.59304 Alpha virt. eigenvalues -- 0.59609 0.61181 0.61270 0.61519 0.62004 Alpha virt. eigenvalues -- 0.65990 0.66758 0.66982 0.74561 0.75263 Alpha virt. eigenvalues -- 0.76048 0.83093 0.83188 0.84866 0.85326 Alpha virt. eigenvalues -- 0.87324 0.87740 0.91757 0.92345 0.95516 Alpha virt. eigenvalues -- 0.95649 0.97622 0.98209 1.01704 1.07502 Alpha virt. eigenvalues -- 1.10857 1.11637 1.14546 1.21378 1.24350 Alpha virt. eigenvalues -- 1.32724 1.33741 1.36839 1.43499 1.44010 Alpha virt. eigenvalues -- 1.47773 1.50027 1.53671 1.55334 1.62159 Alpha virt. eigenvalues -- 1.65685 1.76279 1.77882 1.85428 1.86811 Alpha virt. eigenvalues -- 1.94152 1.94547 1.97899 2.03056 2.06294 Alpha virt. eigenvalues -- 2.11378 2.13948 2.17780 2.24324 2.24459 Alpha virt. eigenvalues -- 2.29145 2.30841 2.36524 2.46205 2.49550 Alpha virt. eigenvalues -- 2.57918 2.60846 2.64757 2.72353 2.73445 Alpha virt. eigenvalues -- 2.74440 2.83999 2.89083 3.12410 3.37959 Alpha virt. eigenvalues -- 3.84562 4.06681 4.10220 4.12903 4.26826 Alpha virt. eigenvalues -- 4.35151 4.36983 4.68850 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.127492 0.532915 0.492140 -0.039201 -0.039964 -0.052861 2 C 0.532915 4.891515 -0.020404 0.357797 0.543497 -0.044269 3 C 0.492140 -0.020404 4.487869 0.003299 -0.034206 0.529494 4 H -0.039201 0.357797 0.003299 0.555777 -0.035133 0.000879 5 C -0.039964 0.543497 -0.034206 -0.035133 4.866759 -0.040330 6 C -0.052861 -0.044269 0.529494 0.000879 -0.040330 4.996547 7 H 0.004699 -0.040857 0.000754 -0.005457 0.362504 0.004516 8 C -0.042407 -0.024579 -0.008049 0.004318 0.546625 0.546236 9 H 0.006471 0.000398 -0.046586 0.000014 0.004846 0.347651 10 H 0.000891 0.004797 0.003930 -0.000181 -0.041047 -0.040900 11 Cl 0.222077 -0.067264 -0.073066 -0.000545 0.003954 0.004257 12 N -0.076354 0.005279 0.309864 -0.000113 0.000405 -0.070234 13 H -0.011158 0.000108 -0.014259 -0.000004 -0.000018 0.005185 14 H 0.006277 -0.000068 -0.019332 0.000003 -0.000004 -0.007618 7 8 9 10 11 12 1 C 0.004699 -0.042407 0.006471 0.000891 0.222077 -0.076354 2 C -0.040857 -0.024579 0.000398 0.004797 -0.067264 0.005279 3 C 0.000754 -0.008049 -0.046586 0.003930 -0.073066 0.309864 4 H -0.005457 0.004318 0.000014 -0.000181 -0.000545 -0.000113 5 C 0.362504 0.546625 0.004846 -0.041047 0.003954 0.000405 6 C 0.004516 0.546236 0.347651 -0.040900 0.004257 -0.070234 7 H 0.582753 -0.041102 -0.000191 -0.005229 -0.000160 0.000004 8 C -0.041102 4.829835 -0.040629 0.356377 0.000452 0.005465 9 H -0.000191 -0.040629 0.628109 -0.006304 -0.000175 -0.009853 10 H -0.005229 0.356377 -0.006304 0.599224 0.000012 -0.000119 11 Cl -0.000160 0.000452 -0.000175 0.000012 16.939328 -0.008739 12 N 0.000004 0.005465 -0.009853 -0.000119 -0.008739 7.053769 13 H 0.000000 -0.000128 -0.000077 0.000002 0.020305 0.312464 14 H 0.000000 -0.000078 0.006452 -0.000010 0.000305 0.318426 13 14 1 C -0.011158 0.006277 2 C 0.000108 -0.000068 3 C -0.014259 -0.019332 4 H -0.000004 0.000003 5 C -0.000018 -0.000004 6 C 0.005185 -0.007618 7 H 0.000000 0.000000 8 C -0.000128 -0.000078 9 H -0.000077 0.006452 10 H 0.000002 -0.000010 11 Cl 0.020305 0.000305 12 N 0.312464 0.318426 13 H 0.365921 -0.026826 14 H -0.026826 0.394596 Mulliken atomic charges: 1 1 C -0.131016 2 C -0.138864 3 C 0.388550 4 H 0.158547 5 C -0.137886 6 C -0.178554 7 H 0.137767 8 C -0.132335 9 H 0.109874 10 H 0.128557 11 Cl -0.040740 12 N -0.840264 13 H 0.348485 14 H 0.327877 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.131016 2 C 0.019683 3 C 0.388550 4 H 0.000000 5 C -0.000119 6 C -0.068679 7 H 0.000000 8 C -0.003778 9 H 0.000000 10 H 0.000000 11 Cl -0.040740 12 N -0.163902 13 H 0.000000 14 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.231439 2 C 0.027828 3 C 0.476103 4 H 0.054303 5 C -0.171382 6 C -0.123242 7 H 0.024405 8 C 0.092258 9 H -0.000826 10 H 0.016289 11 Cl -0.337829 12 N -0.752108 13 H 0.245284 14 H 0.217477 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.231439 2 C 0.082131 3 C 0.476103 4 H 0.000000 5 C -0.146977 6 C -0.124068 7 H 0.000000 8 C 0.108548 9 H 0.000000 10 H 0.000000 11 Cl -0.337829 12 N -0.289347 13 H 0.000000 14 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1097.5325 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.7452 Y= 1.4885 Z= 0.0098 Tot= 1.6646 Quadrupole moment (field-independent basis, Debye-Ang): XX= -50.3828 YY= -43.2351 ZZ= -57.2505 XY= 2.6628 XZ= 0.0070 YZ= 0.0230 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.0933 YY= 7.0543 ZZ= -6.9610 XY= 2.6628 XZ= 0.0070 YZ= 0.0230 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 3.9112 YYY= 18.9457 ZZZ= -0.0019 XYY= 3.2722 XXY= 5.4321 XXZ= 0.0183 XZZ= 6.4800 YZZ= -0.1763 YYZ= 0.0657 XYZ= 0.0230 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -810.6285 YYYY= -408.4897 ZZZZ= -59.2557 XXXY= 13.5433 XXXZ= 0.1721 YYYX= 12.7756 YYYZ= 0.1963 ZZZX= 0.2214 ZZZY= 0.0546 XXYY= -212.1714 XXZZ= -167.2910 YYZZ= -104.5640 XXYZ= 0.0299 YYXZ= 0.1062 ZZXY= -2.0970 N-N= 4.040576565597D+02 E-N=-2.567250639903D+03 KE= 7.429683973554D+02 Exact polarizability: 105.239 3.255 91.027 -0.038 -0.007 28.326 Approx polarizability: 167.968 7.666 151.899 -0.071 -0.027 42.654 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000013829 0.000473027 -0.000001621 2 6 0.000462011 -0.000308782 -0.000001890 3 6 -0.001597159 -0.002085787 0.000035356 4 1 -0.000194841 0.000041752 -0.000000267 5 6 -0.000349689 0.000327555 0.000000437 6 6 0.000833495 0.000505228 -0.000000586 7 1 0.000088715 0.000105478 -0.000000131 8 6 0.000068344 -0.000580295 -0.000002191 9 1 -0.000131578 0.000155001 0.000001073 10 1 -0.000079813 -0.000139350 0.000000477 11 17 -0.000171180 0.000183620 0.000001956 12 7 0.001227549 0.002037677 -0.000100725 13 1 -0.000139495 -0.000317064 0.000032719 14 1 -0.000030187 -0.000398059 0.000035395 ------------------------------------------------------------------- Cartesian Forces: Max 0.002085787 RMS 0.000599525 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=2 IStep= 1. Standard basis: 6-31G(d) (6D, 7F) The following finite field(s) will be applied: An electric field of 0.0000 -0.0019 0.0000 Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 136 basis functions, 272 primitive gaussians, 136 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 404.0576565597 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 136 RedAO= T NBF= 136 NBsUse= 136 1.00D-06 NBFU= 136 The nuclear repulsion energy is now 404.0576565597 hartrees. Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB+HF-LYP) = -747.199359254 A.U. after 10 cycles Convg = 0.7960D-08 -V/T = 2.0057 S**2 = 0.0000 Range of M.O.s used for correlation: 1 136 NBasis= 136 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 136 NOA= 33 NOB= 33 NVA= 103 NVB= 103 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 3 vectors were produced by pass 11. 2 vectors were produced by pass 12. 2 vectors were produced by pass 13. 1 vectors were produced by pass 14. Inv2: IOpt= 1 Iter= 1 AM= 5.47D-16 Conv= 1.00D-12. Inverted reduced A of dimension 41 with in-core refinement. Isotropic polarizability for W= 0.000000 75.03 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -101.54702 -14.34528 -10.24132 -10.23869 -10.19617 Alpha occ. eigenvalues -- -10.19013 -10.18669 -10.18288 -9.46309 -7.22680 Alpha occ. eigenvalues -- -7.21744 -7.21732 -0.92981 -0.86386 -0.82554 Alpha occ. eigenvalues -- -0.73739 -0.72045 -0.61710 -0.59848 -0.52892 Alpha occ. eigenvalues -- -0.52348 -0.48104 -0.44063 -0.43768 -0.42257 Alpha occ. eigenvalues -- -0.40048 -0.37043 -0.35153 -0.33173 -0.31370 Alpha occ. eigenvalues -- -0.31197 -0.24244 -0.19905 Alpha virt. eigenvalues -- -0.00138 0.01797 0.03273 0.08722 0.11299 Alpha virt. eigenvalues -- 0.13258 0.16351 0.16485 0.17704 0.18693 Alpha virt. eigenvalues -- 0.26250 0.29085 0.30190 0.31049 0.34680 Alpha virt. eigenvalues -- 0.40333 0.41744 0.44708 0.45538 0.47825 Alpha virt. eigenvalues -- 0.52902 0.53772 0.56520 0.58324 0.59281 Alpha virt. eigenvalues -- 0.59586 0.61101 0.61113 0.61369 0.61942 Alpha virt. eigenvalues -- 0.65879 0.66695 0.67681 0.74612 0.75793 Alpha virt. eigenvalues -- 0.75956 0.82618 0.83499 0.84693 0.85221 Alpha virt. eigenvalues -- 0.87496 0.88111 0.91778 0.92214 0.95385 Alpha virt. eigenvalues -- 0.95402 0.97804 0.98569 1.01792 1.07393 Alpha virt. eigenvalues -- 1.10634 1.11522 1.14755 1.21344 1.24319 Alpha virt. eigenvalues -- 1.32678 1.34035 1.36844 1.43464 1.43912 Alpha virt. eigenvalues -- 1.47723 1.49934 1.53885 1.55256 1.62570 Alpha virt. eigenvalues -- 1.66259 1.76315 1.77904 1.85320 1.86917 Alpha virt. eigenvalues -- 1.94066 1.94795 1.97812 2.03114 2.06203 Alpha virt. eigenvalues -- 2.11438 2.13904 2.17753 2.24190 2.24957 Alpha virt. eigenvalues -- 2.29106 2.30784 2.36881 2.46475 2.49810 Alpha virt. eigenvalues -- 2.57886 2.60890 2.64701 2.72309 2.73404 Alpha virt. eigenvalues -- 2.74390 2.83945 2.89241 3.12555 3.37911 Alpha virt. eigenvalues -- 3.85289 4.06543 4.10258 4.12800 4.26665 Alpha virt. eigenvalues -- 4.35091 4.36872 4.68829 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.131101 0.535139 0.490497 -0.040587 -0.040020 -0.053080 2 C 0.535139 4.896831 -0.019903 0.355355 0.542204 -0.044584 3 C 0.490497 -0.019903 4.475056 0.003458 -0.033540 0.528335 4 H -0.040587 0.355355 0.003458 0.583229 -0.038058 0.000853 5 C -0.040020 0.542204 -0.033540 -0.038058 4.876817 -0.040782 6 C -0.053080 -0.044584 0.528335 0.000853 -0.040782 4.988788 7 H 0.004916 -0.044087 0.000736 -0.005911 0.359974 0.004705 8 C -0.042200 -0.023634 -0.008524 0.004496 0.545322 0.548146 9 H 0.006221 0.000462 -0.043835 0.000014 0.004634 0.351059 10 H 0.000913 0.004747 0.003803 -0.000186 -0.042629 -0.038436 11 Cl 0.219111 -0.068554 -0.071596 -0.000451 0.004093 0.004254 12 N -0.076946 0.005248 0.319596 -0.000118 0.000442 -0.069461 13 H -0.011257 0.000090 -0.014789 -0.000004 -0.000016 0.005024 14 H 0.006052 -0.000064 -0.019038 0.000003 -0.000006 -0.007240 7 8 9 10 11 12 1 C 0.004916 -0.042200 0.006221 0.000913 0.219111 -0.076946 2 C -0.044087 -0.023634 0.000462 0.004747 -0.068554 0.005248 3 C 0.000736 -0.008524 -0.043835 0.003803 -0.071596 0.319596 4 H -0.005911 0.004496 0.000014 -0.000186 -0.000451 -0.000118 5 C 0.359974 0.545322 0.004634 -0.042629 0.004093 0.000442 6 C 0.004705 0.548146 0.351059 -0.038436 0.004254 -0.069461 7 H 0.608629 -0.042005 -0.000191 -0.005388 -0.000167 0.000004 8 C -0.042005 4.827952 -0.038866 0.356686 0.000434 0.005362 9 H -0.000191 -0.038866 0.600026 -0.006008 -0.000171 -0.009181 10 H -0.005388 0.356686 -0.006008 0.595345 0.000012 -0.000118 11 Cl -0.000167 0.000434 -0.000171 0.000012 16.950783 -0.007637 12 N 0.000004 0.005362 -0.009181 -0.000118 -0.007637 7.034915 13 H 0.000000 -0.000132 -0.000063 0.000002 0.018256 0.313998 14 H 0.000000 -0.000045 0.005925 -0.000009 0.000265 0.319699 13 14 1 C -0.011257 0.006052 2 C 0.000090 -0.000064 3 C -0.014789 -0.019038 4 H -0.000004 0.000003 5 C -0.000016 -0.000006 6 C 0.005024 -0.007240 7 H 0.000000 0.000000 8 C -0.000132 -0.000045 9 H -0.000063 0.005925 10 H 0.000002 -0.000009 11 Cl 0.018256 0.000265 12 N 0.313998 0.319699 13 H 0.361233 -0.025384 14 H -0.025384 0.378001 Mulliken atomic charges: 1 1 C -0.129862 2 C -0.139250 3 C 0.389743 4 H 0.137906 5 C -0.138436 6 C -0.177583 7 H 0.118786 8 C -0.132992 9 H 0.129974 10 H 0.131268 11 Cl -0.048632 12 N -0.835804 13 H 0.353042 14 H 0.341842 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.129862 2 C -0.001344 3 C 0.389743 4 H 0.000000 5 C -0.019651 6 C -0.047609 7 H 0.000000 8 C -0.001725 9 H 0.000000 10 H 0.000000 11 Cl -0.048632 12 N -0.140920 13 H 0.000000 14 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.223034 2 C 0.031837 3 C 0.489114 4 H 0.038860 5 C -0.184358 6 C -0.127326 7 H 0.008937 8 C 0.101133 9 H 0.014988 10 H 0.018469 11 Cl -0.342776 12 N -0.753982 13 H 0.248537 14 H 0.233534 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.223034 2 C 0.070697 3 C 0.489114 4 H 0.000000 5 C -0.175421 6 C -0.112339 7 H 0.000000 8 C 0.119602 9 H 0.000000 10 H 0.000000 11 Cl -0.342776 12 N -0.271912 13 H 0.000000 14 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1097.5618 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.7117 Y= 2.3642 Z= 0.0097 Tot= 2.4690 Quadrupole moment (field-independent basis, Debye-Ang): XX= -50.5401 YY= -43.1040 ZZ= -57.2637 XY= 2.2479 XZ= 0.0072 YZ= 0.0233 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.2375 YY= 7.1986 ZZ= -6.9611 XY= 2.2479 XZ= 0.0072 YZ= 0.0233 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 3.8875 YYY= 24.6476 ZZZ= -0.0021 XYY= 3.7869 XXY= 7.9223 XXZ= 0.0182 XZZ= 6.5073 YZZ= 0.3183 YYZ= 0.0654 XYZ= 0.0219 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -812.2987 YYYY= -405.8129 ZZZZ= -59.2945 XXXY= 10.4559 XXXZ= 0.1734 YYYX= 10.3081 YYYZ= 0.1997 ZZZX= 0.2217 ZZZY= 0.0551 XXYY= -213.0634 XXZZ= -167.4182 YYZZ= -104.5440 XXYZ= 0.0314 YYXZ= 0.1069 ZZXY= -2.3394 N-N= 4.040576565597D+02 E-N=-2.567249653252D+03 KE= 7.429650127877D+02 Exact polarizability: 105.438 3.714 91.309 -0.038 -0.008 28.329 Approx polarizability: 168.508 8.824 152.668 -0.072 -0.029 42.661 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000382311 -0.000344179 -0.000001744 2 6 0.000207365 -0.000010532 -0.000001955 3 6 0.001653686 0.001564353 0.000030741 4 1 0.000044835 -0.000079710 -0.000000265 5 6 0.000120563 -0.000187312 0.000000328 6 6 -0.000898867 0.000295868 -0.000000324 7 1 -0.000197645 -0.000084815 0.000000088 8 6 0.000354097 0.000366929 -0.000002555 9 1 0.000013936 -0.000296020 0.000001004 10 1 0.000006918 0.000095728 0.000000455 11 17 0.000201076 -0.000377378 0.000001721 12 7 -0.001222465 -0.001713590 -0.000083117 13 1 0.000023213 0.000373332 0.000027945 14 1 0.000075599 0.000397325 0.000027677 ------------------------------------------------------------------- Cartesian Forces: Max 0.001713590 RMS 0.000529442 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=2 IStep= 2. Standard basis: 6-31G(d) (6D, 7F) The following finite field(s) will be applied: An electric field of 0.0000 0.0000 0.0019 Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 136 basis functions, 272 primitive gaussians, 136 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 404.0576565597 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 136 RedAO= T NBF= 136 NBsUse= 136 1.00D-06 NBFU= 136 The nuclear repulsion energy is now 404.0576565597 hartrees. Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB+HF-LYP) = -747.197807810 A.U. after 8 cycles Convg = 0.6548D-08 -V/T = 2.0057 S**2 = 0.0000 Range of M.O.s used for correlation: 1 136 NBasis= 136 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 136 NOA= 33 NOB= 33 NVA= 103 NVB= 103 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 3 vectors were produced by pass 11. 2 vectors were produced by pass 12. 2 vectors were produced by pass 13. 1 vectors were produced by pass 14. Inv2: IOpt= 1 Iter= 1 AM= 6.10D-16 Conv= 1.00D-12. Inverted reduced A of dimension 41 with in-core refinement. Isotropic polarizability for W= 0.000000 74.94 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -101.54587 -14.34847 -10.24209 -10.23832 -10.19445 Alpha occ. eigenvalues -- -10.19008 -10.18785 -10.18154 -9.46193 -7.22566 Alpha occ. eigenvalues -- -7.21627 -7.21615 -0.93200 -0.86373 -0.82510 Alpha occ. eigenvalues -- -0.73725 -0.72043 -0.61750 -0.59874 -0.52967 Alpha occ. eigenvalues -- -0.52570 -0.48084 -0.44082 -0.43741 -0.42221 Alpha occ. eigenvalues -- -0.40082 -0.36937 -0.35126 -0.33148 -0.31252 Alpha occ. eigenvalues -- -0.31235 -0.24203 -0.20002 Alpha virt. eigenvalues -- -0.00102 0.01806 0.03387 0.08087 0.11282 Alpha virt. eigenvalues -- 0.13226 0.16127 0.16500 0.17913 0.18833 Alpha virt. eigenvalues -- 0.26245 0.29140 0.30260 0.30985 0.34601 Alpha virt. eigenvalues -- 0.40394 0.41937 0.44850 0.45556 0.47845 Alpha virt. eigenvalues -- 0.52910 0.53764 0.56523 0.58263 0.59297 Alpha virt. eigenvalues -- 0.59590 0.61089 0.61269 0.61425 0.61962 Alpha virt. eigenvalues -- 0.65934 0.66725 0.67334 0.74594 0.75515 Alpha virt. eigenvalues -- 0.76006 0.82901 0.83334 0.84764 0.85273 Alpha virt. eigenvalues -- 0.87618 0.87717 0.91810 0.92225 0.95451 Alpha virt. eigenvalues -- 0.95529 0.97737 0.98358 1.01748 1.07447 Alpha virt. eigenvalues -- 1.10746 1.11580 1.14649 1.21362 1.24335 Alpha virt. eigenvalues -- 1.32702 1.33890 1.36841 1.43481 1.43963 Alpha virt. eigenvalues -- 1.47749 1.49979 1.53777 1.55296 1.62370 Alpha virt. eigenvalues -- 1.65968 1.76298 1.77894 1.85376 1.86864 Alpha virt. eigenvalues -- 1.94109 1.94672 1.97855 2.03086 2.06249 Alpha virt. eigenvalues -- 2.11410 2.13927 2.17767 2.24259 2.24706 Alpha virt. eigenvalues -- 2.29126 2.30813 2.36704 2.46340 2.49683 Alpha virt. eigenvalues -- 2.57903 2.60867 2.64729 2.72331 2.73425 Alpha virt. eigenvalues -- 2.74415 2.83972 2.89162 3.12483 3.37935 Alpha virt. eigenvalues -- 3.84927 4.06614 4.10241 4.12850 4.26746 Alpha virt. eigenvalues -- 4.35122 4.36927 4.68840 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.129268 0.534005 0.491347 -0.039891 -0.039979 -0.052950 2 C 0.534005 4.894125 -0.020127 0.356679 0.542839 -0.044440 3 C 0.491347 -0.020127 4.481358 0.003378 -0.033881 0.528920 4 H -0.039891 0.356679 0.003378 0.569302 -0.036573 0.000867 5 C -0.039979 0.542839 -0.033881 -0.036573 4.871683 -0.040542 6 C -0.052950 -0.044440 0.528920 0.000867 -0.040542 4.992631 7 H 0.004806 -0.042448 0.000745 -0.005679 0.361325 0.004609 8 C -0.042324 -0.024098 -0.008270 0.004406 0.546019 0.547173 9 H 0.006345 0.000430 -0.045191 0.000014 0.004739 0.349460 10 H 0.000902 0.004772 0.003866 -0.000183 -0.041844 -0.039667 11 Cl 0.220617 -0.067920 -0.072341 -0.000500 0.004024 0.004256 12 N -0.076657 0.005266 0.314745 -0.000115 0.000423 -0.069860 13 H -0.011210 0.000098 -0.014523 -0.000004 -0.000017 0.005103 14 H 0.006164 -0.000066 -0.019189 0.000003 -0.000005 -0.007428 7 8 9 10 11 12 1 C 0.004806 -0.042324 0.006345 0.000902 0.220617 -0.076657 2 C -0.042448 -0.024098 0.000430 0.004772 -0.067920 0.005266 3 C 0.000745 -0.008270 -0.045191 0.003866 -0.072341 0.314745 4 H -0.005679 0.004406 0.000014 -0.000183 -0.000500 -0.000115 5 C 0.361325 0.546019 0.004739 -0.041844 0.004024 0.000423 6 C 0.004609 0.547173 0.349460 -0.039667 0.004256 -0.069860 7 H 0.595529 -0.041557 -0.000191 -0.005308 -0.000164 0.000004 8 C -0.041557 4.828853 -0.039743 0.356535 0.000443 0.005415 9 H -0.000191 -0.039743 0.613874 -0.006154 -0.000173 -0.009511 10 H -0.005308 0.356535 -0.006154 0.597288 0.000012 -0.000118 11 Cl -0.000164 0.000443 -0.000173 0.000012 16.945080 -0.008188 12 N 0.000004 0.005415 -0.009511 -0.000118 -0.008188 7.044262 13 H 0.000000 -0.000130 -0.000070 0.000002 0.019264 0.313263 14 H 0.000000 -0.000061 0.006183 -0.000010 0.000284 0.319137 13 14 1 C -0.011210 0.006164 2 C 0.000098 -0.000066 3 C -0.014523 -0.019189 4 H -0.000004 0.000003 5 C -0.000017 -0.000005 6 C 0.005103 -0.007428 7 H 0.000000 0.000000 8 C -0.000130 -0.000061 9 H -0.000070 0.006183 10 H 0.000002 -0.000010 11 Cl 0.019264 0.000284 12 N 0.313263 0.319137 13 H 0.363569 -0.026103 14 H -0.026103 0.386211 Mulliken atomic charges: 1 1 C -0.130442 2 C -0.139116 3 C 0.389163 4 H 0.148298 5 C -0.138211 6 C -0.178133 7 H 0.128329 8 C -0.132659 9 H 0.119988 10 H 0.129907 11 Cl -0.044695 12 N -0.838065 13 H 0.350756 14 H 0.334880 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.130442 2 C 0.009182 3 C 0.389163 4 H 0.000000 5 C -0.009882 6 C -0.058145 7 H 0.000000 8 C -0.002752 9 H 0.000000 10 H 0.000000 11 Cl -0.044695 12 N -0.152429 13 H 0.000000 14 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.227247 2 C 0.029786 3 C 0.482722 4 H 0.046623 5 C -0.177897 6 C -0.125333 7 H 0.016707 8 C 0.096711 9 H 0.007130 10 H 0.017371 11 Cl -0.340306 12 N -0.753178 13 H 0.246881 14 H 0.225536 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.227247 2 C 0.076409 3 C 0.482722 4 H 0.000000 5 C -0.161190 6 C -0.118203 7 H 0.000000 8 C 0.114082 9 H 0.000000 10 H 0.000000 11 Cl -0.340306 12 N -0.280760 13 H 0.000000 14 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1097.5448 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.7289 Y= 1.9260 Z= -0.1263 Tot= 2.0632 Quadrupole moment (field-independent basis, Debye-Ang): XX= -50.4607 YY= -43.1671 ZZ= -57.2571 XY= 2.4550 XZ= 0.0400 YZ= 0.0296 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1657 YY= 7.1279 ZZ= -6.9621 XY= 2.4550 XZ= 0.0400 YZ= 0.0296 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 3.8965 YYY= 21.7951 ZZZ= -0.1754 XYY= 3.5258 XXY= 6.6766 XXZ= -0.3841 XZZ= 6.4937 YZZ= 0.0709 YYZ= -0.1838 XYZ= 0.0152 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -811.4545 YYYY= -407.1126 ZZZZ= -59.2753 XXXY= 12.0021 XXXZ= 0.4000 YYYX= 11.5409 YYYZ= 0.1528 ZZZX= 0.2468 ZZZY= 0.0667 XXYY= -212.6071 XXZZ= -167.3544 YYZZ= -104.5527 XXYZ= 0.1312 YYXZ= 0.1699 ZZXY= -2.2184 N-N= 4.040576565597D+02 E-N=-2.567250366703D+03 KE= 7.429666898930D+02 Exact polarizability: 105.336 3.482 91.161 -0.034 -0.009 28.328 Approx polarizability: 168.229 8.236 152.266 -0.069 -0.029 42.658 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000186199 0.000070176 0.000152645 2 6 0.000332487 -0.000160278 0.000133137 3 6 0.000020546 -0.000269421 -0.000397139 4 1 -0.000079348 -0.000003761 -0.000225485 5 6 -0.000114279 0.000076317 0.000310356 6 6 -0.000025676 0.000406062 0.000367446 7 1 -0.000049292 0.000022236 -0.000233449 8 6 0.000213417 -0.000116158 0.000160548 9 1 -0.000054616 -0.000085032 -0.000226085 10 1 -0.000036765 -0.000022523 -0.000209330 11 17 0.000013236 -0.000093966 0.000189535 12 7 0.000002149 0.000166087 0.001231759 13 1 -0.000062720 0.000028352 -0.000621470 14 1 0.000027059 -0.000018089 -0.000632469 ------------------------------------------------------------------- Cartesian Forces: Max 0.001231759 RMS 0.000290793 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=3 IStep= 1. Standard basis: 6-31G(d) (6D, 7F) The following finite field(s) will be applied: An electric field of 0.0000 0.0000 -0.0019 Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 136 basis functions, 272 primitive gaussians, 136 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 404.0576565597 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 136 RedAO= T NBF= 136 NBsUse= 136 1.00D-06 NBFU= 136 The nuclear repulsion energy is now 404.0576565597 hartrees. Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB+HF-LYP) = -747.197822281 A.U. after 8 cycles Convg = 0.6607D-08 -V/T = 2.0057 S**2 = 0.0000 Range of M.O.s used for correlation: 1 136 NBasis= 136 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 136 NOA= 33 NOB= 33 NVA= 103 NVB= 103 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 3 vectors were produced by pass 11. 2 vectors were produced by pass 12. 2 vectors were produced by pass 13. 1 vectors were produced by pass 14. Inv2: IOpt= 1 Iter= 1 AM= 5.81D-16 Conv= 1.00D-12. Inverted reduced A of dimension 41 with in-core refinement. Isotropic polarizability for W= 0.000000 74.94 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -101.54587 -14.34846 -10.24209 -10.23832 -10.19445 Alpha occ. eigenvalues -- -10.19008 -10.18785 -10.18154 -9.46194 -7.22566 Alpha occ. eigenvalues -- -7.21627 -7.21615 -0.93199 -0.86373 -0.82510 Alpha occ. eigenvalues -- -0.73725 -0.72043 -0.61750 -0.59873 -0.52967 Alpha occ. eigenvalues -- -0.52570 -0.48084 -0.44081 -0.43740 -0.42221 Alpha occ. eigenvalues -- -0.40082 -0.36937 -0.35126 -0.33148 -0.31253 Alpha occ. eigenvalues -- -0.31235 -0.24202 -0.20002 Alpha virt. eigenvalues -- -0.00102 0.01806 0.03387 0.08088 0.11282 Alpha virt. eigenvalues -- 0.13227 0.16128 0.16500 0.17914 0.18833 Alpha virt. eigenvalues -- 0.26246 0.29140 0.30261 0.30986 0.34601 Alpha virt. eigenvalues -- 0.40393 0.41936 0.44849 0.45558 0.47845 Alpha virt. eigenvalues -- 0.52910 0.53764 0.56523 0.58263 0.59297 Alpha virt. eigenvalues -- 0.59591 0.61092 0.61267 0.61425 0.61963 Alpha virt. eigenvalues -- 0.65935 0.66724 0.67334 0.74594 0.75514 Alpha virt. eigenvalues -- 0.76007 0.82901 0.83335 0.84764 0.85273 Alpha virt. eigenvalues -- 0.87617 0.87720 0.91810 0.92225 0.95450 Alpha virt. eigenvalues -- 0.95530 0.97737 0.98359 1.01749 1.07447 Alpha virt. eigenvalues -- 1.10747 1.11580 1.14648 1.21362 1.24335 Alpha virt. eigenvalues -- 1.32702 1.33889 1.36841 1.43482 1.43963 Alpha virt. eigenvalues -- 1.47749 1.49980 1.53778 1.55296 1.62359 Alpha virt. eigenvalues -- 1.65978 1.76298 1.77894 1.85377 1.86865 Alpha virt. eigenvalues -- 1.94109 1.94672 1.97855 2.03086 2.06249 Alpha virt. eigenvalues -- 2.11410 2.13927 2.17767 2.24260 2.24706 Alpha virt. eigenvalues -- 2.29126 2.30813 2.36704 2.46340 2.49683 Alpha virt. eigenvalues -- 2.57903 2.60867 2.64729 2.72331 2.73425 Alpha virt. eigenvalues -- 2.74416 2.83972 2.89162 3.12483 3.37935 Alpha virt. eigenvalues -- 3.84928 4.06614 4.10241 4.12850 4.26746 Alpha virt. eigenvalues -- 4.35122 4.36928 4.68840 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.129257 0.534005 0.491357 -0.039892 -0.039978 -0.052944 2 C 0.534005 4.894123 -0.020128 0.356678 0.542843 -0.044441 3 C 0.491357 -0.020128 4.481340 0.003378 -0.033882 0.528928 4 H -0.039892 0.356678 0.003378 0.569301 -0.036572 0.000867 5 C -0.039978 0.542843 -0.033882 -0.036572 4.871675 -0.040542 6 C -0.052944 -0.044441 0.528928 0.000867 -0.040542 4.992613 7 H 0.004806 -0.042447 0.000745 -0.005679 0.361326 0.004609 8 C -0.042325 -0.024098 -0.008270 0.004406 0.546019 0.547173 9 H 0.006345 0.000430 -0.045195 0.000014 0.004739 0.349462 10 H 0.000902 0.004772 0.003866 -0.000183 -0.041842 -0.039665 11 Cl 0.220615 -0.067919 -0.072344 -0.000499 0.004024 0.004256 12 N -0.076656 0.005266 0.314727 -0.000115 0.000423 -0.069858 13 H -0.011206 0.000099 -0.014525 -0.000004 -0.000017 0.005102 14 H 0.006162 -0.000066 -0.019192 0.000003 -0.000005 -0.007423 7 8 9 10 11 12 1 C 0.004806 -0.042325 0.006345 0.000902 0.220615 -0.076656 2 C -0.042447 -0.024098 0.000430 0.004772 -0.067919 0.005266 3 C 0.000745 -0.008270 -0.045195 0.003866 -0.072344 0.314727 4 H -0.005679 0.004406 0.000014 -0.000183 -0.000499 -0.000115 5 C 0.361326 0.546019 0.004739 -0.041842 0.004024 0.000423 6 C 0.004609 0.547173 0.349462 -0.039665 0.004256 -0.069858 7 H 0.595514 -0.041555 -0.000191 -0.005307 -0.000164 0.000004 8 C -0.041555 4.828851 -0.039742 0.356536 0.000443 0.005416 9 H -0.000191 -0.039742 0.613876 -0.006154 -0.000173 -0.009510 10 H -0.005307 0.356536 -0.006154 0.597272 0.000012 -0.000118 11 Cl -0.000164 0.000443 -0.000173 0.000012 16.945104 -0.008185 12 N 0.000004 0.005416 -0.009510 -0.000118 -0.008185 7.044359 13 H 0.000000 -0.000130 -0.000070 0.000002 0.019260 0.313266 14 H 0.000000 -0.000061 0.006182 -0.000010 0.000284 0.319140 13 14 1 C -0.011206 0.006162 2 C 0.000099 -0.000066 3 C -0.014525 -0.019192 4 H -0.000004 0.000003 5 C -0.000017 -0.000005 6 C 0.005102 -0.007423 7 H 0.000000 0.000000 8 C -0.000130 -0.000061 9 H -0.000070 0.006182 10 H 0.000002 -0.000010 11 Cl 0.019260 0.000284 12 N 0.313266 0.319140 13 H 0.363532 -0.026096 14 H -0.026096 0.386164 Mulliken atomic charges: 1 1 C -0.130449 2 C -0.139116 3 C 0.389192 4 H 0.148299 5 C -0.138210 6 C -0.178136 7 H 0.128340 8 C -0.132660 9 H 0.119987 10 H 0.129919 11 Cl -0.044712 12 N -0.838158 13 H 0.350786 14 H 0.334917 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.130449 2 C 0.009183 3 C 0.389192 4 H 0.000000 5 C -0.009870 6 C -0.058149 7 H 0.000000 8 C -0.002741 9 H 0.000000 10 H 0.000000 11 Cl -0.044712 12 N -0.152454 13 H 0.000000 14 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.227254 2 C 0.029778 3 C 0.482728 4 H 0.046623 5 C -0.177887 6 C -0.125328 7 H 0.016716 8 C 0.096707 9 H 0.007130 10 H 0.017381 11 Cl -0.340322 12 N -0.753253 13 H 0.246902 14 H 0.225570 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.227254 2 C 0.076401 3 C 0.482728 4 H 0.000000 5 C -0.161171 6 C -0.118198 7 H 0.000000 8 C 0.114088 9 H 0.000000 10 H 0.000000 11 Cl -0.340322 12 N -0.280780 13 H 0.000000 14 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1097.5443 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.7292 Y= 1.9260 Z= 0.1458 Tot= 2.0645 Quadrupole moment (field-independent basis, Debye-Ang): XX= -50.4603 YY= -43.1669 ZZ= -57.2571 XY= 2.4552 XZ= -0.0258 YZ= 0.0167 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1655 YY= 7.1278 ZZ= -6.9623 XY= 2.4552 XZ= -0.0258 YZ= 0.0167 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 3.8936 YYY= 21.7954 ZZZ= 0.1715 XYY= 3.5250 XXY= 6.6766 XXZ= 0.4205 XZZ= 6.4927 YZZ= 0.0706 YYZ= 0.3149 XYZ= 0.0298 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -811.4489 YYYY= -407.1078 ZZZZ= -59.2752 XXXY= 12.0043 XXXZ= -0.0545 YYYX= 11.5418 YYYZ= 0.2433 ZZZX= 0.1963 ZZZY= 0.0431 XXYY= -212.6059 XXZZ= -167.3537 YYZZ= -104.5527 XXYZ= -0.0699 YYXZ= 0.0432 ZZXY= -2.2181 N-N= 4.040576565597D+02 E-N=-2.567250476061D+03 KE= 7.429666851101D+02 Exact polarizability: 105.335 3.482 91.160 -0.042 -0.007 28.328 Approx polarizability: 168.227 8.235 152.264 -0.074 -0.028 42.658 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000188415 0.000071776 -0.000156004 2 6 0.000332206 -0.000160945 -0.000136974 3 6 0.000018644 -0.000273274 0.000463224 4 1 -0.000079287 -0.000003763 0.000224952 5 6 -0.000114114 0.000076250 -0.000309569 6 6 -0.000025078 0.000405643 -0.000368346 7 1 -0.000048969 0.000022494 0.000233401 8 6 0.000212747 -0.000116207 -0.000165280 9 1 -0.000054435 -0.000085052 0.000228153 10 1 -0.000036350 -0.000022577 0.000210265 11 17 0.000014381 -0.000094386 -0.000185886 12 7 0.000004574 0.000171344 -0.001415540 13 1 -0.000063803 0.000028320 0.000682138 14 1 0.000027899 -0.000019623 0.000695466 ------------------------------------------------------------------- Cartesian Forces: Max 0.001415540 RMS 0.000318689 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=3 IStep= 2. Maximum difference in off-diagonal polarizability elements: I= 2 J= 1 Difference= 7.4613381459D-04 Isotropic polarizability= 74.94 Bohr**3. 1 2 3 1 0.105339D+03 2 0.348261D+01 0.911629D+02 3 -0.380955D-01 -0.797979D-02 0.283278D+02 Max difference between analytic and numerical dipole moments: I= 1 Difference= 1.0856369029D-04 Max difference between off-diagonal polar derivs: MXY= 2 1 M= 14 D= 2.8588679880D-03 Max difference in off-diagonal hyperpolarizabilities= 5.1546275089D-02 YXX Final packed hyperpolarizability: K= 1 block: 1 1 -0.182588D+03 K= 2 block: 1 2 1 -0.525581D+02 2 -0.121453D+03 -0.747830D+02 K= 3 block: 1 2 3 1 0.200924D+00 2 0.125020D+00 0.301716D+00 3 0.222183D+01 -0.731855D+00 -0.292662D-02 Full mass-weighted force constant matrix: Low frequencies --- -426.4793 -12.1685 -9.8883 0.0032 0.0035 0.0046 Low frequencies --- 4.4527 155.5961 258.6276 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 5.6190244 4.3110255 45.8099888 Diagonal vibrational hyperpolarizability: -10.9718781 26.1985904 1.0337095 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -426.4792 155.5935 258.6272 Red. masses -- 1.2542 4.3447 4.4624 Frc consts -- 0.1344 0.0620 0.1759 IR Inten -- 264.7785 1.6241 3.4893 Raman Activ -- 0.8065 2.9380 1.2101 Depolar (P) -- 0.7499 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 0.00 0.00 0.12 0.00 0.00 0.30 2 6 0.00 0.00 0.00 0.00 0.00 0.25 0.00 0.00 0.14 3 6 0.00 0.00 0.02 0.00 0.00 0.06 0.00 0.00 0.19 4 1 0.00 0.00 0.00 0.00 0.00 0.38 0.00 0.00 0.13 5 6 0.00 0.00 0.00 0.00 0.00 0.12 0.00 0.00 -0.22 6 6 0.00 0.00 0.01 0.00 0.00 -0.21 0.00 0.00 0.22 7 1 0.00 0.00 -0.01 0.00 0.00 0.20 0.00 0.00 -0.50 8 6 0.00 0.00 0.00 0.00 0.00 -0.20 0.00 0.00 -0.14 9 1 0.00 0.00 0.00 0.00 0.00 -0.40 0.00 0.00 0.24 10 1 0.00 0.00 0.00 0.00 0.00 -0.41 0.00 0.00 -0.34 11 17 0.00 0.00 0.00 0.00 0.00 -0.15 0.00 0.00 -0.06 12 7 0.00 0.00 -0.14 0.00 0.00 0.23 0.00 0.00 -0.19 13 1 0.00 0.00 0.67 0.00 0.00 0.43 0.00 0.00 -0.15 14 1 0.00 0.00 0.73 0.00 0.00 0.23 0.00 0.00 -0.48 4 5 6 A A A Frequencies -- 263.0272 374.3795 404.3397 Red. masses -- 6.4781 6.3550 1.0285 Frc consts -- 0.2641 0.5248 0.0991 IR Inten -- 2.2005 3.7284 1.1675 Raman Activ -- 1.4518 3.1879 0.9217 Depolar (P) -- 0.7159 0.3661 0.7500 Depolar (U) -- 0.8344 0.5360 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.15 0.00 0.07 -0.15 0.00 0.00 0.00 -0.04 2 6 0.10 0.13 0.00 -0.16 -0.02 0.00 0.00 0.00 -0.01 3 6 -0.02 0.14 0.00 -0.02 -0.16 0.00 0.00 0.00 -0.02 4 1 0.18 0.16 0.00 -0.36 -0.12 0.00 0.00 0.00 -0.01 5 6 0.10 0.00 0.00 -0.18 0.14 0.00 0.00 0.00 0.01 6 6 -0.05 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.01 7 1 0.18 -0.06 0.00 -0.21 0.17 0.00 0.00 0.00 0.03 8 6 0.02 -0.04 0.00 -0.15 0.15 0.00 0.00 0.00 0.01 9 1 -0.12 -0.03 0.00 0.19 0.07 0.00 0.00 0.00 0.11 10 1 0.01 -0.10 0.00 -0.14 0.24 0.00 0.00 0.00 0.06 11 17 0.03 -0.27 0.00 0.28 0.01 0.00 0.00 0.00 0.00 12 7 -0.23 0.31 0.00 -0.24 -0.02 0.00 0.00 0.00 0.01 13 1 -0.20 0.53 0.00 -0.21 0.24 0.00 0.00 0.00 0.74 14 1 -0.44 0.23 0.00 -0.49 -0.12 0.00 0.00 0.00 -0.66 7 8 9 A A A Frequencies -- 443.0390 467.9740 551.9859 Red. masses -- 3.3610 3.6999 3.7979 Frc consts -- 0.3887 0.4774 0.6818 IR Inten -- 2.4884 0.2948 2.6763 Raman Activ -- 0.0149 4.6804 0.2600 Depolar (P) -- 0.7500 0.3906 0.7499 Depolar (U) -- 0.8571 0.5618 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.29 0.01 -0.13 0.00 0.00 0.00 -0.13 2 6 0.00 0.00 -0.21 -0.04 -0.13 0.00 0.00 0.00 -0.17 3 6 0.00 0.00 0.12 0.17 -0.09 0.00 0.00 0.00 0.26 4 1 0.00 0.00 -0.61 -0.07 -0.15 0.00 0.00 0.00 -0.35 5 6 0.00 0.00 0.04 -0.01 -0.01 0.00 0.00 0.00 0.27 6 6 0.00 0.00 -0.21 0.23 -0.04 0.00 0.00 0.00 0.11 7 1 0.00 0.00 -0.03 -0.13 0.08 0.00 0.00 0.00 0.40 8 6 0.00 0.00 0.15 0.16 0.06 0.00 0.00 0.00 -0.22 9 1 0.00 0.00 -0.57 0.30 -0.01 0.00 0.00 0.00 -0.16 10 1 0.00 0.00 0.21 0.18 0.19 0.00 0.00 0.00 -0.63 11 17 0.00 0.00 -0.02 -0.12 0.05 0.00 0.00 0.00 0.02 12 7 0.00 0.00 -0.03 -0.11 0.13 0.00 0.00 0.00 -0.08 13 1 0.00 0.00 0.09 -0.07 0.56 0.00 0.00 0.00 -0.13 14 1 0.00 0.00 -0.19 -0.52 -0.03 0.00 0.00 0.00 -0.17 10 11 12 A A A Frequencies -- 567.5027 688.0544 717.3893 Red. masses -- 6.8276 6.5252 3.8631 Frc consts -- 1.2956 1.8201 1.1714 IR Inten -- 2.4960 18.6886 0.0246 Raman Activ -- 9.6588 8.7336 0.6862 Depolar (P) -- 0.4140 0.1561 0.7500 Depolar (U) -- 0.5856 0.2701 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.06 0.00 0.28 0.08 0.00 0.00 0.00 -0.27 2 6 0.25 -0.07 0.00 0.04 0.37 0.00 0.00 0.00 0.14 3 6 -0.18 -0.16 0.00 0.12 -0.17 0.00 0.00 0.00 0.32 4 1 0.14 -0.12 0.00 -0.07 0.32 0.00 0.00 0.00 0.28 5 6 0.32 0.24 0.00 0.02 0.14 0.00 0.00 0.00 -0.16 6 6 -0.09 0.23 0.00 0.10 -0.30 0.00 0.00 0.00 -0.10 7 1 0.24 0.29 0.00 0.36 -0.12 0.00 0.00 0.00 -0.24 8 6 0.10 0.17 0.00 -0.25 -0.02 0.00 0.00 0.00 0.18 9 1 0.08 0.30 0.00 0.33 -0.21 0.00 0.00 0.00 -0.76 10 1 0.06 -0.13 0.00 -0.23 0.12 0.00 0.00 0.00 -0.04 11 17 -0.08 -0.02 0.00 -0.11 0.02 0.00 0.00 0.00 0.01 12 7 -0.21 -0.24 0.00 -0.02 -0.12 0.00 0.00 0.00 -0.04 13 1 -0.21 -0.22 0.00 -0.01 0.01 0.00 0.00 0.00 -0.03 14 1 -0.23 -0.25 0.00 -0.14 -0.17 0.00 0.00 0.00 -0.14 13 14 15 A A A Frequencies -- 753.3820 842.1036 853.0285 Red. masses -- 1.2578 1.4609 5.1293 Frc consts -- 0.4206 0.6104 2.1990 IR Inten -- 52.8235 2.4884 5.7069 Raman Activ -- 2.1577 4.5870 12.8694 Depolar (P) -- 0.7500 0.7500 0.1209 Depolar (U) -- 0.8571 0.8571 0.2157 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.02 0.00 0.00 0.04 -0.09 0.16 0.00 2 6 0.00 0.00 -0.05 0.00 0.00 -0.07 -0.11 0.25 0.00 3 6 0.00 0.00 0.09 0.00 0.00 -0.09 -0.06 0.00 0.00 4 1 0.00 0.00 0.40 0.00 0.00 0.38 0.19 0.39 0.00 5 6 0.00 0.00 -0.08 0.00 0.00 -0.06 -0.12 -0.16 0.00 6 6 0.00 0.00 -0.05 0.00 0.00 0.14 0.14 0.03 0.00 7 1 0.00 0.00 0.72 0.00 0.00 0.40 -0.17 -0.11 0.00 8 6 0.00 0.00 -0.05 0.00 0.00 0.03 0.33 -0.02 0.00 9 1 0.00 0.00 0.28 0.00 0.00 -0.76 0.04 -0.02 0.00 10 1 0.00 0.00 0.47 0.00 0.00 -0.27 0.38 0.27 0.00 11 17 0.00 0.00 0.00 0.00 0.00 0.00 0.03 -0.01 0.00 12 7 0.00 0.00 -0.02 0.00 0.00 0.02 -0.17 -0.21 0.00 13 1 0.00 0.00 -0.05 0.00 0.00 0.07 -0.19 -0.33 0.00 14 1 0.00 0.00 -0.01 0.00 0.00 -0.02 -0.12 -0.19 0.00 16 17 18 A A A Frequencies -- 924.5431 961.5831 1026.6449 Red. masses -- 1.3203 1.2365 2.3978 Frc consts -- 0.6649 0.6736 1.4890 IR Inten -- 1.8470 0.0005 9.0724 Raman Activ -- 0.9696 0.2492 7.5691 Depolar (P) -- 0.7500 0.7500 0.1339 Depolar (U) -- 0.8571 0.8571 0.2362 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.02 0.00 0.00 0.01 -0.12 0.02 0.00 2 6 0.00 0.00 -0.13 0.00 0.00 0.04 0.01 -0.07 0.00 3 6 0.00 0.00 0.02 0.00 0.00 -0.01 -0.06 0.06 0.00 4 1 0.00 0.00 0.77 0.00 0.00 -0.29 -0.09 -0.11 0.00 5 6 0.00 0.00 0.06 0.00 0.00 -0.08 0.06 0.16 0.00 6 6 0.00 0.00 -0.06 0.00 0.00 -0.05 0.11 -0.22 0.00 7 1 0.00 0.00 -0.36 0.00 0.00 0.49 -0.08 0.27 0.00 8 6 0.00 0.00 0.07 0.00 0.00 0.11 0.03 0.01 0.00 9 1 0.00 0.00 0.31 0.00 0.00 0.35 0.10 -0.23 0.00 10 1 0.00 0.00 -0.38 0.00 0.00 -0.73 0.06 0.16 0.00 11 17 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 12 7 0.00 0.00 0.00 0.00 0.00 0.00 -0.08 0.05 0.00 13 1 0.00 0.00 -0.01 0.00 0.00 0.00 -0.15 -0.59 0.00 14 1 0.00 0.00 -0.01 0.00 0.00 0.01 0.49 0.28 0.00 19 20 21 A A A Frequencies -- 1069.3380 1076.9086 1167.8183 Red. masses -- 2.6099 2.0171 1.3307 Frc consts -- 1.7584 1.3783 1.0693 IR Inten -- 51.0272 18.7126 7.2233 Raman Activ -- 2.0458 16.8648 4.7457 Depolar (P) -- 0.6305 0.1226 0.7012 Depolar (U) -- 0.7734 0.2184 0.8243 Atom AN X Y Z X Y Z X Y Z 1 6 0.29 -0.11 0.00 -0.10 -0.01 0.00 -0.06 -0.04 0.00 2 6 -0.06 0.05 0.00 -0.11 0.07 0.00 -0.08 0.04 0.00 3 6 -0.04 0.00 0.00 0.02 -0.01 0.00 0.01 -0.01 0.00 4 1 -0.51 -0.16 0.00 -0.44 -0.05 0.00 -0.38 -0.08 0.00 5 6 -0.06 0.00 0.00 0.09 0.15 0.00 0.07 -0.03 0.00 6 6 -0.07 0.05 0.00 -0.06 -0.06 0.00 0.05 0.07 0.00 7 1 -0.18 0.09 0.00 0.05 0.20 0.00 0.57 -0.41 0.00 8 6 0.13 -0.05 0.00 0.11 -0.08 0.00 -0.02 -0.02 0.00 9 1 -0.31 -0.06 0.00 -0.41 -0.21 0.00 0.40 0.21 0.00 10 1 0.12 -0.14 0.00 0.07 -0.44 0.00 -0.05 -0.22 0.00 11 17 -0.03 0.01 0.00 0.01 0.00 0.00 0.01 0.00 0.00 12 7 -0.04 0.07 0.00 0.07 -0.03 0.00 -0.03 0.03 0.00 13 1 -0.08 -0.36 0.00 0.11 0.36 0.00 -0.05 -0.16 0.00 14 1 0.43 0.26 0.00 -0.31 -0.18 0.00 0.16 0.11 0.00 22 23 24 A A A Frequencies -- 1193.5885 1304.4649 1356.9410 Red. masses -- 1.0922 1.7031 3.8600 Frc consts -- 0.9168 1.7074 4.1875 IR Inten -- 5.6968 2.0915 20.8453 Raman Activ -- 5.5173 1.5362 2.9636 Depolar (P) -- 0.7057 0.1287 0.6918 Depolar (U) -- 0.8275 0.2281 0.8178 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.06 -0.18 0.00 0.03 0.18 0.00 2 6 0.00 -0.02 0.00 -0.03 0.08 0.00 -0.18 -0.10 0.00 3 6 -0.01 0.01 0.00 0.00 -0.10 0.00 0.31 -0.07 0.00 4 1 -0.22 -0.12 0.00 0.70 0.41 0.00 0.20 0.06 0.00 5 6 0.03 -0.02 0.00 -0.01 0.05 0.00 0.13 -0.10 0.00 6 6 -0.03 -0.02 0.00 -0.01 0.02 0.00 -0.10 -0.02 0.00 7 1 0.38 -0.29 0.00 0.23 -0.12 0.00 -0.06 0.04 0.00 8 6 0.01 0.06 0.00 0.02 0.02 0.00 -0.03 0.19 0.00 9 1 -0.42 -0.19 0.00 -0.34 -0.12 0.00 -0.43 -0.15 0.00 10 1 0.10 0.69 0.00 0.02 -0.02 0.00 -0.13 -0.46 0.00 11 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 7 0.01 -0.01 0.00 0.00 0.07 0.00 -0.10 -0.02 0.00 13 1 0.01 0.04 0.00 -0.01 -0.07 0.00 -0.14 -0.44 0.00 14 1 -0.06 -0.04 0.00 0.21 0.16 0.00 0.18 0.08 0.00 25 26 27 A A A Frequencies -- 1365.9387 1498.3059 1543.9444 Red. masses -- 2.6083 2.4457 2.7458 Frc consts -- 2.8672 3.2348 3.8565 IR Inten -- 36.3193 11.2407 92.4511 Raman Activ -- 6.0361 1.0024 4.4873 Depolar (P) -- 0.2253 0.4275 0.7474 Depolar (U) -- 0.3677 0.5989 0.8554 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.06 0.00 -0.10 -0.11 0.00 0.10 -0.07 0.00 2 6 0.08 -0.03 0.00 0.06 0.13 0.00 -0.18 -0.08 0.00 3 6 0.09 0.20 0.00 0.16 0.00 0.00 0.07 0.22 0.00 4 1 0.01 -0.08 0.00 -0.28 0.00 0.00 0.48 0.21 0.00 5 6 -0.11 0.07 0.00 0.13 -0.06 0.00 0.06 0.10 0.00 6 6 0.18 0.09 0.00 -0.01 0.10 0.00 -0.12 -0.03 0.00 7 1 0.23 -0.20 0.00 -0.50 0.42 0.00 0.19 0.02 0.00 8 6 -0.08 -0.05 0.00 -0.10 -0.14 0.00 0.03 -0.12 0.00 9 1 -0.61 -0.23 0.00 -0.10 0.09 0.00 0.47 0.23 0.00 10 1 -0.15 -0.42 0.00 -0.02 0.53 0.00 0.11 0.37 0.00 11 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 7 -0.08 -0.09 0.00 -0.05 0.00 0.00 -0.02 -0.06 0.00 13 1 -0.10 -0.22 0.00 -0.08 -0.24 0.00 -0.03 -0.13 0.00 14 1 -0.21 -0.15 0.00 0.02 0.03 0.00 -0.25 -0.16 0.00 28 29 30 A A A Frequencies -- 1623.3910 1649.1180 1682.3226 Red. masses -- 5.8229 2.0246 2.0460 Frc consts -- 9.0414 3.2440 3.4117 IR Inten -- 0.6066 3.7687 240.8236 Raman Activ -- 4.3362 6.6553 27.1161 Depolar (P) -- 0.6993 0.7185 0.5908 Depolar (U) -- 0.8231 0.8362 0.7428 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.16 0.00 -0.04 -0.11 0.00 0.04 0.10 0.00 2 6 0.21 -0.06 0.00 0.10 0.07 0.00 -0.08 -0.05 0.00 3 6 0.27 -0.18 0.00 0.02 0.07 0.00 -0.08 -0.13 0.00 4 1 -0.10 -0.21 0.00 -0.14 -0.03 0.00 0.11 0.02 0.00 5 6 -0.30 0.23 0.00 -0.04 -0.06 0.00 0.03 0.04 0.00 6 6 -0.22 0.04 0.00 -0.11 -0.10 0.00 0.10 0.08 0.00 7 1 0.39 -0.29 0.00 -0.03 -0.07 0.00 0.03 0.04 0.00 8 6 0.13 -0.20 0.00 0.06 0.15 0.00 -0.04 -0.10 0.00 9 1 0.22 0.23 0.00 0.19 0.02 0.00 -0.16 -0.02 0.00 10 1 0.21 0.21 0.00 0.01 -0.20 0.00 -0.01 0.13 0.00 11 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 7 -0.04 0.03 0.00 0.05 0.06 0.00 0.08 0.11 0.00 13 1 -0.06 -0.21 0.00 -0.02 -0.62 0.00 -0.01 -0.67 0.00 14 1 0.14 0.10 0.00 -0.62 -0.22 0.00 -0.60 -0.18 0.00 31 32 33 A A A Frequencies -- 3175.7411 3196.2679 3208.8601 Red. masses -- 1.0873 1.0893 1.0915 Frc consts -- 6.4608 6.5565 6.6217 IR Inten -- 12.4837 11.6511 14.5676 Raman Activ -- 72.0955 99.6866 87.4928 Depolar (P) -- 0.4884 0.4734 0.4353 Depolar (U) -- 0.6562 0.6426 0.6065 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.01 -0.02 0.00 0.02 -0.05 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 -0.01 0.03 0.00 -0.08 0.19 0.00 -0.26 0.60 0.00 5 6 0.00 0.01 0.00 0.03 0.04 0.00 0.03 0.04 0.00 6 6 0.03 -0.07 0.00 -0.01 0.03 0.00 0.00 -0.01 0.00 7 1 -0.06 -0.07 0.00 -0.34 -0.44 0.00 -0.32 -0.43 0.00 8 6 -0.03 0.01 0.00 -0.06 0.01 0.00 0.05 -0.01 0.00 9 1 -0.35 0.84 0.00 0.14 -0.33 0.00 -0.05 0.13 0.00 10 1 0.38 -0.06 0.00 0.71 -0.10 0.00 -0.51 0.08 0.00 11 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 35 36 A A A Frequencies -- 3222.1551 3635.2495 3752.3130 Red. masses -- 1.0965 1.0448 1.1049 Frc consts -- 6.7072 8.1352 9.1655 IR Inten -- 11.0846 70.9376 37.1498 Raman Activ -- 190.0435 125.8831 42.3465 Depolar (P) -- 0.1277 0.1609 0.7198 Depolar (U) -- 0.2265 0.2773 0.8371 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.03 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 -0.29 0.67 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.04 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.38 0.50 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.02 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.24 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 7 0.00 0.00 0.00 -0.03 -0.04 0.00 0.07 -0.05 0.00 13 1 0.00 0.00 0.00 0.72 -0.08 0.00 -0.68 0.07 0.00 14 1 0.00 0.00 0.00 -0.26 0.64 0.00 -0.27 0.67 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 17 and mass 34.96885 Atom 12 has atomic number 7 and mass 14.00307 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Molecular mass: 127.01888 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 616.716921182.557161799.27397 X 0.99924 0.03908 0.00049 Y -0.03908 0.99924 0.00018 Z -0.00048 -0.00020 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.14044 0.07324 0.04814 Rotational constants (GHZ): 2.92637 1.52613 1.00304 1 imaginary frequencies ignored. Zero-point vibrational energy 280978.1 (Joules/Mol) 67.15537 (Kcal/Mol) Warning -- explicit consideration of 9 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 223.86 372.11 378.44 538.65 581.75 (Kelvin) 637.43 673.31 794.18 816.51 989.96 1032.16 1083.95 1211.60 1227.32 1330.21 1383.50 1477.11 1538.54 1549.43 1680.23 1717.31 1876.83 1952.33 1965.28 2155.73 2221.39 2335.69 2372.71 2420.48 4569.18 4598.71 4616.83 4635.96 5230.31 5398.74 Zero-point correction= 0.107019 (Hartree/Particle) Thermal correction to Energy= 0.113664 Thermal correction to Enthalpy= 0.114608 Thermal correction to Gibbs Free Energy= 0.075892 Sum of electronic and zero-point Energies= -747.090746 Sum of electronic and thermal Energies= -747.084100 Sum of electronic and thermal Enthalpies= -747.083156 Sum of electronic and thermal Free Energies= -747.121872 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 71.325 25.736 81.485 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.431 Rotational 0.889 2.981 28.664 Vibrational 69.548 19.775 12.391 Vibration 1 0.620 1.896 2.603 Vibration 2 0.667 1.748 1.671 Vibration 3 0.670 1.741 1.642 Vibration 4 0.746 1.525 1.062 Vibration 5 0.770 1.461 0.947 Vibration 6 0.803 1.376 0.817 Vibration 7 0.825 1.321 0.743 Vibration 8 0.907 1.135 0.540 Vibration 9 0.923 1.102 0.509 Q Log10(Q) Ln(Q) Total Bot 0.123629D-34 -34.907880 -80.378365 Total V=0 0.207630D+15 14.317290 32.966779 Vib (Bot) 0.535813D-48 -48.270987 -111.148055 Vib (Bot) 1 0.130106D+01 0.114296 0.263177 Vib (Bot) 2 0.751516D+00 -0.124062 -0.285662 Vib (Bot) 3 0.737343D+00 -0.132331 -0.304702 Vib (Bot) 4 0.484836D+00 -0.314405 -0.723944 Vib (Bot) 5 0.439404D+00 -0.357136 -0.822336 Vib (Bot) 6 0.389248D+00 -0.409773 -0.943537 Vib (Bot) 7 0.361050D+00 -0.442433 -1.018740 Vib (Bot) 8 0.283763D+00 -0.547044 -1.259615 Vib (Bot) 9 0.271866D+00 -0.565645 -1.302445 Vib (V=0) 0.899878D+01 0.954184 2.197089 Vib (V=0) 1 0.189382D+01 0.277340 0.638599 Vib (V=0) 2 0.140265D+01 0.146949 0.338363 Vib (V=0) 3 0.139088D+01 0.143291 0.329940 Vib (V=0) 4 0.119647D+01 0.077901 0.179373 Vib (V=0) 5 0.116564D+01 0.066564 0.153270 Vib (V=0) 6 0.113365D+01 0.054480 0.125444 Vib (V=0) 7 0.111673D+01 0.047948 0.110405 Vib (V=0) 8 0.107491D+01 0.031372 0.072237 Vib (V=0) 9 0.106913D+01 0.029031 0.066847 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.562675D+08 7.750258 17.845628 Rotational 0.410062D+06 5.612849 12.924063 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000057746 0.000192762 0.000001675 2 6 -0.000074126 -0.000361650 0.000001918 3 6 0.000204754 -0.000180140 -0.000033033 4 1 0.000050838 0.000061379 0.000000266 5 6 0.000008419 0.000137061 -0.000000385 6 6 -0.000306986 0.000265736 0.000000452 7 1 0.000011372 0.000052644 0.000000026 8 6 -0.000037128 -0.000239991 0.000002370 9 1 0.000101055 -0.000008777 -0.000001035 10 1 0.000039781 0.000014747 -0.000000464 11 17 0.000066740 -0.000067701 -0.000001835 12 7 -0.000136446 0.000099702 0.000091847 13 1 0.000015728 0.000067480 -0.000030321 14 1 -0.000001747 -0.000033251 -0.000031483 ------------------------------------------------------------------- Cartesian Forces: Max 0.000361650 RMS 0.000116511 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 0.000058( 1) 0.000193( 15) 0.000002( 29) 2 C -0.000074( 2) -0.000362( 16) 0.000002( 30) 3 C 0.000205( 3) -0.000180( 17) -0.000033( 31) 4 H 0.000051( 4) 0.000061( 18) 0.000000( 32) 5 C 0.000008( 5) 0.000137( 19) 0.000000( 33) 6 C -0.000307( 6) 0.000266( 20) 0.000000( 34) 7 H 0.000011( 7) 0.000053( 21) 0.000000( 35) 8 C -0.000037( 8) -0.000240( 22) 0.000002( 36) 9 H 0.000101( 9) -0.000009( 23) -0.000001( 37) 10 H 0.000040( 10) 0.000015( 24) 0.000000( 38) 11 Cl 0.000067( 11) -0.000068( 25) -0.000002( 39) 12 N -0.000136( 12) 0.000100( 26) 0.000092( 40) 13 H 0.000016( 13) 0.000067( 27) -0.000030( 41) 14 H -0.000002( 14) -0.000033( 28) -0.000031( 42) ------------------------------------------------------------------------ Internal Forces: Max 0.000361650 RMS 0.000116511 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. Eigenvalues --- -0.01815 0.00550 0.00625 0.01195 0.01532 Eigenvalues --- 0.02308 0.02661 0.03551 0.05283 0.05469 Eigenvalues --- 0.05636 0.07115 0.07203 0.07712 0.09118 Eigenvalues --- 0.10160 0.12941 0.16808 0.16842 0.19440 Eigenvalues --- 0.20284 0.24327 0.25855 0.37731 0.39693 Eigenvalues --- 0.52072 0.62842 0.80346 0.83387 0.85651 Eigenvalues --- 1.06508 1.08811 1.21431 1.22108 1.26865 Eigenvalues --- 1.30653 Eigenvalue 1 out of range, new value = 0.018150 Eigenvector: 1 X1 -0.00020 Y1 0.00006 Z1 -0.02849 X2 -0.00010 Y2 -0.00002 Z2 0.00914 X3 -0.00008 Y3 -0.00001 Z3 0.02572 X4 -0.00005 Y4 0.00001 Z4 0.03069 X5 -0.00015 Y5 -0.00001 Z5 0.02518 X6 -0.00017 Y6 -0.00016 Z6 -0.07730 X7 -0.00011 Y7 -0.00001 Z7 0.07010 X8 -0.00009 Y8 0.00000 Z8 -0.04327 X9 -0.00011 Y9 -0.00012 Z9 -0.06332 X10 -0.00005 Y10 -0.00003 Z10 -0.04545 X11 0.00009 Y11 -0.00001 Z11 -0.05688 X12 -0.00086 Y12 0.00036 Z12 0.59485 X13 0.00200 Y13 0.00120 Z13 -0.53164 X14 0.00217 Y14 -0.00161 Z14 -0.58163 Angle between quadratic step and forces= 68.51 degrees. Linear search not attempted -- first point. TrRot= 0.000083 -0.000202 0.000171 0.000025 0.000117 0.000025 MatCor failed. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 0.10668 0.00006 0.00000 0.00025 0.00038 0.10706 Y1 -0.99384 0.00019 0.00000 0.00013 -0.00006 -0.99390 Z1 0.00035 0.00000 0.00000 -0.00052 -0.00036 -0.00001 X2 2.73491 -0.00007 0.00000 0.00018 0.00031 2.73522 Y2 -0.99782 -0.00036 0.00000 -0.00101 -0.00107 -0.99890 Z2 -0.00082 0.00000 0.00000 0.00029 0.00014 -0.00068 X3 -1.30171 0.00020 0.00000 -0.00001 0.00000 -1.30171 Y3 1.26825 -0.00018 0.00000 0.00002 -0.00025 1.26800 Z3 0.00032 -0.00003 0.00000 -0.00035 -0.00003 0.00029 X4 3.72463 0.00005 0.00000 0.00104 0.00126 3.72590 Y4 -2.79412 0.00006 0.00000 -0.00038 -0.00039 -2.79451 Z4 -0.00078 0.00000 0.00000 0.00080 0.00054 -0.00024 X5 4.06045 0.00001 0.00000 -0.00042 -0.00040 4.06005 Y5 1.27939 0.00014 0.00000 -0.00032 -0.00031 1.27908 Z5 -0.00209 0.00000 0.00000 0.00058 0.00027 -0.00182 X6 0.08280 -0.00031 0.00000 -0.00089 -0.00098 0.08182 Y6 3.54500 0.00027 0.00000 0.00061 0.00042 3.54542 Z6 -0.00104 0.00000 0.00000 -0.00115 -0.00099 -0.00204 X7 6.11146 0.00001 0.00000 -0.00038 -0.00036 6.11110 Y7 1.27342 0.00005 0.00000 0.00127 0.00137 1.27479 Z7 -0.00301 0.00000 0.00000 0.00136 0.00082 -0.00219 X8 2.70952 -0.00004 0.00000 -0.00077 -0.00087 2.70865 Y8 3.54768 -0.00024 0.00000 -0.00082 -0.00088 3.54679 Z8 -0.00219 0.00000 0.00000 -0.00040 -0.00055 -0.00274 X9 -0.95305 0.00010 0.00000 0.00061 0.00043 -0.95262 Y9 5.32062 -0.00001 0.00000 0.00121 0.00096 5.32158 Z9 -0.00104 0.00000 0.00000 -0.00134 -0.00106 -0.00210 X10 3.70730 0.00004 0.00000 0.00014 -0.00004 3.70726 Y10 5.34234 0.00001 0.00000 -0.00117 -0.00119 5.34116 Z10 -0.00319 0.00000 0.00000 -0.00031 -0.00057 -0.00377 X11 -1.52767 0.00007 0.00000 0.00105 0.00133 -1.52634 Y11 -3.90982 -0.00007 0.00000 -0.00064 -0.00092 -3.91074 Z11 0.00180 0.00000 0.00000 -0.00082 -0.00047 0.00133 X12 -3.89268 -0.00014 0.00000 -0.00032 -0.00030 -3.89299 Y12 1.26981 0.00010 0.00000 0.00089 0.00049 1.27030 Z12 0.00227 0.00009 0.00000 0.00397 0.00459 0.00686 X13 -4.86816 0.00002 0.00000 -0.00114 -0.00104 -4.86920 Y13 -0.36267 0.00007 0.00000 0.00154 0.00109 -0.36158 Z13 -0.00206 -0.00003 0.00000 -0.00186 -0.00112 -0.00318 X14 -4.85891 0.00000 0.00000 0.00035 0.00029 -4.85862 Y14 2.90670 -0.00003 0.00000 0.00119 0.00074 2.90744 Z14 -0.00355 -0.00003 0.00000 -0.00195 -0.00121 -0.00476 Item Value Threshold Converged? Maximum Force 0.000362 0.000450 YES RMS Force 0.000117 0.000300 YES Maximum Displacement 0.004594 0.001800 NO RMS Displacement 0.001029 0.001200 YES Predicted change in Energy=-1.396458D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-UNK|Freq|RB3LYP|6-31G(d)|C6H6Cl1N1|PCUSER|18-Dec-2010|0||# B3 LYP/6-31G* POP=FULL GFPRINT FREQ=RAMAN||o-Chloroaniline||0,1|C,0.05645 2397,-0.5259167832,0.0001830633|C,1.4472528731,-0.5280261916,-0.000433 5704|C,-0.6888365114,0.6711300928,0.0001694653|H,1.9709914958,-1.47858 39599,-0.0004126184|C,2.148698095,0.6770264822,-0.001108601|C,0.043818 0117,1.8759357649,-0.000552209|H,3.2340462243,0.6738625485,-0.00159090 1|C,1.4338150059,1.8773487526,-0.0011600144|H,-0.5043302739,2.81554958 41,-0.0005511554|H,1.9618202483,2.8270454127,-0.0016900371|Cl,-0.80840 87933,-2.0689878744,0.0009548386|N,-2.0599195922,0.6719561535,0.001198 835|H,-2.5761175121,-0.191919176,-0.0010918234|H,-2.5712227786,1.53815 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File lengths (MBytes): RWF= 42 Int= 0 D2E= 0 Chk= 10 Scr= 1 Normal termination of Gaussian 03 at Sat Dec 18 21:19:36 2010.