Entering Gaussian System, Link 0=g03 Input=b0005.gjf Output=b0005.log Initial command: l1.exe .\gxx.inp b0005.log /scrdir=.\ Entering Link 1 = l1.exe PID= 4824. 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 16-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; ----------- Cyclohexane ----------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.30628 0.00068 -0.66822 C -1.30575 -0.0357 0.66831 C -0.04738 -0.02396 1.50282 C 1.18736 0.37498 0.67848 C 1.19699 -0.34291 -0.67854 C -0.04811 0.02259 -1.50283 H -2.25514 0.0122 -1.20391 H -2.25394 -0.07255 1.20404 H -0.17274 0.66221 2.35202 H 0.10401 -1.01905 1.95135 H 1.17251 1.46075 0.50937 H 2.1041 0.15548 1.23949 H 2.10744 -0.0988 -1.23962 H 1.21142 -1.42868 -0.50941 H 0.07644 1.0213 -1.95156 H -0.15506 -0.66686 -2.35189 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 -1.306278 0.000676 -0.668218 2 6 0 -1.305754 -0.035704 0.668306 3 6 0 -0.047380 -0.023960 1.502821 4 6 0 1.187359 0.374977 0.678477 5 6 0 1.196986 -0.342908 -0.678541 6 6 0 -0.048107 0.022586 -1.502825 7 1 0 -2.255138 0.012198 -1.203906 8 1 0 -2.253939 -0.072547 1.204044 9 1 0 -0.172742 0.662210 2.352023 10 1 0 0.104013 -1.019049 1.951351 11 1 0 1.172508 1.460749 0.509371 12 1 0 2.104102 0.155476 1.239491 13 1 0 2.107442 -0.098796 -1.239623 14 1 0 1.211418 -1.428682 -0.509414 15 1 0 0.076441 1.021297 -1.951561 16 1 0 -0.155065 -0.666863 -2.351892 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337020 0.000000 3 C 2.509750 1.509986 0.000000 4 C 2.858656 2.526732 1.537294 0.000000 5 C 2.526754 2.858685 2.531504 1.535235 0.000000 6 C 1.509981 2.509758 3.006007 2.531528 1.537298 7 H 1.089693 2.099715 3.493118 3.940274 3.509881 8 H 2.099712 1.089692 2.227226 3.509848 3.940318 9 H 3.293081 2.146090 1.098948 2.175576 3.474296 10 H 3.144980 2.144903 1.101953 2.176501 2.927130 11 H 3.108522 2.899382 2.163198 1.098962 2.159841 12 H 3.910756 3.462647 2.174952 1.096967 2.179471 13 H 3.462641 3.910765 3.488532 2.179477 1.096966 14 H 2.899496 3.108628 2.758062 2.159826 1.098963 15 H 2.144889 3.145063 3.611184 2.927280 2.176524 16 H 2.146079 3.293029 3.909441 3.474286 2.175567 6 7 8 9 10 6 C 0.000000 7 H 2.227206 0.000000 8 H 3.493121 2.409441 0.000000 9 H 3.909540 4.171753 2.487791 0.000000 10 H 3.611022 4.072433 2.648447 1.750360 0.000000 11 H 2.758106 4.096630 3.817605 2.417173 3.061108 12 H 3.488548 4.999370 4.364147 2.584284 2.426234 13 H 2.174948 4.364138 4.999385 4.321838 3.878519 14 H 2.163203 3.817782 4.096797 3.804674 2.729379 15 H 1.101952 2.648307 4.072470 4.325722 4.404145 16 H 1.098951 2.487831 4.171710 4.888104 4.325396 11 12 13 14 15 11 H 0.000000 12 H 1.762010 0.000000 13 H 2.522947 2.492122 0.000000 14 H 3.064025 2.522918 1.762005 0.000000 15 H 2.729592 3.878643 2.426197 3.061104 0.000000 16 H 3.804735 4.321818 2.584334 2.417098 1.750355 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 -0.666063 1.306131 -0.057103 2 6 0 0.666073 1.306136 0.057076 3 6 0 1.498909 0.047743 0.110826 4 6 0 0.698274 -1.192264 -0.318874 5 6 0 -0.698262 -1.192297 0.318806 6 6 0 -1.498922 0.047753 -0.110734 7 1 0 -1.199457 2.254735 -0.112523 8 1 0 1.199467 2.254747 0.112356 9 1 0 2.386731 0.163911 -0.526328 10 1 0 1.888602 -0.090268 1.132292 11 1 0 0.592711 -1.191990 -1.412754 12 1 0 1.244862 -2.105962 -0.054802 13 1 0 -1.244856 -2.105964 0.054645 14 1 0 -0.592677 -1.192151 1.412684 15 1 0 -1.888816 -0.090199 -1.132130 16 1 0 -2.386625 0.163928 0.526589 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7143304 4.5250721 2.5412907 Standard basis: 6-31G(d) (6D, 7F) AO basis set: Atom C1 Shell 1 S 6 bf 1 - 1 -1.258676158092 2.468229417835 -0.107909443744 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 -1.258676158092 2.468229417835 -0.107909443744 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 -1.258676158092 2.468229417835 -0.107909443744 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -1.258676158092 2.468229417835 -0.107909443744 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 1.258695022405 2.468239170191 0.107857485467 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 1.258695022405 2.468239170191 0.107857485467 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 1.258695022405 2.468239170191 0.107857485467 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 1.258695022405 2.468239170191 0.107857485467 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 2.832527432035 0.090220847250 0.209429912174 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 2.832527432035 0.090220847250 0.209429912174 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 2.832527432035 0.090220847250 0.209429912174 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 2.832527432035 0.090220847250 0.209429912174 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 1.319546897105 -2.253051851786 -0.602584731213 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 C4 Shell 14 SP 3 bf 47 - 50 1.319546897105 -2.253051851786 -0.602584731213 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 C4 Shell 15 SP 1 bf 51 - 54 1.319546897105 -2.253051851786 -0.602584731213 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 1.319546897105 -2.253051851786 -0.602584731213 0.8000000000D+00 0.1000000000D+01 Atom C5 Shell 17 S 6 bf 61 - 61 -1.319523393003 -2.253114632424 0.602455509252 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 18 SP 3 bf 62 - 65 -1.319523393003 -2.253114632424 0.602455509252 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 19 SP 1 bf 66 - 69 -1.319523393003 -2.253114632424 0.602455509252 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 20 D 1 bf 70 - 75 -1.319523393003 -2.253114632424 0.602455509252 0.8000000000D+00 0.1000000000D+01 Atom C6 Shell 21 S 6 bf 76 - 76 -2.832551390987 0.090240827951 -0.209257513652 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 22 SP 3 bf 77 - 80 -2.832551390987 0.090240827951 -0.209257513652 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 23 SP 1 bf 81 - 84 -2.832551390987 0.090240827951 -0.209257513652 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C6 Shell 24 D 1 bf 85 - 90 -2.832551390987 0.090240827951 -0.209257513652 0.8000000000D+00 0.1000000000D+01 Atom H7 Shell 25 S 3 bf 91 - 91 -2.266644997738 4.260830936879 -0.212637578964 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 26 S 1 bf 92 - 92 -2.266644997738 4.260830936879 -0.212637578964 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 27 S 3 bf 93 - 93 2.266664477983 4.260853858642 0.212321663460 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 28 S 1 bf 94 - 94 2.266664477983 4.260853858642 0.212321663460 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 29 S 3 bf 95 - 95 4.510267352618 0.309747086183 -0.994616549004 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 4.510267352618 0.309747086183 -0.994616549004 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 31 S 3 bf 97 - 97 3.568939739803 -0.170582111388 2.139721278689 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 3.568939739803 -0.170582111388 2.139721278689 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 33 S 3 bf 99 - 99 1.120061654610 -2.252534074780 -2.669718989025 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 34 S 1 bf 100 - 100 1.120061654610 -2.252534074780 -2.669718989025 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 35 S 3 bf 101 - 101 2.352447935608 -3.979690497805 -0.103560589984 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 36 S 1 bf 102 - 102 2.352447935608 -3.979690497805 -0.103560589984 0.1612777588D+00 0.1000000000D+01 Atom H13 Shell 37 S 3 bf 103 - 103 -2.352436515922 -3.979695978939 0.103263861174 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 38 S 1 bf 104 - 104 -2.352436515922 -3.979695978939 0.103263861174 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 39 S 3 bf 105 - 105 -1.119997598110 -2.252839675439 2.669586610160 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 40 S 1 bf 106 - 106 -1.119997598110 -2.252839675439 2.669586610160 0.1612777588D+00 0.1000000000D+01 Atom H15 Shell 41 S 3 bf 107 - 107 -3.569345647830 -0.170451612561 -2.139416191144 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H15 Shell 42 S 1 bf 108 - 108 -3.569345647830 -0.170451612561 -2.139416191144 0.1612777588D+00 0.1000000000D+01 Atom H16 Shell 43 S 3 bf 109 - 109 -4.510066857804 0.309779395107 0.995109174931 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H16 Shell 44 S 1 bf 110 - 110 -4.510066857804 0.309779395107 0.995109174931 0.1612777588D+00 0.1000000000D+01 There are 110 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. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 236.1491677905 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) 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) = -234.648294850 A.U. after 12 cycles Convg = 0.9558D-08 -V/T = 2.0103 S**2 = 0.0000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 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= 51 IRICut= 51 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. There are 51 degrees of freedom in the 1st order CPHF. 48 vectors were produced by pass 0. AX will form 48 AO Fock derivatives at one time. 48 vectors were produced by pass 1. 48 vectors were produced by pass 2. 48 vectors were produced by pass 3. 48 vectors were produced by pass 4. 20 vectors were produced by pass 5. 3 vectors were produced by pass 6. Inv2: IOpt= 1 Iter= 1 AM= 2.22D-15 Conv= 1.00D-12. Inverted reduced A of dimension 263 with in-core refinement. Isotropic polarizability for W= 0.000000 59.42 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.17979 -10.17979 -10.17648 -10.17627 -10.17486 Alpha occ. eigenvalues -- -10.17401 -0.82295 -0.73363 -0.73187 -0.61242 Alpha occ. eigenvalues -- -0.59194 -0.50412 -0.48521 -0.44100 -0.41970 Alpha occ. eigenvalues -- -0.39997 -0.38137 -0.37415 -0.37188 -0.32252 Alpha occ. eigenvalues -- -0.31090 -0.29926 -0.23347 Alpha virt. eigenvalues -- 0.03421 0.09209 0.13077 0.13700 0.14144 Alpha virt. eigenvalues -- 0.16813 0.16904 0.17230 0.18762 0.19563 Alpha virt. eigenvalues -- 0.20070 0.24037 0.24087 0.26095 0.26511 Alpha virt. eigenvalues -- 0.34493 0.44043 0.50300 0.52596 0.54493 Alpha virt. eigenvalues -- 0.56729 0.58096 0.59610 0.62307 0.63184 Alpha virt. eigenvalues -- 0.65797 0.67598 0.67855 0.72322 0.73304 Alpha virt. eigenvalues -- 0.78612 0.81915 0.83195 0.85704 0.86076 Alpha virt. eigenvalues -- 0.87101 0.89935 0.90840 0.91600 0.93453 Alpha virt. eigenvalues -- 0.95815 0.96276 0.96782 1.00767 1.10224 Alpha virt. eigenvalues -- 1.12367 1.19900 1.27334 1.43150 1.43583 Alpha virt. eigenvalues -- 1.47239 1.53238 1.63017 1.64309 1.69971 Alpha virt. eigenvalues -- 1.73188 1.82072 1.85095 1.90259 1.91601 Alpha virt. eigenvalues -- 1.94242 1.95880 1.97504 2.02515 2.10811 Alpha virt. eigenvalues -- 2.14627 2.17241 2.18080 2.28854 2.35823 Alpha virt. eigenvalues -- 2.36024 2.39020 2.40660 2.48342 2.52722 Alpha virt. eigenvalues -- 2.56661 2.58074 2.68209 2.69278 2.88617 Alpha virt. eigenvalues -- 3.01631 4.11989 4.19896 4.22273 4.41235 Alpha virt. eigenvalues -- 4.47969 4.59009 Molecular Orbital Coefficients 1 2 3 4 5 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -10.17979 -10.17979 -10.17648 -10.17627 -10.17486 1 1 C 1S 0.02141 0.00773 -0.00260 0.00091 0.70176 2 2S 0.00080 0.00022 -0.00025 0.00003 0.03450 3 2PX 0.00008 -0.00009 0.00001 -0.00003 -0.00026 4 2PY 0.00015 0.00003 0.00014 0.00000 -0.00008 5 2PZ -0.00001 -0.00001 0.00002 0.00006 -0.00002 6 3S 0.00508 0.00118 -0.00028 0.00113 -0.00681 7 3PX -0.00140 -0.00009 0.00006 0.00062 0.00077 8 3PY -0.00336 -0.00002 -0.00012 -0.00019 0.00061 9 3PZ -0.00004 0.00002 0.00002 0.00000 0.00003 10 4XX -0.00045 -0.00009 0.00003 0.00001 -0.00662 11 4YY -0.00049 -0.00012 0.00003 -0.00009 -0.00676 12 4ZZ -0.00037 -0.00018 -0.00006 -0.00003 -0.00685 13 4XY -0.00019 -0.00002 0.00000 0.00002 -0.00003 14 4XZ -0.00001 0.00001 0.00002 -0.00004 0.00002 15 4YZ -0.00002 0.00001 -0.00003 0.00004 0.00000 16 2 C 1S -0.00475 0.02227 -0.00260 -0.00092 0.70147 17 2S -0.00024 0.00079 -0.00025 -0.00003 0.03449 18 2PX 0.00012 -0.00002 -0.00001 -0.00003 0.00026 19 2PY -0.00006 0.00014 0.00014 0.00000 -0.00008 20 2PZ 0.00001 0.00001 -0.00002 0.00006 0.00002 21 3S -0.00168 0.00493 -0.00028 -0.00114 -0.00680 22 3PX -0.00067 0.00124 -0.00006 0.00062 -0.00077 23 3PY 0.00176 -0.00286 -0.00012 0.00019 0.00061 24 3PZ -0.00004 0.00002 -0.00002 0.00000 -0.00003 25 4XX 0.00016 -0.00043 0.00003 -0.00001 -0.00662 26 4YY 0.00016 -0.00048 0.00003 0.00009 -0.00676 27 4ZZ 0.00005 -0.00041 -0.00006 0.00003 -0.00685 28 4XY -0.00009 0.00018 0.00000 0.00002 0.00003 29 4XZ 0.00002 0.00000 0.00002 0.00004 0.00002 30 4YZ -0.00001 0.00001 0.00003 0.00004 0.00000 31 3 C 1S -0.27264 0.95415 -0.02123 -0.02143 -0.01741 32 2S -0.01376 0.04835 -0.00151 -0.00110 -0.00100 33 2PX 0.00002 -0.00007 0.00010 -0.00007 0.00016 34 2PY 0.00002 0.00004 0.00009 0.00000 -0.00017 35 2PZ 0.00001 0.00005 -0.00003 0.00010 0.00004 36 3S 0.00572 -0.02001 0.00482 0.00368 0.00227 37 3PX -0.00024 0.00184 -0.00133 -0.00077 -0.00089 38 3PY 0.00047 -0.00031 -0.00161 -0.00121 0.00083 39 3PZ -0.00005 0.00019 -0.00012 -0.00093 -0.00014 40 4XX 0.00241 -0.00861 0.00004 0.00009 0.00006 41 4YY 0.00251 -0.00861 -0.00013 0.00001 -0.00012 42 4ZZ 0.00243 -0.00845 0.00000 0.00018 0.00009 43 4XY -0.00003 0.00000 -0.00006 -0.00011 0.00010 44 4XZ -0.00001 -0.00006 -0.00004 0.00000 0.00000 45 4YZ 0.00001 -0.00004 -0.00005 -0.00008 0.00000 46 4 C 1S -0.00843 0.02875 0.70086 0.70290 0.00205 47 2S -0.00066 0.00112 0.03531 0.03568 0.00001 48 2PX 0.00016 0.00006 -0.00003 -0.00006 0.00001 49 2PY -0.00009 -0.00007 0.00012 0.00007 -0.00009 50 2PZ 0.00002 -0.00003 -0.00002 0.00004 0.00003 51 3S -0.00015 0.00424 -0.01108 -0.01754 -0.00018 52 3PX -0.00089 0.00107 -0.00113 0.00191 -0.00013 53 3PY 0.00016 0.00203 -0.00125 -0.00095 0.00019 54 3PZ -0.00025 0.00045 -0.00001 -0.00105 -0.00023 55 4XX 0.00008 -0.00053 -0.00653 -0.00609 -0.00001 56 4YY 0.00008 -0.00055 -0.00636 -0.00619 0.00000 57 4ZZ 0.00001 -0.00041 -0.00633 -0.00616 -0.00005 58 4XY -0.00001 -0.00012 -0.00008 -0.00004 0.00001 59 4XZ 0.00001 -0.00004 0.00014 -0.00005 0.00002 60 4YZ 0.00000 -0.00009 -0.00005 -0.00004 0.00001 61 5 C 1S 0.02886 0.00803 0.70276 -0.70101 0.00204 62 2S 0.00130 0.00003 0.03541 -0.03558 0.00001 63 2PX 0.00003 -0.00016 0.00003 -0.00006 -0.00001 64 2PY -0.00001 -0.00011 0.00012 -0.00007 -0.00009 65 2PZ 0.00004 0.00000 0.00002 0.00004 -0.00003 66 3S 0.00368 0.00211 -0.01113 0.01751 -0.00018 67 3PX -0.00138 0.00019 0.00113 0.00191 0.00013 68 3PY 0.00164 0.00121 -0.00125 0.00095 0.00018 69 3PZ -0.00051 -0.00003 0.00001 -0.00105 0.00023 70 4XX -0.00049 -0.00021 -0.00655 0.00607 -0.00001 71 4YY -0.00051 -0.00022 -0.00637 0.00618 0.00000 72 4ZZ -0.00035 -0.00021 -0.00635 0.00614 -0.00005 73 4XY 0.00010 0.00007 0.00008 -0.00003 -0.00001 74 4XZ -0.00004 -0.00001 0.00014 0.00005 0.00002 75 4YZ 0.00008 0.00005 0.00005 -0.00004 -0.00001 76 6 C 1S 0.95417 0.27260 -0.02128 0.02137 -0.01741 77 2S 0.04832 0.01387 -0.00151 0.00110 -0.00100 78 2PX 0.00007 0.00002 -0.00010 -0.00007 -0.00016 79 2PY 0.00003 0.00004 0.00009 0.00000 -0.00017 80 2PZ -0.00003 -0.00004 0.00003 0.00010 -0.00004 81 3S -0.02001 -0.00571 0.00483 -0.00367 0.00227 82 3PX -0.00169 -0.00076 0.00133 -0.00077 0.00089 83 3PY -0.00051 0.00024 -0.00161 0.00121 0.00083 84 3PZ -0.00019 -0.00006 0.00012 -0.00093 0.00014 85 4XX -0.00859 -0.00250 0.00004 -0.00009 0.00006 86 4YY -0.00864 -0.00242 -0.00013 -0.00001 -0.00012 87 4ZZ -0.00846 -0.00241 0.00000 -0.00018 0.00009 88 4XY -0.00002 0.00002 0.00006 -0.00011 -0.00010 89 4XZ -0.00005 -0.00004 -0.00004 0.00000 0.00000 90 4YZ 0.00004 0.00001 0.00005 -0.00008 0.00000 91 7 H 1S -0.00006 -0.00008 0.00001 0.00002 -0.00028 92 2S 0.00042 0.00004 0.00025 0.00000 0.00133 93 8 H 1S -0.00004 -0.00009 0.00001 -0.00002 -0.00028 94 2S -0.00019 0.00038 0.00025 0.00000 0.00133 95 9 H 1S -0.00003 0.00006 -0.00013 -0.00011 -0.00006 96 2S -0.00082 0.00251 0.00016 -0.00052 0.00018 97 10 H 1S 0.00000 0.00011 -0.00020 -0.00011 -0.00011 98 2S -0.00081 0.00279 -0.00039 0.00036 0.00031 99 11 H 1S -0.00007 -0.00024 -0.00004 0.00021 -0.00007 100 2S -0.00020 0.00009 0.00204 0.00208 -0.00006 101 12 H 1S 0.00003 -0.00013 -0.00009 0.00012 0.00003 102 2S 0.00054 0.00012 0.00169 0.00194 0.00025 103 13 H 1S -0.00013 -0.00004 -0.00009 -0.00012 0.00003 104 2S -0.00019 0.00053 0.00169 -0.00194 0.00025 105 14 H 1S -0.00017 -0.00019 -0.00003 -0.00021 -0.00007 106 2S 0.00018 -0.00012 0.00205 -0.00208 -0.00006 107 15 H 1S 0.00010 0.00006 -0.00020 0.00011 -0.00011 108 2S 0.00280 0.00079 -0.00039 -0.00037 0.00031 109 16 H 1S 0.00007 0.00001 -0.00013 0.00011 -0.00006 110 2S 0.00257 0.00063 0.00016 0.00052 0.00018 6 7 8 9 10 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -10.17401 -0.82295 -0.73363 -0.73187 -0.61242 1 1 C 1S -0.70191 -0.09170 -0.05262 -0.11719 0.05581 2 2S -0.03546 0.17466 0.10191 0.22810 -0.11163 3 2PX -0.00027 0.03338 -0.07132 0.07375 -0.13450 4 2PY 0.00017 -0.03913 -0.04382 0.01938 -0.09195 5 2PZ -0.00002 0.00367 -0.00394 0.00559 -0.01172 6 3S 0.01626 0.11454 0.07091 0.16935 -0.09265 7 3PX 0.00306 -0.00054 -0.01929 0.00433 -0.02423 8 3PY -0.00278 -0.00257 -0.00413 0.00917 -0.02774 9 3PZ 0.00030 0.00002 -0.00094 0.00038 -0.00192 10 4XX 0.00616 0.00335 -0.00302 0.00531 -0.00205 11 4YY 0.00643 0.00195 0.00670 -0.00339 0.00575 12 4ZZ 0.00659 -0.00972 -0.00524 -0.01149 0.00498 13 4XY -0.00004 0.00072 0.00541 -0.00206 0.00650 14 4XZ -0.00005 0.00122 0.00017 0.00175 -0.00078 15 4YZ -0.00001 -0.00016 0.00009 -0.00020 0.00069 16 2 C 1S 0.70220 -0.09170 0.05255 -0.11722 0.05581 17 2S 0.03547 0.17466 -0.10178 0.22816 -0.11163 18 2PX -0.00027 -0.03338 -0.07135 -0.07372 0.13449 19 2PY -0.00017 -0.03913 0.04383 0.01935 -0.09195 20 2PZ -0.00002 -0.00367 -0.00394 -0.00559 0.01173 21 3S -0.01626 0.11454 -0.07082 0.16939 -0.09265 22 3PX 0.00306 0.00054 -0.01929 -0.00432 0.02423 23 3PY 0.00278 -0.00257 0.00414 0.00916 -0.02774 24 3PZ 0.00030 -0.00002 -0.00094 -0.00038 0.00193 25 4XX -0.00617 0.00335 0.00303 0.00531 -0.00205 26 4YY -0.00643 0.00195 -0.00670 -0.00339 0.00575 27 4ZZ -0.00659 -0.00972 0.00524 -0.01149 0.00498 28 4XY -0.00004 -0.00072 0.00541 0.00205 -0.00650 29 4XZ 0.00005 0.00122 -0.00017 0.00175 -0.00077 30 4YZ -0.00001 0.00016 0.00009 0.00020 -0.00069 31 3 C 1S -0.01518 -0.08892 0.12652 -0.00098 -0.10415 32 2S -0.00095 0.16639 -0.24399 0.00073 0.21090 33 2PX 0.00008 -0.04197 0.00465 -0.00362 0.07664 34 2PY -0.00006 0.00087 -0.00070 0.08636 0.01460 35 2PZ 0.00004 -0.00762 0.00659 0.00850 0.01609 36 3S 0.00442 0.12996 -0.20972 0.00676 0.19752 37 3PX -0.00186 -0.00765 -0.00413 -0.00339 0.03766 38 3PY 0.00078 -0.00057 -0.00021 0.01894 0.00796 39 3PZ -0.00036 0.00045 -0.00100 0.00248 0.00709 40 4XX -0.00001 0.00158 0.00137 0.00069 -0.00162 41 4YY -0.00020 0.00162 0.00074 0.00027 -0.00937 42 4ZZ 0.00009 -0.00288 0.00043 -0.00121 0.00490 43 4XY 0.00011 -0.00025 -0.00039 -0.00987 0.00027 44 4XZ 0.00001 0.00097 0.00013 -0.00093 -0.00247 45 4YZ 0.00002 0.00063 -0.00007 -0.00223 -0.00237 46 4 C 1S 0.00049 -0.08961 0.06202 0.10365 0.05474 47 2S 0.00009 0.16698 -0.11868 -0.19932 -0.10994 48 2PX 0.00000 -0.01792 -0.06743 0.03672 0.08182 49 2PY -0.00008 0.03359 -0.03919 0.01915 0.07825 50 2PZ 0.00001 0.01848 -0.00309 -0.01423 0.00456 51 3S -0.00156 0.12731 -0.10266 -0.17132 -0.10142 52 3PX -0.00008 -0.00433 -0.01615 0.00562 0.02493 53 3PY -0.00022 0.00701 -0.00783 0.00812 0.02832 54 3PZ -0.00035 0.00075 0.00093 -0.00222 0.00695 55 4XX 0.00002 0.00118 0.00530 -0.00224 0.00018 56 4YY 0.00004 0.00078 -0.00507 0.00403 0.00548 57 4ZZ 0.00001 -0.00194 0.00102 -0.00015 -0.00192 58 4XY -0.00004 0.00046 -0.00424 0.00203 0.00650 59 4XZ 0.00002 -0.00108 -0.00433 0.00226 0.00411 60 4YZ -0.00001 0.00140 -0.00190 0.00121 0.00383 61 5 C 1S -0.00049 -0.08961 -0.06196 0.10369 0.05474 62 2S -0.00009 0.16697 0.11857 -0.19939 -0.10995 63 2PX 0.00000 0.01792 -0.06745 -0.03668 -0.08182 64 2PY 0.00008 0.03359 0.03920 0.01913 0.07826 65 2PZ 0.00001 -0.01847 -0.00307 0.01423 -0.00454 66 3S 0.00156 0.12731 0.10256 -0.17139 -0.10142 67 3PX -0.00008 0.00433 -0.01616 -0.00562 -0.02492 68 3PY 0.00022 0.00701 0.00784 0.00812 0.02832 69 3PZ -0.00035 -0.00075 0.00094 0.00222 -0.00695 70 4XX -0.00002 0.00118 -0.00531 -0.00224 0.00018 71 4YY -0.00004 0.00078 0.00507 0.00403 0.00548 72 4ZZ -0.00001 -0.00194 -0.00102 -0.00015 -0.00192 73 4XY -0.00004 -0.00046 -0.00424 -0.00203 -0.00650 74 4XZ -0.00002 -0.00108 0.00433 0.00226 0.00411 75 4YZ -0.00001 -0.00140 -0.00190 -0.00120 -0.00383 76 6 C 1S 0.01517 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0.00009 0.00012 0.00017 0.00000 0.00000 94 2S 0.00159 0.00192 0.00211 0.00002 -0.00001 95 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 96 2S 0.00012 0.00001 0.00000 0.00001 0.00000 97 10 H 1S 0.00001 0.00004 0.00000 0.00002 0.00000 98 2S 0.00026 0.00061 -0.00002 0.00018 0.00000 99 11 H 1S -0.00040 0.00018 -0.00031 -0.00010 0.00000 100 2S -0.00221 0.00061 -0.00135 0.00043 -0.00002 101 12 H 1S 0.00007 0.00006 0.00014 0.00000 0.00000 102 2S 0.00115 0.00105 0.00165 0.00001 -0.00001 103 13 H 1S -0.00242 -0.00007 -0.00240 -0.00002 0.00000 104 2S -0.00751 -0.00016 -0.01029 -0.00007 -0.00016 105 14 H 1S -0.00234 -0.00031 -0.00203 -0.00193 0.00000 106 2S -0.00834 -0.00187 -0.00492 -0.00811 -0.00013 107 15 H 1S 0.03039 0.00848 0.00112 0.05316 -0.00072 108 2S 0.00242 0.00823 0.00109 0.05499 -0.00158 109 16 H 1S 0.03204 0.03958 0.00064 0.02034 0.00306 110 2S 0.01014 0.03862 0.00079 0.02160 0.00379 86 87 88 89 90 86 4YY 0.00153 87 4ZZ -0.00023 0.00141 88 4XY 0.00000 0.00000 0.00096 89 4XZ 0.00000 0.00000 0.00000 0.00142 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00055 91 7 H 1S 0.00007 0.00000 -0.00001 0.00000 0.00000 92 2S 0.00051 0.00006 -0.00007 0.00000 0.00000 93 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 94 2S 0.00001 0.00000 0.00000 0.00000 0.00000 95 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 96 2S 0.00000 0.00000 0.00000 0.00000 0.00000 97 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 98 2S 0.00000 0.00000 0.00000 0.00000 0.00000 99 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S -0.00002 0.00006 -0.00002 0.00000 -0.00001 101 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S 0.00000 0.00000 0.00000 0.00000 0.00000 103 13 H 1S 0.00012 0.00000 -0.00001 0.00000 0.00000 104 2S 0.00085 -0.00017 -0.00005 0.00000 -0.00002 105 14 H 1S -0.00001 0.00004 0.00000 0.00003 0.00005 106 2S -0.00029 0.00071 -0.00004 0.00017 0.00014 107 15 H 1S -0.00106 0.00559 0.00002 0.00191 0.00020 108 2S -0.00242 0.00546 0.00001 0.00050 0.00004 109 16 H 1S -0.00103 -0.00001 0.00015 0.00368 0.00008 110 2S -0.00232 -0.00038 0.00003 0.00087 0.00001 91 92 93 94 95 91 7 H 1S 0.21724 92 2S 0.11705 0.16711 93 8 H 1S -0.00002 -0.00135 0.21724 94 2S -0.00135 -0.00719 0.11705 0.16710 95 9 H 1S 0.00000 0.00000 -0.00001 -0.00051 0.21485 96 2S 0.00000 -0.00015 -0.00055 -0.00217 0.11495 97 10 H 1S 0.00000 0.00000 0.00000 0.00008 -0.00046 98 2S 0.00000 -0.00020 0.00004 0.00122 -0.00787 99 11 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00002 100 2S 0.00000 -0.00007 0.00000 -0.00005 -0.00095 101 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S 0.00000 0.00001 0.00000 -0.00014 -0.00017 103 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 0.00000 -0.00014 0.00000 0.00001 0.00000 105 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 106 2S 0.00000 -0.00005 0.00000 -0.00007 0.00000 107 15 H 1S 0.00000 0.00008 0.00000 0.00000 0.00000 108 2S 0.00004 0.00122 0.00000 -0.00020 0.00000 109 16 H 1S -0.00001 -0.00051 0.00000 0.00000 0.00000 110 2S -0.00055 -0.00216 0.00000 -0.00015 0.00000 96 97 98 99 100 96 2S 0.16069 97 10 H 1S -0.00778 0.21420 98 2S -0.02438 0.11486 0.16300 99 11 H 1S -0.00080 0.00000 0.00041 0.21444 100 2S -0.00416 0.00041 0.00477 0.11497 0.16336 101 12 H 1S -0.00012 -0.00002 -0.00093 -0.00048 -0.00752 102 2S -0.00064 -0.00076 -0.00364 -0.00742 -0.02182 103 13 H 1S 0.00000 0.00000 0.00000 -0.00001 -0.00052 104 2S -0.00014 0.00000 -0.00014 -0.00046 -0.00270 105 14 H 1S 0.00001 0.00000 0.00026 0.00000 0.00044 106 2S 0.00007 0.00022 0.00272 0.00044 0.00511 107 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00022 108 2S 0.00008 0.00000 -0.00006 0.00026 0.00272 109 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 110 2S -0.00001 0.00000 0.00008 0.00001 0.00007 101 102 103 104 105 101 12 H 1S 0.21554 102 2S 0.11589 0.16237 103 13 H 1S -0.00001 -0.00048 0.21554 104 2S -0.00048 -0.00224 0.11589 0.16237 105 14 H 1S -0.00001 -0.00046 -0.00048 -0.00742 0.21444 106 2S -0.00052 -0.00270 -0.00752 -0.02182 0.11497 107 15 H 1S 0.00000 0.00000 -0.00002 -0.00076 0.00000 108 2S 0.00000 -0.00014 -0.00093 -0.00364 0.00041 109 16 H 1S 0.00000 0.00000 0.00000 -0.00017 -0.00002 110 2S 0.00000 -0.00014 -0.00012 -0.00064 -0.00080 106 107 108 109 110 106 2S 0.16336 107 15 H 1S 0.00041 0.21420 108 2S 0.00477 0.11486 0.16300 109 16 H 1S -0.00095 -0.00046 -0.00787 0.21484 110 2S -0.00416 -0.00778 -0.02438 0.11495 0.16069 Gross orbital populations: 1 1 1 C 1S 1.99186 2 2S 0.70660 3 2PX 0.76392 4 2PY 0.71779 5 2PZ 0.57010 6 3S 0.51611 7 3PX 0.19173 8 3PY 0.20520 9 3PZ 0.43407 10 4XX 0.00225 11 4YY 0.00753 12 4ZZ -0.02419 13 4XY 0.01416 14 4XZ 0.00671 15 4YZ 0.00172 16 2 C 1S 1.99186 17 2S 0.70660 18 2PX 0.76392 19 2PY 0.71779 20 2PZ 0.57010 21 3S 0.51611 22 3PX 0.19174 23 3PY 0.20520 24 3PZ 0.43407 25 4XX 0.00225 26 4YY 0.00753 27 4ZZ -0.02419 28 4XY 0.01416 29 4XZ 0.00671 30 4YZ 0.00172 31 3 C 1S 1.99211 32 2S 0.68028 33 2PX 0.70778 34 2PY 0.69391 35 2PZ 0.71041 36 3S 0.59359 37 3PX 0.31115 38 3PY 0.25069 39 3PZ 0.32700 40 4XX 0.00123 41 4YY -0.00370 42 4ZZ 0.00548 43 4XY 0.00888 44 4XZ 0.01047 45 4YZ 0.00463 46 4 C 1S 1.99211 47 2S 0.67925 48 2PX 0.69402 49 2PY 0.70061 50 2PZ 0.70802 51 3S 0.59641 52 3PX 0.26087 53 3PY 0.29014 54 3PZ 0.31606 55 4XX -0.00365 56 4YY 0.00227 57 4ZZ 0.00756 58 4XY 0.01100 59 4XZ 0.00532 60 4YZ 0.00310 61 5 C 1S 1.99211 62 2S 0.67925 63 2PX 0.69402 64 2PY 0.70061 65 2PZ 0.70802 66 3S 0.59641 67 3PX 0.26087 68 3PY 0.29014 69 3PZ 0.31606 70 4XX -0.00365 71 4YY 0.00227 72 4ZZ 0.00756 73 4XY 0.01100 74 4XZ 0.00532 75 4YZ 0.00310 76 6 C 1S 1.99211 77 2S 0.68028 78 2PX 0.70778 79 2PY 0.69391 80 2PZ 0.71041 81 3S 0.59359 82 3PX 0.31115 83 3PY 0.25069 84 3PZ 0.32701 85 4XX 0.00123 86 4YY -0.00370 87 4ZZ 0.00548 88 4XY 0.00888 89 4XZ 0.01047 90 4YZ 0.00463 91 7 H 1S 0.53356 92 2S 0.34942 93 8 H 1S 0.53356 94 2S 0.34942 95 9 H 1S 0.52947 96 2S 0.33195 97 10 H 1S 0.52767 98 2S 0.33004 99 11 H 1S 0.53058 100 2S 0.33411 101 12 H 1S 0.53207 102 2S 0.33859 103 13 H 1S 0.53207 104 2S 0.33859 105 14 H 1S 0.53058 106 2S 0.33411 107 15 H 1S 0.52767 108 2S 0.33004 109 16 H 1S 0.52947 110 2S 0.33195 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.849042 0.713884 -0.035360 -0.014381 -0.038232 0.376691 2 C 0.713884 4.849052 0.376686 -0.038233 -0.014385 -0.035358 3 C -0.035360 0.376686 5.036094 0.373874 -0.038580 -0.029252 4 C -0.014381 -0.038233 0.373874 4.996644 0.376837 -0.038582 5 C -0.038232 -0.014385 -0.038580 0.376837 4.996657 0.373867 6 C 0.376691 -0.035358 -0.029252 -0.038582 0.373867 5.036092 7 H 0.361027 -0.040043 0.006577 -0.000159 0.004603 -0.055083 8 H -0.040042 0.361028 -0.055081 0.004602 -0.000159 0.006577 9 H 0.001910 -0.034219 0.368093 -0.034505 0.005282 0.000156 10 H -0.003103 -0.034916 0.361212 -0.031866 -0.005611 0.001106 11 H 0.000802 -0.002191 -0.039948 0.377952 -0.043722 -0.003851 12 H 0.000445 0.004197 -0.032388 0.368709 -0.033766 0.004582 13 H 0.004196 0.000445 0.004582 -0.033766 0.368709 -0.032387 14 H -0.002191 0.000801 -0.003853 -0.043722 0.377952 -0.039946 15 H -0.034917 -0.003101 0.001106 -0.005608 -0.031863 0.361212 16 H -0.034221 0.001908 0.000156 0.005282 -0.034507 0.368095 7 8 9 10 11 12 1 C 0.361027 -0.040042 0.001910 -0.003103 0.000802 0.000445 2 C -0.040043 0.361028 -0.034219 -0.034916 -0.002191 0.004197 3 C 0.006577 -0.055081 0.368093 0.361212 -0.039948 -0.032388 4 C -0.000159 0.004602 -0.034505 -0.031866 0.377952 0.368709 5 C 0.004603 -0.000159 0.005282 -0.005611 -0.043722 -0.033766 6 C -0.055083 0.006577 0.000156 0.001106 -0.003851 0.004582 7 H 0.618456 -0.009901 -0.000155 -0.000204 -0.000068 0.000010 8 H -0.009901 0.618452 -0.003235 0.001339 -0.000047 -0.000142 9 H -0.000155 -0.003235 0.605428 -0.040496 -0.005929 -0.000931 10 H -0.000204 0.001339 -0.040496 0.606919 0.005590 -0.005348 11 H -0.000068 -0.000047 -0.005929 0.005590 0.607741 -0.037235 12 H 0.000010 -0.000142 -0.000931 -0.005348 -0.037235 0.609695 13 H -0.000142 0.000010 -0.000140 -0.000140 -0.003681 -0.003206 14 H -0.000047 -0.000068 0.000076 0.003202 0.005996 -0.003682 15 H 0.001338 -0.000204 0.000087 -0.000058 0.003200 -0.000140 16 H -0.003234 -0.000155 -0.000005 0.000087 0.000076 -0.000140 13 14 15 16 1 C 0.004196 -0.002191 -0.034917 -0.034221 2 C 0.000445 0.000801 -0.003101 0.001908 3 C 0.004582 -0.003853 0.001106 0.000156 4 C -0.033766 -0.043722 -0.005608 0.005282 5 C 0.368709 0.377952 -0.031863 -0.034507 6 C -0.032387 -0.039946 0.361212 0.368095 7 H -0.000142 -0.000047 0.001338 -0.003234 8 H 0.000010 -0.000068 -0.000204 -0.000155 9 H -0.000140 0.000076 0.000087 -0.000005 10 H -0.000140 0.003202 -0.000058 0.000087 11 H -0.003681 0.005996 0.003200 0.000076 12 H -0.003206 -0.003682 -0.000140 -0.000140 13 H 0.609692 -0.037235 -0.005350 -0.000929 14 H -0.037235 0.607743 0.005590 -0.005931 15 H -0.005350 0.005590 0.606919 -0.040497 16 H -0.000929 -0.005931 -0.040497 0.605429 Mulliken atomic charges: 1 1 C -0.105550 2 C -0.105556 3 C -0.293919 4 C -0.263078 5 C -0.263080 6 C -0.293920 7 H 0.117024 8 H 0.117025 9 H 0.138582 10 H 0.142287 11 H 0.135316 12 H 0.129340 13 H 0.129342 14 H 0.135315 15 H 0.142287 16 H 0.138585 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.011474 2 C 0.011470 3 C -0.013050 4 C 0.001577 5 C 0.001577 6 C -0.013048 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.003471 2 C 0.003459 3 C 0.116067 4 C 0.113563 5 C 0.113563 6 C 0.116061 7 H -0.020126 8 H -0.020122 9 H -0.051466 10 H -0.056042 11 H -0.049956 12 H -0.055504 13 H -0.055503 14 H -0.049957 15 H -0.056042 16 H -0.051467 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.016655 2 C -0.016663 3 C 0.008558 4 C 0.008103 5 C 0.008104 6 C 0.008552 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 553.4571 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.2277 Z= 0.0000 Tot= 0.2277 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.7081 YY= -37.7127 ZZ= -38.8730 XY= 0.0000 XZ= 0.2508 YZ= -0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.0565 YY= 0.0519 ZZ= -1.1084 XY= 0.0000 XZ= 0.2508 YZ= -0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 2.1472 ZZZ= 0.0003 XYY= 0.0001 XXY= 1.5225 XXZ= -0.0002 XZZ= -0.0003 YZZ= -2.2371 YYZ= -0.0005 XYZ= -0.2365 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -346.5525 YYYY= -320.9380 ZZZZ= -78.2085 XXXY= 0.0002 XXXZ= -2.0145 YYYX= 0.0002 YYYZ= -0.0011 ZZZX= 1.1169 ZZZY= -0.0002 XXYY= -109.5694 XXZZ= -70.0267 YYZZ= -72.7905 XXYZ= -0.0002 YYXZ= 1.5206 ZZXY= -0.0001 N-N= 2.361491677905D+02 E-N=-1.014543160338D+03 KE= 2.322648149330D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A)--O -10.17979 15.88470 2 (A)--O -10.17979 15.88480 3 (A)--O -10.17648 15.88301 4 (A)--O -10.17627 15.88778 5 (A)--O -10.17486 15.87398 6 (A)--O -10.17401 15.88815 7 (A)--O -0.82295 1.35098 8 (A)--O -0.73363 1.40393 9 (A)--O -0.73187 1.51010 10 (A)--O -0.61242 1.41027 11 (A)--O -0.59194 1.34167 12 (A)--O -0.50412 1.16540 13 (A)--O -0.48521 0.92386 14 (A)--O -0.44100 1.03484 15 (A)--O -0.41970 0.97629 16 (A)--O -0.39997 1.28800 17 (A)--O -0.38137 1.24343 18 (A)--O -0.37415 1.06585 19 (A)--O -0.37188 1.18321 20 (A)--O -0.32252 1.11542 21 (A)--O -0.31090 1.35595 22 (A)--O -0.29926 1.33178 23 (A)--O -0.23347 1.12902 24 (A)--V 0.03421 1.29070 25 (A)--V 0.09209 0.91944 26 (A)--V 0.13077 0.86143 27 (A)--V 0.13700 0.93054 28 (A)--V 0.14144 0.94527 29 (A)--V 0.16813 1.20002 30 (A)--V 0.16904 1.13095 31 (A)--V 0.17230 1.11196 32 (A)--V 0.18762 1.10118 33 (A)--V 0.19563 1.06971 34 (A)--V 0.20070 1.15434 35 (A)--V 0.24037 1.39618 36 (A)--V 0.24087 1.48385 37 (A)--V 0.26095 1.43955 38 (A)--V 0.26511 1.52728 39 (A)--V 0.34493 1.62688 40 (A)--V 0.44043 1.53172 41 (A)--V 0.50300 1.58092 42 (A)--V 0.52596 1.85490 43 (A)--V 0.54493 1.77027 44 (A)--V 0.56729 1.68711 45 (A)--V 0.58096 1.91227 46 (A)--V 0.59610 2.02611 47 (A)--V 0.62307 2.51738 48 (A)--V 0.63184 2.36168 49 (A)--V 0.65797 2.32252 50 (A)--V 0.67598 2.42580 51 (A)--V 0.67855 2.33929 52 (A)--V 0.72322 2.17317 53 (A)--V 0.73304 2.59754 54 (A)--V 0.78612 2.33906 55 (A)--V 0.81915 2.19673 56 (A)--V 0.83195 2.82082 57 (A)--V 0.85704 2.72712 58 (A)--V 0.86076 2.55232 59 (A)--V 0.87101 2.61967 60 (A)--V 0.89935 2.74623 61 (A)--V 0.90840 2.37408 62 (A)--V 0.91600 2.39590 63 (A)--V 0.93453 2.56317 64 (A)--V 0.95815 2.53157 65 (A)--V 0.96276 2.75135 66 (A)--V 0.96782 2.68337 67 (A)--V 1.00767 2.08040 68 (A)--V 1.10224 2.02224 69 (A)--V 1.12367 2.26982 70 (A)--V 1.19900 2.34186 71 (A)--V 1.27334 2.41460 72 (A)--V 1.43150 2.50744 73 (A)--V 1.43583 2.57259 74 (A)--V 1.47239 2.52075 75 (A)--V 1.53238 2.64866 76 (A)--V 1.63017 2.80528 77 (A)--V 1.64309 2.70176 78 (A)--V 1.69971 2.73252 79 (A)--V 1.73188 3.05092 80 (A)--V 1.82072 3.06706 81 (A)--V 1.85095 3.13371 82 (A)--V 1.90259 3.25428 83 (A)--V 1.91601 3.19165 84 (A)--V 1.94242 3.19719 85 (A)--V 1.95880 3.31210 86 (A)--V 1.97504 3.23396 87 (A)--V 2.02515 3.42494 88 (A)--V 2.10811 3.32945 89 (A)--V 2.14627 3.60069 90 (A)--V 2.17241 3.56886 91 (A)--V 2.18080 3.54210 92 (A)--V 2.28854 3.62088 93 (A)--V 2.35823 3.69413 94 (A)--V 2.36024 3.75428 95 (A)--V 2.39020 3.77870 96 (A)--V 2.40660 3.77224 97 (A)--V 2.48342 3.78404 98 (A)--V 2.52722 3.96298 99 (A)--V 2.56661 4.09718 100 (A)--V 2.58074 4.12825 101 (A)--V 2.68209 4.26372 102 (A)--V 2.69278 4.33458 103 (A)--V 2.88617 4.71162 104 (A)--V 3.01631 4.72138 105 (A)--V 4.11989 10.16988 106 (A)--V 4.19896 10.25437 107 (A)--V 4.22273 10.27203 108 (A)--V 4.41235 10.26065 109 (A)--V 4.47969 10.48570 110 (A)--V 4.59009 10.37054 Total kinetic energy from orbitals= 2.322648149330D+02 Exact polarizability: 71.870 0.000 60.933 1.824 -0.001 45.459 Approx polarizability: 105.681 0.000 78.160 4.378 -0.001 67.285 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000082723 -0.000000662 -0.000018938 2 6 0.000084722 0.000004707 0.000018651 3 6 -0.000135394 -0.000043860 -0.000074860 4 6 -0.000016833 -0.000003677 -0.000025912 5 6 -0.000016982 0.000003221 0.000025585 6 6 -0.000135890 0.000037845 0.000073519 7 1 0.000004542 0.000008089 -0.000015665 8 1 0.000005160 -0.000009723 0.000016504 9 1 0.000028400 0.000025253 0.000011692 10 1 0.000009125 -0.000008162 0.000025770 11 1 0.000016224 0.000044288 0.000015545 12 1 0.000008783 -0.000003656 -0.000016087 13 1 0.000009176 0.000004004 0.000016226 14 1 0.000017025 -0.000043709 -0.000015875 15 1 0.000010284 0.000009089 -0.000024414 16 1 0.000028934 -0.000023046 -0.000011742 ------------------------------------------------------------------- Cartesian Forces: Max 0.000135890 RMS 0.000040537 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 0.000083( 1) -0.000001( 17) -0.000019( 33) 2 C 0.000085( 2) 0.000005( 18) 0.000019( 34) 3 C -0.000135( 3) -0.000044( 19) -0.000075( 35) 4 C -0.000017( 4) -0.000004( 20) -0.000026( 36) 5 C -0.000017( 5) 0.000003( 21) 0.000026( 37) 6 C -0.000136( 6) 0.000038( 22) 0.000074( 38) 7 H 0.000005( 7) 0.000008( 23) -0.000016( 39) 8 H 0.000005( 8) -0.000010( 24) 0.000017( 40) 9 H 0.000028( 9) 0.000025( 25) 0.000012( 41) 10 H 0.000009( 10) -0.000008( 26) 0.000026( 42) 11 H 0.000016( 11) 0.000044( 27) 0.000016( 43) 12 H 0.000009( 12) -0.000004( 28) -0.000016( 44) 13 H 0.000009( 13) 0.000004( 29) 0.000016( 45) 14 H 0.000017( 14) -0.000044( 30) -0.000016( 46) 15 H 0.000010( 15) 0.000009( 31) -0.000024( 47) 16 H 0.000029( 16) -0.000023( 32) -0.000012( 48) ------------------------------------------------------------------------ Internal Forces: Max 0.000135890 RMS 0.000040537 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. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 236.1491677905 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 The nuclear repulsion energy is now 236.1491677905 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) = -234.648423199 A.U. after 9 cycles Convg = 0.2899D-08 -V/T = 2.0103 S**2 = 0.0000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 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. 2 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 5.67D-16 Conv= 1.00D-12. Inverted reduced A of dimension 35 with in-core refinement. Isotropic polarizability for W= 0.000000 59.42 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -10.18285 -10.17789 -10.17675 -10.17495 -10.17489 Alpha occ. eigenvalues -- -10.17393 -0.82301 -0.73366 -0.73185 -0.61246 Alpha occ. eigenvalues -- -0.59192 -0.50415 -0.48525 -0.44118 -0.41961 Alpha occ. eigenvalues -- -0.39998 -0.38143 -0.37414 -0.37189 -0.32247 Alpha occ. eigenvalues -- -0.31085 -0.29922 -0.23347 Alpha virt. eigenvalues -- 0.03419 0.09171 0.13052 0.13701 0.14122 Alpha virt. eigenvalues -- 0.16701 0.17019 0.17245 0.18794 0.19453 Alpha virt. eigenvalues -- 0.20174 0.24023 0.24111 0.26093 0.26527 Alpha virt. eigenvalues -- 0.34495 0.44039 0.50299 0.52593 0.54489 Alpha virt. eigenvalues -- 0.56726 0.58088 0.59609 0.62314 0.63181 Alpha virt. eigenvalues -- 0.65792 0.67578 0.67879 0.72323 0.73312 Alpha virt. eigenvalues -- 0.78605 0.81908 0.83202 0.85693 0.86021 Alpha virt. eigenvalues -- 0.87147 0.89913 0.90872 0.91577 0.93446 Alpha virt. eigenvalues -- 0.95835 0.96172 0.96909 1.00766 1.10224 Alpha virt. eigenvalues -- 1.12367 1.19899 1.27334 1.43145 1.43585 Alpha virt. eigenvalues -- 1.47238 1.53238 1.63013 1.64309 1.69972 Alpha virt. eigenvalues -- 1.73187 1.82072 1.85093 1.90254 1.91601 Alpha virt. eigenvalues -- 1.94245 1.95879 1.97502 2.02515 2.10811 Alpha virt. eigenvalues -- 2.14627 2.17239 2.18080 2.28854 2.35804 Alpha virt. eigenvalues -- 2.36036 2.39008 2.40678 2.48341 2.52721 Alpha virt. eigenvalues -- 2.56662 2.58073 2.68204 2.69282 2.88617 Alpha virt. eigenvalues -- 3.01630 4.11985 4.19892 4.22275 4.41235 Alpha virt. eigenvalues -- 4.47966 4.59012 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.843622 0.713734 -0.034833 -0.014255 -0.038450 0.377354 2 C 0.713734 4.854838 0.375956 -0.038005 -0.014523 -0.035867 3 C -0.034833 0.375956 5.040076 0.373594 -0.038618 -0.029255 4 C -0.014255 -0.038005 0.373594 4.998286 0.376717 -0.038539 5 C -0.038450 -0.014523 -0.038618 0.376717 4.995410 0.374041 6 C 0.377354 -0.035867 -0.029255 -0.038539 0.374041 5.032580 7 H 0.362237 -0.040677 0.006581 -0.000161 0.004590 -0.053474 8 H -0.039390 0.359748 -0.056734 0.004615 -0.000156 0.006574 9 H 0.001840 -0.034811 0.365900 -0.034669 0.005324 0.000157 10 H -0.003230 -0.035212 0.359940 -0.031714 -0.005581 0.001109 11 H 0.000814 -0.002219 -0.040117 0.377731 -0.043080 -0.003822 12 H 0.000451 0.004230 -0.032987 0.367182 -0.033774 0.004585 13 H 0.004164 0.000440 0.004578 -0.033749 0.370153 -0.031796 14 H -0.002166 0.000788 -0.003880 -0.044365 0.378162 -0.039775 15 H -0.034629 -0.002975 0.001103 -0.005635 -0.032013 0.362416 16 H -0.033637 0.001975 0.000156 0.005240 -0.034330 0.370062 7 8 9 10 11 12 1 C 0.362237 -0.039390 0.001840 -0.003230 0.000814 0.000451 2 C -0.040677 0.359748 -0.034811 -0.035212 -0.002219 0.004230 3 C 0.006581 -0.056734 0.365900 0.359940 -0.040117 -0.032987 4 C -0.000161 0.004615 -0.034669 -0.031714 0.377731 0.367182 5 C 0.004590 -0.000156 0.005324 -0.005581 -0.043080 -0.033774 6 C -0.053474 0.006574 0.000157 0.001109 -0.003822 0.004585 7 H 0.610642 -0.009901 -0.000156 -0.000204 -0.000066 0.000010 8 H -0.009901 0.626391 -0.003231 0.001441 -0.000048 -0.000145 9 H -0.000156 -0.003231 0.619220 -0.042238 -0.006028 -0.000919 10 H -0.000204 0.001441 -0.042238 0.615015 0.005662 -0.005425 11 H -0.000066 -0.000048 -0.006028 0.005662 0.607962 -0.037768 12 H 0.000010 -0.000145 -0.000919 -0.005425 -0.037768 0.617674 13 H -0.000139 0.000010 -0.000141 -0.000139 -0.003666 -0.003206 14 H -0.000046 -0.000069 0.000080 0.003198 0.005997 -0.003697 15 H 0.001239 -0.000204 0.000088 -0.000058 0.003204 -0.000141 16 H -0.003236 -0.000154 -0.000005 0.000087 0.000072 -0.000139 13 14 15 16 1 C 0.004164 -0.002166 -0.034629 -0.033637 2 C 0.000440 0.000788 -0.002975 0.001975 3 C 0.004578 -0.003880 0.001103 0.000156 4 C -0.033749 -0.044365 -0.005635 0.005240 5 C 0.370153 0.378162 -0.032013 -0.034330 6 C -0.031796 -0.039775 0.362416 0.370062 7 H -0.000139 -0.000046 0.001239 -0.003236 8 H 0.000010 -0.000069 -0.000204 -0.000154 9 H -0.000141 0.000080 0.000088 -0.000005 10 H -0.000139 0.003198 -0.000058 0.000087 11 H -0.003666 0.005997 0.003204 0.000072 12 H -0.003206 -0.003697 -0.000141 -0.000139 13 H 0.601820 -0.036709 -0.005276 -0.000941 14 H -0.036709 0.607516 0.005519 -0.005832 15 H -0.005276 0.005519 0.598940 -0.038798 16 H -0.000941 -0.005832 -0.038798 0.591974 Mulliken atomic charges: 1 1 C -0.103626 2 C -0.107421 3 C -0.291459 4 C -0.262272 5 C -0.263872 6 C -0.296350 7 H 0.122763 8 H 0.111253 9 H 0.129587 10 H 0.137351 11 H 0.135371 12 H 0.124070 13 H 0.134598 14 H 0.135280 15 H 0.147220 16 H 0.147509 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.019137 2 C 0.003832 3 C -0.024521 4 C -0.002831 5 C 0.006005 6 C -0.001622 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.012403 2 C -0.005460 3 C 0.123853 4 C 0.115156 5 C 0.111993 6 C 0.108257 7 H -0.015275 8 H -0.024967 9 H -0.060811 10 H -0.062346 11 H -0.050416 12 H -0.060311 13 H -0.050702 14 H -0.049476 15 H -0.049731 16 H -0.042167 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.002872 2 C -0.030427 3 C 0.000696 4 C 0.004429 5 C 0.011815 6 C 0.016358 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 553.4593 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3452 Y= -0.2278 Z= -0.0088 Tot= 0.4137 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.7101 YY= -37.7132 ZZ= -38.8734 XY= -0.0537 XZ= 0.2510 YZ= -0.0042 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.0555 YY= 0.0523 ZZ= -1.1078 XY= -0.0537 XZ= 0.2510 YZ= -0.0042 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.9457 YYY= 2.1470 ZZZ= -0.0602 XYY= -0.7200 XXY= 1.5219 XXZ= 0.0453 XZZ= -0.3360 YZZ= -2.2373 YYZ= -0.0245 XYZ= -0.2363 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -346.5770 YYYY= -320.9446 ZZZZ= -78.2098 XXXY= -0.1567 XXXZ= -2.0111 YYYX= -0.2398 YYYZ= -0.0554 ZZZX= 1.1169 ZZZY= -0.0120 XXYY= -109.5739 XXZZ= -70.0301 YYZZ= -72.7909 XXYZ= -0.0012 YYXZ= 1.5205 ZZXY= -0.0226 N-N= 2.361491677905D+02 E-N=-1.014542932652D+03 KE= 2.322648006689D+02 Exact polarizability: 71.870 0.033 60.936 1.824 -0.015 45.458 Approx polarizability: 105.688 0.052 78.166 4.377 -0.022 67.287 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000178408 -0.000262210 -0.000085366 2 6 -0.000105006 0.000083355 -0.000089412 3 6 -0.000254231 0.000167345 0.000114999 4 6 -0.000141008 0.000058539 -0.000008485 5 6 -0.000091081 -0.000022332 -0.000007111 6 6 -0.000074591 0.000112600 0.000037435 7 1 0.000025569 -0.000131860 0.000003427 8 1 0.000069073 0.000128366 0.000024754 9 1 0.000293935 -0.000022343 -0.000268353 10 1 0.000058108 -0.000162519 0.000221990 11 1 0.000008341 0.000024498 -0.000045952 12 1 0.000084334 -0.000198531 0.000043392 13 1 0.000106291 0.000174575 0.000035462 14 1 -0.000027212 -0.000057293 0.000041320 15 1 -0.000007854 0.000141140 0.000192817 16 1 0.000233740 -0.000033331 -0.000210918 ------------------------------------------------------------------- Cartesian Forces: Max 0.000293935 RMS 0.000131245 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. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 236.1491677905 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 The nuclear repulsion energy is now 236.1491677905 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) = -234.648423141 A.U. after 9 cycles Convg = 0.2900D-08 -V/T = 2.0103 S**2 = 0.0000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 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. 2 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 5.17D-16 Conv= 1.00D-12. Inverted reduced A of dimension 35 with in-core refinement. Isotropic polarizability for W= 0.000000 59.42 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -10.18285 -10.17789 -10.17675 -10.17495 -10.17489 Alpha occ. eigenvalues -- -10.17393 -0.82301 -0.73366 -0.73185 -0.61246 Alpha occ. eigenvalues -- -0.59192 -0.50414 -0.48525 -0.44118 -0.41961 Alpha occ. eigenvalues -- -0.39998 -0.38143 -0.37414 -0.37189 -0.32247 Alpha occ. eigenvalues -- -0.31085 -0.29922 -0.23347 Alpha virt. eigenvalues -- 0.03419 0.09171 0.13052 0.13701 0.14122 Alpha virt. eigenvalues -- 0.16701 0.17019 0.17245 0.18794 0.19454 Alpha virt. eigenvalues -- 0.20173 0.24022 0.24112 0.26093 0.26527 Alpha virt. eigenvalues -- 0.34495 0.44039 0.50299 0.52593 0.54489 Alpha virt. eigenvalues -- 0.56726 0.58088 0.59609 0.62314 0.63181 Alpha virt. eigenvalues -- 0.65792 0.67577 0.67880 0.72323 0.73312 Alpha virt. eigenvalues -- 0.78605 0.81908 0.83201 0.85693 0.86021 Alpha virt. eigenvalues -- 0.87147 0.89913 0.90872 0.91577 0.93446 Alpha virt. eigenvalues -- 0.95835 0.96172 0.96909 1.00766 1.10224 Alpha virt. eigenvalues -- 1.12367 1.19899 1.27334 1.43144 1.43586 Alpha virt. eigenvalues -- 1.47238 1.53238 1.63013 1.64309 1.69972 Alpha virt. eigenvalues -- 1.73187 1.82072 1.85093 1.90254 1.91601 Alpha virt. eigenvalues -- 1.94245 1.95879 1.97502 2.02515 2.10811 Alpha virt. eigenvalues -- 2.14627 2.17239 2.18079 2.28854 2.35803 Alpha virt. eigenvalues -- 2.36037 2.39008 2.40677 2.48341 2.52721 Alpha virt. eigenvalues -- 2.56662 2.58073 2.68204 2.69282 2.88617 Alpha virt. eigenvalues -- 3.01630 4.11985 4.19892 4.22275 4.41235 Alpha virt. eigenvalues -- 4.47966 4.59012 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.854829 0.713734 -0.035869 -0.014519 -0.038004 0.375962 2 C 0.713734 4.843631 0.377349 -0.038451 -0.014259 -0.034831 3 C -0.035869 0.377349 5.032582 0.374048 -0.038537 -0.029255 4 C -0.014519 -0.038451 0.374048 4.995397 0.376717 -0.038621 5 C -0.038004 -0.014259 -0.038537 0.376717 4.998299 0.373586 6 C 0.375962 -0.034831 -0.029255 -0.038621 0.373586 5.040074 7 H 0.359747 -0.039391 0.006575 -0.000156 0.004616 -0.056736 8 H -0.040676 0.362238 -0.053472 0.004590 -0.000161 0.006581 9 H 0.001976 -0.033635 0.370060 -0.034328 0.005240 0.000156 10 H -0.002978 -0.034629 0.362416 -0.032016 -0.005638 0.001104 11 H 0.000788 -0.002166 -0.039778 0.378163 -0.044364 -0.003878 12 H 0.000440 0.004165 -0.031797 0.370153 -0.033750 0.004578 13 H 0.004229 0.000451 0.004585 -0.033773 0.367182 -0.032986 14 H -0.002218 0.000814 -0.003823 -0.043080 0.377730 -0.040115 15 H -0.035213 -0.003227 0.001108 -0.005578 -0.031711 0.359939 16 H -0.034813 0.001839 0.000156 0.005324 -0.034671 0.365902 7 8 9 10 11 12 1 C 0.359747 -0.040676 0.001976 -0.002978 0.000788 0.000440 2 C -0.039391 0.362238 -0.033635 -0.034629 -0.002166 0.004165 3 C 0.006575 -0.053472 0.370060 0.362416 -0.039778 -0.031797 4 C -0.000156 0.004590 -0.034328 -0.032016 0.378163 0.370153 5 C 0.004616 -0.000161 0.005240 -0.005638 -0.044364 -0.033750 6 C -0.056736 0.006581 0.000156 0.001104 -0.003878 0.004578 7 H 0.626395 -0.009901 -0.000154 -0.000204 -0.000069 0.000010 8 H -0.009901 0.610638 -0.003238 0.001240 -0.000046 -0.000139 9 H -0.000154 -0.003238 0.591972 -0.038797 -0.005830 -0.000943 10 H -0.000204 0.001240 -0.038797 0.598941 0.005520 -0.005274 11 H -0.000069 -0.000046 -0.005830 0.005520 0.607514 -0.036709 12 H 0.000010 -0.000139 -0.000943 -0.005274 -0.036709 0.601824 13 H -0.000145 0.000010 -0.000139 -0.000141 -0.003697 -0.003206 14 H -0.000048 -0.000066 0.000072 0.003206 0.005997 -0.003666 15 H 0.001439 -0.000204 0.000086 -0.000058 0.003196 -0.000139 16 H -0.003229 -0.000156 -0.000005 0.000088 0.000080 -0.000141 13 14 15 16 1 C 0.004229 -0.002218 -0.035213 -0.034813 2 C 0.000451 0.000814 -0.003227 0.001839 3 C 0.004585 -0.003823 0.001108 0.000156 4 C -0.033773 -0.043080 -0.005578 0.005324 5 C 0.367182 0.377730 -0.031711 -0.034671 6 C -0.032986 -0.040115 0.359939 0.365902 7 H -0.000145 -0.000048 0.001439 -0.003229 8 H 0.000010 -0.000066 -0.000204 -0.000156 9 H -0.000139 0.000072 0.000086 -0.000005 10 H -0.000141 0.003206 -0.000058 0.000088 11 H -0.003697 0.005997 0.003196 0.000080 12 H -0.003206 -0.003666 -0.000139 -0.000141 13 H 0.617670 -0.037768 -0.005427 -0.000917 14 H -0.037768 0.607964 0.005662 -0.006029 15 H -0.005427 0.005662 0.615018 -0.042239 16 H -0.000917 -0.006029 -0.042239 0.619220 Mulliken atomic charges: 1 1 C -0.107415 2 C -0.103631 3 C -0.296349 4 C -0.263870 5 C -0.262274 6 C -0.291460 7 H 0.111251 8 H 0.122764 9 H 0.147506 10 H 0.147219 11 H 0.135281 12 H 0.134595 13 H 0.124072 14 H 0.135370 15 H 0.137349 16 H 0.129591 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.003836 2 C 0.019133 3 C -0.001624 4 C 0.006006 5 C -0.002831 6 C -0.024520 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.005449 2 C 0.012391 3 C 0.108263 4 C 0.111993 5 C 0.115157 6 C 0.123848 7 H -0.024971 8 H -0.015271 9 H -0.042166 10 H -0.049733 11 H -0.049474 12 H -0.050703 13 H -0.060310 14 H -0.050417 15 H -0.062346 16 H -0.060812 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.030419 2 C -0.002880 3 C 0.016364 4 C 0.011815 5 C 0.004430 6 C 0.000690 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 553.4593 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3452 Y= -0.2278 Z= 0.0088 Tot= 0.4136 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.7101 YY= -37.7132 ZZ= -38.8734 XY= 0.0537 XZ= 0.2510 YZ= 0.0038 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.0555 YY= 0.0523 ZZ= -1.1078 XY= 0.0537 XZ= 0.2510 YZ= 0.0038 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.9457 YYY= 2.1470 ZZZ= 0.0608 XYY= 0.7201 XXY= 1.5219 XXZ= -0.0458 XZZ= 0.3355 YZZ= -2.2374 YYZ= 0.0235 XYZ= -0.2363 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -346.5768 YYYY= -320.9446 ZZZZ= -78.2098 XXXY= 0.1572 XXXZ= -2.0111 YYYX= 0.2402 YYYZ= 0.0531 ZZZX= 1.1169 ZZZY= 0.0116 XXYY= -109.5738 XXZZ= -70.0303 YYZZ= -72.7909 XXYZ= 0.0008 YYXZ= 1.5204 ZZXY= 0.0224 N-N= 2.361491677905D+02 E-N=-1.014542931891D+03 KE= 2.322648009107D+02 Exact polarizability: 71.870 -0.033 60.936 1.824 0.014 45.458 Approx polarizability: 105.688 -0.051 78.166 4.377 0.020 67.287 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000104911 0.000085430 0.000087585 2 6 0.000178159 -0.000264273 0.000083574 3 6 0.000073179 0.000113191 -0.000035222 4 6 0.000090739 -0.000022400 0.000007092 5 6 0.000140697 0.000058587 0.000008471 6 6 0.000252670 0.000166739 -0.000112631 7 1 -0.000068341 0.000128751 -0.000022985 8 1 -0.000024833 -0.000132232 -0.000001578 9 1 -0.000233767 -0.000033475 0.000209444 10 1 0.000009292 0.000142553 -0.000193347 11 1 0.000026893 -0.000057669 -0.000041465 12 1 -0.000106137 0.000175082 -0.000035549 13 1 -0.000084198 -0.000199014 -0.000043503 14 1 -0.000008664 0.000024881 0.000045793 15 1 -0.000056767 -0.000163890 -0.000222635 16 1 -0.000293835 -0.000022260 0.000266956 ------------------------------------------------------------------- Cartesian Forces: Max 0.000293835 RMS 0.000131161 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. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 236.1491677905 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 The nuclear repulsion energy is now 236.1491677905 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) = -234.648572947 A.U. after 8 cycles Convg = 0.5478D-08 -V/T = 2.0103 S**2 = 0.0000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 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. 2 vectors were produced by pass 10. 2 vectors were produced by pass 11. 1 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 4.73D-16 Conv= 1.00D-12. Inverted reduced A of dimension 35 with in-core refinement. Isotropic polarizability for W= 0.000000 59.43 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -10.17984 -10.17984 -10.17772 -10.17687 -10.17370 Alpha occ. eigenvalues -- -10.17349 -0.82298 -0.73358 -0.73206 -0.61262 Alpha occ. eigenvalues -- -0.59103 -0.50460 -0.48616 -0.44033 -0.41901 Alpha occ. eigenvalues -- -0.40077 -0.38097 -0.37397 -0.37155 -0.32039 Alpha occ. eigenvalues -- -0.30995 -0.29922 -0.23586 Alpha virt. eigenvalues -- 0.03180 0.09255 0.13267 0.13727 0.13805 Alpha virt. eigenvalues -- 0.16805 0.17132 0.17382 0.18720 0.19632 Alpha virt. eigenvalues -- 0.20251 0.24034 0.24049 0.26237 0.26589 Alpha virt. eigenvalues -- 0.34493 0.43882 0.50230 0.52615 0.54521 Alpha virt. eigenvalues -- 0.56906 0.58126 0.59399 0.62241 0.63170 Alpha virt. eigenvalues -- 0.65693 0.67680 0.67768 0.72314 0.73383 Alpha virt. eigenvalues -- 0.78616 0.81929 0.83072 0.85793 0.86109 Alpha virt. eigenvalues -- 0.86963 0.89858 0.90736 0.91720 0.93468 Alpha virt. eigenvalues -- 0.95810 0.96610 0.96877 1.00812 1.10367 Alpha virt. eigenvalues -- 1.11983 1.19896 1.27198 1.43066 1.43651 Alpha virt. eigenvalues -- 1.47317 1.53151 1.62992 1.64361 1.70109 Alpha virt. eigenvalues -- 1.73158 1.82082 1.85114 1.90296 1.91625 Alpha virt. eigenvalues -- 1.94243 1.95802 1.97507 2.02601 2.10707 Alpha virt. eigenvalues -- 2.14645 2.17244 2.18104 2.28897 2.35809 Alpha virt. eigenvalues -- 2.36097 2.39222 2.40727 2.48140 2.52730 Alpha virt. eigenvalues -- 2.56640 2.58015 2.68263 2.69386 2.88482 Alpha virt. eigenvalues -- 3.01447 4.11857 4.19957 4.22175 4.41279 Alpha virt. eigenvalues -- 4.48020 4.59048 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.853153 0.713837 -0.034767 -0.014626 -0.038160 0.375881 2 C 0.713837 4.853162 0.375876 -0.038162 -0.014630 -0.034765 3 C -0.034767 0.375876 5.036988 0.373745 -0.038782 -0.028977 4 C -0.014626 -0.038162 0.373745 4.993767 0.377309 -0.038784 5 C -0.038160 -0.014630 -0.038782 0.377309 4.993779 0.373738 6 C 0.375881 -0.034765 -0.028977 -0.038784 0.373738 5.036986 7 H 0.358918 -0.041867 0.006625 -0.000168 0.004648 -0.055379 8 H -0.041866 0.358919 -0.055377 0.004648 -0.000168 0.006625 9 H 0.001982 -0.034551 0.367800 -0.034302 0.005241 0.000160 10 H -0.003179 -0.035206 0.361542 -0.031435 -0.005429 0.001103 11 H 0.000760 -0.002217 -0.040404 0.378279 -0.043661 -0.003916 12 H 0.000454 0.004178 -0.032086 0.370908 -0.033072 0.004536 13 H 0.004177 0.000454 0.004536 -0.033071 0.370908 -0.032085 14 H -0.002217 0.000760 -0.003918 -0.043662 0.378279 -0.040402 15 H -0.035206 -0.003176 0.001102 -0.005426 -0.031432 0.361541 16 H -0.034554 0.001980 0.000160 0.005241 -0.034304 0.367802 7 8 9 10 11 12 1 C 0.358918 -0.041866 0.001982 -0.003179 0.000760 0.000454 2 C -0.041867 0.358919 -0.034551 -0.035206 -0.002217 0.004178 3 C 0.006625 -0.055377 0.367800 0.361542 -0.040404 -0.032086 4 C -0.000168 0.004648 -0.034302 -0.031435 0.378279 0.370908 5 C 0.004648 -0.000168 0.005241 -0.005429 -0.043661 -0.033072 6 C -0.055379 0.006625 0.000160 0.001103 -0.003916 0.004536 7 H 0.632365 -0.010218 -0.000158 -0.000208 -0.000070 0.000010 8 H -0.010218 0.632361 -0.003308 0.001371 -0.000050 -0.000143 9 H -0.000158 -0.003308 0.606595 -0.040311 -0.005886 -0.000921 10 H -0.000208 0.001371 -0.040311 0.605009 0.005566 -0.005328 11 H -0.000070 -0.000050 -0.005886 0.005566 0.605930 -0.036271 12 H 0.000010 -0.000143 -0.000921 -0.005328 -0.036271 0.596817 13 H -0.000143 0.000010 -0.000138 -0.000136 -0.003627 -0.003155 14 H -0.000050 -0.000070 0.000074 0.003236 0.005969 -0.003628 15 H 0.001369 -0.000208 0.000085 -0.000055 0.003234 -0.000136 16 H -0.003306 -0.000158 -0.000005 0.000085 0.000074 -0.000138 13 14 15 16 1 C 0.004177 -0.002217 -0.035206 -0.034554 2 C 0.000454 0.000760 -0.003176 0.001980 3 C 0.004536 -0.003918 0.001102 0.000160 4 C -0.033071 -0.043662 -0.005426 0.005241 5 C 0.370908 0.378279 -0.031432 -0.034304 6 C -0.032085 -0.040402 0.361541 0.367802 7 H -0.000143 -0.000050 0.001369 -0.003306 8 H 0.000010 -0.000070 -0.000208 -0.000158 9 H -0.000138 0.000074 0.000085 -0.000005 10 H -0.000136 0.003236 -0.000055 0.000085 11 H -0.003627 0.005969 0.003234 0.000074 12 H -0.003155 -0.003628 -0.000136 -0.000138 13 H 0.596814 -0.036271 -0.005330 -0.000919 14 H -0.036271 0.605931 0.005565 -0.005888 15 H -0.005330 0.005565 0.605010 -0.040312 16 H -0.000919 -0.005888 -0.040312 0.606595 Mulliken atomic charges: 1 1 C -0.104586 2 C -0.104592 3 C -0.294062 4 C -0.264263 5 C -0.264264 6 C -0.294063 7 H 0.107631 8 H 0.107633 9 H 0.137642 10 H 0.143375 11 H 0.136290 12 H 0.137974 13 H 0.137976 14 H 0.136290 15 H 0.143374 16 H 0.137646 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.003045 2 C 0.003041 3 C -0.013045 4 C 0.010002 5 C 0.010002 6 C -0.013044 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.006096 2 C 0.006084 3 C 0.113710 4 C 0.111186 5 C 0.111186 6 C 0.113705 7 H -0.028315 8 H -0.028311 9 H -0.051874 10 H -0.054631 11 H -0.048491 12 H -0.047674 13 H -0.047673 14 H -0.048492 15 H -0.054631 16 H -0.051875 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.022219 2 C -0.022227 3 C 0.007205 4 C 0.015021 5 C 0.015022 6 C 0.007199 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 553.4624 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.5204 Z= 0.0000 Tot= 0.5204 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.7093 YY= -37.7386 ZZ= -38.8531 XY= 0.0000 XZ= 0.2553 YZ= -0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.0577 YY= 0.0284 ZZ= -1.0861 XY= 0.0000 XZ= 0.2553 YZ= -0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.2653 ZZZ= 0.0003 XYY= 0.0001 XXY= 0.8951 XXZ= -0.0002 XZZ= -0.0002 YZZ= -2.4129 YYZ= -0.0005 XYZ= -0.2521 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -346.6303 YYYY= -321.4345 ZZZZ= -78.0970 XXXY= 0.0002 XXXZ= -1.9452 YYYX= 0.0002 YYYZ= -0.0010 ZZZX= 1.1306 ZZZY= -0.0002 XXYY= -109.6168 XXZZ= -69.9960 YYZZ= -72.7468 XXYZ= -0.0002 YYXZ= 1.4439 ZZXY= -0.0001 N-N= 2.361491677905D+02 E-N=-1.014546217664D+03 KE= 2.322652391533D+02 Exact polarizability: 71.902 0.000 60.971 1.811 -0.001 45.428 Approx polarizability: 105.749 0.000 78.199 4.362 -0.001 67.248 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000066294 -0.000331142 -0.000027576 2 6 0.000066103 -0.000333230 0.000025867 3 6 -0.000082626 0.000062028 0.000025270 4 6 -0.000014995 -0.000232571 -0.000027497 5 6 0.000014660 -0.000232497 0.000027491 6 6 0.000081193 0.000061407 -0.000022994 7 1 -0.000149717 0.000291464 -0.000028330 8 1 0.000150448 0.000291083 0.000030064 9 1 0.000058154 -0.000016710 -0.000029566 10 1 0.000004437 0.000021301 -0.000009078 11 1 0.000076243 -0.000062587 0.000013938 12 1 -0.000197211 0.000270428 -0.000072569 13 1 0.000197357 0.000269911 0.000072502 14 1 -0.000076576 -0.000062201 -0.000014130 15 1 -0.000003061 0.000019913 0.000008466 16 1 -0.000058116 -0.000016597 0.000028142 ------------------------------------------------------------------- Cartesian Forces: Max 0.000333230 RMS 0.000132590 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. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 236.1491677905 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 The nuclear repulsion energy is now 236.1491677905 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) = -234.648234354 A.U. after 8 cycles Convg = 0.5626D-08 -V/T = 2.0103 S**2 = 0.0000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 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. 2 vectors were produced by pass 10. 2 vectors were produced by pass 11. 1 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 4.81D-16 Conv= 1.00D-12. Inverted reduced A of dimension 35 with in-core refinement. Isotropic polarizability for W= 0.000000 59.41 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -10.17977 -10.17976 -10.17927 -10.17906 -10.17202 Alpha occ. eigenvalues -- -10.17117 -0.82306 -0.73373 -0.73165 -0.61221 Alpha occ. eigenvalues -- -0.59294 -0.50368 -0.48443 -0.44170 -0.42044 Alpha occ. eigenvalues -- -0.39921 -0.38168 -0.37455 -0.37209 -0.32464 Alpha occ. eigenvalues -- -0.31177 -0.29917 -0.23108 Alpha virt. eigenvalues -- 0.03655 0.09100 0.12872 0.13647 0.14493 Alpha virt. eigenvalues -- 0.16630 0.16684 0.17128 0.18899 0.19526 Alpha virt. eigenvalues -- 0.19907 0.24066 0.24135 0.25953 0.26442 Alpha virt. eigenvalues -- 0.34497 0.44203 0.50354 0.52565 0.54462 Alpha virt. eigenvalues -- 0.56553 0.58060 0.59823 0.62367 0.63206 Alpha virt. eigenvalues -- 0.65881 0.67519 0.67956 0.72337 0.73229 Alpha virt. eigenvalues -- 0.78609 0.81900 0.83320 0.85580 0.86013 Alpha virt. eigenvalues -- 0.87182 0.90094 0.90927 0.91476 0.93423 Alpha virt. eigenvalues -- 0.95848 0.95963 0.96711 1.00722 1.10082 Alpha virt. eigenvalues -- 1.12751 1.19905 1.27469 1.43229 1.43513 Alpha virt. eigenvalues -- 1.47160 1.53323 1.63042 1.64256 1.69834 Alpha virt. eigenvalues -- 1.73212 1.82059 1.85074 1.90218 1.91574 Alpha virt. eigenvalues -- 1.94238 1.95952 1.97503 2.02435 2.10914 Alpha virt. eigenvalues -- 2.14606 2.17236 2.18058 2.28809 2.35837 Alpha virt. eigenvalues -- 2.35945 2.38821 2.40594 2.48542 2.52703 Alpha virt. eigenvalues -- 2.56684 2.58139 2.68156 2.69168 2.88752 Alpha virt. eigenvalues -- 3.01814 4.12107 4.19842 4.22366 4.41187 Alpha virt. eigenvalues -- 4.47918 4.58973 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.845250 0.713968 -0.035968 -0.014150 -0.038281 0.377338 2 C 0.713968 4.845259 0.377332 -0.038282 -0.014154 -0.035966 3 C -0.035968 0.377332 5.035627 0.373785 -0.038365 -0.029539 4 C -0.014150 -0.038282 0.373785 4.999971 0.376308 -0.038367 5 C -0.038281 -0.014154 -0.038365 0.376308 4.999985 0.373776 6 C 0.377338 -0.035966 -0.029539 -0.038367 0.373776 5.035626 7 H 0.362924 -0.038278 0.006531 -0.000150 0.004558 -0.054777 8 H -0.038277 0.362925 -0.054776 0.004557 -0.000150 0.006531 9 H 0.001839 -0.033886 0.368372 -0.034707 0.005327 0.000152 10 H -0.003029 -0.034621 0.360849 -0.032291 -0.005802 0.001110 11 H 0.000844 -0.002165 -0.039490 0.377627 -0.043788 -0.003785 12 H 0.000437 0.004213 -0.032680 0.366293 -0.034473 0.004628 13 H 0.004213 0.000437 0.004628 -0.034472 0.366294 -0.032679 14 H -0.002164 0.000844 -0.003786 -0.043789 0.377626 -0.039488 15 H -0.034621 -0.003026 0.001110 -0.005798 -0.032288 0.360849 16 H -0.033889 0.001838 0.000152 0.005327 -0.034709 0.368374 7 8 9 10 11 12 1 C 0.362924 -0.038277 0.001839 -0.003029 0.000844 0.000437 2 C -0.038278 0.362925 -0.033886 -0.034621 -0.002165 0.004213 3 C 0.006531 -0.054776 0.368372 0.360849 -0.039490 -0.032680 4 C -0.000150 0.004557 -0.034707 -0.032291 0.377627 0.366293 5 C 0.004558 -0.000150 0.005327 -0.005802 -0.043788 -0.034473 6 C -0.054777 0.006531 0.000152 0.001110 -0.003785 0.004628 7 H 0.604917 -0.009597 -0.000152 -0.000200 -0.000066 0.000010 8 H -0.009597 0.604913 -0.003165 0.001309 -0.000044 -0.000141 9 H -0.000152 -0.003165 0.604268 -0.040690 -0.005974 -0.000942 10 H -0.000200 0.001309 -0.040690 0.608845 0.005616 -0.005366 11 H -0.000066 -0.000044 -0.005974 0.005616 0.609544 -0.038211 12 H 0.000010 -0.000141 -0.000942 -0.005366 -0.038211 0.622879 13 H -0.000141 0.000010 -0.000141 -0.000145 -0.003736 -0.003260 14 H -0.000044 -0.000066 0.000077 0.003167 0.006024 -0.003737 15 H 0.001308 -0.000200 0.000090 -0.000062 0.003165 -0.000145 16 H -0.003164 -0.000152 -0.000006 0.000090 0.000077 -0.000141 13 14 15 16 1 C 0.004213 -0.002164 -0.034621 -0.033889 2 C 0.000437 0.000844 -0.003026 0.001838 3 C 0.004628 -0.003786 0.001110 0.000152 4 C -0.034472 -0.043789 -0.005798 0.005327 5 C 0.366294 0.377626 -0.032288 -0.034709 6 C -0.032679 -0.039488 0.360849 0.368374 7 H -0.000141 -0.000044 0.001308 -0.003164 8 H 0.000010 -0.000066 -0.000200 -0.000152 9 H -0.000141 0.000077 0.000090 -0.000006 10 H -0.000145 0.003167 -0.000062 0.000090 11 H -0.003736 0.006024 0.003165 0.000077 12 H -0.003260 -0.003737 -0.000145 -0.000141 13 H 0.622875 -0.038211 -0.005368 -0.000941 14 H -0.038211 0.609548 0.005616 -0.005976 15 H -0.005368 0.005616 0.608845 -0.040691 16 H -0.000941 -0.005976 -0.040691 0.604269 Mulliken atomic charges: 1 1 C -0.106432 2 C -0.106438 3 C -0.293780 4 C -0.261862 5 C -0.261864 6 C -0.293781 7 H 0.126323 8 H 0.126325 9 H 0.139538 10 H 0.141217 11 H 0.134361 12 H 0.120636 13 H 0.120639 14 H 0.134359 15 H 0.141217 16 H 0.139542 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.019891 2 C 0.019887 3 C -0.013024 4 C -0.006865 5 C -0.006866 6 C -0.013022 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.000933 2 C 0.000922 3 C 0.118274 4 C 0.116024 5 C 0.116025 6 C 0.118268 7 H -0.012014 8 H -0.012010 9 H -0.050996 10 H -0.057413 11 H -0.051402 12 H -0.063400 13 H -0.063399 14 H -0.051404 15 H -0.057412 16 H -0.050997 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.011080 2 C -0.011088 3 C 0.009865 4 C 0.001222 5 C 0.001222 6 C 0.009859 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 553.4563 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0649 Z= 0.0000 Tot= 0.0649 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.7076 YY= -37.6921 ZZ= -38.8930 XY= 0.0000 XZ= 0.2461 YZ= -0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.0567 YY= 0.0721 ZZ= -1.1288 XY= 0.0000 XZ= 0.2461 YZ= -0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 4.0266 ZZZ= 0.0002 XYY= 0.0001 XXY= 2.1496 XXZ= -0.0002 XZZ= -0.0003 YZZ= -2.0617 YYZ= -0.0005 XYZ= -0.2209 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -346.4778 YYYY= -320.5039 ZZZZ= -78.3194 XXXY= 0.0002 XXXZ= -2.0846 YYYX= 0.0002 YYYZ= -0.0013 ZZZX= 1.1028 ZZZY= -0.0002 XXYY= -109.5384 XXZZ= -70.0577 YYZZ= -72.8370 XXYZ= -0.0002 YYXZ= 1.5961 ZZXY= -0.0001 N-N= 2.361491677905D+02 E-N=-1.014539630244D+03 KE= 2.322644026720D+02 Exact polarizability: 71.836 0.000 60.908 1.839 -0.001 45.488 Approx polarizability: 105.626 0.000 78.147 4.396 -0.001 67.322 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000033105 0.000153962 0.000030563 2 6 -0.000033265 0.000151912 -0.000032471 3 6 -0.000064760 0.000213948 0.000052981 4 6 -0.000051035 0.000274467 0.000022639 5 6 0.000050714 0.000274508 -0.000022666 6 6 0.000063222 0.000213377 -0.000050674 7 1 0.000108929 -0.000270890 0.000009454 8 1 -0.000108189 -0.000271265 -0.000007573 9 1 -0.000031180 -0.000039273 -0.000020960 10 1 0.000045826 -0.000042019 0.000031597 11 1 -0.000038492 0.000026768 -0.000101443 12 1 0.000173783 -0.000314794 0.000081969 13 1 -0.000173638 -0.000315265 -0.000082100 14 1 0.000038184 0.000027138 0.000101332 15 1 -0.000044416 -0.000043414 -0.000032156 16 1 0.000031213 -0.000039160 0.000019509 ------------------------------------------------------------------- Cartesian Forces: Max 0.000315265 RMS 0.000128797 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. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 236.1491677905 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 The nuclear repulsion energy is now 236.1491677905 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) = -234.648376019 A.U. after 9 cycles Convg = 0.2469D-08 -V/T = 2.0103 S**2 = 0.0000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 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. 2 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 6.15D-16 Conv= 1.00D-12. Inverted reduced A of dimension 35 with in-core refinement. Isotropic polarizability for W= 0.000000 59.42 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -10.17999 -10.17960 -10.17711 -10.17566 -10.17487 Alpha occ. eigenvalues -- -10.17401 -0.82296 -0.73366 -0.73186 -0.61243 Alpha occ. eigenvalues -- -0.59195 -0.50413 -0.48521 -0.44101 -0.41971 Alpha occ. eigenvalues -- -0.39998 -0.38138 -0.37416 -0.37187 -0.32252 Alpha occ. eigenvalues -- -0.31091 -0.29926 -0.23347 Alpha virt. eigenvalues -- 0.03419 0.09198 0.13067 0.13684 0.14155 Alpha virt. eigenvalues -- 0.16788 0.16907 0.17248 0.18752 0.19582 Alpha virt. eigenvalues -- 0.20079 0.24024 0.24100 0.26096 0.26514 Alpha virt. eigenvalues -- 0.34493 0.44042 0.50299 0.52594 0.54493 Alpha virt. eigenvalues -- 0.56728 0.58095 0.59608 0.62306 0.63186 Alpha virt. eigenvalues -- 0.65797 0.67597 0.67855 0.72321 0.73304 Alpha virt. eigenvalues -- 0.78612 0.81914 0.83194 0.85695 0.86081 Alpha virt. eigenvalues -- 0.87098 0.89926 0.90835 0.91607 0.93458 Alpha virt. eigenvalues -- 0.95811 0.96280 0.96787 1.00767 1.10224 Alpha virt. eigenvalues -- 1.12368 1.19899 1.27334 1.43150 1.43582 Alpha virt. eigenvalues -- 1.47238 1.53237 1.63015 1.64310 1.69970 Alpha virt. eigenvalues -- 1.73188 1.82072 1.85094 1.90258 1.91601 Alpha virt. eigenvalues -- 1.94241 1.95879 1.97503 2.02515 2.10811 Alpha virt. eigenvalues -- 2.14627 2.17240 2.18080 2.28854 2.35822 Alpha virt. eigenvalues -- 2.36023 2.39020 2.40659 2.48341 2.52722 Alpha virt. eigenvalues -- 2.56660 2.58073 2.68208 2.69277 2.88616 Alpha virt. eigenvalues -- 3.01630 4.11988 4.19895 4.22272 4.41235 Alpha virt. eigenvalues -- 4.47969 4.59008 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.848396 0.713867 -0.035272 -0.014241 -0.038168 0.376980 2 C 0.713867 4.849755 0.376385 -0.038289 -0.014534 -0.035443 3 C -0.035272 0.376385 5.037213 0.374088 -0.038794 -0.029254 4 C -0.014241 -0.038289 0.374088 4.994574 0.376816 -0.038358 5 C -0.038168 -0.014534 -0.038794 0.376816 4.998958 0.373641 6 C 0.376980 -0.035443 -0.029254 -0.038358 0.373641 5.035178 7 H 0.361189 -0.040114 0.006573 -0.000157 0.004617 -0.054910 8 H -0.039972 0.360867 -0.055252 0.004588 -0.000160 0.006582 9 H 0.001847 -0.033743 0.369588 -0.033906 0.005252 0.000144 10 H -0.003138 -0.035681 0.358824 -0.032368 -0.005725 0.001139 11 H 0.000765 -0.002212 -0.039320 0.380315 -0.043139 -0.003732 12 H 0.000440 0.004233 -0.032726 0.368179 -0.034164 0.004588 13 H 0.004160 0.000450 0.004577 -0.033370 0.369248 -0.032051 14 H -0.002169 0.000840 -0.003977 -0.044305 0.375361 -0.040579 15 H -0.034162 -0.003065 0.001074 -0.005498 -0.031365 0.363413 16 H -0.034702 0.001973 0.000168 0.005313 -0.035113 0.366544 7 8 9 10 11 12 1 C 0.361189 -0.039972 0.001847 -0.003138 0.000765 0.000440 2 C -0.040114 0.360867 -0.033743 -0.035681 -0.002212 0.004233 3 C 0.006573 -0.055252 0.369588 0.358824 -0.039320 -0.032726 4 C -0.000157 0.004588 -0.033906 -0.032368 0.380315 0.368179 5 C 0.004617 -0.000160 0.005252 -0.005725 -0.043139 -0.034164 6 C -0.054910 0.006582 0.000144 0.001139 -0.003732 0.004588 7 H 0.617521 -0.009900 -0.000154 -0.000207 -0.000066 0.000010 8 H -0.009900 0.619371 -0.003224 0.001397 -0.000044 -0.000142 9 H -0.000154 -0.003224 0.597975 -0.040908 -0.005824 -0.000940 10 H -0.000207 0.001397 -0.040908 0.619577 0.005582 -0.005411 11 H -0.000066 -0.000044 -0.005824 0.005582 0.594230 -0.036415 12 H 0.000010 -0.000142 -0.000940 -0.005411 -0.036415 0.612000 13 H -0.000142 0.000010 -0.000137 -0.000145 -0.003658 -0.003207 14 H -0.000050 -0.000070 0.000074 0.003324 0.005996 -0.003705 15 H 0.001281 -0.000202 0.000086 -0.000058 0.003083 -0.000136 16 H -0.003246 -0.000156 -0.000005 0.000089 0.000077 -0.000143 13 14 15 16 1 C 0.004160 -0.002169 -0.034162 -0.034702 2 C 0.000450 0.000840 -0.003065 0.001973 3 C 0.004577 -0.003977 0.001074 0.000168 4 C -0.033370 -0.044305 -0.005498 0.005313 5 C 0.369248 0.375361 -0.031365 -0.035113 6 C -0.032051 -0.040579 0.363413 0.366544 7 H -0.000142 -0.000050 0.001281 -0.003246 8 H 0.000010 -0.000070 -0.000202 -0.000156 9 H -0.000137 0.000074 0.000086 -0.000005 10 H -0.000145 0.003324 -0.000058 0.000089 11 H -0.003658 0.005996 0.003083 0.000077 12 H -0.003207 -0.003705 -0.000136 -0.000143 13 H 0.607371 -0.038060 -0.005289 -0.000920 14 H -0.038060 0.621563 0.005598 -0.006037 15 H -0.005289 0.005598 0.594514 -0.040081 16 H -0.000920 -0.006037 -0.040081 0.612956 Mulliken atomic charges: 1 1 C -0.105821 2 C -0.105289 3 C -0.293894 4 C -0.263381 5 C -0.262730 6 C -0.293883 7 H 0.117755 8 H 0.116308 9 H 0.143875 10 H 0.133709 11 H 0.144363 12 H 0.127538 13 H 0.131163 14 H 0.126196 15 H 0.150807 16 H 0.133282 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.011934 2 C 0.011019 3 C -0.016309 4 C 0.008521 5 C -0.005371 6 C -0.009794 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.004405 2 C 0.002524 3 C 0.117739 4 C 0.110984 5 C 0.116201 6 C 0.114343 7 H -0.019474 8 H -0.020747 9 H -0.047589 10 H -0.063166 11 H -0.042733 12 H -0.056283 13 H -0.054698 14 H -0.057240 15 H -0.048950 16 H -0.055316 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.015069 2 C -0.018223 3 C 0.006984 4 C 0.011967 5 C 0.004263 6 C 0.010077 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 553.4583 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0088 Y= -0.2276 Z= -0.2183 Tot= 0.3155 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.7085 YY= -37.7125 ZZ= -38.8745 XY= -0.0060 XZ= 0.2505 YZ= 0.0740 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.0566 YY= 0.0527 ZZ= -1.1093 XY= -0.0060 XZ= 0.2505 YZ= 0.0740 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0501 YYY= 2.1475 ZZZ= -0.6087 XYY= -0.0389 XXY= 1.5226 XXZ= -0.5249 XZZ= -0.0527 YZZ= -2.2361 YYZ= -0.3105 XYZ= -0.2366 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -346.5584 YYYY= -320.9357 ZZZZ= -78.2170 XXXY= 0.0773 XXXZ= -2.0162 YYYX= -0.0282 YYYZ= 0.1872 ZZZX= 1.1159 ZZZY= 0.3655 XXYY= -109.5690 XXZZ= -70.0304 YYZZ= -72.7924 XXYZ= 0.0565 YYXZ= 1.5208 ZZXY= -0.0856 N-N= 2.361491677905D+02 E-N=-1.014542948699D+03 KE= 2.322647898621D+02 Exact polarizability: 71.867 -0.014 60.932 1.825 -0.031 45.459 Approx polarizability: 105.683 -0.015 78.161 4.378 -0.023 67.289 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000057885 -0.000100354 0.000362874 2 6 -0.000018763 -0.000066198 0.000364123 3 6 -0.000053062 0.000158726 -0.000387644 4 6 -0.000065272 0.000065488 -0.000261404 5 6 -0.000016837 -0.000032274 -0.000287863 6 6 0.000109580 0.000114995 -0.000445938 7 1 0.000001644 -0.000031713 -0.000223313 8 1 0.000033287 0.000022724 -0.000202925 9 1 -0.000144918 -0.000059259 -0.000011176 10 1 0.000146383 -0.000054914 0.000283162 11 1 0.000071656 -0.000037505 0.000279567 12 1 0.000004723 -0.000047403 -0.000070399 13 1 0.000037464 0.000028455 -0.000075965 14 1 0.000036337 0.000003595 0.000394602 15 1 0.000091272 0.000033966 0.000239351 16 1 -0.000175608 0.000001670 0.000042949 ------------------------------------------------------------------- Cartesian Forces: Max 0.000445938 RMS 0.000172314 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. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 236.1491677905 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 The nuclear repulsion energy is now 236.1491677905 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) = -234.648376014 A.U. after 9 cycles Convg = 0.2469D-08 -V/T = 2.0103 S**2 = 0.0000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 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. 2 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 5.03D-16 Conv= 1.00D-12. Inverted reduced A of dimension 35 with in-core refinement. Isotropic polarizability for W= 0.000000 59.42 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -10.17999 -10.17960 -10.17711 -10.17566 -10.17487 Alpha occ. eigenvalues -- -10.17401 -0.82296 -0.73366 -0.73186 -0.61243 Alpha occ. eigenvalues -- -0.59195 -0.50413 -0.48521 -0.44101 -0.41971 Alpha occ. eigenvalues -- -0.39998 -0.38138 -0.37416 -0.37187 -0.32252 Alpha occ. eigenvalues -- -0.31091 -0.29926 -0.23347 Alpha virt. eigenvalues -- 0.03419 0.09198 0.13067 0.13684 0.14154 Alpha virt. eigenvalues -- 0.16788 0.16907 0.17248 0.18753 0.19581 Alpha virt. eigenvalues -- 0.20079 0.24025 0.24099 0.26096 0.26514 Alpha virt. eigenvalues -- 0.34493 0.44042 0.50299 0.52594 0.54493 Alpha virt. eigenvalues -- 0.56728 0.58095 0.59608 0.62306 0.63186 Alpha virt. eigenvalues -- 0.65797 0.67597 0.67855 0.72321 0.73304 Alpha virt. eigenvalues -- 0.78612 0.81914 0.83194 0.85695 0.86081 Alpha virt. eigenvalues -- 0.87098 0.89926 0.90835 0.91607 0.93458 Alpha virt. eigenvalues -- 0.95811 0.96280 0.96787 1.00768 1.10224 Alpha virt. eigenvalues -- 1.12368 1.19900 1.27334 1.43150 1.43582 Alpha virt. eigenvalues -- 1.47238 1.53237 1.63015 1.64310 1.69970 Alpha virt. eigenvalues -- 1.73188 1.82072 1.85094 1.90258 1.91601 Alpha virt. eigenvalues -- 1.94241 1.95879 1.97503 2.02515 2.10811 Alpha virt. eigenvalues -- 2.14627 2.17240 2.18080 2.28854 2.35823 Alpha virt. eigenvalues -- 2.36023 2.39020 2.40659 2.48341 2.52722 Alpha virt. eigenvalues -- 2.56660 2.58073 2.68208 2.69277 2.88616 Alpha virt. eigenvalues -- 3.01630 4.11988 4.19895 4.22272 4.41235 Alpha virt. eigenvalues -- 4.47969 4.59008 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.849746 0.713867 -0.035445 -0.014530 -0.038287 0.376390 2 C 0.713867 4.848405 0.376975 -0.038169 -0.014245 -0.035270 3 C -0.035445 0.376975 5.035179 0.373649 -0.038355 -0.029254 4 C -0.014530 -0.038169 0.373649 4.998946 0.376816 -0.038797 5 C -0.038287 -0.014245 -0.038355 0.376816 4.994587 0.374080 6 C 0.376390 -0.035270 -0.029254 -0.038797 0.374080 5.037211 7 H 0.360865 -0.039973 0.006582 -0.000160 0.004588 -0.055254 8 H -0.040114 0.361190 -0.054909 0.004617 -0.000157 0.006573 9 H 0.001974 -0.034699 0.366542 -0.035110 0.005313 0.000168 10 H -0.003067 -0.034161 0.363413 -0.031368 -0.005501 0.001074 11 H 0.000840 -0.002170 -0.040581 0.375361 -0.044305 -0.003975 12 H 0.000450 0.004161 -0.032052 0.369247 -0.033371 0.004577 13 H 0.004233 0.000440 0.004588 -0.034164 0.368179 -0.032725 14 H -0.002211 0.000765 -0.003734 -0.043140 0.380315 -0.039318 15 H -0.035682 -0.003136 0.001139 -0.005722 -0.032365 0.358824 16 H -0.033746 0.001845 0.000144 0.005252 -0.033908 0.369591 7 8 9 10 11 12 1 C 0.360865 -0.040114 0.001974 -0.003067 0.000840 0.000450 2 C -0.039973 0.361190 -0.034699 -0.034161 -0.002170 0.004161 3 C 0.006582 -0.054909 0.366542 0.363413 -0.040581 -0.032052 4 C -0.000160 0.004617 -0.035110 -0.031368 0.375361 0.369247 5 C 0.004588 -0.000157 0.005313 -0.005501 -0.044305 -0.033371 6 C -0.055254 0.006573 0.000168 0.001074 -0.003975 0.004577 7 H 0.619377 -0.009900 -0.000156 -0.000202 -0.000070 0.000010 8 H -0.009900 0.617519 -0.003248 0.001282 -0.000050 -0.000142 9 H -0.000156 -0.003248 0.612953 -0.040080 -0.006035 -0.000922 10 H -0.000202 0.001282 -0.040080 0.594513 0.005598 -0.005287 11 H -0.000070 -0.000050 -0.006035 0.005598 0.621562 -0.038060 12 H 0.000010 -0.000142 -0.000922 -0.005287 -0.038060 0.607376 13 H -0.000142 0.000010 -0.000143 -0.000136 -0.003704 -0.003207 14 H -0.000044 -0.000066 0.000077 0.003084 0.005996 -0.003659 15 H 0.001395 -0.000207 0.000089 -0.000058 0.003322 -0.000145 16 H -0.003222 -0.000154 -0.000005 0.000086 0.000074 -0.000137 13 14 15 16 1 C 0.004233 -0.002211 -0.035682 -0.033746 2 C 0.000440 0.000765 -0.003136 0.001845 3 C 0.004588 -0.003734 0.001139 0.000144 4 C -0.034164 -0.043140 -0.005722 0.005252 5 C 0.368179 0.380315 -0.032365 -0.033908 6 C -0.032725 -0.039318 0.358824 0.369591 7 H -0.000142 -0.000044 0.001395 -0.003222 8 H 0.000010 -0.000066 -0.000207 -0.000154 9 H -0.000143 0.000077 0.000089 -0.000005 10 H -0.000136 0.003084 -0.000058 0.000086 11 H -0.003704 0.005996 0.003322 0.000074 12 H -0.003207 -0.003659 -0.000145 -0.000137 13 H 0.611997 -0.036415 -0.005412 -0.000939 14 H -0.036415 0.594232 0.005581 -0.005826 15 H -0.005412 0.005581 0.619576 -0.040909 16 H -0.000939 -0.005826 -0.040909 0.597974 Mulliken atomic charges: 1 1 C -0.105283 2 C -0.105826 3 C -0.293882 4 C -0.262728 5 C -0.263382 6 C -0.293895 7 H 0.116305 8 H 0.117755 9 H 0.133280 10 H 0.150808 11 H 0.126197 12 H 0.131160 13 H 0.127540 14 H 0.144362 15 H 0.133709 16 H 0.143880 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.011022 2 C 0.011929 3 C -0.009794 4 C -0.005371 5 C 0.008519 6 C -0.016306 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.002537 2 C 0.004394 3 C 0.114348 4 C 0.116201 5 C 0.110985 6 C 0.117733 7 H -0.020752 8 H -0.019471 9 H -0.055314 10 H -0.048950 11 H -0.057238 12 H -0.054700 13 H -0.056283 14 H -0.042734 15 H -0.063165 16 H -0.047588 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.018215 2 C -0.015077 3 C 0.010084 4 C 0.004262 5 C 0.011967 6 C 0.006979 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 553.4584 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0087 Y= -0.2276 Z= 0.2183 Tot= 0.3155 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.7085 YY= -37.7125 ZZ= -38.8744 XY= 0.0060 XZ= 0.2505 YZ= -0.0743 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.0566 YY= 0.0526 ZZ= -1.1093 XY= 0.0060 XZ= 0.2505 YZ= -0.0743 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0500 YYY= 2.1474 ZZZ= 0.6092 XYY= 0.0390 XXY= 1.5226 XXZ= 0.5244 XZZ= 0.0522 YZZ= -2.2361 YYZ= 0.3095 XYZ= -0.2366 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -346.5586 YYYY= -320.9359 ZZZZ= -78.2170 XXXY= -0.0768 XXXZ= -2.0164 YYYX= 0.0286 YYYZ= -0.1895 ZZZX= 1.1159 ZZZY= -0.3659 XXYY= -109.5691 XXZZ= -70.0303 YYZZ= -72.7923 XXYZ= -0.0569 YYXZ= 1.5208 ZZXY= 0.0853 N-N= 2.361491677905D+02 E-N=-1.014542948211D+03 KE= 2.322647897705D+02 Exact polarizability: 71.867 0.014 60.933 1.825 0.029 45.459 Approx polarizability: 105.683 0.015 78.161 4.378 0.021 67.289 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000018604 -0.000064222 -0.000365925 2 6 0.000057702 -0.000102520 -0.000364691 3 6 -0.000111084 0.000115605 0.000448206 4 6 0.000016504 -0.000032334 0.000287842 5 6 0.000064951 0.000065547 0.000261393 6 6 0.000051596 0.000158135 0.000389952 7 1 -0.000032575 0.000023145 0.000204715 8 1 -0.000000889 -0.000032050 0.000225140 9 1 0.000175613 0.000001549 -0.000044314 10 1 -0.000089816 0.000035392 -0.000239991 11 1 -0.000036653 0.000003259 -0.000394757 12 1 -0.000037297 0.000028926 0.000075873 13 1 -0.000004600 -0.000047922 0.000070293 14 1 -0.000071981 -0.000037085 -0.000279718 15 1 -0.000145055 -0.000056271 -0.000283691 16 1 0.000144980 -0.000059153 0.000009672 ------------------------------------------------------------------- Cartesian Forces: Max 0.000448206 RMS 0.000172845 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= 3 J= 1 Difference= 4.2103313556D-04 Isotropic polarizability= 59.42 Bohr**3. 1 2 3 1 0.718672D+02 2 0.981979D-05 0.609353D+02 3 0.182442D+01 -0.677644D-03 0.454578D+02 Max difference between analytic and numerical dipole moments: I= 2 Difference= 9.9372096303D-06 Max difference between off-diagonal polar derivs: MXY= 2 1 M= 2 D= 4.3400629539D-04 Max difference in off-diagonal hyperpolarizabilities= 2.2875646887D-03 YXX Final packed hyperpolarizability: K= 1 block: 1 1 0.665528D-02 K= 2 block: 1 2 1 0.173486D+02 2 0.287701D-02 0.164846D+02 K= 3 block: 1 2 3 1 -0.533458D-02 2 -0.760000D+01 -0.693802D-02 3 -0.679781D-02 -0.158660D+02 0.805993D-02 Full mass-weighted force constant matrix: Low frequencies --- -25.7783 -0.0007 -0.0006 -0.0004 12.1540 17.6663 Low frequencies --- 165.9944 279.8093 397.7964 Diagonal vibrational polarizability: 1.0181314 0.5051407 2.4003203 Diagonal vibrational hyperpolarizability: 0.0014262 -1.7392509 -0.0039931 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 -- 165.9934 279.8037 397.7961 Red. masses -- 1.7621 1.8317 1.9469 Frc consts -- 0.0286 0.0845 0.1815 IR Inten -- 0.3233 0.0713 0.0035 Raman Activ -- 1.0925 1.0907 3.9624 Depolar (P) -- 0.7500 0.6840 0.6914 Depolar (U) -- 0.8571 0.8124 0.8176 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 0.09 0.01 -0.03 -0.09 -0.01 0.03 0.19 2 6 -0.02 0.00 0.09 -0.01 -0.03 0.09 0.01 0.03 -0.19 3 6 0.02 0.01 -0.14 -0.02 -0.04 0.05 -0.06 -0.02 0.04 4 6 -0.01 -0.04 0.06 -0.06 0.06 -0.13 -0.02 -0.01 -0.03 5 6 -0.01 0.04 0.06 0.06 0.06 0.13 0.02 -0.01 0.03 6 6 0.02 -0.01 -0.14 0.02 -0.04 -0.05 0.06 -0.02 -0.04 7 1 -0.03 0.01 0.27 0.01 -0.03 -0.16 -0.05 0.02 0.31 8 1 -0.03 -0.01 0.27 -0.01 -0.03 0.16 0.05 0.02 -0.31 9 1 -0.14 0.05 -0.37 0.03 0.01 0.12 0.15 -0.14 0.32 10 1 0.30 0.04 -0.24 -0.10 -0.18 0.06 -0.41 0.04 0.18 11 1 -0.04 -0.22 0.06 -0.26 0.32 -0.11 -0.06 0.05 -0.03 12 1 -0.01 -0.01 0.18 -0.04 -0.01 -0.43 0.01 -0.01 -0.09 13 1 -0.01 0.01 0.18 0.04 -0.01 0.43 -0.01 -0.01 0.09 14 1 -0.04 0.22 0.06 0.26 0.32 0.11 0.06 0.05 0.03 15 1 0.30 -0.04 -0.24 0.10 -0.18 -0.06 0.41 0.04 -0.18 16 1 -0.14 -0.05 -0.37 -0.03 0.01 -0.12 -0.15 -0.14 -0.32 4 5 6 A A A Frequencies -- 457.9512 502.0651 656.8591 Red. masses -- 2.3128 4.3825 1.3298 Frc consts -- 0.2858 0.6509 0.3380 IR Inten -- 1.1450 0.0201 19.7491 Raman Activ -- 1.0674 1.8832 7.1498 Depolar (P) -- 0.7500 0.7337 0.7500 Depolar (U) -- 0.8571 0.8464 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 -0.08 -0.01 -0.02 -0.19 0.11 -0.07 0.06 0.04 2 6 0.09 0.08 -0.01 0.02 -0.19 -0.11 -0.07 -0.06 0.04 3 6 0.04 0.08 0.00 0.26 -0.01 0.04 0.03 -0.04 0.04 4 6 -0.12 0.14 0.06 0.05 0.17 0.04 0.03 -0.02 0.00 5 6 -0.12 -0.14 0.06 -0.05 0.17 -0.04 0.03 0.02 0.00 6 6 0.04 -0.08 0.00 -0.26 -0.01 -0.04 0.03 0.04 0.04 7 1 0.03 -0.12 -0.09 0.15 -0.09 0.22 0.02 0.08 -0.52 8 1 0.03 0.12 -0.09 -0.15 -0.09 -0.22 0.02 -0.08 -0.52 9 1 -0.07 -0.06 -0.19 0.25 -0.04 0.03 -0.15 0.11 -0.18 10 1 0.22 0.09 -0.07 0.22 0.10 0.07 0.29 -0.06 -0.07 11 1 -0.30 0.37 0.07 0.10 0.31 0.04 -0.02 0.14 0.01 12 1 -0.03 0.10 -0.26 -0.17 0.02 -0.05 -0.01 -0.08 -0.15 13 1 -0.03 -0.10 -0.26 0.17 0.02 0.05 -0.01 0.08 -0.15 14 1 -0.30 -0.37 0.07 -0.10 0.31 -0.04 -0.02 -0.14 0.01 15 1 0.22 -0.09 -0.07 -0.22 0.10 -0.07 0.29 0.06 -0.07 16 1 -0.07 0.06 -0.19 -0.25 -0.04 -0.03 -0.15 -0.11 -0.18 7 8 9 A A A Frequencies -- 734.6549 828.7482 835.8526 Red. masses -- 1.6267 2.7397 1.5916 Frc consts -- 0.5173 1.1087 0.6551 IR Inten -- 7.6172 0.2523 0.7141 Raman Activ -- 3.9460 12.9666 2.5421 Depolar (P) -- 0.7500 0.0870 0.1522 Depolar (U) -- 0.8571 0.1600 0.2641 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.10 0.07 0.02 -0.13 -0.01 0.01 -0.01 0.05 2 6 0.07 0.10 0.07 -0.02 -0.13 0.01 -0.01 -0.01 -0.05 3 6 -0.03 0.05 0.01 -0.14 -0.02 -0.07 -0.09 -0.02 0.07 4 6 -0.04 -0.01 -0.06 -0.08 0.17 0.03 -0.05 0.01 0.09 5 6 -0.04 0.01 -0.06 0.08 0.17 -0.03 0.05 0.01 -0.09 6 6 -0.03 -0.05 0.01 0.14 -0.02 0.07 0.09 -0.02 -0.07 7 1 0.03 -0.15 -0.45 0.03 -0.14 -0.05 -0.06 -0.05 0.10 8 1 0.03 0.15 -0.45 -0.03 -0.14 0.05 0.06 -0.05 -0.10 9 1 -0.03 0.05 0.01 -0.07 -0.05 0.04 -0.33 -0.12 -0.28 10 1 -0.01 -0.14 -0.03 -0.26 -0.12 -0.03 0.28 0.17 -0.05 11 1 0.17 -0.30 -0.08 0.02 -0.21 0.03 -0.03 0.33 0.08 12 1 -0.05 0.09 0.30 -0.16 0.24 0.42 -0.02 -0.04 -0.18 13 1 -0.05 -0.09 0.30 0.16 0.24 -0.42 0.02 -0.04 0.18 14 1 0.17 0.30 -0.08 -0.02 -0.21 -0.03 0.03 0.33 -0.08 15 1 -0.01 0.14 -0.03 0.26 -0.12 0.03 -0.28 0.17 0.05 16 1 -0.03 -0.05 0.01 0.07 -0.05 -0.04 0.33 -0.12 0.28 10 11 12 A A A Frequencies -- 888.3482 916.1679 945.0052 Red. masses -- 2.4307 2.4551 1.3982 Frc consts -- 1.1302 1.2141 0.7357 IR Inten -- 3.9738 0.4953 3.3850 Raman Activ -- 1.6787 1.6791 0.4772 Depolar (P) -- 0.7500 0.3666 0.7500 Depolar (U) -- 0.8571 0.5365 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.10 -0.01 -0.05 0.15 -0.02 -0.01 -0.01 0.06 2 6 -0.07 0.10 -0.01 0.05 0.15 0.02 -0.01 0.01 0.06 3 6 0.17 0.00 0.04 0.09 -0.14 0.00 0.01 -0.01 -0.10 4 6 -0.06 -0.12 -0.03 -0.10 0.05 0.05 0.03 -0.02 0.05 5 6 -0.06 0.12 -0.03 0.10 0.05 -0.05 0.03 0.02 0.05 6 6 0.17 0.00 0.04 -0.09 -0.14 0.00 0.01 0.01 -0.10 7 1 -0.33 -0.25 0.07 -0.13 0.11 0.02 -0.01 -0.03 -0.23 8 1 -0.33 0.25 0.07 0.13 0.11 -0.02 -0.01 0.03 -0.23 9 1 0.19 0.00 0.07 0.08 -0.39 -0.05 0.22 0.03 0.21 10 1 0.10 0.02 0.07 0.07 -0.27 -0.01 -0.32 -0.15 0.01 11 1 -0.09 -0.02 -0.03 -0.07 -0.08 0.05 -0.39 -0.03 0.09 12 1 -0.32 -0.29 -0.10 -0.33 -0.06 0.18 0.15 -0.01 -0.16 13 1 -0.32 0.29 -0.10 0.33 -0.06 -0.18 0.15 0.01 -0.16 14 1 -0.09 0.02 -0.03 0.07 -0.08 -0.05 -0.39 0.03 0.09 15 1 0.10 -0.02 0.07 -0.07 -0.27 0.01 -0.32 0.15 0.01 16 1 0.19 0.00 0.07 -0.08 -0.39 0.05 0.22 -0.03 0.21 13 14 15 A A A Frequencies -- 1001.8230 1023.2588 1055.5485 Red. masses -- 1.1883 3.0111 1.6241 Frc consts -- 0.7027 1.8576 1.0661 IR Inten -- 0.0113 1.1117 3.3565 Raman Activ -- 0.5388 0.7908 7.3787 Depolar (P) -- 0.4927 0.7500 0.7500 Depolar (U) -- 0.6601 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.09 -0.07 0.16 0.01 0.05 0.06 0.01 2 6 -0.01 0.00 0.09 -0.07 -0.16 0.01 0.05 -0.06 0.01 3 6 -0.01 0.00 0.01 0.16 0.03 -0.03 -0.01 0.12 0.00 4 6 0.01 0.00 -0.01 -0.10 0.15 -0.02 -0.03 -0.08 -0.02 5 6 -0.01 0.00 0.01 -0.10 -0.15 -0.02 -0.03 0.08 -0.02 6 6 0.01 0.00 -0.01 0.16 -0.03 -0.03 -0.01 -0.12 0.00 7 1 -0.04 0.01 0.69 -0.03 0.17 -0.07 0.25 0.18 -0.02 8 1 0.04 0.01 -0.69 -0.03 -0.17 -0.07 0.25 -0.18 -0.02 9 1 -0.02 0.07 0.00 0.28 0.07 0.14 0.02 0.42 0.10 10 1 0.02 -0.09 -0.01 -0.08 -0.07 0.05 -0.05 0.34 0.05 11 1 0.01 -0.02 -0.01 0.12 -0.20 -0.03 -0.10 0.00 -0.01 12 1 0.01 0.01 0.02 -0.11 0.25 0.35 -0.17 -0.17 -0.07 13 1 -0.01 0.01 -0.02 -0.11 -0.25 0.35 -0.17 0.17 -0.07 14 1 -0.01 -0.02 0.01 0.12 0.20 -0.03 -0.10 0.00 -0.01 15 1 -0.02 -0.09 0.01 -0.08 0.07 0.05 -0.05 -0.34 0.05 16 1 0.02 0.07 0.00 0.28 -0.07 0.14 0.02 -0.42 0.10 16 17 18 A A A Frequencies -- 1079.9535 1108.2021 1171.3972 Red. masses -- 1.9959 1.8267 1.0831 Frc consts -- 1.3715 1.3218 0.8756 IR Inten -- 0.1356 0.0023 0.0015 Raman Activ -- 6.6241 0.9681 0.3141 Depolar (P) -- 0.7469 0.2226 0.7009 Depolar (U) -- 0.8551 0.3642 0.8242 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.04 0.00 -0.01 0.01 0.08 0.00 -0.01 -0.01 2 6 0.02 0.04 0.00 0.01 0.01 -0.08 0.00 -0.01 0.01 3 6 -0.04 -0.10 -0.04 0.00 -0.01 0.12 0.01 0.03 0.02 4 6 0.16 0.07 -0.01 0.00 0.02 -0.12 -0.04 -0.01 0.00 5 6 -0.16 0.07 0.01 0.00 0.02 0.12 0.04 -0.01 0.00 6 6 0.04 -0.10 0.04 0.00 -0.01 -0.12 -0.01 0.03 -0.02 7 1 -0.22 -0.07 -0.03 0.01 0.01 -0.01 0.38 0.20 0.03 8 1 0.22 -0.07 0.03 -0.01 0.01 0.01 -0.38 0.20 -0.03 9 1 -0.02 -0.20 -0.05 -0.21 0.24 -0.12 0.01 -0.36 -0.06 10 1 -0.02 -0.20 -0.06 0.32 -0.29 -0.04 0.02 -0.07 0.00 11 1 0.29 0.18 -0.03 0.07 -0.29 -0.12 -0.06 -0.05 0.00 12 1 0.39 0.20 -0.06 0.01 0.12 0.21 0.35 0.22 -0.01 13 1 -0.39 0.20 0.06 -0.01 0.12 -0.21 -0.35 0.22 0.01 14 1 -0.29 0.18 0.03 -0.07 -0.29 0.12 0.06 -0.05 0.00 15 1 0.02 -0.20 0.06 -0.32 -0.29 0.04 -0.02 -0.07 0.00 16 1 0.02 -0.20 0.05 0.21 0.24 0.12 -0.01 -0.36 0.06 19 20 21 A A A Frequencies -- 1173.7789 1260.5537 1282.5262 Red. masses -- 1.1692 1.1986 1.2833 Frc consts -- 0.9491 1.1221 1.2437 IR Inten -- 3.8179 0.1033 0.9593 Raman Activ -- 1.2529 21.9465 9.1320 Depolar (P) -- 0.7500 0.6004 0.7307 Depolar (U) -- 0.8571 0.7503 0.8444 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.05 0.04 0.02 0.02 0.02 0.01 -0.03 2 6 -0.01 0.00 0.05 -0.04 0.02 -0.02 -0.02 0.01 0.03 3 6 0.00 -0.01 -0.06 -0.03 -0.03 -0.02 -0.02 -0.03 0.00 4 6 0.00 0.00 0.02 0.05 0.00 0.04 0.02 0.01 -0.10 5 6 0.00 0.00 0.02 -0.05 0.00 -0.04 -0.02 0.01 0.10 6 6 0.00 0.01 -0.06 0.03 -0.03 0.02 0.02 -0.03 0.00 7 1 0.02 0.00 -0.14 0.44 0.24 0.00 0.19 0.11 0.02 8 1 0.02 0.00 -0.14 -0.44 0.24 0.00 -0.19 0.11 -0.02 9 1 0.09 -0.32 0.01 -0.04 0.20 0.01 -0.04 -0.25 -0.06 10 1 -0.14 0.39 0.05 -0.05 -0.31 -0.06 0.01 0.42 0.05 11 1 0.33 0.23 -0.02 0.07 0.14 0.04 0.30 0.00 -0.12 12 1 -0.13 -0.08 -0.01 -0.20 -0.17 -0.05 -0.25 -0.10 0.09 13 1 -0.13 0.08 -0.01 0.20 -0.17 0.05 0.25 -0.10 -0.09 14 1 0.33 -0.23 -0.02 -0.07 0.14 -0.04 -0.30 0.00 0.12 15 1 -0.14 -0.39 0.05 0.05 -0.31 0.06 -0.01 0.42 -0.05 16 1 0.09 0.32 0.01 0.04 0.20 -0.01 0.04 -0.25 0.06 22 23 24 A A A Frequencies -- 1305.9086 1367.9348 1390.3494 Red. masses -- 1.1716 1.3099 1.7496 Frc consts -- 1.1772 1.4441 1.9927 IR Inten -- 1.7130 1.1039 3.1378 Raman Activ -- 18.6464 0.4303 7.3661 Depolar (P) -- 0.7500 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 -0.01 0.03 0.02 0.03 0.01 0.00 0.00 0.06 -0.01 2 6 -0.01 -0.03 0.02 0.03 -0.01 0.00 0.00 -0.06 -0.01 3 6 0.01 0.03 0.04 0.01 -0.08 -0.01 0.00 0.13 0.00 4 6 -0.01 -0.03 -0.05 -0.07 -0.04 0.01 -0.05 -0.10 0.02 5 6 -0.01 0.03 -0.05 -0.07 0.04 0.01 -0.05 0.10 0.02 6 6 0.01 -0.03 0.04 0.01 0.08 -0.01 0.00 -0.13 0.00 7 1 -0.03 0.01 -0.04 -0.24 -0.15 -0.01 -0.06 0.03 0.01 8 1 -0.03 -0.01 -0.04 -0.24 0.15 -0.01 -0.06 -0.03 0.01 9 1 -0.01 -0.36 -0.06 0.00 0.36 0.06 0.05 -0.25 -0.01 10 1 0.07 0.31 0.06 0.00 0.21 0.03 0.00 -0.42 -0.07 11 1 -0.28 -0.26 -0.03 0.17 0.09 -0.01 0.27 0.25 -0.01 12 1 0.29 0.14 -0.05 0.38 0.21 -0.04 0.27 0.06 -0.08 13 1 0.29 -0.14 -0.05 0.38 -0.21 -0.04 0.27 -0.06 -0.08 14 1 -0.28 0.26 -0.03 0.17 -0.09 -0.01 0.26 -0.25 -0.01 15 1 0.07 -0.31 0.06 0.00 -0.21 0.03 0.00 0.42 -0.07 16 1 -0.01 0.36 -0.06 0.00 -0.36 0.06 0.05 0.25 -0.01 25 26 27 A A A Frequencies -- 1392.8549 1404.0841 1437.8047 Red. masses -- 1.3796 1.5378 1.5086 Frc consts -- 1.5770 1.7863 1.8375 IR Inten -- 0.0733 1.4362 0.5926 Raman Activ -- 5.2565 1.4809 1.3447 Depolar (P) -- 0.4077 0.2018 0.7500 Depolar (U) -- 0.5792 0.3359 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.02 0.00 -0.01 -0.02 0.00 0.08 0.11 0.01 2 6 0.02 -0.02 0.00 0.01 -0.02 0.00 0.08 -0.11 0.01 3 6 0.00 0.09 -0.01 -0.03 0.10 0.02 -0.04 0.03 0.00 4 6 -0.07 -0.05 -0.01 0.11 0.01 -0.01 0.04 0.02 -0.01 5 6 0.07 -0.05 0.01 -0.11 0.01 0.01 0.04 -0.02 -0.01 6 6 0.00 0.09 0.01 0.03 0.10 -0.02 -0.04 -0.03 0.00 7 1 -0.12 -0.08 -0.02 -0.08 -0.07 -0.01 -0.57 -0.26 -0.05 8 1 0.12 -0.08 0.02 0.08 -0.07 0.01 -0.57 0.26 -0.05 9 1 0.03 -0.14 -0.02 -0.01 -0.43 -0.05 -0.06 -0.04 -0.03 10 1 -0.04 -0.32 -0.05 0.05 -0.21 -0.05 -0.04 0.00 -0.01 11 1 0.51 0.24 -0.07 -0.30 -0.15 0.02 -0.11 0.01 0.01 12 1 -0.09 -0.05 0.00 -0.26 -0.22 -0.04 -0.22 -0.11 0.07 13 1 0.09 -0.05 0.00 0.26 -0.22 0.04 -0.22 0.11 0.07 14 1 -0.52 0.24 0.07 0.30 -0.15 -0.02 -0.11 -0.01 0.01 15 1 0.04 -0.32 0.05 -0.05 -0.21 0.05 -0.04 0.00 -0.01 16 1 -0.03 -0.14 0.02 0.01 -0.43 0.05 -0.06 0.04 -0.03 28 29 30 A A A Frequencies -- 1504.2901 1510.9031 1521.3347 Red. masses -- 1.0914 1.0817 1.0916 Frc consts -- 1.4552 1.4549 1.4885 IR Inten -- 0.0000 3.6617 3.0655 Raman Activ -- 49.0113 1.2855 18.8048 Depolar (P) -- 0.6448 0.7500 0.7500 Depolar (U) -- 0.7840 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 2 6 0.02 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 3 6 -0.05 0.00 -0.02 0.06 0.00 0.02 0.01 -0.01 0.00 4 6 0.00 -0.02 -0.01 0.00 0.00 0.00 0.02 -0.04 -0.04 5 6 0.00 -0.02 0.01 0.00 0.00 0.00 0.02 0.04 -0.04 6 6 0.05 0.00 0.02 0.06 0.00 0.02 0.01 0.01 0.00 7 1 0.02 0.02 0.00 0.02 0.00 0.00 0.04 0.02 0.00 8 1 -0.02 0.02 0.00 0.02 0.00 0.00 0.04 -0.02 0.00 9 1 0.25 -0.02 0.37 -0.28 0.05 -0.41 -0.01 0.00 -0.03 10 1 0.40 0.03 -0.17 -0.46 -0.04 0.19 -0.02 0.02 0.01 11 1 -0.09 0.22 0.00 0.02 -0.02 0.00 -0.26 0.42 0.00 12 1 -0.01 0.05 0.22 0.02 -0.01 -0.03 0.01 0.13 0.48 13 1 0.01 0.05 -0.22 0.02 0.01 -0.03 0.01 -0.13 0.48 14 1 0.09 0.22 0.00 0.02 0.02 0.00 -0.26 -0.42 0.00 15 1 -0.40 0.03 0.17 -0.46 0.04 0.19 -0.02 -0.02 0.01 16 1 -0.25 -0.02 -0.37 -0.28 -0.05 -0.41 -0.01 0.00 -0.03 31 32 33 A A A Frequencies -- 1531.8066 1737.5429 3004.3077 Red. masses -- 1.1000 6.1425 1.0698 Frc consts -- 1.5208 10.9262 5.6893 IR Inten -- 0.8385 2.6481 67.9938 Raman Activ -- 6.9202 13.7241 7.1810 Depolar (P) -- 0.2636 0.1048 0.6198 Depolar (U) -- 0.4172 0.1897 0.7653 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.47 0.06 0.04 0.00 0.00 0.00 2 6 0.00 0.00 0.00 -0.47 0.06 -0.04 0.00 0.00 0.00 3 6 0.03 0.00 0.01 0.05 -0.01 0.00 0.03 -0.01 0.05 4 6 0.02 -0.04 -0.03 -0.02 0.00 0.00 0.00 0.00 -0.01 5 6 -0.02 -0.04 0.03 0.02 0.00 0.00 0.00 0.00 -0.01 6 6 -0.03 0.00 -0.01 -0.05 -0.01 0.00 0.03 0.00 0.04 7 1 -0.02 -0.01 0.00 -0.17 -0.37 -0.02 0.01 -0.01 0.00 8 1 0.02 -0.01 0.00 0.17 -0.37 0.02 0.01 0.01 0.00 9 1 -0.12 0.00 -0.19 0.13 -0.20 0.08 -0.15 -0.02 0.13 10 1 -0.21 -0.02 0.09 0.13 -0.11 -0.05 -0.24 0.09 -0.67 11 1 -0.23 0.38 0.00 0.01 0.02 -0.01 0.01 0.00 0.09 12 1 -0.02 0.08 0.43 0.05 0.05 0.03 0.02 -0.03 0.01 13 1 0.02 0.08 -0.43 -0.05 0.05 -0.03 0.02 0.02 0.01 14 1 0.23 0.38 0.00 -0.01 0.02 0.01 0.01 0.00 0.08 15 1 0.21 -0.02 -0.09 -0.13 -0.11 0.05 -0.21 -0.08 -0.58 16 1 0.12 0.00 0.19 -0.13 -0.20 -0.08 -0.13 0.02 0.11 34 35 36 A A A Frequencies -- 3004.3724 3030.6915 3033.8879 Red. masses -- 1.0698 1.0700 1.0667 Frc consts -- 5.6893 5.7904 5.7850 IR Inten -- 0.3641 16.9878 9.3004 Raman Activ -- 239.7418 121.2736 23.8345 Depolar (P) -- 0.2057 0.4282 0.7500 Depolar (U) -- 0.3412 0.5996 0.8571 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 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.03 0.00 -0.04 -0.02 0.00 0.02 -0.02 0.00 0.02 4 6 0.00 0.00 0.00 0.00 -0.01 -0.05 0.01 -0.03 -0.03 5 6 0.00 0.00 -0.01 0.00 -0.01 0.05 0.01 0.03 -0.03 6 6 0.03 0.01 0.05 0.02 0.00 -0.02 -0.02 0.00 0.02 7 1 0.01 -0.02 0.00 0.00 -0.01 0.00 -0.01 0.01 0.00 8 1 -0.01 -0.02 0.00 0.00 -0.01 0.00 -0.01 -0.01 0.00 9 1 0.13 0.02 -0.11 0.22 0.03 -0.17 0.28 0.03 -0.20 10 1 0.21 -0.08 0.58 -0.02 0.00 -0.04 -0.02 0.01 -0.04 11 1 0.00 0.00 -0.04 0.06 -0.01 0.61 0.05 -0.01 0.48 12 1 -0.03 0.05 -0.01 -0.11 0.17 -0.06 -0.19 0.31 -0.11 13 1 0.03 0.05 0.02 0.11 0.17 0.06 -0.19 -0.31 -0.10 14 1 0.00 0.00 0.06 -0.06 -0.01 -0.61 0.05 0.01 0.48 15 1 -0.24 -0.09 -0.67 0.02 0.00 0.04 -0.02 -0.01 -0.04 16 1 -0.15 0.02 0.13 -0.22 0.03 0.17 0.28 -0.03 -0.20 37 38 39 A A A Frequencies -- 3049.7676 3049.7955 3077.4951 Red. masses -- 1.0877 1.0850 1.0969 Frc consts -- 5.9605 5.9462 6.1208 IR Inten -- 23.4353 82.7280 55.9661 Raman Activ -- 193.7262 57.0115 128.8854 Depolar (P) -- 0.2850 0.3182 0.3258 Depolar (U) -- 0.4436 0.4828 0.4914 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 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.02 0.00 -0.02 -0.05 -0.01 0.06 0.00 0.00 -0.01 4 6 0.00 0.00 -0.01 -0.01 0.02 0.02 -0.03 0.05 -0.03 5 6 -0.01 -0.02 0.02 -0.01 -0.01 0.00 0.03 0.05 0.03 6 6 -0.05 0.01 0.06 -0.01 0.00 0.02 0.00 0.00 0.01 7 1 -0.02 0.03 0.00 -0.01 0.01 0.00 0.00 -0.01 0.00 8 1 0.01 0.01 0.00 -0.02 -0.03 0.00 0.00 -0.01 0.00 9 1 -0.23 -0.03 0.17 0.64 0.09 -0.47 -0.01 0.00 0.00 10 1 0.03 -0.01 0.07 -0.09 0.03 -0.20 0.03 -0.01 0.07 11 1 0.01 0.00 0.13 -0.03 0.00 -0.31 0.02 0.01 0.23 12 1 0.01 -0.03 0.01 0.16 -0.27 0.09 0.33 -0.55 0.16 13 1 0.12 0.21 0.07 0.10 0.18 0.05 -0.33 -0.55 -0.16 14 1 -0.04 0.00 -0.33 -0.01 0.00 -0.07 -0.02 0.01 -0.23 15 1 -0.09 -0.03 -0.20 -0.03 -0.01 -0.06 -0.03 -0.01 -0.07 16 1 0.66 -0.09 -0.48 0.18 -0.02 -0.13 0.01 0.00 0.00 40 41 42 A A A Frequencies -- 3082.4630 3146.2079 3169.6112 Red. masses -- 1.1055 1.0840 1.0965 Frc consts -- 6.1890 6.3219 6.4906 IR Inten -- 65.7336 11.1913 50.6095 Raman Activ -- 52.9937 71.8885 183.1651 Depolar (P) -- 0.7500 0.7500 0.1528 Depolar (U) -- 0.8571 0.8571 0.2651 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.03 -0.05 0.00 0.04 -0.05 0.00 2 6 0.00 0.00 0.00 0.03 0.05 0.00 -0.04 -0.05 0.00 3 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.03 -0.04 0.05 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.03 0.04 0.05 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.01 0.00 -0.34 0.61 -0.03 -0.35 0.61 -0.04 8 1 0.00 -0.01 0.00 -0.34 -0.61 -0.03 0.35 0.61 0.04 9 1 0.05 0.01 -0.04 -0.03 0.00 0.02 0.03 0.00 -0.02 10 1 -0.04 0.01 -0.10 0.00 0.00 -0.01 0.01 0.00 0.01 11 1 -0.04 0.00 -0.46 0.00 0.00 0.01 0.00 0.00 -0.01 12 1 -0.26 0.43 -0.12 0.00 0.00 0.00 0.00 -0.01 0.00 13 1 -0.26 -0.43 -0.12 0.00 0.00 0.00 0.00 -0.01 0.00 14 1 -0.04 0.00 -0.46 0.00 0.00 0.01 0.00 0.00 0.01 15 1 -0.04 -0.01 -0.10 0.00 0.00 -0.01 -0.01 0.00 -0.01 16 1 0.05 -0.01 -0.04 -0.03 0.00 0.02 -0.03 0.00 0.02 ------------------- - 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 6 and mass 12.00000 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 1 and mass 1.00783 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 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 382.82027 398.83148 710.16716 X 1.00000 -0.00001 0.00241 Y 0.00001 1.00000 0.00000 Z -0.00241 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.22625 0.21717 0.12196 Rotational constants (GHZ): 4.71433 4.52507 2.54129 Zero-point vibrational energy 385913.5 (Joules/Mol) 92.23554 (Kcal/Mol) Warning -- explicit consideration of 5 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 238.83 402.57 572.34 658.89 722.36 (Kelvin) 945.07 1057.00 1192.38 1202.60 1278.13 1318.16 1359.65 1441.40 1472.24 1518.70 1553.81 1594.45 1685.38 1688.80 1813.65 1845.27 1878.91 1968.15 2000.40 2004.01 2020.16 2068.68 2164.34 2173.85 2188.86 2203.93 2499.93 4322.52 4322.62 4360.48 4365.08 4387.93 4387.97 4427.82 4434.97 4526.69 4560.36 Zero-point correction= 0.146987 (Hartree/Particle) Thermal correction to Energy= 0.152477 Thermal correction to Enthalpy= 0.153422 Thermal correction to Gibbs Free Energy= 0.118350 Sum of electronic and zero-point Energies= -234.501308 Sum of electronic and thermal Energies= -234.495818 Sum of electronic and thermal Enthalpies= -234.494873 Sum of electronic and thermal Free Energies= -234.529945 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 95.681 21.318 73.815 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.186 Vibrational 93.904 15.356 8.500 Vibration 1 0.624 1.884 2.480 Vibration 2 0.680 1.711 1.535 Vibration 3 0.764 1.475 0.971 Vibration 4 0.816 1.343 0.772 Vibration 5 0.857 1.245 0.653 Q Log10(Q) Ln(Q) Total Bot 0.365676D-54 -54.436904 -125.345604 Total V=0 0.148642D+14 13.172141 30.329975 Vib (Bot) 0.106140D-66 -66.974120 -154.213611 Vib (Bot) 1 0.121563D+01 0.084801 0.195262 Vib (Bot) 2 0.687202D+00 -0.162915 -0.375127 Vib (Bot) 3 0.448781D+00 -0.347965 -0.801220 Vib (Bot) 4 0.372040D+00 -0.429411 -0.988755 Vib (Bot) 5 0.326754D+00 -0.485779 -1.118549 Vib (V=0) 0.431444D+01 0.634924 1.461968 Vib (V=0) 1 0.181444D+01 0.258743 0.595778 Vib (V=0) 2 0.134985D+01 0.130286 0.299994 Vib (V=0) 3 0.117187D+01 0.068878 0.158598 Vib (V=0) 4 0.112323D+01 0.050468 0.116207 Vib (V=0) 5 0.109730D+01 0.040326 0.092853 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.117874D+06 5.071419 11.677373 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000082723 -0.000000662 -0.000018938 2 6 0.000084722 0.000004707 0.000018651 3 6 -0.000135394 -0.000043860 -0.000074860 4 6 -0.000016833 -0.000003677 -0.000025912 5 6 -0.000016982 0.000003221 0.000025585 6 6 -0.000135890 0.000037845 0.000073519 7 1 0.000004542 0.000008089 -0.000015665 8 1 0.000005160 -0.000009723 0.000016504 9 1 0.000028400 0.000025253 0.000011692 10 1 0.000009125 -0.000008162 0.000025770 11 1 0.000016224 0.000044288 0.000015545 12 1 0.000008783 -0.000003656 -0.000016087 13 1 0.000009176 0.000004004 0.000016226 14 1 0.000017025 -0.000043709 -0.000015875 15 1 0.000010284 0.000009089 -0.000024414 16 1 0.000028934 -0.000023046 -0.000011742 ------------------------------------------------------------------- Cartesian Forces: Max 0.000135890 RMS 0.000040537 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 0.000083( 1) -0.000001( 17) -0.000019( 33) 2 C 0.000085( 2) 0.000005( 18) 0.000019( 34) 3 C -0.000135( 3) -0.000044( 19) -0.000075( 35) 4 C -0.000017( 4) -0.000004( 20) -0.000026( 36) 5 C -0.000017( 5) 0.000003( 21) 0.000026( 37) 6 C -0.000136( 6) 0.000038( 22) 0.000074( 38) 7 H 0.000005( 7) 0.000008( 23) -0.000016( 39) 8 H 0.000005( 8) -0.000010( 24) 0.000017( 40) 9 H 0.000028( 9) 0.000025( 25) 0.000012( 41) 10 H 0.000009( 10) -0.000008( 26) 0.000026( 42) 11 H 0.000016( 11) 0.000044( 27) 0.000016( 43) 12 H 0.000009( 12) -0.000004( 28) -0.000016( 44) 13 H 0.000009( 13) 0.000004( 29) 0.000016( 45) 14 H 0.000017( 14) -0.000044( 30) -0.000016( 46) 15 H 0.000010( 15) 0.000009( 31) -0.000024( 47) 16 H 0.000029( 16) -0.000023( 32) -0.000012( 48) ------------------------------------------------------------------------ Internal Forces: Max 0.000135890 RMS 0.000040537 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 --- 0.00182 0.00508 0.01212 0.01483 0.02789 Eigenvalues --- 0.02984 0.04361 0.04560 0.04886 0.05130 Eigenvalues --- 0.05199 0.05303 0.05683 0.06708 0.07413 Eigenvalues --- 0.07755 0.08557 0.09052 0.10223 0.13094 Eigenvalues --- 0.13647 0.15908 0.15980 0.19343 0.19915 Eigenvalues --- 0.21718 0.22226 0.33611 0.35471 0.51364 Eigenvalues --- 0.53813 0.63607 0.68795 0.74723 0.76537 Eigenvalues --- 0.77834 0.80317 0.80319 0.84410 0.90202 Eigenvalues --- 0.92548 1.44165 Angle between quadratic step and forces= 74.82 degrees. Linear search not attempted -- first point. TrRot= -0.000050 -0.000004 -0.000003 0.000000 0.000001 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -2.46851 0.00008 0.00000 0.00011 0.00006 -2.46845 Y1 0.00128 0.00000 0.00000 0.00013 0.00013 0.00140 Z1 -1.26275 -0.00002 0.00000 -0.00001 -0.00001 -1.26276 X2 -2.46752 0.00008 0.00000 0.00013 0.00008 -2.46744 Y2 -0.06747 0.00000 0.00000 -0.00024 -0.00025 -0.06772 Z2 1.26292 0.00002 0.00000 -0.00001 -0.00001 1.26291 X3 -0.08953 -0.00014 0.00000 -0.00035 -0.00040 -0.08993 Y3 -0.04528 -0.00004 0.00000 0.00007 0.00007 -0.04521 Z3 2.83992 -0.00007 0.00000 0.00001 0.00001 2.83993 X4 2.24378 -0.00002 0.00000 -0.00002 -0.00007 2.24371 Y4 0.70860 0.00000 0.00000 -0.00036 -0.00037 0.70824 Z4 1.28214 -0.00003 0.00000 0.00010 0.00009 1.28223 X5 2.26198 -0.00002 0.00000 -0.00008 -0.00013 2.26184 Y5 -0.64800 0.00000 0.00000 0.00028 0.00028 -0.64772 Z5 -1.28226 0.00003 0.00000 -0.00012 -0.00013 -1.28238 X6 -0.09091 -0.00014 0.00000 -0.00034 -0.00039 -0.09130 Y6 0.04268 0.00004 0.00000 0.00009 0.00008 0.04277 Z6 -2.83993 0.00007 0.00000 0.00000 0.00000 -2.83993 X7 -4.26159 0.00000 0.00000 0.00014 0.00009 -4.26151 Y7 0.02305 0.00001 0.00000 0.00032 0.00032 0.02337 Z7 -2.27505 -0.00002 0.00000 -0.00008 -0.00008 -2.27513 X8 -4.25933 0.00001 0.00000 0.00018 0.00013 -4.25920 Y8 -0.13709 -0.00001 0.00000 -0.00074 -0.00074 -0.13784 Z8 2.27531 0.00002 0.00000 0.00008 0.00008 2.27540 X9 -0.32643 0.00003 0.00000 0.00007 0.00002 -0.32641 Y9 1.25139 0.00003 0.00000 0.00113 0.00112 1.25252 Z9 4.44468 0.00001 0.00000 -0.00067 -0.00067 4.44401 X10 0.19656 0.00001 0.00000 -0.00037 -0.00042 0.19614 Y10 -1.92572 -0.00001 0.00000 0.00061 0.00061 -1.92511 Z10 3.68752 0.00003 0.00000 0.00135 0.00135 3.68886 X11 2.21572 0.00002 0.00000 0.00096 0.00091 2.21663 Y11 2.76042 0.00004 0.00000 -0.00010 -0.00011 2.76031 Z11 0.96257 0.00002 0.00000 0.00093 0.00092 0.96350 X12 3.97618 0.00001 0.00000 -0.00009 -0.00014 3.97604 Y12 0.29381 0.00000 0.00000 -0.00133 -0.00133 0.29247 Z12 2.34230 -0.00002 0.00000 -0.00016 -0.00016 2.34214 X13 3.98249 0.00001 0.00000 -0.00013 -0.00018 3.98231 Y13 -0.18670 0.00000 0.00000 0.00112 0.00112 -0.18558 Z13 -2.34255 0.00002 0.00000 0.00015 0.00015 -2.34240 X14 2.28925 0.00002 0.00000 0.00071 0.00067 2.28991 Y14 -2.69982 -0.00004 0.00000 0.00004 0.00003 -2.69978 Z14 -0.96265 -0.00002 0.00000 -0.00099 -0.00100 -0.96365 X15 0.14445 0.00001 0.00000 -0.00028 -0.00033 0.14412 Y15 1.92997 0.00001 0.00000 -0.00029 -0.00030 1.92967 Z15 -3.68792 -0.00002 0.00000 -0.00097 -0.00097 -3.68889 X16 -0.29303 0.00003 0.00000 0.00014 0.00009 -0.29294 Y16 -1.26019 -0.00002 0.00000 -0.00066 -0.00066 -1.26085 Z16 -4.44443 -0.00001 0.00000 0.00043 0.00043 -4.44400 Item Value Threshold Converged? Maximum Force 0.000136 0.000450 YES RMS Force 0.000041 0.000300 YES Maximum Displacement 0.001345 0.001800 YES RMS Displacement 0.000529 0.001200 YES Predicted change in Energy=-1.349923D-07 Optimization completed. -- Stationary point found. 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File lengths (MBytes): RWF= 27 Int= 0 D2E= 0 Chk= 10 Scr= 1 Normal termination of Gaussian 03 at Thu Dec 16 16:17:46 2010.